From caf074a267dd8f0eda75a470f51a9a82b2e1bdb9 Mon Sep 17 00:00:00 2001 From: David Bardwell Date: Wed, 5 Mar 2025 10:28:59 +0000 Subject: [PATCH 1/6] Initial check-in of CoRE-MOF notebook --- notebooks/CoRE-MOF/README.md | 9 + .../download_unmodified_MOFs_from_CSD.ipynb | 368 + .../list_coremof_csd_unmodified_20250227.json | 26382 ++++++++++++++++ .../CR/ASR/2004[Co][rtl]3[ASR]2.cif | 135 + .../CoRE-MOF/structures/CR/ASR/ABAVOP.cif | 134 + .../CoRE-MOF/structures/CR/ASR/ABUXUT.cif | 261 + .../CoRE-MOF/structures/CR/ASR/ACENIF.cif | 379 + .../CoRE-MOF/structures/CR/ASR/ACODAA.cif | 102 + .../CoRE-MOF/structures/CR/ASR/ACODED.cif | 203 + .../CoRE-MOF/structures/CR/ASR/ACODIH.cif | 939 + .../CoRE-MOF/structures/CR/ASR/ACOLUB.cif | 388 + .../CoRE-MOF/structures/CR/ASR/ADABAK.cif | 172 + .../CoRE-MOF/structures/CR/ASR/AFADAN.cif | 200 + .../CoRE-MOF/structures/CR/ASR/AFITIT.cif | 859 + .../CoRE-MOF/structures/CR/FSR/ABAVOP.cif | 186 + .../CoRE-MOF/structures/CR/FSR/ABUXUT.cif | 261 + .../CoRE-MOF/structures/CR/FSR/ACENIF.cif | 379 + .../CoRE-MOF/structures/CR/FSR/ACODED.cif | 203 + .../CoRE-MOF/structures/CR/FSR/ACODIH.cif | 939 + .../CoRE-MOF/structures/CR/FSR/ACOLUB.cif | 388 + .../CoRE-MOF/structures/CR/FSR/ADABAK.cif | 172 + .../CoRE-MOF/structures/CR/FSR/ADAQAA.cif | 433 + .../CoRE-MOF/structures/CR/FSR/ADOGUZ.cif | 392 + .../CoRE-MOF/structures/CR/FSR/AFADAN.cif | 200 + .../CoRE-MOF/structures/CR/Ion/ADOBEB.cif | 383 + .../CoRE-MOF/structures/CR/Ion/ADOCAY.cif | 382 + .../CoRE-MOF/structures/CR/Ion/ADOCIG.cif | 382 + .../CoRE-MOF/structures/CR/Ion/ANAGOO.cif | 317 + .../CoRE-MOF/structures/CR/Ion/AVAGIP.cif | 198 + .../CoRE-MOF/structures/CR/Ion/AVIVIK.cif | 289 + .../CoRE-MOF/structures/CR/Ion/AVIVUW.cif | 269 + .../CoRE-MOF/structures/CR/Ion/BAMKIM.cif | 192 + .../CoRE-MOF/structures/CR/Ion/BELVAR.cif | 305 + .../CoRE-MOF/structures/CR/Ion/BOPHIZ.cif | 530 + notebooks/CoRE-MOF/structures/NCR/ABECIX.cif | 339 + notebooks/CoRE-MOF/structures/NCR/ABECOD.cif | 394 + notebooks/CoRE-MOF/structures/NCR/ABECUJ.cif | 344 + notebooks/CoRE-MOF/structures/NCR/ABEDEU.cif | 315 + notebooks/CoRE-MOF/structures/NCR/ABEDIY.cif | 430 + notebooks/CoRE-MOF/structures/NCR/ABEMIF.cif | 547 + notebooks/CoRE-MOF/structures/NCR/ABETIN.cif | 438 + notebooks/CoRE-MOF/structures/NCR/ABINIM.cif | 373 + notebooks/CoRE-MOF/structures/NCR/ACATAA.cif | 573 + 43 files changed, 41084 insertions(+) create mode 100644 notebooks/CoRE-MOF/README.md create mode 100644 notebooks/CoRE-MOF/download_unmodified_MOFs_from_CSD.ipynb create mode 100644 notebooks/CoRE-MOF/list_coremof_csd_unmodified_20250227.json create mode 100644 notebooks/CoRE-MOF/structures/CR/ASR/2004[Co][rtl]3[ASR]2.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/ASR/ABAVOP.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/ASR/ABUXUT.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/ASR/ACENIF.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/ASR/ACODAA.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/ASR/ACODED.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/ASR/ACODIH.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/ASR/ACOLUB.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/ASR/ADABAK.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/ASR/AFADAN.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/ASR/AFITIT.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/FSR/ABAVOP.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/FSR/ABUXUT.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/FSR/ACENIF.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/FSR/ACODED.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/FSR/ACODIH.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/FSR/ACOLUB.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/FSR/ADABAK.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/FSR/ADAQAA.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/FSR/ADOGUZ.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/FSR/AFADAN.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/Ion/ADOBEB.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/Ion/ADOCAY.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/Ion/ADOCIG.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/Ion/ANAGOO.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/Ion/AVAGIP.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/Ion/AVIVIK.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/Ion/AVIVUW.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/Ion/BAMKIM.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/Ion/BELVAR.cif create mode 100644 notebooks/CoRE-MOF/structures/CR/Ion/BOPHIZ.cif create mode 100644 notebooks/CoRE-MOF/structures/NCR/ABECIX.cif create mode 100644 notebooks/CoRE-MOF/structures/NCR/ABECOD.cif create mode 100644 notebooks/CoRE-MOF/structures/NCR/ABECUJ.cif create mode 100644 notebooks/CoRE-MOF/structures/NCR/ABEDEU.cif create mode 100644 notebooks/CoRE-MOF/structures/NCR/ABEDIY.cif create mode 100644 notebooks/CoRE-MOF/structures/NCR/ABEMIF.cif create mode 100644 notebooks/CoRE-MOF/structures/NCR/ABETIN.cif create mode 100644 notebooks/CoRE-MOF/structures/NCR/ABINIM.cif create mode 100644 notebooks/CoRE-MOF/structures/NCR/ACATAA.cif diff --git a/notebooks/CoRE-MOF/README.md b/notebooks/CoRE-MOF/README.md new file mode 100644 index 0000000..a748b81 --- /dev/null +++ b/notebooks/CoRE-MOF/README.md @@ -0,0 +1,9 @@ +# CoRE-MOF + +This package contains shared functionality that is used to export entries used by CoRE-MOF + +download_unmodified_MOFs_from_CSD.ipynb: a script for downloading structures of CSD-unmodified dataset. +list_coremof_csd_unmodified_20250227.json: a list of structures of CSD-unmodified dataset. +structures: an successful case by using the script. + +Please see [the CoRE-MOF tools site](https://coremof-tools.readthedocs.io/en/latest/index.html) for more information. \ No newline at end of file diff --git a/notebooks/CoRE-MOF/download_unmodified_MOFs_from_CSD.ipynb b/notebooks/CoRE-MOF/download_unmodified_MOFs_from_CSD.ipynb new file mode 100644 index 0000000..5d53ccf --- /dev/null +++ b/notebooks/CoRE-MOF/download_unmodified_MOFs_from_CSD.ipynb @@ -0,0 +1,368 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "43d1d18f-6770-4d51-acdc-b6abeefb20e1", + "metadata": {}, + "source": [ + "## get list of CoRE MOF - CSD - unmodified" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "id": "f2ffddd5-373d-4569-ad30-6227c7fe746e", + "metadata": {}, + "outputs": [], + "source": [ + "import json" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "id": "0c5aff3d-56fc-47b6-8644-61dbfb9c67c5", + "metadata": {}, + "outputs": [], + "source": [ + "with open(\"./list_coremof_csd_unmodified_20250227.json\", \"r\") as f:\n", + " csd_unmodified = json.load(f)" + ] + }, + { + "cell_type": "markdown", + "id": "8c3447f3-9938-48d4-a8b8-939ac3ce7f40", + "metadata": {}, + "source": [ + "### there are two subset (CR & NCR)\n", + "\n", + "```python\n", + " CSD Unmodified Dataset # (N = 12,261)\n", + " │\n", + " ├── CR # computation-ready (N = 4,703)\n", + " │ │\n", + " │ ├── ASR # all solvent removed (N = 1,894)\n", + " │ ├── FSR # free solvent removed (N = 2,657)\n", + " │ └── Ion # with ion (N = 152)\n", + " │\n", + " └── NCR # not computation-ready (N = 7,558)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 36, + "id": "55deb24d-8d13-441f-acd6-bca911ee75ae", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "dict_keys(['CR', 'NCR'])" + ] + }, + "execution_count": 36, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "csd_unmodified.keys()" + ] + }, + { + "cell_type": "code", + "execution_count": 38, + "id": "0936cfd5-bb33-4e14-9de4-30282bd7d40a", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "dict_keys(['ASR', 'FSR', 'ION'])" + ] + }, + "execution_count": 38, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "csd_unmodified[\"CR\"].keys()" + ] + }, + { + "cell_type": "markdown", + "id": "1333bfb5-811e-480b-96e2-1b822449a2a6", + "metadata": {}, + "source": [ + "**Note that the refcode in the CoRE MOF DB has an additional string ending such as “_ASR_pacman”.**" + ] + }, + { + "cell_type": "markdown", + "id": "4a9fc947-3205-46d4-83a2-5fed8176d900", + "metadata": {}, + "source": [ + "**For CR subset, there are CoRE MOF ID and REFCODE.**\n", + "**For NCR subset, there is only REFCODE.**" + ] + }, + { + "cell_type": "code", + "execution_count": 60, + "id": "73643f82-05ca-4905-8699-1e717aa16f2c", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "ABUXUT_ASR_pacman\n", + "2016[Cu][nan]3[ASR]1\n" + ] + } + ], + "source": [ + "# example for CR\n", + "print(csd_unmodified[\"CR\"][\"ASR\"][1][0])\n", + "print(csd_unmodified[\"CR\"][\"ASR\"][1][1])" + ] + }, + { + "cell_type": "code", + "execution_count": 64, + "id": "ec0e0fd1-e20f-4459-bcc0-3ddcca5cd9d8", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "ABECIX_FSR_pacman\n" + ] + } + ], + "source": [ + "# example for NCR\n", + "print(csd_unmodified[\"NCR\"][0])" + ] + }, + { + "cell_type": "markdown", + "id": "a847770f-4dac-4888-a469-f050e330d959", + "metadata": {}, + "source": [ + "## download original CIFs from CSD\n", + "you need install [*CSD python API*](https://downloads.ccdc.cam.ac.uk/documentation/API/installation_notes.html) and activate the licence first." + ] + }, + { + "cell_type": "markdown", + "id": "ae5f4c8c-2266-4638-b47c-aeb3ad293f30", + "metadata": {}, + "source": [ + "and install [CoREMOF_tools](https://coremof-tools.readthedocs.io/en/latest/index.html) by `pip install CoREMOF-tools`" + ] + }, + { + "cell_type": "code", + "execution_count": 70, + "id": "91208e59-7bf6-4812-89b6-13943ba35a99", + "metadata": {}, + "outputs": [], + "source": [ + "from CoREMOF.structure import download_from_CSD" + ] + }, + { + "cell_type": "code", + "execution_count": 74, + "id": "be948ea1-8a5e-4a72-be5e-7a8c0059043f", + "metadata": {}, + "outputs": [], + "source": [ + "### download ASR structure\n", + "\n", + "for refcodes in csd_unmodified[\"CR\"][\"ASR\"][:10]: # test for 10 structures\n", + " refcode = refcodes[0].replace(\"_ASR_pacman\", \"\")\n", + " download_from_CSD(refcode=refcode, output_folder=\"./structures/CR/ASR\")" + ] + }, + { + "cell_type": "code", + "execution_count": 76, + "id": "75e0c9d2-bdb2-424d-9158-29003a9fde16", + "metadata": {}, + "outputs": [], + "source": [ + "### download FSR structure\n", + "\n", + "for refcodes in csd_unmodified[\"CR\"][\"FSR\"][:10]: # test for 10 structures\n", + " refcode = refcodes[0].replace(\"_FSR_pacman\", \"\")\n", + " download_from_CSD(refcode=refcode, output_folder=\"./structures/CR/FSR\")" + ] + }, + { + "cell_type": "code", + "execution_count": 78, + "id": "a0399d5e-2a57-4ede-b95e-0ba263fd4ae6", + "metadata": {}, + "outputs": [], + "source": [ + "### download Ion structure\n", + "\n", + "for refcodes in csd_unmodified[\"CR\"][\"ION\"][:10]: # test for 10 structures\n", + " refcode = refcodes[0].replace(\"_ion_pacman\", \"\")\n", + " download_from_CSD(refcode=refcode, output_folder=\"./structures/CR/Ion\")" + ] + }, + { + "cell_type": "code", + "execution_count": 86, + "id": "691e839a-387b-44d9-88b2-2e27b44bee94", + "metadata": {}, + "outputs": [], + "source": [ + "### download NCR structure\n", + "\n", + "for refcode in csd_unmodified[\"NCR\"][:10]: # test for 10 structures\n", + " refcode = refcode.split(\"_\")[0]\n", + " download_from_CSD(refcode=refcode, output_folder=\"./structures/NCR/\")" + ] + }, + { + "cell_type": "markdown", + "id": "61e48f31-6cc1-4388-9095-b88270351ec1", + "metadata": {}, + "source": [ + "### process the structures" + ] + }, + { + "cell_type": "markdown", + "id": "b450249b-421c-429d-9f81-8cffd0611c0e", + "metadata": {}, + "source": [ + "since solvent removal is not required, only make primitive cell and make P1 are needed." + ] + }, + { + "cell_type": "code", + "execution_count": 110, + "id": "5a5af1da-b1a5-4ea7-ab76-9c6a074f4497", + "metadata": {}, + "outputs": [], + "source": [ + "from CoREMOF.structure import make_primitive_p1" + ] + }, + { + "cell_type": "code", + "execution_count": 116, + "id": "1abd657b-4771-49e4-9bef-9bd2f1cb97eb", + "metadata": { + "scrolled": true + }, + "outputs": [], + "source": [ + "structure_pri = make_primitive_p1(filename=\"./structures/CR/ASR/\"+csd_unmodified[\"CR\"][\"ASR\"][0][0].split(\"_\")[0]+\".cif\") # ABAVOP " + ] + }, + { + "cell_type": "markdown", + "id": "d0120d89-9667-45ea-b71a-aa19d6ab90fc", + "metadata": {}, + "source": [ + "predict partial atom charge by [PACMAN Charge](https://pubs.acs.org/doi/10.1021/acs.jctc.4c00434)\n", + "install by `pip install pip install PACMAN-charge`" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "id": "001ba16b-c921-41bf-acb9-da36bdf6f8c6", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "CIF Name: ./structures/CR/ASR/ABAVOP.cif\n", + "Charge Type: DDEC6\n", + "Digits: 10\n", + "Atom Type: True\n", + "Neutral: True\n", + "Keep Connect: False\n", + "Compelete and save as ./structures/CR/ASR/ABAVOP_pacman.cif\n" + ] + } + ], + "source": [ + "from PACMANCharge import pmcharge\n", + "pmcharge.predict(cif_file=\"./structures/CR/ASR/\"+csd_unmodified[\"CR\"][\"ASR\"][0][0].split(\"_\")[0]+\".cif\", # ABAVOP \n", + " charge_type=\"DDEC6\",\n", + " digits=10,\n", + " atom_type=True,neutral=True,\n", + " keep_connect=False)" + ] + }, + { + "cell_type": "markdown", + "id": "a7c0a0af-4549-405b-96df-7b4d56525b51", + "metadata": {}, + "source": [ + "**if you want to use CoRE MOF ID, you can change REFCODE to CoRE MOF ID**" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "id": "4117005e-abde-4d54-bc4b-62a38c0758dd", + "metadata": {}, + "outputs": [], + "source": [ + "import os" + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "id": "3069a5d1-4b34-45c4-9e78-ba8f5468a4ea", + "metadata": {}, + "outputs": [], + "source": [ + "os.rename(\"./structures/CR/ASR/\"+csd_unmodified[\"CR\"][\"ASR\"][0][0].split(\"_\")[0]+\"_pacman.cif\", \"./structures/CR/ASR/\" + csd_unmodified[\"CR\"][\"ASR\"][0][1]+\".cif\") \n", + "# ABAVOP_pacman.cif -> 2004[Co][rtl]3[ASR]2.cif" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "e294f9dd-d61e-4078-be4e-57b3c34b0846", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python [conda env:base] *", + "language": "python", + "name": "conda-base-py" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.5" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/notebooks/CoRE-MOF/list_coremof_csd_unmodified_20250227.json b/notebooks/CoRE-MOF/list_coremof_csd_unmodified_20250227.json new file mode 100644 index 0000000..8b4b994 --- /dev/null +++ b/notebooks/CoRE-MOF/list_coremof_csd_unmodified_20250227.json @@ -0,0 +1,26382 @@ +{ + "CR": { + "ASR": [ + [ + "ABAVOP_ASR_pacman", + "2004[Co][rtl]3[ASR]2" + ], + [ + "ABUXUT_ASR_pacman", + "2016[Cu][nan]3[ASR]1" + ], + [ + "ACENIF_ASR_pacman", + "2015[Zn][dia]3[ASR]1" + ], + [ + "ACODAA_ASR_pacman", + "2017[Fe][pts]3[ASR]1" + ], + [ + "ACODED_ASR_pacman", + "2012[Cu][apo]3[ASR]1" + ], + [ + "ACODIH_ASR_pacman", + "2012[Zn][nan]3[ASR]1" + ], + [ + "ACOLUB_ASR_pacman", + "2012[Cd][fsc]3[ASR]1" + ], + [ + "ADABAK_ASR_pacman", + "2012[Cu][tfw]2[ASR]1" + ], + [ + "AFADAN_ASR_pacman", + "0000[Fe][pcu]3[ASR]1" + ], + [ + "AFITIT_ASR_pacman", + "2008[Zn][pcu]3[ASR]1" + ], + [ + "AFUKAP_ASR_pacman", + "2013[Mn][fsc]3[ASR]1" + 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"ADUWON_FSR_pacman", + "AFERIQ_ASR_pacman", + "AFERIQ_FSR_pacman", + "AFIBEA_FSR_pacman", + "AFITOZ_ASR_pacman", + "AFITOZ_FSR_pacman", + "AFITUF_ASR_pacman", + "AFITUF_FSR_pacman", + "AFUCAI_FSR_pacman", + "AFUDIR_FSR_pacman", + "AFUDOX_FSR_pacman", + "AFUDUD_FSR_pacman", + "AFUFAL_FSR_pacman", + "AFUFEP_FSR_pacman", + "AFUJUI_ASR_pacman", + "AFUJUI_FSR_pacman", + "AFUKIX_FSR_pacman", + "AFUVIK_ASR_pacman", + "AFUVIK_FSR_pacman", + "AGIREP_FSR_pacman", + "AGOFEJ_FSR_pacman", + "AGOVUP_ASR_pacman", + "AGOVUP_FSR_pacman", + "AGUVOO_FSR_pacman", + "AHAPUV_ASR_pacman", + "AHAPUV_FSR_pacman", + "AHETAK_ASR_pacman", + "AHETAK_FSR_pacman", + "AHIJUZ_FSR_pacman", + "AHIKEK_FSR_pacman", + "AHIKOT_ASR_pacman", + "AHIKOT_FSR_pacman", + "AJAKON_FSR_pacman", + "AJECIE_ASR_pacman", + "AJECIE_FSR_pacman", + "AJEDEB_FSR_pacman", + "AJIHAE_ASR_pacman", + "AJIHAE_FSR_pacman", + "AJIMEN_ASR_pacman", + "AJIMEN_FSR_pacman", + "AJOHUE_ASR_pacman", + "AJOHUE_FSR_pacman", + "AJOPIB_FSR_pacman", + "AJOQEW_ASR_pacman", + "AJOQEW_FSR_pacman", + "AJOQIA_ASR_pacman", + "AJOQIA_FSR_pacman", + "AJOQOG_ASR_pacman", + "AJOQOG_FSR_pacman", + "AJOQUM_ASR_pacman", + "AJOQUM_FSR_pacman", + "AJORAT_ASR_pacman", + "AJORAT_FSR_pacman", + "AJUFAP_ASR_pacman", + "AJUFAP_FSR_pacman", + "AJUFET_ASR_pacman", + "AJUFIX_ASR_pacman", + "AJUFIX_FSR_pacman", + "AJUGIY_ASR_pacman", + "AJUGIY_FSR_pacman", + "AJUGOE_ASR_pacman", + "AJUGOE_FSR_pacman", + "AJUGUK_ASR_pacman", + "AJUGUK_FSR_pacman", + "AKIXEZ_FSR_pacman", + "AKOXIJ_FSR_pacman", + "ALAMUW_FSR_pacman", + "ALANAD_FSR_pacman", + "ALASEN_ASR_pacman", + "ALASEN_FSR_pacman", + "ALECAY_FSR_pacman", + "ALECEC_FSR_pacman", + "ALECIG_FSR_pacman", + "ALEHUW_ASR_pacman", + "ALEHUW_FSR_pacman", + "ALEJAE_FSR_pacman", + "ALEJEI_FSR_pacman", + "ALEJIM_FSR_pacman", + "ALIBUT_ASR_pacman", + "ALIBUT_FSR_pacman", + "ALICEE_ASR_pacman", + "ALICEE_FSR_pacman", + "ALICII_ASR_pacman", + "ALICII_FSR_pacman", + "ALULID_FSR_pacman", + "ALUQEG_ASR_pacman", + "ALUQEG_FSR_pacman", + "AMEJIM_ASR_pacman", + "AMEJIM_FSR_pacman", + "AMEJOS_ion_pacman", + "AMUCOB_ASR_pacman", + "AMUCOB_FSR_pacman", + "AMUFAR_FSR_pacman", + "AMUWIP_ion_pacman", + "AMUWUB_FSR_pacman", + "AMUXAI_FSR_pacman", + "ANAGII_ASR_pacman", + "ANAGII_FSR_pacman", + "ANAPIR_ion_pacman", + "ANEHEI_FSR_pacman", + "ANEKUC_FSR_pacman", + "ANOMOG_FSR_pacman", + "ANOMUM_FSR_pacman", + "ANONAT_FSR_pacman", + "ANUGEW_FSR_pacman", + "ANUGIA_FSR_pacman", + "ANUGOG_FSR_pacman", + "ANUZOB_ASR_pacman", + "ANUZOB_FSR_pacman", + "APACAX_ion_pacman", + "APEBOO_FSR_pacman", + "APUPEH_FSR_pacman", + "AQIQIC_FSR_pacman", + "AQIXUV_FSR_pacman", + "AQOLEZ_FSR_pacman", + "AQOLID_FSR_pacman", + "AQOLOJ_FSR_pacman", + "AQOMAW_FSR_pacman", + "AQOMEA_FSR_pacman", + "AQOREG_ASR_pacman", + "AQOREG_FSR_pacman", + "ARAJEK_ASR_pacman", + "ARAJEK_FSR_pacman", + "ARIQEA_FSR_pacman", + "AROFAP_FSR_pacman", + "AROFET_FSR_pacman", + "AROQAB_ASR_pacman", + "AROQAB_FSR_pacman", + "ASAGAF_ASR_pacman", + "ASAGAF_FSR_pacman", + "ASECUY_FSR_pacman", + "ASEXED_ASR_pacman", + "ASEXED_FSR_pacman", + "ASEYII_ASR_pacman", + "ASEYII_FSR_pacman", + "ASINEX_FSR_pacman", + "ASINIB_FSR_pacman", + "ASIRAX_ASR_pacman", + "ASIRAX_FSR_pacman", + "ASIREB_ASR_pacman", + "ASIREB_FSR_pacman", + "ASIVAB_FSR_pacman", + "ASIVEF_FSR_pacman", + "ASIXUY_ASR_pacman", + "ASIXUY_FSR_pacman", + "ASOSUY_FSR_pacman", + "ASUJAB_ASR_pacman", + "ASUJAB_FSR_pacman", + "ATAYAX_FSR_pacman", + "ATAYEB_FSR_pacman", + "ATEZEG_FSR_pacman", + "ATEZIK_FSR_pacman", + "ATICEL_ion_pacman", + "ATOMOO_FSR_pacman", + "ATOXAJ_ASR_pacman", + "ATOXAJ_FSR_pacman", + "ATUZEW_FSR_pacman", + "AVAJUE02_FSR_pacman", + "AVEMEU_ASR_pacman", + "AVEMEU_FSR_pacman", + "AVEQID_FSR_pacman", + "AVERUP_ASR_pacman", + "AVERUP_FSR_pacman", + "AVESUR_FSR_pacman", + "AVETAY_ion_pacman", + "AVILEY_FSR_pacman", + "AVOSIO_FSR_pacman", + "AWAWUR_FSR_pacman", + "AWEFAK01_ion_pacman", + "AWEFAK_ion_pacman", + "AWEWOP_FSR_pacman", + "AWEYAE_ASR_pacman", + "AWEYAE_FSR_pacman", + "AWITAE_FSR_pacman", + "AWOTIR_FSR_pacman", + "AWUNOX_ASR_pacman", + "AWUNOX_FSR_pacman", + "AWUPOZ_FSR_pacman", + "AWUVIZ_ASR_pacman", + "AWUVIZ_FSR_pacman", + "AXABUZ_FSR_pacman", + "AXEPEB_ASR_pacman", + "AXEPEB_FSR_pacman", + "AXEPOL_ASR_pacman", + "AXEPOL_FSR_pacman", + "AXEYUA_ASR_pacman", + "AXEYUA_FSR_pacman", + "AXEZAH_ASR_pacman", + "AXEZAH_FSR_pacman", + "AXEZEL_ASR_pacman", + "AXEZEL_FSR_pacman", + "AXICOB_ASR_pacman", + "AXICOB_FSR_pacman", + "AXIMUS_ASR_pacman", + "AXIMUS_FSR_pacman", + "AXINAX01_FSR_pacman", + "AXINAX_FSR_pacman", + "AXINIF_FSR_pacman", + "AXUBAW_ASR_pacman", + "AXUBAW_FSR_pacman", + "AXUHAD_FSR_pacman", + "AXUVAT_FSR_pacman", + "AYOQEM_FSR_pacman", + "AYOVAO_FSR_pacman", + "AYUJIP_FSR_pacman", + "AZALOF_ASR_pacman", + "AZALOF_FSR_pacman", + "AZIHOI_ASR_pacman", + "AZIHOI_FSR_pacman", + "AZUHOV_FSR_pacman", + "AZUJOX_FSR_pacman", + "BABREE_FSR_pacman", + "BABRII_ASR_pacman", + "BABRII_FSR_pacman", + "BADXAI_FSR_pacman", + "BADXUC_ASR_pacman", + "BADXUC_FSR_pacman", + "BAFHAU_ASR_pacman", + "BAFHAU_FSR_pacman", + "BAJGIG_ion_pacman", + "BAJGOM_FSR_pacman", + "BAJGUS_ASR_pacman", + "BAJGUS_FSR_pacman", + "BAJHED_ASR_pacman", + "BAJHED_FSR_pacman", + "BAKGIF_FSR_pacman", + "BAKJEE_FSR_pacman", + "BAKJOO_FSR_pacman", + "BAMMUA_ASR_pacman", + "BAMMUA_FSR_pacman", + "BAMNEL_ASR_pacman", + "BAMNEL_FSR_pacman", + "BAPDAA_FSR_pacman", + "BAQXAV_ASR_pacman", + "BAQXAV_FSR_pacman", + "BARZUR_FSR_pacman", + "BATJUE_ASR_pacman", + "BATJUE_FSR_pacman", + "BAXFUD_ion_pacman", + "BAXGUE_ASR_pacman", + "BAXGUE_FSR_pacman", + "BAYQUQ_ASR_pacman", + "BAYQUQ_FSR_pacman", + "BAYRAX_ASR_pacman", + "BAYRAX_FSR_pacman", + "BAZBOW_FSR_pacman", + "BAZFUF01_FSR_pacman", + "BAZFUF_FSR_pacman", + "BAZGAM_FSR_pacman", + "BAZGEQ_FSR_pacman", + "BAZJET_FSR_pacman", + "BAZJIX_FSR_pacman", + "BEDYEQ_FSR_pacman", + "BEFGEA_ASR_pacman", + "BEFGEA_FSR_pacman", + "BEGDEY_FSR_pacman", + "BEJMAH_FSR_pacman", + "BELTOD_FSR_pacman", + "BELTUJ_FSR_pacman", + "BEPDIM_FSR_pacman", + "BEPROF_ion_pacman", + "BEPTUO_ASR_pacman", + "BEPTUO_FSR_pacman", + "BEPVAW_ASR_pacman", + "BEPVAW_FSR_pacman", + "BEPVEA_ASR_pacman", + "BEPVEA_FSR_pacman", + "BEPVIE_ASR_pacman", + "BEPVIE_FSR_pacman", + "BEQHIR_ASR_pacman", + "BEQHIR_FSR_pacman", + "BEQHOX_ASR_pacman", + "BEQHOX_FSR_pacman", + "BEQJUF_FSR_pacman", + "BEQKAM_FSR_pacman", + "BERQAS_ASR_pacman", + "BERQAS_FSR_pacman", + "BERZAD_FSR_pacman", + "BERZEH_ASR_pacman", + "BERZEH_FSR_pacman", + "BETDEL_FSR_pacman", + "BETDIP_FSR_pacman", + "BETDOV_ASR_pacman", + "BETDOV_FSR_pacman", + "BETDUB_FSR_pacman", + "BETFEN_FSR_pacman", + "BETFIR_FSR_pacman", + "BETFUD_FSR_pacman", + "BETGAK_FSR_pacman", + "BETGEO_FSR_pacman", + "BETGIS_FSR_pacman", + "BETGOY_ASR_pacman", + "BETGOY_FSR_pacman", + "BETGUE_ASR_pacman", + "BETGUE_FSR_pacman", + "BETHEP_ASR_pacman", + "BETHEP_FSR_pacman", + "BETHIT_FSR_pacman", + "BETXUW_FSR_pacman", + "BETZOR_FSR_pacman", + "BEWCUD_FSR_pacman", + "BEXPAX_FSR_pacman", + "BEXPEB_ASR_pacman", + "BEXPEB_FSR_pacman", + "BEXSAA_FSR_pacman", + "BEXSOO_ASR_pacman", + "BEXSOO_FSR_pacman", + "BEXTUV_FSR_pacman", + "BEXVAD01_FSR_pacman", + "BEXVAD_FSR_pacman", + "BEXVEH_FSR_pacman", + "BEXVIL_FSR_pacman", + "BIBKAC_ASR_pacman", + "BIBKAC_FSR_pacman", + "BIBLEH_ASR_pacman", + "BIBLEH_FSR_pacman", + "BIBMIK_FSR_pacman", + "BICDAU_ASR_pacman", + "BICDAU_FSR_pacman", + "BIDPOV_FSR_pacman", + "BIFKEI_ion_pacman", + "BIFSIV_FSR_pacman", + "BIGWOG_FSR_pacman", + "BIHBAX_FSR_pacman", + "BIHBEB_FSR_pacman", + "BIKJEO_ASR_pacman", + "BIKJEO_FSR_pacman", + "BIMDIL_ASR_pacman", + "BIMDIL_FSR_pacman", + "BIMRAU_FSR_pacman", + "BIMXII01_ASR_pacman", + "BIMXII01_FSR_pacman", + "BIMXII_ASR_pacman", + "BIMXII_FSR_pacman", + "BINCUY_ASR_pacman", + "BINCUY_FSR_pacman", + "BINDAF_ASR_pacman", + "BINDAF_FSR_pacman", + "BINROH_FSR_pacman", + "BINRUN_FSR_pacman", + "BINSAU_FSR_pacman", + "BIPBAF_FSR_pacman", + "BIPKIW_FSR_pacman", + "BIPSUQ_FSR_pacman", + "BIQRIE_ion_pacman", + "BIRSEC_FSR_pacman", + "BIRSIG_FSR_pacman", + "BIVRIL_FSR_pacman", + "BIWGIB_ASR_pacman", + "BIWGIB_FSR_pacman", + "BIXVIQ_ASR_pacman", + "BIXVIQ_FSR_pacman", + "BIYSUZ_FSR_pacman", + "BIYTAG_FSR_pacman", + "BIYTOU_FSR_pacman", + "BIYVEM_FSR_pacman", + "BIYVEN_FSR_pacman", + "BIYVIR_ASR_pacman", + "BIYVIR_FSR_pacman", + "BIZCEW_ASR_pacman", + "BIZCEW_FSR_pacman", + "BIZCOG_ASR_pacman", + "BIZCOG_FSR_pacman", + "BIZDAT_FSR_pacman", + "BIZLOO_ASR_pacman", + "BIZLOO_FSR_pacman", + "BOCKUC_ASR_pacman", + "BOCKUC_FSR_pacman", + "BOCTEU01_ion_pacman", + "BOCTOE01_ion_pacman", + "BOCTOE02_ion_pacman", + "BOCTOE03_ion_pacman", + "BOCTOE_ion_pacman", + "BOHKAM_ASR_pacman", + "BOHKAM_FSR_pacman", + "BOHWIG_FSR_pacman", + "BOJCIN_ASR_pacman", + "BOJCIN_FSR_pacman", + "BOKQEZ_FSR_pacman", + "BOLPAU_ASR_pacman", + "BOLPAU_FSR_pacman", + "BOLZIN_ASR_pacman", + "BOLZIN_FSR_pacman", + "BOMVOR_ion_pacman", + "BOMWEI_ion_pacman", + "BONBIS_ASR_pacman", + "BONBIS_FSR_pacman", + "BOQQAB_ASR_pacman", + "BOQQAB_FSR_pacman", + "BOQQEF_ASR_pacman", + "BOQQEF_FSR_pacman", + "BOSHIC_FSR_pacman", + "BOSZEQ_ASR_pacman", + "BOSZEQ_FSR_pacman", + "BOSZOA_ASR_pacman", + "BOSZOA_FSR_pacman", + "BOVNAE_FSR_pacman", + "BOVNIM_FSR_pacman", + "BOVXIW_FSR_pacman", + "BOWNUY_FSR_pacman", + "BOXBAT_FSR_pacman", + "BOXYEU_ion_pacman", + "BOYCEY_FSR_pacman", + "BOZFON_FSR_pacman", + "BUCSAU_FSR_pacman", + "BUCSIC01_FSR_pacman", + "BUCWAZ_FSR_pacman", + "BUDYAD_FSR_pacman", + "BUFDUE_ASR_pacman", + "BUFDUE_FSR_pacman", + "BUFPIC_FSR_pacman", + "BUJLIE_ASR_pacman", + "BUJLIE_FSR_pacman", + "BUJLUQ_FSR_pacman", + "BUJMAX_ion_pacman", + "BUJMEB_FSR_pacman", + "BUKJAU_ASR_pacman", + "BUKJAU_FSR_pacman", + "BUKRUW01_FSR_pacman", + "BUKRUW02_ASR_pacman", + "BUKRUW02_FSR_pacman", + "BUKRUW03_ASR_pacman", + "BUKRUW03_FSR_pacman", + "BUKSAD_FSR_pacman", + "BUKSIL_ASR_pacman", + "BUKSIL_FSR_pacman", + "BUKTEI_ASR_pacman", + "BUKTEI_FSR_pacman", + "BUNKUS_ASR_pacman", + "BUNKUS_FSR_pacman", + "BUPDOH_FSR_pacman", + "BUPVIT_ASR_pacman", + "BUPVIT_FSR_pacman", + "BUQSEO_ASR_pacman", + "BUQSEO_FSR_pacman", + "BUSPIP_FSR_pacman", + "BUTPIR_ASR_pacman", + "BUTPIR_FSR_pacman", + "BUTZUO_ASR_pacman", + "BUTZUO_FSR_pacman", + "BUVBAY_ASR_pacman", + "BUVBAY_FSR_pacman", + "BUXNOZ_FSR_pacman", + "CACNOM_ASR_pacman", + "CACNOM_FSR_pacman", + "CAFRUX_ion_pacman", + "CAGKIG01_ASR_pacman", + "CAGKIG01_FSR_pacman", + "CAGKIG02_ASR_pacman", + "CAGKIG02_FSR_pacman", + "CAGKIG_ASR_pacman", + "CAGKIG_FSR_pacman", + "CAGLIF_ASR_pacman", + "CAGLIF_FSR_pacman", + "CAGSAG_FSR_pacman", + "CAJQEL_FSR_pacman", + "CAJQIP_FSR_pacman", + "CAJWAN_ASR_pacman", + "CAJWAN_FSR_pacman", + "CAJWIV_ASR_pacman", + "CAJWIV_FSR_pacman", + "CAKHAB_ASR_pacman", + "CAKHAB_FSR_pacman", + "CAKHEF_ASR_pacman", + "CAKHEF_FSR_pacman", + "CAMZOJ_FSR_pacman", + "CANBAY_FSR_pacman", + "CANBIG_FSR_pacman", + "CANBOM_FSR_pacman", + "CANROA_FSR_pacman", + "CAVMIX_FSR_pacman", + "CAVNOE_ASR_pacman", + "CAVNOE_FSR_pacman", + "CAVPEW_ASR_pacman", + "CAVPEW_FSR_pacman", + "CAVPIA_FSR_pacman", + "CAVPUM_ASR_pacman", + "CAVPUM_FSR_pacman", + "CAVROI_ASR_pacman", + "CAVROI_FSR_pacman", + "CAVSOJ_ASR_pacman", + "CAVSOJ_FSR_pacman", + "CAWDOU02_FSR_pacman", + "CAXSUR_ASR_pacman", + "CAXSUR_FSR_pacman", + "CAXTAY_ASR_pacman", + "CAXTAY_FSR_pacman", + "CAXTEC_ASR_pacman", + "CAXTEC_FSR_pacman", + "CAXVUU_ASR_pacman", + "CAXVUU_FSR_pacman", + "CAXXAC_ion_pacman", + "CAXXEG_ASR_pacman", + "CAXXEG_FSR_pacman", + "CAYBAH01_ASR_pacman", + "CAYBAH01_FSR_pacman", + "CAYHOD02_ASR_pacman", + "CAYHOD02_FSR_pacman", + "CAYQIE_FSR_pacman", + "CAYQOK_FSR_pacman", + "CAYQUQ_FSR_pacman", + "CAZKOF_ASR_pacman", + "CAZKOF_FSR_pacman", + "CAZZUC_ion_pacman", + "CEHTEP_ion_pacman", + "CEKNIQ_FSR_pacman", + "CELZUQ_ASR_pacman", + "CELZUQ_FSR_pacman", + "CEMBII_ASR_pacman", + "CEMBII_FSR_pacman", + "CEMLIS_FSR_pacman", + "CENQAP_ASR_pacman", + "CENQAP_FSR_pacman", + "CEPCUY_FSR_pacman", + "CEPDIN_FSR_pacman", + "CEPXON_ion_pacman", + "CEPYII_FSR_pacman", + "CEPYOP_FSR_pacman", + "CEQPIA_FSR_pacman", + "CEQPOG_FSR_pacman", + "CESFIQ_FSR_pacman", + "CESFOW_FSR_pacman", + "CESKOE_ASR_pacman", + "CESKOE_FSR_pacman", + "CETGOY_FSR_pacman", + "CETJAN_FSR_pacman", + "CETKIY_FSR_pacman", + "CETTON_ASR_pacman", + "CETTON_FSR_pacman", + "CETVAB_ASR_pacman", + "CETVAB_FSR_pacman", + "CETVEF_ASR_pacman", + "CETVEF_FSR_pacman", + "CETVIJ_ASR_pacman", + "CETVIJ_FSR_pacman", + "CEVBOX_FSR_pacman", + "CEVFER_FSR_pacman", + "CEVFIV_FSR_pacman", + "CEVFOB_ASR_pacman", + "CEVFOB_FSR_pacman", + "CEVJEV_ASR_pacman", + "CEVJEV_FSR_pacman", + "CEVLEX_ASR_pacman", + "CEVLEX_FSR_pacman", + "CEVQEC_ASR_pacman", + "CEVQEC_FSR_pacman", + "CEXHOD_ASR_pacman", + "CEXHOD_FSR_pacman", + "CEXJOF_ASR_pacman", + "CEXJOF_FSR_pacman", + "CIBTIT_FSR_pacman", + "CICKUY02_FSR_pacman", + "CIDLAE_FSR_pacman", + "CIFGAD_ASR_pacman", + "CIFGAD_FSR_pacman", + "CIFJOU_FSR_pacman", + "CIFJUA_FSR_pacman", + "CIFKAH_FSR_pacman", + "CIFKEL_FSR_pacman", + "CIFKIP_FSR_pacman", + "CIFROC_ASR_pacman", + "CIFROC_FSR_pacman", + "CIGMIS_ASR_pacman", + "CIGMIS_FSR_pacman", + "CIGMOY_ion_pacman", + "CIHHOU_FSR_pacman", + "CIHJAI_FSR_pacman", + "CIJBAB_FSR_pacman", + "CIMFOV_FSR_pacman", + "CINJOC_ion_pacman", + "CINJUI_ion_pacman", + "CIPPUP_ASR_pacman", + "CIPPUP_FSR_pacman", + "CIQQIE_FSR_pacman", + "CIRBEO01_ASR_pacman", + "CIRBEO01_FSR_pacman", + "CIRBEO_ASR_pacman", + "CIRBEO_FSR_pacman", + "CIRBOX_ASR_pacman", + "CIRBOX_FSR_pacman", + "CIRBUD_ASR_pacman", + "CIRBUD_FSR_pacman", + "CIRBUE_ASR_pacman", + "CIRBUE_FSR_pacman", + "CIRCAL_ASR_pacman", + "CIRCAL_FSR_pacman", + "CIRSII_FSR_pacman", + "CIRSIJ_ASR_pacman", + "CIRSIJ_FSR_pacman", + "CIRSOO_ASR_pacman", + "CIRSOO_FSR_pacman", + "CIRSOP_ASR_pacman", + "CIRSOP_FSR_pacman", + "CIRSUU_ASR_pacman", + "CIRSUU_FSR_pacman", + "CIRTUU_FSR_pacman", + "CISCOA_FSR_pacman", + "CITFIY_ASR_pacman", + "CITFIY_FSR_pacman", + "CIWHID_ASR_pacman", + "CIWHID_FSR_pacman", + "CIWKAY_FSR_pacman", + "CIYPEI_FSR_pacman", + "CIZPOS_FSR_pacman", + "CIZQOT_ASR_pacman", + "CIZQOT_FSR_pacman", + "CIZQUZ_ASR_pacman", + "CIZQUZ_FSR_pacman", + "CIZTIP_ion_pacman", + "COCDAC_ion_pacman", + "COCDOQ_ASR_pacman", + "COCDOQ_FSR_pacman", + "COCMOY_FSR_pacman", + "COCMUE_FSR_pacman", + "COCNAL_FSR_pacman", + "COCNEP_FSR_pacman", + "CODSUL_FSR_pacman", + "COGWEB_ASR_pacman", + "COGWEB_FSR_pacman", + "COHXOP_ASR_pacman", + "COHXOP_FSR_pacman", + "COHYAC_ASR_pacman", + "COJGEO_ASR_pacman", + "COJGEO_FSR_pacman", + "COJTAX_ASR_pacman", + "COJTAX_FSR_pacman", + "COJTEB_ASR_pacman", + "COJTEB_FSR_pacman", + "COJTIF_ASR_pacman", + "COJTIF_FSR_pacman", + "COJTOL_ASR_pacman", + "COJTOL_FSR_pacman", + "COJZOT_ion_pacman", + "COKDUE_ASR_pacman", + "COKDUE_FSR_pacman", + "COKNOH01_ASR_pacman", + "COKNOH01_FSR_pacman", + "COKNUN_ASR_pacman", + "COKNUN_FSR_pacman", + "COKPEZ_FSR_pacman", + "COKROL_FSR_pacman", + "COMNAU_FSR_pacman", + "COQBOC_FSR_pacman", + "COQHUN_ion_pacman", + "COQJEZ_ASR_pacman", + "COQJEZ_FSR_pacman", + "COQJID_ion_pacman", + "COQJOJ_FSR_pacman", + "COQJUP_FSR_pacman", + "COQKAW_ASR_pacman", + "COQKAW_FSR_pacman", + "COQTEJ_FSR_pacman", + "COVJAA_ASR_pacman", + "COVJAA_FSR_pacman", + "COVPAG_FSR_pacman", + "COWDEZ_FSR_pacman", + "COXDEA_ASR_pacman", + "COXDEA_FSR_pacman", + "COYMIN_ASR_pacman", + "COYMIN_FSR_pacman", + "COZMIQ_ion_pacman", + "COZMUA_FSR_pacman", + "CUBFOX_ASR_pacman", + "CUBFOX_FSR_pacman", + "CUBFUD_ASR_pacman", + "CUBFUD_FSR_pacman", + "CUBGAK_ASR_pacman", + "CUBGAK_FSR_pacman", + "CUBGEO_ASR_pacman", + "CUBGEO_FSR_pacman", + "CUBGIS_ASR_pacman", + "CUBGIS_FSR_pacman", + "CUBGOY_ASR_pacman", + "CUBGOY_FSR_pacman", + "CUBGUE_ASR_pacman", + "CUBGUE_FSR_pacman", + "CUBHAL_ASR_pacman", + "CUBHAL_FSR_pacman", + "CUBHEP_ASR_pacman", + "CUBHEP_FSR_pacman", + "CUBHIT_ASR_pacman", + "CUBHIT_FSR_pacman", + "CUBHUF_FSR_pacman", + "CUBJAN_FSR_pacman", + "CUCFOX_ion_pacman", + "CUCFUD_ion_pacman", + "CUCGOZ_ASR_pacman", + "CUCGOZ_FSR_pacman", + "CUCGUF_ASR_pacman", + "CUCGUF_FSR_pacman", + "CUCHIU_FSR_pacman", + "CUCKIV_FSR_pacman", + "CUCTEB_ion_pacman", + "CUFFUF_ASR_pacman", + "CUFFUF_FSR_pacman", + "CUGYUA_FSR_pacman", + "CUHGIX_ASR_pacman", + "CUHGIX_FSR_pacman", + "CUMFEW01_ASR_pacman", + "CUMFEW01_FSR_pacman", + "CUMFEW_ASR_pacman", + "CUMFEW_FSR_pacman", + "CUMSAH_FSR_pacman", + "CUMSEL_FSR_pacman", + "CUNFOH01_ASR_pacman", + "CUNFOH01_FSR_pacman", + "CUNFOH_ASR_pacman", + "CUNFOH_FSR_pacman", + "CUPDAV_FSR_pacman", + "CUPHIG_FSR_pacman", + "CUQDUP_ASR_pacman", + "CUQDUP_FSR_pacman", + "CUQSAK_ASR_pacman", + "CUQSAK_FSR_pacman", + "CUSXIY_ASR_pacman", + "CUSXIY_FSR_pacman", + "CUSXOE_FSR_pacman", + "CUTBEA_FSR_pacman", + "CUTBOK_FSR_pacman", + "CUTQIU01_ASR_pacman", + "CUTQIU01_FSR_pacman", + "CUTQIU02_ASR_pacman", + "CUTQIU02_FSR_pacman", + "CUTQIU03_ASR_pacman", + "CUTQIU03_FSR_pacman", + "CUTQIU04_ASR_pacman", + "CUTQIU04_FSR_pacman", + "CUTQIU05_ASR_pacman", + "CUTQIU05_FSR_pacman", + "CUTQIU06_ASR_pacman", + "CUTQIU06_FSR_pacman", + "CUTQIU07_ASR_pacman", + "CUTQIU07_FSR_pacman", + "CUTQIU08_ASR_pacman", + "CUTQIU08_FSR_pacman", + "CUTQIU_ASR_pacman", + "CUTQIU_FSR_pacman", + "CUTSES_ASR_pacman", + "CUTSES_FSR_pacman", + "CUTSOC_ASR_pacman", + "CUTSOC_FSR_pacman", + "CUVHIL01_FSR_pacman", + "CUVHIL02_FSR_pacman", + "CUVHIL_FSR_pacman", + "CUVTIX_ASR_pacman", + "CUVTIX_FSR_pacman", + "CUVTOD_ASR_pacman", + "CUVTOD_FSR_pacman", + "CUVWEW_ASR_pacman", + "CUVWEW_FSR_pacman", + "CUWTOF_ASR_pacman", + "CUWTOF_FSR_pacman", + "CUWVAT_FSR_pacman", + "CUWVUN_ASR_pacman", + "CUWVUN_FSR_pacman", + "CUWWAU_ASR_pacman", + "CUWWAU_FSR_pacman", + "CUWWIC_ASR_pacman", + "CUWWIC_FSR_pacman", + "CUWWOI_ASR_pacman", + "CUWWOI_FSR_pacman", + "CUWWUO_ASR_pacman", + "CUWWUO_FSR_pacman", + "CUWXAV_FSR_pacman", + "CUWXUP_FSR_pacman", + "CUWYIE_ASR_pacman", + "CUWYIE_FSR_pacman", + "CUWYOK_ASR_pacman", + "CUWYOK_FSR_pacman", + "CUWZAX_FSR_pacman", + "CUWZEB_ASR_pacman", + "CUWZEB_FSR_pacman", + "CUWZIF_ion_pacman", + "DABFAQ_ASR_pacman", + "DABFAQ_FSR_pacman", + "DABFIX_ion_pacman", + "DABWUA_ASR_pacman", + "DABWUA_FSR_pacman", + "DACMUT_FSR_pacman", + "DACNAA_FSR_pacman", + "DACNEE_FSR_pacman", + "DACNII_FSR_pacman", + "DACNOO_FSR_pacman", + "DACPAC_FSR_pacman", + "DACPEG_FSR_pacman", + "DACPIK_FSR_pacman", + "DACPOQ_FSR_pacman", + "DACPUW_FSR_pacman", + "DACQAD_FSR_pacman", + "DACQEH_FSR_pacman", + "DACSAE_FSR_pacman", + "DACSEI_FSR_pacman", + "DACYUE_FSR_pacman", + "DADLAY_FSR_pacman", + "DADLOM_FSR_pacman", + "DADYOZ_ASR_pacman", + "DADYOZ_FSR_pacman", + "DAFJIG_ASR_pacman", + "DAFJIG_FSR_pacman", + "DAFKAZ_ASR_pacman", + "DAFKAZ_FSR_pacman", + "DAFKED_ASR_pacman", + "DAFKED_FSR_pacman", + "DAFXUG_ASR_pacman", + "DAFXUG_FSR_pacman", + "DAFYAN_FSR_pacman", + "DAFYOB_FSR_pacman", + "DAJFAZ_FSR_pacman", + "DAJVES_FSR_pacman", + "DAJVIW_FSR_pacman", + "DAJVOC_FSR_pacman", + "DAJVUI_FSR_pacman", + "DAJWAP_FSR_pacman", + "DAJWET_FSR_pacman", + "DAJXEU_FSR_pacman", + "DAJXIY_FSR_pacman", + "DAKVIW_FSR_pacman", + "DAKVOC_FSR_pacman", + "DAKVUI_FSR_pacman", + "DAKXIA_FSR_pacman", + "DAKZUN_FSR_pacman", + "DAMFAB_ASR_pacman", + "DAMFAB_FSR_pacman", + "DAMFEF_ASR_pacman", + "DAMFEF_FSR_pacman", + "DAMRER_ASR_pacman", + "DAMRER_FSR_pacman", + "DANFIK_ASR_pacman", + "DANFIK_FSR_pacman", + "DANVAQ_ion_pacman", + "DANZID_FSR_pacman", + "DAPHOU_FSR_pacman", + "DAPYAW_FSR_pacman", + "DARBUU_ion_pacman", + "DARHUD_FSR_pacman", + "DAWMUL_ASR_pacman", + "DAWMUL_FSR_pacman", + "DAWNAS_ASR_pacman", + "DAWNAS_FSR_pacman", + "DAWPEZ_ASR_pacman", + "DAWPEZ_FSR_pacman", + "DAWZOU_FSR_pacman", + "DAWZUA_FSR_pacman", + "DAXBAJ_FSR_pacman", + "DAXDEP_FSR_pacman", + "DAXDIT_FSR_pacman", + "DAXNEY_ASR_pacman", + "DAXNEY_FSR_pacman", + "DAXNIC_ASR_pacman", + "DAYGAP_ion_pacman", + "DAZCAK_FSR_pacman", + "DAZNIF_ASR_pacman", + "DAZNIF_FSR_pacman", + "DEBNUU_FSR_pacman", + "DECYES_ASR_pacman", + "DECYES_FSR_pacman", + "DECYIW_ASR_pacman", + "DECYIW_FSR_pacman", + "DECYOC_ASR_pacman", + "DECYOC_FSR_pacman", + "DECYUI_ASR_pacman", + "DECYUI_FSR_pacman", + "DEDFEB_ASR_pacman", + "DEDFEB_FSR_pacman", + "DEDGEB_ASR_pacman", + "DEDGEB_FSR_pacman", + "DEFPOX_FSR_pacman", + "DEFPUD_FSR_pacman", + "DEFQAK_ASR_pacman", + "DEFQAK_FSR_pacman", + "DEHLIN_ASR_pacman", + "DEHLIN_FSR_pacman", + "DEKLEN01_FSR_pacman", + "DEKLEN_FSR_pacman", + "DEKMOY01_ASR_pacman", + "DEKMOY01_FSR_pacman", + "DEKMOY_ASR_pacman", + "DEKMOY_FSR_pacman", + "DEKMUE_ASR_pacman", + "DEKMUE_FSR_pacman", + "DEKTUM_ASR_pacman", + "DEKTUM_FSR_pacman", + "DELGEI_FSR_pacman", + "DEMFEK_FSR_pacman", + "DEMZII_ASR_pacman", + "DEMZII_FSR_pacman", + "DEPSUQ_ASR_pacman", + "DEPSUQ_FSR_pacman", + "DEQDOW_FSR_pacman", + "DERSEC_ASR_pacman", + "DERSEC_FSR_pacman", + "DETPUR_ion_pacman", + "DEVYOW_ion_pacman", + "DEYDOA_ASR_pacman", + "DEYDOA_FSR_pacman", + "DEYLUQ_FSR_pacman", + "DEZQEI_FSR_pacman", + "DEZTAG01_FSR_pacman", + "DIBQEM_FSR_pacman", + "DIBQIQ_FSR_pacman", + "DIBQOW_FSR_pacman", + "DICGUV_ASR_pacman", + "DICGUV_FSR_pacman", + "DICKEH_FSR_pacman", + "DICSOA_ASR_pacman", + "DICSOA_FSR_pacman", + "DICVUK_ASR_pacman", + "DICVUK_FSR_pacman", + "DIDNUC_ion_pacman", + "DIFYOJ_ASR_pacman", + "DIFYOJ_FSR_pacman", + "DIFZAW_ASR_pacman", + "DIFZAW_FSR_pacman", + "DIFZEA_ASR_pacman", + "DIFZEA_FSR_pacman", + "DIHHIP_FSR_pacman", + "DIJBEH_ion_pacman", + "DILFUD_FSR_pacman", + "DINJAP_FSR_pacman", + "DIRPOL_ASR_pacman", + "DIRPOL_FSR_pacman", + "DIRPUR_ASR_pacman", + "DIRPUR_FSR_pacman", + "DIRTEG_ASR_pacman", + "DIRTEG_FSR_pacman", + "DIRZOW_FSR_pacman", + "DITJEY01_ASR_pacman", + "DITJEY01_FSR_pacman", + "DITJIB_FSR_pacman", + "DITJOH_FSR_pacman", + "DITYEM02_ASR_pacman", + "DITYEM02_FSR_pacman", + "DIVRUY_FSR_pacman", + "DIVSUY_FSR_pacman", + "DIWFAT_ASR_pacman", + "DIWFAT_FSR_pacman", + "DIWMUT_FSR_pacman", + "DIWNAA_FSR_pacman", + "DIXGIC_ASR_pacman", + "DIXGIC_FSR_pacman", + "DIXHIC_ion_pacman", + "DIXKOL_FSR_pacman", + "DIXZET_ASR_pacman", + "DIXZET_FSR_pacman", + "DODBUV_FSR_pacman", + "DODGOU_ASR_pacman", + "DODGOU_FSR_pacman", + "DODGUA_ASR_pacman", + "DODGUA_FSR_pacman", + "DOFTID_FSR_pacman", + "DOFTOJ_FSR_pacman", + "DOGBAE_FSR_pacman", + "DOGLIX_ASR_pacman", + "DOGLIX_FSR_pacman", + "DOHWUV_ASR_pacman", + "DOHWUV_FSR_pacman", + "DOJROM_ASR_pacman", + "DOJROM_FSR_pacman", + "DOKKEW_FSR_pacman", + "DOKKIA_ASR_pacman", + "DOKKIA_FSR_pacman", + "DOLGUJ_FSR_pacman", + "DOLWAE02_ASR_pacman", + "DOLWAE02_FSR_pacman", + "DOLWAE_ASR_pacman", + "DOLWAE_FSR_pacman", + "DOLWEI_FSR_pacman", + "DOMCUE_FSR_pacman", + "DOMDAL_FSR_pacman", + "DOMFUI_FSR_pacman", + "DOMGAO_ASR_pacman", + "DOMGAO_FSR_pacman", + "DOMGAP_FSR_pacman", + "DOMGES_ASR_pacman", + "DOMGES_FSR_pacman", + "DOMGET_FSR_pacman", + "DOMKEX_FSR_pacman", + "DOMROP_ASR_pacman", + "DOMROP_FSR_pacman", + "DOPJEY_ASR_pacman", + "DOPJEY_FSR_pacman", + "DOPJOI_ASR_pacman", + "DOPJOI_FSR_pacman", + "DOPJUO_ASR_pacman", + "DOPJUO_FSR_pacman", + "DOQDAR_ASR_pacman", + "DOQDAR_FSR_pacman", + "DOQDEV_ASR_pacman", + "DOQDEV_FSR_pacman", + "DOQHAV_FSR_pacman", + "DORLAZ_ASR_pacman", + "DORLAZ_FSR_pacman", + "DORNAB_FSR_pacman", + "DOTFOJ_ASR_pacman", + "DOTFOJ_FSR_pacman", + "DOTSOV03_ASR_pacman", + "DOTSOV03_FSR_pacman", + "DOTSOV04_ASR_pacman", + "DOTSOV04_FSR_pacman", + "DOTSOV07_ASR_pacman", + "DOTSOV07_FSR_pacman", + "DOTSOV14_ASR_pacman", + "DOTSOV14_FSR_pacman", + "DOTSOV17_ASR_pacman", + "DOTSOV17_FSR_pacman", + "DOTSOV20_ASR_pacman", + "DOTSOV21_ASR_pacman", + "DOTSOV21_FSR_pacman", + "DOTSOV25_ASR_pacman", + "DOTSOV25_FSR_pacman", + "DOTSOV27_ASR_pacman", + "DOTSOV27_FSR_pacman", + "DOTSOV33_ASR_pacman", + "DOTSOV33_FSR_pacman", + "DOTSOV36_ASR_pacman", + "DOTSOV36_FSR_pacman", + "DOTSOV39_ASR_pacman", + "DOTSOV39_FSR_pacman", + "DOTSOV41_ASR_pacman", + "DOTSOV41_FSR_pacman", + "DOTSOV42_ASR_pacman", + "DOTVEP01_ion_pacman", + "DOWBOH01_ASR_pacman", + "DOWBOH01_FSR_pacman", + "DOYHOQ_FSR_pacman", + "DOYLAE_ASR_pacman", + "DOYLAE_FSR_pacman", + "DOYLIM_ASR_pacman", + "DOYLIM_FSR_pacman", + "DOYMUB_ASR_pacman", + "DOYMUB_FSR_pacman", + "DOZCEC_FSR_pacman", + "DUBXOP_ASR_pacman", + "DUBXOP_FSR_pacman", + "DUDGUH_ASR_pacman", + "DUDGUH_FSR_pacman", + "DUDKIY_FSR_pacman", + "DUFVUY_FSR_pacman", + "DUGMOJ_FSR_pacman", + "DUHXIP_FSR_pacman", + "DUJRAD_FSR_pacman", + "DUMMOP_ASR_pacman", + "DUMMOP_FSR_pacman", + "DUNPEJ_ASR_pacman", + "DUNPEJ_FSR_pacman", + "DUNSOX_ASR_pacman", + "DUNSOX_FSR_pacman", + "DUNSUD_ASR_pacman", + "DUNSUD_FSR_pacman", + "DUNYIW_ASR_pacman", + "DUNYIW_FSR_pacman", + "DUNYOC_ASR_pacman", + "DUNYOC_FSR_pacman", + "DUPJAB_FSR_pacman", + "DURDEB_ASR_pacman", + "DURDEB_FSR_pacman", + "DUSHAC_ASR_pacman", + "DUSHAC_FSR_pacman", + "DUSHEG_FSR_pacman", + "DUSHIK_FSR_pacman", + "DUSTOA11_ASR_pacman", + "DUSTOA11_FSR_pacman", + "DUSVAO10_ASR_pacman", + "DUSVAO10_FSR_pacman", + "DUTLAH_ASR_pacman", + "DUTLAH_FSR_pacman", + "DUWYEB_ASR_pacman", + "DUWYEB_FSR_pacman", + "DUWYIF_ASR_pacman", + "DUWYIF_FSR_pacman", + "DUXLEP_ASR_pacman", + "DUXLEP_FSR_pacman", + "DUXLUF01_ASR_pacman", + "DUXLUF01_FSR_pacman", + "DUXLUF02_ASR_pacman", + "DUXLUF02_FSR_pacman", + "DUXLUF03_ASR_pacman", + "DUXLUF03_FSR_pacman", + "DUXLUF_ASR_pacman", + "DUXLUF_FSR_pacman", + "DUXSIA_FSR_pacman", + "DUXZIG01_ASR_pacman", + "DUXZIG01_FSR_pacman", + "DUYBOR_FSR_pacman", + "DUYBUX_FSR_pacman", + "DUZKAM_FSR_pacman", + "EBABIW_ASR_pacman", + "EBABIW_FSR_pacman", + "EBADEU_ASR_pacman", + "EBADEU_FSR_pacman", + "EBAMUS_FSR_pacman", + "EBATUZ_FSR_pacman", + "EBAVAH_FSR_pacman", + "EBEMOO_ASR_pacman", + "EBEMOO_FSR_pacman", + "EBEXOB_ion_pacman", + "EBIDIE_ion_pacman", + "EBIDOK_ASR_pacman", + "EBIDOK_FSR_pacman", + "EBOXEA_ASR_pacman", + "EBOXEA_FSR_pacman", + "EBUMAT_ASR_pacman", + "EBUMAT_FSR_pacman", + "EBUQEX_FSR_pacman", + "EBUQIB_FSR_pacman", + "EBUQOH_FSR_pacman", + "EBUREC_FSR_pacman", + "ECEBEW_ion_pacman", + "ECIPAK01_FSR_pacman", + "ECIPAK02_FSR_pacman", + "ECIPAK_FSR_pacman", + "ECIRER_FSR_pacman", + "ECIWUJ01_ASR_pacman", + "ECIWUJ01_FSR_pacman", + "ECIWUJ04_ASR_pacman", + "ECIWUJ04_FSR_pacman", + "ECOKAJ_FSR_pacman", + "ECOLEP_FSR_pacman", + "ECOWUQ_ASR_pacman", + "ECOWUQ_FSR_pacman", + "EDADIX_ASR_pacman", + "EDADIX_FSR_pacman", + "EDAPIK_FSR_pacman", + "EDATOT_FSR_pacman", + "EDOMAM_ASR_pacman", + "EDOMAM_FSR_pacman", + "EDORIY_FSR_pacman", + "EDOSAU_ASR_pacman", + "EDOSAU_FSR_pacman", + "EDOSEY_ASR_pacman", + "EDOSEY_FSR_pacman", + "EDOSIC_ASR_pacman", + "EDOSIC_FSR_pacman", + "EFAHUS_FSR_pacman", + "EFAJAA_FSR_pacman", + "EFAJEE_FSR_pacman", + "EFATIP_ion_pacman", + "EFATOV_ion_pacman", + "EFAYEQ_FSR_pacman", + "EFAYIU_FSR_pacman", + "EFEGEC_ASR_pacman", + "EFEGEC_FSR_pacman", + "EFESIT_FSR_pacman", + "EFUROP_ASR_pacman", + "EFUROP_FSR_pacman", + "EGAWUH_FSR_pacman", + "EGAXAO_FSR_pacman", + "EGEJUW_FSR_pacman", + "EGELUY_FSR_pacman", + "EGOZUY_ASR_pacman", + "EGOZUY_FSR_pacman", + "EHABUN_ASR_pacman", + "EHABUN_FSR_pacman", + "EHALOP_FSR_pacman", + "EHETER02_ASR_pacman", + "EHETER02_FSR_pacman", + "EHUREH_ASR_pacman", + "EHUREH_FSR_pacman", + "EHUSUX_FSR_pacman", + "EHUTAE_FSR_pacman", + "EJEBUS_ASR_pacman", + "EJEBUS_FSR_pacman", + "EJESUJ_FSR_pacman", + "EJETAQ_FSR_pacman", + "EJIBUW_ASR_pacman", + "EJIBUW_FSR_pacman", + "EJOQOL_FSR_pacman", + "EJOQUR_FSR_pacman", + "EJORAY_FSR_pacman", + "EKADIF_ASR_pacman", + "EKADIF_FSR_pacman", + "EKEKIQ_ASR_pacman", + "EKEKIQ_FSR_pacman", + "EKEKOW_ASR_pacman", + "EKEKOW_FSR_pacman", + "EKEMEO_FSR_pacman", + "EKEXUP_ASR_pacman", + "EKEXUP_FSR_pacman", + "EKEYAW_ASR_pacman", + "EKEYAW_FSR_pacman", + "EKOBUE_FSR_pacman", + "EKOKUN_FSR_pacman", + "EKOLAU_FSR_pacman", + "EKOPOK_FSR_pacman", + "ELEREU_FSR_pacman", + "ELERIY_FSR_pacman", + "ELEROE_FSR_pacman", + "ELONAX_ASR_pacman", + "ELONAX_FSR_pacman", + "ELONEB_ASR_pacman", + "ELONEB_FSR_pacman", + "ELOZEK_ASR_pacman", + "ELOZEK_FSR_pacman", + "ELOZIQ_ASR_pacman", + "ELOZIQ_FSR_pacman", + "EMEHOW_FSR_pacman", + "EMEJIR_ASR_pacman", + "EMEJIR_FSR_pacman", + "EMEJOX_ASR_pacman", + "EMEJOX_FSR_pacman", + "EMIHIS_ASR_pacman", + "EMIHIS_FSR_pacman", + "EMOXAI_FSR_pacman", + "EMUBIZ_FSR_pacman", + "EMUBOF_FSR_pacman", + "ENAFAB_FSR_pacman", + "ENAFOP_FSR_pacman", + "ENESOH_ion_pacman", + "ENESUN_ion_pacman", + "ENICOW_FSR_pacman", + "ENIHUG01_FSR_pacman", + "ENIHUG_FSR_pacman", + "ENISOK_FSR_pacman", + "ENITAX_FSR_pacman", + "ENITEB_FSR_pacman", + "ENITIF_ASR_pacman", + "ENITIF_FSR_pacman", + "ENITOL_ASR_pacman", + "ENITOL_FSR_pacman", + "ENIWOQ_ASR_pacman", + "ENIWOQ_FSR_pacman", + "ENIWUW_ASR_pacman", + "ENIWUW_FSR_pacman", + "ENIXAD01_ASR_pacman", + "ENIXAD01_FSR_pacman", + "ENIXAD_ASR_pacman", + "ENIXAD_FSR_pacman", + "ENIXEH_ASR_pacman", + "ENIXEH_FSR_pacman", + "ENIXIL_ASR_pacman", + "ENIXIL_FSR_pacman", + "ENIXOR_ASR_pacman", + "ENIXOR_FSR_pacman", + "ENIXUX_ASR_pacman", + "ENIYEI_ASR_pacman", + "ENIYEI_FSR_pacman", + "ENIYIM_ASR_pacman", + "ENIYIM_FSR_pacman", + "ENOWUB_ASR_pacman", + "ENOWUB_FSR_pacman", + "EPAXAW_ion_pacman", + "EPISOM_FSR_pacman", + "EPOTAF_FSR_pacman", + "EQAHIQ_FSR_pacman", + "EQOVEO_ASR_pacman", + "EQOVEO_FSR_pacman", + "EQOVIS_ASR_pacman", + "EQOVIS_FSR_pacman", + "EQOVOY_ASR_pacman", + "EQOVOY_FSR_pacman", + "EQOXIT_FSR_pacman", + "EQUNAH_ASR_pacman", + "EQUNAH_FSR_pacman", + "EQUNIP_FSR_pacman", + "EQUYOH_FSR_pacman", + "ERAJAK_ASR_pacman", + "ERAJAK_FSR_pacman", + "ERAJEO_ASR_pacman", + "ERAJEO_FSR_pacman", + "ERALEQ_FSR_pacman", + "ERALIU_FSR_pacman", + "ERALUG_FSR_pacman", + "ERAMAN_FSR_pacman", + "ERAMER_FSR_pacman", + "ERAMOB_FSR_pacman", + "ERAMUH_FSR_pacman", + "ERANAO_FSR_pacman", + "ERANES_FSR_pacman", + "ERANIW_ASR_pacman", + "ERANIW_FSR_pacman", + "ERANOC_FSR_pacman", + "ERANUI_ASR_pacman", + "ERANUI_FSR_pacman", + "ERAPUK_ASR_pacman", + "ERAPUK_FSR_pacman", + "ERARUM_ASR_pacman", + "ERARUM_FSR_pacman", + "EREFEN01_FSR_pacman", + "EREGOY_FSR_pacman", + "ERIRIG_ASR_pacman", + "ERIRIG_FSR_pacman", + "ERUNUC_ion_pacman", + "ESEBOV_FSR_pacman", + "ESIFET_FSR_pacman", + "ETABEH_ASR_pacman", + "ETABEH_FSR_pacman", + "ETAFIR_FSR_pacman", + "ETAYIK_FSR_pacman", + "ETEMEX_FSR_pacman", + "ETIXUC_ASR_pacman", + "ETIXUC_FSR_pacman", + "ETIYAJ_ASR_pacman", + "ETIYAJ_FSR_pacman", + "EVOHOM_FSR_pacman", + "EVOTIT_FSR_pacman", + "EVOTOZ_ASR_pacman", + "EVOTOZ_FSR_pacman", + "EWIBIY_FSR_pacman", + "EWILIH_ASR_pacman", + "EWILIH_FSR_pacman", + "EWILON_ASR_pacman", + "EWILON_FSR_pacman", + "EWIZOC_ASR_pacman", + "EWIZOC_FSR_pacman", + "EWOBAV_ASR_pacman", + "EWOBAV_FSR_pacman", + "EWOBEZ_ASR_pacman", + "EWOBEZ_FSR_pacman", + "EWOJUY_FSR_pacman", + "EWOKAF_FSR_pacman", + "EWUHIO_ASR_pacman", + "EWUHIO_FSR_pacman", + "EWUHOU_ASR_pacman", + "EWUHOU_FSR_pacman", + "EWULAM_ion_pacman", + "EWULIU_ion_pacman", + "EWULUG_ASR_pacman", + "EWULUG_FSR_pacman", + "EXAXAE03_FSR_pacman", + "EXAXAE_FSR_pacman", + "EXECAN_ASR_pacman", + "EXECAN_FSR_pacman", + "EXEMUR_FSR_pacman", + "EXEQEE_ASR_pacman", + "EXEQEE_FSR_pacman", + "EXEWAG_ASR_pacman", + "EXEWAG_FSR_pacman", + "EXEWIO_ASR_pacman", + "EXEWIO_FSR_pacman", + "EXEXAH_ASR_pacman", + "EXEXAH_FSR_pacman", + "EXEXEL_ASR_pacman", + "EXEXEL_FSR_pacman", + "EXIJEC_ASR_pacman", + "EXIJEC_FSR_pacman", + "EXOJUZ_ASR_pacman", + "EXOJUZ_FSR_pacman", + "EXOTOB_FSR_pacman", + "EXUROG_ASR_pacman", + "EXUROG_FSR_pacman", + "EXURUM_FSR_pacman", + "EXUSAT_FSR_pacman", + "EYACOX_FSR_pacman", + "EYINOR_FSR_pacman", + "EYIYES_FSR_pacman", + "EYOCIG_FSR_pacman", + "EYOCOM_FSR_pacman", + "EYOCUS_FSR_pacman", + "EYUKUF_ASR_pacman", + "EYUKUF_FSR_pacman", + "EYULAM_ASR_pacman", + "EYULAM_FSR_pacman", + "EYULEQ_ASR_pacman", + "EYULEQ_FSR_pacman", + "EYULIU_ASR_pacman", + "EYULIU_FSR_pacman", + "EZIMEG_ASR_pacman", + "EZIMEG_FSR_pacman", + "EZIMIK_ASR_pacman", + "EZIMIK_FSR_pacman", + "EZIPEK_ASR_pacman", + "EZIPEK_FSR_pacman", + "EZIVAM_FSR_pacman", + "EZOBUR01_ASR_pacman", + "EZOBUR01_FSR_pacman", + "EZOBUR_ASR_pacman", + "EZOBUR_FSR_pacman", + "EZOGAC_ASR_pacman", + "EZOGAC_FSR_pacman", + "EZUKUH_FSR_pacman", + "FADMEE_ASR_pacman", + "FAGQAI_FSR_pacman", + "FAGREM_FSR_pacman", + "FAHFUR_ASR_pacman", + "FAHFUR_FSR_pacman", + "FAHGAY_ASR_pacman", + "FAHGAY_FSR_pacman", + "FAHHUV_ASR_pacman", + "FAHHUV_FSR_pacman", + "FAHJEH_ASR_pacman", + "FAHJEH_FSR_pacman", + "FAHJUW_ion_pacman", + "FAHPOV_FSR_pacman", + "FAHQEN_FSR_pacman", + "FAJYAS_FSR_pacman", + "FAJYAT_ASR_pacman", + "FAJYAT_FSR_pacman", + "FAJYEX_ASR_pacman", + "FAJYEX_FSR_pacman", + "FAJYIB_ASR_pacman", + "FAJYIB_FSR_pacman", + "FAJZIC_ASR_pacman", + "FAJZIC_FSR_pacman", + "FAKLIO_FSR_pacman", + "FAKLOU_FSR_pacman", + "FAKLUA_FSR_pacman", + "FAKMAH_FSR_pacman", + "FAKMEN_FSR_pacman", + "FAKZUP_ASR_pacman", + "FAKZUP_FSR_pacman", + "FANPAO_ASR_pacman", + "FANPAO_FSR_pacman", + "FANWIC_ASR_pacman", + "FANWIC_FSR_pacman", + "FANWOI_ASR_pacman", + "FANWOI_FSR_pacman", + "FARWOO_ASR_pacman", + "FARWOO_FSR_pacman", + "FASFAJ_ASR_pacman", + "FASFAJ_FSR_pacman", + "FASKAP_FSR_pacman", + "FASKET01_ASR_pacman", + "FASKET01_FSR_pacman", + "FASKET_ASR_pacman", + "FASKET_FSR_pacman", + "FATBAH_ASR_pacman", + "FATBAH_FSR_pacman", + "FATQID_FSR_pacman", + "FAVKET_ion_pacman", + "FAWCEN03_FSR_pacman", + "FAWCEN04_ASR_pacman", + "FAWCEN04_FSR_pacman", + "FAXKOI_FSR_pacman", + "FAXSUW_ASR_pacman", + "FAXSUW_FSR_pacman", + "FAYKIB_ASR_pacman", + "FAYKIB_FSR_pacman", + "FAYPAY_FSR_pacman", + "FAYPUS_ASR_pacman", + "FAYPUS_FSR_pacman", + "FAYQAZ_ASR_pacman", + "FAYQAZ_FSR_pacman", + "FAYQIH_ASR_pacman", + "FAYQIH_FSR_pacman", + "FAYQON_ASR_pacman", + "FAYQON_FSR_pacman", + "FAZGAS_ASR_pacman", + "FAZGAS_FSR_pacman", + "FAZPUT_ASR_pacman", + "FAZPUT_FSR_pacman", + "FAZQAA_ASR_pacman", + "FAZQAA_FSR_pacman", + "FAZQEE_ASR_pacman", + "FAZQEE_FSR_pacman", + "FAZQII_ASR_pacman", + "FAZQII_FSR_pacman", + "FAZQOO_ASR_pacman", + "FAZQOO_FSR_pacman", + "FAZQUU_ASR_pacman", + "FAZQUU_FSR_pacman", + "FEBXER_FSR_pacman", + "FEBXIV_FSR_pacman", + "FEBXOB_ASR_pacman", + "FEBXOB_FSR_pacman", + "FECXAO_FSR_pacman", + "FECXES_FSR_pacman", + "FECYOD_FSR_pacman", + "FECZAQ_FSR_pacman", + "FEDBUO_FSR_pacman", + "FEDCEZ_FSR_pacman", + "FEDQUE_FSR_pacman", + "FEFCUQ_ASR_pacman", + "FEFCUQ_FSR_pacman", + "FEFDAX_ASR_pacman", + "FEFDAX_FSR_pacman", + "FEFDEB_FSR_pacman", + "FEFDIF_ASR_pacman", + "FEFDIF_FSR_pacman", + "FEFDUT_ASR_pacman", + "FEFDUT_FSR_pacman", + "FEFFAB_ASR_pacman", + "FEFFAB_FSR_pacman", + "FEGBEC_ASR_pacman", + "FEGBEC_FSR_pacman", + "FEGDAA_ASR_pacman", + "FEGDAA_FSR_pacman", + "FEGFEF_FSR_pacman", + "FEGLAI_FSR_pacman", + "FEGNEO_FSR_pacman", + "FEJFOT_ASR_pacman", + "FEJFOT_FSR_pacman", + "FEJHOV01_ASR_pacman", + "FEJHOV01_FSR_pacman", + "FEJHOV02_ASR_pacman", + "FEJHOV02_FSR_pacman", + "FEJHOV_ASR_pacman", + "FEJHOV_FSR_pacman", + "FEJJOX01_ASR_pacman", + "FEJJOX01_FSR_pacman", + "FEJJOX02_ASR_pacman", + "FEJJOX02_FSR_pacman", + "FEJJOX_ASR_pacman", + "FEJJOX_FSR_pacman", + "FEMFIQ01_FSR_pacman", + "FEMFIQ_ASR_pacman", + "FEMFIQ_FSR_pacman", + "FEMVEC_ASR_pacman", + "FEMVEC_FSR_pacman", + "FENZAB_FSR_pacman", + "FEQKIY_ASR_pacman", + "FEQKIY_FSR_pacman", + "FERCAH_ASR_pacman", + "FERCAH_FSR_pacman", + "FERHAN_FSR_pacman", + "FERWAC_ASR_pacman", + "FERWAC_FSR_pacman", + "FESVIM_ASR_pacman", + "FESVIM_FSR_pacman", + "FEVWOV_FSR_pacman", + "FEVWUB_FSR_pacman", + "FEWBES_FSR_pacman", + "FEWWEL_ion_pacman", + "FEWWOX_ASR_pacman", + "FEWWOX_FSR_pacman", + "FEWWUD_ASR_pacman", + "FEWWUD_FSR_pacman", + "FEWXAI_ASR_pacman", + "FEWXAI_FSR_pacman", + "FEXHOG_ASR_pacman", + "FEXHOG_FSR_pacman", + "FEXMII_FSR_pacman", + "FEYJID_FSR_pacman", + "FIBBEA_ASR_pacman", + "FIBBEA_FSR_pacman", + "FIBHEF_ASR_pacman", + "FIBHEF_FSR_pacman", + "FIBKEI_FSR_pacman", + "FICBIG_ion_pacman", + "FICFIK_ASR_pacman", + "FICFIK_FSR_pacman", + "FICGEG_FSR_pacman", + "FIDHIM_FSR_pacman", + "FIDHOS_ASR_pacman", + "FIDHOS_FSR_pacman", + "FIDHOT05_ASR_pacman", + "FIDHOT05_FSR_pacman", + "FIDHOT06_ASR_pacman", + "FIDHOT06_FSR_pacman", + "FIDHOT_ASR_pacman", + "FIDHOT_FSR_pacman", + "FIDRIV_FSR_pacman", + "FIFFUX_FSR_pacman", + "FIFGEI_FSR_pacman", + "FIFGIM_FSR_pacman", + "FIFGOS_ASR_pacman", + "FIFGOS_FSR_pacman", + "FIGVUQ_FSR_pacman", + "FIGWUR_FSR_pacman", + "FIGXAY_FSR_pacman", + "FIHHOV_FSR_pacman", + "FIHHUB_ASR_pacman", + "FIHHUB_FSR_pacman", + "FIHNUI_ASR_pacman", + "FIHNUI_FSR_pacman", + "FIJNIZ_FSR_pacman", + "FIJPAT_FSR_pacman", + "FILBAG_FSR_pacman", + "FILGUE_ASR_pacman", + "FILGUE_FSR_pacman", + "FILYAC_FSR_pacman", + "FILYEG_FSR_pacman", + "FINCOX01_ASR_pacman", + "FINCOX01_FSR_pacman", + "FINCOX_ASR_pacman", + "FINCOX_FSR_pacman", + "FINKAR_ASR_pacman", + "FINKAR_FSR_pacman", + "FIPCAL_ASR_pacman", + "FIPCAL_FSR_pacman", + "FIPCEP_ASR_pacman", + "FIPCEP_FSR_pacman", + "FIPCIT_FSR_pacman", + "FIPCUF_FSR_pacman", + "FIPDAM_ASR_pacman", + "FIPDAM_FSR_pacman", + "FIPDEQ_ASR_pacman", + "FIPDEQ_FSR_pacman", + "FIPDIU_ASR_pacman", + "FIPDIU_FSR_pacman", + "FIPDOA_ASR_pacman", + "FIPDOA_FSR_pacman", + "FIPDUG_ASR_pacman", + "FIPDUG_FSR_pacman", + "FIPFAO_ASR_pacman", + "FIPFAO_FSR_pacman", + "FIPFES_ASR_pacman", + "FIPFES_FSR_pacman", + "FIPFIW_ASR_pacman", + "FIPFIW_FSR_pacman", + "FIPGAP_FSR_pacman", + "FIRMUQ_FSR_pacman", + "FIRNAX01_FSR_pacman", + "FIRNAX_FSR_pacman", + "FIRNIF_FSR_pacman", + "FIRNOL_FSR_pacman", + "FIRNUR_FSR_pacman", + "FIRPAZ_FSR_pacman", + "FIRVEH_ASR_pacman", + "FIRVEH_FSR_pacman", + "FISGOF_FSR_pacman", + "FISLUS_ASR_pacman", + "FISLUS_FSR_pacman", + "FISTUZ_FSR_pacman", + "FISXEM_FSR_pacman", + "FISZIT_FSR_pacman", + "FISZOZ_FSR_pacman", + "FITGAT_ASR_pacman", + "FITGAT_FSR_pacman", + "FIVXUG_FSR_pacman", + "FIWGIE01_FSR_pacman", + "FIWGIE_FSR_pacman", + "FIWKUT_FSR_pacman", + "FIWNUX01_ASR_pacman", + "FIWNUX01_FSR_pacman", + "FIWNUX_ASR_pacman", + "FIWNUX_FSR_pacman", + "FIWPOT_ASR_pacman", + "FIWPOT_FSR_pacman", + "FIYQUC_FSR_pacman", + "FIYRAJ_FSR_pacman", + "FIZPOV_FSR_pacman", + "FIZPUB_FSR_pacman", + "FIZQAI_FSR_pacman", + "FIZQEN_FSR_pacman", + "FODCOS_ASR_pacman", + "FODCOS_FSR_pacman", + "FODCUY_ASR_pacman", + "FODCUY_FSR_pacman", + "FODHUD_ASR_pacman", + "FODHUD_FSR_pacman", + "FOFTOL_FSR_pacman", + "FOGGEQ_ASR_pacman", + "FOGGEQ_FSR_pacman", + "FOKYEL_FSR_pacman", + "FOKYUB_ion_pacman", + "FOLWOV_FSR_pacman", + "FOMJOJ_FSR_pacman", + "FOMPEF_FSR_pacman", + "FOPFAS_FSR_pacman", + "FOQHIF_FSR_pacman", + "FORHAY_FSR_pacman", + "FORKOO_ASR_pacman", + "FORKOO_FSR_pacman", + "FORTUD_ASR_pacman", + "FORTUD_FSR_pacman", + "FORXAM_FSR_pacman", + "FORXEQ_ASR_pacman", + "FORXEQ_FSR_pacman", + "FORXIU_FSR_pacman", + "FOSTIS_ASR_pacman", + "FOSTIS_FSR_pacman", + "FOVBEA_ASR_pacman", + "FOVBEA_FSR_pacman", + "FOVDAY_FSR_pacman", + "FOWTOC_ASR_pacman", + "FOWTOC_FSR_pacman", + "FOXBOM_FSR_pacman", + "FOXHEI_ASR_pacman", + "FOXHEI_FSR_pacman", + "FOXHUX_ASR_pacman", + "FOXHUX_FSR_pacman", + "FOZCAA_ion_pacman", + "FUDGUI_ASR_pacman", + "FUDGUI_FSR_pacman", + "FUDHAP_FSR_pacman", + "FUDHET_FSR_pacman", + "FUDYUB_FSR_pacman", + "FULYIW_ASR_pacman", + "FULYIW_FSR_pacman", + "FUMMUY_FSR_pacman", + "FUNBIA_ASR_pacman", + "FUNBIA_FSR_pacman", + "FUNBOG_ASR_pacman", + "FUNBOG_FSR_pacman", + "FUNCAT_ASR_pacman", + "FUNCAT_FSR_pacman", + "FUNCIB_ASR_pacman", + "FUNCIB_FSR_pacman", + "FUNVEQ_ASR_pacman", + "FUNVEQ_FSR_pacman", + "FUSTUK_FSR_pacman", + "FUSWIA_ASR_pacman", + "FUSWIA_FSR_pacman", + "FUSYUO_ASR_pacman", + "FUSYUO_FSR_pacman", + "FUSZAX_FSR_pacman", + "FUSZEB_FSR_pacman", + "FUTDII_ion_pacman", + "FUTKEL_ASR_pacman", + "FUTKEL_FSR_pacman", + "FUTPUG_ASR_pacman", + "FUTPUG_FSR_pacman", + "FUTTIZ_ion_pacman", + "FUVBOP_FSR_pacman", + "FUVKOZ_ASR_pacman", + "FUVKOZ_FSR_pacman", + "FUVVAW_ASR_pacman", + "FUVVAW_FSR_pacman", + "FUVWAX_ASR_pacman", + "FUVWAX_FSR_pacman", + "FUWFIO_FSR_pacman", + "FUWFUA_FSR_pacman", + "FUWQIZ_FSR_pacman", + "FUXXIH_FSR_pacman", + "FUYCAE_FSR_pacman", + "FUYCOT_ASR_pacman", + "FUYCOT_FSR_pacman", + "FUYGOY_ASR_pacman", + "FUYGOY_FSR_pacman", + "FUYVIH_FSR_pacman", + "FUZCEJ_ASR_pacman", + "FUZCEJ_FSR_pacman", + "GABFAU01_ASR_pacman", + "GABFAU01_FSR_pacman", + "GABFAU02_ASR_pacman", + "GABFAU02_FSR_pacman", + "GABFAU03_ASR_pacman", + "GABFAU03_FSR_pacman", + "GABFAU_ASR_pacman", + "GABFAU_FSR_pacman", + "GABSAG_ASR_pacman", + "GABSAG_FSR_pacman", + "GACBIY_ASR_pacman", + "GACBIY_FSR_pacman", + "GACQAE_FSR_pacman", + "GACTOW_ASR_pacman", + "GACTOW_FSR_pacman", + "GACYAN_ASR_pacman", + "GACYAN_FSR_pacman", + "GADFAV_FSR_pacman", + "GADMUW_ASR_pacman", + "GADMUW_FSR_pacman", + "GADNUX_FSR_pacman", + "GAFGEC_ion_pacman", + "GAFROX_FSR_pacman", + "GAFRUD_FSR_pacman", + "GAGQAI_FSR_pacman", + "GAGZEV_FSR_pacman", + "GAHSIV_FSR_pacman", + "GALBOO_ASR_pacman", + "GALBOO_FSR_pacman", + "GAMFAE_ASR_pacman", + "GAMFAE_FSR_pacman", + "GAMXAV_FSR_pacman", + "GANYON_ASR_pacman", + "GANYON_FSR_pacman", + "GAQKOB_ASR_pacman", + "GAQKOB_FSR_pacman", + "GAQYIH_FSR_pacman", + "GARQUO_ASR_pacman", + "GARQUO_FSR_pacman", + "GASROK_ASR_pacman", + "GASROK_FSR_pacman", + "GATMOH_FSR_pacman", + "GATQOK_FSR_pacman", + "GAWMOJ_FSR_pacman", + "GAWRED_ASR_pacman", + "GAWRED_FSR_pacman", + "GAWWOU_FSR_pacman", + "GAXKOH_FSR_pacman", + "GAXKUN_ASR_pacman", + "GAXKUN_FSR_pacman", + "GAYFOD_ASR_pacman", + "GAYFOD_FSR_pacman", + "GAYPED_FSR_pacman", + "GAZCUI_FSR_pacman", + "GAZZEO_ASR_pacman", + "GAZZEO_FSR_pacman", + "GAZZIS01_ion_pacman", + "GAZZIS02_ion_pacman", + "GAZZIS03_ion_pacman", + "GAZZIS04_ion_pacman", + "GAZZIS05_ion_pacman", + "GAZZIS_ion_pacman", + "GEBPAG_ASR_pacman", + "GEBPAG_FSR_pacman", + "GEBPEK_ASR_pacman", + "GEBPEK_FSR_pacman", + "GECRAK_FSR_pacman", + "GECREO_FSR_pacman", + "GEDDEA_FSR_pacman", + "GEDQIR_FSR_pacman", + "GEDQOX_FSR_pacman", + "GEDRAK_FSR_pacman", + "GEDRIS_ASR_pacman", + "GEDRIS_FSR_pacman", + "GEDSAL_FSR_pacman", + "GEDSEP_FSR_pacman", + "GEDSIT_ASR_pacman", + "GEDSIT_FSR_pacman", + "GEDSOZ_FSR_pacman", + "GEDSUF_ion_pacman", + "GEFTAP_ASR_pacman", + "GEFTAP_FSR_pacman", + "GEGDED_FSR_pacman", + "GEGGEG_ion_pacman", + "GEGGIK01_ion_pacman", + "GEGGIK_ion_pacman", + "GEGGUW_ion_pacman", + "GEGHAD_ion_pacman", + "GEGSIW_FSR_pacman", + "GEGTAR_ASR_pacman", + "GEGTAR_FSR_pacman", + "GEJJEL01_FSR_pacman", + "GEQQAY02_ASR_pacman", + "GEQQAY02_FSR_pacman", + "GEQQAY_ASR_pacman", + "GEQQAY_FSR_pacman", + "GERCEP_FSR_pacman", + "GERMEZ_ASR_pacman", + "GERMEZ_FSR_pacman", + "GESMOK_FSR_pacman", + "GEVGAS_ASR_pacman", + "GEVGAS_FSR_pacman", + "GEVWAI_ASR_pacman", + "GEVWAI_FSR_pacman", + "GEWXEP_FSR_pacman", + "GEXJAY_ASR_pacman", + "GEXJAY_FSR_pacman", + "GEYFIB_FSR_pacman", + "GEYPEJ_ASR_pacman", + "GEYPEJ_FSR_pacman", + "GEYPIN_FSR_pacman", + "GEYPOT_FSR_pacman", + "GEYPUZ_ASR_pacman", + "GEYPUZ_FSR_pacman", + "GEYQAG_ASR_pacman", + "GEYQAG_FSR_pacman", + "GEYZET_ASR_pacman", + "GEYZET_FSR_pacman", + "GEZRAG_FSR_pacman", + "GIBPEQ_ASR_pacman", + "GIBPEQ_FSR_pacman", + "GIBWAT_FSR_pacman", + "GICGOR_FSR_pacman", + "GIFKAH_ASR_pacman", + "GIFKAH_FSR_pacman", + "GIGDUZ_FSR_pacman", + "GIGFAH_FSR_pacman", + "GIGFEL_FSR_pacman", + "GIGGAH_FSR_pacman", + "GIGGEL_FSR_pacman", + "GIGHEN_FSR_pacman", + "GIKKOE01_ion_pacman", + "GIKKOE_ion_pacman", + "GIKLAR01_ASR_pacman", + "GIKLAR01_FSR_pacman", + "GIKLIZ_ASR_pacman", + "GIKLIZ_FSR_pacman", + "GIKLUK_ion_pacman", + "GIKPIB_ASR_pacman", + "GIKPIB_FSR_pacman", + "GIKWEG_FSR_pacman", + "GILFUF_ASR_pacman", + "GILFUF_FSR_pacman", + "GILGAM_ASR_pacman", + "GILGAM_FSR_pacman", + "GILGEQ_ASR_pacman", + "GILGEQ_FSR_pacman", + "GILYOT_FSR_pacman", + "GILYUY_FSR_pacman", + "GINDEO_ASR_pacman", + "GINDEO_FSR_pacman", + "GINLEX_FSR_pacman", + "GINLIA_FSR_pacman", + "GINNUO_FSR_pacman", + "GIRXUC_FSR_pacman", + "GIRYAJ_FSR_pacman", + "GISGEW_ASR_pacman", + "GISGEW_FSR_pacman", + "GISMAY_ASR_pacman", + "GISMAY_FSR_pacman", + "GITSUY01_ASR_pacman", + "GITSUY01_FSR_pacman", + "GITTOT01_ASR_pacman", + "GITTOT01_FSR_pacman", + "GITTOT02_ASR_pacman", + "GITTOT02_FSR_pacman", + "GITWEM01_ASR_pacman", + "GITWEM01_FSR_pacman", + "GIVNIK_ion_pacman", + "GIVNOQ_ion_pacman", + "GIWCAR_ASR_pacman", + "GIWCAR_FSR_pacman", + "GIWCOF_ASR_pacman", + "GIWCOF_FSR_pacman", + "GIWMOP_ASR_pacman", + "GIWMOP_FSR_pacman", + "GIWMUV_ASR_pacman", + "GIWMUV_FSR_pacman", + "GIXBOH_FSR_pacman", + "GIXVOB_FSR_pacman", + "GIXYOF_FSR_pacman", + "GIYSAJ02_ASR_pacman", + "GIYSAJ02_FSR_pacman", + "GIYSAJ_ASR_pacman", + "GIYSAJ_FSR_pacman", + "GOBCUX_ASR_pacman", + "GOBCUX_FSR_pacman", + "GOBSUM_FSR_pacman", + "GOCXAA_FSR_pacman", + "GODBAF_FSR_pacman", + "GODDIP_ion_pacman", + "GODNAR_ion_pacman", + "GODPEX_FSR_pacman", + "GOFDAH_ASR_pacman", + "GOFDAH_FSR_pacman", + "GOKYUD_FSR_pacman", + "GOLYUD_FSR_pacman", + "GOMFOF_ASR_pacman", + "GOMFOF_FSR_pacman", + "GOMFUL_ASR_pacman", + "GOMFUL_FSR_pacman", + "GORJII_ASR_pacman", + "GORJII_FSR_pacman", + "GOSDEZ_FSR_pacman", + "GOSDID_FSR_pacman", + "GOSDOJ_ASR_pacman", + "GOSDOJ_FSR_pacman", + "GOSDUP_ASR_pacman", + "GOSDUP_FSR_pacman", + "GOSFAX_ASR_pacman", + "GOSFAX_FSR_pacman", + "GOVSER_ASR_pacman", + "GOVSER_FSR_pacman", + "GOVWOF_FSR_pacman", + "GOXCEE_ASR_pacman", + "GOXCEE_FSR_pacman", + "GUBJEV_ASR_pacman", + "GUBJEV_FSR_pacman", + "GUCTAB_FSR_pacman", + "GUDJOG_FSR_pacman", + "GUFBUG_FSR_pacman", + "GUFYAK_ASR_pacman", + "GUFYAK_FSR_pacman", + "GUGJEZ_FSR_pacman", + "GUGRAE_FSR_pacman", + "GUGWUD_ASR_pacman", + "GUGWUD_FSR_pacman", + "GUGXAK_ASR_pacman", + "GUGXAK_FSR_pacman", + "GUGXEO_ASR_pacman", + "GUGXEO_FSR_pacman", + "GUHMIH_FSR_pacman", + "GUJREK01_ion_pacman", + "GUJREK_ion_pacman", + "GUKCIA_FSR_pacman", + "GUKNUY_ASR_pacman", + "GUKNUY_FSR_pacman", + "GULGEZ_ASR_pacman", + "GULGEZ_FSR_pacman", + "GULWAM_ASR_pacman", + "GULWAM_FSR_pacman", + "GULWEQ_FSR_pacman", + "GULWIU_FSR_pacman", + "GULWOA_FSR_pacman", + "GUPBEZ02_ASR_pacman", + "GUPBEZ02_FSR_pacman", + "GUPBOJ03_ASR_pacman", + "GUPBOJ03_FSR_pacman", + "GUPBOJ_ASR_pacman", + "GUPBOJ_FSR_pacman", + "GUPNUC_ion_pacman", + "GUQLUC_ASR_pacman", + "GUQLUC_FSR_pacman", + "GUQMAJ_ASR_pacman", + "GUQMAJ_FSR_pacman", + "GUVYIH_ASR_pacman", + "GUVYIH_FSR_pacman", + "GUVZII_ASR_pacman", + "GUVZII_FSR_pacman", + "GUXJUF_FSR_pacman", + "GUXQUM_ASR_pacman", + "GUXQUM_FSR_pacman", + "GUXRID_FSR_pacman", + "GUYMAP_ASR_pacman", + "GUYMAP_FSR_pacman", + "HABCEV_FSR_pacman", + "HABCIZ_FSR_pacman", + "HABCOF_FSR_pacman", + "HABDAS_FSR_pacman", + "HABQUY_FSR_pacman", + "HABRAF_FSR_pacman", + "HACDOH_ASR_pacman", + "HACDOH_FSR_pacman", + "HACDUN_ASR_pacman", + "HACDUN_FSR_pacman", + "HACRAH_ASR_pacman", + "HACRAH_FSR_pacman", + "HACREL_ASR_pacman", + "HACREL_FSR_pacman", + "HADLIK_ASR_pacman", + "HADLIK_FSR_pacman", + "HADLUW_ASR_pacman", + "HADLUW_FSR_pacman", + "HAFGON_ASR_pacman", + "HAFGON_FSR_pacman", + "HAFVOB_FSR_pacman", + "HAGPEO_ASR_pacman", + "HAGPEO_FSR_pacman", + "HAJLIO_ASR_pacman", + "HAJLIO_FSR_pacman", + "HAKCAZ_FSR_pacman", + "HAKVEX_ion_pacman", + "HAKVUN_FSR_pacman", + "HAKWAU_FSR_pacman", + "HAKYEA_ASR_pacman", + "HAKYEA_FSR_pacman", + "HAMLIT_FSR_pacman", + "HANKEO_FSR_pacman", + "HANKIS_FSR_pacman", + "HANKOY_FSR_pacman", + "HANWAW_FSR_pacman", + "HANZEF_FSR_pacman", + "HAPBIM_FSR_pacman", + "HAPNOE_FSR_pacman", + "HAPNUK_FSR_pacman", + "HAPPAS_FSR_pacman", + "HAQJIV_FSR_pacman", + "HAQKES_FSR_pacman", + "HAQNIA_FSR_pacman", + "HAQROJ_ASR_pacman", + "HAQROJ_FSR_pacman", + "HAQSIE_ASR_pacman", + "HAQSIE_FSR_pacman", + "HAQTIF_FSR_pacman", + "HARHUG_ion_pacman", + "HARSIE_ASR_pacman", + "HARSIE_FSR_pacman", + "HARSOK_ASR_pacman", + "HARSOK_FSR_pacman", + "HASMIZ_ASR_pacman", + "HASMIZ_FSR_pacman", + "HAVWEI_ASR_pacman", + "HAVWEI_FSR_pacman", + "HAWGEU_ASR_pacman", + "HAWGEU_FSR_pacman", + "HAWLIE_FSR_pacman", + "HAWWOU_ion_pacman", + "HAYYOY_ASR_pacman", + "HAYYOY_FSR_pacman", + "HAYZAL_ASR_pacman", + "HAYZAL_FSR_pacman", + "HAZGOF01_FSR_pacman", + "HAZGOF02_FSR_pacman", + "HAZGOF03_FSR_pacman", + "HAZGOF04_ASR_pacman", + "HAZGOF04_FSR_pacman", + "HAZGOF05_ASR_pacman", + "HAZGOF05_FSR_pacman", + "HAZGOF06_FSR_pacman", + "HAZGOF07_FSR_pacman", + "HAZGOF08_FSR_pacman", + "HAZGOF_ASR_pacman", + "HAZGOF_FSR_pacman", + "HECKAF_FSR_pacman", + "HEDCAW_FSR_pacman", + "HEFDON_FSR_pacman", + "HEFDUT_FSR_pacman", + "HEFFAB_FSR_pacman", + "HEFFEF_FSR_pacman", + "HEFHAF_FSR_pacman", + "HEFVUM_FSR_pacman", + "HEFWAT_FSR_pacman", + "HEHHEK_ASR_pacman", + "HEHHEK_FSR_pacman", + "HEHREU_FSR_pacman", + "HEHVAU_FSR_pacman", + "HEJHAH_FSR_pacman", + "HEJNES_FSR_pacman", + "HEJYOO_FSR_pacman", + "HELDOT_FSR_pacman", + "HELNAQ_FSR_pacman", + "HELNEU_FSR_pacman", + "HELNIY_FSR_pacman", + "HELWON_FSR_pacman", + "HENYOR_FSR_pacman", + "HENYUX_FSR_pacman", + "HERHEU_FSR_pacman", + "HERHIY_FSR_pacman", + "HERHOE_FSR_pacman", + "HERHUK_FSR_pacman", + "HERJAS_FSR_pacman", + "HERJIA_FSR_pacman", + "HERJOG_ASR_pacman", + "HERJOG_FSR_pacman", + "HETFUL_FSR_pacman", + "HEWFUL_ASR_pacman", + "HEWFUL_FSR_pacman", + "HEXVEM_FSR_pacman", + "HEYJAA_ASR_pacman", + "HEYJAA_FSR_pacman", + "HEYYAP_FSR_pacman", + "HEZHIH_FSR_pacman", + "HIBTEU_FSR_pacman", + "HIBTIY_FSR_pacman", + "HIBVUM_FSR_pacman", + "HICXOJ_FSR_pacman", + "HIDCUW_ion_pacman", + "HIFGEK_ion_pacman", + "HIFTOG01_ASR_pacman", + "HIFTOG01_FSR_pacman", + "HIFTOG03_ASR_pacman", + "HIFTOG03_FSR_pacman", + "HIFTOG04_ASR_pacman", + "HIFTOG04_FSR_pacman", + "HIFVUO01_ASR_pacman", + "HIFVUO01_FSR_pacman", + "HIGRIA_ASR_pacman", + "HIGRIA_FSR_pacman", + "HIHGAI_FSR_pacman", + "HIHGEM_FSR_pacman", + "HIHGIQ_ASR_pacman", + "HIHGIQ_FSR_pacman", + "HIHGOW_ASR_pacman", + "HIHGOW_FSR_pacman", + "HIKSIF_ASR_pacman", + "HIKSIF_FSR_pacman", + "HILYAG_ASR_pacman", + "HILYAG_FSR_pacman", + "HINYIP_ASR_pacman", + "HINYIP_FSR_pacman", + "HINYOV_ASR_pacman", + "HINYOV_FSR_pacman", + "HINYUB_ASR_pacman", + "HINYUB_FSR_pacman", + "HINZAI_ASR_pacman", + "HINZAI_FSR_pacman", + "HINZEM_ASR_pacman", + "HINZEM_FSR_pacman", + "HINZIQ_ion_pacman", + "HINZOW_ASR_pacman", + "HINZOW_FSR_pacman", + "HINZOX_ASR_pacman", + "HINZOX_FSR_pacman", + "HINZUC_ion_pacman", + "HIPBAM_ASR_pacman", + "HIPBAM_FSR_pacman", + "HIPBEQ_ASR_pacman", + "HIPBEQ_FSR_pacman", + "HIPMOM_ASR_pacman", + "HIPMOM_FSR_pacman", + "HIQNAY_FSR_pacman", + "HIQPEE_ASR_pacman", + "HIQPEE_FSR_pacman", + "HIQPII_ASR_pacman", + "HIQPII_FSR_pacman", + "HIQWOV_ASR_pacman", + "HIQWOV_FSR_pacman", + "HIRHUP_ASR_pacman", + "HIRHUP_FSR_pacman", + "HIRJAX_ASR_pacman", + "HIRJAX_FSR_pacman", + "HISFUM_ASR_pacman", + "HISFUM_FSR_pacman", + "HISJIE_FSR_pacman", + "HISSIN_FSR_pacman", + "HITPOT_ion_pacman", + "HIVRIP_ASR_pacman", + "HIVRIP_FSR_pacman", + "HIVROV_ASR_pacman", + "HIVROV_FSR_pacman", + "HIVRUB_ASR_pacman", + "HIVRUB_FSR_pacman", + "HIVSIQ_ASR_pacman", + "HIVSIQ_FSR_pacman", + "HIWLEG_ion_pacman", + "HIXDAW_FSR_pacman", + "HIXDEA_FSR_pacman", + "HIXDIE_FSR_pacman", + "HIYBEY_ASR_pacman", + "HIYBEY_FSR_pacman", + "HIYGIH_FSR_pacman", + "HIZSEQ_FSR_pacman", + "HIZTUG_FSR_pacman", + "HIZVIY_FSR_pacman", + "HOGJET_FSR_pacman", + "HOGJIX_FSR_pacman", + "HOGLEV01_FSR_pacman", + "HOGLEV_FSR_pacman", + "HOGTOM_ASR_pacman", + "HOGTOM_FSR_pacman", + "HOHJEW_FSR_pacman", + "HOHMEX_ASR_pacman", + "HOHMEX_FSR_pacman", + "HOJHUM_FSR_pacman", + "HOJJAU_FSR_pacman", + "HOJJEY_FSR_pacman", + "HOJKEZ_FSR_pacman", + "HOJNAY_FSR_pacman", + "HOKMUR_ASR_pacman", + "HOKMUR_FSR_pacman", + "HOLQAC01_ASR_pacman", + "HOLQAC01_FSR_pacman", + "HOLQIK_ASR_pacman", + "HOLQIK_FSR_pacman", + "HOLQOQ_ASR_pacman", + "HOLQOQ_FSR_pacman", + "HOLQUW_ASR_pacman", + "HOLQUW_FSR_pacman", + "HOLRAD_ASR_pacman", + "HOLRAD_FSR_pacman", + "HOMXIR_FSR_pacman", + "HOMXOX_ASR_pacman", + "HOMXOX_FSR_pacman", + "HORNUA_ASR_pacman", + "HORNUA_FSR_pacman", + "HOVGEG_FSR_pacman", + "HOWPIU_ion_pacman", + "HOWQAM_FSR_pacman", + "HOYQIX_ASR_pacman", + "HOYQIX_FSR_pacman", + "HOZBUV_FSR_pacman", + "HOZDIL_FSR_pacman", + "HOZHOW_FSR_pacman", + "HOZXEB_FSR_pacman", + "HUCSEF_FSR_pacman", + "HUDCEQ_ASR_pacman", + "HUDCEQ_FSR_pacman", + "HUDMEA_ion_pacman", + "HUDMIE_ASR_pacman", + "HUDMIE_FSR_pacman", + "HUDWUA_FSR_pacman", + "HUHBET_FSR_pacman", + "HUHBUJ_FSR_pacman", + "HUHNIJ_FSR_pacman", + "HUHZAO_FSR_pacman", + "HUHZES01_FSR_pacman", + "HUHZES_FSR_pacman", + "HUJGEA_FSR_pacman", + "HUJXUI_FSR_pacman", + "HULCOI_FSR_pacman", + "HULGED_ASR_pacman", + "HULGED_FSR_pacman", + "HULRIR_FSR_pacman", + "HUMWET_ASR_pacman", + "HUMWET_FSR_pacman", + "HUMWIX_ASR_pacman", + "HUMWIX_FSR_pacman", + "HUNCIE_FSR_pacman", + "HUNDOM_ASR_pacman", + "HUNDOM_FSR_pacman", + "HUPQIU_ASR_pacman", + "HUPQIU_FSR_pacman", + "HUQGOR_FSR_pacman", + "HUQGUX_FSR_pacman", + "HUQHAE_FSR_pacman", + "HUQHEI_FSR_pacman", + "HUQHUY_FSR_pacman", + "HUQJAG_ASR_pacman", + "HUQJAG_FSR_pacman", + "HURKOX_ASR_pacman", + "HURKOX_FSR_pacman", + "HUSFAF_ASR_pacman", + "HUSFAF_FSR_pacman", + "HUVNAP_ASR_pacman", + "HUVNAP_FSR_pacman", + "HUWHOY_FSR_pacman", + "HUWHUE_ASR_pacman", + "HUWHUE_FSR_pacman", + "HUWMAQ_FSR_pacman", + "HUWMEU_FSR_pacman", + "HUXDOT_ion_pacman", + "HUXHEP01_FSR_pacman", + "HUXHEP_FSR_pacman", + "HUXHOZ_ASR_pacman", + "HUXHOZ_FSR_pacman", + "HUXHUF01_ASR_pacman", + "HUXHUF01_FSR_pacman", + "HUXHUF_ASR_pacman", + "HUXHUF_FSR_pacman", + "HUXPIC_ASR_pacman", + "HUXPIC_FSR_pacman", + "HUYFAJ_FSR_pacman", + "HUYKIV_ASR_pacman", + "HUYKIV_FSR_pacman", + "HUZSOL01_ASR_pacman", + "HUZSOL01_FSR_pacman", + "HUZSUR01_ASR_pacman", + "HUZSUR01_FSR_pacman", + "HUZXAD_ASR_pacman", + "HUZXAD_FSR_pacman", + "HUZXEH_ASR_pacman", + "HUZXEH_FSR_pacman", + "HUZXOR_ASR_pacman", + "HUZXOR_FSR_pacman", + "HUZXUX_ASR_pacman", + "HUZXUX_FSR_pacman", + "HUZYAE_ASR_pacman", + "HUZYAE_FSR_pacman", + "HUZYIM_ASR_pacman", + "HUZYIM_FSR_pacman", + "IBAPIM_FSR_pacman", + "IBAPOS_ASR_pacman", + "IBAPOS_FSR_pacman", + "IBAPUY_ASR_pacman", + "IBAPUY_FSR_pacman", + "IBAQAF_FSR_pacman", + "IBASOX_FSR_pacman", + "IBENOW_ASR_pacman", + "IBENOW_FSR_pacman", + "IBIYOI_ASR_pacman", + "IBIYOI_FSR_pacman", + "ICAGOK_ASR_pacman", + "ICAGOK_FSR_pacman", + "ICAQIO_ASR_pacman", + "ICAQIO_FSR_pacman", + "ICAQOU_ASR_pacman", + "ICAQOU_FSR_pacman", + "ICAQUA_ASR_pacman", + "ICAQUA_FSR_pacman", + "ICARAH_ASR_pacman", + "ICARAH_FSR_pacman", + "ICAREL_FSR_pacman", + "ICAROV_ASR_pacman", + "ICAROV_FSR_pacman", + "ICAVEP_ASR_pacman", + "ICAVEP_FSR_pacman", + "ICAVOZ_ASR_pacman", + "ICAVOZ_FSR_pacman", + "ICAXIX_ASR_pacman", + "ICAXIX_FSR_pacman", + "ICIKAH_FSR_pacman", + "ICIKIP_FSR_pacman", + "ICOKOD_ASR_pacman", + "ICOKOD_FSR_pacman", + "IDEBOI_ASR_pacman", + "IDEBOI_FSR_pacman", + "IDEWIA_FSR_pacman", + "IDEWOG_FSR_pacman", + "IDOHUI_FSR_pacman", + "IDOJAQ_FSR_pacman", + "IDOJEU_FSR_pacman", + "IDOJIY_FSR_pacman", + "IDOJOE_FSR_pacman", + "IDOJUK_FSR_pacman", + "IDOKAR_FSR_pacman", + "IDUMIG_FSR_pacman", + "IDUYOX_FSR_pacman", + "IDUYUD_ASR_pacman", + "IDUYUD_FSR_pacman", + "IDUZAK_ASR_pacman", + "IDUZAK_FSR_pacman", + "IFASOZ_FSR_pacman", + "IFENOY01_FSR_pacman", + "IFENOY02_FSR_pacman", + "IFENOY03_FSR_pacman", + "IFENOY_ASR_pacman", + "IFENOY_FSR_pacman", + "IFESAP_FSR_pacman", + "IFUCAQ_ion_pacman", + "IFUNUU_FSR_pacman", + "IFUPAC_FSR_pacman", + "IGAHAB_FSR_pacman", + "IGIFOW_FSR_pacman", + "IGIGAJ_FSR_pacman", + "IGIGEN_FSR_pacman", + "IGIROI_FSR_pacman", + "IGIZEF_ion_pacman", + "IGIZOP_ion_pacman", + "IGIZUV_ion_pacman", + "IGOGOD_ASR_pacman", + "IGOGOD_FSR_pacman", + "IGORUS_ASR_pacman", + "IGORUS_FSR_pacman", + "IGUFOH_FSR_pacman", + "IHENUG_ASR_pacman", + "IHENUG_FSR_pacman", + "IHETEX_ASR_pacman", + "IHETEX_FSR_pacman", + "IHILET_ASR_pacman", + "IHILET_FSR_pacman", + "IHIMAP01_FSR_pacman", + "IHUXOB_ASR_pacman", + "IHUXOB_FSR_pacman", + "IJAPIU_FSR_pacman", + "IJAPOA_FSR_pacman", + "IJAXID_FSR_pacman", + "IJENIV_FSR_pacman", + "IJEXUR_FSR_pacman", + "IJEXUS_FSR_pacman", + "IJIJUJ_ASR_pacman", + "IJIJUJ_FSR_pacman", + "IKILEW_ASR_pacman", + "IKILEW_FSR_pacman", + "IKOPIJ_FSR_pacman", + "IKOTUZ_FSR_pacman", + "IKOVAH_FSR_pacman", + "IKOVEL_FSR_pacman", + "IKUMAF_FSR_pacman", + "IKUMEJ_FSR_pacman", + "ILALUF_ASR_pacman", + "ILALUF_FSR_pacman", + "ILASUL_ion_pacman", + "ILEPEW_FSR_pacman", + "ILITON_FSR_pacman", + "ILITUT_FSR_pacman", + "ILOSIO_ASR_pacman", + "ILOSIO_FSR_pacman", + "ILOSOU_FSR_pacman", + "ILOSUA_FSR_pacman", + "IMACND_ion_pacman", + "IMAJUD_ASR_pacman", + "IMAJUD_FSR_pacman", + "IMAXOL_FSR_pacman", + "IMAXUR_FSR_pacman", + "IMEDOV_ion_pacman", + "IMIDZB10_ASR_pacman", + "IMIDZB10_FSR_pacman", + "IMIDZB11_ASR_pacman", + "IMIDZB11_FSR_pacman", + "IMIGAP_ASR_pacman", + "IMIGAP_FSR_pacman", + "IMUKUW_ASR_pacman", + "IMUKUW_FSR_pacman", + "IMULEH_FSR_pacman", + "IMZYCO07_ASR_pacman", + "IMZYCO07_FSR_pacman", + "IMZYCO10_ASR_pacman", + "IMZYCO10_FSR_pacman", + "INASAT_FSR_pacman", + "INEBOT01_FSR_pacman", + "INEXEG_ion_pacman", + "IPADIP_FSR_pacman", + "IPADOV_FSR_pacman", + "IPADUB_FSR_pacman", + "IPIDAN_ion_pacman", + "IPOCEY_ion_pacman", + "IPOJIJ_ASR_pacman", + "IPOJIJ_FSR_pacman", + "IQIJIC_FSR_pacman", + "IQILIF_FSR_pacman", + "IQOHON_FSR_pacman", + "IQOKAC_ASR_pacman", + "IQOKAC_FSR_pacman", + "IQOKIK_FSR_pacman", + "IQOZUJ_ion_pacman", + "IREGOD_ion_pacman", + "IRELAU_FSR_pacman", + "IRELUP_FSR_pacman", + "IREMAW_FSR_pacman", + "ISIYIV_FSR_pacman", + "ISIYUF_ion_pacman", + "ISOHEE_ASR_pacman", + "ISOHEE_FSR_pacman", + "ITEZAJ_ASR_pacman", + "ITEZAJ_FSR_pacman", + "ITOZOJ_ASR_pacman", + "ITOZOJ_FSR_pacman", + "ITUVEZ_ASR_pacman", + "ITUVEZ_FSR_pacman", + "ITUVID_ASR_pacman", + "ITUVID_FSR_pacman", + "ITUVUP_ASR_pacman", + "ITUVUP_FSR_pacman", + "IVEHEW_FSR_pacman", + "IVEKEA_FSR_pacman", + "IVESOS_ASR_pacman", + "IVESOS_FSR_pacman", + "IVETOT_ion_pacman", + "IVILEG_FSR_pacman", + "IVOGUX_ion_pacman", + "IVOLUC_ASR_pacman", + "IVOLUC_FSR_pacman", + "IVORAP_ASR_pacman", + "IVORAP_FSR_pacman", + "IWEVAJ_FSR_pacman", + "IWEWOY_FSR_pacman", + "IXAKAU_FSR_pacman", + "IXEJIG_FSR_pacman", + "IXEJOM_FSR_pacman", + "IXETEM_ASR_pacman", + "IXETEM_FSR_pacman", + "IXEYES_ASR_pacman", + "IXEYES_FSR_pacman", + "IXIMOT_ASR_pacman", + "IXIMOT_FSR_pacman", + "IXISEN_ASR_pacman", + "IXISEN_FSR_pacman", + "IXISIR_ASR_pacman", + "IXISIR_FSR_pacman", + "IXOSUL_ASR_pacman", + "IXOSUL_FSR_pacman", + "IXOTAS_ASR_pacman", + "IXOTAS_FSR_pacman", + "IXURID_ASR_pacman", + "IXURID_FSR_pacman", + "IXUWII_ASR_pacman", + "IXUWII_FSR_pacman", + "IYATEI_ASR_pacman", + "IYATEI_FSR_pacman", + "IYEHAX_FSR_pacman", + "IYEPUZ_FSR_pacman", + "IYESUC_FSR_pacman", + "IYIHOO_ASR_pacman", + "IYIHOO_FSR_pacman", + "IYIHUU_ASR_pacman", + "IYIHUU_FSR_pacman", + "IYIJAC_ASR_pacman", + "IYIJAC_FSR_pacman", + "IYOHOU_ASR_pacman", + "IYOHOU_FSR_pacman", + "IYOSUM_FSR_pacman", + "IYOTAT_FSR_pacman", + "IYOWID01_ASR_pacman", + "IYOWID01_FSR_pacman", + "IYOWID_ASR_pacman", + "IYOWID_FSR_pacman", + "IYUJAO_FSR_pacman", + "IYUQEZ_FSR_pacman", + "IYUQID_ion_pacman", + "IYUREA_ASR_pacman", + "IYUREA_FSR_pacman", + "IYURIE_ASR_pacman", + "IYURIE_FSR_pacman", + "IYUROK_ASR_pacman", + "IYUROK_FSR_pacman", + "IYURUQ_ASR_pacman", + "IYURUQ_FSR_pacman", + "IYUSAX_ASR_pacman", + "IYUSAX_FSR_pacman", + "IZENUY_ion_pacman", + "IZEVAN_FSR_pacman", + "IZEVER_FSR_pacman", + "IZEVIV_ASR_pacman", + "IZEVIV_FSR_pacman", + "IZIHIK_FSR_pacman", + "IZIKEJ_ion_pacman", + "IZIKOT02_ion_pacman", + "IZOTUM_ion_pacman", + "IZOWAW_FSR_pacman", + "IZOWEA_FSR_pacman", + "IZUKIZ_ASR_pacman", + "IZUKIZ_FSR_pacman", + "IZULUL_FSR_pacman", + "IZUSEC_ASR_pacman", + "IZUSEC_FSR_pacman", + "JABJEF_ASR_pacman", + "JABJEF_FSR_pacman", + "JADMAF_FSR_pacman", + "JADMIN_FSR_pacman", + "JAFPIQ_ion_pacman", + "JAGNAK_ion_pacman", + "JAGTAP_FSR_pacman", + "JAJZAY_FSR_pacman", + "JAKBIJ_ion_pacman", + "JAKPET_FSR_pacman", + "JAKPOD_FSR_pacman", + "JAKQIZ_FSR_pacman", + "JALLIU_ASR_pacman", + "JALLIU_FSR_pacman", + "JARMEU_ASR_pacman", + "JARMEU_FSR_pacman", + "JASMAS_ASR_pacman", + "JASMAS_FSR_pacman", + "JASMEW_ASR_pacman", + "JASMEW_FSR_pacman", + "JASMIA01_ASR_pacman", + "JASMIA01_FSR_pacman", + "JASMIA_ASR_pacman", + "JASMIA_FSR_pacman", + "JASMOG_ASR_pacman", + "JASMOG_FSR_pacman", + "JASMUM_ASR_pacman", + "JASMUM_FSR_pacman", + "JASNEX01_ASR_pacman", + "JASNEX01_FSR_pacman", + "JATQEE_ASR_pacman", + "JATQEE_FSR_pacman", + "JAVKAW_FSR_pacman", + "JAVKIE_FSR_pacman", + "JAXCIY_ASR_pacman", + "JAXCIY_FSR_pacman", + "JAZFEZ_FSR_pacman", + "JEDVOG_FSR_pacman", + "JEDVUM_FSR_pacman", + "JEFWUQ_FSR_pacman", + "JEGCAA_ASR_pacman", + "JEGCAA_FSR_pacman", + "JEJQEX_ASR_pacman", + "JEJQEX_FSR_pacman", + "JEJQOH_ASR_pacman", + "JEJQOH_FSR_pacman", + "JEJWOL_FSR_pacman", + "JEKYUW_FSR_pacman", + "JEMLUL_FSR_pacman", + "JEMPEZ02_ASR_pacman", + "JEMPEZ02_FSR_pacman", + "JENKET_FSR_pacman", + "JERBAN_ASR_pacman", + "JERBAN_FSR_pacman", + "JETKIF_FSR_pacman", + "JETZAK_FSR_pacman", + "JEVCAR_ASR_pacman", + "JEVCAR_FSR_pacman", + "JEVFUP_FSR_pacman", + "JEVGEA_ASR_pacman", + "JEVGEA_FSR_pacman", + "JEVMOQ_ASR_pacman", + "JEVMOQ_FSR_pacman", + "JEVPUY_FSR_pacman", + "JEWYAM_FSR_pacman", + "JEWYEQ_ASR_pacman", + "JEWYEQ_FSR_pacman", + "JICYIG_ASR_pacman", + "JICYIG_FSR_pacman", + "JIDBAC_FSR_pacman", + "JIDBEG_FSR_pacman", + "JIFGIR_ASR_pacman", + "JIFGIR_FSR_pacman", + "JIFGOX_ASR_pacman", + "JIFGOX_FSR_pacman", + "JIFQIC_ASR_pacman", + "JIFQIC_FSR_pacman", + "JIFQOI_ASR_pacman", + "JIFQOI_FSR_pacman", + "JIFYOQ_ion_pacman", + "JIJDOZ_ASR_pacman", + "JIJDOZ_FSR_pacman", + "JINPAA_ASR_pacman", + "JINPAA_FSR_pacman", + "JINZOZ_FSR_pacman", + "JINZUF_FSR_pacman", + "JIPBAP_FSR_pacman", + "JIPBET_FSR_pacman", + "JIPVIR_FSR_pacman", + "JIPVUD_ASR_pacman", + "JIPVUD_FSR_pacman", + "JIPWAK_ASR_pacman", + "JIPWAK_FSR_pacman", + "JISBEW_ASR_pacman", + "JISBEW_FSR_pacman", + "JITNUZ_FSR_pacman", + "JITPAH_FSR_pacman", + "JITPEL_FSR_pacman", + "JITPIP_FSR_pacman", + "JITVEQ_FSR_pacman", + "JIWDAY_FSR_pacman", + "JIZWAS01_ASR_pacman", + "JIZWAS01_FSR_pacman", + "JIZWAS02_ASR_pacman", + "JIZWAS02_FSR_pacman", + "JIZWAS_ASR_pacman", + "JIZWAS_FSR_pacman", + "JOBFAI_ion_pacman", + "JOBFEM_FSR_pacman", + "JOBFIQ_FSR_pacman", + "JODDOY_ASR_pacman", + "JODDOY_FSR_pacman", + "JODGOA_ASR_pacman", + "JODGOA_FSR_pacman", + "JOFCEP_FSR_pacman", + "JOFDEQ_FSR_pacman", + "JOFLUN_ASR_pacman", + "JOFLUN_FSR_pacman", + "JOFQAZ_FSR_pacman", + "JOFQED_FSR_pacman", + "JOGBAK_ASR_pacman", + "JOGBAK_FSR_pacman", + "JOGDAL_ASR_pacman", + "JOGDAL_FSR_pacman", + "JOGGIY_ASR_pacman", + "JOGGIY_FSR_pacman", + "JOHFIW_FSR_pacman", + "JOJFOG_FSR_pacman", + "JOKSOU_ASR_pacman", + "JOKSOU_FSR_pacman", + "JOKYAJ_ion_pacman", + "JOMZIX_FSR_pacman", + "JOQZUM_FSR_pacman", + "JORKAE_ASR_pacman", + "JORKAE_FSR_pacman", + "JORQAK_ASR_pacman", + "JORQAK_FSR_pacman", + "JORQIS_ASR_pacman", + "JORQIS_FSR_pacman", + "JORVET_FSR_pacman", + "JOWKUE_ASR_pacman", + "JOWKUE_FSR_pacman", + "JOWLAL_ASR_pacman", + "JOWLAL_FSR_pacman", + "JOWQUK_FSR_pacman", + "JOWRAR_FSR_pacman", + "JOWREV_FSR_pacman", + "JOXWOL_FSR_pacman", + "JOZWIG01_ASR_pacman", + "JOZWIG01_FSR_pacman", + "JOZWIG02_ASR_pacman", + "JOZWIG02_FSR_pacman", + "JOZWIG_ASR_pacman", + "JOZWIG_FSR_pacman", + "JOZWOM_FSR_pacman", + "JOZWUS_FSR_pacman", + "JOZXAZ_ASR_pacman", + "JOZXAZ_FSR_pacman", + "JUBXAI_ASR_pacman", + "JUBXAI_FSR_pacman", + "JUCFAQ_ASR_pacman", + "JUCFAQ_FSR_pacman", + "JUFGEZ_ASR_pacman", + "JUFGEZ_FSR_pacman", + "JUFGID_ASR_pacman", + "JUFGID_FSR_pacman", + "JUFKED_FSR_pacman", + "JUFLUU_ASR_pacman", + "JUFLUU_FSR_pacman", + "JUFTAI_FSR_pacman", + "JUGYAO_FSR_pacman", + "JUHNIL_FSR_pacman", + "JUHNOR_FSR_pacman", + "JUJRIS_FSR_pacman", + "JUKPAI_FSR_pacman", + "JURDEI_ASR_pacman", + "JURDEI_FSR_pacman", + "JUSGOV_ASR_pacman", + "JUSGOV_FSR_pacman", + "JUSKAL_FSR_pacman", + "JUSKEP_ASR_pacman", + "JUSKEP_FSR_pacman", + "JUSKIT_ASR_pacman", + "JUSKIT_FSR_pacman", + "JUTCIM_FSR_pacman", + "JUTJOA_FSR_pacman", + "JUTLES_ASR_pacman", + "JUTLES_FSR_pacman", + "JUTWED_FSR_pacman", + "JUTZEG_FSR_pacman", + "JUVLUK_ASR_pacman", + "JUVLUK_FSR_pacman", + "JUWHAN_ASR_pacman", + "JUWHAN_FSR_pacman", + "JUXFAL_FSR_pacman", + "JUXFOZ_FSR_pacman", + "JUZBOX_ASR_pacman", + "JUZBOX_FSR_pacman", + "JUZBUE_ASR_pacman", + "JUZBUE_FSR_pacman", + "KABPOW_FSR_pacman", + "KABPUC_FSR_pacman", + "KABSAL_ASR_pacman", + "KABSAL_FSR_pacman", + "KABSEP_ASR_pacman", + "KABSEP_FSR_pacman", + "KAFDEE_ASR_pacman", + "KAFDEE_FSR_pacman", + "KAFGAD_FSR_pacman", + "KAFGEH_FSR_pacman", + "KAFGIL_FSR_pacman", + "KAFGOR_FSR_pacman", + "KAFHOS_FSR_pacman", + "KAFLEM01_ASR_pacman", + "KAFLEM01_FSR_pacman", + "KAFLEM_ASR_pacman", + "KAFLEM_FSR_pacman", + "KAFLOW_FSR_pacman", + "KAFVAR_ASR_pacman", + "KAFVAR_FSR_pacman", + "KAGVUL_ion_pacman", + "KAHJOW_ASR_pacman", + "KAHJOW_FSR_pacman", + "KAJGEL_FSR_pacman", + "KAJWOL_FSR_pacman", + "KALGEL_FSR_pacman", + "KALXUT_ASR_pacman", + "KALXUT_FSR_pacman", + "KAMPOG_ASR_pacman", + "KAMPOG_FSR_pacman", + "KARLEW_ASR_pacman", + "KARLEW_FSR_pacman", + "KARLOG_ASR_pacman", + "KARLOG_FSR_pacman", + "KARLUM_ASR_pacman", + "KARLUM_FSR_pacman", + "KARMEX_ASR_pacman", + "KARMEX_FSR_pacman", + "KARMIB_ASR_pacman", + "KARMIB_FSR_pacman", + "KARMOH_ASR_pacman", + "KARMOH_FSR_pacman", + "KARMUN_ASR_pacman", + "KARMUN_FSR_pacman", + "KARNAU_ASR_pacman", + "KARNAU_FSR_pacman", + "KARNID_FSR_pacman", + "KASTIK_ASR_pacman", + "KASTIK_FSR_pacman", + "KATHOG_FSR_pacman", + "KATJEY_ASR_pacman", + "KATJIC_ASR_pacman", + "KATLEZ_ASR_pacman", + "KATLEZ_FSR_pacman", + "KAWHEY_FSR_pacman", + "KAXCOE_ASR_pacman", + "KAXCOE_FSR_pacman", + "KAXQOR01_ASR_pacman", + "KAXQOR01_FSR_pacman", + "KAXQOR_ASR_pacman", + "KAXQOR_FSR_pacman", + "KAXYIV_FSR_pacman", + "KAYCEV_ASR_pacman", + "KAYCEV_FSR_pacman", + "KAZXEQ_ion_pacman", + "KEBRAM01_ASR_pacman", + "KEBRAM01_FSR_pacman", + "KEBRAM_ASR_pacman", + "KEBRAM_FSR_pacman", + "KECKUC_FSR_pacman", + "KEFBEE_FSR_pacman", + "KEFBII_FSR_pacman", + "KEFBOO_FSR_pacman", + "KEFWAV_ion_pacman", + "KEGZOL02_ion_pacman", + "KEHDUA_FSR_pacman", + "KEKZIN01_ASR_pacman", + "KEKZIN01_FSR_pacman", + "KEKZIN02_ASR_pacman", + "KEKZIN02_FSR_pacman", + "KEKZIN_ASR_pacman", + "KEKZIN_FSR_pacman", + "KELJAN_FSR_pacman", + "KELJIV_ASR_pacman", + "KELJIV_FSR_pacman", + "KENTUW_FSR_pacman", + "KEPCER01_FSR_pacman", + "KEPCER02_FSR_pacman", + "KEPCER_FSR_pacman", + "KEQDER_FSR_pacman", + "KERKEB_FSR_pacman", + "KESBOA_ASR_pacman", + "KESBOA_FSR_pacman", + "KEVCIA_FSR_pacman", + "KEVFUO_ASR_pacman", + "KEVFUO_FSR_pacman", + "KEVPEH_ion_pacman", + "KEWLUX_FSR_pacman", + "KEWZUK_ASR_pacman", + "KEWZUK_FSR_pacman", + "KEXFIC10_ion_pacman", + "KEXFIC_ion_pacman", + "KEYKIM_FSR_pacman", + "KEYKUY_FSR_pacman", + "KEZBUQ_ASR_pacman", + "KEZBUQ_FSR_pacman", + "KEZYIB_ASR_pacman", + "KEZYIB_FSR_pacman", + "KICDUZ_FSR_pacman", + "KICFAH_FSR_pacman", + "KICFEL_FSR_pacman", + "KICFIP_FSR_pacman", + "KICFOV_FSR_pacman", + "KICXAX_FSR_pacman", + "KICXEB_FSR_pacman", + "KIDVIE_FSR_pacman", + "KIDXIH_FSR_pacman", + "KIHHUI_ion_pacman", + "KIJFAO_ASR_pacman", + "KIJFAO_FSR_pacman", + "KIJPAY_FSR_pacman", + "KIJRUS_FSR_pacman", + "KIKFIV_FSR_pacman", + "KIKLUO_FSR_pacman", + "KIKQUT_ASR_pacman", + "KIKQUT_FSR_pacman", + "KILFUI01_ASR_pacman", + "KILFUI01_FSR_pacman", + "KILFUI_ASR_pacman", + "KILFUI_FSR_pacman", + "KIMFIZ_ASR_pacman", + "KIMFIZ_FSR_pacman", + "KINFAQ_FSR_pacman", + "KINGUM_ASR_pacman", + "KINGUM_FSR_pacman", + "KINJUO_ASR_pacman", + "KINJUO_FSR_pacman", + "KINKAV_ASR_pacman", + "KINKAV_FSR_pacman", + "KINNAY_ASR_pacman", + "KINNAY_FSR_pacman", + "KINNEC_ASR_pacman", + "KINNEC_FSR_pacman", + "KINSAD_ASR_pacman", + "KINSAD_FSR_pacman", + "KINSEH_ASR_pacman", + "KINSEH_FSR_pacman", + "KIPMAB_ASR_pacman", + "KIPMAB_FSR_pacman", + "KIRFOI_FSR_pacman", + "KIRMOR_FSR_pacman", + "KIRQUA_ASR_pacman", + "KISXIU_ASR_pacman", + "KISXIU_FSR_pacman", + "KITCAT_ion_pacman", + "KITRUD_ASR_pacman", + "KITRUD_FSR_pacman", + "KITSAK_ASR_pacman", + "KITSAK_FSR_pacman", + "KITSEO_ASR_pacman", + "KITSEO_FSR_pacman", + "KITSIS_ASR_pacman", + "KITSIS_FSR_pacman", + "KITVAM_ASR_pacman", + "KITVAM_FSR_pacman", + "KITVIW_ASR_pacman", + "KITVIW_FSR_pacman", + "KITXUJ_ASR_pacman", + "KITXUJ_FSR_pacman", + "KIVDUQ_FSR_pacman", + "KIVFAY_FSR_pacman", + "KIVFEC_FSR_pacman", + "KIXKOS_ASR_pacman", + "KIXKOS_FSR_pacman", + "KIYMIQ_FSR_pacman", + "KIYTOD_FSR_pacman", + "KIYXUN_FSR_pacman", + "KOBLEW_ASR_pacman", + "KOBLEW_FSR_pacman", + "KOBQUQ_ASR_pacman", + "KOBQUQ_FSR_pacman", + "KOCCOW_ASR_pacman", + "KOCCOW_FSR_pacman", + "KOCCUC_FSR_pacman", + "KOGMOL_FSR_pacman", + "KOGSIK_ASR_pacman", + "KOGSIK_FSR_pacman", + "KOGTAE_FSR_pacman", + "KOGTEI_FSR_pacman", + "KOHKIC_FSR_pacman", + "KOHKOI_FSR_pacman", + "KOJZEP_FSR_pacman", + "KOJZIT_FSR_pacman", + "KOJZOZ_FSR_pacman", + "KOKKIF_ASR_pacman", + "KOKKIF_FSR_pacman", + "KOKRIO_FSR_pacman", + "KOLWAK_ASR_pacman", + "KOLWAK_FSR_pacman", + "KOMDAT_ion_pacman", + "KOMHOK_ASR_pacman", + "KOMHOK_FSR_pacman", + "KONSAJ_ASR_pacman", + "KONSAJ_FSR_pacman", + "KOPHII_ASR_pacman", + "KOPHII_FSR_pacman", + "KOPJUX_ASR_pacman", + "KOPJUX_FSR_pacman", + "KOPKAE_ASR_pacman", + "KOPKAE_FSR_pacman", + "KOQLEK_FSR_pacman", + "KOSKIO01_ASR_pacman", + "KOSKIO01_FSR_pacman", + "KOSKIO_ASR_pacman", + "KOSKIO_FSR_pacman", + "KOSLUB_ASR_pacman", + "KOSLUB_FSR_pacman", + "KOSZIE_ASR_pacman", + "KOSZIE_FSR_pacman", + "KOSZOK_ASR_pacman", + "KOSZOK_FSR_pacman", + "KOTBAZ_ASR_pacman", + "KOTBAZ_FSR_pacman", + "KOTBED_ASR_pacman", + "KOTBED_FSR_pacman", + "KOTBIH_ASR_pacman", + "KOTBIH_FSR_pacman", + "KOTYEZ01_ASR_pacman", + "KOTYEZ01_FSR_pacman", + "KOTYEZ02_ASR_pacman", + "KOTYEZ02_FSR_pacman", + "KOTYEZ_ASR_pacman", + "KOTYEZ_FSR_pacman", + "KOVGOT01_FSR_pacman", + "KOZMIY_FSR_pacman", + "KOZQEX_FSR_pacman", + "KOZQIB_FSR_pacman", + "KUDYIU_FSR_pacman", + "KUFBEU_FSR_pacman", + "KUFTAI_FSR_pacman", + "KUGZIW_FSR_pacman", + "KUJNEJ_ASR_pacman", + "KUJNEJ_FSR_pacman", + "KUJNOT_FSR_pacman", + "KUJNUZ_FSR_pacman", + "KUJPAH_ASR_pacman", + "KUJPAH_FSR_pacman", + "KUJYUM_FSR_pacman", + "KUJZAT_FSR_pacman", + "KUKMUA_FSR_pacman", + "KUKPUD_ASR_pacman", + "KUKPUD_FSR_pacman", + "KULLAG_FSR_pacman", + "KULLEK_FSR_pacman", + "KULMAG_FSR_pacman", + "KULMEK_ASR_pacman", + "KULMEK_FSR_pacman", + "KULZAV_ASR_pacman", + "KULZAV_FSR_pacman", + "KUMCAY_ASR_pacman", + "KUMCAY_FSR_pacman", + "KUMCEC_ASR_pacman", + "KUMCEC_FSR_pacman", + "KUMGOQ_ion_pacman", + "KUMGUW_ASR_pacman", + "KUMGUW_FSR_pacman", + "KUMKEL_FSR_pacman", + "KUMKIP_ASR_pacman", + "KUMKIP_FSR_pacman", + "KUNJIP_FSR_pacman", + "KUNSET_FSR_pacman", + "KUNSUJ_FSR_pacman", + "KUNTAQ01_ASR_pacman", + "KUNTAQ01_FSR_pacman", + "KUNTAQ02_ASR_pacman", + "KUNTAQ02_FSR_pacman", + "KUNTAQ03_ASR_pacman", + "KUNTAQ03_FSR_pacman", + "KUNTAQ_ASR_pacman", + "KUNTAQ_FSR_pacman", + "KURSOH_ASR_pacman", + "KURSOH_FSR_pacman", + "KUSDOT_ASR_pacman", + "KUSDOT_FSR_pacman", + "KUTDEL_FSR_pacman", + "KUTNEU_ASR_pacman", + "KUTNEU_FSR_pacman", + "KUTNIY_ASR_pacman", + "KUTNIY_FSR_pacman", + "KUVMEV_ASR_pacman", + "KUVMEV_FSR_pacman", + "KUVMUL_FSR_pacman", + "KUVYAD_FSR_pacman", + "KUWCEM01_ASR_pacman", + "KUWCEM01_FSR_pacman", + "KUWCOW_ASR_pacman", + "KUWCOW_FSR_pacman", + "KUXREC_FSR_pacman", + "KUXROM_ASR_pacman", + "KUXROM_FSR_pacman", + "KUXRUS_ASR_pacman", + "KUXRUS_FSR_pacman", + "KUXSAZ_ASR_pacman", + "KUXSAZ_FSR_pacman", + "KUXTUT_ASR_pacman", + "KUXTUT_FSR_pacman", + "KUYGIX01_ASR_pacman", + "KUYGIX01_FSR_pacman", + "KUYGIX_ASR_pacman", + "KUYGIX_FSR_pacman", + "KUYGOC_FSR_pacman", + "KUYGOD01_ASR_pacman", + "KUYGOD01_FSR_pacman", + "KUYGOD02_ASR_pacman", + "KUYGOD02_FSR_pacman", + "KUYGOD_ASR_pacman", + "KUYGOD_FSR_pacman", + "KUZPUT_ASR_pacman", + "KUZPUT_FSR_pacman", + "KUZYUB_FSR_pacman", + "LABRUE_FSR_pacman", + "LACJOR_ASR_pacman", + "LACJOR_FSR_pacman", + "LACNUB_FSR_pacman", + "LACYEW_FSR_pacman", + "LACYUM_FSR_pacman", + "LACZAT_FSR_pacman", + "LACZEX_FSR_pacman", + "LACZIB_FSR_pacman", + "LAFMAK_FSR_pacman", + "LAGCUT_ASR_pacman", + "LAGCUT_FSR_pacman", + "LAGCUU_ASR_pacman", + "LAGCUU_FSR_pacman", + "LAGTIY_ion_pacman", + "LAGWUN_FSR_pacman", + "LAHVAU_FSR_pacman", + "LAHYOL_FSR_pacman", + "LAJDUY_ASR_pacman", + "LAJDUY_FSR_pacman", + "LAJNIW_ASR_pacman", + "LAJNIW_FSR_pacman", + "LAMGUB_ion_pacman", + "LAMHAI_ion_pacman", + "LANLUL_ion_pacman", + "LAPLEW_ion_pacman", + "LAPLOG01_ion_pacman", + "LAPPAW_ASR_pacman", + "LAPPAW_FSR_pacman", + "LAPPEA_ASR_pacman", + "LAPPEA_FSR_pacman", + "LAPPIE_ASR_pacman", + "LAPPIE_FSR_pacman", + "LAPPOK_ASR_pacman", + "LAPPOK_FSR_pacman", + "LAPZEK_FSR_pacman", + "LAPZIO_FSR_pacman", + "LAQNID_FSR_pacman", + "LAQNOJ_FSR_pacman", + "LAQNUP_FSR_pacman", + "LAQXOU_FSR_pacman", + "LAQYAH_FSR_pacman", + "LARHUK_ASR_pacman", + "LARHUK_FSR_pacman", + "LARPUS_ASR_pacman", + "LARPUS_FSR_pacman", + "LARVIL_ASR_pacman", + "LARVIL_FSR_pacman", + "LARVIM_FSR_pacman", + "LARXUA_FSR_pacman", + "LARZEL_FSR_pacman", + "LASDEQ_FSR_pacman", + "LASMAV_FSR_pacman", + "LASRIJ_ASR_pacman", + "LASRIJ_FSR_pacman", + "LASWEJ_FSR_pacman", + "LASYOU_FSR_pacman", + "LATBUG_FSR_pacman", + "LATCAN_FSR_pacman", + "LAVSUY_ASR_pacman", + "LAVSUY_FSR_pacman", + "LAWFEX_ASR_pacman", + "LAWFEX_FSR_pacman", + "LAWFOH_ASR_pacman", + "LAWFOH_FSR_pacman", + "LAWHEZ01_FSR_pacman", + "LAXMIJ_ASR_pacman", + "LAXMIJ_FSR_pacman", + "LAXVOZ01_ASR_pacman", + "LAXVOZ01_FSR_pacman", + "LAXWAM01_ASR_pacman", + "LAXWAM01_FSR_pacman", + "LAXWAM_ASR_pacman", + "LAXWAM_FSR_pacman", + "LAXWUG01_ASR_pacman", + "LAXWUG01_FSR_pacman", + "LAZGOK_FSR_pacman", + "LAZSIQ_ASR_pacman", + "LAZSIQ_FSR_pacman", + "LAZVUG01_ASR_pacman", + "LAZVUG01_FSR_pacman", + "LAZXIV_FSR_pacman", + "LECFAC_FSR_pacman", + "LECFEG_FSR_pacman", + "LECQEQ_ASR_pacman", + "LECQEQ_FSR_pacman", + "LEGGOW_ASR_pacman", + "LEGGOW_FSR_pacman", + "LEHXUT_FSR_pacman", + "LEJCEK_ASR_pacman", + "LEJCEK_FSR_pacman", + "LEJCIO_ASR_pacman", + "LEJCIO_FSR_pacman", + "LEKBUB_ion_pacman", + "LEKCAI_ion_pacman", + "LELCUB_ASR_pacman", + "LELCUB_FSR_pacman", + "LELDOX_FSR_pacman", + "LELDUD_FSR_pacman", + "LELFOA_ASR_pacman", + "LELFOA_FSR_pacman", + "LELFUG_ASR_pacman", + "LELFUG_FSR_pacman", + "LELMEW_FSR_pacman", + "LENGAO_FSR_pacman", + "LENGES_FSR_pacman", + "LENLAV_ASR_pacman", + "LENLAV_FSR_pacman", + "LENLEZ_ASR_pacman", + "LENLEZ_FSR_pacman", + "LENLID_ASR_pacman", + "LENLID_FSR_pacman", + "LEPKEZ_FSR_pacman", + "LEPKID_FSR_pacman", + "LEPKOJ_FSR_pacman", + "LEPSEH_FSR_pacman", + "LEPSIL_FSR_pacman", + "LEPSUX_ion_pacman", + "LEPTAE_ion_pacman", + "LEPTIM01_ion_pacman", + "LEQBUG_FSR_pacman", + "LEQCAN_FSR_pacman", + "LEQCUJ_ASR_pacman", + "LEQCUJ_FSR_pacman", + "LEQKAX_FSR_pacman", + "LERPAD_FSR_pacman", + "LETDEU_ASR_pacman", + "LETDEU_FSR_pacman", + "LETFEW_ASR_pacman", + "LETFEW_FSR_pacman", + "LETNUX_FSR_pacman", + "LETVUB_ion_pacman", + "LEVDIB_FSR_pacman", + "LEVLEF_ASR_pacman", + "LEVLEF_FSR_pacman", + "LEWVAL01_ASR_pacman", + "LEWVAL01_FSR_pacman", + "LEWVAL02_ASR_pacman", + "LEWVAL02_FSR_pacman", + "LEWVAL_ASR_pacman", + "LEWVAL_FSR_pacman", + "LEYBEZ_FSR_pacman", + "LEZPUF_ASR_pacman", + "LEZPUF_FSR_pacman", + "LEZZEX_ASR_pacman", + "LEZZEX_FSR_pacman", + "LIBHAH_FSR_pacman", + "LICFEM_ASR_pacman", + "LICFEM_FSR_pacman", + "LICXII_FSR_pacman", + "LICXOO_FSR_pacman", + "LICXUU_FSR_pacman", + "LICYAB_FSR_pacman", + "LICYEF_ASR_pacman", + "LICYEF_FSR_pacman", + "LICZIK_FSR_pacman", + "LICZOQ_FSR_pacman", + "LICZUW_FSR_pacman", + "LIDBAF_FSR_pacman", + "LIDBEJ_FSR_pacman", + "LIDBIN_FSR_pacman", + "LIDBOT_FSR_pacman", + "LIDBUZ_FSR_pacman", + "LIDCAG_FSR_pacman", + "LIDCEK_FSR_pacman", + "LIDCIO_FSR_pacman", + "LIDCOU_FSR_pacman", + "LIDCUA_FSR_pacman", + "LIDDAH_FSR_pacman", + "LIDDEL_FSR_pacman", + "LIDDIP_ASR_pacman", + "LIDDIP_FSR_pacman", + "LIDDOV_FSR_pacman", + "LIDDUB_FSR_pacman", + "LIDFAJ_FSR_pacman", + "LIDFEN_FSR_pacman", + "LIDGAK_FSR_pacman", + "LIDGEO_FSR_pacman", + "LIDGIS_FSR_pacman", + "LIDGOY_FSR_pacman", + "LIDGUE_FSR_pacman", + "LIDHAL_FSR_pacman", + "LIDKUI_ASR_pacman", + "LIDKUI_FSR_pacman", + "LIDSAU_FSR_pacman", + "LIDSEY01_FSR_pacman", + "LIDSEY_FSR_pacman", + "LIDSIC_FSR_pacman", + "LIFFEP_ASR_pacman", + "LIFFEP_FSR_pacman", + "LIFWEE_FSR_pacman", + "LIFZEJ_ASR_pacman", + "LIFZEJ_FSR_pacman", + "LIGSAZ_ASR_pacman", + "LIGSAZ_FSR_pacman", + "LIHFER_FSR_pacman", + "LIHKEW_FSR_pacman", + "LIHKIA_FSR_pacman", + "LIJTEH_ASR_pacman", + "LIJTEH_FSR_pacman", + "LIKBAL_FSR_pacman", + "LIKDIW01_ASR_pacman", + "LIKDIW01_FSR_pacman", + "LIKDIW03_ASR_pacman", + "LIKDIW03_FSR_pacman", + "LIKDIW04_ASR_pacman", + "LIKDIW04_FSR_pacman", + "LIKDOA_FSR_pacman", + "LIKFAQ01_ASR_pacman", + "LIKFAQ01_FSR_pacman", + "LIKFAQ02_ASR_pacman", + "LIKFAQ02_FSR_pacman", + "LIKFAQ03_ASR_pacman", + "LIKFAQ03_FSR_pacman", + "LIKFEU01_ASR_pacman", + "LIKFEU01_FSR_pacman", + "LIKFEU_ASR_pacman", + "LIKFEU_FSR_pacman", + "LIKGUJ_FSR_pacman", + "LIKHEW_ASR_pacman", + "LIKHEW_FSR_pacman", + "LILNUR_ASR_pacman", + "LILNUR_FSR_pacman", + "LILPAZ_ASR_pacman", + "LILPAZ_FSR_pacman", + "LILVIO_FSR_pacman", + "LILZOW01_ASR_pacman", + "LILZOW01_FSR_pacman", + "LILZOW_ASR_pacman", + "LILZOW_FSR_pacman", + "LILZUC_ASR_pacman", + "LILZUC_FSR_pacman", + "LINTOV01_FSR_pacman", + "LINTOV02_FSR_pacman", + "LINTOV03_FSR_pacman", + "LINTOV04_FSR_pacman", + "LINTOV05_FSR_pacman", + "LINTOV06_FSR_pacman", + "LINTOV07_FSR_pacman", + "LINTOV08_FSR_pacman", + "LINTOV09_FSR_pacman", + "LINTOV_FSR_pacman", + "LIQBEW_FSR_pacman", + "LIQDAS_FSR_pacman", + "LIQDIC_ASR_pacman", + "LIQDIC_FSR_pacman", + "LIQTUC_FSR_pacman", + "LIWXOG_ion_pacman", + "LIZHAG_ASR_pacman", + "LIZHAG_FSR_pacman", + "LIZZAX_ASR_pacman", + "LIZZAX_FSR_pacman", + "LODQAY_ASR_pacman", + "LODQAY_FSR_pacman", + "LODTEF01_ASR_pacman", + "LODTEF01_FSR_pacman", + "LOFJAT_FSR_pacman", + "LOGXEM_FSR_pacman", + "LOJFUL_FSR_pacman", + "LOJLON01_ASR_pacman", + "LOJLON01_FSR_pacman", + "LOJLON_ASR_pacman", + "LOJLON_FSR_pacman", + "LONJOP_ASR_pacman", + "LONJOP_FSR_pacman", + "LONVAN_FSR_pacman", + "LOPZAS_FSR_pacman", + "LOPZEW_FSR_pacman", + "LORLUC_FSR_pacman", + "LOSYID_ASR_pacman", + "LOSYID_FSR_pacman", + "LOVNIV_ion_pacman", + "LOVVEZ_ASR_pacman", + "LOVVEZ_FSR_pacman", + "LOVYON_ASR_pacman", + "LOVYON_FSR_pacman", + "LOVYUT_ASR_pacman", + "LOVYUT_FSR_pacman", + "LOZHEQ_ASR_pacman", + "LOZHEQ_FSR_pacman", + "LUDCUK_FSR_pacman", + "LUDKIG_ASR_pacman", + "LUDKIG_FSR_pacman", + "LUDKOM_FSR_pacman", + "LUDKUS_FSR_pacman", + "LUDLAZ_FSR_pacman", + "LUDLED_FSR_pacman", + "LUDLIH_FSR_pacman", + "LUGLOO_ASR_pacman", + "LUGLOO_FSR_pacman", + "LUJMAH_FSR_pacman", + "LUKLOV_FSR_pacman", + "LUKRUE_FSR_pacman", + "LUKWAR_ASR_pacman", + "LUKWAR_FSR_pacman", + "LULLOV_ASR_pacman", + "LULLOV_FSR_pacman", + "LUMZEA_FSR_pacman", + "LUNJEL_ASR_pacman", + "LUNJEL_FSR_pacman", + "LUNWUP_FSR_pacman", + "LUPRAS_ion_pacman", + "LUPWOL_FSR_pacman", + "LUPWUR_FSR_pacman", + "LUPYAX_FSR_pacman", + "LUQGAG_ASR_pacman", + "LUQGAG_FSR_pacman", + "LURDOU_ASR_pacman", + "LURDOU_FSR_pacman", + "LURRIA_FSR_pacman", + "LURRUM_ASR_pacman", + "LURRUM_FSR_pacman", + "LUSYEF_FSR_pacman", + "LUTZEH_FSR_pacman", + "LUWKIZ_ASR_pacman", + "LUWKIZ_FSR_pacman", + "LUWMOH_FSR_pacman", + "LUWMUN_FSR_pacman", + "LUWNAU_FSR_pacman", + "LUXDEO_ASR_pacman", + "LUXDEO_FSR_pacman", + "LUYBOY_FSR_pacman", + "LUYSOP_ASR_pacman", + "LUYSOP_FSR_pacman", + "LUZJAT_FSR_pacman", + "LUZKEZ_FSR_pacman", + "MACHIJ_FSR_pacman", + "MAFFUW_FSR_pacman", + "MAFJIO_FSR_pacman", + "MAFWEY_ASR_pacman", + "MAFWEY_FSR_pacman", + "MAGVOG01_ion_pacman", + "MAGVOG02_ion_pacman", + "MAGVOG03_ion_pacman", + "MAGVOG04_ion_pacman", + "MAGVOG05_ion_pacman", + "MAGVOG06_ion_pacman", + "MAGVOG07_ion_pacman", + "MAGVOG08_ion_pacman", + "MAGVOG09_ion_pacman", + "MAGVOG10_ion_pacman", + "MAGVOG11_ion_pacman", + "MAGVOG12_ion_pacman", + "MAGVOG13_ion_pacman", + "MAGVOG14_ion_pacman", + "MAGVOG15_ion_pacman", + "MAGVOG16_ion_pacman", + "MAGVOG17_ion_pacman", + "MAGVOG18_ion_pacman", + "MAGVOG19_ion_pacman", + "MAGVOG20_ion_pacman", + "MAGVOG21_ion_pacman", + "MAGVOG22_ion_pacman", + "MAGVOG23_ion_pacman", + "MAGVOG24_ion_pacman", + "MAGVOG25_ion_pacman", + "MAGVOG26_ion_pacman", + "MAGVOG27_ion_pacman", + "MAGVOG28_ion_pacman", + "MAGVOG29_ion_pacman", + "MAGVOG30_ion_pacman", + "MAGVOG31_ion_pacman", + "MAGVOG32_ion_pacman", + "MAGVOG33_ion_pacman", + "MAGVOG34_ion_pacman", + "MAGVOG35_ion_pacman", + "MAGVOG_ion_pacman", + "MAHCIK_FSR_pacman", + "MAHDOR_ASR_pacman", + "MAHDOR_FSR_pacman", + "MAKRIC_FSR_pacman", + "MAKSUO_FSR_pacman", + "MALROJ_FSR_pacman", + "MALYOP_ASR_pacman", + "MALYOP_FSR_pacman", + "MANCOX_ASR_pacman", + "MANCOX_FSR_pacman", + "MANCUD_ASR_pacman", + "MANCUD_FSR_pacman", + "MANDUD_FSR_pacman", + "MANJOE_ASR_pacman", + "MANJOE_FSR_pacman", + "MAQLUO_ASR_pacman", + "MAQLUO_FSR_pacman", + "MATTIO_ion_pacman", + "MATTOR_ASR_pacman", + "MATTOR_FSR_pacman", + "MATTOU_ASR_pacman", + "MATTOU_FSR_pacman", + "MATTUX_ASR_pacman", + "MATTUX_FSR_pacman", + "MATWUC_FSR_pacman", + "MATXAJ_FSR_pacman", + "MAVRAE_FSR_pacman", + "MAWVEN_ASR_pacman", + "MAWVEN_FSR_pacman", + "MAXHUQ_ion_pacman", + "MAXJIG_ion_pacman", + "MAXJOM_ion_pacman", + "MAYGIG_ASR_pacman", + "MAYGIG_FSR_pacman", + "MAYGOM_ASR_pacman", + "MAYGOM_FSR_pacman", + "MAYGUS_ASR_pacman", + "MAYGUS_FSR_pacman", + "MAYKOO_FSR_pacman", + "MAYROW_ASR_pacman", + "MAYROW_FSR_pacman", + "MAZFEC01_FSR_pacman", + "MAZFEC02_FSR_pacman", + "MAZFEC03_FSR_pacman", + "MAZFEC04_FSR_pacman", + "MAZFEC05_FSR_pacman", + "MAZFEC06_FSR_pacman", + "MAZFEC07_FSR_pacman", + "MAZFEC08_FSR_pacman", + "MAZFEC09_FSR_pacman", + "MAZFEC_FSR_pacman", + "MAZFIG_ASR_pacman", + "MAZFIG_FSR_pacman", + "MAZFOM_FSR_pacman", + "MAZYOF_ASR_pacman", + "MAZYOF_FSR_pacman", + "MEBMEM01_ion_pacman", + "MECMEQ_ASR_pacman", + "MECMEQ_FSR_pacman", + "MEFJUE_FSR_pacman", + "MEFSAU_FSR_pacman", + "MEFZUU_FSR_pacman", + "MEGBAD_FSR_pacman", + "MEGBEH_FSR_pacman", + "MEGHEP_FSR_pacman", + "MEGHIT_FSR_pacman", + "MEGYAC_ASR_pacman", + "MEHMET_FSR_pacman", + "MELSAA_ASR_pacman", + "MELSAA_FSR_pacman", + "MEQPUW_ASR_pacman", + "MEQPUW_FSR_pacman", + "MEQQEH_FSR_pacman", + "MEQWOX_ASR_pacman", + "MEQWOX_FSR_pacman", + "MEQWUD_FSR_pacman", + "MEQXAK_ASR_pacman", + "MEQXAK_FSR_pacman", + "MEQXEO_ASR_pacman", + "MEQXEO_FSR_pacman", + "MERLAZ_FSR_pacman", + "MERLED_FSR_pacman", + "MERLII_ASR_pacman", + "MERLII_FSR_pacman", + "MERLOO_ASR_pacman", + "MERLOO_FSR_pacman", + "METHAX_ion_pacman", + "MEWZAT_FSR_pacman", + "MEXJOS_ASR_pacman", + "MEXJOS_FSR_pacman", + "MEXXOG_FSR_pacman", + "MIBMER_FSR_pacman", + "MICJOA_ASR_pacman", + "MICJOA_FSR_pacman", + "MIDCAF_FSR_pacman", + "MIDTEA_ASR_pacman", + "MIDTEA_FSR_pacman", + "MIFGEP01_FSR_pacman", + "MIFGUH_ASR_pacman", + "MIFGUH_FSR_pacman", + "MIFLIY_FSR_pacman", + "MIFZIO_ASR_pacman", + "MIFZIO_FSR_pacman", + "MIGLAT_ASR_pacman", + "MIGLAT_FSR_pacman", + "MIGLEX_FSR_pacman", + "MIGLIB_ASR_pacman", + "MIGLIB_FSR_pacman", + "MIGLOH01_ASR_pacman", + "MIGLOH01_FSR_pacman", + "MIGLOH_ASR_pacman", + "MIGLOH_FSR_pacman", + "MIGLUN_FSR_pacman", + "MIGMAU_FSR_pacman", + "MIGMEU_ion_pacman", + "MIGMEY_ASR_pacman", + "MIGMEY_FSR_pacman", + "MIGXIM_ASR_pacman", + "MIGXIM_FSR_pacman", + "MIJRIJ_FSR_pacman", + "MIJTAE_ASR_pacman", + "MIJTAE_FSR_pacman", + "MIKVAG_FSR_pacman", + "MIKVEK_FSR_pacman", + "MILROQ_FSR_pacman", + "MINCET_FSR_pacman", + "MINCOD_ASR_pacman", + "MINCOD_FSR_pacman", + "MINDAQ_ASR_pacman", + "MINDAQ_FSR_pacman", + "MINVUA01_ASR_pacman", + "MINVUA01_FSR_pacman", + "MINVUA_FSR_pacman", + "MIPCEX_ASR_pacman", + "MIPCEX_FSR_pacman", + "MIQRIQ_ASR_pacman", + "MIQRIQ_FSR_pacman", + "MIQSEN_FSR_pacman", + "MIQXIW_ASR_pacman", + "MIQXIW_FSR_pacman", + "MIRDOJ_FSR_pacman", + "MISZEW_ASR_pacman", + "MISZEW_FSR_pacman", + "MITFON_FSR_pacman", + "MITSIS_ion_pacman", + "MIVFEE_ASR_pacman", + "MIVFEE_FSR_pacman", + "MIVFII_ASR_pacman", + "MIVFII_FSR_pacman", + "MIVFOO_ASR_pacman", + "MIVFOO_FSR_pacman", + "MIVFUU_ASR_pacman", + "MIVFUU_FSR_pacman", + "MIVKEK_ASR_pacman", + "MIVKEK_FSR_pacman", + "MIVKUA_ASR_pacman", + "MIVKUA_FSR_pacman", + "MIVWAR_FSR_pacman", + "MIVWIA_ASR_pacman", + "MIVWIA_FSR_pacman", + "MIVXEX_ASR_pacman", + "MIVXEX_FSR_pacman", + "MIVYAU_ASR_pacman", + "MIVYAU_FSR_pacman", + "MIXBAY_FSR_pacman", + "MIXBEC_FSR_pacman", + "MIXBIG_FSR_pacman", + "MIXYID_ASR_pacman", + "MIXYID_FSR_pacman", + "MIXYOJ_FSR_pacman", + "MIXZOK_FSR_pacman", + "MIZZOM_ASR_pacman", + "MIZZOM_FSR_pacman", + "MIZZUS_ASR_pacman", + "MIZZUS_FSR_pacman", + "MOBBAI_ASR_pacman", + "MOBBAI_FSR_pacman", + "MOBBEM_ASR_pacman", + "MOBBEM_FSR_pacman", + "MOBJOF_FSR_pacman", + "MOBTIJ_ASR_pacman", + "MOBTIJ_FSR_pacman", + "MOBTUV_FSR_pacman", + "MOCKAR_FSR_pacman", + "MOCKEV_FSR_pacman", + "MODNIC_ion_pacman", + "MOKMUW_ASR_pacman", + "MOKMUW_FSR_pacman", + "MOKVOZ_FSR_pacman", + "MOPFUU_ASR_pacman", + "MOPFUU_FSR_pacman", + "MOPGAB_ASR_pacman", + "MOPGAB_FSR_pacman", + "MOPGEF_ASR_pacman", + "MOPGEF_FSR_pacman", + "MOPGIJ_ASR_pacman", + "MOPGIJ_FSR_pacman", + "MOSDUT_FSR_pacman", + "MOSHUA_FSR_pacman", + "MOTVAV_FSR_pacman", + "MOVCEI_ASR_pacman", + "MOVCEI_FSR_pacman", + "MOVVAX_ion_pacman", + "MOWFIQ_FSR_pacman", + "MOXHUF_FSR_pacman", + "MOXJOZ_ASR_pacman", + "MOXJOZ_FSR_pacman", + "MOXPUL_ASR_pacman", + "MOXPUL_FSR_pacman", + "MOYLOE_ASR_pacman", + "MOYLOE_FSR_pacman", + "MOYNIY_FSR_pacman", + "MOYQIB_ion_pacman", + "MOYREA_FSR_pacman", + "MOYRIE_FSR_pacman", + "MOYYOP_ion_pacman", + "MOYYUV_ion_pacman", + "MOYZAC_ion_pacman", + "MOYZEG_ion_pacman", + "MOYZIK_ASR_pacman", + "MOYZIK_FSR_pacman", + "MOYZOQ_ASR_pacman", + "MOYZOQ_FSR_pacman", + "MOYZUW_ASR_pacman", + "MOYZUW_FSR_pacman", + "MUCLOM_ASR_pacman", + "MUCLOM_FSR_pacman", + "MUDLIH_ASR_pacman", + "MUDLIH_FSR_pacman", + "MUDLON_FSR_pacman", + "MUDTAH_FSR_pacman", + "MUDTEL_FSR_pacman", + "MUGXIX_FSR_pacman", + "MUJWEW_ASR_pacman", + "MUJWEW_FSR_pacman", + "MUKQUG_FSR_pacman", + "MUKRAN_FSR_pacman", + "MULXOI_ASR_pacman", + "MULXOI_FSR_pacman", + "MUMLOX_ASR_pacman", + "MUMLOX_FSR_pacman", + "MUMPIV_ASR_pacman", + "MUMPIV_FSR_pacman", + "MUNDAC_FSR_pacman", + "MUNDEG_FSR_pacman", + "MUNDOQ_FSR_pacman", + "MUPBAD_ASR_pacman", + "MUPBAD_FSR_pacman", + "MUQMUJ_FSR_pacman", + "MUQSAU_FSR_pacman", + "MUSTAY_ion_pacman", + "MUTNAQ_ion_pacman", + "MUVROM_FSR_pacman", + "MUWQEB_FSR_pacman", + "MUWRON_FSR_pacman", + "MUWRUT_ASR_pacman", + "MUWRUT_FSR_pacman", + "MUZKAV_ion_pacman", + "MUZKEZ_ion_pacman", + "MUZWAH_ASR_pacman", + "MUZWAH_FSR_pacman", + "NABMUA01_FSR_pacman", + "NABMUA_FSR_pacman", + "NACXEX_ASR_pacman", + "NACXEX_FSR_pacman", + "NACXOH_ASR_pacman", + "NACXOH_FSR_pacman", + "NACXUN_ASR_pacman", + "NACXUN_FSR_pacman", + "NACYAU_FSR_pacman", + "NACZUP01_ASR_pacman", + "NACZUP01_FSR_pacman", + "NACZUP02_ASR_pacman", + "NACZUP02_FSR_pacman", + "NACZUP03_ASR_pacman", + "NACZUP03_FSR_pacman", + "NACZUP_ASR_pacman", + "NACZUP_FSR_pacman", + "NADFAC_ASR_pacman", + "NADFAC_FSR_pacman", + "NADKIO_ASR_pacman", + "NADKIO_FSR_pacman", + "NADNEM_ion_pacman", + "NADYUP_ASR_pacman", + "NADYUP_FSR_pacman", + "NADZID_FSR_pacman", + "NAFVUO_ASR_pacman", + "NAFVUO_FSR_pacman", + "NAFWAV_ASR_pacman", + "NAFWAV_FSR_pacman", + "NAFWEZ_ASR_pacman", + "NAFWEZ_FSR_pacman", + "NAGSAS_ASR_pacman", + "NAGSAS_FSR_pacman", + "NAHDIM_ion_pacman", + "NAHHIQ_FSR_pacman", + "NAHHOW_FSR_pacman", + "NALWOO_FSR_pacman", + "NAMDUD_FSR_pacman", + "NAMGAN_FSR_pacman", + "NAMRIF_FSR_pacman", + "NAPFOA01_ASR_pacman", + "NAPFOA01_FSR_pacman", + "NAPFOA_ASR_pacman", + "NAPFOA_FSR_pacman", + "NAPJIB_FSR_pacman", + "NAPJUN_ASR_pacman", + "NAPJUN_FSR_pacman", + "NAPSUV_ASR_pacman", + "NAPSUV_FSR_pacman", + "NAQYIR_ASR_pacman", + "NAQYIR_FSR_pacman", + "NARQEG_ion_pacman", + "NARQUW_ion_pacman", + "NARRAD_ion_pacman", + "NARREH_ion_pacman", + "NARSAE_ion_pacman", + "NASDIW_ASR_pacman", + "NASDIW_FSR_pacman", + "NASREH_FSR_pacman", + "NASROR_FSR_pacman", + "NATKIF_FSR_pacman", + "NAVJIG_ASR_pacman", + "NAVJIG_FSR_pacman", + "NAVJOM_ASR_pacman", + "NAVJOM_FSR_pacman", + "NAVNUW_ASR_pacman", + "NAVNUW_FSR_pacman", + "NAWDUN_FSR_pacman", + "NAWXER_FSR_pacman", + "NAXLEF_ASR_pacman", + "NAXLEF_FSR_pacman", + "NEBMOZ_FSR_pacman", + "NEBNOB_ASR_pacman", + "NEBNOB_FSR_pacman", + "NECTOH01_ion_pacman", + "NECTOH_ion_pacman", + "NEDTOH_ASR_pacman", + "NEDTOH_FSR_pacman", + "NEDTUN_ASR_pacman", + "NEDTUN_FSR_pacman", + "NEDVAV_ASR_pacman", + "NEDVAV_FSR_pacman", + "NEDVEZ_ASR_pacman", + "NEDVEZ_FSR_pacman", + "NEDVID_ASR_pacman", + "NEDVID_FSR_pacman", + "NEDVUP_FSR_pacman", + "NEDWEA_FSR_pacman", + "NEDWIE_FSR_pacman", + "NEFTUP_ion_pacman", + "NEGGOX_ASR_pacman", + "NEGGOX_FSR_pacman", + "NEHREA_ASR_pacman", + "NEHREA_FSR_pacman", + "NEJRUR_ASR_pacman", + "NEJRUR_FSR_pacman", + "NEJSAY_ASR_pacman", + "NEJSAY_FSR_pacman", + "NEJSEC_ASR_pacman", + "NEJSEC_FSR_pacman", + "NEJSOM_ASR_pacman", + "NEJSOM_FSR_pacman", + "NENHAQ_FSR_pacman", + "NENHEU_FSR_pacman", + "NENLIE_ASR_pacman", + "NENLIE_FSR_pacman", + "NEPBOD01_FSR_pacman", + "NEPBOD_FSR_pacman", + "NEPCAQ01_FSR_pacman", + "NEPCAQ02_FSR_pacman", + "NEPCAQ03_FSR_pacman", + "NEPCAQ04_FSR_pacman", + "NEPCAQ05_FSR_pacman", + "NEPCAQ_FSR_pacman", + "NEPDUL_FSR_pacman", + "NERSUA_ASR_pacman", + "NERSUA_FSR_pacman", + "NERTAH_FSR_pacman", + "NERVAJ_FSR_pacman", + "NERVEN_FSR_pacman", + "NESSUB_ASR_pacman", + "NESSUB_FSR_pacman", + "NESTAI_ASR_pacman", + "NESTAI_FSR_pacman", + "NESVEO_FSR_pacman", + "NESVOA_FSR_pacman", + "NETVAM_ASR_pacman", + "NETVAM_FSR_pacman", + "NEVDEA_FSR_pacman", + "NEVDIE_FSR_pacman", + "NEVDUQ_FSR_pacman", + "NEVFAY_FSR_pacman", + "NEVGIE_ASR_pacman", + "NEVGIE_FSR_pacman", + "NEVJOP_FSR_pacman", + "NEVKUX_FSR_pacman", + "NEVLAE_FSR_pacman", + "NEVQAH_FSR_pacman", + "NEVSUF01_FSR_pacman", + "NEVSUF02_FSR_pacman", + "NEVSUF03_FSR_pacman", + "NEVSUF04_FSR_pacman", + "NEVSUF05_FSR_pacman", + "NEVSUF06_FSR_pacman", + "NEVSUF07_FSR_pacman", + "NEVSUF08_FSR_pacman", + "NEVSUF09_FSR_pacman", + "NEVSUF10_FSR_pacman", + "NEVSUF11_FSR_pacman", + "NEVSUF12_FSR_pacman", + "NEVSUF_FSR_pacman", + "NEVTIU01_FSR_pacman", + "NEVTIU02_FSR_pacman", + "NEVTIU03_FSR_pacman", + "NEVTIU04_FSR_pacman", + "NEVTIU05_FSR_pacman", + "NEVTIU06_FSR_pacman", + "NEVTIU07_FSR_pacman", + "NEVTIU08_FSR_pacman", + "NEVTIU09_FSR_pacman", + "NEVTIU10_FSR_pacman", + "NEVTIU11_FSR_pacman", + "NEVTIU12_FSR_pacman", + "NEVTIU_FSR_pacman", + "NEVWOD_FSR_pacman", + "NEWQIT_ASR_pacman", + "NEWQIT_FSR_pacman", + "NEXNEN_FSR_pacman", + "NEXXIZ_FSR_pacman", + "NEYTAQ_ASR_pacman", + "NEYTAQ_FSR_pacman", + "NEYTEU_ASR_pacman", + "NEYTEU_FSR_pacman", + "NEYTIY_ASR_pacman", + "NEYTIY_FSR_pacman", + "NEYXOI_FSR_pacman", + "NEZQOC_ASR_pacman", + "NEZQOC_FSR_pacman", + "NEZQUI_ASR_pacman", + "NEZQUI_FSR_pacman", + "NEZRAP_ASR_pacman", + "NEZRAP_FSR_pacman", + "NHBZZN10_FSR_pacman", + "NIBBOR_ASR_pacman", + "NIBBOR_FSR_pacman", + "NIBHOW_FSR_pacman", + "NIBJAK_FSR_pacman", + "NIBKOA_ASR_pacman", + "NIBKOA_FSR_pacman", + "NIBKUG_ASR_pacman", + "NIBKUG_FSR_pacman", + "NIBLAN_ASR_pacman", + "NIBLAN_FSR_pacman", + "NIBLER_ASR_pacman", + "NIBLER_FSR_pacman", + "NIBLIV_ASR_pacman", + "NIBLIV_FSR_pacman", + "NIBLOB_ASR_pacman", + "NIBLOB_FSR_pacman", + "NIBLUH_ASR_pacman", + "NIBLUH_FSR_pacman", + "NICCAE_ion_pacman", + "NICJOA_ASR_pacman", + "NICJOA_FSR_pacman", + "NICJUG_FSR_pacman", + "NIFXEI01_ASR_pacman", + "NIFXEI01_FSR_pacman", + "NIGBOW_ASR_pacman", + "NIGBOW_FSR_pacman", + "NIGDEO_FSR_pacman", + "NIGDIS_FSR_pacman", + "NIGMIA_ASR_pacman", + "NIGMIA_FSR_pacman", + "NIGMUP_ASR_pacman", + "NIGMUP_FSR_pacman", + "NIGNUO_FSR_pacman", + "NIHSIJ_ASR_pacman", + "NIHSIJ_FSR_pacman", + "NIHWIN_ASR_pacman", + "NIHWIN_FSR_pacman", + "NIJKID_ASR_pacman", + "NIJKID_FSR_pacman", + "NIJZOV_FSR_pacman", + "NIKFUM_ASR_pacman", + "NIKFUM_FSR_pacman", + "NIKJIB_FSR_pacman", + "NIKJOH_FSR_pacman", + "NIKKAU_FSR_pacman", + "NILFEW_FSR_pacman", + "NILSUA_FSR_pacman", + "NILWAK_FSR_pacman", + "NIMPEG01_FSR_pacman", + "NIMPEG_FSR_pacman", + "NIMPOQ_FSR_pacman", + "NIMQAD_FSR_pacman", + "NIMQEH_FSR_pacman", + "NIMRIN_FSR_pacman", + "NIMROT_FSR_pacman", + "NIMXIS_FSR_pacman", + "NINGEA_FSR_pacman", + "NINGIE_FSR_pacman", + "NINVAI_FSR_pacman", + "NIQNOT_ASR_pacman", + "NIQNOT_FSR_pacman", + "NIQNUZ_FSR_pacman", + "NIQPAH_FSR_pacman", + "NIQPEL_ASR_pacman", + "NIQPEL_FSR_pacman", + "NIRGAY_FSR_pacman", + "NIRRUE_ASR_pacman", + "NIRRUE_FSR_pacman", + "NISDIG01_FSR_pacman", + "NISDIG_FSR_pacman", + "NISDUS_FSR_pacman", + "NISFAA_FSR_pacman", + "NISFEE_FSR_pacman", + "NISFII_ASR_pacman", + "NISFII_FSR_pacman", + "NISFOO_FSR_pacman", + "NISFUU_ASR_pacman", + "NISFUU_FSR_pacman", + "NISGAB_FSR_pacman", + "NISGEF_ASR_pacman", + "NISGEF_FSR_pacman", + "NISKAE_ion_pacman", + "NISXAR_FSR_pacman", + "NIWYAV_FSR_pacman", + "NIWYEZ_FSR_pacman", + "NIWYID_ion_pacman", + "NIYZOM_ASR_pacman", + "NIYZOM_FSR_pacman", + "NIZNOC_FSR_pacman", + "NIZNUI_FSR_pacman", + "NIZPAQ_FSR_pacman", + "NOBWEI_FSR_pacman", + "NOBWUY_FSR_pacman", + "NODKIB_ion_pacman", + "NODTEH_FSR_pacman", + "NODTIL_FSR_pacman", + "NODTOR_FSR_pacman", + "NODWEL_ASR_pacman", + "NODWEL_FSR_pacman", + "NOFDUI_ion_pacman", + "NOHCIZ_FSR_pacman", + "NOJMOP_ASR_pacman", + "NOJMOP_FSR_pacman", + "NOKLIJ_FSR_pacman", + "NONLAG_ASR_pacman", + "NONLAG_FSR_pacman", + "NOPJOT_FSR_pacman", + "NORBUT_FSR_pacman", + "NORGOS_FSR_pacman", + "NOSTIB_FSR_pacman", + "NOWYEG01_ion_pacman", + "NOXMAQ_ASR_pacman", + "NOXMAQ_FSR_pacman", + "NOXTUS_ASR_pacman", + "NOXTUS_FSR_pacman", + "NUBBAP_FSR_pacman", + "NUBPIL_FSR_pacman", + "NUCPIM_FSR_pacman", + "NUCPOS_ion_pacman", + "NUDLAA_ASR_pacman", + "NUDLAA_FSR_pacman", + "NUDLAB_FSR_pacman", + "NUDLEF_FSR_pacman", + "NUFBEX_FSR_pacman", + "NUFBUN_FSR_pacman", + "NUGSUG_ASR_pacman", + "NUGSUG_FSR_pacman", + "NUGTER_ASR_pacman", + "NUGTER_FSR_pacman", + "NUJGEG_ASR_pacman", + "NUJGEG_FSR_pacman", + "NUJXEV_ion_pacman", + "NUPKAN_ASR_pacman", + "NUPKAN_FSR_pacman", + "NUQGEO_ASR_pacman", + "NUQGEO_FSR_pacman", + "NUQGIS_ion_pacman", + "NUSVEE_ASR_pacman", + "NUSVEE_FSR_pacman", + "NUSXAC_ASR_pacman", + "NUSXAC_FSR_pacman", + "NUSXEG_ASR_pacman", + "NUSXEG_FSR_pacman", + "NUTQAV_FSR_pacman", + "NUTQEZ_FSR_pacman", + "NUTYOS_ASR_pacman", + "NUTYOS_FSR_pacman", + "NUVWIL_FSR_pacman", + "NUVXUZ_FSR_pacman", + "NUVYAG_ASR_pacman", + "NUVYAG_FSR_pacman", + "NUVYEK_ASR_pacman", + "NUVYEK_FSR_pacman", + "NUVYIO_ASR_pacman", + "NUVYIO_FSR_pacman", + "NUYHOH_FSR_pacman", + "NUYHUN_ASR_pacman", + "NUYHUN_FSR_pacman", + "NUYNAY_FSR_pacman", + "NUZFAR_ASR_pacman", + "NUZFAR_FSR_pacman", + "NUZNOO_ASR_pacman", + "NUZNOO_FSR_pacman", + "OBATUJ_ASR_pacman", + "OBATUJ_FSR_pacman", + "OBAYID_ASR_pacman", + "OBAYID_FSR_pacman", + "OBEROG_ASR_pacman", + "OBEROG_FSR_pacman", + "OBERUM_ASR_pacman", + "OBERUM_FSR_pacman", + "OBESAT_ASR_pacman", + "OBESAT_FSR_pacman", + "OBIBEJ_ion_pacman", + "OBOHOG_ion_pacman", + "OBUREL_FSR_pacman", + "OCEGUB01_ASR_pacman", + "OCEGUB01_FSR_pacman", + "OCEGUB_ASR_pacman", + "OCEGUB_FSR_pacman", + "OCILIY_FSR_pacman", + "OCILOE_ASR_pacman", + "OCILOE_FSR_pacman", + "OCILUK_ASR_pacman", + "OCILUK_FSR_pacman", + "OCIYUW_ion_pacman", + "OCUNAC_FSR_pacman", + "OCUTAI_ion_pacman", + "ODAHIO_ASR_pacman", + "ODAHIO_FSR_pacman", + "ODEZAB_FSR_pacman", + "ODIJOE_FSR_pacman", + "ODIXEG_FSR_pacman", + "ODIXIK_FSR_pacman", + "ODOCOD_FSR_pacman", + "ODODES_ASR_pacman", + "ODODES_FSR_pacman", + "ODODUI_FSR_pacman", + "ODUDOJ_ASR_pacman", + "ODUDOJ_FSR_pacman", + "OFAVUO_ASR_pacman", + "OFAVUO_FSR_pacman", + "OFAWAV_FSR_pacman", + "OFAWEZ_FSR_pacman", + "OFECIP_ASR_pacman", + "OFECIP_FSR_pacman", + "OFEQOG_ASR_pacman", + "OFEQOG_FSR_pacman", + "OFEREX_ASR_pacman", + "OFEREX_FSR_pacman", + "OFERUN02_ASR_pacman", + "OFERUN02_FSR_pacman", + "OFERUN06_ASR_pacman", + "OFERUN06_FSR_pacman", + "OFERUN09_ASR_pacman", + "OFERUN09_FSR_pacman", + "OFERUN10_ASR_pacman", + "OFERUN10_FSR_pacman", + "OFERUN11_ASR_pacman", + "OFERUN11_FSR_pacman", + "OFIFES_FSR_pacman", + "OFIFIV_ASR_pacman", + "OFIFIV_FSR_pacman", + "OFIJEW_FSR_pacman", + "OFOCUI_FSR_pacman", + "OFOMOP_FSR_pacman", + "OFOVOY_ASR_pacman", + "OFOVOY_FSR_pacman", + "OGAYED_FSR_pacman", + "OGAYIH_FSR_pacman", + "OGAYON_FSR_pacman", + "OGAYUT_FSR_pacman", + "OGEBAF01_FSR_pacman", + "OGECOU_FSR_pacman", + "OGOJAX_FSR_pacman", + "OGULUY_ASR_pacman", + "OGULUY_FSR_pacman", + "OGURAK_FSR_pacman", + "OHAFUA_ASR_pacman", + "OHAFUA_FSR_pacman", + "OHAGEL_ASR_pacman", + "OHAGEL_FSR_pacman", + "OHAGIP_ASR_pacman", + "OHAGIP_FSR_pacman", + "OHAGOV01_ASR_pacman", + "OHAGOV01_FSR_pacman", + "OHAGOV_ASR_pacman", + "OHAGOV_FSR_pacman", + "OHAQAR_FSR_pacman", + "OHATEY_ASR_pacman", + "OHATEY_FSR_pacman", + "OHEMIX_ion_pacman", + "OHEQUP02_ASR_pacman", + "OHEQUP02_FSR_pacman", + "OHEQUP03_ASR_pacman", + "OHEQUP03_FSR_pacman", + "OHEQUP_ASR_pacman", + "OHEQUP_FSR_pacman", + "OHUKIM_ASR_pacman", + "OHUKIM_FSR_pacman", + "OHUMEL_FSR_pacman", + "OJAZOP_FSR_pacman", + "OJIDAN_FSR_pacman", + "OJOBAS_ASR_pacman", + "OJOBAS_FSR_pacman", + "OJORUC_FSR_pacman", + "OJOSEN_FSR_pacman", + "OJOSIR_FSR_pacman", + "OJUPEQ_FSR_pacman", + "OJUPIU_FSR_pacman", + "OKABAE_FSR_pacman", + "OKABEI_FSR_pacman", + "OKAYAD_FSR_pacman", + "OKERAY_ASR_pacman", + "OKERAY_FSR_pacman", + "OKICET_FSR_pacman", + "OKICIX_FSR_pacman", + "OKICOD_FSR_pacman", + "OKIDIY_FSR_pacman", + "OKILUR_ion_pacman", + "OKIZIT_ASR_pacman", + "OKIZIT_FSR_pacman", + "OKUJOV_ASR_pacman", + "OKUJOV_FSR_pacman", + "OKUKEM_ASR_pacman", + "OKUKEM_FSR_pacman", + "OLANIA_FSR_pacman", + "OLEKOG_ASR_pacman", + "OLEKOG_FSR_pacman", + "OLICIX_FSR_pacman", + "OLODEA_ASR_pacman", + "OLODEA_FSR_pacman", + "OLOGEC_FSR_pacman", + "OLOPUC_FSR_pacman", + "OLOYOF_FSR_pacman", + "OMABEL_ASR_pacman", + "OMABEL_FSR_pacman", + "OMEHOF_ion_pacman", + "OMEHUL_ion_pacman", + "OMEJAT_ion_pacman", + "OMEJEX_ion_pacman", + "OMEYEN01_ASR_pacman", + "OMEYEN01_FSR_pacman", + "OMIMEE_ion_pacman", + "OMIPEH_FSR_pacman", + "OMITUB_FSR_pacman", + "OMOVUJ_ASR_pacman", + "OMOVUJ_FSR_pacman", + "OMOWAQ_ASR_pacman", + "OMOWAQ_FSR_pacman", + "OMOWEU_ASR_pacman", + "OMOWEU_FSR_pacman", + "OMUSAS_FSR_pacman", + "OMUZAA_ASR_pacman", + "OMUZAA_FSR_pacman", + "ONEYIQ_ASR_pacman", + "ONEYIQ_FSR_pacman", + "ONEYOW_FSR_pacman", + "ONIXOZ_ASR_pacman", + "ONIXOZ_FSR_pacman", + "ONUCIL_ASR_pacman", + "ONUCIL_FSR_pacman", + "ONUJUE_FSR_pacman", + "OPAHIY_FSR_pacman", + "OPAWOT_ASR_pacman", + "OPAWOT_FSR_pacman", + "OPIFUQ_FSR_pacman", + "OPOKEM_ion_pacman", + "OPUMEU_ASR_pacman", + "OPUMEU_FSR_pacman", + "OPUNAR_ASR_pacman", + "OPUNAR_FSR_pacman", + "OPUNEV_ASR_pacman", + "OPUNEV_FSR_pacman", + "OPURIB_ASR_pacman", + "OPURIB_FSR_pacman", + "OQEROS_FSR_pacman", + "OQERUY_ASR_pacman", + "OQERUY_FSR_pacman", + "OQESAF_FSR_pacman", + "OQESEJ_FSR_pacman", + "OQESEL_ASR_pacman", + "OQESEL_FSR_pacman", + "OQIZUL_FSR_pacman", + "OQOCAA_ASR_pacman", + "OQOCAA_FSR_pacman", + "OQUFAJ01_FSR_pacman", + "OQUFAJ02_FSR_pacman", + "OQUFAJ03_FSR_pacman", + "OQUFAJ04_FSR_pacman", + "OQUFAJ_FSR_pacman", + "OQUFIR_FSR_pacman", + "OQUFOX_FSR_pacman", + "OQUFUD_FSR_pacman", + "OQUGAK_FSR_pacman", + "OQUGUE_FSR_pacman", + "OQUWUU_FSR_pacman", + "ORAGOF_FSR_pacman", + "ORAWAH_FSR_pacman", + "OREDUM_ASR_pacman", + "OREDUM_FSR_pacman", + "OREFIC_ASR_pacman", + "OREFIC_FSR_pacman", + "OREZUI_FSR_pacman", + "OSOKUF_FSR_pacman", + "OSOMUH_FSR_pacman", + "OSOTIB_FSR_pacman", + "OSOYED_FSR_pacman", + "OSOYIH_FSR_pacman", + "OSOYON_FSR_pacman", + "OSUPAV_ASR_pacman", + "OSUPAV_FSR_pacman", + "OSUPEZ_ASR_pacman", + "OSUPEZ_FSR_pacman", + "OSUPID_FSR_pacman", + "OTALUS_ASR_pacman", + "OTALUS_FSR_pacman", + "OTAZUG_ASR_pacman", + "OTAZUG_FSR_pacman", + "OTEBAS_ASR_pacman", + "OTEBAS_FSR_pacman", + "OTEBEW_ASR_pacman", + "OTEBEW_FSR_pacman", + "OTEBIA_ASR_pacman", + "OTEBIA_FSR_pacman", + "OTEBOG_ASR_pacman", + "OTEBOG_FSR_pacman", + "OTECAT_FSR_pacman", + "OTECIB_ASR_pacman", + "OTECIB_FSR_pacman", + "OTECOH_ASR_pacman", + "OTECOH_FSR_pacman", + "OTEDAU_ASR_pacman", + "OTEDAU_FSR_pacman", + "OTEDIC_ASR_pacman", + "OTEDIC_FSR_pacman", + "OTEFAW_ASR_pacman", + "OTEFAW_FSR_pacman", + "OTEFEA_ASR_pacman", + "OTEFEA_FSR_pacman", + "OTEFIE_ASR_pacman", + "OTEFIE_FSR_pacman", + "OTIHOQ_FSR_pacman", + "OTOYUT_ASR_pacman", + "OTOYUT_FSR_pacman", + "OTOZAA_ASR_pacman", + "OTOZAA_FSR_pacman", + "OTOZEE_ASR_pacman", + "OTOZEE_FSR_pacman", + "OTOZII_ASR_pacman", + "OTOZII_FSR_pacman", + "OTUDEO_FSR_pacman", + "OTUDIS_FSR_pacman", + "OVEDAW_FSR_pacman", + "OVEDID_ASR_pacman", + "OVEDID_FSR_pacman", + "OVEDUP_ASR_pacman", + "OVEDUP_FSR_pacman", + "OVIHOR03_ASR_pacman", + "OVIHOR03_FSR_pacman", + "OVOKOB_ASR_pacman", + "OVOKOB_FSR_pacman", + "OWAVIS_FSR_pacman", + "OWIFAD_ASR_pacman", + "OWIFAD_FSR_pacman", + "OWILAJ_FSR_pacman", + "OWITEU_ASR_pacman", + "OWITEU_FSR_pacman", + "OWIYUP_FSR_pacman", + "OWIZAW_FSR_pacman", + "OWOQIB_ASR_pacman", + "OWOQIB_FSR_pacman", + "OWOQOH_ASR_pacman", + "OWOQOH_FSR_pacman", + "OWUCER03_ASR_pacman", + "OWUCER03_FSR_pacman", + "OWUHEV_ASR_pacman", + "OWUHEV_FSR_pacman", + "OWUWOU_FSR_pacman", + "OWUWUA_FSR_pacman", + "OXALUV_FSR_pacman", + "OXANUX_ion_pacman", + "OXIBEF_FSR_pacman", + "OXIBIJ_FSR_pacman", + "OXOCEM_FSR_pacman", + "OXOCIQ_FSR_pacman", + "OXOCOW_FSR_pacman", + "OXOCUC_FSR_pacman", + "OXODAJ_FSR_pacman", + "OXODEN_FSR_pacman", + "OXODIR_FSR_pacman", + "OXOLAP_FSR_pacman", + "OXOLET_ASR_pacman", + "OXOLET_FSR_pacman", + "OXOZUY_FSR_pacman", + "OYADOK_FSR_pacman", + "OYAJAB02_ASR_pacman", + "OYAJAB02_FSR_pacman", + "OYAJEF02_ASR_pacman", + "OYAJEF02_FSR_pacman", + "OYAJIJ02_ASR_pacman", + "OYAJIJ02_FSR_pacman", + "OYAJOP02_ASR_pacman", + "OYAJOP02_FSR_pacman", + "OYAJUV02_ASR_pacman", + "OYAJUV02_FSR_pacman", + "OYAKAC02_ASR_pacman", + "OYAKAC02_FSR_pacman", + "OYAXAQ_ASR_pacman", + "OYAXAQ_FSR_pacman", + "OYAXIY_ASR_pacman", + "OYAXIY_FSR_pacman", + "OYERER_FSR_pacman", + "OYERUH_FSR_pacman", + "OYEWEW_FSR_pacman", + "OYIVEY_FSR_pacman", + "OYIXIE_ASR_pacman", + "OYIXIE_FSR_pacman", + "OYODAI01_ASR_pacman", + "OYODAI01_FSR_pacman", + "OYODEM_ASR_pacman", + "OYODEM_FSR_pacman", + "OYODIQ_ASR_pacman", + "OYODIQ_FSR_pacman", + "OYOVOP_FSR_pacman", + "OYOXAE_FSR_pacman", + "OYUVOW_ASR_pacman", + "OYUVOW_FSR_pacman", + "OZASOZ_ASR_pacman", + "OZASOZ_FSR_pacman", + "OZASUF_ASR_pacman", + "OZASUF_FSR_pacman", + "OZICAE_FSR_pacman", + "PADKIP26_ion_pacman", + "PADKIP27_ion_pacman", + "PADKIP28_ion_pacman", + "PADKIP29_ion_pacman", + "PADKIP30_ion_pacman", + "PAFPUK_ASR_pacman", + "PAFPUK_FSR_pacman", + "PAFWAY_FSR_pacman", + "PAFXUS_ASR_pacman", + "PAFXUS_FSR_pacman", + "PAFYAA_FSR_pacman", + "PAGRUO_ion_pacman", + "PAGSAV_ion_pacman", + "PALTAB_ASR_pacman", + "PALTAB_FSR_pacman", + "PALTIH_FSR_pacman", + "PALTON_FSR_pacman", + "PALTUT_ASR_pacman", + "PALTUT_FSR_pacman", + "PAMHIW_ASR_pacman", + "PAMHIW_FSR_pacman", + "PANYEK_ASR_pacman", + "PANYEK_FSR_pacman", + "PAPVAF_FSR_pacman", + "PAPZOZ_ASR_pacman", + "PAPZOZ_FSR_pacman", + "PAQHOI_ASR_pacman", + "PAQHOI_FSR_pacman", + "PAQHUO_ASR_pacman", + "PAQHUO_FSR_pacman", + "PAQJAW_ASR_pacman", + "PAQJAW_FSR_pacman", + "PAQMAY_FSR_pacman", + "PAQTIM01_ASR_pacman", + "PAQTIM01_FSR_pacman", + "PAQTOS01_ASR_pacman", + "PAQTOS01_FSR_pacman", + "PAQVEK_ASR_pacman", + "PAQVEK_FSR_pacman", + "PAQVIO_ASR_pacman", + "PAQVIO_FSR_pacman", + "PAQVOU_ion_pacman", + "PARSAF_FSR_pacman", + "PARSEJ_FSR_pacman", + "PARWAJ_ASR_pacman", + "PARWAJ_FSR_pacman", + "PASMOO_ASR_pacman", + "PASMOO_FSR_pacman", + "PASMUU_FSR_pacman", + "PAYLAG_FSR_pacman", + "PAZDOM_ASR_pacman", + "PAZDOM_FSR_pacman", + "PAZDUS_ASR_pacman", + "PAZDUS_FSR_pacman", + "PEFRID01_FSR_pacman", + "PEFRID_FSR_pacman", + "PEFSUQ_FSR_pacman", + "PEGKIY_ASR_pacman", + "PEGKIY_FSR_pacman", + "PEGKUK_ASR_pacman", + "PEGKUK_FSR_pacman", + "PEHQID_FSR_pacman", + "PEJPIF_ASR_pacman", + "PEJPIF_FSR_pacman", + "PEJRON_ASR_pacman", + "PEJRON_FSR_pacman", + "PELRIJ_FSR_pacman", + "PEMGEV_ion_pacman", + "PEMGIZ_ion_pacman", + "PEMREG_FSR_pacman", + "PENDIY_FSR_pacman", + "PENNAZ_FSR_pacman", + "PENNIH_ASR_pacman", + "PENNIH_FSR_pacman", + "PENYOX_FSR_pacman", + "PEPFAT_FSR_pacman", + "PEQTEM_ASR_pacman", + "PEQTEM_FSR_pacman", + "PEQTOX_FSR_pacman", + "PEQVAL_ASR_pacman", + "PEQVAL_FSR_pacman", + "PESNEK_FSR_pacman", + "PESNIO_FSR_pacman", + "PESTUD_ASR_pacman", + "PESTUD_FSR_pacman", + "PETWES_ASR_pacman", + "PETWES_FSR_pacman", + "PETWIW_ASR_pacman", + "PETWIW_FSR_pacman", + "PETXAP_FSR_pacman", + "PEVPUD_ASR_pacman", + "PEVPUD_FSR_pacman", + "PEVQAK_ASR_pacman", + "PEVQAK_FSR_pacman", + "PEWLUA_FSR_pacman", + "PEXGUX_FSR_pacman", + "PEXMOY_FSR_pacman", + "PEXMUE_FSR_pacman", + "PEYPAM_FSR_pacman", + "PIBFEO_FSR_pacman", + "PIBNUK01_FSR_pacman", + "PIBNUK_FSR_pacman", + "PIBPEW01_ASR_pacman", + "PIBPEW01_FSR_pacman", + "PIBPEW_ASR_pacman", + "PIBPEW_FSR_pacman", + "PIBPIA_FSR_pacman", + "PIBYAD_FSR_pacman", + "PIBZUY_ASR_pacman", + "PIBZUY_FSR_pacman", + "PICDAJ_FSR_pacman", + "PICZAE_ASR_pacman", + "PICZAE_FSR_pacman", + "PIDNAT_ASR_pacman", + "PIDNAT_FSR_pacman", + "PIDQAX_FSR_pacman", + "PIDRAY_FSR_pacman", + "PIFYOW_FSR_pacman", + "PIFYUC_FSR_pacman", + "PIGKEZ_ion_pacman", + "PIGXIN01_ASR_pacman", + "PIGXIN01_FSR_pacman", + "PIJPIL_ASR_pacman", + "PIJPIL_FSR_pacman", + "PIKWAK_ASR_pacman", + "PIKWAK_FSR_pacman", + "PIKWUE_ASR_pacman", + "PIKWUE_FSR_pacman", + "PIKYAM_FSR_pacman", + "PILJAX_ASR_pacman", + "PILJAX_FSR_pacman", + "PILPOS_FSR_pacman", + "PIMBIW_ASR_pacman", + "PIMBIW_FSR_pacman", + "PIMJUS_FSR_pacman", + "PIMLIK_ASR_pacman", + "PIMLIK_FSR_pacman", + "PIMMAD_ASR_pacman", + "PIMMAD_FSR_pacman", + "PIPXAQ_ASR_pacman", + "PIPXAQ_FSR_pacman", + "PIQPUC_FSR_pacman", + "PIRQOZ_FSR_pacman", + "PITPIT_FSR_pacman", + "PIVBEC_FSR_pacman", + "PIWSEV_FSR_pacman", + "PIXCOR_ASR_pacman", + "PIXCOR_FSR_pacman", + "PIXCUX_FSR_pacman", + "PIXDIM_FSR_pacman", + "PIYDOU_FSR_pacman", + "PIYZAZ_ASR_pacman", + "PIYZAZ_FSR_pacman", + "PIYZED01_ASR_pacman", + "PIYZED01_FSR_pacman", + "PIYZED02_ASR_pacman", + "PIYZED02_FSR_pacman", + "PIYZED03_ASR_pacman", + "PIYZED03_FSR_pacman", + "PIYZED_ASR_pacman", + "PIYZED_FSR_pacman", + "PIZJAJ_ASR_pacman", + "PIZJAJ_FSR_pacman", + "PIZJEN_ASR_pacman", + "PIZJEN_FSR_pacman", + "PIZYUV_ASR_pacman", + "PIZYUV_FSR_pacman", + "POBGAQ01_ASR_pacman", + "POBGAQ01_FSR_pacman", + "POBGAQ02_ASR_pacman", + "POBGAQ02_FSR_pacman", + "POBGAQ_ASR_pacman", + "POBGAQ_FSR_pacman", + "POBGOE01_ASR_pacman", + "POBGOE01_FSR_pacman", + "POBGOE_ASR_pacman", + "POBGOE_FSR_pacman", + "POBVIN_FSR_pacman", + "POCCOC_FSR_pacman", + "POCCUI_FSR_pacman", + "PODKOK_FSR_pacman", + "PODKUQ_FSR_pacman", + "POFHAV_ASR_pacman", + "POFHAV_FSR_pacman", + "POHCOG01_ASR_pacman", + "POHCOG01_FSR_pacman", + "POHCOG02_ASR_pacman", + "POHCOG02_FSR_pacman", + "POHWIU_FSR_pacman", + "POKXIX_ASR_pacman", + "POKXIX_FSR_pacman", + "POLDOK_ion_pacman", + "POLDUQ_ion_pacman", + "POMDED_FSR_pacman", + "POMMAH_FSR_pacman", + "POMXIA_ASR_pacman", + "POMXIA_FSR_pacman", + "PONRES_FSR_pacman", + "POPNUG_FSR_pacman", + "POQMAM_ASR_pacman", + "POQMAM_FSR_pacman", + "PORHEM_ASR_pacman", + "PORHEM_FSR_pacman", + "PORHIQ_ASR_pacman", + "PORHIQ_FSR_pacman", + "PORHOW_ASR_pacman", + "PORHOW_FSR_pacman", + "PORHUC_ASR_pacman", + "PORHUC_FSR_pacman", + "PORREW_FSR_pacman", + "PORWAV_ASR_pacman", + "PORWAV_FSR_pacman", + "POTYIJ_FSR_pacman", + "POWNOG_ASR_pacman", + "POWNOG_FSR_pacman", + "POWPAU_ASR_pacman", + "POWPAU_FSR_pacman", + "POXBAH_ASR_pacman", + "POXBAH_FSR_pacman", + "POXHER_ASR_pacman", + "POXHER_FSR_pacman", + "POXZEK01_FSR_pacman", + "POXZEK_FSR_pacman", + "POXZOU_FSR_pacman", + "POXZUA_FSR_pacman", + "POYBAJ_FSR_pacman", + "POZHUI_FSR_pacman", + "POZKUL_ASR_pacman", + "POZKUL_FSR_pacman", + "PUBROU_ASR_pacman", + "PUBROU_FSR_pacman", + "PUBRUA_FSR_pacman", + "PUBSAH_FSR_pacman", + "PUBSEL_FSR_pacman", + "PUBSIP_FSR_pacman", + "PUBSOV_FSR_pacman", + "PUCQUA_ASR_pacman", + "PUCQUA_FSR_pacman", + "PUDTOY_ASR_pacman", + "PUDTOY_FSR_pacman", + "PUFSEQ_ion_pacman", + "PUFTUH_ASR_pacman", + "PUFTUH_FSR_pacman", + "PUGGOP_ASR_pacman", + "PUGGOP_FSR_pacman", + "PUGSOB_ion_pacman", + "PUHKUB_FSR_pacman", + "PUHLAI_ASR_pacman", + "PUHLAI_FSR_pacman", + "PUKGEK_FSR_pacman", + "PUKGIO_FSR_pacman", + "PUKGOU_FSR_pacman", + "PUKYEC_ASR_pacman", + "PUKYEC_FSR_pacman", + "PUMGIP01_FSR_pacman", + "PUMGIP_FSR_pacman", + "PUMYUU_ASR_pacman", + "PUMYUU_FSR_pacman", + "PUPJER_FSR_pacman", + "PUQPUP_ASR_pacman", + "PUQPUP_FSR_pacman", + "PURJIW_FSR_pacman", + "PURNIB_FSR_pacman", + "PURQUP_ASR_pacman", + "PURQUP_FSR_pacman", + "PURRUR_ASR_pacman", + "PURRUR_FSR_pacman", + "PURSAY_ASR_pacman", + "PURSAY_FSR_pacman", + "PURSEC_ASR_pacman", + "PURSEC_FSR_pacman", + "PURSIG_ASR_pacman", + "PURSIG_FSR_pacman", + "PUSJUK_FSR_pacman", + "PUTYEI_ion_pacman", + "PUVFIX01_ASR_pacman", + "PUVFIX01_FSR_pacman", + "PUVFIX_ASR_pacman", + "PUVFIX_FSR_pacman", + "PUVGEU_ASR_pacman", + "PUVGEU_FSR_pacman", + "PUVGIY_ASR_pacman", + "PUVGIY_FSR_pacman", + "PUVGOE_ASR_pacman", + "PUVGOE_FSR_pacman", + "PUVGUK_ASR_pacman", + "PUVGUK_FSR_pacman", + "PUVHAR_ASR_pacman", + "PUVHAR_FSR_pacman", + "PUVREF_ion_pacman", + "PUYTAG_ASR_pacman", + "PUYTAG_FSR_pacman", + "PUZLOM_ASR_pacman", + "PUZLOM_FSR_pacman", + "PUZTOV_FSR_pacman", + "PUZXAM_ASR_pacman", + "PUZXAM_FSR_pacman", + "PUZXEQ_ASR_pacman", + "PUZXEQ_FSR_pacman", + "PUZXIU_FSR_pacman", + "PUZXOA_ASR_pacman", + "PUZXOA_FSR_pacman", + "QABXUQ_FSR_pacman", + "QADBIK01_ASR_pacman", + "QADBIK01_FSR_pacman", + "QADBIK_ASR_pacman", + "QADBIK_FSR_pacman", + "QAGKOB_ASR_pacman", + "QAGKOB_FSR_pacman", + "QAGQEW_FSR_pacman", + "QAHDIO_ASR_pacman", + "QAHDIO_FSR_pacman", + "QAHDOU_ASR_pacman", + "QAHDOU_FSR_pacman", + "QAHFAI_ASR_pacman", + "QAHFAI_FSR_pacman", + "QAJJOB_ion_pacman", + "QAJJOD01_ASR_pacman", + "QAJJOD01_FSR_pacman", + "QAJJUH_ion_pacman", + "QAKQEB_ASR_pacman", + "QAKQEB_FSR_pacman", + "QALHIX_FSR_pacman", + "QALNOK_ASR_pacman", + "QALNOK_FSR_pacman", + "QALTIJ_ASR_pacman", + "QALTIJ_FSR_pacman", + "QAMHAQ_ASR_pacman", + "QAMHAQ_FSR_pacman", + "QAMLAU_ASR_pacman", + "QAMLAU_FSR_pacman", + "QAMLEY_ASR_pacman", + "QAMLEY_FSR_pacman", + "QAPLIG_ASR_pacman", + "QAPLIG_FSR_pacman", + "QAPYOY_ion_pacman", + "QAQKEB_ASR_pacman", + "QAQKEB_FSR_pacman", + "QAQMON_FSR_pacman", + "QAQNOO01_ASR_pacman", + "QAQNOO01_FSR_pacman", + "QATPUX01_ASR_pacman", + "QATPUX01_FSR_pacman", + "QAXHAA_ASR_pacman", + "QAXHAA_FSR_pacman", + "QEBGEL_ASR_pacman", + "QEBGEL_FSR_pacman", + "QEBKUF_ASR_pacman", + "QEBKUF_FSR_pacman", + "QEBMAO_ASR_pacman", + "QEBMAO_FSR_pacman", + "QECHOY_FSR_pacman", + "QEFLIA_FSR_pacman", + "QEGNOH_ASR_pacman", + "QEGNOH_FSR_pacman", + "QEJLID_ASR_pacman", + "QEJLID_FSR_pacman", + "QEPQIN_ASR_pacman", + "QEPQIN_FSR_pacman", + "QEPQIO_FSR_pacman", + "QEPQOT_ASR_pacman", + "QEPQOT_FSR_pacman", + "QEPQOU_FSR_pacman", + "QEPZUH_FSR_pacman", + "QEQXUI02_FSR_pacman", + "QEQXUI03_FSR_pacman", + "QEQXUI04_FSR_pacman", + "QEQXUI07_FSR_pacman", + "QEQYOD_FSR_pacman", + "QEQZOE_FSR_pacman", + "QEVPAL_FSR_pacman", + "QEZXUR_ASR_pacman", + "QEZXUR_FSR_pacman", + "QEZYAY_ASR_pacman", + "QEZYAY_FSR_pacman", + "QEZYEC_ASR_pacman", + "QEZYEC_FSR_pacman", + "QEZZED_FSR_pacman", + "QICFUH_FSR_pacman", + "QICNID_ASR_pacman", + "QICNID_FSR_pacman", + "QIDXAG_ion_pacman", + "QIFLIC_FSR_pacman", + "QIFMAW_FSR_pacman", + "QIFMEA_FSR_pacman", + "QIFMIE_FSR_pacman", + "QIJZOB_ASR_pacman", + "QIJZOB_FSR_pacman", + "QIKTUD_FSR_pacman", + "QILBUK_FSR_pacman", + "QILKOP_FSR_pacman", + "QIMFEA_ASR_pacman", + "QIMFEA_FSR_pacman", + "QIMNIL_ASR_pacman", + "QIMNIL_FSR_pacman", + "QIPROY_FSR_pacman", + "QIPVUK_ion_pacman", + "QIPWEV_ion_pacman", + "QIQFOP_ASR_pacman", + "QIQFOP_FSR_pacman", + "QIQMAH_ASR_pacman", + "QIQMAH_FSR_pacman", + "QIQZIB_FSR_pacman", + "QIVLUE_ASR_pacman", + "QIVLUE_FSR_pacman", + "QIWCOQ_FSR_pacman", + "QIWFIN01_ASR_pacman", + "QIWFIN01_FSR_pacman", + "QIWFIN02_ASR_pacman", + "QIWFIN02_FSR_pacman", + "QIWSOH_ASR_pacman", + "QIWSOH_FSR_pacman", + "QIYDAF01_FSR_pacman", + "QIYDAF_FSR_pacman", + "QIYDEJ_FSR_pacman", + "QIYDIN01_FSR_pacman", + "QIYDIN_FSR_pacman", + "QIYDOT_FSR_pacman", + "QIZLOC_ASR_pacman", + "QIZLOC_FSR_pacman", + "QOCBEQ_ASR_pacman", + "QOCBEQ_FSR_pacman", + "QOFBEV_ASR_pacman", + "QOFBEV_FSR_pacman", + "QOFBIZ_ASR_pacman", + "QOFBIZ_FSR_pacman", + "QOFBOF_ASR_pacman", + "QOFBOF_FSR_pacman", + "QOFCEW_ASR_pacman", + "QOFCEW_FSR_pacman", + "QOFMUW_ASR_pacman", + "QOFMUW_FSR_pacman", + "QOFNAD_ASR_pacman", + "QOFNAD_FSR_pacman", + "QOFNEH_ASR_pacman", + "QOFNEH_FSR_pacman", + "QOFNIL_ASR_pacman", + "QOFNIL_FSR_pacman", + "QOFNOR_ASR_pacman", + "QOFNOR_FSR_pacman", + "QOFNUX_ASR_pacman", + "QOFNUX_FSR_pacman", + "QOFPAF_ASR_pacman", + "QOFPAF_FSR_pacman", + "QOFPEJ_ASR_pacman", + "QOFPEJ_FSR_pacman", + "QOFPIN_ASR_pacman", + "QOFPIN_FSR_pacman", + "QOFPOT_ASR_pacman", + "QOFPOT_FSR_pacman", + "QOFPUZ_ASR_pacman", + "QOFPUZ_FSR_pacman", + "QOKTUH_FSR_pacman", + "QOLSUI_FSR_pacman", + "QONQAM_ASR_pacman", + "QONQAM_FSR_pacman", + "QONQEQ_FSR_pacman", + "QOPCII_ion_pacman", + "QOQBEE_ion_pacman", + "QOQBII_ASR_pacman", + "QOQBII_FSR_pacman", + "QOQBOO_ASR_pacman", + "QOQBOO_FSR_pacman", + "QOSCIN_FSR_pacman", + "QOSXAY_ASR_pacman", + "QOSXAY_FSR_pacman", + "QOSXUS_ASR_pacman", + "QOSXUS_FSR_pacman", + "QOTKOC01_FSR_pacman", + "QOTKOC04_FSR_pacman", + "QOTKOC_FSR_pacman", + "QOTLOD04_FSR_pacman", + "QOTLOD05_FSR_pacman", + "QOTZEG_FSR_pacman", + "QOVDEL_FSR_pacman", + "QOVXAC_ASR_pacman", + "QOVXAC_FSR_pacman", + "QOWLEU_FSR_pacman", + "QOWRAV02_FSR_pacman", + "QOWRAV03_FSR_pacman", + "QOWRAV04_FSR_pacman", + "QOWRAV05_FSR_pacman", + "QOWRAV06_FSR_pacman", + "QOWRAV07_FSR_pacman", + "QOWRAV08_FSR_pacman", + "QOWRAV09_FSR_pacman", + "QOWRAV10_FSR_pacman", + "QOWRAV11_FSR_pacman", + "QOWRAV12_FSR_pacman", + "QOXSUT_FSR_pacman", + "QOZPEC_ASR_pacman", + "QOZPEC_FSR_pacman", + "QUBQAI_ion_pacman", + "QUBQEM_ion_pacman", + "QUBREN_ion_pacman", + "QUBSUE_ion_pacman", + "QUBTAL_ion_pacman", + "QUBZIX_ASR_pacman", + "QUBZIX_FSR_pacman", + "QUCNAG_FSR_pacman", + "QUCNEK_FSR_pacman", + "QUFFED_ASR_pacman", + "QUFFED_FSR_pacman", + "QUJLAK01_ASR_pacman", + "QUJLAK01_FSR_pacman", + "QUJLAK_ASR_pacman", + "QUJLAK_FSR_pacman", + "QUJRUK_ASR_pacman", + "QUJRUK_FSR_pacman", + "QULPUL03_ion_pacman", + "QULWAY_ion_pacman", + "QULYAA_ASR_pacman", + "QULYAA_FSR_pacman", + "QUNWAZ_FSR_pacman", + "QUQFEO_ASR_pacman", + "QUQFEO_FSR_pacman", + "QUQFOY_FSR_pacman", + "QUQHEQ_FSR_pacman", + "QUQMOG_FSR_pacman", + "QUQPEY_ASR_pacman", + "QUQPEY_FSR_pacman", + "QUQPIC_ASR_pacman", + "QUQPIC_FSR_pacman", + "QUQPOI_ASR_pacman", + "QUQPOI_FSR_pacman", + "QUQZOS_ASR_pacman", + "QUQZOS_FSR_pacman", + "QURBIR_ASR_pacman", + "QURBIR_FSR_pacman", + "QURBOX_FSR_pacman", + "QURKUM_ASR_pacman", + "QURKUM_FSR_pacman", + "QURNEY_ASR_pacman", + "QURNEY_FSR_pacman", + "QUSBOW_ASR_pacman", + "QUSBOW_FSR_pacman", + "QUSSAA_ASR_pacman", + "QUSSAA_FSR_pacman", + "QUTDAM_FSR_pacman", + "QUTHAP_ASR_pacman", + "QUTHAP_FSR_pacman", + "QUTTII01_FSR_pacman", + "QUTYOU_FSR_pacman", + "QUXWUE_ion_pacman", + "QUXXAL_ion_pacman", + "QUXYOA_FSR_pacman", + "QUXZOB_FSR_pacman", + "QUYRAF_FSR_pacman", + "RACHUA_FSR_pacman", + "RADTID_ASR_pacman", + "RADTID_FSR_pacman", + "RAGREY_FSR_pacman", + "RAHNOF_FSR_pacman", + "RAHNUL_FSR_pacman", + "RAHPAT_FSR_pacman", + "RAJQEC_FSR_pacman", + "RAKJIY_ASR_pacman", + "RAKJIY_FSR_pacman", + "RAKPAX01_FSR_pacman", + "RAKPAX_FSR_pacman", + "RALTOR_ion_pacman", + "RAMLOJ_ASR_pacman", + "RAMLOJ_FSR_pacman", + "RANCEQ_ASR_pacman", + "RANCEQ_FSR_pacman", + "RANVUA_FSR_pacman", + "RANWAH_FSR_pacman", + "RAPCOE_FSR_pacman", + "RAPJOL_FSR_pacman", + "RAPYUE_ASR_pacman", + "RAPYUE_FSR_pacman", + "RASNIL_FSR_pacman", + "RASNOR_FSR_pacman", + "RASNUX_FSR_pacman", + "RASPEJ_FSR_pacman", + "RAVVOA02_ASR_pacman", + "RAVVOA02_FSR_pacman", + "RAYKOT_ASR_pacman", + "RAYKOT_FSR_pacman", + "RAYMAG_FSR_pacman", + "RAYMIP_FSR_pacman", + "RAYMOV_FSR_pacman", + "RAYSAM_ASR_pacman", + "RAYSAM_FSR_pacman", + "RAYSEQ_ASR_pacman", + "RAYSEQ_FSR_pacman", + "RAYSIU_ASR_pacman", + "RAYSIU_FSR_pacman", + "RAZVOG01_ASR_pacman", + "RAZVOG01_FSR_pacman", + "RAZWAT_ASR_pacman", + "RAZWAT_FSR_pacman", + "REBCAE_FSR_pacman", + "REBSID_FSR_pacman", + "REBSOJ_FSR_pacman", + "REBSUP_FSR_pacman", + "REDMUL_ASR_pacman", + "REDMUL_FSR_pacman", + "REDQUQ_ASR_pacman", + "REDQUQ_FSR_pacman", + "REFJET_ASR_pacman", + "REFJET_FSR_pacman", + "REGQUR_FSR_pacman", + "REGRAY_FSR_pacman", + "REGREC_FSR_pacman", + "REGRIG_FSR_pacman", + "REGYOT_ASR_pacman", + "REGYOT_FSR_pacman", + "REHJAR_FSR_pacman", + "REKQOP_ASR_pacman", + "REKQOP_FSR_pacman", + "REQXIY_ASR_pacman", + "REQXIY_FSR_pacman", + "REQXOE_ASR_pacman", + "REQXOE_FSR_pacman", + "RESDUQ_FSR_pacman", + "RETMAI_ion_pacman", + "RETYEY_ion_pacman", + "REWLEM_FSR_pacman", + "REWNEO_FSR_pacman", + "REWVIB_FSR_pacman", + "REWVOH_ASR_pacman", + "REWVOH_FSR_pacman", + "REXQAQ_ASR_pacman", + "REXQAQ_FSR_pacman", + "REYDIL_ion_pacman", + "RIBGAO_FSR_pacman", + "RIBTAZ_FSR_pacman", + "RIDGIW_ASR_pacman", + "RIDGIW_FSR_pacman", + "RIDKEY_ASR_pacman", + "RIDKEY_FSR_pacman", + "RIFDUG01_FSR_pacman", + "RIFTOT_FSR_pacman", + "RIFXIR_FSR_pacman", + "RIFZEO_ion_pacman", + "RIFZIS_ASR_pacman", + "RIFZIS_FSR_pacman", + "RIKPEK_ASR_pacman", + "RIKPEK_FSR_pacman", + "RIPKEH_ASR_pacman", + "RIPKEH_FSR_pacman", + "RIPKOS_ASR_pacman", + "RIPKOS_FSR_pacman", + "RIPQOA_ASR_pacman", + "RIPQOA_FSR_pacman", + "RIPSAM_ASR_pacman", + "RIPSAM_FSR_pacman", + "RIQQAN_FSR_pacman", + "RIQWAT_ASR_pacman", + "RIQWAT_FSR_pacman", + "RIQWEX_FSR_pacman", + "RIQWIB_ASR_pacman", + "RIQWIB_FSR_pacman", + "RIRCEE_FSR_pacman", + "RIRCUU_ASR_pacman", + "RIRCUU_FSR_pacman", + "RIRDIH_ASR_pacman", + "RIRDIH_FSR_pacman", + "RIRHIM_FSR_pacman", + "RITCUV_FSR_pacman", + "RIWMUH_FSR_pacman", + "RIXPOF_ASR_pacman", + "RIXPOF_FSR_pacman", + "RIYBIM_FSR_pacman", + "RIYWIH_FSR_pacman", + "RIYXIG_ion_pacman", + "ROFGUQ_ASR_pacman", + "ROFGUQ_FSR_pacman", + "ROJCIE01_ASR_pacman", + "ROJCIE01_FSR_pacman", + "ROJCIE02_ASR_pacman", + "ROJCIE02_FSR_pacman", + "ROJCIE_ASR_pacman", + "ROJCIE_FSR_pacman", + "ROJDAX01_ASR_pacman", + "ROJDAX01_FSR_pacman", + "ROJDAX_ASR_pacman", + "ROJDAX_FSR_pacman", + "ROKRIU_ion_pacman", + "ROKROA_ion_pacman", + "ROLKIP_FSR_pacman", + "ROLKUB_FSR_pacman", + "ROLLAI_FSR_pacman", + "ROLLIQ_FSR_pacman", + "ROLLOW_ASR_pacman", + "ROLLOW_FSR_pacman", + "ROLLUC_FSR_pacman", + "ROLNAK_FSR_pacman", + "ROMMAJ_FSR_pacman", + "RONSOE_ASR_pacman", + "RONSOE_FSR_pacman", + "ROPXEC_ASR_pacman", + "ROPXEC_FSR_pacman", + "ROQDIM01_ion_pacman", + "ROQDIM02_ion_pacman", + "ROQDIM03_ion_pacman", + "ROQDIM04_ion_pacman", + "ROQDIM_ion_pacman", + "ROQFUA01_ion_pacman", + "ROQFUA02_ion_pacman", + "ROQFUA03_ion_pacman", + "ROQFUA04_ion_pacman", + "ROQFUA05_ion_pacman", + "ROQFUA06_ion_pacman", + "ROQFUA_ion_pacman", + "ROQMER01_ion_pacman", + "ROQMER02_ion_pacman", + "ROQMER03_ion_pacman", + "ROQMER_ion_pacman", + "ROQNES01_ion_pacman", + "ROQNES02_ion_pacman", + "ROQNES03_ion_pacman", + "ROQNES04_ion_pacman", + "ROQNES_ion_pacman", + "RORBAE03_FSR_pacman", + "RORJIT_ASR_pacman", + "RORJIT_FSR_pacman", + "RORJOZ_ASR_pacman", + "RORJOZ_FSR_pacman", + "RORSID_ASR_pacman", + "RORSID_FSR_pacman", + "RORTID_FSR_pacman", + "RORTOJ_FSR_pacman", + "RORTUP_FSR_pacman", + "ROSZIL_ion_pacman", + "ROSZOR_ion_pacman", + "ROTTUR_ASR_pacman", + "ROTTUR_FSR_pacman", + "ROYKEX_ASR_pacman", + "ROYKEX_FSR_pacman", + "ROYKOH_ASR_pacman", + "ROYKOH_FSR_pacman", + "ROYLAU_ASR_pacman", + "ROYLAU_FSR_pacman", + "ROYLIC_ASR_pacman", + "ROYLIC_FSR_pacman", + "RUBDUP_FSR_pacman", + "RUBLAD_FSR_pacman", + "RUBLEH_ASR_pacman", + "RUBLEH_FSR_pacman", + "RUBLIL_ASR_pacman", + "RUBLIL_FSR_pacman", + "RUBLOR_ASR_pacman", + "RUBLOR_FSR_pacman", + "RUBLUX_ASR_pacman", + "RUBLUX_FSR_pacman", + "RUBTAK01_FSR_pacman", + "RUBTAK02_FSR_pacman", + "RUBTAK_ASR_pacman", + "RUBTAK_FSR_pacman", + "RUBYUK_ASR_pacman", + "RUBYUK_FSR_pacman", + "RUDFII_ASR_pacman", + "RUDFII_FSR_pacman", + "RUDFOO_ASR_pacman", + "RUDFOO_FSR_pacman", + "RUDGIJ_ASR_pacman", + "RUDGIJ_FSR_pacman", + "RUFPUF_FSR_pacman", + "RUGPEQ_FSR_pacman", + "RUGXIC_ion_pacman", + "RUGXUO_ion_pacman", + "RUHFOR_FSR_pacman", + "RUHWAV_FSR_pacman", + "RUHWUP_FSR_pacman", + "RUJMAM_FSR_pacman", + "RUJMEQ_FSR_pacman", + "RUKDIM_ASR_pacman", + "RUKDIM_FSR_pacman", + "RUKDOS_ASR_pacman", + "RUKDOS_FSR_pacman", + "RUKDUY_ASR_pacman", + "RUKDUY_FSR_pacman", + "RUKFAG_ASR_pacman", + "RUKFAG_FSR_pacman", + "RUKHAI_FSR_pacman", + "RULNEU_FSR_pacman", + "RULQIY_FSR_pacman", + "RUPVAB_FSR_pacman", + "RUSHIY_FSR_pacman", + "RUTNOK01_ASR_pacman", + "RUTNOK01_FSR_pacman", + "RUTNOK_ASR_pacman", + "RUTNOK_FSR_pacman", + "RUVKAV_FSR_pacman", + "RUWRAF_ASR_pacman", + "RUWRAF_FSR_pacman", + "RUWREJ_ASR_pacman", + "RUWREJ_FSR_pacman", + "RUYFUO_ASR_pacman", + "RUYFUO_FSR_pacman", + "RUYGAV_ASR_pacman", + "RUYGAV_FSR_pacman", + "RUYGEZ_FSR_pacman", + "RUYGID_ASR_pacman", + "RUYGID_FSR_pacman", + "RUYGOJ_ASR_pacman", + "RUYGOJ_FSR_pacman", + "RUYGOK_ASR_pacman", + "RUYGOK_FSR_pacman", + "RUYHAX_FSR_pacman", + "RUYNIK_FSR_pacman", + "RUYQIN01_FSR_pacman", + "RUYQIN02_FSR_pacman", + "RUYQIN03_FSR_pacman", + "RUYQIN_FSR_pacman", + "RUYSEM_ion_pacman", + "RUYTIQ_FSR_pacman", + "RUYTUC_FSR_pacman", + "SABVUN01_ASR_pacman", + "SABVUN01_FSR_pacman", + "SABVUN_FSR_pacman", + "SACCAD_ASR_pacman", + "SACCAD_FSR_pacman", + "SADMOB_ion_pacman", + "SADRIC_FSR_pacman", + "SAGGEQ_FSR_pacman", + "SAHDEO_ion_pacman", + "SAKCIT_ASR_pacman", + "SAKCIT_FSR_pacman", + "SAKNOJ_FSR_pacman", + "SAKZAH_ASR_pacman", + "SAKZAH_FSR_pacman", + "SALREE_ASR_pacman", + "SALREE_FSR_pacman", + "SALRII_ASR_pacman", + "SALRII_FSR_pacman", + "SALROO_ASR_pacman", + "SALROO_FSR_pacman", + "SALRUU_ASR_pacman", + "SALRUU_FSR_pacman", + "SALSAB_ASR_pacman", + "SALSAB_FSR_pacman", + "SALSEF_ASR_pacman", + "SALSEF_FSR_pacman", + "SALSIJ_ASR_pacman", + "SALSIJ_FSR_pacman", + "SAMLAV_ASR_pacman", + "SAMLAV_FSR_pacman", + "SAMXUC_FSR_pacman", + "SAMYAJ_FSR_pacman", + "SAMYEN_FSR_pacman", + "SAMYIR_FSR_pacman", + "SAPKAX_ASR_pacman", + "SAPKAX_FSR_pacman", + "SAPQOS_ASR_pacman", + "SAPQOS_FSR_pacman", + "SAPQUY_ASR_pacman", + "SAPQUY_FSR_pacman", + "SAQQOR_FSR_pacman", + "SARGID_ASR_pacman", + "SARGID_FSR_pacman", + "SARGOJ_ASR_pacman", + "SARGOJ_FSR_pacman", + "SARHAW_ASR_pacman", + "SARHAW_FSR_pacman", + "SARHEA_ASR_pacman", + "SARHEA_FSR_pacman", + "SARSUC_ASR_pacman", + "SARSUC_FSR_pacman", + "SARTAJ_ASR_pacman", + "SARTAJ_FSR_pacman", + "SARTEN_ASR_pacman", + "SARTEN_FSR_pacman", + "SASPIL_ASR_pacman", + "SASPIL_FSR_pacman", + "SATBIA_ion_pacman", + "SATCAT_ASR_pacman", + "SATCAT_FSR_pacman", + "SAYKIO_FSR_pacman", + "SAYTOD_ASR_pacman", + "SAYTOD_FSR_pacman", + "SAYTUJ_ASR_pacman", + "SAYTUJ_FSR_pacman", + "SAYWUO_FSR_pacman", + "SAYXAV_ion_pacman", + "SAZPAO_ASR_pacman", + "SAZPAO_FSR_pacman", + "SEBFIR_FSR_pacman", + "SEBFOX_ASR_pacman", + "SEBFOX_FSR_pacman", + "SECWUW_FSR_pacman", + "SECXAD_ion_pacman", + "SECXEH_ion_pacman", + "SEFLEX_ASR_pacman", + "SEFLEX_FSR_pacman", + "SEGCAL_ASR_pacman", + "SEGCAL_FSR_pacman", + "SEJGOH_ASR_pacman", + "SEJGOH_FSR_pacman", + "SEJPEG_FSR_pacman", + "SELPEH_ion_pacman", + "SEMFOH_ASR_pacman", + "SEMFOH_FSR_pacman", + "SEMMIJ_FSR_pacman", + "SEMNIJ_ASR_pacman", + "SEMNIJ_FSR_pacman", + "SENBAR_FSR_pacman", + "SENVIR_ASR_pacman", + "SENVIR_FSR_pacman", + "SEPMEI_ASR_pacman", + "SEPMEI_FSR_pacman", + "SEQDEA_FSR_pacman", + "SEQDIE_FSR_pacman", + "SEQQUD_FSR_pacman", + "SEQSIS_FSR_pacman", + "SEQSOY_FSR_pacman", + "SEQTEP_FSR_pacman", + "SERBUO_ASR_pacman", + "SERBUO_FSR_pacman", + "SERCAV_ASR_pacman", + "SERCAV_FSR_pacman", + "SERJOP_FSR_pacman", + "SERJUV_FSR_pacman", + "SERLEI_FSR_pacman", + "SERTES_ASR_pacman", + "SERTES_FSR_pacman", + "SESRUG_FSR_pacman", + "SETSIV_FSR_pacman", + "SETSOB_ASR_pacman", + "SETSOB_FSR_pacman", + "SETSUH_FSR_pacman", + "SETTAO_FSR_pacman", + "SEVLEM_ASR_pacman", + "SEVLEM_FSR_pacman", + "SEVWEY_FSR_pacman", + "SEYQIZ_ASR_pacman", + "SEYQIZ_FSR_pacman", + "SEYQUL_ASR_pacman", + "SEYQUL_FSR_pacman", + "SEZTIC_ASR_pacman", + "SEZTIC_FSR_pacman", + "SIBDEO_ion_pacman", + "SICHIZ_ASR_pacman", + "SICHIZ_FSR_pacman", + "SICXUB_ASR_pacman", + "SICXUB_FSR_pacman", + "SICZOV_FSR_pacman", + "SIDNAY_FSR_pacman", + "SIDXOV_FSR_pacman", + "SIGXUE_ion_pacman", + "SIHKAY_ASR_pacman", + "SIHKAY_FSR_pacman", + "SIHKEC_ASR_pacman", + "SIHKEC_FSR_pacman", + "SIHKIG_ASR_pacman", + "SIHKIG_FSR_pacman", + "SIHKOM_ASR_pacman", + "SIHKOM_FSR_pacman", + "SIJLOP_ASR_pacman", + "SIJLOP_FSR_pacman", + "SIJWOB_ASR_pacman", + "SIJWOB_FSR_pacman", + "SIJWUH_ASR_pacman", + "SIJWUH_FSR_pacman", + "SIJXAO_ASR_pacman", + "SIJXAO_FSR_pacman", + "SIJXES_ASR_pacman", + "SIJXES_FSR_pacman", + "SIJYUJ_ASR_pacman", + "SIJYUJ_FSR_pacman", + "SINTER_ASR_pacman", + "SINTER_FSR_pacman", + "SINTIV_ASR_pacman", + "SINTIV_FSR_pacman", + "SIQCAA_FSR_pacman", + "SIRZUQ_FSR_pacman", + "SITCUW_FSR_pacman", + "SITDAD_FSR_pacman", + "SITFUY_FSR_pacman", + "SIVGEL_ASR_pacman", + "SIVGEL_FSR_pacman", + "SIVKAK_FSR_pacman", + "SIWPAS01_FSR_pacman", + "SIWPAS02_FSR_pacman", + "SIWPAS03_FSR_pacman", + "SIWPAS_FSR_pacman", + "SIXGAJ_ASR_pacman", + "SIXGAJ_FSR_pacman", + "SIXNEV_FSR_pacman", + "SIXNOF_FSR_pacman", + "SIXNUL_FSR_pacman", + "SIXTOJ_ion_pacman", + "SIXWED_ASR_pacman", + "SIXWED_FSR_pacman", + "SIXWIH_ASR_pacman", + "SIXWIH_FSR_pacman", + "SIYFEO_ion_pacman", + "SIZPUN_FSR_pacman", + "SOCKOM_FSR_pacman", + "SODNOR_FSR_pacman", + "SODNUX_FSR_pacman", + "SODRUB_FSR_pacman", + "SODSAI_FSR_pacman", + "SOFKUW_FSR_pacman", + "SOFNOT_ASR_pacman", + "SOFNOT_FSR_pacman", + "SOFPOV_ASR_pacman", + "SOFPOV_FSR_pacman", + "SOHBUO_ion_pacman", + "SOJSUH_FSR_pacman", + "SOKDON_ASR_pacman", + "SOKDON_FSR_pacman", + "SOKXIB_FSR_pacman", + "SOKXOH_FSR_pacman", + "SOLMUD_ASR_pacman", + "SOLMUD_FSR_pacman", + "SOMVEY_ASR_pacman", + "SOMVEY_FSR_pacman", + "SOSFIR_ASR_pacman", + "SOSFIR_FSR_pacman", + "SOTXIK_FSR_pacman", + "SOXHUI_ASR_pacman", + "SOXHUI_FSR_pacman", + "SOXLID_ASR_pacman", + "SOXLID_FSR_pacman", + "SOXPED_ASR_pacman", + "SOXPED_FSR_pacman", + "SOXREF_FSR_pacman", + "SOXRIJ_FSR_pacman", + "SOXROP_FSR_pacman", + "SOYZIS_ASR_pacman", + "SOYZIS_FSR_pacman", + "SUBGIH_ASR_pacman", + "SUBGIH_FSR_pacman", + "SUBMIN_ion_pacman", + "SUCHAC_ASR_pacman", + "SUCHAC_FSR_pacman", + "SUCNUC01_ion_pacman", + "SUCNUC_ion_pacman", + "SUGDIJ_FSR_pacman", + "SUGDOP_ASR_pacman", + "SUGDOP_FSR_pacman", + "SUGDUV_ASR_pacman", + "SUGDUV_FSR_pacman", + "SUGSAQ_ASR_pacman", + "SUGSAQ_FSR_pacman", + "SUGSEU_ASR_pacman", + "SUGSEU_FSR_pacman", + "SUGSIY_ASR_pacman", + "SUGSIY_FSR_pacman", + "SUGSOE_ASR_pacman", + "SUGSOE_FSR_pacman", + "SUGSUK_ASR_pacman", + "SUGSUK_FSR_pacman", + "SUGTAR_ASR_pacman", + "SUGTAR_FSR_pacman", + "SUGTEV_ASR_pacman", + "SUGTEV_FSR_pacman", + "SUGWEX03_ASR_pacman", + "SUGWEX03_FSR_pacman", + "SUGZUR_ASR_pacman", + "SUGZUR_FSR_pacman", + "SUHBAA_ASR_pacman", + "SUHBAA_FSR_pacman", + "SUHBEE_ASR_pacman", + "SUHBEE_FSR_pacman", + "SUHHAH_ASR_pacman", + "SUHHAH_FSR_pacman", + "SUJWAY_ASR_pacman", + "SUJWAY_FSR_pacman", + "SUKKOA_FSR_pacman", + "SUKKUG_FSR_pacman", + "SUKMAO_FSR_pacman", + "SUKNOC_FSR_pacman", + "SUKNUI_FSR_pacman", + "SUKPAQ_FSR_pacman", + "SUKYIH_FSR_pacman", + "SUKYON_FSR_pacman", + "SULREZ_FSR_pacman", + "SULRID_FSR_pacman", + "SULWOO_ion_pacman", + "SULWUU_ion_pacman", + "SUMCEL_FSR_pacman", + "SUNLAP_FSR_pacman", + "SUNLET_FSR_pacman", + "SUPHAP_ASR_pacman", + "SUPHAP_FSR_pacman", + "SUPKOG_ASR_pacman", + "SUPKOG_FSR_pacman", + "SUPQAW_FSR_pacman", + "SUQJEV_FSR_pacman", + "SURHEU03_ASR_pacman", + "SURHEU03_FSR_pacman", + "SUTBIT_ASR_pacman", + "SUTBIT_FSR_pacman", + "SUTQIK_ASR_pacman", + "SUTQIK_FSR_pacman", + "SUVNEE_FSR_pacman", + "SUVZUG_FSR_pacman", + "SUXSEL_ASR_pacman", + "SUXSEL_FSR_pacman", + "SUXWIU_FSR_pacman", + "SUXWOA_FSR_pacman", + "SUZDID_ASR_pacman", + "SUZDID_FSR_pacman", + "SUZHAZ_ASR_pacman", + "SUZHAZ_FSR_pacman", + "SUZMIL_ASR_pacman", + "SUZMIL_FSR_pacman", + "TACFIN02_ion_pacman", + "TACFIN_ion_pacman", + "TACSOJ_FSR_pacman", + "TADWEC_FSR_pacman", + "TADWIG_FSR_pacman", + "TADWOM_FSR_pacman", + "TAGTIH_FSR_pacman", + "TAGTUT_FSR_pacman", + "TAHFAN_ASR_pacman", + "TAHFAN_FSR_pacman", + "TAHFER_ASR_pacman", + "TAHFER_FSR_pacman", + "TAJKOI_FSR_pacman", + "TAJQAY_ASR_pacman", + "TAJQAY_FSR_pacman", + "TAJTAC01_ASR_pacman", + "TAJTAC01_FSR_pacman", + "TAJTEG_ASR_pacman", + "TAJTEG_FSR_pacman", + "TAKCEQ_ASR_pacman", + "TAKCEQ_FSR_pacman", + "TAKGIY_ASR_pacman", + "TAKGIY_FSR_pacman", + "TAKKIC_FSR_pacman", + "TALLAW_ASR_pacman", + "TALLAW_FSR_pacman", + "TAMFUM_ASR_pacman", + "TAMFUM_FSR_pacman", + "TAPXIT01_FSR_pacman", + "TAPXIT_ASR_pacman", + "TAPXIT_FSR_pacman", + "TAPXOZ_ASR_pacman", + "TAPXOZ_FSR_pacman", + "TAQTUE_FSR_pacman", + "TARJUV_FSR_pacman", + "TASVUG_FSR_pacman", + "TASWOB_FSR_pacman", + "TATSAK_FSR_pacman", + "TAWNIQ03_ASR_pacman", + "TAWNIQ03_FSR_pacman", + "TAZLAJ_FSR_pacman", + "TAZLEN_FSR_pacman", + "TAZLOZ_ASR_pacman", + "TAZLOZ_FSR_pacman", + "TAZSAP02_FSR_pacman", + "TECTAY_ASR_pacman", + "TECTAY_FSR_pacman", + "TEDGUG_ASR_pacman", + "TEDGUG_FSR_pacman", + "TEFKUO_ASR_pacman", + "TEFKUO_FSR_pacman", + "TEJBUI_FSR_pacman", + "TEJCET_FSR_pacman", + "TEJYOZ_FSR_pacman", + "TEJYUF_ASR_pacman", + "TEJYUF_FSR_pacman", + "TEKKIF_ASR_pacman", + "TEKKIF_FSR_pacman", + "TEKPUY_ASR_pacman", + "TEKPUY_FSR_pacman", + "TELGOJ_ASR_pacman", + "TELGOJ_FSR_pacman", + "TELGUP_ASR_pacman", + "TEMPEI_FSR_pacman", + "TENMEI_ASR_pacman", + "TENMEI_FSR_pacman", + "TENQOS_ion_pacman", + "TEPBOJ_ion_pacman", + "TEPMIN_FSR_pacman", + "TEPMOT_FSR_pacman", + "TEPMUZ_FSR_pacman", + "TEPNAG_FSR_pacman", + "TEPNAH_ASR_pacman", + "TEPNAH_FSR_pacman", + "TEPNEK_FSR_pacman", + "TEPNIO_FSR_pacman", + "TEPNOU_FSR_pacman", + "TEPNUA_FSR_pacman", + "TEQLIM_FSR_pacman", + "TEQPAI_FSR_pacman", + "TEQVOC_FSR_pacman", + "TEQWER01_ion_pacman", + "TEQWER_ion_pacman", + "TERFIH_ASR_pacman", + "TERFIH_FSR_pacman", + "TERFON_ASR_pacman", + "TERFON_FSR_pacman", + "TERFUT_ASR_pacman", + "TERFUT_FSR_pacman", + "TERGAA_ASR_pacman", + "TERGAA_FSR_pacman", + "TETRAN_ASR_pacman", + "TETRAN_FSR_pacman", + "TETRER_ASR_pacman", + "TETRER_FSR_pacman", + "TETZEZ_ASR_pacman", + "TETZEZ_FSR_pacman", + "TEVHEJ_FSR_pacman", + "TEWFUY01_ASR_pacman", + "TEWFUY01_FSR_pacman", + "TEWMOA_FSR_pacman", + "TEWMUG_FSR_pacman", + "TEWTAT_ASR_pacman", + "TEWTAT_FSR_pacman", + "TEYYUU01_ASR_pacman", + "TEYYUU01_FSR_pacman", + "TEZJOA_ASR_pacman", + "TEZJOA_FSR_pacman", + "TIBKAT_FSR_pacman", + "TIDFIZ_ASR_pacman", + "TIDFIZ_FSR_pacman", + "TIDRUW_ASR_pacman", + "TIDRUW_FSR_pacman", + "TIDSAD_ASR_pacman", + "TIDSAD_FSR_pacman", + "TIFQUX_FSR_pacman", + "TIFRAE_FSR_pacman", + "TIGFUN_FSR_pacman", + "TIGGAU_ASR_pacman", + "TIGGAU_FSR_pacman", + "TIGVAK_ion_pacman", + "TIJMOQ01_ASR_pacman", + "TIJMOQ01_FSR_pacman", + "TIJMOQ_ASR_pacman", + "TIJMOQ_FSR_pacman", + "TIKCAV_FSR_pacman", + "TIPSOE_FSR_pacman", + "TIRKEM01_ASR_pacman", + "TIRKEM01_FSR_pacman", + "TIRQOB_FSR_pacman", + "TIVYEF_FSR_pacman", + "TIXPIC_FSR_pacman", + "TIYZEG_ion_pacman", + "TIZGOB_FSR_pacman", + "TIZLEW_FSR_pacman", + "TIZYEI_ASR_pacman", + "TIZYEI_FSR_pacman", + "TIZYIM_ASR_pacman", + "TIZYIM_FSR_pacman", + "TOCJEC_ASR_pacman", + "TOCJEC_FSR_pacman", + "TODFOK_ASR_pacman", + "TODFOK_FSR_pacman", + "TOFLAD_ASR_pacman", + "TOFLAD_FSR_pacman", + "TOFTIT_FSR_pacman", + "TOHMIO_FSR_pacman", + "TOHSAL_FSR_pacman", + "TONQOD_FSR_pacman", + "TONXIE_ASR_pacman", + "TONXIE_FSR_pacman", + "TOPJEQ_FSR_pacman", + "TOPKIT_FSR_pacman", + "TOSKOE_FSR_pacman", + "TOVGAO_ASR_pacman", + "TOVGAO_FSR_pacman", + "TOVGUI_ASR_pacman", + "TOVGUI_FSR_pacman", + "TOVHAP_ASR_pacman", + "TOVHAP_FSR_pacman", + "TOVHET_FSR_pacman", + "TOVHIX_ASR_pacman", + "TOVHIX_FSR_pacman", + "TOVHOD_FSR_pacman", + "TOVHUJ_FSR_pacman", + "TOVJAR_ASR_pacman", + "TOVJAR_FSR_pacman", + "TOVJEV_FSR_pacman", + "TOVJIZ_FSR_pacman", + "TOVJOF_FSR_pacman", + "TOVKAS_ASR_pacman", + "TOVKAS_FSR_pacman", + "TOVKEW_FSR_pacman", + "TOVKIA_FSR_pacman", + "TOVKOG_FSR_pacman", + "TOWLIC_ASR_pacman", + "TOWLIC_FSR_pacman", + "TOWMAV_ASR_pacman", + "TOWMAV_FSR_pacman", + "TOWMEZ_FSR_pacman", + "TOWMID_ASR_pacman", + "TOWMID_FSR_pacman", + "TOWMOJ_ASR_pacman", + "TOWMOJ_FSR_pacman", + "TOWNAW_FSR_pacman", + "TOWNEA_FSR_pacman", + "TOWNUQ_FSR_pacman", + "TOWPAY_ASR_pacman", + "TOWPAY_FSR_pacman", + "TOWPEC_ASR_pacman", + "TOWPEC_FSR_pacman", + "TOWROP_ASR_pacman", + "TOWROP_FSR_pacman", + "TOWRUV_ASR_pacman", + "TOWRUV_FSR_pacman", + "TOWSAC_ASR_pacman", + "TOWSAC_FSR_pacman", + "TOWSEG_ASR_pacman", + "TOWSEG_FSR_pacman", + "TOWXEK_ASR_pacman", + "TOWXEK_FSR_pacman", + "TOXHIZ_ASR_pacman", + "TOXHIZ_FSR_pacman", + "TOXZAK_ASR_pacman", + "TOXZAK_FSR_pacman", + "TOYBOB_ion_pacman", + "TOZFOF_FSR_pacman", + "TUBDAY_FSR_pacman", + "TUBDIG_FSR_pacman", + "TUHDIM_FSR_pacman", + "TUHDOS_FSR_pacman", + "TUHSOG_ASR_pacman", + "TUHSOG_FSR_pacman", + "TUJBIM_ASR_pacman", + "TUJBIM_FSR_pacman", + "TUKBAE_ASR_pacman", + "TUKBAE_FSR_pacman", + "TUNKAQ_ASR_pacman", + "TUNKAQ_FSR_pacman", + "TUNRUS_FSR_pacman", + "TURFIX_ASR_pacman", + "TURFIX_FSR_pacman", + "TUSFIZ_ASR_pacman", + "TUSFIZ_FSR_pacman", + "TUSFUL_ASR_pacman", + "TUSFUL_FSR_pacman", + "TUSGUJ_ion_pacman", + "TUSKIE_ion_pacman", + "TUTWUC_ASR_pacman", + "TUTWUC_FSR_pacman", + "TUVCIZ_FSR_pacman", + "TUVCOF_ASR_pacman", + "TUVCOF_FSR_pacman", + "TUWFIC_FSR_pacman", + "TUWFID_FSR_pacman", + "TUWFOJ_FSR_pacman", + "TUWVEO_ASR_pacman", + "TUWVEO_FSR_pacman", + "TUXVEQ_ASR_pacman", + "TUXVEQ_FSR_pacman", + "TUXWAN_ASR_pacman", + "TUXWAN_FSR_pacman", + "TUXWER_ASR_pacman", + "TUXWER_FSR_pacman", + "TUZCOJ_ASR_pacman", + "TUZCOJ_FSR_pacman", + "UBIBUF_FSR_pacman", + "UBULEK_ASR_pacman", + "UBULEK_FSR_pacman", + "UBULIO_FSR_pacman", + "UBUZIE_FSR_pacman", + "UCAVON_FSR_pacman", + "UCAVUT_FSR_pacman", + "UCUJOU_FSR_pacman", + "UDALUI_FSR_pacman", + "UDANAQ_ASR_pacman", + "UDANAQ_FSR_pacman", + "UDANIY_FSR_pacman", + "UDIHOF_FSR_pacman", + "UDOLEI_FSR_pacman", + "UDOLIM_FSR_pacman", + "UDUFEI_ASR_pacman", + "UDUFEI_FSR_pacman", + "UDUPUI_ASR_pacman", + "UDUPUI_FSR_pacman", + "UDUQAP_ASR_pacman", + "UDUQAP_FSR_pacman", + "UDUQET_ASR_pacman", + "UDUQET_FSR_pacman", + "UDUQIX_FSR_pacman", + "UFAKEV_ASR_pacman", + "UFAKEV_FSR_pacman", + "UFAKIZ_ASR_pacman", + "UFAKIZ_FSR_pacman", + "UFAKUL_FSR_pacman", + "UFALIA_FSR_pacman", + "UFALOG_FSR_pacman", + "UFAMEX_ASR_pacman", + "UFAMEX_FSR_pacman", + "UFANEV_ion_pacman", + "UFAQIE_ASR_pacman", + "UFAQIE_FSR_pacman", + "UFEFIX_ASR_pacman", + "UFEFIX_FSR_pacman", + "UFUDIM_ASR_pacman", + "UFUDIM_FSR_pacman", + "UGAHUJ_FSR_pacman", + "UGEMOK_FSR_pacman", + "UGIGAS_ion_pacman", + "UGOCAW_FSR_pacman", + "UGOFIH_ASR_pacman", + "UGOFIH_FSR_pacman", + "UGOFON_ASR_pacman", + "UGOFON_FSR_pacman", + "UGOFUT_ASR_pacman", + "UGOFUT_FSR_pacman", + "UGONEL_FSR_pacman", + "UGOTAO_ASR_pacman", + "UGOTAO_FSR_pacman", + "UGUVEX_ion_pacman", + "UHAQIG_FSR_pacman", + "UHIDUM_ASR_pacman", + "UHIDUM_FSR_pacman", + "UHIFEY_ASR_pacman", + "UHIFEY_FSR_pacman", + "UHIRIP_FSR_pacman", + "UHOFUU_ASR_pacman", + "UHOFUU_FSR_pacman", + "UHOGAB_ASR_pacman", + "UHOGAB_FSR_pacman", + "UHOGEF_ASR_pacman", + "UHOGEF_FSR_pacman", + "UHOGUV_ASR_pacman", + "UHOGUV_FSR_pacman", + "UHOHIK_ASR_pacman", + "UHOHIK_FSR_pacman", + "UHOVEU_ASR_pacman", + "UHOVEU_FSR_pacman", + "UHUPET_ASR_pacman", + "UHUPET_FSR_pacman", + "UHUPOD_ASR_pacman", + "UHUPOD_FSR_pacman", + "UHUQAQ01_ASR_pacman", + "UHUQAQ01_FSR_pacman", + "UHUQAQ_ASR_pacman", + "UHUQAQ_FSR_pacman", + "UJAQEC_FSR_pacman", + "UJOWIA_FSR_pacman", + "UKACOA_ASR_pacman", + "UKACOA_FSR_pacman", + "UKAKEY_ASR_pacman", + "UKAKEY_FSR_pacman", + "UKAKOI_ASR_pacman", + "UKAKOI_FSR_pacman", + "UKAKUO_ASR_pacman", + "UKAKUO_FSR_pacman", + "UKEBOD_ion_pacman", + "UKESIO_ASR_pacman", + "UKESIO_FSR_pacman", + "UKESOU_ASR_pacman", + "UKESOU_FSR_pacman", + "UKEXEP_FSR_pacman", + "UKIBUN02_ASR_pacman", + "UKIBUN02_FSR_pacman", + "UKIBUN03_ASR_pacman", + "UKIBUN03_FSR_pacman", + "UKIBUN04_ASR_pacman", + "UKIBUN04_FSR_pacman", + "UKIBUN05_ASR_pacman", + "UKIBUN05_FSR_pacman", + "UKIBUN06_ASR_pacman", + "UKIBUN06_FSR_pacman", + "UKIBUN07_ASR_pacman", + "UKIBUN07_FSR_pacman", + "UKIBUN08_ASR_pacman", + "UKIBUN08_FSR_pacman", + "UKIQIP_FSR_pacman", + "UKIQUB_FSR_pacman", + "UKOLUD_ASR_pacman", + "UKOLUD_FSR_pacman", + "UKOZOL_FSR_pacman", + "UKUPIB_FSR_pacman", + "ULAYAK_ion_pacman", + "UMABIV_ion_pacman", + "UMEKOO_ASR_pacman", + "UMEKOO_FSR_pacman", + "UMIGAA_FSR_pacman", + "UMOBEF01_FSR_pacman", + "UMOBEF02_FSR_pacman", + "UMOBEF03_FSR_pacman", + "UMOBEF04_FSR_pacman", + "UMOBEF05_FSR_pacman", + "UMOBEF06_FSR_pacman", + "UMOBEF07_FSR_pacman", + "UMOBEF08_FSR_pacman", + "UMOBEF09_FSR_pacman", + "UMOBEF_FSR_pacman", + "UMODEH01_FSR_pacman", + "UMODEH02_FSR_pacman", + "UMODEH03_FSR_pacman", + "UMODEH04_FSR_pacman", + "UMODEH06_FSR_pacman", + "UMODEH07_FSR_pacman", + "UMODEH08_FSR_pacman", + "UMODEH09_FSR_pacman", + "UMODEH10_FSR_pacman", + "UMODEH11_FSR_pacman", + "UMODEH12_FSR_pacman", + "UMODEH13_FSR_pacman", + "UMODEH14_FSR_pacman", + "UMODEH15_FSR_pacman", + "UMODEH16_FSR_pacman", + "UMODEH17_FSR_pacman", + "UMODEH18_FSR_pacman", + "UMODEH19_FSR_pacman", + "UMODEH20_FSR_pacman", + "UMODEH21_FSR_pacman", + "UMODEH22_FSR_pacman", + "UMODEH23_FSR_pacman", + "UMODEH24_FSR_pacman", + "UMODEH25_FSR_pacman", + "UMODEH_FSR_pacman", + "UMOKIS_FSR_pacman", + "UMOVEZ01_FSR_pacman", + "UMOVEZ02_FSR_pacman", + "UMOVEZ03_FSR_pacman", + "UMOVEZ04_FSR_pacman", + "UMOVEZ05_FSR_pacman", + "UMOVEZ_FSR_pacman", + "UMOVID_FSR_pacman", + "UMOVOJ_FSR_pacman", + "UMOYOM01_FSR_pacman", + "UMOYOM02_FSR_pacman", + "UMOYOM03_FSR_pacman", + "UMOYOM04_FSR_pacman", + "UMOYOM05_FSR_pacman", + "UMOYOM06_FSR_pacman", + "UMOYOM07_FSR_pacman", + "UMOYOM08_FSR_pacman", + "UMOYOM09_FSR_pacman", + "UMOYOM10_FSR_pacman", + "UMOYOM11_FSR_pacman", + "UMOYOM12_FSR_pacman", + "UMOYOM13_FSR_pacman", + "UMOYOM14_FSR_pacman", + "UMOYOM15_FSR_pacman", + "UMOYOM16_FSR_pacman", + "UMOYOM17_FSR_pacman", + "UMOYOM18_FSR_pacman", + "UMOYOM19_FSR_pacman", + "UMOYOM_FSR_pacman", + "UMOZUT_FSR_pacman", + "UMUBAH_FSR_pacman", + "UMUBEL_FSR_pacman", + "UMUBIP_FSR_pacman", + "UMUBOV_FSR_pacman", + "UNABER_ion_pacman", + "UNABIV_FSR_pacman", + "UNACES01_ASR_pacman", + "UNACES01_FSR_pacman", + "UNEJEE_FSR_pacman", + "UNIFII_ASR_pacman", + "UNIFII_FSR_pacman", + "UNIMAG_FSR_pacman", + "UNOCAE_FSR_pacman", + "UNUNEY_FSR_pacman", + "UPOSOI_FSR_pacman", + "UPUHUK_ASR_pacman", + "UPUHUK_FSR_pacman", + "UPUJAS_ASR_pacman", + "UPUJAS_FSR_pacman", + "UPUJEW_ASR_pacman", + "UPUJEW_FSR_pacman", + "UPUJIA_ASR_pacman", + "UPUJIA_FSR_pacman", + "UPUJOG_ASR_pacman", + "UPUJOG_FSR_pacman", + "UQEHOQ_ASR_pacman", + "UQEHOQ_FSR_pacman", + "UQEHUW_FSR_pacman", + "UQEROZ_ASR_pacman", + "UQEROZ_FSR_pacman", + "UQOCAH_ASR_pacman", + "UQOCAH_FSR_pacman", + "UQOLUJ01_ASR_pacman", + "UQOLUJ01_FSR_pacman", + "UQOLUJ_ASR_pacman", + "UQOLUJ_FSR_pacman", + "UQOZAE_ASR_pacman", + "UQOZAE_FSR_pacman", + "UQOZEI_ASR_pacman", + "UQOZEI_FSR_pacman", + "URENEM_FSR_pacman", + "UREVEU_ASR_pacman", + "UREVEU_FSR_pacman", + "UREVIY_FSR_pacman", + "URIJUD_FSR_pacman", + "URUVUA_FSR_pacman", + "USEVOF_FSR_pacman", + "USIRUL01_ASR_pacman", + "USIRUL01_FSR_pacman", + "USIRUL02_ASR_pacman", + "USIRUL02_FSR_pacman", + "USIRUL03_ASR_pacman", + "USIRUL03_FSR_pacman", + "USIRUL04_ASR_pacman", + "USIRUL04_FSR_pacman", + "USIRUL05_ASR_pacman", + "USIRUL05_FSR_pacman", + "USIRUL06_ASR_pacman", + "USIRUL06_FSR_pacman", + "USIRUL07_ASR_pacman", + "USIRUL07_FSR_pacman", + "USIRUL08_ASR_pacman", + "USIRUL08_FSR_pacman", + "USISEW01_ASR_pacman", + "USISEW01_FSR_pacman", + "USISEW_ASR_pacman", + "USISEW_FSR_pacman", + "UTEMAJ_FSR_pacman", + "UTEWOG_FSR_pacman", + "UTEWUM_FSR_pacman", + "UTEXAT_ASR_pacman", + "UTEXAT_FSR_pacman", + "UTEXIB_ASR_pacman", + "UTEXIB_FSR_pacman", + "UTOQEC_ASR_pacman", + "UTOQEC_FSR_pacman", + "UTOQIG_ASR_pacman", + "UTOQIG_FSR_pacman", + "UTOWEG_ASR_pacman", + "UTOWEG_FSR_pacman", + "UTULEB_ion_pacman", + "UVAHIK_ASR_pacman", + "UVAHIK_FSR_pacman", + "UVEVUN_FSR_pacman", + "UVOTEG_ASR_pacman", + "UVOTEG_FSR_pacman", + "UVUDEW_FSR_pacman", + "UVUFEX_ASR_pacman", + "UVUFEX_FSR_pacman", + "UVUFIC_FSR_pacman", + "UVUFUN_FSR_pacman", + "UVUGAV_FSR_pacman", + "UVUKOO_ASR_pacman", + "UVUKOO_FSR_pacman", + "UVUKUU_ASR_pacman", + "UVUKUU_FSR_pacman", + "UVULAB01_ASR_pacman", + "UVULAB01_FSR_pacman", + "UVULAB_ASR_pacman", + "UVULAB_FSR_pacman", + "UVULIJ01_ASR_pacman", + "UVULIJ01_FSR_pacman", + "UVULIJ_ASR_pacman", + "UVULIJ_FSR_pacman", + "UVUPIL_ASR_pacman", + "UVUPIL_FSR_pacman", + "UVUQEI_ASR_pacman", + "UVUQEI_FSR_pacman", + "UWAGAB04_ASR_pacman", + "UWAGAB04_FSR_pacman", + "UWAGAB05_ASR_pacman", + "UWAGAB05_FSR_pacman", + "UWAGAB06_ASR_pacman", + "UWAGAB06_FSR_pacman", + "UWAGAB_ASR_pacman", + "UWAGAB_FSR_pacman", + "UWAPIT_ASR_pacman", + "UWAPIT_FSR_pacman", + "UWEPEU_ASR_pacman", + "UWEPEU_FSR_pacman", + "UWOJOI_FSR_pacman", + "UWOSAB_ASR_pacman", + "UWOSAB_FSR_pacman", + "UWUKII_FSR_pacman", + "UXISUR_FSR_pacman", + "UXOHOG_FSR_pacman", + "UXUNUX_FSR_pacman", + "UYEBOR_ASR_pacman", + "UYEBOR_FSR_pacman", + "UYEBUX_ASR_pacman", + "UYEBUX_FSR_pacman", + "UYECAE_ASR_pacman", + "UYECAE_FSR_pacman", + "UYECEI_ASR_pacman", + "UYECEI_FSR_pacman", + "UYECIM_ASR_pacman", + "UYECIM_FSR_pacman", + "UYICIQ_ASR_pacman", + "UYICIQ_FSR_pacman", + "UYICOW_ASR_pacman", + "UYICOW_FSR_pacman", + "UYITEE_ASR_pacman", + "UYITEE_FSR_pacman", + "UYUNUA_FSR_pacman", + "UZALOZ_ASR_pacman", + "UZALOZ_FSR_pacman", + "UZAWUQ_ASR_pacman", + "UZAWUQ_FSR_pacman", + "UZAXAX_ASR_pacman", + "UZAXAX_FSR_pacman", + "UZAXEB_ASR_pacman", + "UZAXEB_FSR_pacman", + "UZAXIF_ASR_pacman", + "UZAXIF_FSR_pacman", + "UZAXOL_ASR_pacman", + "UZAXOL_FSR_pacman", + "UZAXUR_ASR_pacman", + "UZAXUR_FSR_pacman", + "UZEHIS_ASR_pacman", + "UZEHIS_FSR_pacman", + "UZEZUX_FSR_pacman", + "UZOCUK_ASR_pacman", + "UZOCUK_FSR_pacman", + "UZUNEJ_ASR_pacman", + "UZUNEJ_FSR_pacman", + "VABJUE_ion_pacman", + "VABKAL_ion_pacman", + "VABKAN_FSR_pacman", + "VABKER_FSR_pacman", + "VABLUG_ion_pacman", + "VACFOV_FSR_pacman", + "VACLIX_FSR_pacman", + "VAGKOF_FSR_pacman", + "VAGMAT_FSR_pacman", + "VAGMEX_FSR_pacman", + "VAGMIB01_ASR_pacman", + "VAGMIB01_FSR_pacman", + "VAGMIB_ASR_pacman", + "VAGMIB_FSR_pacman", + "VAGMOH_ASR_pacman", + "VAGMOH_FSR_pacman", + "VAHTUW_FSR_pacman", + "VAHVOR_FSR_pacman", + "VALQUY_ion_pacman", + "VALSIM_ion_pacman", + "VALWOX_FSR_pacman", + "VALWUD_FSR_pacman", + "VALXAK_FSR_pacman", + "VALXEO_FSR_pacman", + "VALXIS_FSR_pacman", + "VALXOY_FSR_pacman", + "VAMQEI_ASR_pacman", + "VAMQEI_FSR_pacman", + "VAMQIJ_ion_pacman", + "VAMQIM_FSR_pacman", + "VAMQUY_ASR_pacman", + "VAMQUY_FSR_pacman", + "VAMYEQ_FSR_pacman", + "VAMYIU_FSR_pacman", + "VAMYOA_ASR_pacman", + "VAMYOA_FSR_pacman", + "VAMYUG_FSR_pacman", + "VAMZAN_ASR_pacman", + "VAMZAN_FSR_pacman", + "VAMZER_ASR_pacman", + "VAMZER_FSR_pacman", + "VANCUM_ASR_pacman", + "VANCUM_FSR_pacman", + "VANNEG_FSR_pacman", + "VANNIK_FSR_pacman", + "VAPJAB_ASR_pacman", + "VAPJAB_FSR_pacman", + "VAPJEF_ASR_pacman", + "VAPJEF_FSR_pacman", + "VAPROW_ASR_pacman", + "VAPROW_FSR_pacman", + "VARHUT_ASR_pacman", + "VARHUT_FSR_pacman", + "VARJIJ_ASR_pacman", + "VARJIJ_FSR_pacman", + "VASDIG_ASR_pacman", + "VASDIG_FSR_pacman", + "VASGOO_ASR_pacman", + "VASGOO_FSR_pacman", + "VASJAE_ASR_pacman", + "VASJAE_FSR_pacman", + "VASQOZ_FSR_pacman", + "VASQUF_FSR_pacman", + "VATNOX_FSR_pacman", + "VATVIY_FSR_pacman", + "VATVOE_FSR_pacman", + "VAXJAI_ASR_pacman", + "VAXJAI_FSR_pacman", + "VAXJEM_ASR_pacman", + "VAXJEM_FSR_pacman", + "VAXJIQ_ASR_pacman", + "VAXJIQ_FSR_pacman", + "VAXJUC_ASR_pacman", + "VAXJUC_FSR_pacman", + "VAXKAJ_ASR_pacman", + "VAXKAJ_FSR_pacman", + "VAXKEN_ASR_pacman", + "VAXKEN_FSR_pacman", + "VAXKIR_ASR_pacman", + "VAXKIR_FSR_pacman", + "VAXKOX_ASR_pacman", + "VAXKOX_FSR_pacman", + "VAXKUD_ASR_pacman", + "VAXKUD_FSR_pacman", + "VAXLAK_ASR_pacman", + "VAXLAK_FSR_pacman", + "VAZGOW_ASR_pacman", + "VAZGOW_FSR_pacman", + "VAZGUC_ASR_pacman", + "VAZGUC_FSR_pacman", + "VAZHAJ_ASR_pacman", + "VAZHAJ_FSR_pacman", + "VAZHEN_FSR_pacman", + "VEBHUG_FSR_pacman", + "VECSIJ_ASR_pacman", + "VECSIJ_FSR_pacman", + "VECWEI_ASR_pacman", + "VECWEI_FSR_pacman", + "VEDWUY_ASR_pacman", + "VEDWUY_FSR_pacman", + "VEGBUG_FSR_pacman", + "VEGCAN_FSR_pacman", + "VEGXIQ_FSR_pacman", + "VEGYOX_ASR_pacman", + "VEGYOX_FSR_pacman", + "VEHJOJ_FSR_pacman", + "VEHJUP_FSR_pacman", + "VEHKOK_ion_pacman", + "VEHNAZ_ion_pacman", + "VEHROR_ion_pacman", + "VEJHID_FSR_pacman", + "VEJLAB_ASR_pacman", + "VEJLAB_FSR_pacman", + "VELBAQ_ASR_pacman", + "VELBAQ_FSR_pacman", + "VELGUR_ASR_pacman", + "VELGUR_FSR_pacman", + "VELTOZ_FSR_pacman", + "VELXOD_ASR_pacman", + "VELXOD_FSR_pacman", + "VEMSUC01_ion_pacman", + "VEPHAC_FSR_pacman", + "VEQQOB_FSR_pacman", + "VESJOW_FSR_pacman", + "VESROE_FSR_pacman", + "VESRUK_FSR_pacman", + "VESSAR_FSR_pacman", + "VETMIS_FSR_pacman", + "VETSOE_FSR_pacman", + "VETSUK_FSR_pacman", + "VETTAR_FSR_pacman", + "VETTIY_ion_pacman", + "VETTIZ_FSR_pacman", + "VETVAS_FSR_pacman", + "VEVJUE_FSR_pacman", + "VEWDAF_FSR_pacman", + "VEWKUF_FSR_pacman", + "VEWLAM_FSR_pacman", + "VEXTUO_ASR_pacman", + "VEXTUO_FSR_pacman", + "VEXVAW_ASR_pacman", + "VEXVAW_FSR_pacman", + "VEXYON_FSR_pacman", + "VICBUH_ASR_pacman", + "VICBUH_FSR_pacman", + "VIDVUB_FSR_pacman", + "VIDWIQ_FSR_pacman", + "VIFPUY06_ASR_pacman", + "VIFPUY06_FSR_pacman", + "VIGSEN_ion_pacman", + "VIHFOK_FSR_pacman", + "VIJNIN_ASR_pacman", + "VIJNIN_FSR_pacman", + "VIKBUP_ASR_pacman", + "VIKBUP_FSR_pacman", + "VIKQEP_ASR_pacman", + "VIKQEP_FSR_pacman", + "VIKQIT_ASR_pacman", + "VIKQIT_FSR_pacman", + "VIKTOB_FSR_pacman", + "VILDUT_ASR_pacman", + "VILDUT_FSR_pacman", + "VILFAB_ASR_pacman", + "VILFAB_FSR_pacman", + "VILXUK_ASR_pacman", + "VILXUK_FSR_pacman", + "VIMMAJ_FSR_pacman", + "VIMZUQ01_FSR_pacman", + "VIMZUQ02_FSR_pacman", + "VIMZUQ03_FSR_pacman", + "VIMZUQ04_FSR_pacman", + "VIMZUQ05_FSR_pacman", + "VIMZUQ06_FSR_pacman", + "VIMZUQ_FSR_pacman", + "VINROZ_ion_pacman", + "VIQYUT01_ASR_pacman", + "VIQYUT01_FSR_pacman", + "VIQYUT_ASR_pacman", + "VIQYUT_FSR_pacman", + "VIRPOC_FSR_pacman", + "VISGOU_FSR_pacman", + "VISQOH_ASR_pacman", + "VISQOH_FSR_pacman", + "VISQUN_ASR_pacman", + "VISQUN_FSR_pacman", + "VISRAU_ASR_pacman", + "VISRAU_FSR_pacman", + "VISSOJ_ASR_pacman", + "VISSOJ_FSR_pacman", + "VISTUM_ASR_pacman", + "VISTUM_FSR_pacman", + "VITHOX_ASR_pacman", + "VITHOX_FSR_pacman", + "VITVAZ_FSR_pacman", + "VITYOO_FSR_pacman", + "VIWHUH_FSR_pacman", + "VIWQUP_ASR_pacman", + "VIWQUP_FSR_pacman", + "VIWZIN_ASR_pacman", + "VIWZIN_FSR_pacman", + "VIWZOT_FSR_pacman", + "VIWZUZ_FSR_pacman", + "VIXPUP02_FSR_pacman", + "VIXPUP_FSR_pacman", + "VIXWEF_FSR_pacman", + "VIYNEZ_FSR_pacman", + "VIYTAA_ion_pacman", + "VIZMUO_ASR_pacman", + "VIZMUO_FSR_pacman", + "VOFWAR_FSR_pacman", + "VOGPEO_FSR_pacman", + "VOHQIS_ion_pacman", + "VOKBUU_ASR_pacman", + "VOKBUU_FSR_pacman", + "VOKCAB_ASR_pacman", + "VOKCAB_FSR_pacman", + "VOKCEF_ASR_pacman", + "VOKCEF_FSR_pacman", + "VOKLUE_ASR_pacman", + "VOKLUE_FSR_pacman", + "VOKMEP_ASR_pacman", + "VOKMEP_FSR_pacman", + "VOKMIT_ASR_pacman", + "VOKMIT_FSR_pacman", + "VOKMOZ_ASR_pacman", + "VOKMOZ_FSR_pacman", + "VOKMUF_ASR_pacman", + "VOKMUF_FSR_pacman", + "VOKNAM_ASR_pacman", + "VOKNAM_FSR_pacman", + "VOKNEQ_ASR_pacman", + "VOKNEQ_FSR_pacman", + "VOKYIF_ASR_pacman", + "VOKYIF_FSR_pacman", + "VOLNUH_ASR_pacman", + "VOLNUH_FSR_pacman", + "VOLRAQ01_ASR_pacman", + "VOLRAQ01_FSR_pacman", + "VOMLIU_ASR_pacman", + "VOMLIU_FSR_pacman", + "VONCIM_FSR_pacman", + "VONCOS_FSR_pacman", + "VORFOA_FSR_pacman", + "VORHER_FSR_pacman", + "VOSVAC_ASR_pacman", + "VOSVAC_FSR_pacman", + "VOSVEG_FSR_pacman", + "VOTGUJ_ion_pacman", + "VOXRUY_FSR_pacman", + "VOXSAF_FSR_pacman", + "VOXTOT_FSR_pacman", + "VOXTUZ_ion_pacman", + "VOXYUE_ion_pacman", + "VUCFAD_FSR_pacman", + "VUGWUR_ion_pacman", + "VUGXEC_ion_pacman", + "VUJBEI_FSR_pacman", + "VUJBIM_FSR_pacman", + "VUJBOS_FSR_pacman", + "VUJWUT_ASR_pacman", + "VUJWUT_FSR_pacman", + "VUKJOC_FSR_pacman", + "VUMCIQ_ion_pacman", + "VUNPIG_ASR_pacman", + "VUNPIG_FSR_pacman", + "VUPWOV_ASR_pacman", + "VUPWOV_FSR_pacman", + "VUPWUB_ASR_pacman", + "VUPWUB_FSR_pacman", + "VUQKOI_FSR_pacman", + "VURLIF_ion_pacman", + "VUSJUP_ASR_pacman", + "VUSJUP_FSR_pacman", + "VUSKEA_ASR_pacman", + "VUSKEA_FSR_pacman", + "VUYTAN_FSR_pacman", + "VUZDEC_FSR_pacman", + "VUZDOM_FSR_pacman", + "WABVIF02_ion_pacman", + "WABVIF03_ion_pacman", + "WABWEC_ion_pacman", + "WADHUH_ASR_pacman", + "WADHUH_FSR_pacman", + "WADJAP_ASR_pacman", + "WADJAP_FSR_pacman", + "WADJET_ASR_pacman", + "WADJET_FSR_pacman", + "WAFKEU01_ASR_pacman", + "WAFKEU01_FSR_pacman", + "WAFKEU02_ASR_pacman", + "WAFKEU02_FSR_pacman", + "WAFKEU03_ASR_pacman", + "WAFKEU03_FSR_pacman", + "WAFKEU04_ASR_pacman", + "WAFKEU04_FSR_pacman", + "WAFKEU05_ASR_pacman", + "WAFKEU05_FSR_pacman", + "WAFKEU06_ASR_pacman", + "WAFKEU06_FSR_pacman", + "WAFKEU07_ASR_pacman", + "WAFKEU07_FSR_pacman", + "WAFKEU08_ASR_pacman", + "WAFKEU08_FSR_pacman", + "WAFKEU_ASR_pacman", + "WAFKEU_FSR_pacman", + "WAFLIB_FSR_pacman", + "WAGQAY_FSR_pacman", + "WAHGAQ_ASR_pacman", + "WAHGAQ_FSR_pacman", + "WAHKOI_ASR_pacman", + "WAHKOI_FSR_pacman", + "WAHRIJ_ion_pacman", + "WAHROP_ion_pacman", + "WAJDUJ_ASR_pacman", + "WAJDUJ_FSR_pacman", + "WAJHIA_ASR_pacman", + "WAJHIA_FSR_pacman", + "WAJHOG_FSR_pacman", + "WAJHUM_ASR_pacman", + "WAJHUM_FSR_pacman", + "WAJJAU_ASR_pacman", + "WAJJAU_FSR_pacman", + "WAJJEY01_ASR_pacman", + "WAJJEY01_FSR_pacman", + "WAJJEY_ASR_pacman", + "WAJJEY_FSR_pacman", + "WAJJOI01_ASR_pacman", + "WAJJOI01_FSR_pacman", + "WAJJOI_ASR_pacman", + "WAJJOI_FSR_pacman", + "WAKHUO_ASR_pacman", + "WAKHUO_FSR_pacman", + "WAKTOS_ion_pacman", + "WAMREJ_FSR_pacman", + "WANGUR_ASR_pacman", + "WANGUR_FSR_pacman", + "WANHAX_FSR_pacman", + "WANHEB_FSR_pacman", + "WANHIF_FSR_pacman", + "WANHOL_FSR_pacman", + "WANHUR_FSR_pacman", + "WAQFAX_FSR_pacman", + "WAQKUX_FSR_pacman", + "WAQTAM_ASR_pacman", + "WAQTAM_FSR_pacman", + "WAQZEW_ASR_pacman", + "WAQZEW_FSR_pacman", + "WARFAY_ASR_pacman", + "WARFAY_FSR_pacman", + "WARXUL_FSR_pacman", + "WASKIN_FSR_pacman", + "WAXNOB_FSR_pacman", + "WAXPAP_FSR_pacman", + "WAYMAM_FSR_pacman", + "WAYMEQ_FSR_pacman", + "WAYMIU_FSR_pacman", + "WAYMOA_FSR_pacman", + "WEBGIX_ion_pacman", + "WEBJIY_FSR_pacman", + "WEBJOE_FSR_pacman", + "WEBJUK_FSR_pacman", + "WEBKIZ_ASR_pacman", + "WEBKIZ_FSR_pacman", + "WEBKOF_ASR_pacman", + "WEBKOF_FSR_pacman", + "WEBQOL_ion_pacman", + "WEBTOP_ASR_pacman", + "WEBTOP_FSR_pacman", + "WEFSUW01_ASR_pacman", + "WEFSUW01_FSR_pacman", + "WEGJEB_FSR_pacman", + "WEHHEY_FSR_pacman", + "WEHHIC_FSR_pacman", + "WEHHOI_FSR_pacman", + "WEHHUO_FSR_pacman", + "WEHJAW_FSR_pacman", + "WEHJEA_FSR_pacman", + "WEHJIE_FSR_pacman", + "WEHJUQ_FSR_pacman", + "WEHQEG_ion_pacman", + "WEJPOT_FSR_pacman", + "WEJZIY_FSR_pacman", + "WEKWIT_ASR_pacman", + "WEKWIT_FSR_pacman", + "WELMUZ_ASR_pacman", + "WELMUZ_FSR_pacman", + "WELNUA_ASR_pacman", + "WELNUA_FSR_pacman", + "WELTOX_ion_pacman", + "WEMFUR_ASR_pacman", + "WEMFUR_FSR_pacman", + "WEMGAY_ASR_pacman", + "WEMGAY_FSR_pacman", + "WENSOA_FSR_pacman", + "WEPRUH_ASR_pacman", + "WEPRUH_FSR_pacman", + "WERDAB_FSR_pacman", + "WERRUK_FSR_pacman", + "WESGEK_FSR_pacman", + "WESGIO_FSR_pacman", + "WESGOU_FSR_pacman", + "WETFUZ_FSR_pacman", + "WETPES_FSR_pacman", + "WEVFIQ_FSR_pacman", + "WEVQOD01_FSR_pacman", + "WEYKAQ_ASR_pacman", + "WEYKAQ_FSR_pacman", + "WEYQAU_ion_pacman", + "WEYREA_FSR_pacman", + "WEYRIE_ASR_pacman", + "WEYRIE_FSR_pacman", + "WIBYEO_ASR_pacman", + "WIBYEO_FSR_pacman", + "WICBAP_ASR_pacman", + "WICBAP_FSR_pacman", + "WICSAG_FSR_pacman", + "WICSOU_FSR_pacman", + "WICSUA_FSR_pacman", + "WIDWOX_FSR_pacman", + "WIGRUD_ASR_pacman", + "WIGRUD_FSR_pacman", + "WIGSAK_ASR_pacman", + "WIGSAK_FSR_pacman", + "WIJRIT_FSR_pacman", + "WIJXAQ_ASR_pacman", + "WIJXAQ_FSR_pacman", + "WIJXEU_FSR_pacman", + "WIKGII_FSR_pacman", + "WILNEM01_ASR_pacman", + "WILNEM01_FSR_pacman", + "WILYID_ASR_pacman", + "WILYID_FSR_pacman", + "WIMWIA_ion_pacman", + "WIPCOQ_FSR_pacman", + "WIRKOZ_ASR_pacman", + "WIRKOZ_FSR_pacman", + "WISCAF_FSR_pacman", + "WISNAR_FSR_pacman", + "WISNEV_FSR_pacman", + "WISTID_FSR_pacman", + "WITKIV_FSR_pacman", + "WITLOC_ASR_pacman", + "WITLOC_FSR_pacman", + "WIVRIE_FSR_pacman", + "WIWQOI_ion_pacman", + "WIWQUO_ion_pacman", + "WIZDIV_ASR_pacman", + "WIZDIV_FSR_pacman", + "WIZFES_ASR_pacman", + "WIZFES_FSR_pacman", + "WIZFOD_ASR_pacman", + "WIZFOD_FSR_pacman", + "WIZMAV01_ASR_pacman", + "WIZMAV01_FSR_pacman", + "WIZMAV03_ASR_pacman", + "WIZMAV03_FSR_pacman", + "WOBHOL_FSR_pacman", + "WOBMIL01_ASR_pacman", + "WOBMIL01_FSR_pacman", + "WOBMIL03_ASR_pacman", + "WOBMIL03_FSR_pacman", + "WOBMIL_ASR_pacman", + "WOBMIL_FSR_pacman", + "WODFOL_ASR_pacman", + "WODFOL_FSR_pacman", + "WODJUX_ASR_pacman", + "WODJUX_FSR_pacman", + "WOHCOM_ASR_pacman", + "WOHCOM_FSR_pacman", + "WOHPIU_ASR_pacman", + "WOHPIU_FSR_pacman", + "WOHPIV_FSR_pacman", + "WOHPOB_FSR_pacman", + "WOHTUK_ASR_pacman", + "WOHTUK_FSR_pacman", + "WOJGEI_ASR_pacman", + "WOJGEI_FSR_pacman", + "WOLBOR_FSR_pacman", + "WOLROF_ASR_pacman", + "WOLROF_FSR_pacman", + "WOMXED_FSR_pacman", + "WONJUG_ASR_pacman", + "WONJUG_FSR_pacman", + "WOPSAX02_ASR_pacman", + "WOPSAX02_FSR_pacman", + "WOPSAX_ASR_pacman", + "WOPSAX_FSR_pacman", + "WOPSOL01_FSR_pacman", + "WOPSOL_FSR_pacman", + "WOQRUR_ASR_pacman", + "WOQRUR_FSR_pacman", + "WOQVAB_ASR_pacman", + "WOQVAB_FSR_pacman", + "WORKOF_FSR_pacman", + "WORKUL_FSR_pacman", + "WORLAS_FSR_pacman", + "WOSGUI_ASR_pacman", + "WOSGUI_FSR_pacman", + "WOSPEC_ASR_pacman", + "WOSPEC_FSR_pacman", + "WOSPOM_ASR_pacman", + "WOSPOM_FSR_pacman", + "WOSQAZ_ASR_pacman", + "WOSQAZ_FSR_pacman", + "WOTVOT_FSR_pacman", + "WOXTIP_ASR_pacman", + "WOXTIP_FSR_pacman", + "WOXTOV_ASR_pacman", + "WOXTOV_FSR_pacman", + "WOXTUB_ASR_pacman", + "WOXTUB_FSR_pacman", + "WOXVEN_FSR_pacman", + "WOXVIR_FSR_pacman", + "WOXVOX_ion_pacman", + "WOYHUP_FSR_pacman", + "WOYJAX_FSR_pacman", + "WOYJEB_FSR_pacman", + "WOYJID_ion_pacman", + "WOYJIF_FSR_pacman", + "WOYJOL_FSR_pacman", + "WOYWEO_ASR_pacman", + "WOYWEO_FSR_pacman", + "WOYWIS_FSR_pacman", + "WOYWOY_ion_pacman", + "WUCJIQ_FSR_pacman", + "WUDTUM_FSR_pacman", + "WUDVAU_ASR_pacman", + "WUDVAU_FSR_pacman", + "WUDZEC_ASR_pacman", + "WUDZEC_FSR_pacman", + "WUGPUL_FSR_pacman", + "WUGQAS_FSR_pacman", + "WUHDAG_ASR_pacman", + "WUHDAG_FSR_pacman", + "WUJFUD_ASR_pacman", + "WUJFUD_FSR_pacman", + "WUJPIC_ion_pacman", + "WUMLIB_ASR_pacman", + "WUMLIB_FSR_pacman", + "WUNTIK_ASR_pacman", + "WUNTIK_FSR_pacman", + "WUPMEB_ASR_pacman", + "WUPMEB_FSR_pacman", + "WUSFUO_ASR_pacman", + "WUSFUO_FSR_pacman", + "WUTGUQ_ASR_pacman", + "WUTGUQ_FSR_pacman", + "WUTHAX_ASR_pacman", + "WUTHAX_FSR_pacman", + "WUTHEB_ASR_pacman", + "WUTHEB_FSR_pacman", + "WUTHIF_ASR_pacman", + "WUTHIF_FSR_pacman", + "WUTHOL_ASR_pacman", + "WUTHOL_FSR_pacman", + "WUVFIE_ASR_pacman", + "WUVFIE_FSR_pacman", + "WUXDOK_ASR_pacman", + "WUXDOK_FSR_pacman", + "WUXZAS_FSR_pacman", + "WUYNOV_ASR_pacman", + "WUYNOV_FSR_pacman", + "WUYWIY_FSR_pacman", + "WUYWOE_FSR_pacman", + "WUYXAR_FSR_pacman", + "WUYXIZ_FSR_pacman", + "WUZBUQ_ASR_pacman", + "WUZBUQ_FSR_pacman", + "WUZGAB_FSR_pacman", + "WUZGEF01_ASR_pacman", + "WUZGEF01_FSR_pacman", + "XACYAB_ASR_pacman", + "XACYAB_FSR_pacman", + "XADCEM_ASR_pacman", + "XADCEM_FSR_pacman", + "XADHIV_ASR_pacman", + "XADHIV_FSR_pacman", + "XAFFAN_FSR_pacman", + "XAFFER_FSR_pacman", + "XAFFIV_FSR_pacman", + "XAFFOB_FSR_pacman", + "XAFFUH_FSR_pacman", + "XAFTUX_FSR_pacman", + "XAFVAF_FSR_pacman", + "XAHNON_FSR_pacman", + "XAHNUT_FSR_pacman", + "XAHPAZ_FSR_pacman", + "XAHPED_FSR_pacman", + "XAHPIH_FSR_pacman", + "XAHPON_FSR_pacman", + "XAHPUT_FSR_pacman", + "XAHPUU_ion_pacman", + "XAHPUV_FSR_pacman", + "XAHQAA_FSR_pacman", + "XAHROQ_ASR_pacman", + "XAHROQ_FSR_pacman", + "XAJMON_ASR_pacman", + "XAJMON_FSR_pacman", + "XAKCUK_ASR_pacman", + "XAKCUK_FSR_pacman", + "XAKLIH_ion_pacman", + "XAKYUE_FSR_pacman", + "XAKZAL_FSR_pacman", + "XAKZEP_FSR_pacman", + "XAKZOZ_FSR_pacman", + "XALPUZ_ASR_pacman", + "XALPUZ_FSR_pacman", + "XALTOV_ASR_pacman", + "XALTOV_FSR_pacman", + "XALXUF01_FSR_pacman", + "XALXUF_FSR_pacman", + "XAMDUM01_FSR_pacman", + "XAMDUM02_FSR_pacman", + "XAMDUM03_FSR_pacman", + "XAMDUM04_FSR_pacman", + "XAMDUM05_FSR_pacman", + "XAMDUM06_FSR_pacman", + "XAMDUM07_FSR_pacman", + "XAMDUM_FSR_pacman", + "XAMHAW_ASR_pacman", + "XAMHAW_FSR_pacman", + "XAMHEA_ASR_pacman", + "XAMHEA_FSR_pacman", + "XANKOO_ASR_pacman", + "XANKOO_FSR_pacman", + "XANKUU_ASR_pacman", + "XANKUU_FSR_pacman", + "XANLEF_ASR_pacman", + "XANLEF_FSR_pacman", + "XANLIJ_ASR_pacman", + "XANLIJ_FSR_pacman", + "XANLOP_ASR_pacman", + "XANLOP_FSR_pacman", + "XANMIJ_ASR_pacman", + "XANMIJ_FSR_pacman", + "XANMUX01_ion_pacman", + "XANMUX02_ion_pacman", + "XANMUX03_ion_pacman", + "XANMUX04_ion_pacman", + "XANMUX05_ion_pacman", + "XANMUX06_ion_pacman", + "XANMUX07_ion_pacman", + "XANMUX08_ion_pacman", + "XANMUX_ion_pacman", + "XANYEU_ion_pacman", + "XANYUK_FSR_pacman", + "XANZAQ05_ion_pacman", + "XANZAQ06_ion_pacman", + "XANZAQ07_ion_pacman", + "XANZAQ08_ion_pacman", + "XANZAQ_ion_pacman", + "XAPSOY_ASR_pacman", + "XAPSOY_FSR_pacman", + "XARDEC_FSR_pacman", + "XARDIG_FSR_pacman", + "XARDOM_FSR_pacman", + "XASNUD_FSR_pacman", + "XASPEP_FSR_pacman", + "XASSOC_ion_pacman", + "XATZOK_FSR_pacman", + "XAVKIR_FSR_pacman", + "XAWDUX_ASR_pacman", + "XAWDUX_FSR_pacman", + "XAWVUN_FSR_pacman", + "XAWYAY_ASR_pacman", + "XAWYAY_FSR_pacman", + "XAYTAW_ASR_pacman", + "XAYTAW_FSR_pacman", + "XEBHOC_FSR_pacman", + "XEBSIJ_ASR_pacman", + "XEBSIJ_FSR_pacman", + "XEBSOP_ASR_pacman", + "XEBSOP_FSR_pacman", + "XEBTAC_ASR_pacman", + "XEBTAC_FSR_pacman", + "XEDCUI_ASR_pacman", + "XEDCUI_FSR_pacman", + "XEDDET_FSR_pacman", + "XEDHAR_ASR_pacman", + "XEDHAR_FSR_pacman", + "XEDPON01_FSR_pacman", + "XEFKOI_ion_pacman", + "XEFXEO_ASR_pacman", + "XEFXEO_FSR_pacman", + "XEFXIS_ASR_pacman", + "XEFXIS_FSR_pacman", + "XEFXOY_ASR_pacman", + "XEFXOY_FSR_pacman", + "XEGROT_FSR_pacman", + "XEGSOU01_ASR_pacman", + "XEGSOU_ASR_pacman", + "XEGSOU_FSR_pacman", + "XEGTOV_ASR_pacman", + "XEGTOV_FSR_pacman", + "XEGTUB_ASR_pacman", + "XEGVAJ01_ASR_pacman", + "XEGVAJ01_FSR_pacman", + "XEGVAJ_ASR_pacman", + "XEGVAJ_FSR_pacman", + "XEGVIR01_ASR_pacman", + "XEGVIR01_FSR_pacman", + "XEGVIR_ASR_pacman", + "XEGWEO_ASR_pacman", + "XEGWEO_FSR_pacman", + "XEGWIS_ASR_pacman", + "XEGXAL_ASR_pacman", + "XEGXUF_ASR_pacman", + "XEGXUF_FSR_pacman", + "XEGYEQ_ASR_pacman", + "XEGYEQ_FSR_pacman", + "XEHJIG_ASR_pacman", + "XEHJIG_FSR_pacman", + "XEJVOZ_ASR_pacman", + "XEJVOZ_FSR_pacman", + "XEKDAW_FSR_pacman", + "XEKYOF_FSR_pacman", + "XELLOT_FSR_pacman", + "XELVES_ion_pacman", + "XEMKOS_FSR_pacman", + "XEMWAQ_ASR_pacman", + "XEMWAQ_FSR_pacman", + "XENDIH_FSR_pacman", + "XENZUN_ASR_pacman", + "XENZUN_FSR_pacman", + "XEPRAO_FSR_pacman", + "XERJOV_ASR_pacman", + "XERJOV_FSR_pacman", + "XESKEN_FSR_pacman", + "XEWYOQ_ion_pacman", + "XEWZAD_FSR_pacman", + "XEYMAR_FSR_pacman", + "XEZNIC_ASR_pacman", + "XEZNIC_FSR_pacman", + "XIBZUF_FSR_pacman", + "XICKOL_ion_pacman", + "XICNOO01_FSR_pacman", + "XICNOO02_FSR_pacman", + "XICNOO_FSR_pacman", + "XICTIP_ASR_pacman", + "XICTIP_FSR_pacman", + "XICYAL_FSR_pacman", + "XICYEP_FSR_pacman", + "XICYER_ASR_pacman", + "XICYER_FSR_pacman", + "XICYIT_FSR_pacman", + "XICYUF_FSR_pacman", + "XICZAM_FSR_pacman", + "XIDMED_FSR_pacman", + "XIGNAG_ASR_pacman", + "XIGNAG_FSR_pacman", + "XIHCUN_ASR_pacman", + "XIHCUN_FSR_pacman", + "XIJJEH_FSR_pacman", + "XIJNUA_ASR_pacman", + "XIJNUA_FSR_pacman", + "XIJSUH_FSR_pacman", + "XIJVIY02_ASR_pacman", + "XIJVIY02_FSR_pacman", + "XIKHOS_ASR_pacman", + "XIKHOS_FSR_pacman", + "XILDOO_FSR_pacman", + "XILLOW_FSR_pacman", + "XILPER_ASR_pacman", + "XILPER_FSR_pacman", + "XILPIV_ASR_pacman", + "XILPIV_FSR_pacman", + "XILSUI_FSR_pacman", + "XILTAP_FSR_pacman", + "XILTEV_ASR_pacman", + "XILTEV_FSR_pacman", + "XILVEV_ASR_pacman", + "XILVEV_FSR_pacman", + "XIMJOV_ion_pacman", + "XIMJUB_ion_pacman", + "XIMMAK_ASR_pacman", + "XIMMAK_FSR_pacman", + "XIMNOZ_FSR_pacman", + "XINLEO_ASR_pacman", + "XINLEO_FSR_pacman", + "XINQAQ_FSR_pacman", + "XINQEU_FSR_pacman", + "XINQIY_ASR_pacman", + "XINQIY_FSR_pacman", + "XINRAP_FSR_pacman", + "XIQQUN_FSR_pacman", + "XIRWEB_ASR_pacman", + "XIRWEB_FSR_pacman", + "XISDIO_FSR_pacman", + "XISDOU_FSR_pacman", + "XISDUA_FSR_pacman", + "XISLOC_ASR_pacman", + "XISLOC_FSR_pacman", + "XISLUI_ASR_pacman", + "XISLUI_FSR_pacman", + "XITMUK_ASR_pacman", + "XITMUK_FSR_pacman", + "XITYEF_FSR_pacman", + "XITYOP_FSR_pacman", + "XITZIK_ASR_pacman", + "XITZIK_FSR_pacman", + "XIVBAI_FSR_pacman", + "XIVGUI_FSR_pacman", + "XIVTED_ASR_pacman", + "XIVTED_FSR_pacman", + "XIWMUN_ion_pacman", + "XIWNUQ_ASR_pacman", + "XIWNUQ_FSR_pacman", + "XIXCIT01_ASR_pacman", + "XIXCIT01_FSR_pacman", + "XIXCIT_ASR_pacman", + "XIXCIT_FSR_pacman", + "XIZCOA_ASR_pacman", + "XIZCOA_FSR_pacman", + "XIZCUG_ASR_pacman", + "XIZCUG_FSR_pacman", + "XIZDAN_ASR_pacman", + "XIZDAN_FSR_pacman", + "XIZDER_ASR_pacman", + "XIZDER_FSR_pacman", + "XIZDIV_ASR_pacman", + "XIZDIV_FSR_pacman", + "XOBBOI_ASR_pacman", + "XOBBOI_FSR_pacman", + "XOBDUO_ion_pacman", + "XOBYOG_ASR_pacman", + "XOBYOG_FSR_pacman", + "XOCQIS_ASR_pacman", + "XOCQIS_FSR_pacman", + "XOCRIT_ASR_pacman", + "XOCRIT_FSR_pacman", + "XODMUB_FSR_pacman", + "XODNAI_FSR_pacman", + "XODPUD_FSR_pacman", + "XODQAK_ASR_pacman", + "XODQAK_FSR_pacman", + "XOFYOI_ASR_pacman", + "XOFYOI_FSR_pacman", + "XOGQOB_FSR_pacman", + "XOGQUH_ASR_pacman", + "XOGQUH_FSR_pacman", + "XOGZUR_ASR_pacman", + "XOGZUR_FSR_pacman", + "XOHLEM_FSR_pacman", + "XOJPES_ion_pacman", + "XOJPIW_ASR_pacman", + "XOJPIW_FSR_pacman", + "XOKGAI_ASR_pacman", + "XOKGAI_FSR_pacman", + "XOKGEM_ASR_pacman", + "XOKGEM_FSR_pacman", + "XOKHIP_FSR_pacman", + "XOKHIQ_ASR_pacman", + "XOKHIQ_FSR_pacman", + "XOLGEM_FSR_pacman", + "XOLSOI_ASR_pacman", + "XOLSOI_FSR_pacman", + "XOMHEO_FSR_pacman", + "XOMHIS_FSR_pacman", + "XOMSUP_ASR_pacman", + "XOMSUP_FSR_pacman", + "XONLES01_FSR_pacman", + "XONLES_FSR_pacman", + "XOPKUL01_ASR_pacman", + "XOPKUL01_FSR_pacman", + "XOPLOE_FSR_pacman", + "XOPVOO_ASR_pacman", + "XOPVOO_FSR_pacman", + "XOPVUU_ASR_pacman", + "XOPVUU_FSR_pacman", + "XORQAY_ASR_pacman", + "XORQAY_FSR_pacman", + "XOTSEG_FSR_pacman", + "XOTSIK_FSR_pacman", + "XOTYUD_ASR_pacman", + "XOTYUD_FSR_pacman", + "XOVPUU_FSR_pacman", + "XOVQAB_FSR_pacman", + "XOVQEF_FSR_pacman", + "XOVQIJ_FSR_pacman", + "XOVRAE_FSR_pacman", + "XOXCAP_ASR_pacman", + "XOXCAP_FSR_pacman", + "XUBGUY_FSR_pacman", + "XUCNOZ_FSR_pacman", + "XUDNUH_FSR_pacman", + "XUDPAP_ASR_pacman", + "XUDPAP_FSR_pacman", + "XUDPET_FSR_pacman", + "XUDPIX_FSR_pacman", + "XUDPOD_FSR_pacman", + "XUDPUJ_ASR_pacman", + "XUDPUJ_FSR_pacman", + "XUDQAQ_ASR_pacman", + "XUDQAQ_FSR_pacman", + "XUDQEU_ASR_pacman", + "XUDQEU_FSR_pacman", + "XUFWAX_FSR_pacman", + "XUFWEB_FSR_pacman", + "XUFWIF_FSR_pacman", + "XUFWOL_FSR_pacman", + "XUGROI_FSR_pacman", + "XUGSUO_ASR_pacman", + "XUGSUO_FSR_pacman", + "XUHMUL_FSR_pacman", + "XUJBEM_FSR_pacman", + "XUJBIQ_FSR_pacman", + "XUJBOW_FSR_pacman", + "XULGIW_ASR_pacman", + "XULGIW_FSR_pacman", + "XUMNAW_ASR_pacman", + "XUMNAW_FSR_pacman", + "XUMNIE_ASR_pacman", + "XUMNIE_FSR_pacman", + "XUNJAT_ASR_pacman", + "XUNJAT_FSR_pacman", + "XUNJIA_ASR_pacman", + "XUNJIA_FSR_pacman", + "XUNJOG_ASR_pacman", + "XUNJOG_FSR_pacman", + "XUNTEH_ASR_pacman", + "XUNTEH_FSR_pacman", + "XUNVAF_FSR_pacman", + "XUPGIA_ASR_pacman", + "XUPGIA_FSR_pacman", + "XUPQUW01_ASR_pacman", + "XUPQUW01_FSR_pacman", + "XUPQUW_ASR_pacman", + "XUPQUW_FSR_pacman", + "XUQYUG_ASR_pacman", + "XUQYUG_FSR_pacman", + "XURFIC_ASR_pacman", + "XURFIC_FSR_pacman", + "XUSZAP_FSR_pacman", + "XUSZET_FSR_pacman", + "XUTQEI_FSR_pacman", + "XUVPIP_ASR_pacman", + "XUVPIP_FSR_pacman", + "XUVPOV_ASR_pacman", + "XUVPOV_FSR_pacman", + "XUVRIR_ASR_pacman", + "XUVRIR_FSR_pacman", + "XUWLUZ_ASR_pacman", + "XUWLUZ_FSR_pacman", + "XUWMAG_FSR_pacman", + "XUWMEK_FSR_pacman", + "XUWMIO_FSR_pacman", + "YABHER_FSR_pacman", + "YABHIV_FSR_pacman", + "YACWAC_ASR_pacman", + "YACWAC_FSR_pacman", + "YADGIW_ASR_pacman", + "YADGIW_FSR_pacman", + "YAFJEX_FSR_pacman", + "YAFXAI_ASR_pacman", + "YAFXAI_FSR_pacman", + "YAFXEM01_ASR_pacman", + "YAFXEM01_FSR_pacman", + "YAFXEM02_ASR_pacman", + "YAFXEM02_FSR_pacman", + "YAGHUM_ASR_pacman", + "YAGHUM_FSR_pacman", + "YAKCUM_FSR_pacman", + "YAKROV_FSR_pacman", + "YAMPEL_ion_pacman", + "YAPHIK_FSR_pacman", + "YAPLIM_ASR_pacman", + "YAPLIM_FSR_pacman", + "YAPLOS_ASR_pacman", + "YAPLOS_FSR_pacman", + "YAPLUY_ASR_pacman", + "YAPLUY_FSR_pacman", + "YAPMAF_FSR_pacman", + "YAPVAQ_FSR_pacman", + "YAQBAX_FSR_pacman", + "YARMEM_FSR_pacman", + "YARXEX_ASR_pacman", + "YARXEX_FSR_pacman", + "YARZEZ01_ion_pacman", + "YARZEZ_ion_pacman", + "YASLUC_ASR_pacman", + "YASLUC_FSR_pacman", + "YASMAJ_ASR_pacman", + "YASMAJ_FSR_pacman", + "YASVOG_FSR_pacman", + "YASVUM_FSR_pacman", + "YATDOP_ASR_pacman", + "YATDOP_FSR_pacman", + "YATGUY_ASR_pacman", + "YATGUY_FSR_pacman", + "YATVUN_ion_pacman", + "YATWAU_ion_pacman", + "YAVHIP_ASR_pacman", + "YAVHIP_FSR_pacman", + "YAVTUN_FSR_pacman", + "YAVVAV_ASR_pacman", + "YAVVAV_FSR_pacman", + "YAVVEZ_FSR_pacman", + "YAVZAX_ion_pacman", + "YAVZUT_FSR_pacman", + "YAWBAC_FSR_pacman", + "YAYRIC_FSR_pacman", + "YAYROI_FSR_pacman", + "YAZBUA_FSR_pacman", + "YAZWOL_ASR_pacman", + "YAZWOL_FSR_pacman", + "YEFTAH_ion_pacman", + "YEFTIP_ion_pacman", + "YEFTOV_ion_pacman", + "YEFTUB_ion_pacman", + "YEHGID_ASR_pacman", + "YEHGID_FSR_pacman", + "YEHNUY_ion_pacman", + "YEKHUU_FSR_pacman", + "YEKJEG_FSR_pacman", + "YEKROZ_ASR_pacman", + "YEKROZ_FSR_pacman", + "YEKXET_ASR_pacman", + "YEKXET_FSR_pacman", + "YEKXOD_FSR_pacman", + "YEKXUJ_FSR_pacman", + "YEKYIA_ASR_pacman", + "YEKYIA_FSR_pacman", + "YEKYOG_ASR_pacman", + "YEKYOG_FSR_pacman", + "YELWAR_ASR_pacman", + "YELWAR_FSR_pacman", + "YEMTER_FSR_pacman", + "YENROB_ion_pacman", + "YEPTOF01_ASR_pacman", + "YEPTOF01_FSR_pacman", + "YEPTOF_ASR_pacman", + "YEPTOF_FSR_pacman", + "YERPAQ_ASR_pacman", + "YERPAQ_FSR_pacman", + "YESPUL_ASR_pacman", + "YESPUL_FSR_pacman", + "YEVTUR_FSR_pacman", + "YEXCAJ_ASR_pacman", + "YEXCAJ_FSR_pacman", + "YEXCOW_ASR_pacman", + "YEXCOW_FSR_pacman", + "YEYBOV01_ASR_pacman", + "YEYBOV01_FSR_pacman", + "YEYBOV_ASR_pacman", + "YEYBOV_FSR_pacman", + "YEYCOW_ASR_pacman", + "YEYCOW_FSR_pacman", + "YEYDAJ_ASR_pacman", + "YEYDAJ_FSR_pacman", + "YEYKIA_ASR_pacman", + "YEYKIA_FSR_pacman", + "YEZZOW_ASR_pacman", + "YEZZOW_FSR_pacman", + "YIBJIG01_ASR_pacman", + "YIBJIG01_FSR_pacman", + "YIBJIG02_ASR_pacman", + "YIBJIG02_FSR_pacman", + "YIBJIG_ASR_pacman", + "YIBJIG_FSR_pacman", + "YIBLAA_ASR_pacman", + "YIBLAA_FSR_pacman", + "YIBXOZ_ASR_pacman", + "YIBXOZ_FSR_pacman", + "YICQOU_FSR_pacman", + "YIGKEH_FSR_pacman", + "YIGKIL_ASR_pacman", + "YIGKIL_FSR_pacman", + "YIGKUX_FSR_pacman", + "YIGLIM_FSR_pacman", + "YIJGEG_ASR_pacman", + "YIJGEG_FSR_pacman", + "YIJXOI_FSR_pacman", + "YIKJOT_FSR_pacman", + "YILJAG_ASR_pacman", + "YILJAG_FSR_pacman", + "YIMCIK_ASR_pacman", + "YIMCIK_FSR_pacman", + "YIMHEL_ASR_pacman", + "YIMHEL_FSR_pacman", + "YIMHIP_ASR_pacman", + "YIMHIP_FSR_pacman", + "YIMPOD_ASR_pacman", + "YIMPOD_FSR_pacman", + "YIMPUJ_ASR_pacman", + "YIMPUJ_FSR_pacman", + "YIMQAQ_ASR_pacman", + "YIMQAQ_FSR_pacman", + "YIMQEU_FSR_pacman", + "YIMQIY_FSR_pacman", + "YIMRIZ_ASR_pacman", + "YIMRIZ_FSR_pacman", + "YIMROF_ASR_pacman", + "YIMROF_FSR_pacman", + "YIMSAS_ASR_pacman", + "YIMSAS_FSR_pacman", + "YIMVID_FSR_pacman", + "YIPFIO_ASR_pacman", + "YIPFIO_FSR_pacman", + "YIQLAO_ion_pacman", + "YISGIU_FSR_pacman", + "YISGOA_FSR_pacman", + "YISHER_FSR_pacman", + "YISVEE_FSR_pacman", + "YITKEU_ASR_pacman", + "YITKEU_FSR_pacman", + "YITKIY_ASR_pacman", + "YITKIY_FSR_pacman", + "YIVTII_FSR_pacman", + "YIVWIL_ASR_pacman", + "YIVWIL_FSR_pacman", + "YIWLOF_ASR_pacman", + "YIWLOF_FSR_pacman", + "YIXPED_FSR_pacman", + "YIYBAM_FSR_pacman", + "YIYBEQ_FSR_pacman", + "YIYBIU_FSR_pacman", + "YIZBUH_ASR_pacman", + "YIZBUH_FSR_pacman", + "YOCGED_ASR_pacman", + "YOCGED_FSR_pacman", + "YOCNAH_FSR_pacman", + "YOCNEL_ASR_pacman", + "YOCNEL_FSR_pacman", + "YOCNIP_ASR_pacman", + "YOCNIP_FSR_pacman", + "YOCNOV_ASR_pacman", + "YOCNOV_FSR_pacman", + "YODJEI_ASR_pacman", + "YODJEI_FSR_pacman", + "YODRAM_FSR_pacman", + "YODWOF_FSR_pacman", + "YODWUL_FSR_pacman", + "YOFWUO_ion_pacman", + "YOGHAF_ASR_pacman", + "YOGHAF_FSR_pacman", + "YOGKEM_FSR_pacman", + "YOGKOW_FSR_pacman", + "YOGLOY_ASR_pacman", + "YOGLOY_FSR_pacman", + "YOGLUE_ASR_pacman", + "YOGLUE_FSR_pacman", + "YOKZEG_ASR_pacman", + "YOKZEG_FSR_pacman", + "YOKZIK_ASR_pacman", + "YOKZIK_FSR_pacman", + "YOKZOQ_FSR_pacman", + "YOMNIZ_ion_pacman", + "YONNAR_FSR_pacman", + "YOPSUS_ASR_pacman", + "YOPSUS_FSR_pacman", + "YORCEP_ASR_pacman", + "YORCEP_FSR_pacman", + "YORCIT_ASR_pacman", + "YORCIT_FSR_pacman", + "YORGIX_ASR_pacman", + "YORGIX_FSR_pacman", + "YORGOD_ASR_pacman", + "YORGOD_FSR_pacman", + "YOTHEW_ASR_pacman", + "YOTHEW_FSR_pacman", + "YOTROQ_ASR_pacman", + "YOTROQ_FSR_pacman", + "YOVBAP_ASR_pacman", + "YOVBAP_FSR_pacman", + "YOVFUM_ASR_pacman", + "YOVFUM_FSR_pacman", + "YOYCEV_ion_pacman", + "YOYNOR_ion_pacman", + "YOYQAG_ion_pacman", + "YOYWIU_ASR_pacman", + "YOYWIU_FSR_pacman", + "YOYYUI_FSR_pacman", + "YOYZAP_ASR_pacman", + "YOYZAP_FSR_pacman", + "YOYZET_ASR_pacman", + "YOYZET_FSR_pacman", + "YOZBAS_FSR_pacman", + "YOZBOF01_ASR_pacman", + "YOZBOF01_FSR_pacman", + "YOZBUL01_ASR_pacman", + "YOZBUL01_FSR_pacman", + "YOZDOJ_ASR_pacman", + "YOZDOJ_FSR_pacman", + "YOZNAE01_FSR_pacman", + "YOZQEK_FSR_pacman", + "YUBLIT_ASR_pacman", + "YUBLIT_FSR_pacman", + "YUBSUL_ASR_pacman", + "YUBSUL_FSR_pacman", + "YUBTUM_ion_pacman", + "YUCGEJ_ASR_pacman", + "YUCGEJ_FSR_pacman", + "YUCGOT_ASR_pacman", + "YUCGOT_FSR_pacman", + "YUDDEH_FSR_pacman", + "YUGLES_FSR_pacman", + "YUGZEG_ASR_pacman", + "YUGZEG_FSR_pacman", + "YUGZIK_ASR_pacman", + "YUGZIK_FSR_pacman", + "YUJCOX_FSR_pacman", + "YUKCAJ_ion_pacman", + "YUKTUU08_ion_pacman", + "YUKTUU11_ion_pacman", + "YUKTUU12_ion_pacman", + "YUKVOQ08_ion_pacman", + "YUKVOQ10_ion_pacman", + "YUKVOQ11_ion_pacman", + "YUKVOQ12_ion_pacman", + "YUKVOQ13_ion_pacman", + "YUKVOQ14_ion_pacman", + "YUKVOQ15_ion_pacman", + "YUKVOQ16_ion_pacman", + "YUKVOQ17_ion_pacman", + "YUKVOQ18_ion_pacman", + "YUMFUJ_FSR_pacman", + "YUMPAA_ASR_pacman", + "YUMPAA_FSR_pacman", + "YUNJOI_ASR_pacman", + "YUNJOI_FSR_pacman", + "YUPFIA_ASR_pacman", + "YUPFIA_FSR_pacman", + "YUPSIM_ASR_pacman", + "YUPSIM_FSR_pacman", + "YUQQEI_ASR_pacman", + "YUQQEI_FSR_pacman", + "YUSWEP_FSR_pacman", + "YUVNOV_ASR_pacman", + "YUVNOV_FSR_pacman", + "YUWHOO_FSR_pacman", + "YUWXUM_ASR_pacman", + "YUXMUZ_ion_pacman", + "YUXQIS_ASR_pacman", + "YUXQIS_FSR_pacman", + "YUXQOY_ASR_pacman", + "YUXQOY_FSR_pacman", + "YUZBOM_ASR_pacman", + "YUZBOM_FSR_pacman", + "YUZPEQ_FSR_pacman", + "YUZPOA_FSR_pacman", + "YUZRAO_FSR_pacman", + "YUZYAU_ASR_pacman", + "YUZYAU_FSR_pacman", + "ZACHET_FSR_pacman", + "ZACSAB_ASR_pacman", + "ZACSAB_FSR_pacman", + "ZADRII_ion_pacman", + "ZADWIN_ASR_pacman", + "ZADWIN_FSR_pacman", + "ZAFROR_ion_pacman", + "ZAFXAI_FSR_pacman", + "ZAGFOF_ASR_pacman", + "ZAGFOF_FSR_pacman", + "ZAGYUE_ASR_pacman", + "ZAGYUE_FSR_pacman", + "ZAHJOL_ASR_pacman", + "ZAHJOL_FSR_pacman", + "ZAHKOL_FSR_pacman", + "ZAHKUR_ASR_pacman", + "ZAHKUR_FSR_pacman", + "ZAHLAY_FSR_pacman", + "ZAHLEC_FSR_pacman", + "ZAHLIG_FSR_pacman", + "ZALFAW_ASR_pacman", + "ZALFAW_FSR_pacman", + "ZALLAC_ASR_pacman", + "ZALLAC_FSR_pacman", + "ZAQWEW_FSR_pacman", + "ZARLEL_FSR_pacman", + "ZARLIP_FSR_pacman", + "ZARLOV_FSR_pacman", + "ZARLUB_ion_pacman", + "ZARTAP02_ASR_pacman", + "ZARTAP02_FSR_pacman", + "ZARTAP03_ASR_pacman", + "ZARTAP03_FSR_pacman", + "ZARTAP04_ASR_pacman", + "ZARTAP04_FSR_pacman", + "ZARTAP05_ASR_pacman", + "ZARTAP05_FSR_pacman", + "ZAWLEQ_ion_pacman", + "ZAXQOG_ion_pacman", + "ZAZSIG_FSR_pacman", + "ZEBSAE_ASR_pacman", + "ZEBSAE_FSR_pacman", + "ZECKID_ASR_pacman", + "ZECKID_FSR_pacman", + "ZECKOJ_ASR_pacman", + "ZECKOJ_FSR_pacman", + "ZEGBOF_ASR_pacman", + "ZEGBOF_FSR_pacman", + "ZEGBUL_ASR_pacman", + "ZEGBUL_FSR_pacman", + "ZEGVOZ_ASR_pacman", + "ZEGVOZ_FSR_pacman", + "ZEJFAY_FSR_pacman", + "ZELREP_ASR_pacman", + "ZELREP_FSR_pacman", + "ZELROZ_FSR_pacman", + "ZEQGAH_ASR_pacman", + "ZEQGAH_FSR_pacman", + "ZEVWUU_ASR_pacman", + "ZEVWUU_FSR_pacman", + "ZEVXAB_ion_pacman", + "ZEVXEF_ASR_pacman", + "ZEVXEF_FSR_pacman", + "ZEXMAU_FSR_pacman", + "ZEXMEY_ASR_pacman", + "ZEXMEY_FSR_pacman", + "ZEXTEF_FSR_pacman", + "ZEYRAZ_ASR_pacman", + "ZEYRAZ_FSR_pacman", + "ZEYRIH_FSR_pacman", + "ZEZFIV_ASR_pacman", + "ZEZFIV_FSR_pacman", + "ZIBGIC_ASR_pacman", + "ZIBGIC_FSR_pacman", + "ZICCIZ_FSR_pacman", + "ZIDMAD_ASR_pacman", + "ZIDMAD_FSR_pacman", + "ZIDMIL_FSR_pacman", + "ZIFVOC_ASR_pacman", + "ZIFVOC_FSR_pacman", + "ZIGBUQ_ASR_pacman", + "ZIGBUQ_FSR_pacman", + "ZIGDUS_FSR_pacman", + "ZIGLEJ_ASR_pacman", + "ZIGLEJ_FSR_pacman", + "ZIGLIN_ASR_pacman", + "ZIGLIN_FSR_pacman", + "ZIGLUA01_ASR_pacman", + "ZIGLUA01_FSR_pacman", + "ZIGLUA_ASR_pacman", + "ZIGLUA_FSR_pacman", + "ZIGMAH_ASR_pacman", + "ZIGMAH_FSR_pacman", + "ZIGMUB_ASR_pacman", + "ZIGMUB_FSR_pacman", + "ZIGQAK_FSR_pacman", + "ZIGQIS_ASR_pacman", + "ZIGQIS_FSR_pacman", + "ZIGXEU_ASR_pacman", + "ZIGXEU_FSR_pacman", + "ZIGXEW_ASR_pacman", + "ZIGXEW_FSR_pacman", + "ZIJXOI_FSR_pacman", + "ZIKFIL_FSR_pacman", + "ZIKGIM_FSR_pacman", + "ZIKJOU_FSR_pacman", + "ZILBUT_FSR_pacman", + "ZILFOR_FSR_pacman", + "ZILLUF_ASR_pacman", + "ZILLUF_FSR_pacman", + "ZIMTAS_FSR_pacman", + "ZIMZUT_ASR_pacman", + "ZIMZUT_FSR_pacman", + "ZINSIB_FSR_pacman", + "ZINVUQ_ASR_pacman", + "ZINVUQ_FSR_pacman", + "ZIQQAU_FSR_pacman", + "ZIQQIC_ASR_pacman", + "ZIQQIC_FSR_pacman", + "ZIQQOI_FSR_pacman", + "ZIQQUO_ASR_pacman", + "ZIQQUO_FSR_pacman", + "ZIQVAY_FSR_pacman", + "ZIQVEC_ASR_pacman", + "ZIQVEC_FSR_pacman", + "ZIQWOO_FSR_pacman", + "ZISKIZ_ASR_pacman", + "ZISKIZ_FSR_pacman", + "ZISKOF_FSR_pacman", + "ZISNEW_FSR_pacman", + "ZISXIK_ASR_pacman", + "ZISXIK_FSR_pacman", + "ZITWIK_ion_pacman", + "ZIVCOY_FSR_pacman", + "ZIVVOT_ASR_pacman", + "ZIVVOT_FSR_pacman", + "ZIVVUZ_ASR_pacman", + "ZIVVUZ_FSR_pacman", + "ZIVWAG_ASR_pacman", + "ZIVWAG_FSR_pacman", + "ZIVWEK_ASR_pacman", + "ZIVWEK_FSR_pacman", + "ZIVWIO_ASR_pacman", + "ZIVWIO_FSR_pacman", + "ZIVWOU_ASR_pacman", + "ZIVWOU_FSR_pacman", + "ZODXAT_FSR_pacman", + "ZODXOH_ASR_pacman", + "ZODXOH_FSR_pacman", + "ZODXUN_ASR_pacman", + "ZODXUN_FSR_pacman", + "ZODYAU_ASR_pacman", + "ZODYAU_FSR_pacman", + "ZODYAV_ASR_pacman", + "ZODYAV_FSR_pacman", + "ZOFDUV_FSR_pacman", + "ZOFPIW_ion_pacman", + "ZOFZIF_FSR_pacman", + "ZOFZOL_FSR_pacman", + "ZOFZUR_FSR_pacman", + "ZOGBAA_FSR_pacman", + "ZOHDAE_ASR_pacman", + "ZOHDAE_FSR_pacman", + "ZOHDEI_ion_pacman", + "ZOHFAG_ion_pacman", + "ZOJWAY_FSR_pacman", + "ZOKGAJ_ion_pacman", + "ZOKYEG_ASR_pacman", + "ZOKYEG_FSR_pacman", + "ZOMBAH_FSR_pacman", + "ZONBAH_ASR_pacman", + "ZONBAH_FSR_pacman", + "ZONCAI_ion_pacman", + "ZOPLOH_ASR_pacman", + "ZOPLOH_FSR_pacman", + "ZOPLUN_ASR_pacman", + "ZOPLUN_FSR_pacman", + "ZOSPUV_FSR_pacman", + "ZOSSAE_ion_pacman", + "ZOSSEI_ion_pacman", + "ZOSSIM_ion_pacman", + "ZOTKAW_FSR_pacman", + "ZOYMAE_ASR_pacman", + "ZOYMAE_FSR_pacman", + "ZOZHUT_ASR_pacman", + "ZOZHUT_FSR_pacman", + "ZOZJAB_ASR_pacman", + "ZOZJAB_FSR_pacman", + "ZOZJEF_ASR_pacman", + "ZOZJEF_FSR_pacman", + "ZOZJIJ_ASR_pacman", + "ZOZJIJ_FSR_pacman", + "ZOZJOP_ASR_pacman", + "ZOZJOP_FSR_pacman", + "ZOZZEV_ASR_pacman", + "ZOZZEV_FSR_pacman", + "ZUBKEO_ASR_pacman", + "ZUBKEO_FSR_pacman", + "ZUCCEI_ion_pacman", + "ZUCPEV_FSR_pacman", + "ZUFMAR_ASR_pacman", + "ZUFMAR_FSR_pacman", + "ZUFXIK_ASR_pacman", + "ZUFXIK_FSR_pacman", + "ZUGDEM_FSR_pacman", + "ZUHJEU_ASR_pacman", + "ZUHJEU_FSR_pacman", + "ZUMWUZ_ASR_pacman", + "ZUMWUZ_FSR_pacman", + "ZUPQIN_ASR_pacman", + "ZUSNOS_FSR_pacman", + "ZUVQIT_FSR_pacman", + "ZUWXUM_FSR_pacman", + "ZUYROD_ASR_pacman", + "ZUYROD_FSR_pacman" + ] +} \ No newline at end of file diff --git a/notebooks/CoRE-MOF/structures/CR/ASR/2004[Co][rtl]3[ASR]2.cif b/notebooks/CoRE-MOF/structures/CR/ASR/2004[Co][rtl]3[ASR]2.cif new file mode 100644 index 0000000..f3de06d --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/ASR/2004[Co][rtl]3[ASR]2.cif @@ -0,0 +1,135 @@ +# DDEC6 charges by PACMAN v1.3.9 (https://github.com/mtap-research/PACMAN-charge/) +data_ABAVOP_pacman +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.77800000 +_cell_length_b 13.21200000 +_cell_length_c 12.32109628 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 126.11774187 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH8C12(NO2)2 +_chemical_formula_sum 'Co4 H32 C48 N8 O16' +_cell_volume 1285.80696952 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_charge +Co Co0 1 0.00000000 0.50000000 0.00000000 1 0.9286804 +Co Co1 1 0.00000000 0.00000000 0.50000000 1 0.92458946 +Co Co2 1 0.50000000 0.00000000 0.50000000 1 0.9286804 +Co Co3 1 0.50000000 0.50000000 0.00000000 1 0.9286804 +H H4 1 0.35340000 0.06950000 0.20750000 1 0.10727658 +H H5 1 0.64660000 0.56950000 0.29250000 1 0.10727658 +H H6 1 0.64660000 0.93050000 0.79250000 1 0.10727658 +H H7 1 0.35340000 0.43050000 0.70750000 1 0.10727658 +H H8 1 0.30250000 0.21090000 0.08170000 1 0.13111962 +H H9 1 0.69750000 0.71090000 0.41830000 1 0.13111962 +H H10 1 0.69750000 0.78910000 0.91830000 1 0.13111962 +H H11 1 0.30250000 0.28910000 0.58170000 1 0.13111962 +H H12 1 0.47660000 0.38040000 0.40980000 1 0.14279635 +H H13 1 0.52340000 0.88040000 0.09020000 1 0.14279635 +H H14 1 0.52340000 0.61960000 0.59020000 1 0.14279635 +H H15 1 0.47660000 0.11960000 0.90980000 1 0.14279635 +H H16 1 0.53410000 0.23290000 0.52920000 1 0.10209043 +H H17 1 0.46590000 0.73290000 0.97080000 1 0.10209043 +H H18 1 0.46590000 0.76710000 0.47080000 1 0.10209043 +H H19 1 0.53410000 0.26710000 0.02920000 1 0.10209043 +H H20 1 0.12790000 0.39220000 0.85640000 1 0.10727658 +H H21 1 0.87210000 0.89220000 0.64360000 1 0.10727658 +H H22 1 0.87210000 0.60780000 0.14360000 1 0.10727658 +H H23 1 0.12790000 0.10780000 0.35640000 1 0.10727658 +H H24 1 0.08510000 0.24810000 0.73300000 1 0.13111962 +H H25 1 0.91490000 0.74810000 0.76700000 1 0.13111962 +H H26 1 0.91490000 0.75190000 0.26700000 1 0.13111962 +H H27 1 0.08510000 0.25190000 0.23300000 1 0.13111962 +H H28 1 0.74120000 0.15880000 0.79360000 1 0.13111962 +H H29 1 0.25880000 0.65880000 0.70640000 1 0.13111962 +H H30 1 0.25880000 0.84120000 0.20640000 1 0.13111962 +H H31 1 0.74120000 0.34120000 0.29360000 1 0.13111962 +H H32 1 0.79140000 0.30510000 0.91140000 1 0.10727658 +H H33 1 0.20860000 0.80510000 0.58860000 1 0.10727658 +H H34 1 0.20860000 0.69490000 0.08860000 1 0.10727658 +H H35 1 0.79140000 0.19490000 0.41140000 1 0.10727658 +C C36 1 0.38120000 0.13300000 0.24990000 1 0.08712933 +C C37 1 0.61880000 0.63300000 0.25010000 1 0.08712933 +C C38 1 0.61880000 0.86700000 0.75010000 1 0.08712933 +C C39 1 0.38120000 0.36700000 0.74990000 1 0.08712933 +C C40 1 0.34920000 0.21740000 0.17340000 1 -0.17243315 +C C41 1 0.65080000 0.71740000 0.32660000 1 -0.17243315 +C C42 1 0.65080000 0.78260000 0.82660000 1 -0.17243315 +C C43 1 0.34920000 0.28260000 0.67340000 1 -0.17243315 +C C44 1 0.38610000 0.31230000 0.23210000 1 0.03180609 +C C45 1 0.61390000 0.81230000 0.26790000 1 0.03180609 +C C46 1 0.61390000 0.68770000 0.76790000 1 0.03180609 +C C47 1 0.38610000 0.18770000 0.73210000 1 0.03180609 +C C48 1 0.45300000 0.31750000 0.36660000 1 -0.1798416 +C C49 1 0.54700000 0.81750000 0.13340000 1 -0.1798416 +C C50 1 0.54700000 0.68250000 0.63340000 1 -0.1798416 +C C51 1 0.45300000 0.18250000 0.86660000 1 -0.1798416 +C C52 1 0.48480000 0.22830000 0.43690000 1 0.06718662 +C C53 1 0.51520000 0.72830000 0.06310000 1 0.06718662 +C C54 1 0.51520000 0.77170000 0.56310000 1 0.06718662 +C C55 1 0.48480000 0.27170000 0.93690000 1 0.06718662 +C C56 1 0.36070000 0.40720000 0.15330000 1 0.5705265 +C C57 1 0.63930000 0.90720000 0.34670000 1 0.5705265 +C C58 1 0.63930000 0.59280000 0.84670000 1 0.5705265 +C C59 1 0.36070000 0.09280000 0.65330000 1 0.5705265 +C C60 1 0.04770000 0.34440000 0.84220000 1 0.07522196 +C C61 1 0.95230000 0.84440000 0.65780000 1 0.07522196 +C C62 1 0.95230000 0.65560000 0.15780000 1 0.07522196 +C C63 1 0.04770000 0.15560000 0.34220000 1 0.07522196 +C C64 1 0.02290000 0.25820000 0.76800000 1 -0.1647116 +C C65 1 0.97710000 0.75820000 0.73200000 1 -0.1647116 +C C66 1 0.97710000 0.74180000 0.23200000 1 -0.1647116 +C C67 1 0.02290000 0.24180000 0.26800000 1 -0.1647116 +C C68 1 0.90500000 0.18780000 0.74660000 1 0.016575158 +C C69 1 0.09500000 0.68780000 0.75340000 1 0.016575158 +C C70 1 0.09500000 0.81220000 0.25340000 1 0.016575158 +C C71 1 0.90500000 0.31220000 0.24660000 1 0.016575158 +C C72 1 0.81990000 0.20610000 0.80370000 1 -0.17243315 +C C73 1 0.18010000 0.70610000 0.69630000 1 -0.17243315 +C C74 1 0.18010000 0.79390000 0.19630000 1 -0.17243315 +C C75 1 0.81990000 0.29390000 0.30370000 1 -0.17243315 +C C76 1 0.85150000 0.29360000 0.87480000 1 0.08712933 +C C77 1 0.14850000 0.79360000 0.62520000 1 0.08712933 +C C78 1 0.14850000 0.70640000 0.12520000 1 0.08712933 +C C79 1 0.85150000 0.20640000 0.37480000 1 0.08712933 +C C80 1 0.87070000 0.09490000 0.66140000 1 0.57515883 +C C81 1 0.12930000 0.59490000 0.83860000 1 0.57515883 +C C82 1 0.12930000 0.90510000 0.33860000 1 0.57515883 +C C83 1 0.87070000 0.40510000 0.16140000 1 0.57515883 +N N84 1 0.44960000 0.13550000 0.38130000 1 -0.24132758 +N N85 1 0.55040000 0.63550000 0.11870000 1 -0.24132758 +N N86 1 0.55040000 0.86450000 0.61870000 1 -0.24132758 +N N87 1 0.44960000 0.36450000 0.88130000 1 -0.24132758 +N N88 1 0.96250000 0.36270000 0.89460000 1 -0.24132758 +N N89 1 0.03750000 0.86270000 0.60540000 1 -0.24132758 +N N90 1 0.03750000 0.63730000 0.10540000 1 -0.24132758 +N N91 1 0.96250000 0.13730000 0.39460000 1 -0.24132758 +O O92 1 0.45320000 0.41035000 0.11340000 1 -0.56814224 +O O93 1 0.54680000 0.91035000 0.38660000 1 -0.56814224 +O O94 1 0.54680000 0.58965000 0.88660000 1 -0.56814224 +O O95 1 0.45320000 0.08965000 0.61340000 1 -0.56814224 +O O96 1 0.26070000 0.47373000 0.13820000 1 -0.54398453 +O O97 1 0.73930000 0.97373000 0.36180000 1 -0.54398453 +O O98 1 0.73930000 0.52627000 0.86180000 1 -0.54398453 +O O99 1 0.26070000 0.02627000 0.63820000 1 -0.54398453 +O O100 1 0.96400000 0.08251000 0.62530000 1 -0.5461243 +O O101 1 0.03600000 0.58251000 0.87470000 1 -0.5461243 +O O102 1 0.03600000 0.91749000 0.37470000 1 -0.5461243 +O O103 1 0.96400000 0.41749000 0.12530000 1 -0.5461243 +O O104 1 0.75050000 0.03861000 0.63610000 1 -0.56814224 +O O105 1 0.24950000 0.53861000 0.86390000 1 -0.56814224 +O O106 1 0.24950000 0.96139000 0.36390000 1 -0.56814224 +O O107 1 0.75050000 0.46139000 0.13610000 1 -0.56814224 diff --git a/notebooks/CoRE-MOF/structures/CR/ASR/ABAVOP.cif b/notebooks/CoRE-MOF/structures/CR/ASR/ABAVOP.cif new file mode 100644 index 0000000..160d1ac --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/ASR/ABAVOP.cif @@ -0,0 +1,134 @@ +# generated using pymatgen +data_CoH8C12(NO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.77800000 +_cell_length_b 13.21200000 +_cell_length_c 12.32109628 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 126.11774187 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH8C12(NO2)2 +_chemical_formula_sum 'Co4 H32 C48 N8 O16' +_cell_volume 1285.80696952 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Co Co0 1 0.00000000 0.50000000 0.00000000 1 + Co Co1 1 0.00000000 0.00000000 0.50000000 1 + Co Co2 1 0.50000000 0.00000000 0.50000000 1 + Co Co3 1 0.50000000 0.50000000 0.00000000 1 + H H4 1 0.35340000 0.06950000 0.20750000 1 + H H5 1 0.64660000 0.56950000 0.29250000 1 + H H6 1 0.64660000 0.93050000 0.79250000 1 + H H7 1 0.35340000 0.43050000 0.70750000 1 + H H8 1 0.30250000 0.21090000 0.08170000 1 + H H9 1 0.69750000 0.71090000 0.41830000 1 + H H10 1 0.69750000 0.78910000 0.91830000 1 + H H11 1 0.30250000 0.28910000 0.58170000 1 + H H12 1 0.47660000 0.38040000 0.40980000 1 + H H13 1 0.52340000 0.88040000 0.09020000 1 + H H14 1 0.52340000 0.61960000 0.59020000 1 + H H15 1 0.47660000 0.11960000 0.90980000 1 + H H16 1 0.53410000 0.23290000 0.52920000 1 + H H17 1 0.46590000 0.73290000 0.97080000 1 + H H18 1 0.46590000 0.76710000 0.47080000 1 + H H19 1 0.53410000 0.26710000 0.02920000 1 + H H20 1 0.12790000 0.39220000 0.85640000 1 + H H21 1 0.87210000 0.89220000 0.64360000 1 + H H22 1 0.87210000 0.60780000 0.14360000 1 + H H23 1 0.12790000 0.10780000 0.35640000 1 + H H24 1 0.08510000 0.24810000 0.73300000 1 + H H25 1 0.91490000 0.74810000 0.76700000 1 + H H26 1 0.91490000 0.75190000 0.26700000 1 + H H27 1 0.08510000 0.25190000 0.23300000 1 + H H28 1 0.74120000 0.15880000 0.79360000 1 + H H29 1 0.25880000 0.65880000 0.70640000 1 + H H30 1 0.25880000 0.84120000 0.20640000 1 + H H31 1 0.74120000 0.34120000 0.29360000 1 + H H32 1 0.79140000 0.30510000 0.91140000 1 + H H33 1 0.20860000 0.80510000 0.58860000 1 + H H34 1 0.20860000 0.69490000 0.08860000 1 + H H35 1 0.79140000 0.19490000 0.41140000 1 + C C36 1 0.38120000 0.13300000 0.24990000 1 + C C37 1 0.61880000 0.63300000 0.25010000 1 + C C38 1 0.61880000 0.86700000 0.75010000 1 + C C39 1 0.38120000 0.36700000 0.74990000 1 + C C40 1 0.34920000 0.21740000 0.17340000 1 + C C41 1 0.65080000 0.71740000 0.32660000 1 + C C42 1 0.65080000 0.78260000 0.82660000 1 + C C43 1 0.34920000 0.28260000 0.67340000 1 + C C44 1 0.38610000 0.31230000 0.23210000 1 + C C45 1 0.61390000 0.81230000 0.26790000 1 + C C46 1 0.61390000 0.68770000 0.76790000 1 + C C47 1 0.38610000 0.18770000 0.73210000 1 + C C48 1 0.45300000 0.31750000 0.36660000 1 + C C49 1 0.54700000 0.81750000 0.13340000 1 + C C50 1 0.54700000 0.68250000 0.63340000 1 + C C51 1 0.45300000 0.18250000 0.86660000 1 + C C52 1 0.48480000 0.22830000 0.43690000 1 + C C53 1 0.51520000 0.72830000 0.06310000 1 + C C54 1 0.51520000 0.77170000 0.56310000 1 + C C55 1 0.48480000 0.27170000 0.93690000 1 + C C56 1 0.36070000 0.40720000 0.15330000 1 + C C57 1 0.63930000 0.90720000 0.34670000 1 + C C58 1 0.63930000 0.59280000 0.84670000 1 + C C59 1 0.36070000 0.09280000 0.65330000 1 + C C60 1 0.04770000 0.34440000 0.84220000 1 + C C61 1 0.95230000 0.84440000 0.65780000 1 + C C62 1 0.95230000 0.65560000 0.15780000 1 + C C63 1 0.04770000 0.15560000 0.34220000 1 + C C64 1 0.02290000 0.25820000 0.76800000 1 + C C65 1 0.97710000 0.75820000 0.73200000 1 + C C66 1 0.97710000 0.74180000 0.23200000 1 + C C67 1 0.02290000 0.24180000 0.26800000 1 + C C68 1 0.90500000 0.18780000 0.74660000 1 + C C69 1 0.09500000 0.68780000 0.75340000 1 + C C70 1 0.09500000 0.81220000 0.25340000 1 + C C71 1 0.90500000 0.31220000 0.24660000 1 + C C72 1 0.81990000 0.20610000 0.80370000 1 + C C73 1 0.18010000 0.70610000 0.69630000 1 + C C74 1 0.18010000 0.79390000 0.19630000 1 + C C75 1 0.81990000 0.29390000 0.30370000 1 + C C76 1 0.85150000 0.29360000 0.87480000 1 + C C77 1 0.14850000 0.79360000 0.62520000 1 + C C78 1 0.14850000 0.70640000 0.12520000 1 + C C79 1 0.85150000 0.20640000 0.37480000 1 + C C80 1 0.87070000 0.09490000 0.66140000 1 + C C81 1 0.12930000 0.59490000 0.83860000 1 + C C82 1 0.12930000 0.90510000 0.33860000 1 + C C83 1 0.87070000 0.40510000 0.16140000 1 + N N84 1 0.44960000 0.13550000 0.38130000 1 + N N85 1 0.55040000 0.63550000 0.11870000 1 + N N86 1 0.55040000 0.86450000 0.61870000 1 + N N87 1 0.44960000 0.36450000 0.88130000 1 + N N88 1 0.96250000 0.36270000 0.89460000 1 + N N89 1 0.03750000 0.86270000 0.60540000 1 + N N90 1 0.03750000 0.63730000 0.10540000 1 + N N91 1 0.96250000 0.13730000 0.39460000 1 + O O92 1 0.45320000 0.41035000 0.11340000 1 + O O93 1 0.54680000 0.91035000 0.38660000 1 + O O94 1 0.54680000 0.58965000 0.88660000 1 + O O95 1 0.45320000 0.08965000 0.61340000 1 + O O96 1 0.26070000 0.47373000 0.13820000 1 + O O97 1 0.73930000 0.97373000 0.36180000 1 + O O98 1 0.73930000 0.52627000 0.86180000 1 + O O99 1 0.26070000 0.02627000 0.63820000 1 + O O100 1 0.96400000 0.08251000 0.62530000 1 + O O101 1 0.03600000 0.58251000 0.87470000 1 + O O102 1 0.03600000 0.91749000 0.37470000 1 + O O103 1 0.96400000 0.41749000 0.12530000 1 + O O104 1 0.75050000 0.03861000 0.63610000 1 + O O105 1 0.24950000 0.53861000 0.86390000 1 + O O106 1 0.24950000 0.96139000 0.36390000 1 + O O107 1 0.75050000 0.46139000 0.13610000 1 diff --git a/notebooks/CoRE-MOF/structures/CR/ASR/ABUXUT.cif b/notebooks/CoRE-MOF/structures/CR/ASR/ABUXUT.cif new file mode 100644 index 0000000..e11c5e5 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/ASR/ABUXUT.cif @@ -0,0 +1,261 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ABUXUT +_symmetry_cell_setting triclinic +_symmetry_space_group_name_H-M 'P -1' +_symmetry_Int_Tables_number 2 +_space_group_name_Hall '-P 1' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,-y,-z +_cell_length_a 5.7315(19) +_cell_length_b 8.915(3) +_cell_length_c 18.554(6) +_cell_angle_alpha 76.760(6) +_cell_angle_beta 81.312(6) +_cell_angle_gamma 82.111(6) +_cell_volume 907.046 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Cu1 Cu -0.01873(14) 0.57981(9) 0.42031(4) +C1 C 0.1035(17) 0.7031(11) 0.2576(5) +H1 H -0.0400 0.7643 0.2637 +O1 O 0.4123(9) 0.7030(6) 0.4377(3) +N1 N 0.1784(11) 0.6029(7) 0.3162(3) +Cu2 Cu 0.5000 0.5000 0.5000 +O2 O 0.7716(9) 0.7593(6) 0.3791(3) +C2 C 0.2305(19) 0.7189(12) 0.1884(5) +H2 H 0.1738 0.7918 0.1488 +N2 N 0.5215(17) 0.5927(11) 0.0487(4) +O3 O 0.8006(9) 1.3837(5) 0.4059(3) +C3 C 0.4434(15) 0.6277(10) 0.1765(4) +O4 O 1.1013(10) 1.2050(6) 0.4362(4) +C4 C 0.5206(17) 0.5272(12) 0.2376(5) +H3 H 0.6651 0.4662 0.2332 +O5 O 0.7569(15) 0.7241(12) 0.0889(4) +C5 C 0.3851(16) 0.5165(11) 0.3052(5) +H4 H 0.4393 0.4454 0.3458 +O6 O 0.2083(8) 0.4379(5) 0.4794(3) +H5 H 0.2348 0.3410 0.4810 +C6 C 0.5877(18) 0.6510(12) 0.1007(5) +C7 C 0.645(2) 0.6241(16) -0.0277(6) +H6 H 0.5464 0.6999 -0.0597 +H7 H 0.7917 0.6670 -0.0280 +C8 C 0.696(2) 0.4850(18) -0.0558(7) +H8 H 0.8130 0.4152 -0.0283 +H9 H 0.7622 0.5097 -0.1079 +C9 C 0.5518(13) 0.7907(8) 0.3934(4) +C10 C 0.4393(13) 0.9473(8) 0.3526(4) +H10 H 0.3167 0.9298 0.3256 +H11 H 0.3647 1.0074 0.3890 +C11 C 0.6161(14) 1.0372(8) 0.2995(4) +C12 C 0.6380(16) 1.0344(9) 0.2244(5) +H12 H 0.5313 0.9835 0.2081 +C13 C 0.8139(19) 1.1049(11) 0.1722(5) +H13 H 0.8230 1.1026 0.1220 +C14 C 0.9727(19) 1.1775(11) 0.1965(5) +H14 H 1.0947 1.2218 0.1630 +C15 C 0.9523(16) 1.1855(9) 0.2715(5) +H15 H 1.0594 1.2374 0.2870 +C16 C 0.7765(14) 1.1179(8) 0.3234(4) +C17 C 0.7602(14) 1.1233(8) 0.4043(4) +H16 H 0.8199 1.0228 0.4319 +H17 H 0.5948 1.1439 0.4236 +C18 C 0.8990(13) 1.2462(8) 0.4173(4) +C1A C 0.8965(17) 0.2969(11) -0.2576(5) +H1A H 1.0400 0.2357 -0.2637 +N1A N 0.8216(11) 0.3971(7) -0.3162(3) +C2A C 0.7695(19) 0.2811(12) -0.1884(5) +H2A H 0.8262 0.2082 -0.1488 +N2A N 0.4785(17) 0.4073(11) -0.0487(4) +C3A C 0.5566(15) 0.3723(10) -0.1765(4) +C4A C 0.4794(17) 0.4728(12) -0.2376(5) +H3A H 0.3349 0.5338 -0.2332 +O5A O 0.2431(15) 0.2759(12) -0.0889(4) +C5A C 0.6149(16) 0.4835(11) -0.3052(5) +H4A H 0.5607 0.5546 -0.3458 +C6A C 0.4123(18) 0.3490(12) -0.1007(5) +C7A C 0.355(2) 0.3759(16) 0.0277(6) +H6A H 0.4536 0.3001 0.0597 +H7A H 0.2083 0.3330 0.0280 +C8A C 0.304(2) 0.5150(18) 0.0558(7) +H8A H 0.1870 0.5848 0.0283 +H9A H 0.2378 0.4903 0.1079 +Cu1A Cu 0.01873(14) 0.42019(9) 0.57969(4) +O6A O -0.2083(8) 0.5621(5) 0.5206(3) +H5A H -0.2348 0.6590 0.5190 +O1_2 O -0.5877(9) 0.7030(6) 0.4377(3) +O2_2 O -0.2284(9) 0.7593(6) 0.3791(3) +O3_2 O -0.1994(9) 1.3837(5) 0.4059(3) +O4_2 O 0.1013(10) 1.2050(6) 0.4362(4) +C9_2 C -0.4482(13) 0.7907(8) 0.3934(4) +C10_2 C -0.5607(13) 0.9473(8) 0.3526(4) +H10_2 H -0.6833 0.9298 0.3256 +H11_2 H -0.6353 1.0074 0.3890 +C11_2 C -0.3839(14) 1.0372(8) 0.2995(4) +C12_2 C -0.3620(16) 1.0344(9) 0.2244(5) +H12_2 H -0.4687 0.9835 0.2081 +C13_2 C -0.1861(19) 1.1049(11) 0.1722(5) +H13_2 H -0.1770 1.1026 0.1220 +C14_2 C -0.0273(19) 1.1775(11) 0.1965(5) +H14_2 H 0.0947 1.2218 0.1630 +C15_2 C -0.0477(16) 1.1855(9) 0.2715(5) +H15_2 H 0.0594 1.2374 0.2870 +C16_2 C -0.2235(14) 1.1179(8) 0.3234(4) +C17_2 C -0.2398(14) 1.1233(8) 0.4043(4) +H16_2 H -0.1801 1.0228 0.4319 +H17_2 H -0.4052 1.1439 0.4236 +C18_2 C -0.1010(13) 1.2462(8) 0.4173(4) +Cu1_2 Cu -0.01873(14) 1.57981(9) 0.42031(4) +Cu1_3 Cu 0.98127(14) 0.57981(9) 0.42031(4) +Cu1_4 Cu 0.98127(14) 1.57981(9) 0.42031(4) +Cu1A_2 Cu 1.01873(14) 0.42019(9) -0.42031(4) +O1A O 0.5877(9) 0.2970(6) 0.5623(3) +N1A_2 N -0.1784(11) 0.3971(7) 0.6838(3) +Cu2_2 Cu -0.5000 0.5000 0.5000 +Cu2_3 Cu -0.5000 1.5000 0.5000 +Cu2_4 Cu 0.5000 1.5000 0.5000 +O2A O 0.2284(9) 0.2407(6) 0.6209(3) +O3_3 O -0.1994(9) 0.3837(5) 0.4059(3) +O3_4 O 0.8006(9) 0.3837(5) 0.4059(3) +O3A O 0.1994(9) 0.6163(5) 0.5941(3) +O6A_2 O 0.7917(8) 0.5621(5) 0.5206(3) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Cu1 N1 1_555 1_555 +C1 H1 1_555 1_555 +O1 Cu2 1_555 1_555 +N1 C1 1_555 1_555 +Cu2 O6 1_555 1_555 +O2 C9 1_555 1_555 +C2 C1 1_555 1_555 +H2 C2 1_555 1_555 +N2 C6 1_555 1_555 +O3 C18 1_555 1_555 +C3 C2 1_555 1_555 +O4 C18 1_555 1_555 +C4 C3 1_555 1_555 +H3 C4 1_555 1_555 +O5 C6 1_555 1_555 +C5 N1 1_555 1_555 +H4 C5 1_555 1_555 +O6 Cu1 1_555 1_555 +H5 O6 1_555 1_555 +C6 C3 1_555 1_555 +C7 N2 1_555 1_555 +H6 C7 1_555 1_555 +H7 C7 1_555 1_555 +C8 C7 1_555 1_555 +H8 C8 1_555 1_555 +H9 C8 1_555 1_555 +C9 O1 1_555 1_555 +C10 C9 1_555 1_555 +H10 C10 1_555 1_555 +H11 C10 1_555 1_555 +C11 C10 1_555 1_555 +C12 C11 1_555 1_555 +H12 C12 1_555 1_555 +C13 C12 1_555 1_555 +H13 C13 1_555 1_555 +C14 C13 1_555 1_555 +H14 C14 1_555 1_555 +C15 C14 1_555 1_555 +H15 C15 1_555 1_555 +C16 C11 1_555 1_555 +C17 C16 1_555 1_555 +H16 C17 1_555 1_555 +H17 C17 1_555 1_555 +C18 C17 1_555 1_555 +C1A H1A 1_555 1_555 +N1A C1A 1_555 1_555 +C2A C1A 1_555 1_555 +H2A C2A 1_555 1_555 +N2A C8 1_555 1_555 +C3A C2A 1_555 1_555 +C4A C3A 1_555 1_555 +H3A C4A 1_555 1_555 +O5A C6A 1_555 1_555 +C5A N1A 1_555 1_555 +H4A C5A 1_555 1_555 +C6A N2A 1_555 1_555 +C7A N2A 1_555 1_555 +H6A C7A 1_555 1_555 +H7A C7A 1_555 1_555 +C8A N2 1_555 1_555 +H8A C8A 1_555 1_555 +H9A C8A 1_555 1_555 +Cu1A O6 1_555 1_555 +O6A Cu1 1_555 1_555 +H5A O6A 1_555 1_555 +O1_2 C9_2 1_555 1_555 +O2_2 Cu1 1_555 1_555 +O3_2 C18_2 1_555 1_555 +O4_2 C18_2 1_555 1_555 +C9_2 O2_2 1_555 1_555 +C10_2 C9_2 1_555 1_555 +H10_2 C10_2 1_555 1_555 +H11_2 C10_2 1_555 1_555 +C11_2 C10_2 1_555 1_555 +C12_2 C11_2 1_555 1_555 +H12_2 C12_2 1_555 1_555 +C13_2 C12_2 1_555 1_555 +H13_2 C13_2 1_555 1_555 +C14_2 C13_2 1_555 1_555 +H14_2 C14_2 1_555 1_555 +C15_2 C14_2 1_555 1_555 +H15_2 C15_2 1_555 1_555 +C16_2 C11_2 1_555 1_555 +C17_2 C16_2 1_555 1_555 +H16_2 C17_2 1_555 1_555 +H17_2 C17_2 1_555 1_555 +C18_2 C17_2 1_555 1_555 +Cu1_2 O3_2 1_555 1_555 +Cu1_3 O2 1_555 1_555 +Cu1_4 O3 1_555 1_555 +Cu1A_2 N1A 1_555 1_555 +O1A Cu2 1_555 1_555 +N1A_2 Cu1A 1_555 1_555 +Cu2_2 O6A 1_555 1_555 +Cu2_3 O3_2 1_555 1_555 +Cu2_4 O3 1_555 1_555 +O2A Cu1A 1_555 1_555 +O3_3 Cu1 1_555 1_555 +O3_4 Cu2 1_555 1_555 +O3A Cu2 1_555 1_555 +O6A_2 Cu2 1_555 1_555 +C4 C5 1_555 1_555 +C15 C16 1_555 1_555 +C3A C6A 1_555 1_555 +C4A C5A 1_555 1_555 +C7A C8A 1_555 1_555 +Cu1A O6A 1_555 1_555 +Cu1A O3A 1_555 1_555 +O1_2 Cu2_2 1_555 1_555 +C15_2 C16_2 1_555 1_555 +Cu1_3 O3_4 1_555 1_555 +Cu1_3 O6A_2 1_555 1_555 +Cu2_2 O3_3 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/ASR/ACENIF.cif b/notebooks/CoRE-MOF/structures/CR/ASR/ACENIF.cif new file mode 100644 index 0000000..37d665b --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/ASR/ACENIF.cif @@ -0,0 +1,379 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ACENIF +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_H-M 'F d d 2' +_symmetry_Int_Tables_number 43 +_space_group_name_Hall 'F 2 -2d' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,-y,z +3 1/4+x,1/4-y,1/4+z +4 1/4-x,1/4+y,1/4+z +5 x,1/2+y,1/2+z +6 -x,1/2-y,1/2+z +7 1/4+x,3/4-y,3/4+z +8 1/4-x,3/4+y,3/4+z +9 1/2+x,y,1/2+z +10 1/2-x,-y,1/2+z +11 3/4+x,1/4-y,3/4+z +12 3/4-x,1/4+y,3/4+z +13 1/2+x,1/2+y,z +14 1/2-x,1/2-y,z +15 3/4+x,3/4-y,1/4+z +16 3/4-x,3/4+y,1/4+z +_cell_length_a 16.627(1) +_cell_length_b 27.141(2) +_cell_length_c 28.356(2) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 12796.3 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +_atom_site_thermal_displace_type +Zn1 Zn -0.15908(7) 0.21298(5) 0.77813(4) 0.0578 Uani +Zn2 Zn -0.30617(7) 0.14867(4) 0.83368(4) 0.0596 Uani +Zn3 Zn -0.09729(8) 0.30554(5) 0.70706(4) 0.0637 Uani +O1 O -0.2361(4) 0.2082(2) 0.8286(2) 0.0587 Uani +N1 N -0.3601(5) 0.1976(3) 0.8832(3) 0.0657 Uani +C1 C -0.4239(8) 0.1876(5) 0.9110(5) 0.0930 Uani +H1 H -0.4489(8) 0.1571(5) 0.9081(5) 0.0920 Uiso +C2 C -0.4524(8) 0.2194(5) 0.9424(5) 0.1017 Uani +H2 H -0.4975(8) 0.2115(5) 0.9603(5) 0.0920 Uiso +C3 C -0.4134(8) 0.2656(6) 0.9484(5) 0.0957 Uani +H3 H -0.4317(8) 0.2880(6) 0.9708(5) 0.0920 Uiso +C4 C -0.3494(7) 0.2762(5) 0.9211(4) 0.0790 Uani +H4 H -0.3235(7) 0.3064(5) 0.9233(4) 0.0920 Uiso +C5 C -0.3228(6) 0.2399(3) 0.8890(3) 0.0570 Uani +C6 C -0.2500 0.2500 0.8562(4) 0.0577 Uani +O2 O -0.1804(4) 0.2552(2) 0.7253(2) 0.0593 Uani +N2 N -0.1929(5) 0.3242(3) 0.6617(3) 0.0680 Uani +C7 C -0.1933(9) 0.3644(6) 0.6323(5) 0.1003 Uani +H5 H -0.1474(9) 0.3837(6) 0.6292(5) 0.1750 Uiso +C8 C -0.2587(10) 0.3754(6) 0.6085(7) 0.1267 Uani +H6 H -0.2598(10) 0.4043(6) 0.5908(7) 0.1750 Uiso +C9 C -0.3303(10) 0.3434(6) 0.6090(6) 0.1160 Uani +H7 H -0.3746(10) 0.3488(6) 0.5897(6) 0.1750 Uiso +C10 C -0.3261(8) 0.3043(4) 0.6411(4) 0.0847 Uani +H8 H -0.3712(8) 0.2846(4) 0.6457(4) 0.1750 Uiso +C11 C -0.2581(6) 0.2945(3) 0.6655(3) 0.0600 Uani +C12 C -0.2500 0.2500 0.6976(4) 0.0597 Uani +O3 O -0.4196(6) 0.1265(3) 0.7328(3) 0.0860 Uani +O4 O -0.4130(4) 0.1265(3) 0.8111(2) 0.0747 Uani +C13 C -0.4409(6) 0.1150(4) 0.7722(4) 0.0660 Uani +C14 C -0.5113(10) 0.0783(7) 0.7752(6) 0.1307 Uani +H9 H -0.4941(29) 0.0492(25) 0.7915(48) 0.1980 Uiso +H10 H -0.5286(61) 0.0697(44) 0.7439(6) 0.1980 Uiso +H11 H -0.5551(36) 0.0932(22) 0.7920(48) 0.1980 Uiso +O5 O -0.0112(5) 0.2811(3) 0.7568(3) 0.0907 Uani +O6 O -0.0592(5) 0.2317(3) 0.8102(3) 0.0883 Uani +C15 C -0.0062(6) 0.2607(4) 0.7933(4) 0.0747 Uani +C16 C 0.0642(8) 0.2687(7) 0.8254(6) 0.1200 Uani +H12 H 0.0500(18) 0.2592(30) 0.8569(8) 0.1030 Uiso +H13 H 0.0790(32) 0.3029(8) 0.8250(23) 0.1030 Uiso +H14 H 0.1088(17) 0.2491(24) 0.8148(18) 0.1030 Uiso +O7 O -0.2434(5) 0.1109(3) 0.7812(4) 0.0987 Uani +O8 O -0.1324(5) 0.1467(3) 0.7562(3) 0.0960 Uani +C17 C -0.1772(7) 0.1110(4) 0.7643(5) 0.0800 Uani +C18 C -0.1423(12) 0.0635(6) 0.7463(10) 0.1780 Uani +H15 H -0.0852(13) 0.0669(12) 0.7428(31) 0.1190 Uiso +H16 H -0.1659(39) 0.0557(16) 0.7163(16) 0.1190 Uiso +H17 H -0.1537(46) 0.0375(9) 0.7683(16) 0.1190 Uiso +O9 O -0.2671(5) 0.0997(3) 0.8807(3) 0.0823 Uani +O10 O -0.2258(5) 0.0279(3) 0.9084(3) 0.0890 Uani +C19 C -0.2691(7) 0.0540(5) 0.8810(4) 0.0830 Uani +C20 C -0.3225(10) 0.0251(5) 0.8482(6) 0.1127 Uani +H18 H -0.3265(52) -0.0083(11) 0.8591(22) 0.1310 Uiso +H19 H -0.3001(32) 0.0255(32) 0.8170(10) 0.1310 Uiso +H20 H -0.3751(19) 0.0397(23) 0.8477(28) 0.1310 Uiso +O1M O -0.2639(4) 0.2918(2) 0.8286(2) 0.0587 Uani +C5M C -0.1772(6) 0.2601(3) 0.8890(3) 0.0570 Uani +N1M N -0.1399(5) 0.3024(3) 0.8832(3) 0.0657 Uani +C1M C -0.0761(8) 0.3124(5) 0.9110(5) 0.0930 Uani +H1M H -0.0511(8) 0.3429(5) 0.9081(5) 0.0920 Uiso +C2M C -0.0476(8) 0.2806(5) 0.9424(5) 0.1017 Uani +H2M H -0.0025(8) 0.2885(5) 0.9603(5) 0.0920 Uiso +C3M C -0.0866(8) 0.2344(6) 0.9484(5) 0.0957 Uani +H3M H -0.0683(8) 0.2120(6) 0.9708(5) 0.0920 Uiso +C4M C -0.1506(7) 0.2238(5) 0.9211(4) 0.0790 Uani +H4M H -0.1765(7) 0.1936(5) 0.9233(4) 0.0920 Uiso +O2M O -0.3196(4) 0.2448(2) 0.7253(2) 0.0593 Uani +C11M C -0.2419(6) 0.2055(3) 0.6655(3) 0.0600 Uani +N2M N -0.3071(5) 0.1758(3) 0.6617(3) 0.0680 Uani +C7M C -0.3067(9) 0.1356(6) 0.6323(5) 0.1003 Uani +H5M H -0.3526(9) 0.1163(6) 0.6292(5) 0.1750 Uiso +C8M C -0.2413(10) 0.1246(6) 0.6085(7) 0.1267 Uani +H6M H -0.2402(10) 0.0957(6) 0.5908(7) 0.1750 Uiso +C9M C -0.1697(10) 0.1566(6) 0.6090(6) 0.1160 Uani +H7M H -0.1254(10) 0.1512(6) 0.5897(6) 0.1750 Uiso +C10M C -0.1739(8) 0.1957(4) 0.6411(4) 0.0847 Uani +H8M H -0.1288(8) 0.2154(4) 0.6457(4) 0.1750 Uiso +Zn1M Zn -0.34092(7) 0.28702(5) 0.77813(4) 0.0578 Uani +Zn2M Zn -0.19383(7) 0.35133(4) 0.83368(4) 0.0596 Uani +Zn3M Zn -0.40271(8) 0.19446(5) 0.70706(4) 0.0637 Uani +O3M O -0.0804(6) 0.3735(3) 0.7328(3) 0.0860 Uani +O4M O -0.0870(4) 0.3735(3) 0.8111(2) 0.0747 Uani +C13M C -0.0591(6) 0.3850(4) 0.7722(4) 0.0660 Uani +C14M C 0.0113(10) 0.4217(7) 0.7752(6) 0.1307 Uani +H9M H -0.0059(29) 0.4508(25) 0.7915(48) 0.1980 Uiso +H10M H 0.0286(61) 0.4303(44) 0.7439(6) 0.1980 Uiso +H11M H 0.0551(36) 0.4068(22) 0.7920(48) 0.1980 Uiso +O9K O 0.0171(5) 0.3497(3) 0.6307(3) 0.0823 Uani +O10K O -0.0242(5) 0.2779(3) 0.6584(3) 0.0890 Uani +C19K C 0.0191(7) 0.3040(5) 0.6310(4) 0.0830 Uani +C20K C 0.0725(10) 0.2751(5) 0.5982(6) 0.1127 Uani +H18K H 0.0765(52) 0.2417(11) 0.6091(22) 0.1310 Uiso +H19K H 0.0501(32) 0.2755(32) 0.5670(10) 0.1310 Uiso +H20K H 0.1251(19) 0.2897(23) 0.5977(28) 0.1310 Uiso +O5M O -0.4888(5) 0.2189(3) 0.7568(3) 0.0907 Uani +O6M O -0.4408(5) 0.2683(3) 0.8102(3) 0.0883 Uani +C15M C -0.4938(6) 0.2393(4) 0.7933(4) 0.0747 Uani +C16M C -0.5642(8) 0.2313(7) 0.8254(6) 0.1200 Uani +H12M H -0.5500(18) 0.2408(30) 0.8569(8) 0.1030 Uiso +H13M H -0.5790(32) 0.1971(8) 0.8250(23) 0.1030 Uiso +H14M H -0.6088(17) 0.2509(24) 0.8148(18) 0.1030 Uiso +O7M O -0.2566(5) 0.3891(3) 0.7812(4) 0.0987 Uani +O8M O -0.3676(5) 0.3533(3) 0.7562(3) 0.0960 Uani +C17M C -0.3228(7) 0.3890(4) 0.7643(5) 0.0800 Uani +C18M C -0.3577(12) 0.4365(6) 0.7463(10) 0.1780 Uani +H15M H -0.4148(13) 0.4331(12) 0.7428(31) 0.1190 Uiso +H16M H -0.3341(39) 0.4443(16) 0.7163(16) 0.1190 Uiso +H17M H -0.3463(46) 0.4625(9) 0.7683(16) 0.1190 Uiso +Zn3O Zn -0.15271(8) 0.05554(5) 0.95706(4) 0.0637 Uani +O9M O -0.2329(5) 0.4003(3) 0.8807(3) 0.0823 Uani +O10J O -0.4758(5) 0.2221(3) 0.6584(3) 0.0890 Uani +Zn2K Zn 0.05617(7) 0.39867(4) 0.58368(4) 0.0596 Uani +loop_ +_atom_site_aniso_label +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_23 +_atom_site_aniso_U_13 +_atom_site_aniso_U_12 +Zn1 0.0565(6) 0.0589(7) 0.0581(7) 0.0074(5) 0.0048(5) 0.0007(5) +Zn2 0.0598(7) 0.0594(6) 0.0597(6) 0.0002(5) -0.0041(5) -0.0069(5) +Zn3 0.0653 0.0653 0.0604 0.0068 0.0093 -0.0098 +O1 0.062(3) 0.064(3) 0.050(3) -0.009(3) 0.008(3) -0.005(3) +N1 0.062(5) 0.069(5) 0.066(5) -0.008(4) 0.011(4) -0.016(4) +C1 0.095(8) 0.089(8) 0.095(8) -0.006(7) 0.038(7) -0.028(7) +C2 0.085(8) 0.113(11) 0.107(9) -0.017(8) 0.049(7) -0.016(7) +C3 0.090(8) 0.113(11) 0.084(8) -0.013(7) 0.027(6) -0.006(7) +C4 0.089(7) 0.083(7) 0.065(6) -0.014(5) 0.010(5) -0.014(6) +C5 0.069(5) 0.055(5) 0.047(4) -0.002(4) 0.005(4) 0.002(4) +C6 0.065(7) 0.071(8) 0.037(6) 0.000 0.000 -0.016(6) +O2 0.061(3) 0.066(4) 0.051(3) 0.005(3) -0.003(3) -0.009(3) +N2 0.076 0.062 0.066 0.012 0 -0.005 +C7 0.101 0.112 0.088 0.033 -0.012 -0.017 +C8 0.115 0.103 0.162 0.072 0.014 0.005 +C9 0.113 0.121 0.114 0.067 -0.012 -0.006 +C10 0.082 0.07 0.102 0.018 -0.004 -0.005 +C11 0.069 0.053 0.058 -0.003 0.003 -0.002 +C12 0.071(8) 0.056(7) 0.052(7) 0.000 0.000 -0.008(6) +O3 0.127(7) 0.064(4) 0.067(4) -0.005(4) -0.002(4) 0.012(4) +O4 0.063(4) 0.101(6) 0.060(4) -0.013(4) -0.003(3) -0.010(4) +C13 0.065(6) 0.064(6) 0.069(6) -0.008(5) -0.001(5) -0.002(4) +C14 0.120(12) 0.147(15) 0.125(12) -0.014(11) 0.001(10) -0.065(11) +O5 0.072(5) 0.096(6) 0.104(6) 0.017(5) -0.004(4) -0.009(4) +O6 0.062(4) 0.113(7) 0.090(5) 0.029(5) -0.005(4) -0.009(4) +C15 0.063(6) 0.079(7) 0.082(7) 0.009(6) -0.005(5) 0.001(5) +C16 0.072(8) 0.145(15) 0.143(13) 0.035(11) -0.023(8) -0.016(8) +O7 0.081(5) 0.098(6) 0.117(6) -0.031(5) 0.014(5) -0.008(4) +O8 0.086(5) 0.081(5) 0.121(7) -0.017(5) 0.032(5) -0.007(4) +C17 0.069(7) 0.070(7) 0.101(8) -0.017(6) 0.012(6) 0.005(5) +C18 0.135(14) 0.065(8) 0.334(33) -0.079(14) 0.061(17) -0.010(9) +O9 0.101(6) 0.060(4) 0.086(5) 0.001(4) -0.039(4) 0.004(4) +O10 0.098(5) 0.085(5) 0.084(5) 0.014(4) -0.028(4) 0.011(4) +C19 0.080(7) 0.105(10) 0.064(6) 0.007(6) -0.022(5) 0.007(6) +C20 0.136(11) 0.080(8) 0.122(11) 0.018(8) -0.073(10) -0.024(8) +O1M 0.062 0.064 0.05 0.009 -0.008 -0.005 +C5M 0.069 0.055 0.047 0.002 -0.005 0.002 +N1M 0.062 0.069 0.066 0.008 -0.011 -0.016 +C1M 0.095 0.089 0.095 0.006 -0.038 -0.028 +C2M 0.085 0.113 0.107 0.017 -0.049 -0.016 +C3M 0.09 0.113 0.084 0.013 -0.027 -0.006 +C4M 0.089 0.083 0.065 0.014 -0.01 -0.014 +O2M 0.061 0.066 0.051 -0.005 0.003 -0.009 +C11M 0.069(5) 0.053(5) 0.058(5) 0.003(4) -0.003(4) -0.002(4) +N2M 0.076(5) 0.062(5) 0.066(5) -0.012(4) 0.000(4) -0.005(4) +C7M 0.101(10) 0.112(10) 0.088(8) -0.033(8) 0.012(7) -0.017(8) +C8M 0.115(11) 0.103(11) 0.162(15) -0.072(11) -0.014(11) 0.005(9) +C9M 0.113(11) 0.121(12) 0.114(10) -0.067(10) 0.012(8) -0.006(9) +C10M 0.082(7) 0.070(7) 0.102(9) -0.018(6) 0.004(6) -0.005(5) +Zn1M 0.0565 0.0589 0.0581 -0.0074 -0.0048 0.0007 +Zn2M 0.0598 0.0594 0.0597 -0.0002 0.0041 -0.0069 +Zn3M 0.0653(7) 0.0653(8) 0.0604(7) -0.0068(6) -0.0093(6) -0.0098(5) +O3M 0.127 0.064 0.067 0.005 0.002 0.012 +O4M 0.063 0.101 0.06 0.013 0.003 -0.01 +C13M 0.065 0.064 0.069 0.008 0.001 -0.002 +C14M 0.12 0.147 0.125 0.014 -0.001 -0.065 +O9K 0.101 0.06 0.086 0.001 0.039 -0.004 +O10K 0.098 0.085 0.084 0.014 0.028 -0.011 +C19K 0.08 0.105 0.064 0.007 0.022 -0.007 +C20K 0.136 0.08 0.122 0.018 0.073 0.024 +O5M 0.072 0.096 0.104 -0.017 0.004 -0.009 +O6M 0.062 0.113 0.09 -0.029 0.005 -0.009 +C15M 0.063 0.079 0.082 -0.009 0.005 0.001 +C16M 0.072 0.145 0.143 -0.035 0.023 -0.016 +O7M 0.081 0.098 0.117 0.031 -0.014 -0.008 +O8M 0.086 0.081 0.121 0.017 -0.032 -0.007 +C17M 0.069 0.07 0.101 0.017 -0.012 0.005 +C18M 0.135 0.065 0.334 0.079 -0.061 -0.01 +Zn3O 0.0653 0.0653 0.0604 0.0068 -0.0093 0.0098 +O9M 0.101 0.06 0.086 -0.001 0.039 0.004 +O10J 0.098 0.085 0.084 -0.014 -0.028 -0.011 +Zn2K 0.0598 0.0594 0.0597 0.0002 0.0041 0.0069 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Zn1 O1 1_555 1_555 +Zn2 O1 1_555 1_555 +Zn3 O2 1_555 1_555 +O1 C6 1_555 1_555 +N1 Zn2 1_555 1_555 +C1 N1 1_555 1_555 +H1 C1 1_555 1_555 +C2 C1 1_555 1_555 +H2 C2 1_555 1_555 +C3 C2 1_555 1_555 +H3 C3 1_555 1_555 +C4 C3 1_555 1_555 +H4 C4 1_555 1_555 +C5 N1 1_555 1_555 +C6 C5 1_555 1_555 +O2 Zn1 1_555 1_555 +N2 Zn3 1_555 1_555 +C7 N2 1_555 1_555 +H5 C7 1_555 1_555 +C8 C7 1_555 1_555 +H6 C8 1_555 1_555 +C9 C8 1_555 1_555 +H7 C9 1_555 1_555 +C10 C9 1_555 1_555 +H8 C10 1_555 1_555 +C11 N2 1_555 1_555 +C12 O2 1_555 1_555 +O3 C13 1_555 1_555 +O4 Zn2 1_555 1_555 +C13 O4 1_555 1_555 +C14 C13 1_555 1_555 +H9 C14 1_555 1_555 +H10 C14 1_555 1_555 +H11 C14 1_555 1_555 +O5 Zn3 1_555 1_555 +O6 Zn1 1_555 1_555 +C15 O5 1_555 1_555 +C16 C15 1_555 1_555 +H12 C16 1_555 1_555 +H13 C16 1_555 1_555 +H14 C16 1_555 1_555 +O7 Zn2 1_555 1_555 +O8 Zn1 1_555 1_555 +C17 O7 1_555 1_555 +C18 C17 1_555 1_555 +H15 C18 1_555 1_555 +H16 C18 1_555 1_555 +H17 C18 1_555 1_555 +O9 Zn2 1_555 1_555 +O10 C19 1_555 1_555 +C19 O9 1_555 1_555 +C20 C19 1_555 1_555 +H18 C20 1_555 1_555 +H19 C20 1_555 1_555 +H20 C20 1_555 1_555 +O1M C6 1_555 1_555 +C5M C6 1_555 1_555 +N1M C5M 1_555 1_555 +C1M N1M 1_555 1_555 +H1M C1M 1_555 1_555 +C2M C1M 1_555 1_555 +H2M C2M 1_555 1_555 +C3M C2M 1_555 1_555 +H3M C3M 1_555 1_555 +C4M C5M 1_555 1_555 +H4M C4M 1_555 1_555 +O2M C12 1_555 1_555 +C11M C12 1_555 1_555 +N2M C11M 1_555 1_555 +C7M N2M 1_555 1_555 +H5M C7M 1_555 1_555 +C8M C7M 1_555 1_555 +H6M C8M 1_555 1_555 +C9M C8M 1_555 1_555 +H7M C9M 1_555 1_555 +C10M C11M 1_555 1_555 +H8M C10M 1_555 1_555 +Zn1M O1M 1_555 1_555 +Zn2M O1M 1_555 1_555 +Zn3M O3 1_555 1_555 +O3M Zn3 1_555 1_555 +O4M Zn2M 1_555 1_555 +C13M O3M 1_555 1_555 +C14M C13M 1_555 1_555 +H9M C14M 1_555 1_555 +H10M C14M 1_555 1_555 +H11M C14M 1_555 1_555 +O9K C19K 1_555 1_555 +O10K Zn3 1_555 1_555 +C19K O10K 1_555 1_555 +C20K C19K 1_555 1_555 +H18K C20K 1_555 1_555 +H19K C20K 1_555 1_555 +H20K C20K 1_555 1_555 +O5M Zn3M 1_555 1_555 +O6M Zn1M 1_555 1_555 +C15M O5M 1_555 1_555 +C16M C15M 1_555 1_555 +H12M C16M 1_555 1_555 +H13M C16M 1_555 1_555 +H14M C16M 1_555 1_555 +O7M Zn2M 1_555 1_555 +O8M Zn1M 1_555 1_555 +C17M O7M 1_555 1_555 +C18M C17M 1_555 1_555 +H15M C18M 1_555 1_555 +H16M C18M 1_555 1_555 +H17M C18M 1_555 1_555 +Zn3O O10 1_555 1_555 +O9M Zn2M 1_555 1_555 +O10J Zn3M 1_555 1_555 +Zn2K O9K 1_555 1_555 +C4 C5 1_555 1_555 +C10 C11 1_555 1_555 +C11 C12 1_555 1_555 +O6 C15 1_555 1_555 +O8 C17 1_555 1_555 +N1M Zn2M 1_555 1_555 +C3M C4M 1_555 1_555 +O2M Zn1M 1_555 1_555 +O2M Zn3M 1_555 1_555 +N2M Zn3M 1_555 1_555 +C9M C10M 1_555 1_555 +O4M C13M 1_555 1_555 +O6M C15M 1_555 1_555 +O8M C17M 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/ASR/ACODAA.cif b/notebooks/CoRE-MOF/structures/CR/ASR/ACODAA.cif new file mode 100644 index 0000000..d018ddf --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/ASR/ACODAA.cif @@ -0,0 +1,102 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ACODAA +_symmetry_cell_setting tetragonal +_symmetry_space_group_name_H-M 'P 42/m m c' +_symmetry_Int_Tables_number 131 +_space_group_name_Hall '-P 4c 2' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,-y,z +3 -y,x,1/2+z +4 y,-x,1/2+z +5 -x,y,-z +6 x,-y,-z +7 y,x,1/2-z +8 -y,-x,1/2-z +9 -x,-y,-z +10 x,y,-z +11 y,-x,1/2-z +12 -y,x,1/2-z +13 x,-y,z +14 -x,y,z +15 -y,-x,1/2+z +16 y,x,1/2+z +_cell_length_a 9.205(2) +_cell_length_b 9.205(2) +_cell_length_c 7.2374(19) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 613.24 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Fe1 Fe 0.5000 0.5000 0.2500 +N1 N 0.5000 0.6840(10) 0.4056(13) +C1 C 0.5000 0.918(2) 0.5000 +C2 C 0.5000 0.8243(14) 0.352(2) +H1 H 0.5000 0.8547 0.2262 +N1A N 0.5000 1.3160(10) 0.4056(13) +C1A C 0.5000 1.082(2) 0.5000 +C2A C 0.5000 1.1757(14) 0.352(2) +H1A H 0.5000 1.1453 0.2262 +N1D N 0.5000 0.6840(10) 0.5944(13) +C2D C 0.5000 0.8243(14) 0.648(2) +H1D H 0.5000 0.8547 0.7738 +N1E N 0.5000 1.3160(10) 0.5944(13) +C2E C 0.5000 1.1757(14) 0.648(2) +H1E H 0.5000 1.1453 0.7738 +Fe1_2 Fe 0.5000 1.5000 0.2500 +Fe1B Fe 0.5000 0.5000 0.7500 +Fe1B_2 Fe 0.5000 1.5000 0.7500 +N1A_2 N 0.5000 0.3160(10) 0.4056(13) +N1F N 0.6840(10) 0.5000 0.0944(13) +N1G N 0.3160(10) 0.5000 0.0944(13) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Fe1 N1 1_555 1_555 +N1 C2 1_555 1_555 +C1 C2 1_555 1_555 +C2 H1 1_555 1_555 +N1A C2A 1_555 1_555 +C1A C1 1_555 1_555 +C2A C1A 1_555 1_555 +H1A C2A 1_555 1_555 +N1D N1 1_555 1_555 +C2D C1 1_555 1_555 +H1D C2D 1_555 1_555 +N1E N1A 1_555 1_555 +C2E C1A 1_555 1_555 +H1E C2E 1_555 1_555 +Fe1_2 N1A 1_555 1_555 +Fe1B N1D 1_555 1_555 +Fe1B_2 N1E 1_555 1_555 +N1A_2 Fe1 1_555 1_555 +N1F Fe1 1_555 1_555 +N1G Fe1 1_555 1_555 +N1D C2D 1_555 1_555 +N1E C2E 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/ASR/ACODED.cif b/notebooks/CoRE-MOF/structures/CR/ASR/ACODED.cif new file mode 100644 index 0000000..0563256 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/ASR/ACODED.cif @@ -0,0 +1,203 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ACODED +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_H-M 'P b c n' +_symmetry_Int_Tables_number 60 +_space_group_name_Hall '-P 2n 2ab' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 1/2-x,1/2-y,1/2+z +3 -x,y,1/2-z +4 1/2+x,1/2-y,-z +5 -x,-y,-z +6 1/2+x,1/2+y,1/2-z +7 x,-y,1/2+z +8 1/2-x,1/2+y,z +_cell_length_a 16.0811(4) +_cell_length_b 24.0918(6) +_cell_length_c 14.2992(4) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 5539.83 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +_atom_site_thermal_displace_type +Cu1 Cu 0.439732(16) 0.647317(10) 0.811672(18) 0.0201 Uani +O1 O 0.33839(10) 0.64613(6) 0.90240(11) 0.0266 Uani +O2 O 0.04119(19) 0.47765(16) 0.6016(2) 0.0937 Uani +O3 O 0.0520(2) 0.56142(19) 0.5366(2) 0.1140 Uani +H1 H 0.0100 0.5525 0.5052 0.1710 Uiso +O4 O 0.11259(10) 0.80333(7) 1.21961(11) 0.0287 Uani +O5 O 0.40110(10) 0.41774(6) 1.23962(10) 0.0252 Uani +O6 O 0.48386(9) 0.40017(6) 1.11631(10) 0.0242 Uani +O7 O -0.00415(10) 0.78739(6) 1.13560(12) 0.0289 Uani +P1 P 0.26673(4) 0.61111(2) 0.93235(4) 0.0219 Uani +C1 C 0.20525(15) 0.58670(11) 0.83593(16) 0.0303 Uani +C2 C 0.16329(18) 0.53591(14) 0.8382(2) 0.0454 Uani +H2 H 0.1662 0.5134 0.8927 0.0550 Uiso +C3 C 0.11764(19) 0.51799(17) 0.7620(2) 0.0584 Uani +H3 H 0.0901 0.4831 0.7643 0.0700 Uiso +C4 C 0.1119(2) 0.54969(18) 0.6845(3) 0.0610 Uani +C5 C 0.1513(3) 0.60032(19) 0.6803(2) 0.0719 Uani +H4 H 0.1453 0.6227 0.6260 0.0860 Uiso +C6 C 0.2006(2) 0.61954(13) 0.7560(2) 0.0504 Uani +H5 H 0.2296 0.6538 0.7521 0.0600 Uiso +C7 C 0.0636(2) 0.5268(2) 0.5987(3) 0.0667 Uani +C8 C 0.20144(15) 0.65309(9) 1.00549(15) 0.0244 Uani +C9 C 0.11737(16) 0.66080(11) 0.9893(2) 0.0380 Uani +H6 H 0.0892 0.6389 0.9440 0.0460 Uiso +C10 C 0.24129(17) 0.68393(12) 1.07426(19) 0.0405 Uani +H7 H 0.2986 0.6777 1.0867 0.0490 Uiso +C11 C 0.30171(13) 0.55160(9) 0.99746(15) 0.0220 Uani +C12 C 0.36260(14) 0.51868(10) 0.95587(15) 0.0262 Uani +H8 H 0.3781 0.5250 0.8926 0.0310 Uiso +C13 C 0.19841(16) 0.72345(11) 1.12450(19) 0.0386 Uani +H9 H 0.2260 0.7443 1.1716 0.0460 Uiso +C14 C 0.11491(14) 0.73264(9) 1.10620(16) 0.0263 Uani +C15 C 0.07424(16) 0.70114(12) 1.0401(2) 0.0404 Uani +H10 H 0.0166 0.7069 1.0289 0.0480 Uiso +C16 C 0.07074(14) 0.77801(10) 1.15794(17) 0.0266 Uani +C17 C 0.27693(15) 0.54098(10) 1.08920(16) 0.0291 Uani +H11 H 0.2339 0.5624 1.1169 0.0350 Uiso +C18 C 0.31540(15) 0.49883(10) 1.14009(16) 0.0298 Uani +H12 H 0.2986 0.4915 1.2026 0.0360 Uiso +C19 C 0.37842(14) 0.46742(9) 1.09936(15) 0.0237 Uani +C20 C 0.40062(14) 0.47672(9) 1.00655(15) 0.0264 Uani +H13 H 0.4419 0.4543 0.9779 0.0320 Uiso +C21 C 0.42439(13) 0.42516(9) 1.15632(15) 0.0222 Uani +Cu1A Cu 0.060268(16) 0.852683(10) 1.311672(18) 0.0201 Uani +Cu1F Cu 0.439732(16) 0.352683(10) 1.311672(18) 0.0201 Uani +Cu1D Cu 0.560268(16) 0.352683(10) 1.188328(18) 0.0201 Uani +Cu1C Cu -0.060268(16) 0.852683(10) 1.188328(18) 0.0201 Uani +O4A O 0.38741(10) 0.69667(7) 0.71961(11) 0.0287 Uani +O5F O 0.40110(10) 0.58226(6) 0.73962(10) 0.0252 Uani +O6D O 0.51614(9) 0.59983(6) 0.88369(10) 0.0242 Uani +O7C O 0.49585(10) 0.71261(6) 0.86440(12) 0.0289 Uani +loop_ +_atom_site_aniso_label +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_23 +_atom_site_aniso_U_13 +_atom_site_aniso_U_12 +Cu1 0.02024(16) 0.01668(15) 0.02328(16) -0.00010(9) -0.00086(10) -0.00036(9) +O1 0.0287(8) 0.0205(8) 0.0307(8) -0.0010(6) 0.0060(7) 0.0016(6) +O2 0.080(2) 0.111(3) 0.090(2) -0.044(2) -0.0264(17) -0.0082(19) +O3 0.093(2) 0.184(4) 0.065(2) -0.030(2) -0.0367(17) 0.029(2) +O4 0.0287(8) 0.0261(8) 0.0313(8) -0.0092(7) 0.0027(7) -0.0009(7) +O5 0.0292(8) 0.0234(8) 0.0229(7) 0.0029(6) 0.0009(6) 0.0044(7) +O6 0.0244(8) 0.0238(7) 0.0245(7) 0.0004(6) 0.0010(6) 0.0042(6) +O7 0.0234(8) 0.0237(8) 0.0397(9) -0.0071(7) 0.0031(7) 0.0018(7) +P1 0.0232(3) 0.0204(3) 0.0221(3) -0.0017(2) 0.0009(2) 0.0044(2) +C1 0.0260(12) 0.0374(13) 0.0275(11) -0.0093(10) -0.0041(9) 0.0098(10) +C2 0.0352(15) 0.0577(18) 0.0433(15) -0.0160(14) 0.0004(12) -0.0068(13) +C3 0.0366(16) 0.085(3) 0.0536(19) -0.0282(18) -0.0052(14) -0.0062(16) +C4 0.0381(17) 0.085(3) 0.060(2) -0.0335(19) -0.0109(15) 0.0105(17) +C5 0.090(3) 0.093(3) 0.0326(16) -0.0018(17) -0.0190(17) 0.039(3) +C6 0.062(2) 0.0510(17) 0.0382(15) 0.0008(13) -0.0113(14) 0.0124(15) +C7 0.054(2) 0.078(3) 0.068(2) 0.001(2) -0.0065(18) 0.019(2) +C8 0.0284(11) 0.0198(10) 0.0249(10) -0.0012(8) 0.0038(9) 0.0043(9) +C9 0.0273(12) 0.0355(13) 0.0511(16) -0.0206(12) -0.0015(11) 0.0028(11) +C10 0.0309(13) 0.0475(16) 0.0432(14) -0.0208(12) -0.0059(11) 0.0123(12) +C11 0.0241(10) 0.0199(10) 0.0221(10) 0.0005(8) -0.0013(8) -0.0003(8) +C12 0.0288(12) 0.0279(11) 0.0218(10) 0.0000(9) 0.0033(9) 0.0046(9) +C13 0.0308(13) 0.0424(15) 0.0426(14) -0.0200(12) -0.0067(11) 0.0091(11) +C14 0.0259(11) 0.0252(11) 0.0278(11) -0.0032(9) 0.0019(9) 0.0043(9) +C15 0.0247(12) 0.0430(15) 0.0534(16) -0.0230(13) 0.0011(11) 0.0036(11) +C16 0.0280(12) 0.0219(11) 0.0299(11) -0.0024(9) 0.0031(9) -0.0010(9) +C17 0.0289(12) 0.0288(12) 0.0296(11) 0.0024(9) 0.0081(9) 0.0091(10) +C18 0.0326(12) 0.0319(12) 0.0249(11) 0.0036(9) 0.0063(9) 0.0076(10) +C19 0.0257(11) 0.0205(10) 0.0249(10) -0.0013(8) -0.0012(8) 0.0019(9) +C20 0.0262(11) 0.0268(11) 0.0262(11) -0.0002(9) 0.0028(9) 0.0054(9) +C21 0.0237(11) 0.0202(10) 0.0228(10) 0.0001(8) -0.0007(8) 0.0002(8) +Cu1A 0.02024 0.01668 0.02328 0.0001 0.00086 -0.00036 +Cu1F 0.02024 0.01668 0.02328 0.0001 -0.00086 0.00036 +Cu1D 0.02024 0.01668 0.02328 -0.0001 -0.00086 -0.00036 +Cu1C 0.02024 0.01668 0.02328 -0.0001 0.00086 0.00036 +O4A 0.0287 0.0261 0.0313 0.0092 -0.0027 -0.0009 +O5F 0.0292 0.0234 0.0229 -0.0029 0.0009 -0.0044 +O6D 0.0244 0.0238 0.0245 0.0004 0.001 0.0042 +O7C 0.0234 0.0237 0.0397 -0.0071 -0.0031 -0.0018 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Cu1 O1 1_555 1_555 +O1 P1 1_555 1_555 +O2 C7 1_555 1_555 +O3 H1 1_555 1_555 +O4 C16 1_555 1_555 +O5 C21 1_555 1_555 +O6 C21 1_555 1_555 +O7 C16 1_555 1_555 +P1 C1 1_555 1_555 +C1 C2 1_555 1_555 +C2 H2 1_555 1_555 +C3 C2 1_555 1_555 +H3 C3 1_555 1_555 +C4 C3 1_555 1_555 +C5 C4 1_555 1_555 +H4 C5 1_555 1_555 +C6 C1 1_555 1_555 +H5 C6 1_555 1_555 +C7 O3 1_555 1_555 +C8 P1 1_555 1_555 +C9 C8 1_555 1_555 +H6 C9 1_555 1_555 +C10 C8 1_555 1_555 +H7 C10 1_555 1_555 +C11 P1 1_555 1_555 +C12 C11 1_555 1_555 +H8 C12 1_555 1_555 +C13 C10 1_555 1_555 +H9 C13 1_555 1_555 +C14 C13 1_555 1_555 +C15 C9 1_555 1_555 +H10 C15 1_555 1_555 +C16 C14 1_555 1_555 +C17 C11 1_555 1_555 +H11 C17 1_555 1_555 +C18 C17 1_555 1_555 +H12 C18 1_555 1_555 +C19 C18 1_555 1_555 +C20 C12 1_555 1_555 +H13 C20 1_555 1_555 +C21 C19 1_555 1_555 +Cu1A O4 1_555 1_555 +Cu1F O5 1_555 1_555 +Cu1D O6 1_555 1_555 +Cu1C O7 1_555 1_555 +O4A Cu1 1_555 1_555 +O5F Cu1 1_555 1_555 +O6D Cu1 1_555 1_555 +O7C Cu1 1_555 1_555 +C4 C7 1_555 1_555 +C5 C6 1_555 1_555 +C14 C15 1_555 1_555 +C19 C20 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/ASR/ACODIH.cif b/notebooks/CoRE-MOF/structures/CR/ASR/ACODIH.cif new file mode 100644 index 0000000..4a08b80 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/ASR/ACODIH.cif @@ -0,0 +1,939 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ACODIH +_symmetry_cell_setting rhombohedral +_symmetry_space_group_name_H-M 'R -3' +_symmetry_Int_Tables_number 148 +_space_group_name_Hall '-R 3' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -y,x-y,z +3 -x+y,-x,z +4 2/3+x,1/3+y,1/3+z +5 2/3-y,1/3+x-y,1/3+z +6 2/3-x+y,1/3-x,1/3+z +7 1/3+x,2/3+y,2/3+z +8 1/3-y,2/3+x-y,2/3+z +9 1/3-x+y,2/3-x,2/3+z +10 -x,-y,-z +11 y,-x+y,-z +12 x-y,x,-z +13 1/3-x,2/3-y,2/3-z +14 1/3+y,2/3-x+y,2/3-z +15 1/3+x-y,2/3+x,2/3-z +16 2/3-x,1/3-y,1/3-z +17 2/3+y,1/3-x+y,1/3-z +18 2/3+x-y,1/3+x,1/3-z +_cell_length_a 34.340(3) +_cell_length_b 34.340(3) +_cell_length_c 19.451(2) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 19864.3 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Zn1 Zn 0.72831(2) 0.12767(2) 0.66024(3) +Zn2 Zn 0.51432(2) 0.00311(2) 1.07536(4) +Zn3 Zn 0.71566(4) 0.32589(4) 1.29541(6) +P1 P 0.62982(5) 0.07544(5) 1.07749(7) +P2 P 0.6667 0.3333 0.54562(16) +O1 O 0.58109(13) 0.04686(12) 1.06049(19) +O2 O 0.7001(2) 0.2694(2) 1.2501(3) +O3 O 0.6667 0.3333 1.3333 +O4 O 0.7089(3) -0.0563(3) 1.1886(4) +O5 O 0.77474(15) 0.14200(16) 0.8118(2) +O6 O 0.70979(15) 0.11597(15) 0.7570(2) +O7 O 0.5004(3) 0.0306(3) 1.1561(4) +O8 O 0.7054(2) -0.0299(2) 1.2848(3) +O9 O 0.70923(15) 0.16911(15) 0.6273(2) +O10 O 0.76614(16) 0.22583(15) 0.6871(2) +O11 O 0.6667 0.3333 0.4648(4) +O12 O 0.79419(12) 0.16592(13) 0.66208(18) +H1 H 0.7985 0.1962 0.6739 +C1 C 0.63977(19) 0.1243(2) 1.1242(3) +C2 C 0.6037(3) 0.1259(3) 1.1559(4) +H2 H 0.5739 0.1016 1.1504 +C3 C 0.6113(3) 0.1618(3) 1.1940(5) +H3 H 0.5868 0.1618 1.2167 +C4 C 0.6533(3) 0.1978(3) 1.2006(4) +C5 C 0.6881(3) 0.1981(3) 1.1688(4) +H4 H 0.7169 0.2242 1.1718 +C6 C 0.6835(3) 0.1612(2) 1.1314(4) +H5 H 0.7088 0.1612 1.1118 +C7 C 0.6569(4) 0.2366(4) 1.2403(6) +O13 O 0.6181(2) 0.2387(2) 1.2494(3) +C8 C 0.65196(19) 0.04696(19) 1.1274(3) +C9 C 0.6541(3) 0.0117(3) 1.0966(5) +H6 H 0.6433 0.0040 1.0508 +C10 C 0.6699(3) -0.0116(3) 1.1260(6) +H7 H 0.6728 -0.0336 1.1007 +C11 C 0.6818(2) -0.0043(2) 1.1907(5) +C12 C 0.6813(3) 0.0309(3) 1.2278(4) +H8 H 0.6911 0.0370 1.2743 +C13 C 0.6653(2) 0.0569(3) 1.1926(3) +H9 H 0.6643 0.0809 1.2153 +C14 C 0.7004(3) -0.0313(3) 1.2283(7) +C15 C 0.66267(18) 0.0931(2) 0.9993(3) +C16 C 0.6400(2) 0.0913(2) 0.9395(3) +H10 H 0.6090 0.0825 0.9407 +C17 C 0.7082(2) 0.1068(2) 0.9976(3) +H11 H 0.7235 0.1087 1.0392 +C18 C 0.6635(2) 0.1027(2) 0.8776(3) +H12 H 0.6486 0.1018 0.8360 +C19 C 0.7087(2) 0.1152(2) 0.8767(3) +C20 C 0.7315(2) 0.1179(2) 0.9362(3) +H13 H 0.7626 0.1271 0.9351 +C21 C 0.7338(2) 0.1256(3) 0.8091(3) +C22 C 0.6866(2) 0.2985(2) 0.5801(3) +C23 C 0.6675(3) 0.2544(2) 0.5540(4) +H14 H 0.6452 0.2446 0.5191 +C24 C 0.6811(2) 0.2252(2) 0.5787(4) +H15 H 0.6671 0.1950 0.5627 +C25 C 0.7154(2) 0.2405(2) 0.6270(3) +C26 C 0.7335(2) 0.2825(2) 0.6537(3) +H16 H 0.7558 0.2922 0.6885 +C27 C 0.7188(2) 0.3114(2) 0.6294(4) +H17 H 0.7318 0.3409 0.6478 +C28 C 0.7315(2) 0.2100(2) 0.6495(3) +Zn1D Zn 0.53900(2) -0.06603(3) -0.00643(3) +Zn1H Zn 0.73269(3) -0.06164(2) 1.32691(3) +Zn1A Zn 0.87233(2) 0.60064(3) 0.66024(3) +Zn1B Zn 0.39936(3) 0.27169(2) 0.66024(3) +Zn1D_2 Zn 0.53900(2) -0.06603(3) 0.99357(3) +Zn1_2 Zn 0.72831(2) 0.12767(2) 1.66024(3) +Zn1M Zn 0.46100(2) 0.06603(3) 1.00643(3) +Zn1F Zn 1.06164(2) 0.79434(2) 1.32691(3) +Zn1H_2 Zn 0.73269(3) -0.06164(2) -0.67309(3) +Zn1E Zn 0.06603(3) -0.39498(2) -0.00643(3) +Zn1C Zn 0.39498(2) -0.53900(2) -0.00643(3) +Zn1D_3 Zn 0.53900(2) -0.06603(3) 1.99357(3) +Zn2D Zn 0.66356(2) -0.15546(3) 0.40869(4) +Zn2H Zn 0.82212(3) 0.15235(2) 0.74203(4) +Zn2_2 Zn 0.51432(2) 0.00311(2) 0.07536(4) +Zn2N Zn 0.84454(3) 0.18099(2) 0.59131(4) +Zn2D_2 Zn 0.66356(2) -0.15546(3) 1.40869(4) +Zn2I Zn 0.48568(2) -0.00311(2) 0.92464(4) +Zn2A Zn 0.99689(2) 0.51121(3) 1.07536(4) +Zn2F Zn 0.84765(2) 0.66978(2) 0.74203(4) +Zn2H_2 Zn 0.82212(3) 0.15235(2) -0.25797(4) +Zn2D_3 Zn 0.66356(2) -0.15546(3) -0.59131(4) +Zn2I_2 Zn 0.48568(2) -0.00311(2) -0.07536(4) +Zn2H_3 Zn 0.82212(3) 0.15235(2) 1.74203(4) +Zn2P Zn 0.66978(2) -0.17788(3) 1.25797(4) +Zn2L Zn 0.81901(2) 0.66356(2) 0.59131(4) +Zn3D Zn 0.34078(4) -0.27690(6) 0.62874(6) +Zn3B Zn 0.61023(6) 0.28434(4) 1.29541(6) +Zn3C Zn 0.38233(4) -0.34078(4) 0.62874(6) +Zn3D_2 Zn 0.34078(4) -0.27690(6) 1.62874(6) +Zn3A Zn 0.67411(4) 0.38977(6) 1.29541(6) +Zn3L Zn 0.61767(4) 0.34078(4) 1.37126(6) +Zn3N Zn 0.72310(6) 0.38233(4) 1.37126(6) +Zn3M Zn 0.65922(4) 0.27690(6) 1.37126(6) +Zn3C_2 Zn 0.38233(4) -0.34078(4) 1.62874(6) +Zn3H Zn 0.94356(6) -0.04899(4) -0.03792(6) +Zn3G Zn 1.00744(4) 0.05644(6) -0.03792(6) +Zn3H_2 Zn 0.94356(6) -0.04899(4) 1.96208(6) +Zn3G_2 Zn 1.00744(4) 0.05644(6) 1.96208(6) +P1D P 0.59123(5) -0.11229(7) 0.41082(7) +P1D_2 P 0.59123(5) -0.11229(7) 1.41082(7) +P1A P 0.92456(5) 0.55438(7) 1.07749(7) +P1H P 0.77895(7) 0.03685(5) -0.25584(7) +P1H_2 P 0.77895(7) 0.03685(5) 1.74416(7) +P2D P 0.3334 -0.3333 -0.12105(16) +O1D O 0.61981(12) -0.13244(18) 0.39382(19) +O1D_2 O 0.61981(12) -0.13244(18) 1.39382(19) +O1A O 0.95314(12) 0.53423(18) 1.06049(19) +O1H O 0.79910(18) 0.08558(13) -0.27284(19) +O1H_2 O 0.79910(18) 0.08558(13) 1.72716(19) +O1H_3 O 0.79910(18) 0.08558(13) 0.72716(19) +O1_2 O 0.58109(13) 0.04686(12) 0.06049(19) +O1N O 0.86756(18) 0.24776(13) 0.60618(19) +O2D O 0.3973(2) -0.2360(3) 0.5834(3) +O2D_2 O 0.3973(2) -0.2360(3) 1.5834(3) +O2A O 0.7306(2) 0.4307(3) 1.2501(3) +O2H O 0.9026(3) -0.0334(2) -0.0832(3) +O2H_2 O 0.9026(3) -0.0334(2) 1.9168(3) +O2B O 0.5693(3) 0.2999(2) 1.2501(3) +O2C O 0.3668(2) -0.3973(2) 0.5834(3) +O3D O 0.3334 -0.3333 0.6666 +O3D_2 O 0.3334 -0.3333 1.6666 +O4D O 0.7230(3) 0.0985(4) 0.5219(4) +O4D_2 O 0.7230(3) 0.0985(4) 1.5219(4) +O4A O 1.0563(3) 0.7652(4) 1.1886(4) +O4H O 0.5681(4) -0.0422(3) -0.1447(4) +O4H_2 O 0.5681(4) -0.0422(3) 1.8553(4) +O5D O 0.52467(16) -0.03393(22) 0.1451(2) +O5D_2 O 0.52467(16) -0.03393(22) 1.1451(2) +O5A O 0.85800(16) 0.63274(22) 0.8118(2) +O5H O 0.70059(22) -0.10807(15) -0.5215(2) +O5H_2 O 0.70059(22) -0.10807(15) 1.4785(2) +O5H_3 O 0.70059(22) -0.10807(15) 0.4785(2) +O5O O 0.89193(15) 0.19133(16) 0.5215(2) +O6D O 0.55070(15) -0.07285(21) 0.0903(2) +O6D_2 O 0.55070(15) -0.07285(21) 1.0903(2) +O6A O 0.88403(15) 0.59382(21) 0.7570(2) +O6H O 0.73951(21) -0.04312(15) -0.5763(2) +O6H_2 O 0.73951(21) -0.04312(15) 1.4237(2) +O6B O 0.40618(21) 0.29021(15) 0.7570(2) +O7D O 0.6361(3) -0.1969(4) 0.4894(4) +O7H O 0.8635(4) 0.1663(3) 0.8228(4) +O7_2 O 0.5004(3) 0.0306(3) 0.1561(4) +O7N O 0.8031(4) 0.1671(3) 0.5106(4) +O7D_2 O 0.6361(3) -0.1969(4) 1.4894(4) +O8D O 0.6966(2) 0.0686(3) 0.6181(3) +O8D_2 O 0.6966(2) 0.0686(3) 1.6181(3) +O8A O 1.0299(2) 0.7353(3) 1.2848(3) +O8H O 0.5980(3) -0.0387(2) -0.0485(3) +O8H_2 O 0.5980(3) -0.0387(2) 1.9515(3) +O8E O 0.9314(3) 0.6279(2) 0.6181(3) +O8C O 0.3721(2) 0.3034(2) 0.6181(3) +O8H_3 O 0.5980(3) -0.0387(2) 0.9515(3) +O9A O 0.83089(15) 0.54012(21) 0.6273(2) +O9B O 0.45988(21) 0.29077(15) 0.6273(2) +O9D O 0.49756(15) -0.12655(21) -0.0394(2) +O9E O 0.12655(21) -0.37590(15) -0.0394(2) +O9C O 0.37590(15) -0.49756(15) -0.0394(2) +O9H O 0.79321(21) -0.04256(15) 1.2940(2) +O9D_2 O 0.49756(15) -0.12655(21) 0.9606(2) +O10A O 0.77417(15) 0.54031(22) 0.6871(2) +O10B O 0.45969(22) 0.23386(16) 0.6871(2) +O10D O 0.44084(15) -0.12636(22) 0.0204(2) +O10E O 0.12636(22) -0.43281(16) 0.0204(2) +O10C O 0.43281(16) -0.44084(15) 0.0204(2) +O11D O 0.3334 -0.3333 -0.2019(4) +O12M O 0.49925(13) 0.03840(18) 1.00459(18) +O12D O 0.50075(13) -0.03840(18) 0.99541(18) +O12D_2 O 0.50075(13) -0.03840(18) -0.00459(18) +O12H O 0.70506(18) -0.12752(12) 1.32875(18) +O12A O 0.83408(13) 0.62827(18) 0.66208(18) +O12B O 0.37173(18) 0.20581(12) 0.66208(18) +O12K O 0.62827(18) -0.20581(12) 0.33792(18) +O12H_2 O 0.70506(18) -0.12752(12) 0.32875(18) +O12O O 0.87248(12) 0.16741(13) 0.67125(18) +O12M_2 O 0.49925(13) 0.03840(18) 0.00459(18) +O12K_2 O 0.62827(18) -0.20581(12) 1.33792(18) +H1M H 0.5295 0.0644 0.9928 +H1D H 0.4705 -0.0644 1.0072 +H1D_2 H 0.4705 -0.0644 0.0072 +H1H H 0.7310 -0.1318 1.3406 +H1A H 0.8038 0.6023 0.6739 +H1B H 0.3977 0.2015 0.6739 +H1K H 0.6023 -0.2015 0.3261 +H1H_2 H 0.7310 -0.1318 0.3406 +H1O H 0.8682 0.1371 0.6594 +H1M_2 H 0.5295 0.0644 -0.0072 +H1K_2 H 0.6023 -0.2015 1.3261 +C1D C 0.5424(2) -0.15120(28) 0.4575(3) +C1D_2 C 0.5424(2) -0.15120(28) 1.4575(3) +C1A C 0.8757(2) 0.51547(28) 1.1242(3) +C1H C 0.81786(28) 0.02690(19) -0.2091(3) +C1H_2 C 0.81786(28) 0.02690(19) 1.7909(3) +C2D C 0.5408(3) -0.1889(4) 0.4892(4) +C2D_2 C 0.5408(3) -0.1889(4) 1.4892(4) +C2A C 0.8741(3) 0.4778(4) 1.1559(4) +C2H C 0.8555(4) 0.0630(3) -0.1774(4) +C2H_2 C 0.8555(4) 0.0630(3) 1.8226(4) +H2D H 0.5651 -0.1944 0.4837 +H2D_2 H 0.5651 -0.1944 1.4837 +H2A H 0.8984 0.4723 1.1504 +H2H H 0.8610 0.0928 -0.1829 +H2H_2 H 0.8610 0.0928 1.8171 +C3D C 0.5049(3) -0.2172(4) 0.5273(5) +C3D_2 C 0.5049(3) -0.2172(4) 1.5273(5) +C3A C 0.8382(3) 0.4495(4) 1.1940(5) +C3H C 0.8838(4) 0.0554(3) -0.1393(5) +C3H_2 C 0.8838(4) 0.0554(3) 1.8607(5) +H3D H 0.5049 -0.2417 0.5500 +H3D_2 H 0.5049 -0.2417 1.5500 +H3A H 0.8382 0.4250 1.2167 +H3H H 0.9083 0.0799 -0.1166 +H3H_2 H 0.9083 0.0799 1.8834 +C4D C 0.4689(3) -0.2112(4) 0.5339(4) +C4D_2 C 0.4689(3) -0.2112(4) 1.5339(4) +C4A C 0.8022(3) 0.4555(4) 1.2006(4) +C4H C 0.8778(4) 0.0134(3) -0.1327(4) +C4H_2 C 0.8778(4) 0.0134(3) 1.8673(4) +C5D C 0.4686(3) -0.1767(4) 0.5021(4) +C5D_2 C 0.4686(3) -0.1767(4) 1.5021(4) +C5A C 0.8019(3) 0.4900(4) 1.1688(4) +C5H C 0.8433(4) -0.0214(3) -0.1645(4) +C5H_2 C 0.8433(4) -0.0214(3) 1.8355(4) +H4D H 0.4425 -0.1740 0.5051 +H4D_2 H 0.4425 -0.1740 1.5051 +H4A H 0.7758 0.4927 1.1718 +H4H H 0.8406 -0.0502 -0.1615 +H4H_2 H 0.8406 -0.0502 1.8385 +C6D C 0.5055(2) -0.1444(4) 0.4647(4) +C6D_2 C 0.5055(2) -0.1444(4) 1.4647(4) +C6A C 0.8388(2) 0.5223(4) 1.1314(4) +C6H C 0.8110(4) -0.0168(3) -0.2019(4) +C6H_2 C 0.8110(4) -0.0168(3) 1.7981(4) +H5D H 0.5055 -0.1191 0.4451 +H5D_2 H 0.5055 -0.1191 1.4451 +H5A H 0.8388 0.5476 1.1118 +H5H H 0.7857 -0.0421 -0.2215 +H5H_2 H 0.7857 -0.0421 1.7785 +C7D C 0.4301(4) -0.2464(6) 0.5736(6) +C7D_2 C 0.4301(4) -0.2464(6) 1.5736(6) +C7A C 0.7634(4) 0.4203(6) 1.2403(6) +C7H C 0.9130(6) 0.0098(4) -0.0930(6) +C7H_2 C 0.9130(6) 0.0098(4) 1.9070(6) +O13D O 0.4280(2) -0.2873(3) 0.5827(3) +O13D_2 O 0.4280(2) -0.2873(3) 1.5827(3) +O13A O 0.7613(2) 0.3794(3) 1.2494(3) +O13H O 0.9539(3) 0.0486(2) -0.0839(3) +O13H_2 O 0.9539(3) 0.0486(2) 1.9161(3) +O13E O 0.2873(3) -0.2848(2) 0.5827(3) +O13E_2 O 0.2873(3) -0.2848(2) 1.5827(3) +O13B O 0.6206(3) 0.3819(2) 1.2494(3) +C8D C 0.61971(19) -0.06167(27) 0.4607(3) +C8D_2 C 0.61971(19) -0.06167(27) 1.4607(3) +C8A C 0.95304(19) 0.60500(27) 1.1274(3) +C8H C 0.72833(27) 0.01471(19) -0.2059(3) +C8H_2 C 0.72833(27) 0.01471(19) 1.7941(3) +C9D C 0.6550(3) -0.0243(4) 0.4299(5) +C9D_2 C 0.6550(3) -0.0243(4) 1.4299(5) +C9A C 0.9883(3) 0.6424(4) 1.0966(5) +C9H C 0.6909(4) 0.0126(3) -0.2367(5) +C9H_2 C 0.6909(4) 0.0126(3) 1.7633(5) +H6D H 0.6627 -0.0274 0.3841 +H6D_2 H 0.6627 -0.0274 1.3841 +H6A H 0.9960 0.6393 1.0508 +H6H H 0.6940 0.0234 -0.2825 +H6H_2 H 0.6940 0.0234 1.7175 +C10D C 0.6783(3) 0.0148(4) 0.4593(6) +C10D_2 C 0.6783(3) 0.0148(4) 1.4593(6) +C10A C 1.0116(3) 0.6815(4) 1.1260(6) +C10H C 0.6518(4) -0.0032(3) -0.2073(6) +C10H_2 C 0.6518(4) -0.0032(3) 1.7927(6) +H7D H 0.7003 0.0397 0.4340 +H7D_2 H 0.7003 0.0397 1.4340 +H7A H 1.0336 0.7064 1.1007 +H7H H 0.6269 -0.0061 -0.2326 +H7H_2 H 0.6269 -0.0061 1.7674 +C11D C 0.6710(2) 0.0194(3) 0.5240(5) +C11D_2 C 0.6710(2) 0.0194(3) 1.5240(5) +C11A C 1.0043(2) 0.6861(3) 1.1907(5) +C11H C 0.6472(3) -0.0151(2) -0.1426(5) +C11H_2 C 0.6472(3) -0.0151(2) 1.8574(5) +C12D C 0.6358(3) -0.0163(4) 0.5611(4) +C12D_2 C 0.6358(3) -0.0163(4) 1.5611(4) +C12A C 0.9691(3) 0.6504(4) 1.2278(4) +C12H C 0.6829(4) -0.0146(3) -0.1055(4) +C12H_2 C 0.6829(4) -0.0146(3) 1.8945(4) +H8D H 0.6297 -0.0126 0.6076 +H8D_2 H 0.6297 -0.0126 1.6076 +H8A H 0.9630 0.6541 1.2743 +H8H H 0.6792 -0.0244 -0.0590 +H8H_2 H 0.6792 -0.0244 1.9410 +C13D C 0.6098(3) -0.0583(4) 0.5259(3) +C13D_2 C 0.6098(3) -0.0583(4) 1.5259(3) +C13A C 0.9431(3) 0.6084(4) 1.1926(3) +C13H C 0.7249(4) 0.0014(2) -0.1407(3) +C13H_2 C 0.7249(4) 0.0014(2) 1.8593(3) +H9D H 0.5858 -0.0833 0.5486 +H9D_2 H 0.5858 -0.0833 1.5486 +H9A H 0.9191 0.5834 1.2153 +H9H H 0.7499 0.0024 -0.1180 +H9H_2 H 0.7499 0.0024 1.8820 +C14D C 0.6980(3) 0.0650(4) 0.5616(7) +C14D_2 C 0.6980(3) 0.0650(4) 1.5616(7) +C14A C 1.0313(3) 0.7317(4) 1.2283(7) +C14H C 0.6016(4) -0.0337(3) -0.1050(7) +C14H_2 C 0.6016(4) -0.0337(3) 1.8950(7) +C15D C 0.5736(2) -0.09710(27) 0.3326(3) +C15D_2 C 0.5736(2) -0.09710(27) 1.3326(3) +C15A C 0.9069(2) 0.56957(27) 0.9993(3) +C15H C 0.76376(27) 0.00400(18) -0.3340(3) +C15H_2 C 0.76376(27) 0.00400(18) 1.6660(3) +C16D C 0.5754(2) -0.1180(3) 0.2728(3) +C16D_2 C 0.5754(2) -0.1180(3) 1.2728(3) +C16A C 0.9087(2) 0.5487(3) 0.9395(3) +C16H C 0.7846(3) 0.0267(2) -0.3938(3) +C16H_2 C 0.7846(3) 0.0267(2) 1.6062(3) +H10D H 0.5842 -0.1402 0.2740 +H10D_2 H 0.5842 -0.1402 1.2740 +H10A H 0.9175 0.5265 0.9407 +H10H H 0.8068 0.0577 -0.3926 +H10H_2 H 0.8068 0.0577 1.6074 +C17D C 0.5599(2) -0.0653(3) 0.3309(3) +C17D_2 C 0.5599(2) -0.0653(3) 1.3309(3) +C17A C 0.8932(2) 0.6014(3) 0.9976(3) +C17H C 0.7319(3) -0.0415(2) -0.3357(3) +C17H_2 C 0.7319(3) -0.0415(2) 1.6643(3) +H11D H 0.5580 -0.0519 0.3725 +H11D_2 H 0.5580 -0.0519 1.3725 +H11A H 0.8913 0.6148 1.0392 +H11H H 0.7185 -0.0568 -0.2941 +H11H_2 H 0.7185 -0.0568 1.7059 +C18D C 0.5640(2) -0.1059(3) 0.2109(3) +C18D_2 C 0.5640(2) -0.1059(3) 1.2109(3) +C18A C 0.8973(2) 0.5608(3) 0.8776(3) +C18H C 0.7725(3) 0.0032(2) -0.4557(3) +C18H_2 C 0.7725(3) 0.0032(2) 1.5443(3) +H12D H 0.5649 -0.1199 0.1693 +H12D_2 H 0.5649 -0.1199 1.1693 +H12A H 0.8982 0.5468 0.8360 +H12H H 0.7865 0.0181 -0.4973 +H12H_2 H 0.7865 0.0181 1.5027 +C19D C 0.5515(2) -0.0732(3) 0.2100(3) +C19D_2 C 0.5515(2) -0.0732(3) 1.2100(3) +C19A C 0.8848(2) 0.5935(3) 0.8767(3) +C19H C 0.7398(3) -0.0420(2) -0.4566(3) +C19H_2 C 0.7398(3) -0.0420(2) 1.5434(3) +C20D C 0.5488(2) -0.0531(3) 0.2695(3) +C20D_2 C 0.5488(2) -0.0531(3) 1.2695(3) +C20A C 0.8821(2) 0.6136(3) 0.9362(3) +C20H C 0.7197(3) -0.0648(2) -0.3971(3) +C20H_2 C 0.7197(3) -0.0648(2) 1.6029(3) +H13D H 0.5396 -0.0312 0.2684 +H13D_2 H 0.5396 -0.0312 1.2684 +H13A H 0.8729 0.6355 0.9351 +H13H H 0.6978 -0.0959 -0.3982 +H13H_2 H 0.6978 -0.0959 1.6018 +C21D C 0.5411(3) -0.0585(4) 0.1424(3) +C21D_2 C 0.5411(3) -0.0585(4) 1.1424(3) +C21A C 0.8744(3) 0.6082(4) 0.8091(3) +C21H C 0.7251(4) -0.0671(2) -0.5242(3) +C21H_2 C 0.7251(4) -0.0671(2) 1.4758(3) +C22A C 0.7015(2) 0.3881(3) 0.5801(3) +C22B C 0.6119(3) 0.3134(2) 0.5801(3) +C22D C 0.3682(2) -0.2786(3) -0.0866(3) +C22E C 0.2786(3) -0.3533(2) -0.0866(3) +C22C C 0.3533(2) -0.3682(2) -0.0866(3) +C23A C 0.7456(2) 0.4131(4) 0.5540(4) +C23B C 0.5869(4) 0.3325(3) 0.5540(4) +C23D C 0.4123(2) -0.2536(4) -0.1127(4) +C23E C 0.2536(4) -0.3342(3) -0.1127(4) +C23C C 0.3342(3) -0.4123(2) -0.1127(4) +H14A H 0.7554 0.4006 0.5191 +H14B H 0.5994 0.3548 0.5191 +H14D H 0.4221 -0.2661 -0.1476 +H14E H 0.2661 -0.3119 -0.1476 +H14C H 0.3119 -0.4221 -0.1476 +C24A C 0.7748(2) 0.4559(3) 0.5787(4) +C24B C 0.5441(3) 0.3189(2) 0.5787(4) +C24D C 0.4415(2) -0.2108(3) -0.0880(4) +C24E C 0.2108(3) -0.3478(2) -0.0880(4) +C24C C 0.3478(2) -0.4415(2) -0.0880(4) +H15A H 0.8050 0.4721 0.5627 +H15B H 0.5279 0.3329 0.5627 +H15D H 0.4717 -0.1946 -0.1040 +H15E H 0.1946 -0.3338 -0.1040 +H15C H 0.3338 -0.4717 -0.1040 +C25A C 0.7595(2) 0.4749(3) 0.6270(3) +C25B C 0.5251(3) 0.2846(2) 0.6270(3) +C25D C 0.4262(2) -0.1918(3) -0.0397(3) +C25E C 0.1918(3) -0.3821(2) -0.0397(3) +C25C C 0.3821(2) -0.4262(2) -0.0397(3) +C26A C 0.7175(2) 0.4510(3) 0.6537(3) +C26B C 0.5490(3) 0.2665(2) 0.6537(3) +C26D C 0.3842(2) -0.2157(3) -0.0130(3) +C26E C 0.2157(3) -0.4002(2) -0.0130(3) +C26C C 0.4002(2) -0.3842(2) -0.0130(3) +H16A H 0.7078 0.4636 0.6885 +H16B H 0.5364 0.2442 0.6885 +H16D H 0.3745 -0.2031 0.0218 +H16E H 0.2031 -0.4225 0.0218 +H16C H 0.4225 -0.3745 0.0218 +C27A C 0.6886(2) 0.4074(3) 0.6294(4) +C27B C 0.5926(3) 0.2812(2) 0.6294(4) +C27D C 0.3553(2) -0.2593(3) -0.0373(4) +C27E C 0.2593(3) -0.3855(2) -0.0373(4) +C27C C 0.3855(2) -0.3553(2) -0.0373(4) +H17A H 0.6591 0.3909 0.6478 +H17B H 0.6091 0.2682 0.6478 +H17D H 0.3258 -0.2758 -0.0189 +H17E H 0.2758 -0.3985 -0.0189 +H17C H 0.3985 -0.3258 -0.0189 +C28A C 0.7900(2) 0.5215(3) 0.6495(3) +C28B C 0.4785(3) 0.2685(2) 0.6495(3) +C28D C 0.4567(2) -0.1452(3) -0.0172(3) +C28E C 0.1452(3) -0.3982(2) -0.0172(3) +C28C C 0.3982(2) -0.4567(2) -0.0172(3) +O14? O 0.9221(3) 0.0239(3) 0.9683(5) +O15? O 0.8613(5) 0.2012(5) 0.8007(7) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Zn1 O6 1_555 1_555 +Zn2 O1 1_555 1_555 +Zn3 O2 1_555 1_555 +P1 O1 1_555 1_555 +P2 O11 1_555 1_555 +O2 C7 1_555 1_555 +O3 Zn3 1_555 1_555 +O4 C14 1_555 1_555 +O5 C21 1_555 1_555 +O6 C21 1_555 1_555 +O7 Zn2 1_555 1_555 +O8 C14 1_555 1_555 +O9 Zn1 1_555 1_555 +O10 C28 1_555 1_555 +O12 Zn1 1_555 1_555 +H1 O12 1_555 1_555 +C1 P1 1_555 1_555 +C2 C1 1_555 1_555 +H2 C2 1_555 1_555 +C3 C2 1_555 1_555 +H3 C3 1_555 1_555 +C4 C3 1_555 1_555 +C5 C4 1_555 1_555 +H4 C5 1_555 1_555 +C6 C1 1_555 1_555 +H5 C6 1_555 1_555 +C7 C4 1_555 1_555 +O13 C7 1_555 1_555 +C8 P1 1_555 1_555 +C9 C8 1_555 1_555 +H6 C9 1_555 1_555 +C10 C9 1_555 1_555 +H7 C10 1_555 1_555 +C11 C10 1_555 1_555 +C12 C11 1_555 1_555 +H8 C12 1_555 1_555 +C13 C8 1_555 1_555 +H9 C13 1_555 1_555 +C14 C11 1_555 1_555 +C15 P1 1_555 1_555 +C16 C15 1_555 1_555 +H10 C16 1_555 1_555 +C17 C15 1_555 1_555 +H11 C17 1_555 1_555 +C18 C16 1_555 1_555 +H12 C18 1_555 1_555 +C19 C18 1_555 1_555 +C20 C17 1_555 1_555 +H13 C20 1_555 1_555 +C21 C19 1_555 1_555 +C22 P2 1_555 1_555 +C23 C22 1_555 1_555 +H14 C23 1_555 1_555 +C24 C23 1_555 1_555 +H15 C24 1_555 1_555 +C25 C24 1_555 1_555 +C26 C25 1_555 1_555 +H16 C26 1_555 1_555 +C27 C22 1_555 1_555 +H17 C27 1_555 1_555 +C28 O9 1_555 1_555 +Zn1D O6D 1_555 1_555 +Zn1H O8 1_555 1_555 +Zn1A O6A 1_555 1_555 +Zn1B O6B 1_555 1_555 +Zn1D_2 O6D_2 1_555 1_555 +Zn1_2 O8D_2 1_555 1_555 +Zn1M O12M 1_555 1_555 +Zn1F O8A 1_555 1_555 +Zn1H_2 O6H 1_555 1_555 +Zn1E O9E 1_555 1_555 +Zn1C O9C 1_555 1_555 +Zn1D_3 O8H_2 1_555 1_555 +Zn2D O1D 1_555 1_555 +Zn2H O5 1_555 1_555 +Zn2_2 O1_2 1_555 1_555 +Zn2N O12 1_555 1_555 +Zn2D_2 O1D_2 1_555 1_555 +Zn2I O12M 1_555 1_555 +Zn2A O1A 1_555 1_555 +Zn2F O5A 1_555 1_555 +Zn2H_2 O1H 1_555 1_555 +Zn2D_3 O5H 1_555 1_555 +Zn2I_2 O12D_2 1_555 1_555 +Zn2H_3 O1H_2 1_555 1_555 +Zn2P O12H 1_555 1_555 +Zn2L O12A 1_555 1_555 +Zn3D O2D 1_555 1_555 +Zn3B O3 1_555 1_555 +Zn3C O2C 1_555 1_555 +Zn3D_2 O2D_2 1_555 1_555 +Zn3A O3 1_555 1_555 +Zn3L O3 1_555 1_555 +Zn3N O3 1_555 1_555 +Zn3M O3 1_555 1_555 +Zn3C_2 O3D_2 1_555 1_555 +Zn3H O2H 1_555 1_555 +Zn3G O13H 1_555 1_555 +Zn3H_2 O2H_2 1_555 1_555 +Zn3G_2 O13H_2 1_555 1_555 +P1D O1D 1_555 1_555 +P1D_2 O1D_2 1_555 1_555 +P1A O1A 1_555 1_555 +P1H O1H 1_555 1_555 +P1H_2 O1H_2 1_555 1_555 +P2D O11D 1_555 1_555 +O1H_3 Zn2H 1_555 1_555 +O1N Zn2N 1_555 1_555 +O2D C7D 1_555 1_555 +O2D_2 C7D_2 1_555 1_555 +O2A Zn3A 1_555 1_555 +O2H C7H 1_555 1_555 +O2H_2 C7H_2 1_555 1_555 +O2B Zn3B 1_555 1_555 +O3D Zn3D 1_555 1_555 +O3D_2 Zn3D_2 1_555 1_555 +O4D C14D 1_555 1_555 +O4D_2 C14D_2 1_555 1_555 +O4A C14A 1_555 1_555 +O4H C14H 1_555 1_555 +O4H_2 C14H_2 1_555 1_555 +O5D Zn2_2 1_555 1_555 +O5D_2 Zn2 1_555 1_555 +O5A C21A 1_555 1_555 +O5H C21H 1_555 1_555 +O5H_2 Zn2D_2 1_555 1_555 +O5H_3 Zn2D 1_555 1_555 +O5O Zn2N 1_555 1_555 +O6D C21D 1_555 1_555 +O6D_2 C21D_2 1_555 1_555 +O6A C21A 1_555 1_555 +O6H C21H 1_555 1_555 +O6H_2 Zn1H 1_555 1_555 +O7D Zn2D 1_555 1_555 +O7H Zn2H 1_555 1_555 +O7_2 Zn2_2 1_555 1_555 +O7N Zn2N 1_555 1_555 +O7D_2 Zn2D_2 1_555 1_555 +O8D Zn1 1_555 1_555 +O8D_2 C14D_2 1_555 1_555 +O8A C14A 1_555 1_555 +O8H Zn1D 1_555 1_555 +O8H_2 C14H_2 1_555 1_555 +O8E Zn1A 1_555 1_555 +O8C Zn1B 1_555 1_555 +O8H_3 Zn1D_2 1_555 1_555 +O9A Zn1A 1_555 1_555 +O9B Zn1B 1_555 1_555 +O9D Zn1D 1_555 1_555 +O9E C28E 1_555 1_555 +O9C C28C 1_555 1_555 +O9H Zn1H 1_555 1_555 +O9D_2 Zn1D_2 1_555 1_555 +O10A C28A 1_555 1_555 +O10B C28B 1_555 1_555 +O10D C28D 1_555 1_555 +O10E C28E 1_555 1_555 +O10C C28C 1_555 1_555 +O12M Zn2 1_555 1_555 +O12D Zn2 1_555 1_555 +O12D_2 Zn1D 1_555 1_555 +O12H Zn1H 1_555 1_555 +O12A Zn1A 1_555 1_555 +O12B Zn1B 1_555 1_555 +O12K Zn2D 1_555 1_555 +O12H_2 Zn2D 1_555 1_555 +O12O Zn2H 1_555 1_555 +O12M_2 Zn2_2 1_555 1_555 +O12K_2 Zn2D_2 1_555 1_555 +H1M O12M 1_555 1_555 +H1D O12D 1_555 1_555 +H1D_2 O12D_2 1_555 1_555 +H1H O12H 1_555 1_555 +H1A O12A 1_555 1_555 +H1B O12B 1_555 1_555 +H1K O12K 1_555 1_555 +H1H_2 O12H_2 1_555 1_555 +H1O O12O 1_555 1_555 +H1M_2 O12M_2 1_555 1_555 +H1K_2 O12K_2 1_555 1_555 +C1D P1D 1_555 1_555 +C1D_2 P1D_2 1_555 1_555 +C1A P1A 1_555 1_555 +C1H P1H 1_555 1_555 +C1H_2 P1H_2 1_555 1_555 +C2D C1D 1_555 1_555 +C2D_2 C1D_2 1_555 1_555 +C2A C1A 1_555 1_555 +C2H C1H 1_555 1_555 +C2H_2 C1H_2 1_555 1_555 +H2D C2D 1_555 1_555 +H2D_2 C2D_2 1_555 1_555 +H2A C2A 1_555 1_555 +H2H C2H 1_555 1_555 +H2H_2 C2H_2 1_555 1_555 +C3D C2D 1_555 1_555 +C3D_2 C2D_2 1_555 1_555 +C3A C2A 1_555 1_555 +C3H C2H 1_555 1_555 +C3H_2 C2H_2 1_555 1_555 +H3D C3D 1_555 1_555 +H3D_2 C3D_2 1_555 1_555 +H3A C3A 1_555 1_555 +H3H C3H 1_555 1_555 +H3H_2 C3H_2 1_555 1_555 +C4D C3D 1_555 1_555 +C4D_2 C3D_2 1_555 1_555 +C4A C3A 1_555 1_555 +C4H C3H 1_555 1_555 +C4H_2 C3H_2 1_555 1_555 +C5D C4D 1_555 1_555 +C5D_2 C4D_2 1_555 1_555 +C5A C4A 1_555 1_555 +C5H C4H 1_555 1_555 +C5H_2 C4H_2 1_555 1_555 +H4D C5D 1_555 1_555 +H4D_2 C5D_2 1_555 1_555 +H4A C5A 1_555 1_555 +H4H C5H 1_555 1_555 +H4H_2 C5H_2 1_555 1_555 +C6D C1D 1_555 1_555 +C6D_2 C1D_2 1_555 1_555 +C6A C1A 1_555 1_555 +C6H C1H 1_555 1_555 +C6H_2 C1H_2 1_555 1_555 +H5D C6D 1_555 1_555 +H5D_2 C6D_2 1_555 1_555 +H5A C6A 1_555 1_555 +H5H C6H 1_555 1_555 +H5H_2 C6H_2 1_555 1_555 +C7D C4D 1_555 1_555 +C7D_2 C4D_2 1_555 1_555 +C7A O2A 1_555 1_555 +C7H C4H 1_555 1_555 +C7H_2 C4H_2 1_555 1_555 +O13D Zn3C 1_555 1_555 +O13D_2 Zn3C_2 1_555 1_555 +O13A Zn3 1_555 1_555 +O13H C7H 1_555 1_555 +O13H_2 C7H_2 1_555 1_555 +O13E Zn3D 1_555 1_555 +O13E_2 Zn3D_2 1_555 1_555 +O13B Zn3A 1_555 1_555 +C8D P1D 1_555 1_555 +C8D_2 P1D_2 1_555 1_555 +C8A P1A 1_555 1_555 +C8H P1H 1_555 1_555 +C8H_2 P1H_2 1_555 1_555 +C9D C8D 1_555 1_555 +C9D_2 C8D_2 1_555 1_555 +C9A C8A 1_555 1_555 +C9H C8H 1_555 1_555 +C9H_2 C8H_2 1_555 1_555 +H6D C9D 1_555 1_555 +H6D_2 C9D_2 1_555 1_555 +H6A C9A 1_555 1_555 +H6H C9H 1_555 1_555 +H6H_2 C9H_2 1_555 1_555 +C10D C9D 1_555 1_555 +C10D_2 C9D_2 1_555 1_555 +C10A C9A 1_555 1_555 +C10H C9H 1_555 1_555 +C10H_2 C9H_2 1_555 1_555 +H7D C10D 1_555 1_555 +H7D_2 C10D_2 1_555 1_555 +H7A C10A 1_555 1_555 +H7H C10H 1_555 1_555 +H7H_2 C10H_2 1_555 1_555 +C11D C10D 1_555 1_555 +C11D_2 C10D_2 1_555 1_555 +C11A C10A 1_555 1_555 +C11H C10H 1_555 1_555 +C11H_2 C10H_2 1_555 1_555 +C12D C11D 1_555 1_555 +C12D_2 C11D_2 1_555 1_555 +C12A C11A 1_555 1_555 +C12H C11H 1_555 1_555 +C12H_2 C11H_2 1_555 1_555 +H8D C12D 1_555 1_555 +H8D_2 C12D_2 1_555 1_555 +H8A C12A 1_555 1_555 +H8H C12H 1_555 1_555 +H8H_2 C12H_2 1_555 1_555 +C13D C8D 1_555 1_555 +C13D_2 C8D_2 1_555 1_555 +C13A C8A 1_555 1_555 +C13H C8H 1_555 1_555 +C13H_2 C8H_2 1_555 1_555 +H9D C13D 1_555 1_555 +H9D_2 C13D_2 1_555 1_555 +H9A C13A 1_555 1_555 +H9H C13H 1_555 1_555 +H9H_2 C13H_2 1_555 1_555 +C14D O8D 1_555 1_555 +C14D_2 C11D_2 1_555 1_555 +C14A C11A 1_555 1_555 +C14H O8H 1_555 1_555 +C14H_2 C11H_2 1_555 1_555 +C15D P1D 1_555 1_555 +C15D_2 P1D_2 1_555 1_555 +C15A P1A 1_555 1_555 +C15H P1H 1_555 1_555 +C15H_2 P1H_2 1_555 1_555 +C16D C15D 1_555 1_555 +C16D_2 C15D_2 1_555 1_555 +C16A C15A 1_555 1_555 +C16H C15H 1_555 1_555 +C16H_2 C15H_2 1_555 1_555 +H10D C16D 1_555 1_555 +H10D_2 C16D_2 1_555 1_555 +H10A C16A 1_555 1_555 +H10H C16H 1_555 1_555 +H10H_2 C16H_2 1_555 1_555 +C17D C15D 1_555 1_555 +C17D_2 C15D_2 1_555 1_555 +C17A C15A 1_555 1_555 +C17H C15H 1_555 1_555 +C17H_2 C15H_2 1_555 1_555 +H11D C17D 1_555 1_555 +H11D_2 C17D_2 1_555 1_555 +H11A C17A 1_555 1_555 +H11H C17H 1_555 1_555 +H11H_2 C17H_2 1_555 1_555 +C18D C16D 1_555 1_555 +C18D_2 C16D_2 1_555 1_555 +C18A C16A 1_555 1_555 +C18H C16H 1_555 1_555 +C18H_2 C16H_2 1_555 1_555 +H12D C18D 1_555 1_555 +H12D_2 C18D_2 1_555 1_555 +H12A C18A 1_555 1_555 +H12H C18H 1_555 1_555 +H12H_2 C18H_2 1_555 1_555 +C19D C18D 1_555 1_555 +C19D_2 C18D_2 1_555 1_555 +C19A C18A 1_555 1_555 +C19H C18H 1_555 1_555 +C19H_2 C18H_2 1_555 1_555 +C20D C17D 1_555 1_555 +C20D_2 C17D_2 1_555 1_555 +C20A C17A 1_555 1_555 +C20H C17H 1_555 1_555 +C20H_2 C17H_2 1_555 1_555 +H13D C20D 1_555 1_555 +H13D_2 C20D_2 1_555 1_555 +H13A C20A 1_555 1_555 +H13H C20H 1_555 1_555 +H13H_2 C20H_2 1_555 1_555 +C21D O5D 1_555 1_555 +C21D_2 O5D_2 1_555 1_555 +C21A C19A 1_555 1_555 +C21H C19H 1_555 1_555 +C21H_2 O5H_2 1_555 1_555 +C22A P2 1_555 1_555 +C22B P2 1_555 1_555 +C22D P2D 1_555 1_555 +C22E P2D 1_555 1_555 +C22C P2D 1_555 1_555 +C23A C22A 1_555 1_555 +C23B C22B 1_555 1_555 +C23D C22D 1_555 1_555 +C23E C22E 1_555 1_555 +C23C C22C 1_555 1_555 +H14A C23A 1_555 1_555 +H14B C23B 1_555 1_555 +H14D C23D 1_555 1_555 +H14E C23E 1_555 1_555 +H14C C23C 1_555 1_555 +C24A C23A 1_555 1_555 +C24B C23B 1_555 1_555 +C24D C23D 1_555 1_555 +C24E C23E 1_555 1_555 +C24C C23C 1_555 1_555 +H15A C24A 1_555 1_555 +H15B C24B 1_555 1_555 +H15D C24D 1_555 1_555 +H15E C24E 1_555 1_555 +H15C C24C 1_555 1_555 +C25A C24A 1_555 1_555 +C25B C24B 1_555 1_555 +C25D C24D 1_555 1_555 +C25E C24E 1_555 1_555 +C25C C24C 1_555 1_555 +C26A C25A 1_555 1_555 +C26B C25B 1_555 1_555 +C26D C25D 1_555 1_555 +C26E C25E 1_555 1_555 +C26C C25C 1_555 1_555 +H16A C26A 1_555 1_555 +H16B C26B 1_555 1_555 +H16D C26D 1_555 1_555 +H16E C26E 1_555 1_555 +H16C C26C 1_555 1_555 +C27A C22A 1_555 1_555 +C27B C22B 1_555 1_555 +C27D C22D 1_555 1_555 +C27E C22E 1_555 1_555 +C27C C22C 1_555 1_555 +H17A C27A 1_555 1_555 +H17B C27B 1_555 1_555 +H17D C27D 1_555 1_555 +H17E C27E 1_555 1_555 +H17C C27C 1_555 1_555 +C28A O9A 1_555 1_555 +C28B O9B 1_555 1_555 +C28D O9D 1_555 1_555 +C28E C25E 1_555 1_555 +C28C C25C 1_555 1_555 +O12 Zn2H 1_555 1_555 +C5 C6 1_555 1_555 +O13 Zn3B 1_555 1_555 +C12 C13 1_555 1_555 +C19 C20 1_555 1_555 +C25 C28 1_555 1_555 +C26 C27 1_555 1_555 +Zn1D_2 O12D 1_555 1_555 +Zn2_2 O12D_2 1_555 1_555 +Zn2N O12O 1_555 1_555 +Zn2D_2 O12H 1_555 1_555 +Zn2I O12D 1_555 1_555 +Zn2F O12A 1_555 1_555 +Zn2I_2 O12M_2 1_555 1_555 +Zn2P O12K_2 1_555 1_555 +Zn3C O3D 1_555 1_555 +O6H_2 C21H_2 1_555 1_555 +C4A C7A 1_555 1_555 +C5D C6D 1_555 1_555 +C5D_2 C6D_2 1_555 1_555 +C5A C6A 1_555 1_555 +C5H C6H 1_555 1_555 +C5H_2 C6H_2 1_555 1_555 +C7D O13D 1_555 1_555 +C7D_2 O13D_2 1_555 1_555 +C7A O13A 1_555 1_555 +C11D C14D 1_555 1_555 +C11H C14H 1_555 1_555 +C12D C13D 1_555 1_555 +C12D_2 C13D_2 1_555 1_555 +C12A C13A 1_555 1_555 +C12H C13H 1_555 1_555 +C12H_2 C13H_2 1_555 1_555 +C19D C20D 1_555 1_555 +C19D C21D 1_555 1_555 +C19D_2 C20D_2 1_555 1_555 +C19D_2 C21D_2 1_555 1_555 +C19A C20A 1_555 1_555 +C19H C20H 1_555 1_555 +C19H_2 C20H_2 1_555 1_555 +C19H_2 C21H_2 1_555 1_555 +C25A C28A 1_555 1_555 +C25B C28B 1_555 1_555 +C25D C28D 1_555 1_555 +C26A C27A 1_555 1_555 +C26B C27B 1_555 1_555 +C26D C27D 1_555 1_555 +C26E C27E 1_555 1_555 +C26C C27C 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/ASR/ACOLUB.cif b/notebooks/CoRE-MOF/structures/CR/ASR/ACOLUB.cif new file mode 100644 index 0000000..02e5e2d --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/ASR/ACOLUB.cif @@ -0,0 +1,388 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ACOLUB +_symmetry_cell_setting monoclinic +_symmetry_space_group_name_H-M 'C 2/c' +_symmetry_Int_Tables_number 15 +_space_group_name_Hall '-C 2yc' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,y,1/2-z +3 1/2+x,1/2+y,z +4 1/2-x,1/2+y,1/2-z +5 -x,-y,-z +6 x,-y,1/2+z +7 1/2-x,1/2-y,-z +8 1/2+x,1/2-y,1/2+z +_cell_length_a 29.766(6) +_cell_length_b 20.293(5) +_cell_length_c 16.483(4) +_cell_angle_alpha 90 +_cell_angle_beta 111.107(4) +_cell_angle_gamma 90 +_cell_volume 9288.43 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Cd1 Cd 0.7500 0.2500 0.5000 +Cd2 Cd 0.77216(3) 0.41563(3) 0.54923(4) +N1 N 0.7665(3) 0.5188(3) 0.5865(5) +N2 N 0.7584(3) 0.6253(3) 0.5736(5) +O1 O 0.5000 0.3243(4) 0.7500 +O2 O 0.6223(2) 0.3297(3) 0.8745(4) +O3 O 0.5952(2) 0.3086(3) 1.0485(4) +O4 O 0.4815(2) 0.2926(4) 0.9384(5) +O5 O 0.7482(2) 0.3788(3) 0.6496(4) +O6 O 0.7281(2) 0.2739(3) 0.6119(4) +O7 O 0.7233(3) 0.4494(4) 1.3965(4) +O8 O 0.7194(2) 0.3497(3) 1.4436(4) +O9 O 0.3189(2) 0.1880(3) 1.0613(4) +O10 O 0.3397(3) 0.0940(4) 1.0177(6) +C1 C 0.5493(3) 0.3146(4) 0.8985(5) +C2 C 0.5216(3) 0.3621(5) 0.8263(5) +H1 H 0.4971 0.3850 0.8415 +H2 H 0.5433 0.3946 0.8173 +C3 C 0.5887(3) 0.2797(5) 0.8758(6) +H3 H 0.6044 0.2465 0.9190 +H4 H 0.5753 0.2586 0.8194 +C4 C 0.5719(3) 0.3519(5) 0.9812(5) +H5 H 0.5949 0.3834 0.9746 +H6 H 0.5474 0.3761 0.9947 +C5 C 0.5154(3) 0.2597(5) 0.9092(6) +H7 H 0.4990 0.2377 0.8543 +H8 H 0.5336 0.2273 0.9516 +C6 C 0.6486(3) 0.3230(4) 0.8217(5) +C7 C 0.6499(3) 0.2674(5) 0.7760(6) +H9 H 0.6327 0.2301 0.7802 +C8 C 0.6774(3) 0.2671(4) 0.7231(5) +H10 H 0.6787 0.2295 0.6918 +C9 C 0.7026(3) 0.3231(4) 0.7174(5) +C10 C 0.7019(3) 0.3763(5) 0.7658(6) +H11 H 0.7195 0.4136 0.7631 +C11 C 0.6758(3) 0.3760(5) 0.8186(6) +H12 H 0.6766 0.4126 0.8530 +C12 C 0.7282(3) 0.3249(5) 0.6545(5) +C13 C 0.6212(3) 0.3323(5) 1.1284(6) +C14 C 0.6292(4) 0.3970(6) 1.1493(7) +H13 H 0.6156 0.4285 1.1064 +C15 C 0.6568(4) 0.4176(5) 1.2323(6) +H14 H 0.6611 0.4622 1.2455 +C16 C 0.6778(3) 0.3711(5) 1.2944(6) +C17 C 0.6686(4) 0.3065(5) 1.2729(6) +H15 H 0.6810 0.2749 1.3161 +C18 C 0.6421(4) 0.2859(5) 1.1913(6) +H16 H 0.6382 0.2412 1.1783 +C19 C 0.7090(4) 0.3916(5) 1.3826(6) +C20 C 0.4509(3) 0.2557(5) 0.9609(7) +C21 C 0.4233(4) 0.2869(5) 0.9964(8) +H17 H 0.4271 0.3321 1.0054 +C22 C 0.3894(4) 0.2550(5) 1.0204(7) +H18 H 0.3708 0.2786 1.0452 +C23 C 0.3828(3) 0.1889(5) 1.0082(6) +C24 C 0.4107(4) 0.1562(5) 0.9731(8) +H19 H 0.4077 0.1108 0.9658 +C25 C 0.4446(4) 0.1907(6) 0.9472(7) +H20 H 0.4627 0.1681 0.9205 +C26 C 0.3447(3) 0.1541(5) 1.0303(6) +C27 C 0.7646(3) 0.5681(4) 0.5363(7) +H21 H 0.7671 0.5650 0.4819 +C28 C 0.7556(4) 0.6083(6) 0.6520(7) +H22 H 0.7510 0.6370 0.6922 +C29 C 0.7608(5) 0.5427(5) 0.6602(8) +H23 H 0.7606 0.5178 0.7075 +C30 C 0.7549(3) 0.6899(4) 0.5372(6) +C31 C 0.7805(3) 0.7049(4) 0.4877(7) +H24 H 0.8013 0.6737 0.4792 +C32 C 0.7235(4) 0.7340(4) 0.5507(6) +H25 H 0.7055 0.7231 0.5846 +Cd1_2 Cd 0.7500 0.2500 1.5000 +Cd1A Cd 0.2500 0.2500 1.0000 +Cd1A_2 Cd 0.2500 0.2500 0.0000 +Cd2A Cd 0.22784(3) 0.41563(3) 0.95077(4) +Cd2_2 Cd 0.77216(3) 0.41563(3) 1.54923(4) +Cd2G Cd 0.27216(3) 0.08437(3) 1.04923(4) +Cd2F Cd 0.72784(3) 1.08437(3) 0.45077(4) +Cd2A_2 Cd 0.22784(3) 0.41563(3) -0.04923(4) +Cd2F_2 Cd 0.72784(3) 0.08437(3) 0.45077(4) +N1F N 0.7335(3) 0.9812(3) 0.4135(5) +N1A N 0.2335(3) 0.5188(3) 0.9135(5) +N2F N 0.7416(3) 0.8747(3) 0.4264(5) +O2A O 0.3777(2) 0.3297(3) 0.6255(4) +O3A O 0.4048(2) 0.3086(3) 0.4515(4) +O4A O 0.5185(2) 0.2926(4) 0.5616(5) +O5A O 0.2518(2) 0.3788(3) 0.8504(4) +O6A O 0.2719(2) 0.2739(3) 0.8881(4) +O6F O 0.7719(2) 0.2261(3) 0.3881(4) +O7A O 0.2767(3) 0.4494(4) 0.1035(4) +O7_2 O 0.7233(3) 0.4494(4) 0.3965(4) +O7A_2 O 0.2767(3) 0.4494(4) 1.1035(4) +O8A O 0.2806(2) 0.3497(3) 0.0564(4) +O8_2 O 0.7194(2) 0.3497(3) 0.4436(4) +O8F O 0.7806(2) 0.1503(3) 0.5564(4) +O8A_2 O 0.2806(2) 0.3497(3) 1.0564(4) +O9A O 0.6811(2) 0.1880(3) 0.4387(4) +O9G O 0.8189(2) 0.3120(3) 0.5613(4) +O9F O 0.1811(2) 0.3120(3) 0.9387(4) +O10A O 0.6603(3) 0.0940(4) 0.4823(6) +O10G O 0.8397(3) 0.4060(4) 0.5177(6) +O10F O 0.1603(3) 0.4060(4) 0.9823(6) +C1A C 0.4507(3) 0.3146(4) 0.6015(5) +C2A C 0.4784(3) 0.3621(5) 0.6737(5) +H1A H 0.5029 0.3850 0.6585 +H2A H 0.4567 0.3946 0.6827 +C3A C 0.4113(3) 0.2797(5) 0.6242(6) +H3A H 0.3956 0.2465 0.5810 +H4A H 0.4247 0.2586 0.6806 +C4A C 0.4281(3) 0.3519(5) 0.5188(5) +H5A H 0.4051 0.3834 0.5254 +H6A H 0.4526 0.3761 0.5053 +C5A C 0.4846(3) 0.2597(5) 0.5908(6) +H7A H 0.5010 0.2377 0.6457 +H8A H 0.4664 0.2273 0.5484 +C6A C 0.3514(3) 0.3230(4) 0.6783(5) +C7A C 0.3501(3) 0.2674(5) 0.7240(6) +H9A H 0.3673 0.2301 0.7198 +C8A C 0.3226(3) 0.2671(4) 0.7769(5) +H10A H 0.3213 0.2295 0.8082 +C9A C 0.2974(3) 0.3231(4) 0.7826(5) +C10A C 0.2981(3) 0.3763(5) 0.7342(6) +H11A H 0.2805 0.4136 0.7369 +C11A C 0.3242(3) 0.3760(5) 0.6814(6) +H12A H 0.3234 0.4126 0.6470 +C12A C 0.2718(3) 0.3249(5) 0.8455(5) +C13A C 0.3788(3) 0.3323(5) 0.3716(6) +C14A C 0.3708(4) 0.3970(6) 0.3507(7) +H13A H 0.3844 0.4285 0.3936 +C15A C 0.3432(4) 0.4176(5) 0.2677(6) +H14A H 0.3389 0.4622 0.2545 +C16A C 0.3222(3) 0.3711(5) 0.2056(6) +C17A C 0.3314(4) 0.3065(5) 0.2271(6) +H15A H 0.3190 0.2749 0.1839 +C18A C 0.3579(4) 0.2859(5) 0.3087(6) +H16A H 0.3618 0.2412 0.3217 +C19A C 0.2910(4) 0.3916(5) 0.1174(6) +C20A C 0.5491(3) 0.2557(5) 0.5391(7) +C21A C 0.5767(4) 0.2869(5) 0.5036(8) +H17A H 0.5729 0.3321 0.4946 +C22A C 0.6106(4) 0.2550(5) 0.4796(7) +H18A H 0.6292 0.2786 0.4548 +C23A C 0.6172(3) 0.1889(5) 0.4918(6) +C24A C 0.5893(4) 0.1562(5) 0.5269(8) +H19A H 0.5923 0.1108 0.5342 +C25A C 0.5554(4) 0.1907(6) 0.5528(7) +H20A H 0.5373 0.1681 0.5795 +C26A C 0.6553(3) 0.1541(5) 0.4697(6) +C27F C 0.7354(3) 0.9319(4) 0.4637(7) +H21F H 0.7329 0.9350 0.5181 +C28F C 0.7444(4) 0.8917(6) 0.3480(7) +H22F H 0.7490 0.8630 0.3078 +C29F C 0.7392(5) 0.9573(5) 0.3398(8) +H23F H 0.7394 0.9822 0.2925 +C30F C 0.7451(3) 0.8101(4) 0.4628(6) +C31F C 0.7195(3) 0.7951(4) 0.5123(7) +H24F H 0.6987 0.8263 0.5208 +C32F C 0.7765(4) 0.7660(4) 0.4493(6) +H25F H 0.7945 0.7769 0.4154 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Cd1 O6 1_555 1_555 +Cd2 N1 1_555 1_555 +N1 C27 1_555 1_555 +N2 C27 1_555 1_555 +O1 C2 1_555 1_555 +O2 C3 1_555 1_555 +O3 C4 1_555 1_555 +O4 C5 1_555 1_555 +O5 Cd2 1_555 1_555 +O6 C12 1_555 1_555 +O7 C19 1_555 1_555 +O8 C19 1_555 1_555 +O9 C26 1_555 1_555 +O10 C26 1_555 1_555 +C1 C2 1_555 1_555 +C2 H1 1_555 1_555 +H2 C2 1_555 1_555 +C3 C1 1_555 1_555 +H3 C3 1_555 1_555 +H4 C3 1_555 1_555 +C4 C1 1_555 1_555 +H5 C4 1_555 1_555 +H6 C4 1_555 1_555 +C5 C1 1_555 1_555 +H7 C5 1_555 1_555 +H8 C5 1_555 1_555 +C6 O2 1_555 1_555 +C7 C6 1_555 1_555 +H9 C7 1_555 1_555 +C8 C7 1_555 1_555 +H10 C8 1_555 1_555 +C9 C8 1_555 1_555 +C10 C9 1_555 1_555 +H11 C10 1_555 1_555 +C11 C6 1_555 1_555 +H12 C11 1_555 1_555 +C12 O5 1_555 1_555 +C13 O3 1_555 1_555 +C14 C13 1_555 1_555 +H13 C14 1_555 1_555 +C15 C14 1_555 1_555 +H14 C15 1_555 1_555 +C16 C15 1_555 1_555 +C17 C16 1_555 1_555 +H15 C17 1_555 1_555 +C18 C13 1_555 1_555 +H16 C18 1_555 1_555 +C19 C16 1_555 1_555 +C20 O4 1_555 1_555 +C21 C20 1_555 1_555 +H17 C21 1_555 1_555 +C22 C21 1_555 1_555 +H18 C22 1_555 1_555 +C23 C22 1_555 1_555 +C24 C23 1_555 1_555 +H19 C24 1_555 1_555 +C25 C20 1_555 1_555 +H20 C25 1_555 1_555 +C26 C23 1_555 1_555 +C27 H21 1_555 1_555 +C28 N2 1_555 1_555 +H22 C28 1_555 1_555 +C29 N1 1_555 1_555 +H23 C29 1_555 1_555 +C30 N2 1_555 1_555 +C31 C30 1_555 1_555 +H24 C31 1_555 1_555 +C32 C30 1_555 1_555 +H25 C32 1_555 1_555 +Cd1_2 O8 1_555 1_555 +Cd1A O9 1_555 1_555 +Cd1A_2 O8A 1_555 1_555 +Cd2A N1A 1_555 1_555 +Cd2_2 O7 1_555 1_555 +Cd2G O9 1_555 1_555 +Cd2F N1F 1_555 1_555 +Cd2A_2 O7A 1_555 1_555 +Cd2F_2 O8F 1_555 1_555 +N1F C27F 1_555 1_555 +N2F C27F 1_555 1_555 +O2A C3A 1_555 1_555 +O3A C4A 1_555 1_555 +O4A C5A 1_555 1_555 +O5A Cd2A 1_555 1_555 +O6A Cd1A 1_555 1_555 +O6F Cd1 1_555 1_555 +O7A C19A 1_555 1_555 +O7_2 Cd2 1_555 1_555 +O7A_2 Cd2A 1_555 1_555 +O8A Cd2A_2 1_555 1_555 +O8_2 Cd1 1_555 1_555 +O8F Cd1 1_555 1_555 +O8A_2 Cd1A 1_555 1_555 +O9A Cd1 1_555 1_555 +O9G Cd1 1_555 1_555 +O9F Cd1A 1_555 1_555 +O10A Cd2F_2 1_555 1_555 +O10G Cd2 1_555 1_555 +O10F Cd2A 1_555 1_555 +C1A C2A 1_555 1_555 +C2A O1 1_555 1_555 +H1A C2A 1_555 1_555 +H2A C2A 1_555 1_555 +C3A C1A 1_555 1_555 +H3A C3A 1_555 1_555 +H4A C3A 1_555 1_555 +C4A C1A 1_555 1_555 +H5A C4A 1_555 1_555 +H6A C4A 1_555 1_555 +C5A C1A 1_555 1_555 +H7A C5A 1_555 1_555 +H8A C5A 1_555 1_555 +C6A O2A 1_555 1_555 +C7A C6A 1_555 1_555 +H9A C7A 1_555 1_555 +C8A C7A 1_555 1_555 +H10A C8A 1_555 1_555 +C9A C8A 1_555 1_555 +C10A C9A 1_555 1_555 +H11A C10A 1_555 1_555 +C11A C6A 1_555 1_555 +H12A C11A 1_555 1_555 +C12A O5A 1_555 1_555 +C13A O3A 1_555 1_555 +C14A C13A 1_555 1_555 +H13A C14A 1_555 1_555 +C15A C14A 1_555 1_555 +H14A C15A 1_555 1_555 +C16A C15A 1_555 1_555 +C17A C16A 1_555 1_555 +H15A C17A 1_555 1_555 +C18A C13A 1_555 1_555 +H16A C18A 1_555 1_555 +C19A O8A 1_555 1_555 +C20A O4A 1_555 1_555 +C21A C20A 1_555 1_555 +H17A C21A 1_555 1_555 +C22A C21A 1_555 1_555 +H18A C22A 1_555 1_555 +C23A C22A 1_555 1_555 +C24A C23A 1_555 1_555 +H19A C24A 1_555 1_555 +C25A C20A 1_555 1_555 +H20A C25A 1_555 1_555 +C26A O9A 1_555 1_555 +C27F H21F 1_555 1_555 +C28F N2F 1_555 1_555 +H22F C28F 1_555 1_555 +C29F N1F 1_555 1_555 +H23F C29F 1_555 1_555 +C30F N2F 1_555 1_555 +C31F C32 1_555 1_555 +H24F C31F 1_555 1_555 +C32F C31 1_555 1_555 +H25F C32F 1_555 1_555 +Cd2 O8_2 1_555 1_555 +Cd2 O9G 1_555 1_555 +O8 Cd2_2 1_555 1_555 +O10 Cd2G 1_555 1_555 +C9 C12 1_555 1_555 +C10 C11 1_555 1_555 +C17 C18 1_555 1_555 +C24 C25 1_555 1_555 +C28 C29 1_555 1_555 +Cd2A O8A_2 1_555 1_555 +Cd2A O9F 1_555 1_555 +Cd2F_2 O9A 1_555 1_555 +O6A C12A 1_555 1_555 +O10A C26A 1_555 1_555 +C9A C12A 1_555 1_555 +C10A C11A 1_555 1_555 +C16A C19A 1_555 1_555 +C17A C18A 1_555 1_555 +C23A C26A 1_555 1_555 +C24A C25A 1_555 1_555 +C28F C29F 1_555 1_555 +C30F C31F 1_555 1_555 +C30F C32F 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/ASR/ADABAK.cif b/notebooks/CoRE-MOF/structures/CR/ASR/ADABAK.cif new file mode 100644 index 0000000..6af5f6b --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/ASR/ADABAK.cif @@ -0,0 +1,172 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ADABAK +_symmetry_cell_setting monoclinic +_symmetry_space_group_name_H-M 'C 2/c' +_symmetry_Int_Tables_number 15 +_space_group_name_Hall '-C 2yc' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,y,1/2-z +3 1/2+x,1/2+y,z +4 1/2-x,1/2+y,1/2-z +5 -x,-y,-z +6 x,-y,1/2+z +7 1/2-x,1/2-y,-z +8 1/2+x,1/2-y,1/2+z +_cell_length_a 28.697(2) +_cell_length_b 9.2637(5) +_cell_length_c 9.3223(5) +_cell_angle_alpha 90 +_cell_angle_beta 116.087(4) +_cell_angle_gamma 90 +_cell_volume 2225.78 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +_atom_site_thermal_displace_type +Cu1 Cu 0.18682(19) 0.8289(6) 0.3113(6) 0.0360 Uiso +O1 O 0.1250(6) 1.0750(18) 0.340(2) 0.0620 Uiso +O2 O 0.1426(6) 1.177(2) 0.5772(18) 0.0620 Uiso +N1 N 0.2178(5) 1.0042(18) 0.7372(14) 0.0620 Uiso +N2 N 0.2550(4) 0.9029(19) 0.7914(13) 0.0620 Uiso +N3 N 0.2522(4) 0.8284(14) 0.6666(17) 0.0620 Uiso +N4 N 0.2139(5) 0.8802(17) 0.5343(14) 0.0620 Uiso +N5 N 0.1415(3) 0.6590(9) 0.3297(12) 0.0620 Uiso +C1 C 0.1493(3) 1.0864(14) 0.485(2) 0.0620 Uiso +C2 C 0.1933(3) 0.9878(11) 0.5802(13) 0.0620 Uiso +C3 C 0.1077(5) 0.7170(9) 0.3780(15) 0.0620 Uiso +C4 C 0.0702(4) 0.6392(10) 0.4014(13) 0.0620 Uiso +C5 C 0.06779(17) 0.4916(10) 0.3722(5) 0.0620 Uiso +C6 C 0.1021(3) 0.4281(9) 0.3224(14) 0.0620 Uiso +C7 C 0.1382(3) 0.5156(9) 0.3026(16) 0.0620 Uiso +C8 C 0.02799(14) 0.4000(12) 0.39533(13) 0.0620 Uiso +C9 C 0.00000 0.3057(13) 0.25000 0.0620 Uiso +H1 H 0.109707 0.819031 0.397655 0.0747 Uiso +H2 H 0.046969 0.685455 0.436102 0.0747 Uiso +H3 H 0.100856 0.326244 0.302152 0.0747 Uiso +H4 H 0.161855 0.471912 0.268001 0.0747 Uiso +H5 H 0.003934 0.46015 0.409283 0.0747 Uiso +H6 H 0.044724 0.341391 0.486102 0.0747 Uiso +H7 H 0.02337 0.24148 0.23773 0.0747 Uiso +Cu1A Cu -0.18682(19) 0.8289(6) 0.1887(6) 0.0360 Uiso +Cu1D Cu -0.18682(19) 1.1711(6) -0.3113(6) 0.0360 Uiso +Cu1E Cu 0.18682(19) 1.1711(6) 0.8113(6) 0.0360 Uiso +Cu1F Cu 0.31318(19) 0.6711(6) 0.6887(6) 0.0360 Uiso +Cu1G Cu -0.31318(19) 0.6711(6) -0.1887(6) 0.0360 Uiso +O1A O -0.1250(6) 1.0750(18) 0.160(2) 0.0620 Uiso +O2A O -0.1426(6) 1.177(2) -0.0772(18) 0.0620 Uiso +O2D O -0.1426(6) 0.823(2) 0.4228(18) 0.0620 Uiso +O2E O 0.1426(6) 0.823(2) 0.0772(18) 0.0620 Uiso +N1A N -0.2178(5) 1.0042(18) -0.2372(14) 0.0620 Uiso +N1D N -0.2178(5) 0.9958(18) 0.2628(14) 0.0620 Uiso +N1E N 0.2178(5) 0.9958(18) 0.2372(14) 0.0620 Uiso +N2A N -0.2550(4) 0.9029(19) -0.2914(13) 0.0620 Uiso +N3A N -0.2522(4) 0.8284(14) -0.1666(17) 0.0620 Uiso +N3F N 0.2478(4) 0.6716(14) 0.3334(17) 0.0620 Uiso +N3G N -0.2478(4) 0.6716(14) 0.1666(17) 0.0620 Uiso +N4A N -0.2139(5) 0.8802(17) -0.0343(14) 0.0620 Uiso +N5A N -0.1415(3) 0.6590(9) 0.1703(12) 0.0620 Uiso +C1A C -0.1493(3) 1.0864(14) 0.015(2) 0.0620 Uiso +C2A C -0.1933(3) 0.9878(11) -0.0802(13) 0.0620 Uiso +C3A C -0.1077(5) 0.7170(9) 0.1220(15) 0.0620 Uiso +C4A C -0.0702(4) 0.6392(10) 0.0986(13) 0.0620 Uiso +C5A C -0.06779(17) 0.4916(10) 0.1278(5) 0.0620 Uiso +C6A C -0.1021(3) 0.4281(9) 0.1776(14) 0.0620 Uiso +C7A C -0.1382(3) 0.5156(9) 0.1974(16) 0.0620 Uiso +C8A C -0.02799(14) 0.4000(12) 0.10467(13) 0.0620 Uiso +H1A H -0.109707 0.819031 0.102345 0.0747 Uiso +H2A H -0.046969 0.685455 0.063898 0.0747 Uiso +H3A H -0.100856 0.326244 0.197848 0.0747 Uiso +H4A H -0.161855 0.471912 0.231999 0.0747 Uiso +H5A H -0.003934 0.46015 0.090717 0.0747 Uiso +H6A H -0.044724 0.341391 0.013898 0.0747 Uiso +H7A H -0.02337 0.24148 0.26227 0.0747 Uiso +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Cu1 N4 1_555 1_555 +O1 C1 1_555 1_555 +O2 C1 1_555 1_555 +N1 N2 1_555 1_555 +N2 N3 1_555 1_555 +N3 N4 1_555 1_555 +N4 C2 1_555 1_555 +N5 Cu1 1_555 1_555 +C1 C2 1_555 1_555 +C2 N1 1_555 1_555 +C3 N5 1_555 1_555 +C4 C3 1_555 1_555 +C5 C4 1_555 1_555 +C6 C5 1_555 1_555 +C7 N5 1_555 1_555 +C8 C5 1_555 1_555 +C9 C8 1_555 1_555 +H1 C3 1_555 1_555 +H2 C4 1_555 1_555 +H3 C6 1_555 1_555 +H4 C7 1_555 1_555 +H5 C8 1_555 1_555 +H6 C8 1_555 1_555 +H7 C9 1_555 1_555 +Cu1A O2D 1_555 1_555 +Cu1D O2A 1_555 1_555 +Cu1E O2 1_555 1_555 +Cu1F N3 1_555 1_555 +Cu1G N3A 1_555 1_555 +O1A C1A 1_555 1_555 +O2A C1A 1_555 1_555 +O2E Cu1 1_555 1_555 +N1A Cu1D 1_555 1_555 +N1D Cu1A 1_555 1_555 +N1E Cu1 1_555 1_555 +N2A N1A 1_555 1_555 +N3A N2A 1_555 1_555 +N3F Cu1 1_555 1_555 +N3G Cu1A 1_555 1_555 +N4A Cu1A 1_555 1_555 +N5A Cu1A 1_555 1_555 +C1A C2A 1_555 1_555 +C2A N1A 1_555 1_555 +C3A N5A 1_555 1_555 +C4A C3A 1_555 1_555 +C5A C4A 1_555 1_555 +C6A C5A 1_555 1_555 +C7A N5A 1_555 1_555 +C8A C9 1_555 1_555 +H1A C3A 1_555 1_555 +H2A C4A 1_555 1_555 +H3A C6A 1_555 1_555 +H4A C7A 1_555 1_555 +H5A C8A 1_555 1_555 +H6A C8A 1_555 1_555 +H7A C9 1_555 1_555 +N1 Cu1E 1_555 1_555 +C6 C7 1_555 1_555 +N3A N4A 1_555 1_555 +N4A C2A 1_555 1_555 +C5A C8A 1_555 1_555 +C6A C7A 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/ASR/AFADAN.cif b/notebooks/CoRE-MOF/structures/CR/ASR/AFADAN.cif new file mode 100644 index 0000000..4a613e1 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/ASR/AFADAN.cif @@ -0,0 +1,200 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_AFADAN +_symmetry_cell_setting rhombohedral +_symmetry_space_group_name_H-M 'R -3' +_symmetry_Int_Tables_number 148 +_space_group_name_Hall '-R 3' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -y,x-y,z +3 -x+y,-x,z +4 1/3+x,2/3+y,2/3+z +5 2/3+x,1/3+y,1/3+z +6 2/3-y,1/3+x-y,1/3+z +7 2/3-x+y,1/3-x,1/3+z +8 1/3-y,2/3+x-y,2/3+z +9 1/3-x+y,2/3-x,2/3+z +10 -x,-y,-z +11 y,-x+y,-z +12 x-y,x,-z +13 2/3-x,1/3-y,1/3-z +14 1/3-x,2/3-y,2/3-z +15 1/3+y,2/3-x+y,2/3-z +16 1/3+x-y,2/3+x,2/3-z +17 2/3+y,1/3-x+y,1/3-z +18 2/3+x-y,1/3+x,1/3-z +_cell_length_a 18.7916(14) +_cell_length_b 18.7916(14) +_cell_length_c 7.966(2) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 2436.12 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Fe1 Fe 0.00000 0.00000 0.00000 +N1 N 0.11170(12) 0.22141(11) 0.2933(3) +N2 N 0.14555(15) 0.18372(13) 0.3794(3) +N3 N 0.07295(9) 0.10760(9) 0.1592(2) +C1 C 0.11987(15) 0.11514(14) 0.2944(3) +C2 C 0.06973(14) 0.17602(12) 0.1629(3) +C3 C 0.1231(2) 0.30086(14) 0.3486(4) +H1 H 0.1327 0.0756 0.3243 +H2 H 0.0423 0.1902 0.086 +H3 H 0.1106 0.2986 0.465 +H4 H 0.0870 0.3134 0.288 +Fe1C Fe 0.33333 0.66667 0.66667 +Fe1C_2 Fe -0.66667 -0.33333 0.66667 +Fe1C_3 Fe 0.33333 -0.33333 0.66667 +N1M N 0.22163(12) 0.44526(11) 0.3734(3) +N1A N -0.22141(11) -0.10971(16) 0.2933(3) +N1N N -0.44526(11) -0.22362(16) 0.3734(3) +N1B N 0.10971(16) -0.11170(12) 0.2933(3) +N1O N 0.22362(16) -0.22163(12) 0.3734(3) +N2M N 0.18778(15) 0.48295(13) 0.2873(3) +N2A N -0.18372(13) -0.03817(20) 0.3794(3) +N2N N -0.48295(13) -0.29516(20) 0.2873(3) +N2B N 0.03817(20) -0.14555(15) 0.3794(3) +N2O N 0.29516(20) -0.18778(15) 0.2873(3) +N3M N 0.26038(9) 0.55907(9) 0.5075(2) +N3A N -0.10760(9) -0.03465(13) 0.1592(2) +N3N N -0.55907(9) -0.29868(13) 0.5075(2) +N3B N 0.03465(13) -0.07295(9) 0.1592(2) +N3O N 0.29868(13) -0.26038(9) 0.5075(2) +N3I N -0.07295(9) -0.10760(9) -0.1592(2) +N3J N 0.10760(9) 0.03465(13) -0.1592(2) +N3K N -0.03465(13) 0.07295(9) -0.1592(2) +C1M C 0.21346(15) 0.55153(14) 0.3723(3) +C1A C -0.11514(14) 0.00473(21) 0.2944(3) +C1N C -0.55153(14) -0.33806(21) 0.3723(3) +C1B C -0.00473(21) -0.11987(15) 0.2944(3) +C1O C 0.33806(21) -0.21346(15) 0.3723(3) +C2M C 0.26360(14) 0.49065(12) 0.5038(3) +C2A C -0.17602(12) -0.10629(18) 0.1629(3) +C2N C -0.49065(12) -0.22704(18) 0.5038(3) +C2B C 0.10629(18) -0.06973(14) 0.1629(3) +C2O C 0.22704(18) -0.26360(14) 0.5038(3) +C3M C 0.2102(2) 0.36581(14) 0.3181(4) +C3A C -0.30086(14) -0.17776(24) 0.3486(4) +C3N C -0.36581(14) -0.15557(24) 0.3181(4) +C3B C 0.17776(24) -0.1231(2) 0.3486(4) +C3O C 0.15557(24) -0.2102(2) 0.3181(4) +H1M H 0.2006 0.5911 0.3424 +H1A H -0.0756 0.0571 0.3243 +H1N H -0.5911 -0.3904 0.3424 +H1B H -0.0571 -0.1327 0.3243 +H1O H 0.3904 -0.2006 0.3424 +H2M H 0.2910 0.4765 0.580667 +H2A H -0.1902 -0.1479 0.086 +H2N H -0.4765 -0.1854 0.580667 +H2B H 0.1479 -0.0423 0.086 +H2O H 0.1854 -0.2910 0.580667 +H3M H 0.2227 0.3681 0.201667 +H3A H -0.2986 -0.1880 0.465 +H3N H -0.3681 -0.1453 0.201667 +H3B H 0.1880 -0.1106 0.465 +H3O H 0.1453 -0.2227 0.201667 +H4M H 0.2463 0.3533 0.378667 +H4A H -0.3134 -0.2264 0.288 +H4N H -0.3533 -0.1069 0.378667 +H4B H 0.2264 -0.0870 0.288 +H4O H 0.1069 -0.2463 0.378667 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Fe1 N3 1_555 1_555 +N1 N2 1_555 1_555 +N2 C1 1_555 1_555 +N3 C1 1_555 1_555 +C1 H1 1_555 1_555 +C2 N1 1_555 1_555 +C3 N1 1_555 1_555 +H2 C2 1_555 1_555 +H3 C3 1_555 1_555 +H4 C3 1_555 1_555 +Fe1C N3M 1_555 1_555 +Fe1C_2 N3N 1_555 1_555 +Fe1C_3 N3O 1_555 1_555 +N1M N2M 1_555 1_555 +N1A N2A 1_555 1_555 +N1N N2N 1_555 1_555 +N1B N2B 1_555 1_555 +N1O N2O 1_555 1_555 +N2M C1M 1_555 1_555 +N2A C1A 1_555 1_555 +N2N C1N 1_555 1_555 +N2B C1B 1_555 1_555 +N2O C1O 1_555 1_555 +N3M C1M 1_555 1_555 +N3A Fe1 1_555 1_555 +N3N C1N 1_555 1_555 +N3B Fe1 1_555 1_555 +N3O C1O 1_555 1_555 +N3I Fe1 1_555 1_555 +N3J Fe1 1_555 1_555 +N3K Fe1 1_555 1_555 +C1M H1M 1_555 1_555 +C1A N3A 1_555 1_555 +C1N H1N 1_555 1_555 +C1B N3B 1_555 1_555 +C1O H1O 1_555 1_555 +C2M N1M 1_555 1_555 +C2A N1A 1_555 1_555 +C2N N1N 1_555 1_555 +C2B N1B 1_555 1_555 +C2O N1O 1_555 1_555 +C3M C3 1_555 1_555 +C3A N1A 1_555 1_555 +C3N N1N 1_555 1_555 +C3B N1B 1_555 1_555 +C3O N1O 1_555 1_555 +H1A C1A 1_555 1_555 +H1B C1B 1_555 1_555 +H2M C2M 1_555 1_555 +H2A C2A 1_555 1_555 +H2N C2N 1_555 1_555 +H2B C2B 1_555 1_555 +H2O C2O 1_555 1_555 +H3M C3M 1_555 1_555 +H3A C3A 1_555 1_555 +H3N C3N 1_555 1_555 +H3B C3B 1_555 1_555 +H3O C3O 1_555 1_555 +H4M C3M 1_555 1_555 +H4A C3A 1_555 1_555 +H4N C3N 1_555 1_555 +H4B C3B 1_555 1_555 +H4O C3O 1_555 1_555 +N3 C2 1_555 1_555 +N1M C3M 1_555 1_555 +N3M C2M 1_555 1_555 +N3A C2A 1_555 1_555 +N3N C2N 1_555 1_555 +N3B C2B 1_555 1_555 +N3O C2O 1_555 1_555 +C3A C3N 1_555 1_555 +C3B C3O 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/ASR/AFITIT.cif b/notebooks/CoRE-MOF/structures/CR/ASR/AFITIT.cif new file mode 100644 index 0000000..4e04867 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/ASR/AFITIT.cif @@ -0,0 +1,859 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_AFITIT +_symmetry_cell_setting monoclinic +_symmetry_space_group_name_H-M 'C 2' +_symmetry_Int_Tables_number 5 +_space_group_name_Hall 'C 2y' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,y,-z +3 1/2+x,1/2+y,z +4 1/2-x,1/2+y,-z +_cell_length_a 21.792(2) +_cell_length_b 27.979(3) +_cell_length_c 14.0334(15) +_cell_angle_alpha 90 +_cell_angle_beta 93.579(2) +_cell_angle_gamma 90 +_cell_volume 8539.73 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +C24 C 0.7137(3) 0.9832(2) 0.6917(4) +C25 C 0.7532(3) 1.0247(2) 0.6895(4) +C26 C 0.7645(3) 1.0462(2) 0.5976(4) +H17 H 0.7476 1.0321 0.5402 +C27 C 0.7818(3) 1.04495(19) 0.7735(4) +H18 H 0.7765 1.0307 0.8339 +C28 C 0.8173(3) 1.0854(2) 0.7672(4) +H19 H 0.8367 1.0986 0.8237 +C29 C 0.8000(3) 1.0874(2) 0.5940(4) +C30 C 0.8137(3) 1.1063(2) 0.4943(4) +H20 H 0.7944 1.1377 0.4842 +H21 H 0.7971 1.0840 0.4453 +H22 H 0.8582 1.1093 0.4900 +C31 C 0.8257(3) 1.1081(2) 0.6774(4) +C32 C 0.8621(3) 1.1500(2) 0.6773(4) +C33 C 0.8934(3) 1.1851(2) 0.6788(5) +C34 C 0.9298(3) 1.2271(2) 0.6800(4) +C35 C 0.9300(3) 1.2578(2) 0.6031(4) +C36 C 0.8897(3) 1.2495(2) 0.5160(4) +H23 H 0.9015 1.2196 0.4858 +H24 H 0.8940 1.2761 0.4715 +H25 H 0.8468 1.2474 0.5331 +C37 C 0.9678(3) 1.2378(2) 0.7607(4) +H26 H 0.9679 1.2173 0.8147 +C38 C 1.0051(3) 1.2775(2) 0.7634(4) +H27 H 1.0301 1.2843 0.8198 +C39 C 0.9691(3) 1.2979(2) 0.6094(4) +H28 H 0.9692 1.3194 0.5571 +C40 C 1.0069(3) 1.30654(19) 0.6888(4) +C41 C 1.0537(3) 1.34862(19) 0.6855(4) +C42 C 0.7121(3) 0.84915(19) 0.6749(5) +C43 C 0.7569(3) 0.80696(19) 0.6721(4) +C44 C 0.7658(3) 0.7848(2) 0.5936(5) +H29 H 0.7436 0.7957 0.5372 +C45 C 0.7833(3) 0.7901(2) 0.7547(4) +H30 H 0.7762 0.8058 0.8130 +C46 C 0.8216(3) 0.7490(2) 0.7555(5) +H31 H 0.8397 0.7367 0.8138 +C47 C 0.8054(3) 0.7461(2) 0.5851(5) +C48 C 0.8104(5) 0.7213(4) 0.4870(7) +H32 H 0.7834 0.7375 0.4387 +H33 H 0.7980 0.6877 0.4917 +H34 H 0.8530 0.7229 0.4686 +C49 C 0.8319(3) 0.7275(2) 0.6702(6) +C50 C 0.8683(3) 0.6840(3) 0.6719(5) +C51 C 0.8980(3) 0.6487(2) 0.6704(5) +C52 C 0.9347(3) 0.6056(2) 0.6753(5) +C53 C 0.9767(3) 0.5974(2) 0.7553(5) +H35 H 0.9796 0.6201 0.8057 +C54 C 0.9291(3) 0.57211(19) 0.5997(4) +C55 C 0.8826(3) 0.5785(2) 0.5163(5) +H36 H 0.8988 0.6010 0.4705 +H37 H 0.8443 0.5911 0.5392 +H38 H 0.8747 0.5476 0.4851 +C56 C 0.9662(2) 0.53278(18) 0.6063(4) +H39 H 0.9622 0.5095 0.5571 +C57 C 1.0123(3) 0.5585(2) 0.7612(5) +H40 H 1.0389 0.5527 0.8163 +C58 C 1.0096(3) 0.5253(2) 0.6815(4) +C59 C 1.0486(3) 0.4821(2) 0.6859(5) +C60 C 0.6785(2) 0.93422(18) 0.3947(3) +H41 H 0.7134 0.9433 0.4344 +C61 C 0.57673(18) 0.9138(2) 0.3794(2) +H42 H 0.5388 0.9086 0.4077 +C62 C 0.57751(19) 0.91266(19) 0.2820(3) +H43 H 0.5412 0.9057 0.2436 +C63 C 0.6833(2) 0.93429(18) 0.3005(3) +H44 H 0.7209 0.9427 0.2742 +C64 C 0.63192(19) 0.9218(2) 0.2409(3) +C65 C 0.63607(18) 0.9189(3) 0.1344(3) +C66 C 0.6009(2) 0.88503(18) 0.0807(3) +H45 H 0.5758 0.8625 0.1107 +C67 C 0.6719(2) 0.94905(19) 0.0850(3) +H46 H 0.6969 0.9720 0.1188 +C68 C 0.6723(2) 0.94666(17) -0.0130(3) +H47 H 0.6978 0.9682 -0.0448 +C69 C 0.6043(2) 0.88593(17) -0.0180(3) +H48 H 0.5801 0.8636 -0.0550 +N2 N 0.62721(15) 0.92202(17) 0.4364(2) +N3 N 0.63929(13) 0.9161(2) -0.0638(2) +O5 O 0.6909(2) 0.96703(14) 0.6152(3) +O6 O 0.70161(18) 0.96658(12) 0.7729(3) +O7 O 1.0643(2) 1.36414(13) 0.6081(3) +O8 O 1.07323(18) 1.36315(12) 0.7678(3) +O9 O 0.69155(19) 0.86454(13) 0.5976(3) +O10 O 0.7014(2) 0.86468(13) 0.7564(3) +O11 O 1.0604(2) 0.46413(13) 0.6044(3) +O12 O 1.0730(2) 0.46706(13) 0.7633(3) +Zn2 Zn 0.626475(19) 0.91633(2) 0.58075(3) +Zn3 Zn 0.638690(19) 0.91555(2) -0.20921(3) +C24B C 0.2137(3) 0.4832(2) 0.6917(4) +C25B C 0.2532(3) 0.5247(2) 0.6895(4) +C26B C 0.2645(3) 0.5462(2) 0.5976(4) +H17B H 0.2476 0.5321 0.5402 +C27B C 0.2818(3) 0.54495(19) 0.7735(4) +H18B H 0.2765 0.5307 0.8339 +C28B C 0.3173(3) 0.5854(2) 0.7672(4) +H19B H 0.3367 0.5986 0.8237 +C29B C 0.3000(3) 0.5874(2) 0.5940(4) +C30B C 0.3137(3) 0.6063(2) 0.4943(4) +H20B H 0.2944 0.6377 0.4842 +H21B H 0.2971 0.5840 0.4453 +H22B H 0.3582 0.6093 0.4900 +C31B C 0.3257(3) 0.6081(2) 0.6774(4) +C32B C 0.3621(3) 0.6500(2) 0.6773(4) +C33B C 0.3934(3) 0.6851(2) 0.6788(5) +C34B C 0.4298(3) 0.7271(2) 0.6800(4) +C35B C 0.4300(3) 0.7578(2) 0.6031(4) +C36B C 0.3897(3) 0.7495(2) 0.5160(4) +H23B H 0.4015 0.7196 0.4858 +H24B H 0.3940 0.7761 0.4715 +H25B H 0.3468 0.7474 0.5331 +C37B C 0.4678(3) 0.7378(2) 0.7607(4) +H26B H 0.4679 0.7173 0.8147 +C38B C 0.5051(3) 0.7775(2) 0.7634(4) +H27B H 0.5301 0.7843 0.8198 +C39B C 0.4691(3) 0.7979(2) 0.6094(4) +H28B H 0.4692 0.8194 0.5571 +C40B C 0.5069(3) 0.80654(19) 0.6888(4) +C41B C 0.5537(3) 0.84862(19) 0.6855(4) +C42B C 0.2121(3) 1.34915(19) 0.6749(5) +C43B C 0.2569(3) 1.30696(19) 0.6721(4) +C44B C 0.2658(3) 1.2848(2) 0.5936(5) +H29B H 0.2436 1.2957 0.5372 +C45B C 0.2833(3) 1.2901(2) 0.7547(4) +H30B H 0.2762 1.3058 0.8130 +C46B C 0.3216(3) 1.2490(2) 0.7555(5) +H31B H 0.3397 1.2367 0.8138 +C47B C 0.3054(3) 1.2461(2) 0.5851(5) +C48B C 0.3104(5) 1.2213(4) 0.4870(7) +H32B H 0.2834 1.2375 0.4387 +H33B H 0.2980 1.1877 0.4917 +H34B H 0.3530 1.2229 0.4686 +C49B C 0.3319(3) 1.2275(2) 0.6702(6) +C50B C 0.3683(3) 1.1840(3) 0.6719(5) +C51B C 0.3980(3) 1.1487(2) 0.6704(5) +C52B C 0.4347(3) 1.1056(2) 0.6753(5) +C53B C 0.4767(3) 1.0974(2) 0.7553(5) +H35B H 0.4796 1.1201 0.8057 +C54B C 0.4291(3) 1.07211(19) 0.5997(4) +C55B C 0.3826(3) 1.0785(2) 0.5163(5) +H36B H 0.3988 1.1010 0.4705 +H37B H 0.3443 1.0911 0.5392 +H38B H 0.3747 1.0476 0.4851 +C56B C 0.4662(2) 1.03278(18) 0.6063(4) +H39B H 0.4622 1.0095 0.5571 +C57B C 0.5123(3) 1.0585(2) 0.7612(5) +H40B H 0.5389 1.0527 0.8163 +C58B C 0.5096(3) 1.0253(2) 0.6815(4) +C59B C 0.5486(3) 0.9821(2) 0.6859(5) +C60B C 0.1785(2) 0.43422(18) 0.3947(3) +H41B H 0.2134 0.4433 0.4344 +C61B C 0.07673(18) 0.4138(2) 0.3794(2) +H42B H 0.0388 0.4086 0.4077 +C62B C 0.07751(19) 0.41266(19) 0.2820(3) +H43B H 0.0412 0.4057 0.2436 +C63B C 0.1833(2) 0.43429(18) 0.3005(3) +H44B H 0.2209 0.4427 0.2742 +C64B C 0.13192(19) 0.4218(2) 0.2409(3) +C65B C 0.13607(18) 0.4189(3) 0.1344(3) +C66B C 0.1009(2) 0.38503(18) 0.0807(3) +H45B H 0.0758 0.3625 0.1107 +C67B C 0.1719(2) 0.44905(19) 0.0850(3) +H46B H 0.1969 0.4720 0.1188 +C68B C 0.1723(2) 0.44666(17) -0.0130(3) +H47B H 0.1978 0.4682 -0.0448 +C69B C 0.1043(2) 0.38593(17) -0.0180(3) +H48B H 0.0801 0.3636 -0.0550 +N2B N 0.12721(15) 0.42202(17) 0.4364(2) +N3B N 0.13929(13) 0.4161(2) -0.0638(2) +N3_2 N 0.63929(13) 0.9161(2) 0.9362(2) +O5B O 0.1909(2) 0.46703(14) 0.6152(3) +O6B O 0.20161(18) 0.46658(12) 0.7729(3) +O6_2 O 0.70161(18) 0.96658(12) -0.2271(3) +O7B O 0.5643(2) 0.86414(13) 0.6081(3) +O7_2 O 0.0643(2) 0.36414(13) 0.6081(3) +O8B O 0.57323(18) 0.86315(12) 0.7678(3) +O8B_2 O 0.57323(18) 0.86315(12) -0.2322(3) +O9B O 0.19155(19) 1.36454(13) 0.5976(3) +O9B_2 O 0.19155(19) 0.36454(13) 0.5976(3) +O10B O 0.2014(2) 1.36468(13) 0.7564(3) +O10_2 O 0.7014(2) 0.86468(13) -0.2436(3) +O11B O 0.5604(2) 0.96413(13) 0.6044(3) +O11_2 O 0.0604(2) 0.46413(13) 0.6044(3) +O12B O 0.5730(2) 0.96706(13) 0.7633(3) +O12B_2 O 0.5730(2) 0.96706(13) -0.2367(3) +Zn2B Zn 0.126475(19) 0.41633(2) 0.58075(3) +Zn2B_2 Zn 1.126475(19) 1.41633(2) 0.58075(3) +Zn2B_3 Zn 1.126475(19) 0.41633(2) 0.58075(3) +Zn2B_4 Zn 0.126475(19) 1.41633(2) 0.58075(3) +Zn3_2 Zn 0.638690(19) 0.91555(2) 0.79079(3) +Zn3B Zn 1.138690(19) 1.41555(2) 0.79079(3) +Zn3B_2 Zn 1.138690(19) 0.41555(2) 0.79079(3) +Zn3B_3 Zn 0.138690(19) 0.41555(2) 0.79079(3) +Zn3B_4 Zn 0.138690(19) 1.41555(2) 0.79079(3) +Zn3B_5 Zn 0.138690(19) 0.41555(2) -0.20921(3) +C1 C 0.9187(3) 0.1517(2) 1.0042(4) +C2 C 0.8785(3) 0.19363(19) 1.0008(4) +C3 C 0.8695(3) 0.2196(2) 1.0888(4) +H1 H 0.8874 0.2089 1.1484 +C4 C 0.8471(3) 0.20820(19) 0.9148(4) +H2 H 0.8510 0.1896 0.8589 +C5 C 0.8113(3) 0.2483(2) 0.9096(4) +C6 C 0.7798(3) 0.26499(16) 0.8171(3) +H3 H 0.7934 0.2454 0.7645 +H4 H 0.7902 0.2985 0.8062 +H5 H 0.7351 0.2619 0.8204 +C7 C 0.8334(3) 0.26086(19) 1.0818(4) +H6 H 0.8298 0.2801 1.1369 +C8 C 0.8032(3) 0.2742(2) 0.9978(4) +C9 C 0.7626(3) 0.3159(2) 0.9927(5) +C10 C 0.7295(3) 0.3492(2) 0.9914(4) +C11 C 0.6909(3) 0.3917(2) 0.9966(5) +C12 C 0.6832(2) 0.4130(2) 1.0827(4) +H7 H 0.7027 0.4003 1.1396 +C13 C 0.6645(3) 0.4096(2) 0.9113(4) +C14 C 0.6703(3) 0.38537(18) 0.8183(3) +H8 H 0.6457 0.4024 0.7683 +H9 H 0.6556 0.3524 0.8224 +H10 H 0.7136 0.3853 0.8028 +C15 C 0.6291(3) 0.45171(19) 0.9214(4) +H11 H 0.6096 0.4652 0.8652 +C16 C 0.6471(3) 0.45274(19) 1.0860(4) +H12 H 0.6395 0.4666 1.1459 +C17 C 0.6213(3) 0.47312(19) 1.0021(4) +C18 C 0.5781(3) 0.51584(19) 1.0071(4) +C19 C 0.5193(2) 0.62009(17) 0.7028(3) +H13 H 0.5340 0.6473 0.7377 +C20 C 0.4758(3) 0.54419(17) 0.6989(3) +H14 H 0.4596 0.5177 0.7314 +C21 C 0.4770(3) 0.54254(16) 0.6019(3) +H15 H 0.4625 0.5151 0.5674 +C22 C 0.5212(2) 0.61986(17) 0.6065(3) +H16 H 0.5378 0.6467 0.5757 +C23 C 0.5001(2) 0.5825(2) 0.5532(3) +N1 N 0.49699(16) 0.5826(2) 0.7508(2) +O1 O 0.5625(2) 0.53540(13) 0.9299(3) +O2 O 0.5663(2) 0.52888(13) 1.0897(3) +O3 O 0.9434(2) 0.13819(13) 1.0837(3) +O4 O 0.92905(18) 0.13130(12) 0.9238(3) +Zn1 Zn 0.49488(2) 0.583849(16) 0.89522(3) +C1A C 0.0813(3) 0.1517(2) 0.9958(4) +C1B C 0.4187(3) 0.6517(2) 1.0042(4) +C1C C 0.5813(3) 0.6517(2) 0.9958(4) +C2A C 0.1215(3) 0.19363(19) 0.9992(4) +C2B C 0.3785(3) 0.69363(19) 1.0008(4) +C2C C 0.6215(3) 0.69363(19) 0.9992(4) +C3A C 0.1305(3) 0.2196(2) 0.9112(4) +C3C C 0.6305(3) 0.7196(2) 0.9112(4) +C3B C 0.3695(3) 0.7196(2) 1.0888(4) +H1A H 0.1126 0.2089 0.8516 +H1C H 0.6126 0.7089 0.8516 +H1B H 0.3874 0.7089 1.1484 +C4A C 0.1529(3) 0.20820(19) 1.0852(4) +C4C C 0.6529(3) 0.70820(19) 1.0852(4) +C4B C 0.3471(3) 0.70820(19) 0.9148(4) +H2A H 0.1490 0.1896 1.1411 +H2C H 0.6490 0.6896 1.1411 +H2B H 0.3510 0.6896 0.8589 +C5A C 0.1887(3) 0.2483(2) 1.0904(4) +C5C C 0.6887(3) 0.7483(2) 1.0904(4) +C5B C 0.3113(3) 0.7483(2) 0.9096(4) +C6A C 0.2202(3) 0.26499(16) 1.1829(3) +C6C C 0.7202(3) 0.76499(16) 1.1829(3) +C6B C 0.2798(3) 0.76499(16) 0.8171(3) +H3A H 0.2066 0.2454 1.2355 +H3B H 0.2934 0.7454 0.7645 +H3C H 0.7066 0.7454 1.2355 +H4A H 0.2098 0.2985 1.1938 +H4B H 0.2902 0.7985 0.8062 +H4C H 0.7098 0.7985 1.1938 +H5A H 0.2649 0.2619 1.1796 +H5B H 0.2351 0.7619 0.8204 +H5C H 0.7649 0.7619 1.1796 +C7A C 0.1666(3) 0.26086(19) 0.9182(4) +C7C C 0.6666(3) 0.76086(19) 0.9182(4) +C7B C 0.3334(3) 0.76086(19) 1.0818(4) +H6A H 0.1702 0.2801 0.8631 +H6B H 0.3298 0.7801 1.1369 +H6C H 0.6702 0.7801 0.8631 +C8A C 0.1968(3) 0.2742(2) 1.0022(4) +C8C C 0.6968(3) 0.7742(2) 1.0022(4) +C8B C 0.3032(3) 0.7742(2) 0.9978(4) +C9A C 0.2374(3) 0.3159(2) 1.0073(5) +C9B C 0.2626(3) 0.8159(2) 0.9927(5) +C9C C 0.7374(3) 0.8159(2) 1.0073(5) +C10A C 0.2705(3) 0.3492(2) 1.0086(4) +C10B C 0.2295(3) 0.8492(2) 0.9914(4) +C10C C 0.7705(3) 0.8492(2) 1.0086(4) +C11A C 0.3091(3) 0.3917(2) 1.0034(5) +C11B C 0.1909(3) 0.8917(2) 0.9966(5) +C11C C 0.8091(3) 0.8917(2) 1.0034(5) +C12A C 0.3168(2) 0.4130(2) 0.9173(4) +C12B C 0.1832(2) 0.9130(2) 1.0827(4) +C12C C 0.8168(2) 0.9130(2) 0.9173(4) +H7A H 0.2973 0.4003 0.8604 +H7B H 0.2027 0.9003 1.1396 +H7C H 0.7973 0.9003 0.8604 +C13A C 0.3355(3) 0.4096(2) 1.0887(4) +C13B C 0.1645(3) 0.9096(2) 0.9113(4) +C13C C 0.8355(3) 0.9096(2) 1.0887(4) +C14A C 0.3297(3) 0.38537(18) 1.1817(3) +C14B C 0.1703(3) 0.88537(18) 0.8183(3) +C14C C 0.8297(3) 0.88537(18) 1.1817(3) +H8A H 0.3543 0.4024 1.2317 +H8B H 0.1457 0.9024 0.7683 +H8C H 0.8543 0.9024 1.2317 +H9A H 0.3444 0.3524 1.1776 +H9B H 0.1556 0.8524 0.8224 +H9C H 0.8444 0.8524 1.1776 +H10A H 0.2864 0.3853 1.1972 +H10B H 0.2136 0.8853 0.8028 +H10C H 0.7864 0.8853 1.1972 +C15A C 0.3709(3) 0.45171(19) 1.0786(4) +C15B C 0.1291(3) 0.95171(19) 0.9214(4) +C15C C 0.8709(3) 0.95171(19) 1.0786(4) +H11A H 0.3904 0.4652 1.1348 +H11B H 0.1096 0.9652 0.8652 +H11C H 0.8904 0.9652 1.1348 +C16A C 0.3529(3) 0.45274(19) 0.9140(4) +C16B C 0.1471(3) 0.95274(19) 1.0860(4) +C16C C 0.8529(3) 0.95274(19) 0.9140(4) +H12A H 0.3605 0.4666 0.8541 +H12B H 0.1395 0.9666 1.1459 +H12C H 0.8605 0.9666 0.8541 +C17A C 0.3787(3) 0.47312(19) 0.9979(4) +C17B C 0.1213(3) 0.97312(19) 1.0021(4) +C17C C 0.8787(3) 0.97312(19) 0.9979(4) +C18A C 0.4219(3) 0.51584(19) 0.9929(4) +C18B C 0.0781(3) 1.01584(19) 1.0071(4) +C18C C 0.9219(3) 1.01584(19) 0.9929(4) +C19A C 0.4807(2) 0.62009(17) 0.2972(3) +C19B C 0.0193(2) 0.12009(17) 0.7028(3) +C19C C -0.0193(2) 0.12009(17) 0.2972(3) +H13A H 0.4660 0.6473 0.2623 +H13B H 0.0340 0.1473 0.7377 +H13C H -0.0340 0.1473 0.2623 +C20A C 0.5242(3) 0.54419(17) 0.3011(3) +C20B C -0.0242(3) 0.04419(17) 0.6989(3) +C20C C 0.0242(3) 0.04419(17) 0.3011(3) +H14A H 0.5404 0.5177 0.2686 +H14B H -0.0404 0.0177 0.7314 +H14C H 0.0404 0.0177 0.2686 +C21A C 0.5230(3) 0.54254(16) 0.3981(3) +C21B C -0.0230(3) 0.04254(16) 0.6019(3) +C21C C 0.0230(3) 0.04254(16) 0.3981(3) +H15A H 0.5375 0.5151 0.4326 +H15B H -0.0375 0.0151 0.5674 +H15C H 0.0375 0.0151 0.4326 +C22A C 0.4788(2) 0.61986(17) 0.3935(3) +C22B C 0.0212(2) 0.11986(17) 0.6065(3) +C22C C -0.0212(2) 0.11986(17) 0.3935(3) +H16A H 0.4622 0.6467 0.4243 +H16B H 0.0378 0.1467 0.5757 +H16C H -0.0378 0.1467 0.4243 +C23A C 0.4999(2) 0.5825(2) 0.4468(3) +C23B C 0.0001(2) 0.0825(2) 0.5532(3) +C23C C -0.0001(2) 0.0825(2) 0.4468(3) +N1A N 0.50301(16) 0.5826(2) 0.2492(2) +N1A_2 N 0.50301(16) 0.5826(2) 1.2492(2) +N1B N -0.00301(16) 0.0826(2) 0.7508(2) +N1C N 0.00301(16) 0.0826(2) 0.2492(2) +O1A O 0.4375(2) 0.53540(13) 1.0701(3) +O1A_2 O 0.4375(2) 0.53540(13) 0.0701(3) +O1B O 0.0625(2) 1.03540(13) 0.9299(3) +O1C O 0.9375(2) 1.03540(13) 1.0701(3) +O1B_2 O 0.0625(2) 0.03540(13) 0.9299(3) +O2A O 0.4337(2) 0.52888(13) 0.9103(3) +O2_2 O 0.5663(2) 0.52888(13) 0.0897(3) +O2B O 0.0663(2) 1.02888(13) 1.0897(3) +O2C O 0.9337(2) 1.02888(13) 0.9103(3) +O2C_2 O -0.0663(2) 0.02888(13) 0.9103(3) +O3A O 0.0566(2) 0.13819(13) 0.9163(3) +O3C O 0.5566(2) 0.63819(13) 0.9163(3) +O3B O 0.4434(2) 0.63819(13) 0.0837(3) +O3B_2 O 0.4434(2) 0.63819(13) 1.0837(3) +O4A O 0.07095(18) 0.13130(12) 1.0762(3) +O4B O 0.42905(18) 0.63130(12) 0.9238(3) +O4C O 0.57095(18) 0.63130(12) 0.0762(3) +O4C_2 O 0.57095(18) 0.63130(12) 1.0762(3) +O4_2 O -0.07095(18) 0.13130(12) 0.9238(3) +Zn1A Zn 0.50512(2) 0.583849(16) 0.10478(3) +Zn1A_2 Zn 0.50512(2) 0.583849(16) 1.10478(3) +Zn1C Zn 1.00512(2) 0.083849(16) 1.10478(3) +Zn1B Zn 0.99488(2) 0.083849(16) 0.89522(3) +Zn1B_2 Zn -0.00512(2) 0.083849(16) 0.89522(3) +Zn1C_2 Zn 0.00512(2) 0.083849(16) 1.10478(3) +Zn1C_3 Zn 0.00512(2) 1.083849(16) 1.10478(3) +Zn1B_3 Zn -0.00512(2) 1.083849(16) 0.89522(3) +Zn1C_4 Zn 1.00512(2) 1.083849(16) 1.10478(3) +Zn1B_4 Zn 0.99488(2) 1.083849(16) 0.89522(3) +Zn1C_5 Zn 0.00512(2) 0.083849(16) 0.10478(3) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +C1 C2 1_555 1_555 +C2 C3 1_555 1_555 +C3 H1 1_555 1_555 +C4 C2 1_555 1_555 +H2 C4 1_555 1_555 +C5 C4 1_555 1_555 +C6 C5 1_555 1_555 +H3 C6 1_555 1_555 +H4 C6 1_555 1_555 +H5 C6 1_555 1_555 +C7 C3 1_555 1_555 +H6 C7 1_555 1_555 +C8 C5 1_555 1_555 +C9 C8 1_555 1_555 +C10 C9 1_555 1_555 +C11 C10 1_555 1_555 +C12 C11 1_555 1_555 +H7 C12 1_555 1_555 +C13 C11 1_555 1_555 +C14 C13 1_555 1_555 +H8 C14 1_555 1_555 +H9 C14 1_555 1_555 +H10 C14 1_555 1_555 +C15 C13 1_555 1_555 +H11 C15 1_555 1_555 +C16 C12 1_555 1_555 +H12 C16 1_555 1_555 +C17 C15 1_555 1_555 +C18 C17 1_555 1_555 +C19 H13 1_555 1_555 +C20 H14 1_555 1_555 +C21 C20 1_555 1_555 +H15 C21 1_555 1_555 +C22 C19 1_555 1_555 +H16 C22 1_555 1_555 +C23 C21 1_555 1_555 +N1 C19 1_555 1_555 +O1 C18 1_555 1_555 +O2 C18 1_555 1_555 +O3 C1 1_555 1_555 +O4 C1 1_555 1_555 +Zn1 N1 1_555 1_555 +C24 C25 1_555 1_555 +C25 C26 1_555 1_555 +C26 H17 1_555 1_555 +C27 C25 1_555 1_555 +H18 C27 1_555 1_555 +C28 C27 1_555 1_555 +H19 C28 1_555 1_555 +C29 C26 1_555 1_555 +C30 C29 1_555 1_555 +H20 C30 1_555 1_555 +H21 C30 1_555 1_555 +H22 C30 1_555 1_555 +C31 C28 1_555 1_555 +C32 C31 1_555 1_555 +C33 C32 1_555 1_555 +C34 C33 1_555 1_555 +C35 C34 1_555 1_555 +C36 C35 1_555 1_555 +H23 C36 1_555 1_555 +H24 C36 1_555 1_555 +H25 C36 1_555 1_555 +C37 C34 1_555 1_555 +H26 C37 1_555 1_555 +C38 C37 1_555 1_555 +H27 C38 1_555 1_555 +C39 C35 1_555 1_555 +H28 C39 1_555 1_555 +C40 C38 1_555 1_555 +C41 C40 1_555 1_555 +C42 C43 1_555 1_555 +C43 C44 1_555 1_555 +C44 H29 1_555 1_555 +C45 C43 1_555 1_555 +H30 C45 1_555 1_555 +C46 C45 1_555 1_555 +H31 C46 1_555 1_555 +C47 C44 1_555 1_555 +C48 C47 1_555 1_555 +H32 C48 1_555 1_555 +H33 C48 1_555 1_555 +H34 C48 1_555 1_555 +C49 C46 1_555 1_555 +C50 C49 1_555 1_555 +C51 C50 1_555 1_555 +C52 C51 1_555 1_555 +C53 C52 1_555 1_555 +H35 C53 1_555 1_555 +C54 C52 1_555 1_555 +C55 C54 1_555 1_555 +H36 C55 1_555 1_555 +H37 C55 1_555 1_555 +H38 C55 1_555 1_555 +C56 C54 1_555 1_555 +H39 C56 1_555 1_555 +C57 C53 1_555 1_555 +H40 C57 1_555 1_555 +C58 C56 1_555 1_555 +C59 C58 1_555 1_555 +C60 H41 1_555 1_555 +C61 H42 1_555 1_555 +C62 C61 1_555 1_555 +H43 C62 1_555 1_555 +C63 C60 1_555 1_555 +H44 C63 1_555 1_555 +C64 C62 1_555 1_555 +C65 C64 1_555 1_555 +C66 C65 1_555 1_555 +H45 C66 1_555 1_555 +C67 C65 1_555 1_555 +H46 C67 1_555 1_555 +C68 C67 1_555 1_555 +H47 C68 1_555 1_555 +C69 C66 1_555 1_555 +H48 C69 1_555 1_555 +N2 C60 1_555 1_555 +N3 C68 1_555 1_555 +O5 C24 1_555 1_555 +O6 C24 1_555 1_555 +O7 C41 1_555 1_555 +O8 C41 1_555 1_555 +O9 C42 1_555 1_555 +O10 C42 1_555 1_555 +O11 C59 1_555 1_555 +O12 C59 1_555 1_555 +Zn2 N2 1_555 1_555 +Zn3 N3 1_555 1_555 +C1A C2A 1_555 1_555 +C1B C2B 1_555 1_555 +C1C C2C 1_555 1_555 +C2A C3A 1_555 1_555 +C2B C3B 1_555 1_555 +C2C C3C 1_555 1_555 +C3A H1A 1_555 1_555 +C3C H1C 1_555 1_555 +C3B H1B 1_555 1_555 +C4A C2A 1_555 1_555 +C4C C2C 1_555 1_555 +C4B C2B 1_555 1_555 +H2A C4A 1_555 1_555 +H2C C4C 1_555 1_555 +H2B C4B 1_555 1_555 +C5A C4A 1_555 1_555 +C5C C4C 1_555 1_555 +C5B C4B 1_555 1_555 +C6A C5A 1_555 1_555 +C6C C5C 1_555 1_555 +C6B C5B 1_555 1_555 +H3A C6A 1_555 1_555 +H3B C6B 1_555 1_555 +H3C C6C 1_555 1_555 +H4A C6A 1_555 1_555 +H4B C6B 1_555 1_555 +H4C C6C 1_555 1_555 +H5A C6A 1_555 1_555 +H5B C6B 1_555 1_555 +H5C C6C 1_555 1_555 +C7A C3A 1_555 1_555 +C7C C3C 1_555 1_555 +C7B C3B 1_555 1_555 +H6A C7A 1_555 1_555 +H6B C7B 1_555 1_555 +H6C C7C 1_555 1_555 +C8A C5A 1_555 1_555 +C8C C5C 1_555 1_555 +C8B C5B 1_555 1_555 +C9A C8A 1_555 1_555 +C9B C8B 1_555 1_555 +C9C C8C 1_555 1_555 +C10A C9A 1_555 1_555 +C10B C9B 1_555 1_555 +C10C C9C 1_555 1_555 +C11A C10A 1_555 1_555 +C11B C10B 1_555 1_555 +C11C C10C 1_555 1_555 +C12A C11A 1_555 1_555 +C12B C11B 1_555 1_555 +C12C C11C 1_555 1_555 +H7A C12A 1_555 1_555 +H7B C12B 1_555 1_555 +H7C C12C 1_555 1_555 +C13A C11A 1_555 1_555 +C13B C11B 1_555 1_555 +C13C C11C 1_555 1_555 +C14A C13A 1_555 1_555 +C14B C13B 1_555 1_555 +C14C C13C 1_555 1_555 +H8A C14A 1_555 1_555 +H8B C14B 1_555 1_555 +H8C C14C 1_555 1_555 +H9A C14A 1_555 1_555 +H9B C14B 1_555 1_555 +H9C C14C 1_555 1_555 +H10A C14A 1_555 1_555 +H10B C14B 1_555 1_555 +H10C C14C 1_555 1_555 +C15A C13A 1_555 1_555 +C15B C13B 1_555 1_555 +C15C C13C 1_555 1_555 +H11A C15A 1_555 1_555 +H11B C15B 1_555 1_555 +H11C C15C 1_555 1_555 +C16A C12A 1_555 1_555 +C16B C12B 1_555 1_555 +C16C C12C 1_555 1_555 +H12A C16A 1_555 1_555 +H12B C16B 1_555 1_555 +H12C C16C 1_555 1_555 +C17A C15A 1_555 1_555 +C17B C15B 1_555 1_555 +C17C C15C 1_555 1_555 +C18A C17A 1_555 1_555 +C18B C17B 1_555 1_555 +C18C C17C 1_555 1_555 +C19A H13A 1_555 1_555 +C19B H13B 1_555 1_555 +C19C H13C 1_555 1_555 +C20A H14A 1_555 1_555 +C20B H14B 1_555 1_555 +C20C H14C 1_555 1_555 +C21A C20A 1_555 1_555 +C21B C20B 1_555 1_555 +C21C C20C 1_555 1_555 +H15A C21A 1_555 1_555 +H15B C21B 1_555 1_555 +H15C C21C 1_555 1_555 +C22A C19A 1_555 1_555 +C22B C19B 1_555 1_555 +C22C C19C 1_555 1_555 +H16A C22A 1_555 1_555 +H16B C22B 1_555 1_555 +H16C C22C 1_555 1_555 +C23A C23 1_555 1_555 +C23B C21B 1_555 1_555 +C23C C21C 1_555 1_555 +N1A C19A 1_555 1_555 +N1A_2 Zn1A_2 1_555 1_555 +N1B C19B 1_555 1_555 +N1C C19C 1_555 1_555 +O1A C18A 1_555 1_555 +O1A_2 Zn1A 1_555 1_555 +O1B C18B 1_555 1_555 +O1C C18C 1_555 1_555 +O1B_2 Zn1B_2 1_555 1_555 +O2A Zn1 1_555 1_555 +O2_2 Zn1A 1_555 1_555 +O2B C18B 1_555 1_555 +O2C C18C 1_555 1_555 +O2C_2 Zn1B_2 1_555 1_555 +O3A C1A 1_555 1_555 +O3C Zn1 1_555 1_555 +O3B Zn1A 1_555 1_555 +O3B_2 C1B 1_555 1_555 +O4A C1A 1_555 1_555 +O4B Zn1 1_555 1_555 +O4C Zn1A 1_555 1_555 +O4C_2 C1C 1_555 1_555 +O4_2 Zn1B_2 1_555 1_555 +Zn1A N1A 1_555 1_555 +Zn1A_2 O2 1_555 1_555 +Zn1C O3 1_555 1_555 +Zn1B O4 1_555 1_555 +Zn1B_2 N1B 1_555 1_555 +Zn1C_2 O4A 1_555 1_555 +Zn1C_3 O2B 1_555 1_555 +Zn1B_3 O1B 1_555 1_555 +Zn1C_4 O1C 1_555 1_555 +Zn1B_4 O2C 1_555 1_555 +Zn1C_5 N1C 1_555 1_555 +C24B C25B 1_555 1_555 +C25B C26B 1_555 1_555 +C26B H17B 1_555 1_555 +C27B C25B 1_555 1_555 +H18B C27B 1_555 1_555 +C28B C27B 1_555 1_555 +H19B C28B 1_555 1_555 +C29B C26B 1_555 1_555 +C30B C29B 1_555 1_555 +H20B C30B 1_555 1_555 +H21B C30B 1_555 1_555 +H22B C30B 1_555 1_555 +C31B C28B 1_555 1_555 +C32B C31B 1_555 1_555 +C33B C32B 1_555 1_555 +C34B C33B 1_555 1_555 +C35B C34B 1_555 1_555 +C36B C35B 1_555 1_555 +H23B C36B 1_555 1_555 +H24B C36B 1_555 1_555 +H25B C36B 1_555 1_555 +C37B C34B 1_555 1_555 +H26B C37B 1_555 1_555 +C38B C37B 1_555 1_555 +H27B C38B 1_555 1_555 +C39B C35B 1_555 1_555 +H28B C39B 1_555 1_555 +C40B C38B 1_555 1_555 +C41B C40B 1_555 1_555 +C42B C43B 1_555 1_555 +C43B C44B 1_555 1_555 +C44B H29B 1_555 1_555 +C45B C43B 1_555 1_555 +H30B C45B 1_555 1_555 +C46B C45B 1_555 1_555 +H31B C46B 1_555 1_555 +C47B C44B 1_555 1_555 +C48B C47B 1_555 1_555 +H32B C48B 1_555 1_555 +H33B C48B 1_555 1_555 +H34B C48B 1_555 1_555 +C49B C46B 1_555 1_555 +C50B C49B 1_555 1_555 +C51B C50B 1_555 1_555 +C52B C51B 1_555 1_555 +C53B C52B 1_555 1_555 +H35B C53B 1_555 1_555 +C54B C52B 1_555 1_555 +C55B C54B 1_555 1_555 +H36B C55B 1_555 1_555 +H37B C55B 1_555 1_555 +H38B C55B 1_555 1_555 +C56B C54B 1_555 1_555 +H39B C56B 1_555 1_555 +C57B C53B 1_555 1_555 +H40B C57B 1_555 1_555 +C58B C56B 1_555 1_555 +C59B C58B 1_555 1_555 +C60B H41B 1_555 1_555 +C61B H42B 1_555 1_555 +C62B C61B 1_555 1_555 +H43B C62B 1_555 1_555 +C63B C60B 1_555 1_555 +H44B C63B 1_555 1_555 +C64B C62B 1_555 1_555 +C65B C64B 1_555 1_555 +C66B C65B 1_555 1_555 +H45B C66B 1_555 1_555 +C67B C65B 1_555 1_555 +H46B C67B 1_555 1_555 +C68B C67B 1_555 1_555 +H47B C68B 1_555 1_555 +C69B C66B 1_555 1_555 +H48B C69B 1_555 1_555 +N2B C60B 1_555 1_555 +N3B C68B 1_555 1_555 +N3_2 Zn3_2 1_555 1_555 +O5B C24B 1_555 1_555 +O6B C24B 1_555 1_555 +O6_2 Zn3 1_555 1_555 +O7B Zn2 1_555 1_555 +O7_2 Zn2B 1_555 1_555 +O8B C41B 1_555 1_555 +O8B_2 Zn3 1_555 1_555 +O9B C42B 1_555 1_555 +O9B_2 Zn2B 1_555 1_555 +O10B C42B 1_555 1_555 +O10_2 Zn3 1_555 1_555 +O11B Zn2 1_555 1_555 +O11_2 Zn2B 1_555 1_555 +O12B C59B 1_555 1_555 +O12B_2 Zn3 1_555 1_555 +Zn2B N2B 1_555 1_555 +Zn2B_2 O7 1_555 1_555 +Zn2B_3 O11 1_555 1_555 +Zn2B_4 O9B 1_555 1_555 +Zn3_2 O6 1_555 1_555 +Zn3B O8 1_555 1_555 +Zn3B_2 O12 1_555 1_555 +Zn3B_3 O6B 1_555 1_555 +Zn3B_4 O10B 1_555 1_555 +Zn3B_5 N3B 1_555 1_555 +C7 C8 1_555 1_555 +C16 C17 1_555 1_555 +C20 N1 1_555 1_555 +C22 C23 1_555 1_555 +O1 Zn1 1_555 1_555 +C29 C31 1_555 1_555 +C39 C40 1_555 1_555 +C47 C49 1_555 1_555 +C57 C58 1_555 1_555 +C61 N2 1_555 1_555 +C63 C64 1_555 1_555 +C69 N3 1_555 1_555 +O5 Zn2 1_555 1_555 +O9 Zn2 1_555 1_555 +O10 Zn3_2 1_555 1_555 +C1B O4B 1_555 1_555 +C1C O3C 1_555 1_555 +C7A C8A 1_555 1_555 +C7C C8C 1_555 1_555 +C7B C8B 1_555 1_555 +C16A C17A 1_555 1_555 +C16B C17B 1_555 1_555 +C16C C17C 1_555 1_555 +C18A O2A 1_555 1_555 +C20A N1A 1_555 1_555 +C20B N1B 1_555 1_555 +C20C N1C 1_555 1_555 +C21A C23A 1_555 1_555 +C22A C23A 1_555 1_555 +C22B C23B 1_555 1_555 +C22C C23C 1_555 1_555 +C23B C23C 1_555 1_555 +O1A Zn1A_2 1_555 1_555 +O3A Zn1B_2 1_555 1_555 +O3B_2 Zn1A_2 1_555 1_555 +O4C_2 Zn1A_2 1_555 1_555 +C29B C31B 1_555 1_555 +C39B C40B 1_555 1_555 +C41B O7B 1_555 1_555 +C47B C49B 1_555 1_555 +C57B C58B 1_555 1_555 +C59B O11B 1_555 1_555 +C61B N2B 1_555 1_555 +C63B C64B 1_555 1_555 +C69B N3B 1_555 1_555 +O5B Zn2B 1_555 1_555 +O8B Zn3_2 1_555 1_555 +O12B Zn3_2 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/FSR/ABAVOP.cif b/notebooks/CoRE-MOF/structures/CR/FSR/ABAVOP.cif new file mode 100644 index 0000000..d03ab4e --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/FSR/ABAVOP.cif @@ -0,0 +1,186 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ABAVOP +_symmetry_cell_setting monoclinic +_symmetry_space_group_name_H-M 'P 21/n' +_symmetry_Int_Tables_number 14 +_space_group_name_Hall '-P 2yn' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 1/2-x,1/2+y,1/2-z +3 -x,-y,-z +4 1/2+x,1/2-y,1/2+z +_cell_length_a 9.778(3) +_cell_length_b 13.212(4) +_cell_length_c 10.266(3) +_cell_angle_alpha 90 +_cell_angle_beta 104.183(5) +_cell_angle_gamma 90 +_cell_volume 1285.81 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Co1 Co 1.0000 0.5000 1.0000 +Co2 Co 1.0000 1.0000 1.5000 +N1 N 0.9317(3) 0.8645(2) 1.3813(3) +C1 C 0.8687(4) 0.8670(3) 1.2499(4) +H1 H 0.8541 0.9305 1.2075 +C2 C 0.8242(4) 0.7826(3) 1.1734(4) +H2 H 0.7792 0.7891 1.0817 +C3 C 0.8460(4) 0.6877(3) 1.2321(4) +C4 C 0.9136(4) 0.6825(3) 1.3666(4) +H3 H 0.9332 0.6196 1.4098 +C5 C 0.9521(4) 0.7717(3) 1.4369(4) +H4 H 0.9951 0.7671 1.5292 +C6 C 0.7926(4) 0.5928(3) 1.1533(3) +O1 O 0.6602(2) 0.58965(18) 1.1134(2) +O2 O 0.8775(3) 0.52627(19) 1.1382(3) +N2 N 0.9321(3) 0.6373(2) 0.8946(3) +C7 C 0.7945(4) 0.6556(3) 0.8422(4) +H5 H 0.7285 0.6078 0.8564 +C8 C 0.7451(4) 0.7418(3) 0.7680(4) +H6 H 0.6479 0.7519 0.7330 +C9 C 0.8416(4) 0.8122(3) 0.7466(4) +C10 C 0.9838(4) 0.7939(3) 0.8037(4) +H7 H 1.0524 0.8412 0.7936 +C11 C 1.0233(4) 0.7064(3) 0.8748(4) +H8 H 1.1200 0.6949 0.9114 +C12 C 0.7907(4) 0.9051(2) 0.6614(3) +O3 O 0.6613(3) 0.91749(18) 0.6253(2) +O4 O 0.8856(3) 0.96139(19) 0.6361(2) +N1B N 1.0683(3) 0.1355(2) 0.6187(3) +C1B C 1.1313(4) 0.1330(3) 0.7501(4) +H1B H 1.1459 0.0695 0.7925 +C2B C 1.1758(4) 0.2174(3) 0.8266(4) +H2B H 1.2208 0.2109 0.9183 +C3B C 1.1540(4) 0.3123(3) 0.7679(4) +C4B C 1.0864(4) 0.3175(3) 0.6334(4) +H3B H 1.0668 0.3804 0.5902 +C5B C 1.0479(4) 0.2283(3) 0.5631(4) +H4B H 1.0049 0.2329 0.4708 +C6B C 1.2074(4) 0.4072(3) 0.8467(3) +O1B O 1.3398(2) 0.41035(18) 0.8866(2) +O2B O 1.1225(3) 0.47373(19) 0.8618(3) +N2B N 1.0679(3) 0.3627(2) 1.1054(3) +C7B C 1.2055(4) 0.3444(3) 1.1578(4) +H5B H 1.2715 0.3922 1.1436 +C8B C 1.2549(4) 0.2582(3) 1.2320(4) +H6B H 1.3521 0.2481 1.2670 +C9B C 1.1584(4) 0.1878(3) 1.2534(4) +C10B C 1.0162(4) 0.2061(3) 1.1963(4) +H7B H 0.9476 0.1588 1.2064 +C11B C 0.9767(4) 0.2936(3) 1.1252(4) +H8B H 0.8800 0.3051 1.0886 +C12B C 1.2093(4) 0.0949(2) 1.3386(3) +O3B O 1.3387(3) 0.08251(18) 1.3747(2) +O4B O 1.1144(3) 0.03861(19) 1.3639(2) +O3C O 1.1613(3) 0.58251(18) 1.1253(2) +O3A O 0.8387(3) 0.41749(18) 0.8747(2) +N1B_2 N 1.0683(3) 1.1355(2) 1.6187(3) +O1C O 1.1602(2) 0.91035(18) 1.6134(2) +O1A O 0.8398(2) 1.08965(18) 1.3866(2) +O4_2 O 0.8856(3) 0.96139(19) 1.6361(2) +O4B_2 O 1.1144(3) 1.03861(19) 1.3639(2) +Co2C Co 0.5000 0.5000 1.0000 +Co1C Co 0.5000 1.0000 0.5000 +Co2_2 Co 1.0000 1.0000 0.5000 +Co2_3 Co 1.0000 0.0000 0.5000 +Co2C_2 Co 1.5000 0.5000 1.0000 +Co1C_2 Co 1.5000 0.0000 1.5000 +Co2_4 Co 1.0000 0.0000 1.5000 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Co1 O2 1_555 1_555 +Co2 N1 1_555 1_555 +N1 C1 1_555 1_555 +C1 H1 1_555 1_555 +C2 C1 1_555 1_555 +H2 C2 1_555 1_555 +C3 C2 1_555 1_555 +C4 C3 1_555 1_555 +H3 C4 1_555 1_555 +C5 N1 1_555 1_555 +H4 C5 1_555 1_555 +C6 C3 1_555 1_555 +O1 C6 1_555 1_555 +O2 C6 1_555 1_555 +N2 Co1 1_555 1_555 +C7 N2 1_555 1_555 +H5 C7 1_555 1_555 +C8 C7 1_555 1_555 +H6 C8 1_555 1_555 +C9 C8 1_555 1_555 +C10 C9 1_555 1_555 +H7 C10 1_555 1_555 +C11 N2 1_555 1_555 +H8 C11 1_555 1_555 +C12 C9 1_555 1_555 +O3 C12 1_555 1_555 +O4 C12 1_555 1_555 +N1B C1B 1_555 1_555 +C1B H1B 1_555 1_555 +C2B C1B 1_555 1_555 +H2B C2B 1_555 1_555 +C3B C2B 1_555 1_555 +C4B C3B 1_555 1_555 +H3B C4B 1_555 1_555 +C5B N1B 1_555 1_555 +H4B C5B 1_555 1_555 +C6B C3B 1_555 1_555 +O1B C6B 1_555 1_555 +O2B Co1 1_555 1_555 +N2B Co1 1_555 1_555 +C7B N2B 1_555 1_555 +H5B C7B 1_555 1_555 +C8B C7B 1_555 1_555 +H6B C8B 1_555 1_555 +C9B C8B 1_555 1_555 +C10B C9B 1_555 1_555 +H7B C10B 1_555 1_555 +C11B N2B 1_555 1_555 +H8B C11B 1_555 1_555 +C12B C9B 1_555 1_555 +O3B C12B 1_555 1_555 +O4B C12B 1_555 1_555 +O3C Co1 1_555 1_555 +O3A Co1 1_555 1_555 +N1B_2 Co2 1_555 1_555 +O1C Co2 1_555 1_555 +O1A Co2 1_555 1_555 +O4_2 Co2 1_555 1_555 +O4B_2 Co2 1_555 1_555 +Co2C O1 1_555 1_555 +Co1C O3 1_555 1_555 +Co2_2 O4 1_555 1_555 +Co2_3 N1B 1_555 1_555 +Co2C_2 O1B 1_555 1_555 +Co1C_2 O3B 1_555 1_555 +Co2_4 O4B 1_555 1_555 +C4 C5 1_555 1_555 +C10 C11 1_555 1_555 +C4B C5B 1_555 1_555 +C6B O2B 1_555 1_555 +C10B C11B 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/FSR/ABUXUT.cif b/notebooks/CoRE-MOF/structures/CR/FSR/ABUXUT.cif new file mode 100644 index 0000000..e11c5e5 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/FSR/ABUXUT.cif @@ -0,0 +1,261 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ABUXUT +_symmetry_cell_setting triclinic +_symmetry_space_group_name_H-M 'P -1' +_symmetry_Int_Tables_number 2 +_space_group_name_Hall '-P 1' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,-y,-z +_cell_length_a 5.7315(19) +_cell_length_b 8.915(3) +_cell_length_c 18.554(6) +_cell_angle_alpha 76.760(6) +_cell_angle_beta 81.312(6) +_cell_angle_gamma 82.111(6) +_cell_volume 907.046 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Cu1 Cu -0.01873(14) 0.57981(9) 0.42031(4) +C1 C 0.1035(17) 0.7031(11) 0.2576(5) +H1 H -0.0400 0.7643 0.2637 +O1 O 0.4123(9) 0.7030(6) 0.4377(3) +N1 N 0.1784(11) 0.6029(7) 0.3162(3) +Cu2 Cu 0.5000 0.5000 0.5000 +O2 O 0.7716(9) 0.7593(6) 0.3791(3) +C2 C 0.2305(19) 0.7189(12) 0.1884(5) +H2 H 0.1738 0.7918 0.1488 +N2 N 0.5215(17) 0.5927(11) 0.0487(4) +O3 O 0.8006(9) 1.3837(5) 0.4059(3) +C3 C 0.4434(15) 0.6277(10) 0.1765(4) +O4 O 1.1013(10) 1.2050(6) 0.4362(4) +C4 C 0.5206(17) 0.5272(12) 0.2376(5) +H3 H 0.6651 0.4662 0.2332 +O5 O 0.7569(15) 0.7241(12) 0.0889(4) +C5 C 0.3851(16) 0.5165(11) 0.3052(5) +H4 H 0.4393 0.4454 0.3458 +O6 O 0.2083(8) 0.4379(5) 0.4794(3) +H5 H 0.2348 0.3410 0.4810 +C6 C 0.5877(18) 0.6510(12) 0.1007(5) +C7 C 0.645(2) 0.6241(16) -0.0277(6) +H6 H 0.5464 0.6999 -0.0597 +H7 H 0.7917 0.6670 -0.0280 +C8 C 0.696(2) 0.4850(18) -0.0558(7) +H8 H 0.8130 0.4152 -0.0283 +H9 H 0.7622 0.5097 -0.1079 +C9 C 0.5518(13) 0.7907(8) 0.3934(4) +C10 C 0.4393(13) 0.9473(8) 0.3526(4) +H10 H 0.3167 0.9298 0.3256 +H11 H 0.3647 1.0074 0.3890 +C11 C 0.6161(14) 1.0372(8) 0.2995(4) +C12 C 0.6380(16) 1.0344(9) 0.2244(5) +H12 H 0.5313 0.9835 0.2081 +C13 C 0.8139(19) 1.1049(11) 0.1722(5) +H13 H 0.8230 1.1026 0.1220 +C14 C 0.9727(19) 1.1775(11) 0.1965(5) +H14 H 1.0947 1.2218 0.1630 +C15 C 0.9523(16) 1.1855(9) 0.2715(5) +H15 H 1.0594 1.2374 0.2870 +C16 C 0.7765(14) 1.1179(8) 0.3234(4) +C17 C 0.7602(14) 1.1233(8) 0.4043(4) +H16 H 0.8199 1.0228 0.4319 +H17 H 0.5948 1.1439 0.4236 +C18 C 0.8990(13) 1.2462(8) 0.4173(4) +C1A C 0.8965(17) 0.2969(11) -0.2576(5) +H1A H 1.0400 0.2357 -0.2637 +N1A N 0.8216(11) 0.3971(7) -0.3162(3) +C2A C 0.7695(19) 0.2811(12) -0.1884(5) +H2A H 0.8262 0.2082 -0.1488 +N2A N 0.4785(17) 0.4073(11) -0.0487(4) +C3A C 0.5566(15) 0.3723(10) -0.1765(4) +C4A C 0.4794(17) 0.4728(12) -0.2376(5) +H3A H 0.3349 0.5338 -0.2332 +O5A O 0.2431(15) 0.2759(12) -0.0889(4) +C5A C 0.6149(16) 0.4835(11) -0.3052(5) +H4A H 0.5607 0.5546 -0.3458 +C6A C 0.4123(18) 0.3490(12) -0.1007(5) +C7A C 0.355(2) 0.3759(16) 0.0277(6) +H6A H 0.4536 0.3001 0.0597 +H7A H 0.2083 0.3330 0.0280 +C8A C 0.304(2) 0.5150(18) 0.0558(7) +H8A H 0.1870 0.5848 0.0283 +H9A H 0.2378 0.4903 0.1079 +Cu1A Cu 0.01873(14) 0.42019(9) 0.57969(4) +O6A O -0.2083(8) 0.5621(5) 0.5206(3) +H5A H -0.2348 0.6590 0.5190 +O1_2 O -0.5877(9) 0.7030(6) 0.4377(3) +O2_2 O -0.2284(9) 0.7593(6) 0.3791(3) +O3_2 O -0.1994(9) 1.3837(5) 0.4059(3) +O4_2 O 0.1013(10) 1.2050(6) 0.4362(4) +C9_2 C -0.4482(13) 0.7907(8) 0.3934(4) +C10_2 C -0.5607(13) 0.9473(8) 0.3526(4) +H10_2 H -0.6833 0.9298 0.3256 +H11_2 H -0.6353 1.0074 0.3890 +C11_2 C -0.3839(14) 1.0372(8) 0.2995(4) +C12_2 C -0.3620(16) 1.0344(9) 0.2244(5) +H12_2 H -0.4687 0.9835 0.2081 +C13_2 C -0.1861(19) 1.1049(11) 0.1722(5) +H13_2 H -0.1770 1.1026 0.1220 +C14_2 C -0.0273(19) 1.1775(11) 0.1965(5) +H14_2 H 0.0947 1.2218 0.1630 +C15_2 C -0.0477(16) 1.1855(9) 0.2715(5) +H15_2 H 0.0594 1.2374 0.2870 +C16_2 C -0.2235(14) 1.1179(8) 0.3234(4) +C17_2 C -0.2398(14) 1.1233(8) 0.4043(4) +H16_2 H -0.1801 1.0228 0.4319 +H17_2 H -0.4052 1.1439 0.4236 +C18_2 C -0.1010(13) 1.2462(8) 0.4173(4) +Cu1_2 Cu -0.01873(14) 1.57981(9) 0.42031(4) +Cu1_3 Cu 0.98127(14) 0.57981(9) 0.42031(4) +Cu1_4 Cu 0.98127(14) 1.57981(9) 0.42031(4) +Cu1A_2 Cu 1.01873(14) 0.42019(9) -0.42031(4) +O1A O 0.5877(9) 0.2970(6) 0.5623(3) +N1A_2 N -0.1784(11) 0.3971(7) 0.6838(3) +Cu2_2 Cu -0.5000 0.5000 0.5000 +Cu2_3 Cu -0.5000 1.5000 0.5000 +Cu2_4 Cu 0.5000 1.5000 0.5000 +O2A O 0.2284(9) 0.2407(6) 0.6209(3) +O3_3 O -0.1994(9) 0.3837(5) 0.4059(3) +O3_4 O 0.8006(9) 0.3837(5) 0.4059(3) +O3A O 0.1994(9) 0.6163(5) 0.5941(3) +O6A_2 O 0.7917(8) 0.5621(5) 0.5206(3) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Cu1 N1 1_555 1_555 +C1 H1 1_555 1_555 +O1 Cu2 1_555 1_555 +N1 C1 1_555 1_555 +Cu2 O6 1_555 1_555 +O2 C9 1_555 1_555 +C2 C1 1_555 1_555 +H2 C2 1_555 1_555 +N2 C6 1_555 1_555 +O3 C18 1_555 1_555 +C3 C2 1_555 1_555 +O4 C18 1_555 1_555 +C4 C3 1_555 1_555 +H3 C4 1_555 1_555 +O5 C6 1_555 1_555 +C5 N1 1_555 1_555 +H4 C5 1_555 1_555 +O6 Cu1 1_555 1_555 +H5 O6 1_555 1_555 +C6 C3 1_555 1_555 +C7 N2 1_555 1_555 +H6 C7 1_555 1_555 +H7 C7 1_555 1_555 +C8 C7 1_555 1_555 +H8 C8 1_555 1_555 +H9 C8 1_555 1_555 +C9 O1 1_555 1_555 +C10 C9 1_555 1_555 +H10 C10 1_555 1_555 +H11 C10 1_555 1_555 +C11 C10 1_555 1_555 +C12 C11 1_555 1_555 +H12 C12 1_555 1_555 +C13 C12 1_555 1_555 +H13 C13 1_555 1_555 +C14 C13 1_555 1_555 +H14 C14 1_555 1_555 +C15 C14 1_555 1_555 +H15 C15 1_555 1_555 +C16 C11 1_555 1_555 +C17 C16 1_555 1_555 +H16 C17 1_555 1_555 +H17 C17 1_555 1_555 +C18 C17 1_555 1_555 +C1A H1A 1_555 1_555 +N1A C1A 1_555 1_555 +C2A C1A 1_555 1_555 +H2A C2A 1_555 1_555 +N2A C8 1_555 1_555 +C3A C2A 1_555 1_555 +C4A C3A 1_555 1_555 +H3A C4A 1_555 1_555 +O5A C6A 1_555 1_555 +C5A N1A 1_555 1_555 +H4A C5A 1_555 1_555 +C6A N2A 1_555 1_555 +C7A N2A 1_555 1_555 +H6A C7A 1_555 1_555 +H7A C7A 1_555 1_555 +C8A N2 1_555 1_555 +H8A C8A 1_555 1_555 +H9A C8A 1_555 1_555 +Cu1A O6 1_555 1_555 +O6A Cu1 1_555 1_555 +H5A O6A 1_555 1_555 +O1_2 C9_2 1_555 1_555 +O2_2 Cu1 1_555 1_555 +O3_2 C18_2 1_555 1_555 +O4_2 C18_2 1_555 1_555 +C9_2 O2_2 1_555 1_555 +C10_2 C9_2 1_555 1_555 +H10_2 C10_2 1_555 1_555 +H11_2 C10_2 1_555 1_555 +C11_2 C10_2 1_555 1_555 +C12_2 C11_2 1_555 1_555 +H12_2 C12_2 1_555 1_555 +C13_2 C12_2 1_555 1_555 +H13_2 C13_2 1_555 1_555 +C14_2 C13_2 1_555 1_555 +H14_2 C14_2 1_555 1_555 +C15_2 C14_2 1_555 1_555 +H15_2 C15_2 1_555 1_555 +C16_2 C11_2 1_555 1_555 +C17_2 C16_2 1_555 1_555 +H16_2 C17_2 1_555 1_555 +H17_2 C17_2 1_555 1_555 +C18_2 C17_2 1_555 1_555 +Cu1_2 O3_2 1_555 1_555 +Cu1_3 O2 1_555 1_555 +Cu1_4 O3 1_555 1_555 +Cu1A_2 N1A 1_555 1_555 +O1A Cu2 1_555 1_555 +N1A_2 Cu1A 1_555 1_555 +Cu2_2 O6A 1_555 1_555 +Cu2_3 O3_2 1_555 1_555 +Cu2_4 O3 1_555 1_555 +O2A Cu1A 1_555 1_555 +O3_3 Cu1 1_555 1_555 +O3_4 Cu2 1_555 1_555 +O3A Cu2 1_555 1_555 +O6A_2 Cu2 1_555 1_555 +C4 C5 1_555 1_555 +C15 C16 1_555 1_555 +C3A C6A 1_555 1_555 +C4A C5A 1_555 1_555 +C7A C8A 1_555 1_555 +Cu1A O6A 1_555 1_555 +Cu1A O3A 1_555 1_555 +O1_2 Cu2_2 1_555 1_555 +C15_2 C16_2 1_555 1_555 +Cu1_3 O3_4 1_555 1_555 +Cu1_3 O6A_2 1_555 1_555 +Cu2_2 O3_3 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/FSR/ACENIF.cif b/notebooks/CoRE-MOF/structures/CR/FSR/ACENIF.cif new file mode 100644 index 0000000..37d665b --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/FSR/ACENIF.cif @@ -0,0 +1,379 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ACENIF +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_H-M 'F d d 2' +_symmetry_Int_Tables_number 43 +_space_group_name_Hall 'F 2 -2d' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,-y,z +3 1/4+x,1/4-y,1/4+z +4 1/4-x,1/4+y,1/4+z +5 x,1/2+y,1/2+z +6 -x,1/2-y,1/2+z +7 1/4+x,3/4-y,3/4+z +8 1/4-x,3/4+y,3/4+z +9 1/2+x,y,1/2+z +10 1/2-x,-y,1/2+z +11 3/4+x,1/4-y,3/4+z +12 3/4-x,1/4+y,3/4+z +13 1/2+x,1/2+y,z +14 1/2-x,1/2-y,z +15 3/4+x,3/4-y,1/4+z +16 3/4-x,3/4+y,1/4+z +_cell_length_a 16.627(1) +_cell_length_b 27.141(2) +_cell_length_c 28.356(2) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 12796.3 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +_atom_site_thermal_displace_type +Zn1 Zn -0.15908(7) 0.21298(5) 0.77813(4) 0.0578 Uani +Zn2 Zn -0.30617(7) 0.14867(4) 0.83368(4) 0.0596 Uani +Zn3 Zn -0.09729(8) 0.30554(5) 0.70706(4) 0.0637 Uani +O1 O -0.2361(4) 0.2082(2) 0.8286(2) 0.0587 Uani +N1 N -0.3601(5) 0.1976(3) 0.8832(3) 0.0657 Uani +C1 C -0.4239(8) 0.1876(5) 0.9110(5) 0.0930 Uani +H1 H -0.4489(8) 0.1571(5) 0.9081(5) 0.0920 Uiso +C2 C -0.4524(8) 0.2194(5) 0.9424(5) 0.1017 Uani +H2 H -0.4975(8) 0.2115(5) 0.9603(5) 0.0920 Uiso +C3 C -0.4134(8) 0.2656(6) 0.9484(5) 0.0957 Uani +H3 H -0.4317(8) 0.2880(6) 0.9708(5) 0.0920 Uiso +C4 C -0.3494(7) 0.2762(5) 0.9211(4) 0.0790 Uani +H4 H -0.3235(7) 0.3064(5) 0.9233(4) 0.0920 Uiso +C5 C -0.3228(6) 0.2399(3) 0.8890(3) 0.0570 Uani +C6 C -0.2500 0.2500 0.8562(4) 0.0577 Uani +O2 O -0.1804(4) 0.2552(2) 0.7253(2) 0.0593 Uani +N2 N -0.1929(5) 0.3242(3) 0.6617(3) 0.0680 Uani +C7 C -0.1933(9) 0.3644(6) 0.6323(5) 0.1003 Uani +H5 H -0.1474(9) 0.3837(6) 0.6292(5) 0.1750 Uiso +C8 C -0.2587(10) 0.3754(6) 0.6085(7) 0.1267 Uani +H6 H -0.2598(10) 0.4043(6) 0.5908(7) 0.1750 Uiso +C9 C -0.3303(10) 0.3434(6) 0.6090(6) 0.1160 Uani +H7 H -0.3746(10) 0.3488(6) 0.5897(6) 0.1750 Uiso +C10 C -0.3261(8) 0.3043(4) 0.6411(4) 0.0847 Uani +H8 H -0.3712(8) 0.2846(4) 0.6457(4) 0.1750 Uiso +C11 C -0.2581(6) 0.2945(3) 0.6655(3) 0.0600 Uani +C12 C -0.2500 0.2500 0.6976(4) 0.0597 Uani +O3 O -0.4196(6) 0.1265(3) 0.7328(3) 0.0860 Uani +O4 O -0.4130(4) 0.1265(3) 0.8111(2) 0.0747 Uani +C13 C -0.4409(6) 0.1150(4) 0.7722(4) 0.0660 Uani +C14 C -0.5113(10) 0.0783(7) 0.7752(6) 0.1307 Uani +H9 H -0.4941(29) 0.0492(25) 0.7915(48) 0.1980 Uiso +H10 H -0.5286(61) 0.0697(44) 0.7439(6) 0.1980 Uiso +H11 H -0.5551(36) 0.0932(22) 0.7920(48) 0.1980 Uiso +O5 O -0.0112(5) 0.2811(3) 0.7568(3) 0.0907 Uani +O6 O -0.0592(5) 0.2317(3) 0.8102(3) 0.0883 Uani +C15 C -0.0062(6) 0.2607(4) 0.7933(4) 0.0747 Uani +C16 C 0.0642(8) 0.2687(7) 0.8254(6) 0.1200 Uani +H12 H 0.0500(18) 0.2592(30) 0.8569(8) 0.1030 Uiso +H13 H 0.0790(32) 0.3029(8) 0.8250(23) 0.1030 Uiso +H14 H 0.1088(17) 0.2491(24) 0.8148(18) 0.1030 Uiso +O7 O -0.2434(5) 0.1109(3) 0.7812(4) 0.0987 Uani +O8 O -0.1324(5) 0.1467(3) 0.7562(3) 0.0960 Uani +C17 C -0.1772(7) 0.1110(4) 0.7643(5) 0.0800 Uani +C18 C -0.1423(12) 0.0635(6) 0.7463(10) 0.1780 Uani +H15 H -0.0852(13) 0.0669(12) 0.7428(31) 0.1190 Uiso +H16 H -0.1659(39) 0.0557(16) 0.7163(16) 0.1190 Uiso +H17 H -0.1537(46) 0.0375(9) 0.7683(16) 0.1190 Uiso +O9 O -0.2671(5) 0.0997(3) 0.8807(3) 0.0823 Uani +O10 O -0.2258(5) 0.0279(3) 0.9084(3) 0.0890 Uani +C19 C -0.2691(7) 0.0540(5) 0.8810(4) 0.0830 Uani +C20 C -0.3225(10) 0.0251(5) 0.8482(6) 0.1127 Uani +H18 H -0.3265(52) -0.0083(11) 0.8591(22) 0.1310 Uiso +H19 H -0.3001(32) 0.0255(32) 0.8170(10) 0.1310 Uiso +H20 H -0.3751(19) 0.0397(23) 0.8477(28) 0.1310 Uiso +O1M O -0.2639(4) 0.2918(2) 0.8286(2) 0.0587 Uani +C5M C -0.1772(6) 0.2601(3) 0.8890(3) 0.0570 Uani +N1M N -0.1399(5) 0.3024(3) 0.8832(3) 0.0657 Uani +C1M C -0.0761(8) 0.3124(5) 0.9110(5) 0.0930 Uani +H1M H -0.0511(8) 0.3429(5) 0.9081(5) 0.0920 Uiso +C2M C -0.0476(8) 0.2806(5) 0.9424(5) 0.1017 Uani +H2M H -0.0025(8) 0.2885(5) 0.9603(5) 0.0920 Uiso +C3M C -0.0866(8) 0.2344(6) 0.9484(5) 0.0957 Uani +H3M H -0.0683(8) 0.2120(6) 0.9708(5) 0.0920 Uiso +C4M C -0.1506(7) 0.2238(5) 0.9211(4) 0.0790 Uani +H4M H -0.1765(7) 0.1936(5) 0.9233(4) 0.0920 Uiso +O2M O -0.3196(4) 0.2448(2) 0.7253(2) 0.0593 Uani +C11M C -0.2419(6) 0.2055(3) 0.6655(3) 0.0600 Uani +N2M N -0.3071(5) 0.1758(3) 0.6617(3) 0.0680 Uani +C7M C -0.3067(9) 0.1356(6) 0.6323(5) 0.1003 Uani +H5M H -0.3526(9) 0.1163(6) 0.6292(5) 0.1750 Uiso +C8M C -0.2413(10) 0.1246(6) 0.6085(7) 0.1267 Uani +H6M H -0.2402(10) 0.0957(6) 0.5908(7) 0.1750 Uiso +C9M C -0.1697(10) 0.1566(6) 0.6090(6) 0.1160 Uani +H7M H -0.1254(10) 0.1512(6) 0.5897(6) 0.1750 Uiso +C10M C -0.1739(8) 0.1957(4) 0.6411(4) 0.0847 Uani +H8M H -0.1288(8) 0.2154(4) 0.6457(4) 0.1750 Uiso +Zn1M Zn -0.34092(7) 0.28702(5) 0.77813(4) 0.0578 Uani +Zn2M Zn -0.19383(7) 0.35133(4) 0.83368(4) 0.0596 Uani +Zn3M Zn -0.40271(8) 0.19446(5) 0.70706(4) 0.0637 Uani +O3M O -0.0804(6) 0.3735(3) 0.7328(3) 0.0860 Uani +O4M O -0.0870(4) 0.3735(3) 0.8111(2) 0.0747 Uani +C13M C -0.0591(6) 0.3850(4) 0.7722(4) 0.0660 Uani +C14M C 0.0113(10) 0.4217(7) 0.7752(6) 0.1307 Uani +H9M H -0.0059(29) 0.4508(25) 0.7915(48) 0.1980 Uiso +H10M H 0.0286(61) 0.4303(44) 0.7439(6) 0.1980 Uiso +H11M H 0.0551(36) 0.4068(22) 0.7920(48) 0.1980 Uiso +O9K O 0.0171(5) 0.3497(3) 0.6307(3) 0.0823 Uani +O10K O -0.0242(5) 0.2779(3) 0.6584(3) 0.0890 Uani +C19K C 0.0191(7) 0.3040(5) 0.6310(4) 0.0830 Uani +C20K C 0.0725(10) 0.2751(5) 0.5982(6) 0.1127 Uani +H18K H 0.0765(52) 0.2417(11) 0.6091(22) 0.1310 Uiso +H19K H 0.0501(32) 0.2755(32) 0.5670(10) 0.1310 Uiso +H20K H 0.1251(19) 0.2897(23) 0.5977(28) 0.1310 Uiso +O5M O -0.4888(5) 0.2189(3) 0.7568(3) 0.0907 Uani +O6M O -0.4408(5) 0.2683(3) 0.8102(3) 0.0883 Uani +C15M C -0.4938(6) 0.2393(4) 0.7933(4) 0.0747 Uani +C16M C -0.5642(8) 0.2313(7) 0.8254(6) 0.1200 Uani +H12M H -0.5500(18) 0.2408(30) 0.8569(8) 0.1030 Uiso +H13M H -0.5790(32) 0.1971(8) 0.8250(23) 0.1030 Uiso +H14M H -0.6088(17) 0.2509(24) 0.8148(18) 0.1030 Uiso +O7M O -0.2566(5) 0.3891(3) 0.7812(4) 0.0987 Uani +O8M O -0.3676(5) 0.3533(3) 0.7562(3) 0.0960 Uani +C17M C -0.3228(7) 0.3890(4) 0.7643(5) 0.0800 Uani +C18M C -0.3577(12) 0.4365(6) 0.7463(10) 0.1780 Uani +H15M H -0.4148(13) 0.4331(12) 0.7428(31) 0.1190 Uiso +H16M H -0.3341(39) 0.4443(16) 0.7163(16) 0.1190 Uiso +H17M H -0.3463(46) 0.4625(9) 0.7683(16) 0.1190 Uiso +Zn3O Zn -0.15271(8) 0.05554(5) 0.95706(4) 0.0637 Uani +O9M O -0.2329(5) 0.4003(3) 0.8807(3) 0.0823 Uani +O10J O -0.4758(5) 0.2221(3) 0.6584(3) 0.0890 Uani +Zn2K Zn 0.05617(7) 0.39867(4) 0.58368(4) 0.0596 Uani +loop_ +_atom_site_aniso_label +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_23 +_atom_site_aniso_U_13 +_atom_site_aniso_U_12 +Zn1 0.0565(6) 0.0589(7) 0.0581(7) 0.0074(5) 0.0048(5) 0.0007(5) +Zn2 0.0598(7) 0.0594(6) 0.0597(6) 0.0002(5) -0.0041(5) -0.0069(5) +Zn3 0.0653 0.0653 0.0604 0.0068 0.0093 -0.0098 +O1 0.062(3) 0.064(3) 0.050(3) -0.009(3) 0.008(3) -0.005(3) +N1 0.062(5) 0.069(5) 0.066(5) -0.008(4) 0.011(4) -0.016(4) +C1 0.095(8) 0.089(8) 0.095(8) -0.006(7) 0.038(7) -0.028(7) +C2 0.085(8) 0.113(11) 0.107(9) -0.017(8) 0.049(7) -0.016(7) +C3 0.090(8) 0.113(11) 0.084(8) -0.013(7) 0.027(6) -0.006(7) +C4 0.089(7) 0.083(7) 0.065(6) -0.014(5) 0.010(5) -0.014(6) +C5 0.069(5) 0.055(5) 0.047(4) -0.002(4) 0.005(4) 0.002(4) +C6 0.065(7) 0.071(8) 0.037(6) 0.000 0.000 -0.016(6) +O2 0.061(3) 0.066(4) 0.051(3) 0.005(3) -0.003(3) -0.009(3) +N2 0.076 0.062 0.066 0.012 0 -0.005 +C7 0.101 0.112 0.088 0.033 -0.012 -0.017 +C8 0.115 0.103 0.162 0.072 0.014 0.005 +C9 0.113 0.121 0.114 0.067 -0.012 -0.006 +C10 0.082 0.07 0.102 0.018 -0.004 -0.005 +C11 0.069 0.053 0.058 -0.003 0.003 -0.002 +C12 0.071(8) 0.056(7) 0.052(7) 0.000 0.000 -0.008(6) +O3 0.127(7) 0.064(4) 0.067(4) -0.005(4) -0.002(4) 0.012(4) +O4 0.063(4) 0.101(6) 0.060(4) -0.013(4) -0.003(3) -0.010(4) +C13 0.065(6) 0.064(6) 0.069(6) -0.008(5) -0.001(5) -0.002(4) +C14 0.120(12) 0.147(15) 0.125(12) -0.014(11) 0.001(10) -0.065(11) +O5 0.072(5) 0.096(6) 0.104(6) 0.017(5) -0.004(4) -0.009(4) +O6 0.062(4) 0.113(7) 0.090(5) 0.029(5) -0.005(4) -0.009(4) +C15 0.063(6) 0.079(7) 0.082(7) 0.009(6) -0.005(5) 0.001(5) +C16 0.072(8) 0.145(15) 0.143(13) 0.035(11) -0.023(8) -0.016(8) +O7 0.081(5) 0.098(6) 0.117(6) -0.031(5) 0.014(5) -0.008(4) +O8 0.086(5) 0.081(5) 0.121(7) -0.017(5) 0.032(5) -0.007(4) +C17 0.069(7) 0.070(7) 0.101(8) -0.017(6) 0.012(6) 0.005(5) +C18 0.135(14) 0.065(8) 0.334(33) -0.079(14) 0.061(17) -0.010(9) +O9 0.101(6) 0.060(4) 0.086(5) 0.001(4) -0.039(4) 0.004(4) +O10 0.098(5) 0.085(5) 0.084(5) 0.014(4) -0.028(4) 0.011(4) +C19 0.080(7) 0.105(10) 0.064(6) 0.007(6) -0.022(5) 0.007(6) +C20 0.136(11) 0.080(8) 0.122(11) 0.018(8) -0.073(10) -0.024(8) +O1M 0.062 0.064 0.05 0.009 -0.008 -0.005 +C5M 0.069 0.055 0.047 0.002 -0.005 0.002 +N1M 0.062 0.069 0.066 0.008 -0.011 -0.016 +C1M 0.095 0.089 0.095 0.006 -0.038 -0.028 +C2M 0.085 0.113 0.107 0.017 -0.049 -0.016 +C3M 0.09 0.113 0.084 0.013 -0.027 -0.006 +C4M 0.089 0.083 0.065 0.014 -0.01 -0.014 +O2M 0.061 0.066 0.051 -0.005 0.003 -0.009 +C11M 0.069(5) 0.053(5) 0.058(5) 0.003(4) -0.003(4) -0.002(4) +N2M 0.076(5) 0.062(5) 0.066(5) -0.012(4) 0.000(4) -0.005(4) +C7M 0.101(10) 0.112(10) 0.088(8) -0.033(8) 0.012(7) -0.017(8) +C8M 0.115(11) 0.103(11) 0.162(15) -0.072(11) -0.014(11) 0.005(9) +C9M 0.113(11) 0.121(12) 0.114(10) -0.067(10) 0.012(8) -0.006(9) +C10M 0.082(7) 0.070(7) 0.102(9) -0.018(6) 0.004(6) -0.005(5) +Zn1M 0.0565 0.0589 0.0581 -0.0074 -0.0048 0.0007 +Zn2M 0.0598 0.0594 0.0597 -0.0002 0.0041 -0.0069 +Zn3M 0.0653(7) 0.0653(8) 0.0604(7) -0.0068(6) -0.0093(6) -0.0098(5) +O3M 0.127 0.064 0.067 0.005 0.002 0.012 +O4M 0.063 0.101 0.06 0.013 0.003 -0.01 +C13M 0.065 0.064 0.069 0.008 0.001 -0.002 +C14M 0.12 0.147 0.125 0.014 -0.001 -0.065 +O9K 0.101 0.06 0.086 0.001 0.039 -0.004 +O10K 0.098 0.085 0.084 0.014 0.028 -0.011 +C19K 0.08 0.105 0.064 0.007 0.022 -0.007 +C20K 0.136 0.08 0.122 0.018 0.073 0.024 +O5M 0.072 0.096 0.104 -0.017 0.004 -0.009 +O6M 0.062 0.113 0.09 -0.029 0.005 -0.009 +C15M 0.063 0.079 0.082 -0.009 0.005 0.001 +C16M 0.072 0.145 0.143 -0.035 0.023 -0.016 +O7M 0.081 0.098 0.117 0.031 -0.014 -0.008 +O8M 0.086 0.081 0.121 0.017 -0.032 -0.007 +C17M 0.069 0.07 0.101 0.017 -0.012 0.005 +C18M 0.135 0.065 0.334 0.079 -0.061 -0.01 +Zn3O 0.0653 0.0653 0.0604 0.0068 -0.0093 0.0098 +O9M 0.101 0.06 0.086 -0.001 0.039 0.004 +O10J 0.098 0.085 0.084 -0.014 -0.028 -0.011 +Zn2K 0.0598 0.0594 0.0597 0.0002 0.0041 0.0069 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Zn1 O1 1_555 1_555 +Zn2 O1 1_555 1_555 +Zn3 O2 1_555 1_555 +O1 C6 1_555 1_555 +N1 Zn2 1_555 1_555 +C1 N1 1_555 1_555 +H1 C1 1_555 1_555 +C2 C1 1_555 1_555 +H2 C2 1_555 1_555 +C3 C2 1_555 1_555 +H3 C3 1_555 1_555 +C4 C3 1_555 1_555 +H4 C4 1_555 1_555 +C5 N1 1_555 1_555 +C6 C5 1_555 1_555 +O2 Zn1 1_555 1_555 +N2 Zn3 1_555 1_555 +C7 N2 1_555 1_555 +H5 C7 1_555 1_555 +C8 C7 1_555 1_555 +H6 C8 1_555 1_555 +C9 C8 1_555 1_555 +H7 C9 1_555 1_555 +C10 C9 1_555 1_555 +H8 C10 1_555 1_555 +C11 N2 1_555 1_555 +C12 O2 1_555 1_555 +O3 C13 1_555 1_555 +O4 Zn2 1_555 1_555 +C13 O4 1_555 1_555 +C14 C13 1_555 1_555 +H9 C14 1_555 1_555 +H10 C14 1_555 1_555 +H11 C14 1_555 1_555 +O5 Zn3 1_555 1_555 +O6 Zn1 1_555 1_555 +C15 O5 1_555 1_555 +C16 C15 1_555 1_555 +H12 C16 1_555 1_555 +H13 C16 1_555 1_555 +H14 C16 1_555 1_555 +O7 Zn2 1_555 1_555 +O8 Zn1 1_555 1_555 +C17 O7 1_555 1_555 +C18 C17 1_555 1_555 +H15 C18 1_555 1_555 +H16 C18 1_555 1_555 +H17 C18 1_555 1_555 +O9 Zn2 1_555 1_555 +O10 C19 1_555 1_555 +C19 O9 1_555 1_555 +C20 C19 1_555 1_555 +H18 C20 1_555 1_555 +H19 C20 1_555 1_555 +H20 C20 1_555 1_555 +O1M C6 1_555 1_555 +C5M C6 1_555 1_555 +N1M C5M 1_555 1_555 +C1M N1M 1_555 1_555 +H1M C1M 1_555 1_555 +C2M C1M 1_555 1_555 +H2M C2M 1_555 1_555 +C3M C2M 1_555 1_555 +H3M C3M 1_555 1_555 +C4M C5M 1_555 1_555 +H4M C4M 1_555 1_555 +O2M C12 1_555 1_555 +C11M C12 1_555 1_555 +N2M C11M 1_555 1_555 +C7M N2M 1_555 1_555 +H5M C7M 1_555 1_555 +C8M C7M 1_555 1_555 +H6M C8M 1_555 1_555 +C9M C8M 1_555 1_555 +H7M C9M 1_555 1_555 +C10M C11M 1_555 1_555 +H8M C10M 1_555 1_555 +Zn1M O1M 1_555 1_555 +Zn2M O1M 1_555 1_555 +Zn3M O3 1_555 1_555 +O3M Zn3 1_555 1_555 +O4M Zn2M 1_555 1_555 +C13M O3M 1_555 1_555 +C14M C13M 1_555 1_555 +H9M C14M 1_555 1_555 +H10M C14M 1_555 1_555 +H11M C14M 1_555 1_555 +O9K C19K 1_555 1_555 +O10K Zn3 1_555 1_555 +C19K O10K 1_555 1_555 +C20K C19K 1_555 1_555 +H18K C20K 1_555 1_555 +H19K C20K 1_555 1_555 +H20K C20K 1_555 1_555 +O5M Zn3M 1_555 1_555 +O6M Zn1M 1_555 1_555 +C15M O5M 1_555 1_555 +C16M C15M 1_555 1_555 +H12M C16M 1_555 1_555 +H13M C16M 1_555 1_555 +H14M C16M 1_555 1_555 +O7M Zn2M 1_555 1_555 +O8M Zn1M 1_555 1_555 +C17M O7M 1_555 1_555 +C18M C17M 1_555 1_555 +H15M C18M 1_555 1_555 +H16M C18M 1_555 1_555 +H17M C18M 1_555 1_555 +Zn3O O10 1_555 1_555 +O9M Zn2M 1_555 1_555 +O10J Zn3M 1_555 1_555 +Zn2K O9K 1_555 1_555 +C4 C5 1_555 1_555 +C10 C11 1_555 1_555 +C11 C12 1_555 1_555 +O6 C15 1_555 1_555 +O8 C17 1_555 1_555 +N1M Zn2M 1_555 1_555 +C3M C4M 1_555 1_555 +O2M Zn1M 1_555 1_555 +O2M Zn3M 1_555 1_555 +N2M Zn3M 1_555 1_555 +C9M C10M 1_555 1_555 +O4M C13M 1_555 1_555 +O6M C15M 1_555 1_555 +O8M C17M 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/FSR/ACODED.cif b/notebooks/CoRE-MOF/structures/CR/FSR/ACODED.cif new file mode 100644 index 0000000..0563256 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/FSR/ACODED.cif @@ -0,0 +1,203 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ACODED +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_H-M 'P b c n' +_symmetry_Int_Tables_number 60 +_space_group_name_Hall '-P 2n 2ab' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 1/2-x,1/2-y,1/2+z +3 -x,y,1/2-z +4 1/2+x,1/2-y,-z +5 -x,-y,-z +6 1/2+x,1/2+y,1/2-z +7 x,-y,1/2+z +8 1/2-x,1/2+y,z +_cell_length_a 16.0811(4) +_cell_length_b 24.0918(6) +_cell_length_c 14.2992(4) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 5539.83 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +_atom_site_thermal_displace_type +Cu1 Cu 0.439732(16) 0.647317(10) 0.811672(18) 0.0201 Uani +O1 O 0.33839(10) 0.64613(6) 0.90240(11) 0.0266 Uani +O2 O 0.04119(19) 0.47765(16) 0.6016(2) 0.0937 Uani +O3 O 0.0520(2) 0.56142(19) 0.5366(2) 0.1140 Uani +H1 H 0.0100 0.5525 0.5052 0.1710 Uiso +O4 O 0.11259(10) 0.80333(7) 1.21961(11) 0.0287 Uani +O5 O 0.40110(10) 0.41774(6) 1.23962(10) 0.0252 Uani +O6 O 0.48386(9) 0.40017(6) 1.11631(10) 0.0242 Uani +O7 O -0.00415(10) 0.78739(6) 1.13560(12) 0.0289 Uani +P1 P 0.26673(4) 0.61111(2) 0.93235(4) 0.0219 Uani +C1 C 0.20525(15) 0.58670(11) 0.83593(16) 0.0303 Uani +C2 C 0.16329(18) 0.53591(14) 0.8382(2) 0.0454 Uani +H2 H 0.1662 0.5134 0.8927 0.0550 Uiso +C3 C 0.11764(19) 0.51799(17) 0.7620(2) 0.0584 Uani +H3 H 0.0901 0.4831 0.7643 0.0700 Uiso +C4 C 0.1119(2) 0.54969(18) 0.6845(3) 0.0610 Uani +C5 C 0.1513(3) 0.60032(19) 0.6803(2) 0.0719 Uani +H4 H 0.1453 0.6227 0.6260 0.0860 Uiso +C6 C 0.2006(2) 0.61954(13) 0.7560(2) 0.0504 Uani +H5 H 0.2296 0.6538 0.7521 0.0600 Uiso +C7 C 0.0636(2) 0.5268(2) 0.5987(3) 0.0667 Uani +C8 C 0.20144(15) 0.65309(9) 1.00549(15) 0.0244 Uani +C9 C 0.11737(16) 0.66080(11) 0.9893(2) 0.0380 Uani +H6 H 0.0892 0.6389 0.9440 0.0460 Uiso +C10 C 0.24129(17) 0.68393(12) 1.07426(19) 0.0405 Uani +H7 H 0.2986 0.6777 1.0867 0.0490 Uiso +C11 C 0.30171(13) 0.55160(9) 0.99746(15) 0.0220 Uani +C12 C 0.36260(14) 0.51868(10) 0.95587(15) 0.0262 Uani +H8 H 0.3781 0.5250 0.8926 0.0310 Uiso +C13 C 0.19841(16) 0.72345(11) 1.12450(19) 0.0386 Uani +H9 H 0.2260 0.7443 1.1716 0.0460 Uiso +C14 C 0.11491(14) 0.73264(9) 1.10620(16) 0.0263 Uani +C15 C 0.07424(16) 0.70114(12) 1.0401(2) 0.0404 Uani +H10 H 0.0166 0.7069 1.0289 0.0480 Uiso +C16 C 0.07074(14) 0.77801(10) 1.15794(17) 0.0266 Uani +C17 C 0.27693(15) 0.54098(10) 1.08920(16) 0.0291 Uani +H11 H 0.2339 0.5624 1.1169 0.0350 Uiso +C18 C 0.31540(15) 0.49883(10) 1.14009(16) 0.0298 Uani +H12 H 0.2986 0.4915 1.2026 0.0360 Uiso +C19 C 0.37842(14) 0.46742(9) 1.09936(15) 0.0237 Uani +C20 C 0.40062(14) 0.47672(9) 1.00655(15) 0.0264 Uani +H13 H 0.4419 0.4543 0.9779 0.0320 Uiso +C21 C 0.42439(13) 0.42516(9) 1.15632(15) 0.0222 Uani +Cu1A Cu 0.060268(16) 0.852683(10) 1.311672(18) 0.0201 Uani +Cu1F Cu 0.439732(16) 0.352683(10) 1.311672(18) 0.0201 Uani +Cu1D Cu 0.560268(16) 0.352683(10) 1.188328(18) 0.0201 Uani +Cu1C Cu -0.060268(16) 0.852683(10) 1.188328(18) 0.0201 Uani +O4A O 0.38741(10) 0.69667(7) 0.71961(11) 0.0287 Uani +O5F O 0.40110(10) 0.58226(6) 0.73962(10) 0.0252 Uani +O6D O 0.51614(9) 0.59983(6) 0.88369(10) 0.0242 Uani +O7C O 0.49585(10) 0.71261(6) 0.86440(12) 0.0289 Uani +loop_ +_atom_site_aniso_label +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_23 +_atom_site_aniso_U_13 +_atom_site_aniso_U_12 +Cu1 0.02024(16) 0.01668(15) 0.02328(16) -0.00010(9) -0.00086(10) -0.00036(9) +O1 0.0287(8) 0.0205(8) 0.0307(8) -0.0010(6) 0.0060(7) 0.0016(6) +O2 0.080(2) 0.111(3) 0.090(2) -0.044(2) -0.0264(17) -0.0082(19) +O3 0.093(2) 0.184(4) 0.065(2) -0.030(2) -0.0367(17) 0.029(2) +O4 0.0287(8) 0.0261(8) 0.0313(8) -0.0092(7) 0.0027(7) -0.0009(7) +O5 0.0292(8) 0.0234(8) 0.0229(7) 0.0029(6) 0.0009(6) 0.0044(7) +O6 0.0244(8) 0.0238(7) 0.0245(7) 0.0004(6) 0.0010(6) 0.0042(6) +O7 0.0234(8) 0.0237(8) 0.0397(9) -0.0071(7) 0.0031(7) 0.0018(7) +P1 0.0232(3) 0.0204(3) 0.0221(3) -0.0017(2) 0.0009(2) 0.0044(2) +C1 0.0260(12) 0.0374(13) 0.0275(11) -0.0093(10) -0.0041(9) 0.0098(10) +C2 0.0352(15) 0.0577(18) 0.0433(15) -0.0160(14) 0.0004(12) -0.0068(13) +C3 0.0366(16) 0.085(3) 0.0536(19) -0.0282(18) -0.0052(14) -0.0062(16) +C4 0.0381(17) 0.085(3) 0.060(2) -0.0335(19) -0.0109(15) 0.0105(17) +C5 0.090(3) 0.093(3) 0.0326(16) -0.0018(17) -0.0190(17) 0.039(3) +C6 0.062(2) 0.0510(17) 0.0382(15) 0.0008(13) -0.0113(14) 0.0124(15) +C7 0.054(2) 0.078(3) 0.068(2) 0.001(2) -0.0065(18) 0.019(2) +C8 0.0284(11) 0.0198(10) 0.0249(10) -0.0012(8) 0.0038(9) 0.0043(9) +C9 0.0273(12) 0.0355(13) 0.0511(16) -0.0206(12) -0.0015(11) 0.0028(11) +C10 0.0309(13) 0.0475(16) 0.0432(14) -0.0208(12) -0.0059(11) 0.0123(12) +C11 0.0241(10) 0.0199(10) 0.0221(10) 0.0005(8) -0.0013(8) -0.0003(8) +C12 0.0288(12) 0.0279(11) 0.0218(10) 0.0000(9) 0.0033(9) 0.0046(9) +C13 0.0308(13) 0.0424(15) 0.0426(14) -0.0200(12) -0.0067(11) 0.0091(11) +C14 0.0259(11) 0.0252(11) 0.0278(11) -0.0032(9) 0.0019(9) 0.0043(9) +C15 0.0247(12) 0.0430(15) 0.0534(16) -0.0230(13) 0.0011(11) 0.0036(11) +C16 0.0280(12) 0.0219(11) 0.0299(11) -0.0024(9) 0.0031(9) -0.0010(9) +C17 0.0289(12) 0.0288(12) 0.0296(11) 0.0024(9) 0.0081(9) 0.0091(10) +C18 0.0326(12) 0.0319(12) 0.0249(11) 0.0036(9) 0.0063(9) 0.0076(10) +C19 0.0257(11) 0.0205(10) 0.0249(10) -0.0013(8) -0.0012(8) 0.0019(9) +C20 0.0262(11) 0.0268(11) 0.0262(11) -0.0002(9) 0.0028(9) 0.0054(9) +C21 0.0237(11) 0.0202(10) 0.0228(10) 0.0001(8) -0.0007(8) 0.0002(8) +Cu1A 0.02024 0.01668 0.02328 0.0001 0.00086 -0.00036 +Cu1F 0.02024 0.01668 0.02328 0.0001 -0.00086 0.00036 +Cu1D 0.02024 0.01668 0.02328 -0.0001 -0.00086 -0.00036 +Cu1C 0.02024 0.01668 0.02328 -0.0001 0.00086 0.00036 +O4A 0.0287 0.0261 0.0313 0.0092 -0.0027 -0.0009 +O5F 0.0292 0.0234 0.0229 -0.0029 0.0009 -0.0044 +O6D 0.0244 0.0238 0.0245 0.0004 0.001 0.0042 +O7C 0.0234 0.0237 0.0397 -0.0071 -0.0031 -0.0018 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Cu1 O1 1_555 1_555 +O1 P1 1_555 1_555 +O2 C7 1_555 1_555 +O3 H1 1_555 1_555 +O4 C16 1_555 1_555 +O5 C21 1_555 1_555 +O6 C21 1_555 1_555 +O7 C16 1_555 1_555 +P1 C1 1_555 1_555 +C1 C2 1_555 1_555 +C2 H2 1_555 1_555 +C3 C2 1_555 1_555 +H3 C3 1_555 1_555 +C4 C3 1_555 1_555 +C5 C4 1_555 1_555 +H4 C5 1_555 1_555 +C6 C1 1_555 1_555 +H5 C6 1_555 1_555 +C7 O3 1_555 1_555 +C8 P1 1_555 1_555 +C9 C8 1_555 1_555 +H6 C9 1_555 1_555 +C10 C8 1_555 1_555 +H7 C10 1_555 1_555 +C11 P1 1_555 1_555 +C12 C11 1_555 1_555 +H8 C12 1_555 1_555 +C13 C10 1_555 1_555 +H9 C13 1_555 1_555 +C14 C13 1_555 1_555 +C15 C9 1_555 1_555 +H10 C15 1_555 1_555 +C16 C14 1_555 1_555 +C17 C11 1_555 1_555 +H11 C17 1_555 1_555 +C18 C17 1_555 1_555 +H12 C18 1_555 1_555 +C19 C18 1_555 1_555 +C20 C12 1_555 1_555 +H13 C20 1_555 1_555 +C21 C19 1_555 1_555 +Cu1A O4 1_555 1_555 +Cu1F O5 1_555 1_555 +Cu1D O6 1_555 1_555 +Cu1C O7 1_555 1_555 +O4A Cu1 1_555 1_555 +O5F Cu1 1_555 1_555 +O6D Cu1 1_555 1_555 +O7C Cu1 1_555 1_555 +C4 C7 1_555 1_555 +C5 C6 1_555 1_555 +C14 C15 1_555 1_555 +C19 C20 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/FSR/ACODIH.cif b/notebooks/CoRE-MOF/structures/CR/FSR/ACODIH.cif new file mode 100644 index 0000000..4a08b80 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/FSR/ACODIH.cif @@ -0,0 +1,939 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ACODIH +_symmetry_cell_setting rhombohedral +_symmetry_space_group_name_H-M 'R -3' +_symmetry_Int_Tables_number 148 +_space_group_name_Hall '-R 3' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -y,x-y,z +3 -x+y,-x,z +4 2/3+x,1/3+y,1/3+z +5 2/3-y,1/3+x-y,1/3+z +6 2/3-x+y,1/3-x,1/3+z +7 1/3+x,2/3+y,2/3+z +8 1/3-y,2/3+x-y,2/3+z +9 1/3-x+y,2/3-x,2/3+z +10 -x,-y,-z +11 y,-x+y,-z +12 x-y,x,-z +13 1/3-x,2/3-y,2/3-z +14 1/3+y,2/3-x+y,2/3-z +15 1/3+x-y,2/3+x,2/3-z +16 2/3-x,1/3-y,1/3-z +17 2/3+y,1/3-x+y,1/3-z +18 2/3+x-y,1/3+x,1/3-z +_cell_length_a 34.340(3) +_cell_length_b 34.340(3) +_cell_length_c 19.451(2) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 19864.3 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Zn1 Zn 0.72831(2) 0.12767(2) 0.66024(3) +Zn2 Zn 0.51432(2) 0.00311(2) 1.07536(4) +Zn3 Zn 0.71566(4) 0.32589(4) 1.29541(6) +P1 P 0.62982(5) 0.07544(5) 1.07749(7) +P2 P 0.6667 0.3333 0.54562(16) +O1 O 0.58109(13) 0.04686(12) 1.06049(19) +O2 O 0.7001(2) 0.2694(2) 1.2501(3) +O3 O 0.6667 0.3333 1.3333 +O4 O 0.7089(3) -0.0563(3) 1.1886(4) +O5 O 0.77474(15) 0.14200(16) 0.8118(2) +O6 O 0.70979(15) 0.11597(15) 0.7570(2) +O7 O 0.5004(3) 0.0306(3) 1.1561(4) +O8 O 0.7054(2) -0.0299(2) 1.2848(3) +O9 O 0.70923(15) 0.16911(15) 0.6273(2) +O10 O 0.76614(16) 0.22583(15) 0.6871(2) +O11 O 0.6667 0.3333 0.4648(4) +O12 O 0.79419(12) 0.16592(13) 0.66208(18) +H1 H 0.7985 0.1962 0.6739 +C1 C 0.63977(19) 0.1243(2) 1.1242(3) +C2 C 0.6037(3) 0.1259(3) 1.1559(4) +H2 H 0.5739 0.1016 1.1504 +C3 C 0.6113(3) 0.1618(3) 1.1940(5) +H3 H 0.5868 0.1618 1.2167 +C4 C 0.6533(3) 0.1978(3) 1.2006(4) +C5 C 0.6881(3) 0.1981(3) 1.1688(4) +H4 H 0.7169 0.2242 1.1718 +C6 C 0.6835(3) 0.1612(2) 1.1314(4) +H5 H 0.7088 0.1612 1.1118 +C7 C 0.6569(4) 0.2366(4) 1.2403(6) +O13 O 0.6181(2) 0.2387(2) 1.2494(3) +C8 C 0.65196(19) 0.04696(19) 1.1274(3) +C9 C 0.6541(3) 0.0117(3) 1.0966(5) +H6 H 0.6433 0.0040 1.0508 +C10 C 0.6699(3) -0.0116(3) 1.1260(6) +H7 H 0.6728 -0.0336 1.1007 +C11 C 0.6818(2) -0.0043(2) 1.1907(5) +C12 C 0.6813(3) 0.0309(3) 1.2278(4) +H8 H 0.6911 0.0370 1.2743 +C13 C 0.6653(2) 0.0569(3) 1.1926(3) +H9 H 0.6643 0.0809 1.2153 +C14 C 0.7004(3) -0.0313(3) 1.2283(7) +C15 C 0.66267(18) 0.0931(2) 0.9993(3) +C16 C 0.6400(2) 0.0913(2) 0.9395(3) +H10 H 0.6090 0.0825 0.9407 +C17 C 0.7082(2) 0.1068(2) 0.9976(3) +H11 H 0.7235 0.1087 1.0392 +C18 C 0.6635(2) 0.1027(2) 0.8776(3) +H12 H 0.6486 0.1018 0.8360 +C19 C 0.7087(2) 0.1152(2) 0.8767(3) +C20 C 0.7315(2) 0.1179(2) 0.9362(3) +H13 H 0.7626 0.1271 0.9351 +C21 C 0.7338(2) 0.1256(3) 0.8091(3) +C22 C 0.6866(2) 0.2985(2) 0.5801(3) +C23 C 0.6675(3) 0.2544(2) 0.5540(4) +H14 H 0.6452 0.2446 0.5191 +C24 C 0.6811(2) 0.2252(2) 0.5787(4) +H15 H 0.6671 0.1950 0.5627 +C25 C 0.7154(2) 0.2405(2) 0.6270(3) +C26 C 0.7335(2) 0.2825(2) 0.6537(3) +H16 H 0.7558 0.2922 0.6885 +C27 C 0.7188(2) 0.3114(2) 0.6294(4) +H17 H 0.7318 0.3409 0.6478 +C28 C 0.7315(2) 0.2100(2) 0.6495(3) +Zn1D Zn 0.53900(2) -0.06603(3) -0.00643(3) +Zn1H Zn 0.73269(3) -0.06164(2) 1.32691(3) +Zn1A Zn 0.87233(2) 0.60064(3) 0.66024(3) +Zn1B Zn 0.39936(3) 0.27169(2) 0.66024(3) +Zn1D_2 Zn 0.53900(2) -0.06603(3) 0.99357(3) +Zn1_2 Zn 0.72831(2) 0.12767(2) 1.66024(3) +Zn1M Zn 0.46100(2) 0.06603(3) 1.00643(3) +Zn1F Zn 1.06164(2) 0.79434(2) 1.32691(3) +Zn1H_2 Zn 0.73269(3) -0.06164(2) -0.67309(3) +Zn1E Zn 0.06603(3) -0.39498(2) -0.00643(3) +Zn1C Zn 0.39498(2) -0.53900(2) -0.00643(3) +Zn1D_3 Zn 0.53900(2) -0.06603(3) 1.99357(3) +Zn2D Zn 0.66356(2) -0.15546(3) 0.40869(4) +Zn2H Zn 0.82212(3) 0.15235(2) 0.74203(4) +Zn2_2 Zn 0.51432(2) 0.00311(2) 0.07536(4) +Zn2N Zn 0.84454(3) 0.18099(2) 0.59131(4) +Zn2D_2 Zn 0.66356(2) -0.15546(3) 1.40869(4) +Zn2I Zn 0.48568(2) -0.00311(2) 0.92464(4) +Zn2A Zn 0.99689(2) 0.51121(3) 1.07536(4) +Zn2F Zn 0.84765(2) 0.66978(2) 0.74203(4) +Zn2H_2 Zn 0.82212(3) 0.15235(2) -0.25797(4) +Zn2D_3 Zn 0.66356(2) -0.15546(3) -0.59131(4) +Zn2I_2 Zn 0.48568(2) -0.00311(2) -0.07536(4) +Zn2H_3 Zn 0.82212(3) 0.15235(2) 1.74203(4) +Zn2P Zn 0.66978(2) -0.17788(3) 1.25797(4) +Zn2L Zn 0.81901(2) 0.66356(2) 0.59131(4) +Zn3D Zn 0.34078(4) -0.27690(6) 0.62874(6) +Zn3B Zn 0.61023(6) 0.28434(4) 1.29541(6) +Zn3C Zn 0.38233(4) -0.34078(4) 0.62874(6) +Zn3D_2 Zn 0.34078(4) -0.27690(6) 1.62874(6) +Zn3A Zn 0.67411(4) 0.38977(6) 1.29541(6) +Zn3L Zn 0.61767(4) 0.34078(4) 1.37126(6) +Zn3N Zn 0.72310(6) 0.38233(4) 1.37126(6) +Zn3M Zn 0.65922(4) 0.27690(6) 1.37126(6) +Zn3C_2 Zn 0.38233(4) -0.34078(4) 1.62874(6) +Zn3H Zn 0.94356(6) -0.04899(4) -0.03792(6) +Zn3G Zn 1.00744(4) 0.05644(6) -0.03792(6) +Zn3H_2 Zn 0.94356(6) -0.04899(4) 1.96208(6) +Zn3G_2 Zn 1.00744(4) 0.05644(6) 1.96208(6) +P1D P 0.59123(5) -0.11229(7) 0.41082(7) +P1D_2 P 0.59123(5) -0.11229(7) 1.41082(7) +P1A P 0.92456(5) 0.55438(7) 1.07749(7) +P1H P 0.77895(7) 0.03685(5) -0.25584(7) +P1H_2 P 0.77895(7) 0.03685(5) 1.74416(7) +P2D P 0.3334 -0.3333 -0.12105(16) +O1D O 0.61981(12) -0.13244(18) 0.39382(19) +O1D_2 O 0.61981(12) -0.13244(18) 1.39382(19) +O1A O 0.95314(12) 0.53423(18) 1.06049(19) +O1H O 0.79910(18) 0.08558(13) -0.27284(19) +O1H_2 O 0.79910(18) 0.08558(13) 1.72716(19) +O1H_3 O 0.79910(18) 0.08558(13) 0.72716(19) +O1_2 O 0.58109(13) 0.04686(12) 0.06049(19) +O1N O 0.86756(18) 0.24776(13) 0.60618(19) +O2D O 0.3973(2) -0.2360(3) 0.5834(3) +O2D_2 O 0.3973(2) -0.2360(3) 1.5834(3) +O2A O 0.7306(2) 0.4307(3) 1.2501(3) +O2H O 0.9026(3) -0.0334(2) -0.0832(3) +O2H_2 O 0.9026(3) -0.0334(2) 1.9168(3) 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0.8031(4) 0.1671(3) 0.5106(4) +O7D_2 O 0.6361(3) -0.1969(4) 1.4894(4) +O8D O 0.6966(2) 0.0686(3) 0.6181(3) +O8D_2 O 0.6966(2) 0.0686(3) 1.6181(3) +O8A O 1.0299(2) 0.7353(3) 1.2848(3) +O8H O 0.5980(3) -0.0387(2) -0.0485(3) +O8H_2 O 0.5980(3) -0.0387(2) 1.9515(3) +O8E O 0.9314(3) 0.6279(2) 0.6181(3) +O8C O 0.3721(2) 0.3034(2) 0.6181(3) +O8H_3 O 0.5980(3) -0.0387(2) 0.9515(3) +O9A O 0.83089(15) 0.54012(21) 0.6273(2) +O9B O 0.45988(21) 0.29077(15) 0.6273(2) +O9D O 0.49756(15) -0.12655(21) -0.0394(2) +O9E O 0.12655(21) -0.37590(15) -0.0394(2) +O9C O 0.37590(15) -0.49756(15) -0.0394(2) +O9H O 0.79321(21) -0.04256(15) 1.2940(2) +O9D_2 O 0.49756(15) -0.12655(21) 0.9606(2) +O10A O 0.77417(15) 0.54031(22) 0.6871(2) +O10B O 0.45969(22) 0.23386(16) 0.6871(2) +O10D O 0.44084(15) -0.12636(22) 0.0204(2) +O10E O 0.12636(22) -0.43281(16) 0.0204(2) +O10C O 0.43281(16) -0.44084(15) 0.0204(2) +O11D O 0.3334 -0.3333 -0.2019(4) +O12M O 0.49925(13) 0.03840(18) 1.00459(18) +O12D O 0.50075(13) -0.03840(18) 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0.5408(3) -0.1889(4) 1.4892(4) +C2A C 0.8741(3) 0.4778(4) 1.1559(4) +C2H C 0.8555(4) 0.0630(3) -0.1774(4) +C2H_2 C 0.8555(4) 0.0630(3) 1.8226(4) +H2D H 0.5651 -0.1944 0.4837 +H2D_2 H 0.5651 -0.1944 1.4837 +H2A H 0.8984 0.4723 1.1504 +H2H H 0.8610 0.0928 -0.1829 +H2H_2 H 0.8610 0.0928 1.8171 +C3D C 0.5049(3) -0.2172(4) 0.5273(5) +C3D_2 C 0.5049(3) -0.2172(4) 1.5273(5) +C3A C 0.8382(3) 0.4495(4) 1.1940(5) +C3H C 0.8838(4) 0.0554(3) -0.1393(5) +C3H_2 C 0.8838(4) 0.0554(3) 1.8607(5) +H3D H 0.5049 -0.2417 0.5500 +H3D_2 H 0.5049 -0.2417 1.5500 +H3A H 0.8382 0.4250 1.2167 +H3H H 0.9083 0.0799 -0.1166 +H3H_2 H 0.9083 0.0799 1.8834 +C4D C 0.4689(3) -0.2112(4) 0.5339(4) +C4D_2 C 0.4689(3) -0.2112(4) 1.5339(4) +C4A C 0.8022(3) 0.4555(4) 1.2006(4) +C4H C 0.8778(4) 0.0134(3) -0.1327(4) +C4H_2 C 0.8778(4) 0.0134(3) 1.8673(4) +C5D C 0.4686(3) -0.1767(4) 0.5021(4) +C5D_2 C 0.4686(3) -0.1767(4) 1.5021(4) +C5A C 0.8019(3) 0.4900(4) 1.1688(4) +C5H C 0.8433(4) -0.0214(3) -0.1645(4) +C5H_2 C 0.8433(4) 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1.0043(2) 0.6861(3) 1.1907(5) +C11H C 0.6472(3) -0.0151(2) -0.1426(5) +C11H_2 C 0.6472(3) -0.0151(2) 1.8574(5) +C12D C 0.6358(3) -0.0163(4) 0.5611(4) +C12D_2 C 0.6358(3) -0.0163(4) 1.5611(4) +C12A C 0.9691(3) 0.6504(4) 1.2278(4) +C12H C 0.6829(4) -0.0146(3) -0.1055(4) +C12H_2 C 0.6829(4) -0.0146(3) 1.8945(4) +H8D H 0.6297 -0.0126 0.6076 +H8D_2 H 0.6297 -0.0126 1.6076 +H8A H 0.9630 0.6541 1.2743 +H8H H 0.6792 -0.0244 -0.0590 +H8H_2 H 0.6792 -0.0244 1.9410 +C13D C 0.6098(3) -0.0583(4) 0.5259(3) +C13D_2 C 0.6098(3) -0.0583(4) 1.5259(3) +C13A C 0.9431(3) 0.6084(4) 1.1926(3) +C13H C 0.7249(4) 0.0014(2) -0.1407(3) +C13H_2 C 0.7249(4) 0.0014(2) 1.8593(3) +H9D H 0.5858 -0.0833 0.5486 +H9D_2 H 0.5858 -0.0833 1.5486 +H9A H 0.9191 0.5834 1.2153 +H9H H 0.7499 0.0024 -0.1180 +H9H_2 H 0.7499 0.0024 1.8820 +C14D C 0.6980(3) 0.0650(4) 0.5616(7) +C14D_2 C 0.6980(3) 0.0650(4) 1.5616(7) +C14A C 1.0313(3) 0.7317(4) 1.2283(7) +C14H C 0.6016(4) -0.0337(3) -0.1050(7) +C14H_2 C 0.6016(4) -0.0337(3) 1.8950(7) 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0.8973(2) 0.5608(3) 0.8776(3) +C18H C 0.7725(3) 0.0032(2) -0.4557(3) +C18H_2 C 0.7725(3) 0.0032(2) 1.5443(3) +H12D H 0.5649 -0.1199 0.1693 +H12D_2 H 0.5649 -0.1199 1.1693 +H12A H 0.8982 0.5468 0.8360 +H12H H 0.7865 0.0181 -0.4973 +H12H_2 H 0.7865 0.0181 1.5027 +C19D C 0.5515(2) -0.0732(3) 0.2100(3) +C19D_2 C 0.5515(2) -0.0732(3) 1.2100(3) +C19A C 0.8848(2) 0.5935(3) 0.8767(3) +C19H C 0.7398(3) -0.0420(2) -0.4566(3) +C19H_2 C 0.7398(3) -0.0420(2) 1.5434(3) +C20D C 0.5488(2) -0.0531(3) 0.2695(3) +C20D_2 C 0.5488(2) -0.0531(3) 1.2695(3) +C20A C 0.8821(2) 0.6136(3) 0.9362(3) +C20H C 0.7197(3) -0.0648(2) -0.3971(3) +C20H_2 C 0.7197(3) -0.0648(2) 1.6029(3) +H13D H 0.5396 -0.0312 0.2684 +H13D_2 H 0.5396 -0.0312 1.2684 +H13A H 0.8729 0.6355 0.9351 +H13H H 0.6978 -0.0959 -0.3982 +H13H_2 H 0.6978 -0.0959 1.6018 +C21D C 0.5411(3) -0.0585(4) 0.1424(3) +C21D_2 C 0.5411(3) -0.0585(4) 1.1424(3) +C21A C 0.8744(3) 0.6082(4) 0.8091(3) +C21H C 0.7251(4) -0.0671(2) -0.5242(3) +C21H_2 C 0.7251(4) -0.0671(2) 1.4758(3) +C22A C 0.7015(2) 0.3881(3) 0.5801(3) +C22B C 0.6119(3) 0.3134(2) 0.5801(3) +C22D C 0.3682(2) -0.2786(3) -0.0866(3) +C22E C 0.2786(3) -0.3533(2) -0.0866(3) +C22C C 0.3533(2) -0.3682(2) -0.0866(3) +C23A C 0.7456(2) 0.4131(4) 0.5540(4) +C23B C 0.5869(4) 0.3325(3) 0.5540(4) +C23D C 0.4123(2) -0.2536(4) -0.1127(4) +C23E C 0.2536(4) -0.3342(3) -0.1127(4) +C23C C 0.3342(3) -0.4123(2) -0.1127(4) +H14A H 0.7554 0.4006 0.5191 +H14B H 0.5994 0.3548 0.5191 +H14D H 0.4221 -0.2661 -0.1476 +H14E H 0.2661 -0.3119 -0.1476 +H14C H 0.3119 -0.4221 -0.1476 +C24A C 0.7748(2) 0.4559(3) 0.5787(4) +C24B C 0.5441(3) 0.3189(2) 0.5787(4) +C24D C 0.4415(2) -0.2108(3) -0.0880(4) +C24E C 0.2108(3) -0.3478(2) -0.0880(4) +C24C C 0.3478(2) -0.4415(2) -0.0880(4) +H15A H 0.8050 0.4721 0.5627 +H15B H 0.5279 0.3329 0.5627 +H15D H 0.4717 -0.1946 -0.1040 +H15E H 0.1946 -0.3338 -0.1040 +H15C H 0.3338 -0.4717 -0.1040 +C25A C 0.7595(2) 0.4749(3) 0.6270(3) +C25B C 0.5251(3) 0.2846(2) 0.6270(3) +C25D C 0.4262(2) -0.1918(3) -0.0397(3) +C25E C 0.1918(3) -0.3821(2) -0.0397(3) +C25C C 0.3821(2) -0.4262(2) -0.0397(3) +C26A C 0.7175(2) 0.4510(3) 0.6537(3) +C26B C 0.5490(3) 0.2665(2) 0.6537(3) +C26D C 0.3842(2) -0.2157(3) -0.0130(3) +C26E C 0.2157(3) -0.4002(2) -0.0130(3) +C26C C 0.4002(2) -0.3842(2) -0.0130(3) +H16A H 0.7078 0.4636 0.6885 +H16B H 0.5364 0.2442 0.6885 +H16D H 0.3745 -0.2031 0.0218 +H16E H 0.2031 -0.4225 0.0218 +H16C H 0.4225 -0.3745 0.0218 +C27A C 0.6886(2) 0.4074(3) 0.6294(4) +C27B C 0.5926(3) 0.2812(2) 0.6294(4) +C27D C 0.3553(2) -0.2593(3) -0.0373(4) +C27E C 0.2593(3) -0.3855(2) -0.0373(4) +C27C C 0.3855(2) -0.3553(2) -0.0373(4) +H17A H 0.6591 0.3909 0.6478 +H17B H 0.6091 0.2682 0.6478 +H17D H 0.3258 -0.2758 -0.0189 +H17E H 0.2758 -0.3985 -0.0189 +H17C H 0.3985 -0.3258 -0.0189 +C28A C 0.7900(2) 0.5215(3) 0.6495(3) +C28B C 0.4785(3) 0.2685(2) 0.6495(3) +C28D C 0.4567(2) -0.1452(3) -0.0172(3) +C28E C 0.1452(3) -0.3982(2) -0.0172(3) +C28C C 0.3982(2) -0.4567(2) -0.0172(3) +O14? O 0.9221(3) 0.0239(3) 0.9683(5) +O15? O 0.8613(5) 0.2012(5) 0.8007(7) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Zn1 O6 1_555 1_555 +Zn2 O1 1_555 1_555 +Zn3 O2 1_555 1_555 +P1 O1 1_555 1_555 +P2 O11 1_555 1_555 +O2 C7 1_555 1_555 +O3 Zn3 1_555 1_555 +O4 C14 1_555 1_555 +O5 C21 1_555 1_555 +O6 C21 1_555 1_555 +O7 Zn2 1_555 1_555 +O8 C14 1_555 1_555 +O9 Zn1 1_555 1_555 +O10 C28 1_555 1_555 +O12 Zn1 1_555 1_555 +H1 O12 1_555 1_555 +C1 P1 1_555 1_555 +C2 C1 1_555 1_555 +H2 C2 1_555 1_555 +C3 C2 1_555 1_555 +H3 C3 1_555 1_555 +C4 C3 1_555 1_555 +C5 C4 1_555 1_555 +H4 C5 1_555 1_555 +C6 C1 1_555 1_555 +H5 C6 1_555 1_555 +C7 C4 1_555 1_555 +O13 C7 1_555 1_555 +C8 P1 1_555 1_555 +C9 C8 1_555 1_555 +H6 C9 1_555 1_555 +C10 C9 1_555 1_555 +H7 C10 1_555 1_555 +C11 C10 1_555 1_555 +C12 C11 1_555 1_555 +H8 C12 1_555 1_555 +C13 C8 1_555 1_555 +H9 C13 1_555 1_555 +C14 C11 1_555 1_555 +C15 P1 1_555 1_555 +C16 C15 1_555 1_555 +H10 C16 1_555 1_555 +C17 C15 1_555 1_555 +H11 C17 1_555 1_555 +C18 C16 1_555 1_555 +H12 C18 1_555 1_555 +C19 C18 1_555 1_555 +C20 C17 1_555 1_555 +H13 C20 1_555 1_555 +C21 C19 1_555 1_555 +C22 P2 1_555 1_555 +C23 C22 1_555 1_555 +H14 C23 1_555 1_555 +C24 C23 1_555 1_555 +H15 C24 1_555 1_555 +C25 C24 1_555 1_555 +C26 C25 1_555 1_555 +H16 C26 1_555 1_555 +C27 C22 1_555 1_555 +H17 C27 1_555 1_555 +C28 O9 1_555 1_555 +Zn1D O6D 1_555 1_555 +Zn1H O8 1_555 1_555 +Zn1A O6A 1_555 1_555 +Zn1B O6B 1_555 1_555 +Zn1D_2 O6D_2 1_555 1_555 +Zn1_2 O8D_2 1_555 1_555 +Zn1M O12M 1_555 1_555 +Zn1F O8A 1_555 1_555 +Zn1H_2 O6H 1_555 1_555 +Zn1E O9E 1_555 1_555 +Zn1C O9C 1_555 1_555 +Zn1D_3 O8H_2 1_555 1_555 +Zn2D O1D 1_555 1_555 +Zn2H O5 1_555 1_555 +Zn2_2 O1_2 1_555 1_555 +Zn2N O12 1_555 1_555 +Zn2D_2 O1D_2 1_555 1_555 +Zn2I O12M 1_555 1_555 +Zn2A O1A 1_555 1_555 +Zn2F O5A 1_555 1_555 +Zn2H_2 O1H 1_555 1_555 +Zn2D_3 O5H 1_555 1_555 +Zn2I_2 O12D_2 1_555 1_555 +Zn2H_3 O1H_2 1_555 1_555 +Zn2P O12H 1_555 1_555 +Zn2L O12A 1_555 1_555 +Zn3D O2D 1_555 1_555 +Zn3B O3 1_555 1_555 +Zn3C O2C 1_555 1_555 +Zn3D_2 O2D_2 1_555 1_555 +Zn3A O3 1_555 1_555 +Zn3L O3 1_555 1_555 +Zn3N O3 1_555 1_555 +Zn3M O3 1_555 1_555 +Zn3C_2 O3D_2 1_555 1_555 +Zn3H O2H 1_555 1_555 +Zn3G O13H 1_555 1_555 +Zn3H_2 O2H_2 1_555 1_555 +Zn3G_2 O13H_2 1_555 1_555 +P1D O1D 1_555 1_555 +P1D_2 O1D_2 1_555 1_555 +P1A O1A 1_555 1_555 +P1H O1H 1_555 1_555 +P1H_2 O1H_2 1_555 1_555 +P2D O11D 1_555 1_555 +O1H_3 Zn2H 1_555 1_555 +O1N Zn2N 1_555 1_555 +O2D C7D 1_555 1_555 +O2D_2 C7D_2 1_555 1_555 +O2A Zn3A 1_555 1_555 +O2H C7H 1_555 1_555 +O2H_2 C7H_2 1_555 1_555 +O2B Zn3B 1_555 1_555 +O3D Zn3D 1_555 1_555 +O3D_2 Zn3D_2 1_555 1_555 +O4D C14D 1_555 1_555 +O4D_2 C14D_2 1_555 1_555 +O4A C14A 1_555 1_555 +O4H C14H 1_555 1_555 +O4H_2 C14H_2 1_555 1_555 +O5D Zn2_2 1_555 1_555 +O5D_2 Zn2 1_555 1_555 +O5A C21A 1_555 1_555 +O5H C21H 1_555 1_555 +O5H_2 Zn2D_2 1_555 1_555 +O5H_3 Zn2D 1_555 1_555 +O5O Zn2N 1_555 1_555 +O6D C21D 1_555 1_555 +O6D_2 C21D_2 1_555 1_555 +O6A C21A 1_555 1_555 +O6H C21H 1_555 1_555 +O6H_2 Zn1H 1_555 1_555 +O7D Zn2D 1_555 1_555 +O7H Zn2H 1_555 1_555 +O7_2 Zn2_2 1_555 1_555 +O7N Zn2N 1_555 1_555 +O7D_2 Zn2D_2 1_555 1_555 +O8D Zn1 1_555 1_555 +O8D_2 C14D_2 1_555 1_555 +O8A C14A 1_555 1_555 +O8H Zn1D 1_555 1_555 +O8H_2 C14H_2 1_555 1_555 +O8E Zn1A 1_555 1_555 +O8C Zn1B 1_555 1_555 +O8H_3 Zn1D_2 1_555 1_555 +O9A Zn1A 1_555 1_555 +O9B Zn1B 1_555 1_555 +O9D Zn1D 1_555 1_555 +O9E C28E 1_555 1_555 +O9C C28C 1_555 1_555 +O9H Zn1H 1_555 1_555 +O9D_2 Zn1D_2 1_555 1_555 +O10A C28A 1_555 1_555 +O10B C28B 1_555 1_555 +O10D C28D 1_555 1_555 +O10E C28E 1_555 1_555 +O10C C28C 1_555 1_555 +O12M Zn2 1_555 1_555 +O12D Zn2 1_555 1_555 +O12D_2 Zn1D 1_555 1_555 +O12H Zn1H 1_555 1_555 +O12A Zn1A 1_555 1_555 +O12B Zn1B 1_555 1_555 +O12K Zn2D 1_555 1_555 +O12H_2 Zn2D 1_555 1_555 +O12O Zn2H 1_555 1_555 +O12M_2 Zn2_2 1_555 1_555 +O12K_2 Zn2D_2 1_555 1_555 +H1M O12M 1_555 1_555 +H1D O12D 1_555 1_555 +H1D_2 O12D_2 1_555 1_555 +H1H O12H 1_555 1_555 +H1A O12A 1_555 1_555 +H1B O12B 1_555 1_555 +H1K O12K 1_555 1_555 +H1H_2 O12H_2 1_555 1_555 +H1O O12O 1_555 1_555 +H1M_2 O12M_2 1_555 1_555 +H1K_2 O12K_2 1_555 1_555 +C1D P1D 1_555 1_555 +C1D_2 P1D_2 1_555 1_555 +C1A P1A 1_555 1_555 +C1H P1H 1_555 1_555 +C1H_2 P1H_2 1_555 1_555 +C2D C1D 1_555 1_555 +C2D_2 C1D_2 1_555 1_555 +C2A C1A 1_555 1_555 +C2H C1H 1_555 1_555 +C2H_2 C1H_2 1_555 1_555 +H2D C2D 1_555 1_555 +H2D_2 C2D_2 1_555 1_555 +H2A C2A 1_555 1_555 +H2H C2H 1_555 1_555 +H2H_2 C2H_2 1_555 1_555 +C3D C2D 1_555 1_555 +C3D_2 C2D_2 1_555 1_555 +C3A C2A 1_555 1_555 +C3H C2H 1_555 1_555 +C3H_2 C2H_2 1_555 1_555 +H3D C3D 1_555 1_555 +H3D_2 C3D_2 1_555 1_555 +H3A C3A 1_555 1_555 +H3H C3H 1_555 1_555 +H3H_2 C3H_2 1_555 1_555 +C4D C3D 1_555 1_555 +C4D_2 C3D_2 1_555 1_555 +C4A C3A 1_555 1_555 +C4H C3H 1_555 1_555 +C4H_2 C3H_2 1_555 1_555 +C5D C4D 1_555 1_555 +C5D_2 C4D_2 1_555 1_555 +C5A C4A 1_555 1_555 +C5H C4H 1_555 1_555 +C5H_2 C4H_2 1_555 1_555 +H4D C5D 1_555 1_555 +H4D_2 C5D_2 1_555 1_555 +H4A C5A 1_555 1_555 +H4H C5H 1_555 1_555 +H4H_2 C5H_2 1_555 1_555 +C6D C1D 1_555 1_555 +C6D_2 C1D_2 1_555 1_555 +C6A C1A 1_555 1_555 +C6H C1H 1_555 1_555 +C6H_2 C1H_2 1_555 1_555 +H5D C6D 1_555 1_555 +H5D_2 C6D_2 1_555 1_555 +H5A C6A 1_555 1_555 +H5H C6H 1_555 1_555 +H5H_2 C6H_2 1_555 1_555 +C7D C4D 1_555 1_555 +C7D_2 C4D_2 1_555 1_555 +C7A O2A 1_555 1_555 +C7H C4H 1_555 1_555 +C7H_2 C4H_2 1_555 1_555 +O13D Zn3C 1_555 1_555 +O13D_2 Zn3C_2 1_555 1_555 +O13A Zn3 1_555 1_555 +O13H C7H 1_555 1_555 +O13H_2 C7H_2 1_555 1_555 +O13E Zn3D 1_555 1_555 +O13E_2 Zn3D_2 1_555 1_555 +O13B Zn3A 1_555 1_555 +C8D P1D 1_555 1_555 +C8D_2 P1D_2 1_555 1_555 +C8A P1A 1_555 1_555 +C8H P1H 1_555 1_555 +C8H_2 P1H_2 1_555 1_555 +C9D C8D 1_555 1_555 +C9D_2 C8D_2 1_555 1_555 +C9A C8A 1_555 1_555 +C9H C8H 1_555 1_555 +C9H_2 C8H_2 1_555 1_555 +H6D C9D 1_555 1_555 +H6D_2 C9D_2 1_555 1_555 +H6A C9A 1_555 1_555 +H6H C9H 1_555 1_555 +H6H_2 C9H_2 1_555 1_555 +C10D C9D 1_555 1_555 +C10D_2 C9D_2 1_555 1_555 +C10A C9A 1_555 1_555 +C10H C9H 1_555 1_555 +C10H_2 C9H_2 1_555 1_555 +H7D C10D 1_555 1_555 +H7D_2 C10D_2 1_555 1_555 +H7A C10A 1_555 1_555 +H7H C10H 1_555 1_555 +H7H_2 C10H_2 1_555 1_555 +C11D C10D 1_555 1_555 +C11D_2 C10D_2 1_555 1_555 +C11A C10A 1_555 1_555 +C11H C10H 1_555 1_555 +C11H_2 C10H_2 1_555 1_555 +C12D C11D 1_555 1_555 +C12D_2 C11D_2 1_555 1_555 +C12A C11A 1_555 1_555 +C12H C11H 1_555 1_555 +C12H_2 C11H_2 1_555 1_555 +H8D C12D 1_555 1_555 +H8D_2 C12D_2 1_555 1_555 +H8A C12A 1_555 1_555 +H8H C12H 1_555 1_555 +H8H_2 C12H_2 1_555 1_555 +C13D C8D 1_555 1_555 +C13D_2 C8D_2 1_555 1_555 +C13A C8A 1_555 1_555 +C13H C8H 1_555 1_555 +C13H_2 C8H_2 1_555 1_555 +H9D C13D 1_555 1_555 +H9D_2 C13D_2 1_555 1_555 +H9A C13A 1_555 1_555 +H9H C13H 1_555 1_555 +H9H_2 C13H_2 1_555 1_555 +C14D O8D 1_555 1_555 +C14D_2 C11D_2 1_555 1_555 +C14A C11A 1_555 1_555 +C14H O8H 1_555 1_555 +C14H_2 C11H_2 1_555 1_555 +C15D P1D 1_555 1_555 +C15D_2 P1D_2 1_555 1_555 +C15A P1A 1_555 1_555 +C15H P1H 1_555 1_555 +C15H_2 P1H_2 1_555 1_555 +C16D C15D 1_555 1_555 +C16D_2 C15D_2 1_555 1_555 +C16A C15A 1_555 1_555 +C16H C15H 1_555 1_555 +C16H_2 C15H_2 1_555 1_555 +H10D C16D 1_555 1_555 +H10D_2 C16D_2 1_555 1_555 +H10A C16A 1_555 1_555 +H10H C16H 1_555 1_555 +H10H_2 C16H_2 1_555 1_555 +C17D C15D 1_555 1_555 +C17D_2 C15D_2 1_555 1_555 +C17A C15A 1_555 1_555 +C17H C15H 1_555 1_555 +C17H_2 C15H_2 1_555 1_555 +H11D C17D 1_555 1_555 +H11D_2 C17D_2 1_555 1_555 +H11A C17A 1_555 1_555 +H11H C17H 1_555 1_555 +H11H_2 C17H_2 1_555 1_555 +C18D C16D 1_555 1_555 +C18D_2 C16D_2 1_555 1_555 +C18A C16A 1_555 1_555 +C18H C16H 1_555 1_555 +C18H_2 C16H_2 1_555 1_555 +H12D C18D 1_555 1_555 +H12D_2 C18D_2 1_555 1_555 +H12A C18A 1_555 1_555 +H12H C18H 1_555 1_555 +H12H_2 C18H_2 1_555 1_555 +C19D C18D 1_555 1_555 +C19D_2 C18D_2 1_555 1_555 +C19A C18A 1_555 1_555 +C19H C18H 1_555 1_555 +C19H_2 C18H_2 1_555 1_555 +C20D C17D 1_555 1_555 +C20D_2 C17D_2 1_555 1_555 +C20A C17A 1_555 1_555 +C20H C17H 1_555 1_555 +C20H_2 C17H_2 1_555 1_555 +H13D C20D 1_555 1_555 +H13D_2 C20D_2 1_555 1_555 +H13A C20A 1_555 1_555 +H13H C20H 1_555 1_555 +H13H_2 C20H_2 1_555 1_555 +C21D O5D 1_555 1_555 +C21D_2 O5D_2 1_555 1_555 +C21A C19A 1_555 1_555 +C21H C19H 1_555 1_555 +C21H_2 O5H_2 1_555 1_555 +C22A P2 1_555 1_555 +C22B P2 1_555 1_555 +C22D P2D 1_555 1_555 +C22E P2D 1_555 1_555 +C22C P2D 1_555 1_555 +C23A C22A 1_555 1_555 +C23B C22B 1_555 1_555 +C23D C22D 1_555 1_555 +C23E C22E 1_555 1_555 +C23C C22C 1_555 1_555 +H14A C23A 1_555 1_555 +H14B C23B 1_555 1_555 +H14D C23D 1_555 1_555 +H14E C23E 1_555 1_555 +H14C C23C 1_555 1_555 +C24A C23A 1_555 1_555 +C24B C23B 1_555 1_555 +C24D C23D 1_555 1_555 +C24E C23E 1_555 1_555 +C24C C23C 1_555 1_555 +H15A C24A 1_555 1_555 +H15B C24B 1_555 1_555 +H15D C24D 1_555 1_555 +H15E C24E 1_555 1_555 +H15C C24C 1_555 1_555 +C25A C24A 1_555 1_555 +C25B C24B 1_555 1_555 +C25D C24D 1_555 1_555 +C25E C24E 1_555 1_555 +C25C C24C 1_555 1_555 +C26A C25A 1_555 1_555 +C26B C25B 1_555 1_555 +C26D C25D 1_555 1_555 +C26E C25E 1_555 1_555 +C26C C25C 1_555 1_555 +H16A C26A 1_555 1_555 +H16B C26B 1_555 1_555 +H16D C26D 1_555 1_555 +H16E C26E 1_555 1_555 +H16C C26C 1_555 1_555 +C27A C22A 1_555 1_555 +C27B C22B 1_555 1_555 +C27D C22D 1_555 1_555 +C27E C22E 1_555 1_555 +C27C C22C 1_555 1_555 +H17A C27A 1_555 1_555 +H17B C27B 1_555 1_555 +H17D C27D 1_555 1_555 +H17E C27E 1_555 1_555 +H17C C27C 1_555 1_555 +C28A O9A 1_555 1_555 +C28B O9B 1_555 1_555 +C28D O9D 1_555 1_555 +C28E C25E 1_555 1_555 +C28C C25C 1_555 1_555 +O12 Zn2H 1_555 1_555 +C5 C6 1_555 1_555 +O13 Zn3B 1_555 1_555 +C12 C13 1_555 1_555 +C19 C20 1_555 1_555 +C25 C28 1_555 1_555 +C26 C27 1_555 1_555 +Zn1D_2 O12D 1_555 1_555 +Zn2_2 O12D_2 1_555 1_555 +Zn2N O12O 1_555 1_555 +Zn2D_2 O12H 1_555 1_555 +Zn2I O12D 1_555 1_555 +Zn2F O12A 1_555 1_555 +Zn2I_2 O12M_2 1_555 1_555 +Zn2P O12K_2 1_555 1_555 +Zn3C O3D 1_555 1_555 +O6H_2 C21H_2 1_555 1_555 +C4A C7A 1_555 1_555 +C5D C6D 1_555 1_555 +C5D_2 C6D_2 1_555 1_555 +C5A C6A 1_555 1_555 +C5H C6H 1_555 1_555 +C5H_2 C6H_2 1_555 1_555 +C7D O13D 1_555 1_555 +C7D_2 O13D_2 1_555 1_555 +C7A O13A 1_555 1_555 +C11D C14D 1_555 1_555 +C11H C14H 1_555 1_555 +C12D C13D 1_555 1_555 +C12D_2 C13D_2 1_555 1_555 +C12A C13A 1_555 1_555 +C12H C13H 1_555 1_555 +C12H_2 C13H_2 1_555 1_555 +C19D C20D 1_555 1_555 +C19D C21D 1_555 1_555 +C19D_2 C20D_2 1_555 1_555 +C19D_2 C21D_2 1_555 1_555 +C19A C20A 1_555 1_555 +C19H C20H 1_555 1_555 +C19H_2 C20H_2 1_555 1_555 +C19H_2 C21H_2 1_555 1_555 +C25A C28A 1_555 1_555 +C25B C28B 1_555 1_555 +C25D C28D 1_555 1_555 +C26A C27A 1_555 1_555 +C26B C27B 1_555 1_555 +C26D C27D 1_555 1_555 +C26E C27E 1_555 1_555 +C26C C27C 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/FSR/ACOLUB.cif b/notebooks/CoRE-MOF/structures/CR/FSR/ACOLUB.cif new file mode 100644 index 0000000..02e5e2d --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/FSR/ACOLUB.cif @@ -0,0 +1,388 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ACOLUB +_symmetry_cell_setting monoclinic +_symmetry_space_group_name_H-M 'C 2/c' +_symmetry_Int_Tables_number 15 +_space_group_name_Hall '-C 2yc' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,y,1/2-z +3 1/2+x,1/2+y,z +4 1/2-x,1/2+y,1/2-z +5 -x,-y,-z +6 x,-y,1/2+z +7 1/2-x,1/2-y,-z +8 1/2+x,1/2-y,1/2+z +_cell_length_a 29.766(6) +_cell_length_b 20.293(5) +_cell_length_c 16.483(4) +_cell_angle_alpha 90 +_cell_angle_beta 111.107(4) +_cell_angle_gamma 90 +_cell_volume 9288.43 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Cd1 Cd 0.7500 0.2500 0.5000 +Cd2 Cd 0.77216(3) 0.41563(3) 0.54923(4) +N1 N 0.7665(3) 0.5188(3) 0.5865(5) +N2 N 0.7584(3) 0.6253(3) 0.5736(5) +O1 O 0.5000 0.3243(4) 0.7500 +O2 O 0.6223(2) 0.3297(3) 0.8745(4) +O3 O 0.5952(2) 0.3086(3) 1.0485(4) +O4 O 0.4815(2) 0.2926(4) 0.9384(5) +O5 O 0.7482(2) 0.3788(3) 0.6496(4) +O6 O 0.7281(2) 0.2739(3) 0.6119(4) +O7 O 0.7233(3) 0.4494(4) 1.3965(4) +O8 O 0.7194(2) 0.3497(3) 1.4436(4) +O9 O 0.3189(2) 0.1880(3) 1.0613(4) +O10 O 0.3397(3) 0.0940(4) 1.0177(6) +C1 C 0.5493(3) 0.3146(4) 0.8985(5) +C2 C 0.5216(3) 0.3621(5) 0.8263(5) +H1 H 0.4971 0.3850 0.8415 +H2 H 0.5433 0.3946 0.8173 +C3 C 0.5887(3) 0.2797(5) 0.8758(6) +H3 H 0.6044 0.2465 0.9190 +H4 H 0.5753 0.2586 0.8194 +C4 C 0.5719(3) 0.3519(5) 0.9812(5) +H5 H 0.5949 0.3834 0.9746 +H6 H 0.5474 0.3761 0.9947 +C5 C 0.5154(3) 0.2597(5) 0.9092(6) +H7 H 0.4990 0.2377 0.8543 +H8 H 0.5336 0.2273 0.9516 +C6 C 0.6486(3) 0.3230(4) 0.8217(5) +C7 C 0.6499(3) 0.2674(5) 0.7760(6) +H9 H 0.6327 0.2301 0.7802 +C8 C 0.6774(3) 0.2671(4) 0.7231(5) +H10 H 0.6787 0.2295 0.6918 +C9 C 0.7026(3) 0.3231(4) 0.7174(5) +C10 C 0.7019(3) 0.3763(5) 0.7658(6) +H11 H 0.7195 0.4136 0.7631 +C11 C 0.6758(3) 0.3760(5) 0.8186(6) +H12 H 0.6766 0.4126 0.8530 +C12 C 0.7282(3) 0.3249(5) 0.6545(5) +C13 C 0.6212(3) 0.3323(5) 1.1284(6) +C14 C 0.6292(4) 0.3970(6) 1.1493(7) +H13 H 0.6156 0.4285 1.1064 +C15 C 0.6568(4) 0.4176(5) 1.2323(6) +H14 H 0.6611 0.4622 1.2455 +C16 C 0.6778(3) 0.3711(5) 1.2944(6) +C17 C 0.6686(4) 0.3065(5) 1.2729(6) +H15 H 0.6810 0.2749 1.3161 +C18 C 0.6421(4) 0.2859(5) 1.1913(6) +H16 H 0.6382 0.2412 1.1783 +C19 C 0.7090(4) 0.3916(5) 1.3826(6) +C20 C 0.4509(3) 0.2557(5) 0.9609(7) +C21 C 0.4233(4) 0.2869(5) 0.9964(8) +H17 H 0.4271 0.3321 1.0054 +C22 C 0.3894(4) 0.2550(5) 1.0204(7) +H18 H 0.3708 0.2786 1.0452 +C23 C 0.3828(3) 0.1889(5) 1.0082(6) +C24 C 0.4107(4) 0.1562(5) 0.9731(8) +H19 H 0.4077 0.1108 0.9658 +C25 C 0.4446(4) 0.1907(6) 0.9472(7) +H20 H 0.4627 0.1681 0.9205 +C26 C 0.3447(3) 0.1541(5) 1.0303(6) +C27 C 0.7646(3) 0.5681(4) 0.5363(7) +H21 H 0.7671 0.5650 0.4819 +C28 C 0.7556(4) 0.6083(6) 0.6520(7) +H22 H 0.7510 0.6370 0.6922 +C29 C 0.7608(5) 0.5427(5) 0.6602(8) +H23 H 0.7606 0.5178 0.7075 +C30 C 0.7549(3) 0.6899(4) 0.5372(6) +C31 C 0.7805(3) 0.7049(4) 0.4877(7) +H24 H 0.8013 0.6737 0.4792 +C32 C 0.7235(4) 0.7340(4) 0.5507(6) +H25 H 0.7055 0.7231 0.5846 +Cd1_2 Cd 0.7500 0.2500 1.5000 +Cd1A Cd 0.2500 0.2500 1.0000 +Cd1A_2 Cd 0.2500 0.2500 0.0000 +Cd2A Cd 0.22784(3) 0.41563(3) 0.95077(4) +Cd2_2 Cd 0.77216(3) 0.41563(3) 1.54923(4) +Cd2G Cd 0.27216(3) 0.08437(3) 1.04923(4) +Cd2F Cd 0.72784(3) 1.08437(3) 0.45077(4) +Cd2A_2 Cd 0.22784(3) 0.41563(3) -0.04923(4) +Cd2F_2 Cd 0.72784(3) 0.08437(3) 0.45077(4) +N1F N 0.7335(3) 0.9812(3) 0.4135(5) +N1A N 0.2335(3) 0.5188(3) 0.9135(5) +N2F N 0.7416(3) 0.8747(3) 0.4264(5) +O2A O 0.3777(2) 0.3297(3) 0.6255(4) +O3A O 0.4048(2) 0.3086(3) 0.4515(4) +O4A O 0.5185(2) 0.2926(4) 0.5616(5) +O5A O 0.2518(2) 0.3788(3) 0.8504(4) +O6A O 0.2719(2) 0.2739(3) 0.8881(4) +O6F O 0.7719(2) 0.2261(3) 0.3881(4) +O7A O 0.2767(3) 0.4494(4) 0.1035(4) +O7_2 O 0.7233(3) 0.4494(4) 0.3965(4) +O7A_2 O 0.2767(3) 0.4494(4) 1.1035(4) +O8A O 0.2806(2) 0.3497(3) 0.0564(4) +O8_2 O 0.7194(2) 0.3497(3) 0.4436(4) +O8F O 0.7806(2) 0.1503(3) 0.5564(4) +O8A_2 O 0.2806(2) 0.3497(3) 1.0564(4) +O9A O 0.6811(2) 0.1880(3) 0.4387(4) +O9G O 0.8189(2) 0.3120(3) 0.5613(4) +O9F O 0.1811(2) 0.3120(3) 0.9387(4) +O10A O 0.6603(3) 0.0940(4) 0.4823(6) +O10G O 0.8397(3) 0.4060(4) 0.5177(6) +O10F O 0.1603(3) 0.4060(4) 0.9823(6) +C1A C 0.4507(3) 0.3146(4) 0.6015(5) +C2A C 0.4784(3) 0.3621(5) 0.6737(5) +H1A H 0.5029 0.3850 0.6585 +H2A H 0.4567 0.3946 0.6827 +C3A C 0.4113(3) 0.2797(5) 0.6242(6) +H3A H 0.3956 0.2465 0.5810 +H4A H 0.4247 0.2586 0.6806 +C4A C 0.4281(3) 0.3519(5) 0.5188(5) +H5A H 0.4051 0.3834 0.5254 +H6A H 0.4526 0.3761 0.5053 +C5A C 0.4846(3) 0.2597(5) 0.5908(6) +H7A H 0.5010 0.2377 0.6457 +H8A H 0.4664 0.2273 0.5484 +C6A C 0.3514(3) 0.3230(4) 0.6783(5) +C7A C 0.3501(3) 0.2674(5) 0.7240(6) +H9A H 0.3673 0.2301 0.7198 +C8A C 0.3226(3) 0.2671(4) 0.7769(5) +H10A H 0.3213 0.2295 0.8082 +C9A C 0.2974(3) 0.3231(4) 0.7826(5) +C10A C 0.2981(3) 0.3763(5) 0.7342(6) +H11A H 0.2805 0.4136 0.7369 +C11A C 0.3242(3) 0.3760(5) 0.6814(6) +H12A H 0.3234 0.4126 0.6470 +C12A C 0.2718(3) 0.3249(5) 0.8455(5) +C13A C 0.3788(3) 0.3323(5) 0.3716(6) +C14A C 0.3708(4) 0.3970(6) 0.3507(7) +H13A H 0.3844 0.4285 0.3936 +C15A C 0.3432(4) 0.4176(5) 0.2677(6) +H14A H 0.3389 0.4622 0.2545 +C16A C 0.3222(3) 0.3711(5) 0.2056(6) +C17A C 0.3314(4) 0.3065(5) 0.2271(6) +H15A H 0.3190 0.2749 0.1839 +C18A C 0.3579(4) 0.2859(5) 0.3087(6) +H16A H 0.3618 0.2412 0.3217 +C19A C 0.2910(4) 0.3916(5) 0.1174(6) +C20A C 0.5491(3) 0.2557(5) 0.5391(7) +C21A C 0.5767(4) 0.2869(5) 0.5036(8) +H17A H 0.5729 0.3321 0.4946 +C22A C 0.6106(4) 0.2550(5) 0.4796(7) +H18A H 0.6292 0.2786 0.4548 +C23A C 0.6172(3) 0.1889(5) 0.4918(6) +C24A C 0.5893(4) 0.1562(5) 0.5269(8) +H19A H 0.5923 0.1108 0.5342 +C25A C 0.5554(4) 0.1907(6) 0.5528(7) +H20A H 0.5373 0.1681 0.5795 +C26A C 0.6553(3) 0.1541(5) 0.4697(6) +C27F C 0.7354(3) 0.9319(4) 0.4637(7) +H21F H 0.7329 0.9350 0.5181 +C28F C 0.7444(4) 0.8917(6) 0.3480(7) +H22F H 0.7490 0.8630 0.3078 +C29F C 0.7392(5) 0.9573(5) 0.3398(8) +H23F H 0.7394 0.9822 0.2925 +C30F C 0.7451(3) 0.8101(4) 0.4628(6) +C31F C 0.7195(3) 0.7951(4) 0.5123(7) +H24F H 0.6987 0.8263 0.5208 +C32F C 0.7765(4) 0.7660(4) 0.4493(6) +H25F H 0.7945 0.7769 0.4154 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Cd1 O6 1_555 1_555 +Cd2 N1 1_555 1_555 +N1 C27 1_555 1_555 +N2 C27 1_555 1_555 +O1 C2 1_555 1_555 +O2 C3 1_555 1_555 +O3 C4 1_555 1_555 +O4 C5 1_555 1_555 +O5 Cd2 1_555 1_555 +O6 C12 1_555 1_555 +O7 C19 1_555 1_555 +O8 C19 1_555 1_555 +O9 C26 1_555 1_555 +O10 C26 1_555 1_555 +C1 C2 1_555 1_555 +C2 H1 1_555 1_555 +H2 C2 1_555 1_555 +C3 C1 1_555 1_555 +H3 C3 1_555 1_555 +H4 C3 1_555 1_555 +C4 C1 1_555 1_555 +H5 C4 1_555 1_555 +H6 C4 1_555 1_555 +C5 C1 1_555 1_555 +H7 C5 1_555 1_555 +H8 C5 1_555 1_555 +C6 O2 1_555 1_555 +C7 C6 1_555 1_555 +H9 C7 1_555 1_555 +C8 C7 1_555 1_555 +H10 C8 1_555 1_555 +C9 C8 1_555 1_555 +C10 C9 1_555 1_555 +H11 C10 1_555 1_555 +C11 C6 1_555 1_555 +H12 C11 1_555 1_555 +C12 O5 1_555 1_555 +C13 O3 1_555 1_555 +C14 C13 1_555 1_555 +H13 C14 1_555 1_555 +C15 C14 1_555 1_555 +H14 C15 1_555 1_555 +C16 C15 1_555 1_555 +C17 C16 1_555 1_555 +H15 C17 1_555 1_555 +C18 C13 1_555 1_555 +H16 C18 1_555 1_555 +C19 C16 1_555 1_555 +C20 O4 1_555 1_555 +C21 C20 1_555 1_555 +H17 C21 1_555 1_555 +C22 C21 1_555 1_555 +H18 C22 1_555 1_555 +C23 C22 1_555 1_555 +C24 C23 1_555 1_555 +H19 C24 1_555 1_555 +C25 C20 1_555 1_555 +H20 C25 1_555 1_555 +C26 C23 1_555 1_555 +C27 H21 1_555 1_555 +C28 N2 1_555 1_555 +H22 C28 1_555 1_555 +C29 N1 1_555 1_555 +H23 C29 1_555 1_555 +C30 N2 1_555 1_555 +C31 C30 1_555 1_555 +H24 C31 1_555 1_555 +C32 C30 1_555 1_555 +H25 C32 1_555 1_555 +Cd1_2 O8 1_555 1_555 +Cd1A O9 1_555 1_555 +Cd1A_2 O8A 1_555 1_555 +Cd2A N1A 1_555 1_555 +Cd2_2 O7 1_555 1_555 +Cd2G O9 1_555 1_555 +Cd2F N1F 1_555 1_555 +Cd2A_2 O7A 1_555 1_555 +Cd2F_2 O8F 1_555 1_555 +N1F C27F 1_555 1_555 +N2F C27F 1_555 1_555 +O2A C3A 1_555 1_555 +O3A C4A 1_555 1_555 +O4A C5A 1_555 1_555 +O5A Cd2A 1_555 1_555 +O6A Cd1A 1_555 1_555 +O6F Cd1 1_555 1_555 +O7A C19A 1_555 1_555 +O7_2 Cd2 1_555 1_555 +O7A_2 Cd2A 1_555 1_555 +O8A Cd2A_2 1_555 1_555 +O8_2 Cd1 1_555 1_555 +O8F Cd1 1_555 1_555 +O8A_2 Cd1A 1_555 1_555 +O9A Cd1 1_555 1_555 +O9G Cd1 1_555 1_555 +O9F Cd1A 1_555 1_555 +O10A Cd2F_2 1_555 1_555 +O10G Cd2 1_555 1_555 +O10F Cd2A 1_555 1_555 +C1A C2A 1_555 1_555 +C2A O1 1_555 1_555 +H1A C2A 1_555 1_555 +H2A C2A 1_555 1_555 +C3A C1A 1_555 1_555 +H3A C3A 1_555 1_555 +H4A C3A 1_555 1_555 +C4A C1A 1_555 1_555 +H5A C4A 1_555 1_555 +H6A C4A 1_555 1_555 +C5A C1A 1_555 1_555 +H7A C5A 1_555 1_555 +H8A C5A 1_555 1_555 +C6A O2A 1_555 1_555 +C7A C6A 1_555 1_555 +H9A C7A 1_555 1_555 +C8A C7A 1_555 1_555 +H10A C8A 1_555 1_555 +C9A C8A 1_555 1_555 +C10A C9A 1_555 1_555 +H11A C10A 1_555 1_555 +C11A C6A 1_555 1_555 +H12A C11A 1_555 1_555 +C12A O5A 1_555 1_555 +C13A O3A 1_555 1_555 +C14A C13A 1_555 1_555 +H13A C14A 1_555 1_555 +C15A C14A 1_555 1_555 +H14A C15A 1_555 1_555 +C16A C15A 1_555 1_555 +C17A C16A 1_555 1_555 +H15A C17A 1_555 1_555 +C18A C13A 1_555 1_555 +H16A C18A 1_555 1_555 +C19A O8A 1_555 1_555 +C20A O4A 1_555 1_555 +C21A C20A 1_555 1_555 +H17A C21A 1_555 1_555 +C22A C21A 1_555 1_555 +H18A C22A 1_555 1_555 +C23A C22A 1_555 1_555 +C24A C23A 1_555 1_555 +H19A C24A 1_555 1_555 +C25A C20A 1_555 1_555 +H20A C25A 1_555 1_555 +C26A O9A 1_555 1_555 +C27F H21F 1_555 1_555 +C28F N2F 1_555 1_555 +H22F C28F 1_555 1_555 +C29F N1F 1_555 1_555 +H23F C29F 1_555 1_555 +C30F N2F 1_555 1_555 +C31F C32 1_555 1_555 +H24F C31F 1_555 1_555 +C32F C31 1_555 1_555 +H25F C32F 1_555 1_555 +Cd2 O8_2 1_555 1_555 +Cd2 O9G 1_555 1_555 +O8 Cd2_2 1_555 1_555 +O10 Cd2G 1_555 1_555 +C9 C12 1_555 1_555 +C10 C11 1_555 1_555 +C17 C18 1_555 1_555 +C24 C25 1_555 1_555 +C28 C29 1_555 1_555 +Cd2A O8A_2 1_555 1_555 +Cd2A O9F 1_555 1_555 +Cd2F_2 O9A 1_555 1_555 +O6A C12A 1_555 1_555 +O10A C26A 1_555 1_555 +C9A C12A 1_555 1_555 +C10A C11A 1_555 1_555 +C16A C19A 1_555 1_555 +C17A C18A 1_555 1_555 +C23A C26A 1_555 1_555 +C24A C25A 1_555 1_555 +C28F C29F 1_555 1_555 +C30F C31F 1_555 1_555 +C30F C32F 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/FSR/ADABAK.cif b/notebooks/CoRE-MOF/structures/CR/FSR/ADABAK.cif new file mode 100644 index 0000000..6af5f6b --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/FSR/ADABAK.cif @@ -0,0 +1,172 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ADABAK +_symmetry_cell_setting monoclinic +_symmetry_space_group_name_H-M 'C 2/c' +_symmetry_Int_Tables_number 15 +_space_group_name_Hall '-C 2yc' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,y,1/2-z +3 1/2+x,1/2+y,z +4 1/2-x,1/2+y,1/2-z +5 -x,-y,-z +6 x,-y,1/2+z +7 1/2-x,1/2-y,-z +8 1/2+x,1/2-y,1/2+z +_cell_length_a 28.697(2) +_cell_length_b 9.2637(5) +_cell_length_c 9.3223(5) +_cell_angle_alpha 90 +_cell_angle_beta 116.087(4) +_cell_angle_gamma 90 +_cell_volume 2225.78 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +_atom_site_thermal_displace_type +Cu1 Cu 0.18682(19) 0.8289(6) 0.3113(6) 0.0360 Uiso +O1 O 0.1250(6) 1.0750(18) 0.340(2) 0.0620 Uiso +O2 O 0.1426(6) 1.177(2) 0.5772(18) 0.0620 Uiso +N1 N 0.2178(5) 1.0042(18) 0.7372(14) 0.0620 Uiso +N2 N 0.2550(4) 0.9029(19) 0.7914(13) 0.0620 Uiso +N3 N 0.2522(4) 0.8284(14) 0.6666(17) 0.0620 Uiso +N4 N 0.2139(5) 0.8802(17) 0.5343(14) 0.0620 Uiso +N5 N 0.1415(3) 0.6590(9) 0.3297(12) 0.0620 Uiso +C1 C 0.1493(3) 1.0864(14) 0.485(2) 0.0620 Uiso +C2 C 0.1933(3) 0.9878(11) 0.5802(13) 0.0620 Uiso +C3 C 0.1077(5) 0.7170(9) 0.3780(15) 0.0620 Uiso +C4 C 0.0702(4) 0.6392(10) 0.4014(13) 0.0620 Uiso +C5 C 0.06779(17) 0.4916(10) 0.3722(5) 0.0620 Uiso +C6 C 0.1021(3) 0.4281(9) 0.3224(14) 0.0620 Uiso +C7 C 0.1382(3) 0.5156(9) 0.3026(16) 0.0620 Uiso +C8 C 0.02799(14) 0.4000(12) 0.39533(13) 0.0620 Uiso +C9 C 0.00000 0.3057(13) 0.25000 0.0620 Uiso +H1 H 0.109707 0.819031 0.397655 0.0747 Uiso +H2 H 0.046969 0.685455 0.436102 0.0747 Uiso +H3 H 0.100856 0.326244 0.302152 0.0747 Uiso +H4 H 0.161855 0.471912 0.268001 0.0747 Uiso +H5 H 0.003934 0.46015 0.409283 0.0747 Uiso +H6 H 0.044724 0.341391 0.486102 0.0747 Uiso +H7 H 0.02337 0.24148 0.23773 0.0747 Uiso +Cu1A Cu -0.18682(19) 0.8289(6) 0.1887(6) 0.0360 Uiso +Cu1D Cu -0.18682(19) 1.1711(6) -0.3113(6) 0.0360 Uiso +Cu1E Cu 0.18682(19) 1.1711(6) 0.8113(6) 0.0360 Uiso +Cu1F Cu 0.31318(19) 0.6711(6) 0.6887(6) 0.0360 Uiso +Cu1G Cu -0.31318(19) 0.6711(6) -0.1887(6) 0.0360 Uiso +O1A O -0.1250(6) 1.0750(18) 0.160(2) 0.0620 Uiso +O2A O -0.1426(6) 1.177(2) -0.0772(18) 0.0620 Uiso +O2D O -0.1426(6) 0.823(2) 0.4228(18) 0.0620 Uiso +O2E O 0.1426(6) 0.823(2) 0.0772(18) 0.0620 Uiso +N1A N -0.2178(5) 1.0042(18) -0.2372(14) 0.0620 Uiso +N1D N -0.2178(5) 0.9958(18) 0.2628(14) 0.0620 Uiso +N1E N 0.2178(5) 0.9958(18) 0.2372(14) 0.0620 Uiso +N2A N -0.2550(4) 0.9029(19) -0.2914(13) 0.0620 Uiso +N3A N -0.2522(4) 0.8284(14) -0.1666(17) 0.0620 Uiso +N3F N 0.2478(4) 0.6716(14) 0.3334(17) 0.0620 Uiso +N3G N -0.2478(4) 0.6716(14) 0.1666(17) 0.0620 Uiso +N4A N -0.2139(5) 0.8802(17) -0.0343(14) 0.0620 Uiso +N5A N -0.1415(3) 0.6590(9) 0.1703(12) 0.0620 Uiso +C1A C -0.1493(3) 1.0864(14) 0.015(2) 0.0620 Uiso +C2A C -0.1933(3) 0.9878(11) -0.0802(13) 0.0620 Uiso +C3A C -0.1077(5) 0.7170(9) 0.1220(15) 0.0620 Uiso +C4A C -0.0702(4) 0.6392(10) 0.0986(13) 0.0620 Uiso +C5A C -0.06779(17) 0.4916(10) 0.1278(5) 0.0620 Uiso +C6A C -0.1021(3) 0.4281(9) 0.1776(14) 0.0620 Uiso +C7A C -0.1382(3) 0.5156(9) 0.1974(16) 0.0620 Uiso +C8A C -0.02799(14) 0.4000(12) 0.10467(13) 0.0620 Uiso +H1A H -0.109707 0.819031 0.102345 0.0747 Uiso +H2A H -0.046969 0.685455 0.063898 0.0747 Uiso +H3A H -0.100856 0.326244 0.197848 0.0747 Uiso +H4A H -0.161855 0.471912 0.231999 0.0747 Uiso +H5A H -0.003934 0.46015 0.090717 0.0747 Uiso +H6A H -0.044724 0.341391 0.013898 0.0747 Uiso +H7A H -0.02337 0.24148 0.26227 0.0747 Uiso +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Cu1 N4 1_555 1_555 +O1 C1 1_555 1_555 +O2 C1 1_555 1_555 +N1 N2 1_555 1_555 +N2 N3 1_555 1_555 +N3 N4 1_555 1_555 +N4 C2 1_555 1_555 +N5 Cu1 1_555 1_555 +C1 C2 1_555 1_555 +C2 N1 1_555 1_555 +C3 N5 1_555 1_555 +C4 C3 1_555 1_555 +C5 C4 1_555 1_555 +C6 C5 1_555 1_555 +C7 N5 1_555 1_555 +C8 C5 1_555 1_555 +C9 C8 1_555 1_555 +H1 C3 1_555 1_555 +H2 C4 1_555 1_555 +H3 C6 1_555 1_555 +H4 C7 1_555 1_555 +H5 C8 1_555 1_555 +H6 C8 1_555 1_555 +H7 C9 1_555 1_555 +Cu1A O2D 1_555 1_555 +Cu1D O2A 1_555 1_555 +Cu1E O2 1_555 1_555 +Cu1F N3 1_555 1_555 +Cu1G N3A 1_555 1_555 +O1A C1A 1_555 1_555 +O2A C1A 1_555 1_555 +O2E Cu1 1_555 1_555 +N1A Cu1D 1_555 1_555 +N1D Cu1A 1_555 1_555 +N1E Cu1 1_555 1_555 +N2A N1A 1_555 1_555 +N3A N2A 1_555 1_555 +N3F Cu1 1_555 1_555 +N3G Cu1A 1_555 1_555 +N4A Cu1A 1_555 1_555 +N5A Cu1A 1_555 1_555 +C1A C2A 1_555 1_555 +C2A N1A 1_555 1_555 +C3A N5A 1_555 1_555 +C4A C3A 1_555 1_555 +C5A C4A 1_555 1_555 +C6A C5A 1_555 1_555 +C7A N5A 1_555 1_555 +C8A C9 1_555 1_555 +H1A C3A 1_555 1_555 +H2A C4A 1_555 1_555 +H3A C6A 1_555 1_555 +H4A C7A 1_555 1_555 +H5A C8A 1_555 1_555 +H6A C8A 1_555 1_555 +H7A C9 1_555 1_555 +N1 Cu1E 1_555 1_555 +C6 C7 1_555 1_555 +N3A N4A 1_555 1_555 +N4A C2A 1_555 1_555 +C5A C8A 1_555 1_555 +C6A C7A 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/FSR/ADAQAA.cif b/notebooks/CoRE-MOF/structures/CR/FSR/ADAQAA.cif new file mode 100644 index 0000000..d7f5ded --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/FSR/ADAQAA.cif @@ -0,0 +1,433 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ADAQAA +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_H-M 'C c c m' +_symmetry_Int_Tables_number 66 +_space_group_name_Hall '-C 2 2c' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,-y,z +3 -x,y,1/2-z +4 x,-y,1/2-z +5 1/2+x,1/2+y,z +6 1/2-x,1/2-y,z +7 1/2-x,1/2+y,1/2-z +8 1/2+x,1/2-y,1/2-z +9 -x,-y,-z +10 x,y,-z +11 x,-y,1/2+z +12 -x,y,1/2+z +13 1/2-x,1/2-y,-z +14 1/2+x,1/2+y,-z +15 1/2+x,1/2-y,1/2+z +16 1/2-x,1/2+y,1/2+z +_cell_length_a 17.842(4) +_cell_length_b 37.867(8) +_cell_length_c 33.693(7) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 22763.8 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +_atom_site_thermal_displace_type +Zr1 Zr 0.52443(3) 0.56365(2) 0.5000 0.0241 Uani +Zr2 Zr 0.59790(2) 0.49176(2) 0.44752(2) 0.0291 Uani +O1 O 0.6098(3) 0.52288(8) 0.5000 0.0574 Uani +O2 O 0.5871(3) 0.46074(10) 0.5000 0.0820 Uani +O3 O 0.48775(19) 0.46879(8) 0.44705(11) 0.0833 Uani +O4 O 0.5895(2) 0.49248(8) 0.38275(7) 0.0629 Uani +H1 H 0.594(3) 0.4788(9) 0.3623(8) 0.0750 Uiso +H2 H 0.577(3) 0.5112(7) 0.3694(11) 0.0750 Uiso +O5 O 0.71807(18) 0.48121(7) 0.44891(9) 0.0516 Uani +H3 H 0.7642(10) 0.4869(11) 0.4429(12) 0.0620 Uiso +H4 H 0.729(2) 0.4662(9) 0.4670(9) 0.0620 Uiso +O6 O 0.46214(15) 0.59888(5) 0.53904(6) 0.0338 Uani +O7 O 0.38466(17) 0.56426(6) 0.57469(8) 0.0504 Uani +O8 O 0.15485(19) 0.95877(6) 0.92639(8) 0.0570 Uani +O9 O 0.10799(15) 0.91279(5) 0.96044(6) 0.0333 Uani +C1 C 0.4175(2) 0.59281(8) 0.56772(10) 0.0387 Uani +C2 C 0.4056(2) 0.62274(9) 0.59573(11) 0.0425 Uani +C3 C 0.3613(3) 0.61899(10) 0.62880(12) 0.0548 Uani +H5 H 0.3356 0.5974 0.6332 0.0660 Uiso +C4 C 0.3537(3) 0.64606(10) 0.65550(12) 0.0546 Uani +H6 H 0.3225 0.6430 0.6781 0.0660 Uiso +C5 C 0.3914(2) 0.67838(9) 0.64994(12) 0.0466 Uani +C6 C 0.4352(3) 0.68217(10) 0.61587(12) 0.0572 Uani +H7 H 0.4604 0.7038 0.6110 0.0690 Uiso +C7 C 0.4422(3) 0.65460(9) 0.58905(12) 0.0539 Uani +H8 H 0.4722 0.6575 0.5660 0.0650 Uiso +C8 C 0.3853(2) 0.70784(9) 0.67888(11) 0.0401 Uani +C9 C 0.3205(2) 0.71187(8) 0.70185(9) 0.0331 Uani +H9 H 0.2799 0.6958 0.6992 0.0400 Uiso +C10 C 0.3162(2) 0.73947(8) 0.72837(9) 0.0272 Uani +C11 C 0.2500 0.7500 0.75489(12) 0.0258 Uani +C12 C 0.2828(2) 0.78113(7) 0.77740(8) 0.0259 Uani +C13 C 0.2485(2) 0.80178(8) 0.80596(9) 0.0306 Uani +H10 H 0.1999 0.7961 0.8155 0.0370 Uiso +C14 C 0.2874(2) 0.83163(8) 0.82062(10) 0.0360 Uani +C15 C 0.3582(2) 0.83924(9) 0.80588(10) 0.0410 Uani +H11 H 0.3840 0.8593 0.8159 0.0490 Uiso +C16 C 0.3926(2) 0.81874(9) 0.77712(11) 0.0375 Uani +H12 H 0.4409 0.8246 0.7672 0.0450 Uiso +C17 C 0.3540(2) 0.78927(8) 0.76321(9) 0.0294 Uani +C18 C 0.3756(2) 0.76317(8) 0.73281(10) 0.0315 Uani +C19 C 0.4390(2) 0.75945(10) 0.70974(11) 0.0448 Uani +H13 H 0.4792 0.7758 0.7120 0.0540 Uiso +C20 C 0.4432(2) 0.73169(10) 0.68332(12) 0.0483 Uani +H14 H 0.4872 0.7289 0.6677 0.0580 Uiso +C21 C 0.2513(2) 0.85539(8) 0.85003(10) 0.0405 Uani +C22 C 0.2023(3) 0.84267(9) 0.87917(10) 0.0462 Uani +H15 H 0.1910 0.8182 0.8802 0.0550 Uiso +C23 C 0.1704(3) 0.86535(9) 0.90633(11) 0.0463 Uani +H16 H 0.1378 0.8563 0.9262 0.0560 Uiso +C24 C 0.1855(3) 0.90136(8) 0.90481(11) 0.0447 Uani +C25 C 0.2328(3) 0.91428(9) 0.87644(12) 0.0615 Uani +H17 H 0.2430 0.9389 0.8754 0.0740 Uiso +C26 C 0.2663(3) 0.89184(9) 0.84905(12) 0.0576 Uani +H18 H 0.2993 0.9012 0.8296 0.0690 Uiso +C27 C 0.1469(2) 0.92642(9) 0.93282(11) 0.0414 Uani +O6E O 0.03786(15) 0.90112(5) 0.53904(6) 0.0338 Uani +O7E O 0.11534(17) 0.93574(6) 0.57469(8) 0.0504 Uani +O8E O 0.34515(19) 0.54123(6) 0.92639(8) 0.0570 Uani +O9E O 0.39201(15) 0.58721(5) 0.96044(6) 0.0333 Uani +C1E C 0.0825(2) 0.90719(8) 0.56772(10) 0.0387 Uani +C2E C 0.0944(2) 0.87726(9) 0.59573(11) 0.0425 Uani +C3E C 0.1387(3) 0.88101(10) 0.62880(12) 0.0548 Uani +H5E H 0.1644 0.9026 0.6332 0.0660 Uiso +C4E C 0.1463(3) 0.85394(10) 0.65550(12) 0.0546 Uani +H6E H 0.1775 0.8570 0.6781 0.0660 Uiso +C5E C 0.1086(2) 0.82162(9) 0.64994(12) 0.0466 Uani +C6E C 0.0648(3) 0.81783(10) 0.61587(12) 0.0572 Uani +H7E H 0.0396 0.7962 0.6110 0.0690 Uiso +C7E C 0.0578(3) 0.84540(9) 0.58905(12) 0.0539 Uani +H8E H 0.0278 0.8425 0.5660 0.0650 Uiso +C8E C 0.1147(2) 0.79216(9) 0.67888(11) 0.0401 Uani +C9E C 0.1795(2) 0.78813(8) 0.70185(9) 0.0331 Uani +H9E H 0.2201 0.8042 0.6992 0.0400 Uiso +C10E C 0.1838(2) 0.76053(8) 0.72837(9) 0.0272 Uani +C12E C 0.2172(2) 0.71887(7) 0.77740(8) 0.0259 Uani +C13E C 0.2515(2) 0.69822(8) 0.80596(9) 0.0306 Uani +H10E H 0.3001 0.7039 0.8155 0.0370 Uiso +C14E C 0.2126(2) 0.66837(8) 0.82062(10) 0.0360 Uani +C15E C 0.1418(2) 0.66076(9) 0.80588(10) 0.0410 Uani +H11E H 0.1160 0.6407 0.8159 0.0490 Uiso +C16E C 0.1074(2) 0.68126(9) 0.77712(11) 0.0375 Uani +H12E H 0.0591 0.6754 0.7672 0.0450 Uiso +C17E C 0.1460(2) 0.71073(8) 0.76321(9) 0.0294 Uani +C18E C 0.1244(2) 0.73683(8) 0.73281(10) 0.0315 Uani +C19E C 0.0610(2) 0.74055(10) 0.70974(11) 0.0448 Uani +H13E H 0.0208 0.7242 0.7120 0.0540 Uiso +C20E C 0.0568(2) 0.76831(10) 0.68332(12) 0.0483 Uani +H14E H 0.0128 0.7711 0.6677 0.0580 Uiso +C21E C 0.2487(2) 0.64461(8) 0.85003(10) 0.0405 Uani +C22E C 0.2977(3) 0.65733(9) 0.87917(10) 0.0462 Uani +H15E H 0.3090 0.6818 0.8802 0.0550 Uiso +C23E C 0.3296(3) 0.63465(9) 0.90633(11) 0.0463 Uani +H16E H 0.3622 0.6437 0.9262 0.0560 Uiso +C24E C 0.3145(3) 0.59864(8) 0.90481(11) 0.0447 Uani +C25E C 0.2672(3) 0.58572(9) 0.87644(12) 0.0615 Uani +H17E H 0.2570 0.5611 0.8754 0.0740 Uiso +C26E C 0.2337(3) 0.60816(9) 0.84905(12) 0.0576 Uani +H18E H 0.2007 0.5988 0.8296 0.0690 Uiso +C27E C 0.3531(2) 0.57358(9) 0.93282(11) 0.0414 Uani +Zr2A Zr 0.40210(2) 0.50824(2) 0.44752(2) 0.0291 Uani +O3A O 0.51225(19) 0.53121(8) 0.44705(11) 0.0833 Uani +O4A O 0.4105(2) 0.50752(8) 0.38275(7) 0.0629 Uani +H1A H 0.406(3) 0.5212(9) 0.3623(8) 0.0750 Uiso +H2A H 0.423(3) 0.4888(7) 0.3694(11) 0.0750 Uiso +O5A O 0.28193(18) 0.51879(7) 0.44891(9) 0.0516 Uani +H3A H 0.2358(10) 0.5131(11) 0.4429(12) 0.0620 Uiso +H4A H 0.271(2) 0.5338(9) 0.4670(9) 0.0620 Uiso +Zr1A Zr 0.47557(3) 0.43635(2) 0.5000 0.0241 Uani +Zr1B Zr 0.47557(3) 0.56365(2) 1.0000 0.0241 Uani +Zr1E Zr -0.02443(3) 0.93635(2) 0.5000 0.0241 Uani +Zr1G Zr 0.02443(3) 0.93635(2) 1.0000 0.0241 Uani +Zr2H Zr 0.40210(2) 0.50824(2) 0.55248(2) 0.0291 Uani +Zr2I Zr 0.59790(2) 0.49176(2) 0.55248(2) 0.0291 Uani +Zr2K Zr 0.40210(2) 0.49176(2) 0.94752(2) 0.0291 Uani +Zr2M Zr 0.09790(2) 0.99176(2) 0.55248(2) 0.0291 Uani +Zr2N Zr 0.09790(2) 1.00824(2) 0.94752(2) 0.0291 Uani +O1A O 0.3902(3) 0.47712(8) 0.5000 0.0574 Uani +O2A O 0.4129(3) 0.53926(10) 0.5000 0.0820 Uani +O3H O 0.51225(19) 0.53121(8) 0.55295(11) 0.0833 Uani +O6I O 0.46214(15) 0.59888(5) 0.46096(6) 0.0338 Uani +O7H O 0.61534(17) 0.43574(6) 0.42531(8) 0.0504 Uani +O7I O 0.38466(17) 0.56426(6) 0.42531(8) 0.0504 Uani +O8N O 0.65485(19) 0.54123(6) 0.42639(8) 0.0570 Uani +O8O O 0.34515(19) 0.45877(6) 0.42639(8) 0.0570 Uani +O9G O 0.60799(15) 0.58721(5) 0.53956(6) 0.0333 Uani +O9N O 0.60799(15) 0.58721(5) 0.46044(6) 0.0333 Uani +loop_ +_atom_site_aniso_label +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_23 +_atom_site_aniso_U_13 +_atom_site_aniso_U_12 +Zr1 0.0479(3) 0.00936(17) 0.0149(2) 0.000 0.000 -0.0015(2) +Zr2 0.0535(2) 0.01243(15) 0.02130(17) -0.00116(11) 0.00783(15) -0.00245(15) +O1 0.135(4) 0.0133(15) 0.0240(18) 0.000 0.000 0.012(2) +O2 0.179(6) 0.039(2) 0.028(2) 0.000 0.000 -0.064(3) +O3 0.056(2) 0.0559(19) 0.138(3) 0.071(2) 0.028(2) 0.0121(17) +O4 0.116(3) 0.0524(19) 0.0204(13) 0.0004(12) 0.0154(15) 0.003(2) +O5 0.0555(19) 0.0284(13) 0.071(2) 0.0041(12) 0.0127(16) -0.0011(13) +O6 0.0632(18) 0.0141(10) 0.0242(11) -0.0029(8) 0.0066(11) 0.0006(11) +O7 0.077(2) 0.0237(12) 0.0506(16) -0.0148(11) 0.0291(14) -0.0137(13) +O8 0.101(3) 0.0161(11) 0.0540(16) -0.0043(11) 0.0414(16) -0.0005(14) +O9 0.0615(18) 0.0163(10) 0.0221(11) -0.0003(8) 0.0087(11) 0.0032(11) +C1 0.066(3) 0.0175(15) 0.0326(18) -0.0072(13) 0.0113(18) -0.0026(16) +C2 0.066(3) 0.0215(16) 0.040(2) -0.0122(14) 0.0144(19) -0.0075(18) +C3 0.077(3) 0.0294(19) 0.058(3) -0.0142(17) 0.031(2) -0.016(2) +C4 0.076(3) 0.0317(19) 0.056(3) -0.0149(18) 0.031(2) -0.014(2) +C5 0.064(3) 0.0269(18) 0.049(2) -0.0134(16) 0.022(2) -0.0092(18) +C6 0.089(4) 0.0257(18) 0.057(3) -0.0194(17) 0.033(2) -0.016(2) +C7 0.088(3) 0.0257(18) 0.048(2) -0.0126(16) 0.031(2) -0.012(2) +C8 0.055(3) 0.0243(16) 0.041(2) -0.0119(14) 0.0130(18) -0.0059(17) +C9 0.048(2) 0.0197(15) 0.0315(17) -0.0070(13) 0.0051(16) -0.0024(15) +C10 0.040(2) 0.0168(14) 0.0249(15) -0.0021(11) -0.0023(14) 0.0034(14) +C11 0.034(3) 0.0154(19) 0.028(2) 0.000 0.000 0.0006(19) +C12 0.042(2) 0.0151(13) 0.0205(14) -0.0001(11) -0.0020(14) 0.0031(13) +C13 0.047(2) 0.0173(14) 0.0275(16) -0.0013(12) 0.0076(15) 0.0060(14) +C14 0.057(3) 0.0204(15) 0.0306(17) -0.0052(13) 0.0073(17) 0.0038(16) +C15 0.055(3) 0.0229(16) 0.045(2) -0.0142(15) 0.0055(19) 0.0000(17) +C16 0.041(2) 0.0266(17) 0.045(2) -0.0101(15) 0.0058(17) -0.0020(16) +C17 0.039(2) 0.0199(14) 0.0294(16) -0.0063(12) -0.0031(15) 0.0023(14) +C18 0.040(2) 0.0201(15) 0.0343(18) -0.0052(13) 0.0022(16) 0.0024(14) +C19 0.048(3) 0.0314(19) 0.055(2) -0.0171(17) 0.016(2) -0.0070(18) +C20 0.051(3) 0.0330(19) 0.061(3) -0.0197(18) 0.027(2) -0.0085(19) +C21 0.064(3) 0.0183(15) 0.0393(19) -0.0067(14) 0.0113(18) 0.0017(17) +C22 0.077(3) 0.0175(15) 0.044(2) -0.0063(14) 0.021(2) 0.0020(18) +C23 0.076(3) 0.0209(16) 0.042(2) -0.0045(15) 0.027(2) 0.0011(18) +C24 0.079(3) 0.0150(15) 0.040(2) -0.0044(13) 0.022(2) 0.0015(17) +C25 0.106(4) 0.0184(17) 0.060(3) -0.0082(16) 0.042(3) -0.003(2) +C26 0.097(4) 0.0188(16) 0.057(2) -0.0093(16) 0.041(2) -0.005(2) +C27 0.068(3) 0.0186(15) 0.0377(19) -0.0077(14) 0.0156(19) 0.0046(17) +O6E 0.0632 0.0141 0.0242 0.0029 -0.0066 0.0006 +O7E 0.077 0.0237 0.0506 0.0148 -0.0291 -0.0137 +O8E 0.101 0.0161 0.054 0.0043 -0.0414 -0.0005 +O9E 0.0615 0.0163 0.0221 0.0003 -0.0087 0.0032 +C1E 0.066 0.0175 0.0326 0.0072 -0.0113 -0.0026 +C2E 0.066 0.0215 0.04 0.0122 -0.0144 -0.0075 +C3E 0.077 0.0294 0.058 0.0142 -0.031 -0.016 +C4E 0.076 0.0317 0.056 0.0149 -0.031 -0.014 +C5E 0.064 0.0269 0.049 0.0134 -0.022 -0.0092 +C6E 0.089 0.0257 0.057 0.0194 -0.033 -0.016 +C7E 0.088 0.0257 0.048 0.0126 -0.031 -0.012 +C8E 0.055 0.0243 0.041 0.0119 -0.013 -0.0059 +C9E 0.048 0.0197 0.0315 0.007 -0.0051 -0.0024 +C10E 0.04 0.0168 0.0249 0.0021 0.0023 0.0034 +C12E 0.042 0.0151 0.0205 0.0001 0.002 0.0031 +C13E 0.047 0.0173 0.0275 0.0013 -0.0076 0.006 +C14E 0.057 0.0204 0.0306 0.0052 -0.0073 0.0038 +C15E 0.055 0.0229 0.045 0.0142 -0.0055 0 +C16E 0.041 0.0266 0.045 0.0101 -0.0058 -0.002 +C17E 0.039 0.0199 0.0294 0.0063 0.0031 0.0023 +C18E 0.04 0.0201 0.0343 0.0052 -0.0022 0.0024 +C19E 0.048 0.0314 0.055 0.0171 -0.016 -0.007 +C20E 0.051 0.033 0.061 0.0197 -0.027 -0.0085 +C21E 0.064 0.0183 0.0393 0.0067 -0.0113 0.0017 +C22E 0.077 0.0175 0.044 0.0063 -0.021 0.002 +C23E 0.076 0.0209 0.042 0.0045 -0.027 0.0011 +C24E 0.079 0.015 0.04 0.0044 -0.022 0.0015 +C25E 0.106 0.0184 0.06 0.0082 -0.042 -0.003 +C26E 0.097 0.0188 0.057 0.0093 -0.041 -0.005 +C27E 0.068 0.0186 0.0377 0.0077 -0.0156 0.0046 +Zr2A 0.0535 0.01243 0.0213 0.00116 -0.00783 -0.00245 +O3A 0.056 0.0559 0.138 -0.071 -0.028 0.0121 +O4A 0.116 0.0524 0.0204 -0.0004 -0.0154 0.003 +O5A 0.0555 0.0284 0.071 -0.0041 -0.0127 -0.0011 +Zr1A 0.0479 0.00936 0.0149 0 0 -0.0015 +Zr1B 0.0479 0.00936 0.0149 0 0 0.0015 +Zr1E 0.0479 0.00936 0.0149 0 0 -0.0015 +Zr1G 0.0479 0.00936 0.0149 0 0 0.0015 +Zr2H 0.0535 0.01243 0.0213 -0.00116 0.00783 -0.00245 +Zr2I 0.0535 0.01243 0.0213 0.00116 -0.00783 -0.00245 +Zr2K 0.0535 0.01243 0.0213 -0.00116 -0.00783 0.00245 +Zr2M 0.0535 0.01243 0.0213 0.00116 -0.00783 -0.00245 +Zr2N 0.0535 0.01243 0.0213 0.00116 0.00783 0.00245 +O1A 0.135 0.0133 0.024 0 0 0.012 +O2A 0.179 0.039 0.028 0 0 -0.064 +O3H 0.056 0.0559 0.138 0.071 0.028 0.0121 +O6I 0.0632 0.0141 0.0242 0.0029 -0.0066 0.0006 +O7H 0.077 0.0237 0.0506 -0.0148 0.0291 -0.0137 +O7I 0.077 0.0237 0.0506 0.0148 -0.0291 -0.0137 +O8N 0.101 0.0161 0.054 0.0043 0.0414 0.0005 +O8O 0.101 0.0161 0.054 -0.0043 -0.0414 0.0005 +O9G 0.0615 0.0163 0.0221 -0.0003 -0.0087 -0.0032 +O9N 0.0615 0.0163 0.0221 0.0003 0.0087 -0.0032 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Zr1 O1 1_555 1_555 +Zr2 O1 1_555 1_555 +O1 Zr2I 1_555 1_555 +O2 Zr2 1_555 1_555 +O3 Zr2 1_555 1_555 +O4 Zr2 1_555 1_555 +H1 O4 1_555 1_555 +H2 O4 1_555 1_555 +O5 Zr2 1_555 1_555 +H3 O5 1_555 1_555 +H4 O5 1_555 1_555 +O6 Zr1 1_555 1_555 +O7 C1 1_555 1_555 +O8 C27 1_555 1_555 +O9 C27 1_555 1_555 +C1 O6 1_555 1_555 +C2 C1 1_555 1_555 +C3 C2 1_555 1_555 +H5 C3 1_555 1_555 +C4 C3 1_555 1_555 +H6 C4 1_555 1_555 +C5 C4 1_555 1_555 +C6 C5 1_555 1_555 +H7 C6 1_555 1_555 +C7 C2 1_555 1_555 +H8 C7 1_555 1_555 +C8 C5 1_555 1_555 +C9 C8 1_555 1_555 +H9 C9 1_555 1_555 +C10 C9 1_555 1_555 +C11 C10 1_555 1_555 +C12 C11 1_555 1_555 +C13 C12 1_555 1_555 +H10 C13 1_555 1_555 +C14 C13 1_555 1_555 +C15 C14 1_555 1_555 +H11 C15 1_555 1_555 +C16 C15 1_555 1_555 +H12 C16 1_555 1_555 +C17 C12 1_555 1_555 +C18 C10 1_555 1_555 +C19 C18 1_555 1_555 +H13 C19 1_555 1_555 +C20 C8 1_555 1_555 +H14 C20 1_555 1_555 +C21 C14 1_555 1_555 +C22 C21 1_555 1_555 +H15 C22 1_555 1_555 +C23 C22 1_555 1_555 +H16 C23 1_555 1_555 +C24 C23 1_555 1_555 +C25 C24 1_555 1_555 +H17 C25 1_555 1_555 +C26 C21 1_555 1_555 +H18 C26 1_555 1_555 +C27 C24 1_555 1_555 +O6E C1E 1_555 1_555 +O7E C1E 1_555 1_555 +O8E C27E 1_555 1_555 +O9E C27E 1_555 1_555 +C1E C2E 1_555 1_555 +C2E C3E 1_555 1_555 +C3E H5E 1_555 1_555 +C4E C3E 1_555 1_555 +H6E C4E 1_555 1_555 +C5E C4E 1_555 1_555 +C6E C5E 1_555 1_555 +H7E C6E 1_555 1_555 +C7E C2E 1_555 1_555 +H8E C7E 1_555 1_555 +C8E C5E 1_555 1_555 +C9E C8E 1_555 1_555 +H9E C9E 1_555 1_555 +C10E C11 1_555 1_555 +C12E C11 1_555 1_555 +C13E C12E 1_555 1_555 +H10E C13E 1_555 1_555 +C14E C13E 1_555 1_555 +C15E C14E 1_555 1_555 +H11E C15E 1_555 1_555 +C16E C15E 1_555 1_555 +H12E C16E 1_555 1_555 +C17E C12E 1_555 1_555 +C18E C10E 1_555 1_555 +C19E C18E 1_555 1_555 +H13E C19E 1_555 1_555 +C20E C8E 1_555 1_555 +H14E C20E 1_555 1_555 +C21E C14E 1_555 1_555 +C22E C21E 1_555 1_555 +H15E C22E 1_555 1_555 +C23E C22E 1_555 1_555 +H16E C23E 1_555 1_555 +C24E C23E 1_555 1_555 +C25E C24E 1_555 1_555 +H17E C25E 1_555 1_555 +C26E C21E 1_555 1_555 +H18E C26E 1_555 1_555 +C27E C24E 1_555 1_555 +Zr2A O3 1_555 1_555 +O3A Zr1 1_555 1_555 +O4A Zr2A 1_555 1_555 +H1A O4A 1_555 1_555 +H2A O4A 1_555 1_555 +O5A Zr2A 1_555 1_555 +H3A O5A 1_555 1_555 +H4A O5A 1_555 1_555 +Zr1A O2 1_555 1_555 +Zr1B O9E 1_555 1_555 +Zr1E O6E 1_555 1_555 +Zr1G O9 1_555 1_555 +Zr2H O7 1_555 1_555 +Zr2I O2 1_555 1_555 +Zr2K O8E 1_555 1_555 +Zr2M O7E 1_555 1_555 +Zr2N O8 1_555 1_555 +O1A Zr2A 1_555 1_555 +O2A Zr1 1_555 1_555 +O3H Zr1 1_555 1_555 +O6I Zr1 1_555 1_555 +O7H Zr2 1_555 1_555 +O7I Zr2A 1_555 1_555 +O8N Zr2 1_555 1_555 +O8O Zr2A 1_555 1_555 +O9G Zr1 1_555 1_555 +O9N Zr1 1_555 1_555 +Zr2 O3A 1_555 1_555 +O3 Zr1A 1_555 1_555 +C6 C7 1_555 1_555 +C16 C17 1_555 1_555 +C17 C18 1_555 1_555 +C19 C20 1_555 1_555 +C25 C26 1_555 1_555 +C6E C7E 1_555 1_555 +C9E C10E 1_555 1_555 +C16E C17E 1_555 1_555 +C17E C18E 1_555 1_555 +C19E C20E 1_555 1_555 +C25E C26E 1_555 1_555 +Zr2A O3A 1_555 1_555 +Zr2A O2A 1_555 1_555 +Zr1A O1A 1_555 1_555 +Zr2H O1A 1_555 1_555 +Zr2H O2A 1_555 1_555 +Zr2H O3H 1_555 1_555 +Zr2I O3H 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/FSR/ADOGUZ.cif b/notebooks/CoRE-MOF/structures/CR/FSR/ADOGUZ.cif new file mode 100644 index 0000000..df99a18 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/FSR/ADOGUZ.cif @@ -0,0 +1,392 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ADOGUZ +_symmetry_cell_setting triclinic +_symmetry_space_group_name_H-M 'P -1' +_symmetry_Int_Tables_number 2 +_space_group_name_Hall '-P 1' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,-y,-z +_cell_length_a 9.6429(19) +_cell_length_b 13.596(3) +_cell_length_c 20.270(4) +_cell_angle_alpha 84.83(3) +_cell_angle_beta 83.61(3) +_cell_angle_gamma 75.82(3) +_cell_volume 2555.06 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Eu1 Eu 0.25135(8) 1.01501(6) 0.48438(4) +Eu2 Eu 0.24994(8) 0.51169(6) 1.01833(4) +O1 O 0.3826(13) 0.8432(8) 0.5230(6) +O2 O 0.0833(14) 1.1737(9) 0.5187(6) +O3 O 0.1001(13) 0.6813(8) 0.9857(6) +O4 O 0.0904(14) 0.9771(8) 0.5739(6) +C1 C 0.0197(15) 0.9283(11) 0.6131(7) +O5 O 0.4154(13) 0.5613(8) 0.9392(6) +O6 O 0.0617(13) 0.5437(9) 1.1028(6) +O7 O 0.6239(12) 0.5857(9) 0.8913(6) +O8 O -0.5806(12) 0.9424(9) 1.3923(6) +O9 O 0.3285(12) 0.6422(9) 1.0716(6) +O10 O -0.1111(13) 0.9288(9) 0.6061(6) +C2 C -0.0658(16) 0.5436(12) 1.1102(8) +O11 O -0.3855(12) 0.9583(9) 1.4336(5) +C3 C -0.4461(16) 0.9212(12) 1.3939(8) +O12 O 0.2062(12) 0.8437(8) 0.4630(7) +C4 C 0.3611(14) 0.1839(10) 1.0091(9) +C5 C 0.3698(15) 0.6834(11) 0.4855(8) +C6 C 0.2743(14) 0.6841(10) 0.8313(7) +H1 H 0.2215 0.6458 0.8593 +O13 O 0.1905(12) 0.3380(9) 1.0318(7) +C7 C 0.5418(15) 0.5287(9) 0.5152(9) +C8 C 0.0822(13) 0.8690(10) 0.6710(7) +C9 C 0.2098(13) 0.7469(10) 0.7785(6) +C10 C -0.1004(16) 0.6667(12) 1.1974(8) +H2 H -0.0029 0.6641 1.1890 +C11 C 0.2231(13) 0.8657(11) 0.6835(7) +H3 H 0.2766 0.9038 0.6557 +C12 C 0.3160(17) 0.2933(11) 1.0037(8) +C13 C -0.1615(15) 0.6073(11) 1.1625(8) +C14 C 0.4963(17) 0.6349(9) 0.5143(10) +H4 H 0.5494 0.6725 0.5325 +C15 C 0.3201(19) 0.7963(13) 0.4935(9) +C16 C 0.0067(16) 0.8083(11) 0.7131(7) +H5 H -0.0861 0.8076 0.7049 +C17 C -0.3068(14) 0.6090(12) 1.1754(7) +H6 H -0.3490 0.5718 1.1507 +C18 C -0.1223(17) 0.7882(13) 1.2828(8) +H7 H -0.0239 0.7834 1.2767 +C19 C -0.3340(16) 0.7311(12) 1.2594(7) +C20 C 0.4163(13) 0.6787(11) 0.8421(7) +C21 C 0.489(2) 0.6028(13) 0.8937(8) +C22 C 0.4494(15) -0.0270(12) 1.0114(10) +C23 C -0.4172(15) 0.7943(11) 1.3077(7) +H8 H -0.5147 0.7968 1.3167 +C24 C -0.3530(13) 0.8533(12) 1.3420(7) +C25 C 0.2845(13) 0.8051(10) 0.7377(7) +O14 O 0.3527(13) 1.1558(9) 0.4369(7) +C26 C -0.3880(18) 0.6670(13) 1.2254(8) +H9 H -0.4826 0.6626 1.2365 +C27 C -0.2063(13) 0.8523(12) 1.3291(8) +H10 H -0.1661 0.8940 1.3513 +C28 C 0.4915(17) 0.7411(12) 0.8022(8) +H11 H 0.5857 0.7396 0.8093 +C29 C -0.1825(17) 0.7301(12) 1.2449(8) +C30 C 0.6682(16) 0.4738(13) 0.5413(9) +H12 H 0.7238 0.5093 0.5598 +C31 C 0.2667(17) 0.1222(9) 1.0317(8) +H13 H 0.1728 0.1530 1.0467 +C32 C 0.3071(15) 0.0168(10) 1.0328(9) +H14 H 0.2420 -0.0228 1.0471 +C33 C 0.286(2) 0.6283(14) 0.4590(10) +H15 H 0.2006 0.6617 0.4418 +C34 C 0.4243(14) 0.8058(12) 0.7516(8) +H16 H 0.4726 0.8501 0.7267 +C35 C 0.0678(14) 0.7489(12) 0.7670(8) +H17 H 0.0151 0.7107 0.7952 +O15 O 0.3953(12) 0.3482(8) 0.9777(6) +C36 C 0.5029(15) 0.1337(13) 0.9893(8) +H18 H 0.5691 0.1729 0.9759 +O16 O -0.1290(14) 0.5011(9) 1.0730(6) +O1A O 0.6174(13) 0.1568(8) 0.4770(6) +O12A O 0.7938(12) 0.1563(8) 0.5370(7) +C5A C 0.6302(15) 0.3166(11) 0.5145(8) +C7A C 0.4582(15) 0.4713(9) 0.4848(9) +C14A C 0.5037(17) 0.3651(9) 0.4857(10) +H4A H 0.4506 0.3275 0.4675 +C15A C 0.6799(19) 0.2037(13) 0.5065(9) +C30A C 0.3318(16) 0.5262(13) 0.4587(9) +H12A H 0.2762 0.4907 0.4402 +C33A C 0.714(2) 0.3717(14) 0.5410(10) +H15A H 0.7994 0.3383 0.5582 +C4A C 0.6389(14) -0.1839(10) 0.9909(9) +O13A O 0.8095(12) -0.3380(9) 0.9682(7) +C12A C 0.6840(17) -0.2933(11) 0.9963(8) +C22A C 0.5506(15) 0.0270(12) 0.9886(10) +C31A C 0.7333(17) -0.1222(9) 0.9683(8) +H13A H 0.8272 -0.1530 0.9533 +C32A C 0.6929(15) -0.0168(10) 0.9672(9) +H14A H 0.7580 0.0228 0.9529 +O15A O 0.6047(12) -0.3482(8) 1.0223(6) +C36A C 0.4971(15) -0.1337(13) 1.0107(8) +H18A H 0.4309 -0.1729 1.0241 +Eu1A Eu -0.25135(8) -0.01501(6) 1.51562(4) +Eu2A Eu -0.24994(8) 0.48831(6) 0.98167(4) +O2A O -0.0833(14) -0.1737(9) 1.4813(6) +O3A O -0.1001(13) 0.3187(8) 1.0143(6) +O4A O -0.0904(14) 0.0229(8) 1.4261(6) +C1A C -0.0197(15) 0.0717(11) 1.3869(7) +O5A O -0.4154(13) 0.4387(8) 1.0608(6) +O6A O -0.0617(13) 0.4563(9) 0.8972(6) +O7A O -0.6239(12) 0.4143(9) 1.1087(6) +O8A O 0.5806(12) 0.0576(9) 0.6077(6) +O9A O -0.3285(12) 0.3578(9) 0.9284(6) +O10A O 0.1111(13) 0.0712(9) 1.3939(6) +C2A C 0.0658(16) 0.4564(12) 0.8898(8) +O11A O 0.3855(12) 0.0417(9) 0.5664(5) +C3A C 0.4461(16) 0.0788(12) 0.6061(8) +C6A C -0.2743(14) 0.3159(10) 1.1687(7) +H1A H -0.2215 0.3542 1.1407 +C8A C -0.0822(13) 0.1310(10) 1.3290(7) +C9A C -0.2098(13) 0.2531(10) 1.2215(6) +C10A C 0.1004(16) 0.3333(12) 0.8026(8) +H2A H 0.0029 0.3359 0.8110 +C11A C -0.2231(13) 0.1343(11) 1.3165(7) +H3A H -0.2766 0.0962 1.3443 +C13A C 0.1615(15) 0.3927(11) 0.8375(8) +C16A C -0.0067(16) 0.1917(11) 1.2869(7) +H5A H 0.0861 0.1924 1.2951 +C17A C 0.3068(14) 0.3910(12) 0.8246(7) +H6A H 0.3490 0.4282 0.8493 +C18A C 0.1223(17) 0.2118(13) 0.7172(8) +H7A H 0.0239 0.2166 0.7233 +C19A C 0.3340(16) 0.2689(12) 0.7406(7) +C20A C -0.4163(13) 0.3213(11) 1.1579(7) +C21A C -0.489(2) 0.3972(13) 1.1063(8) +C23A C 0.4172(15) 0.2057(11) 0.6923(7) +H8A H 0.5147 0.2032 0.6833 +C24A C 0.3530(13) 0.1467(12) 0.6580(7) +C25A C -0.2845(13) 0.1949(10) 1.2623(7) +O14A O -0.3527(13) -0.1558(9) 1.5631(7) +C26A C 0.3880(18) 0.3330(13) 0.7746(8) +H9A H 0.4826 0.3374 0.7635 +C27A C 0.2063(13) 0.1477(12) 0.6709(8) +H10A H 0.1661 0.1060 0.6487 +C28A C -0.4915(17) 0.2589(12) 1.1978(8) +H11A H -0.5857 0.2604 1.1907 +C29A C 0.1825(17) 0.2699(12) 0.7551(8) +C34A C -0.4243(14) 0.1942(12) 1.2484(8) +H16A H -0.4726 0.1499 1.2733 +C35A C -0.0678(14) 0.2511(12) 1.2330(8) +H17A H -0.0151 0.2893 1.2048 +O16A O 0.1290(14) 0.4989(9) 0.9270(6) +Eu1_2 Eu -0.74865(8) 1.01501(6) 1.48438(4) +Eu1_3 Eu 0.25135(8) 0.01501(6) 0.48438(4) +Eu1_4 Eu 0.25135(8) 0.01501(6) 1.48438(4) +Eu1A_2 Eu -0.25135(8) 0.98499(6) 0.51562(4) +Eu1A_3 Eu -0.25135(8) 0.98499(6) 1.51562(4) +Eu1A_4 Eu 0.74865(8) -0.01501(6) 0.51562(4) +Eu2_2 Eu -0.75006(8) 0.51169(6) 1.01833(4) +Eu2A_2 Eu 0.75006(8) -0.51169(6) 0.98167(4) +Eu2A_3 Eu 0.75006(8) 0.48831(6) 0.98167(4) +O1A_2 O -0.3826(13) 0.1568(8) 1.4770(6) +O7_2 O -0.3761(12) 0.5857(9) 0.8913(6) +O7A_2 O 0.3761(12) 0.4143(9) 1.1087(6) +O8_2 O 0.4194(12) 0.9424(9) 0.3923(6) +O8A_2 O -0.4194(12) 0.0576(9) 1.6077(6) +O10_2 O -0.1111(13) -0.0712(9) 1.6061(6) +O10A_2 O 0.1111(13) 1.0712(9) 0.3939(6) +O11_2 O -0.3855(12) -0.0417(9) 1.4336(5) +O11A_2 O 0.3855(12) 1.0417(9) 0.5664(5) +O12A_2 O -0.2062(12) 0.1563(8) 1.5370(7) +O13A_2 O -0.1905(12) 0.6620(9) 0.9682(7) +O15A_2 O -0.3953(12) 0.6518(8) 1.0223(6) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Eu1 O1 1_555 1_555 +Eu2 O3 1_555 1_555 +O1 C15 1_555 1_555 +O2 Eu1 1_555 1_555 +O4 Eu1 1_555 1_555 +C1 O4 1_555 1_555 +O5 Eu2 1_555 1_555 +O6 Eu2 1_555 1_555 +O7 C21 1_555 1_555 +O8 C3 1_555 1_555 +O9 Eu2 1_555 1_555 +O10 C1 1_555 1_555 +C2 O6 1_555 1_555 +O11 C3 1_555 1_555 +C3 C24 1_555 1_555 +O12 Eu1 1_555 1_555 +C4 C12 1_555 1_555 +C5 C14 1_555 1_555 +C6 H1 1_555 1_555 +O13 Eu2 1_555 1_555 +C7 C14 1_555 1_555 +C8 C1 1_555 1_555 +C9 C6 1_555 1_555 +C10 H2 1_555 1_555 +C11 C8 1_555 1_555 +H3 C11 1_555 1_555 +C12 O13 1_555 1_555 +C13 C2 1_555 1_555 +C14 H4 1_555 1_555 +C15 O12 1_555 1_555 +C16 C8 1_555 1_555 +H5 C16 1_555 1_555 +C17 C13 1_555 1_555 +H6 C17 1_555 1_555 +C18 H7 1_555 1_555 +C19 C23 1_555 1_555 +C20 C6 1_555 1_555 +C21 O5 1_555 1_555 +C22 C32 1_555 1_555 +C23 H8 1_555 1_555 +C24 C23 1_555 1_555 +C25 C9 1_555 1_555 +O14 Eu1 1_555 1_555 +C26 C17 1_555 1_555 +H9 C26 1_555 1_555 +C27 C18 1_555 1_555 +H10 C27 1_555 1_555 +C28 C20 1_555 1_555 +H11 C28 1_555 1_555 +C29 C10 1_555 1_555 +C30 C7 1_555 1_555 +H12 C30 1_555 1_555 +C31 C4 1_555 1_555 +H13 C31 1_555 1_555 +C32 C31 1_555 1_555 +H14 C32 1_555 1_555 +C33 C5 1_555 1_555 +H15 C33 1_555 1_555 +C34 C25 1_555 1_555 +H16 C34 1_555 1_555 +C35 C9 1_555 1_555 +H17 C35 1_555 1_555 +O15 Eu2 1_555 1_555 +C36 C4 1_555 1_555 +H18 C36 1_555 1_555 +O16 C2 1_555 1_555 +O1A C15A 1_555 1_555 +O12A C15A 1_555 1_555 +C5A C14A 1_555 1_555 +C7A C7 1_555 1_555 +C14A C7A 1_555 1_555 +H4A C14A 1_555 1_555 +C15A C5A 1_555 1_555 +C30A C33 1_555 1_555 +H12A C30A 1_555 1_555 +C33A C30 1_555 1_555 +H15A C33A 1_555 1_555 +C4A C12A 1_555 1_555 +O13A C12A 1_555 1_555 +C12A O15A 1_555 1_555 +C22A C22 1_555 1_555 +C31A C4A 1_555 1_555 +H13A C31A 1_555 1_555 +C32A C22A 1_555 1_555 +H14A C32A 1_555 1_555 +O15A Eu2A_2 1_555 1_555 +C36A C22 1_555 1_555 +H18A C36A 1_555 1_555 +Eu1A O2A 1_555 1_555 +Eu2A O16 1_555 1_555 +O3A Eu2A 1_555 1_555 +O4A Eu1A 1_555 1_555 +C1A O4A 1_555 1_555 +O5A Eu2A 1_555 1_555 +O6A Eu2A 1_555 1_555 +O7A C21A 1_555 1_555 +O8A C3A 1_555 1_555 +O9A Eu2A 1_555 1_555 +O10A C1A 1_555 1_555 +C2A O6A 1_555 1_555 +O11A C3A 1_555 1_555 +C3A C24A 1_555 1_555 +C6A H1A 1_555 1_555 +C8A C1A 1_555 1_555 +C9A C6A 1_555 1_555 +C10A H2A 1_555 1_555 +C11A C8A 1_555 1_555 +H3A C11A 1_555 1_555 +C13A C2A 1_555 1_555 +C16A C8A 1_555 1_555 +H5A C16A 1_555 1_555 +C17A C13A 1_555 1_555 +H6A C17A 1_555 1_555 +C18A H7A 1_555 1_555 +C19A C23A 1_555 1_555 +C20A C6A 1_555 1_555 +C21A O5A 1_555 1_555 +C23A H8A 1_555 1_555 +C24A C23A 1_555 1_555 +C25A C9A 1_555 1_555 +O14A Eu1A 1_555 1_555 +C26A C17A 1_555 1_555 +H9A C26A 1_555 1_555 +C27A C18A 1_555 1_555 +H10A C27A 1_555 1_555 +C28A C20A 1_555 1_555 +H11A C28A 1_555 1_555 +C29A C10A 1_555 1_555 +C34A C25A 1_555 1_555 +H16A C34A 1_555 1_555 +C35A C9A 1_555 1_555 +H17A C35A 1_555 1_555 +O16A Eu2 1_555 1_555 +Eu1_2 O8 1_555 1_555 +Eu1_3 O11A 1_555 1_555 +Eu1_4 O10A 1_555 1_555 +Eu1A_2 O10 1_555 1_555 +Eu1A_3 O11 1_555 1_555 +Eu1A_4 O1A 1_555 1_555 +Eu2_2 O7A 1_555 1_555 +Eu2A_2 O13A 1_555 1_555 +Eu2A_3 O7 1_555 1_555 +O1A_2 Eu1A 1_555 1_555 +O7_2 Eu2A 1_555 1_555 +O7A_2 Eu2 1_555 1_555 +O8_2 Eu1 1_555 1_555 +O8A_2 Eu1A 1_555 1_555 +O10_2 Eu1A 1_555 1_555 +O10A_2 Eu1 1_555 1_555 +O11_2 Eu1A 1_555 1_555 +O11A_2 Eu1 1_555 1_555 +O12A_2 Eu1A 1_555 1_555 +O13A_2 Eu2A 1_555 1_555 +O15A_2 Eu2A 1_555 1_555 +C5 C15 1_555 1_555 +C10 C13 1_555 1_555 +C11 C25 1_555 1_555 +C12 O15 1_555 1_555 +C16 C35 1_555 1_555 +C18 C29 1_555 1_555 +C19 C26 1_555 1_555 +C19 C29 1_555 1_555 +C20 C21 1_555 1_555 +C24 C27 1_555 1_555 +C28 C34 1_555 1_555 +C36 C22A 1_555 1_555 +O12A Eu1A_4 1_555 1_555 +C5A C33A 1_555 1_555 +C7A C30A 1_555 1_555 +C4A C36A 1_555 1_555 +C31A C32A 1_555 1_555 +O8A Eu1A_4 1_555 1_555 +C2A O16A 1_555 1_555 +C10A C13A 1_555 1_555 +C11A C25A 1_555 1_555 +C16A C35A 1_555 1_555 +C18A C29A 1_555 1_555 +C19A C26A 1_555 1_555 +C19A C29A 1_555 1_555 +C20A C21A 1_555 1_555 +C24A C27A 1_555 1_555 +C28A C34A 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/FSR/AFADAN.cif b/notebooks/CoRE-MOF/structures/CR/FSR/AFADAN.cif new file mode 100644 index 0000000..4a613e1 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/FSR/AFADAN.cif @@ -0,0 +1,200 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_AFADAN +_symmetry_cell_setting rhombohedral +_symmetry_space_group_name_H-M 'R -3' +_symmetry_Int_Tables_number 148 +_space_group_name_Hall '-R 3' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -y,x-y,z +3 -x+y,-x,z +4 1/3+x,2/3+y,2/3+z +5 2/3+x,1/3+y,1/3+z +6 2/3-y,1/3+x-y,1/3+z +7 2/3-x+y,1/3-x,1/3+z +8 1/3-y,2/3+x-y,2/3+z +9 1/3-x+y,2/3-x,2/3+z +10 -x,-y,-z +11 y,-x+y,-z +12 x-y,x,-z +13 2/3-x,1/3-y,1/3-z +14 1/3-x,2/3-y,2/3-z +15 1/3+y,2/3-x+y,2/3-z +16 1/3+x-y,2/3+x,2/3-z +17 2/3+y,1/3-x+y,1/3-z +18 2/3+x-y,1/3+x,1/3-z +_cell_length_a 18.7916(14) +_cell_length_b 18.7916(14) +_cell_length_c 7.966(2) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 120 +_cell_volume 2436.12 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Fe1 Fe 0.00000 0.00000 0.00000 +N1 N 0.11170(12) 0.22141(11) 0.2933(3) +N2 N 0.14555(15) 0.18372(13) 0.3794(3) +N3 N 0.07295(9) 0.10760(9) 0.1592(2) +C1 C 0.11987(15) 0.11514(14) 0.2944(3) +C2 C 0.06973(14) 0.17602(12) 0.1629(3) +C3 C 0.1231(2) 0.30086(14) 0.3486(4) +H1 H 0.1327 0.0756 0.3243 +H2 H 0.0423 0.1902 0.086 +H3 H 0.1106 0.2986 0.465 +H4 H 0.0870 0.3134 0.288 +Fe1C Fe 0.33333 0.66667 0.66667 +Fe1C_2 Fe -0.66667 -0.33333 0.66667 +Fe1C_3 Fe 0.33333 -0.33333 0.66667 +N1M N 0.22163(12) 0.44526(11) 0.3734(3) +N1A N -0.22141(11) -0.10971(16) 0.2933(3) +N1N N -0.44526(11) -0.22362(16) 0.3734(3) +N1B N 0.10971(16) -0.11170(12) 0.2933(3) +N1O N 0.22362(16) -0.22163(12) 0.3734(3) +N2M N 0.18778(15) 0.48295(13) 0.2873(3) +N2A N -0.18372(13) -0.03817(20) 0.3794(3) +N2N N -0.48295(13) -0.29516(20) 0.2873(3) +N2B N 0.03817(20) -0.14555(15) 0.3794(3) +N2O N 0.29516(20) -0.18778(15) 0.2873(3) +N3M N 0.26038(9) 0.55907(9) 0.5075(2) +N3A N -0.10760(9) -0.03465(13) 0.1592(2) +N3N N -0.55907(9) -0.29868(13) 0.5075(2) +N3B N 0.03465(13) -0.07295(9) 0.1592(2) +N3O N 0.29868(13) -0.26038(9) 0.5075(2) +N3I N -0.07295(9) -0.10760(9) -0.1592(2) +N3J N 0.10760(9) 0.03465(13) -0.1592(2) +N3K N -0.03465(13) 0.07295(9) -0.1592(2) +C1M C 0.21346(15) 0.55153(14) 0.3723(3) +C1A C -0.11514(14) 0.00473(21) 0.2944(3) +C1N C -0.55153(14) -0.33806(21) 0.3723(3) +C1B C -0.00473(21) -0.11987(15) 0.2944(3) +C1O C 0.33806(21) -0.21346(15) 0.3723(3) +C2M C 0.26360(14) 0.49065(12) 0.5038(3) +C2A C -0.17602(12) -0.10629(18) 0.1629(3) +C2N C -0.49065(12) -0.22704(18) 0.5038(3) +C2B C 0.10629(18) -0.06973(14) 0.1629(3) +C2O C 0.22704(18) -0.26360(14) 0.5038(3) +C3M C 0.2102(2) 0.36581(14) 0.3181(4) +C3A C -0.30086(14) -0.17776(24) 0.3486(4) +C3N C -0.36581(14) -0.15557(24) 0.3181(4) +C3B C 0.17776(24) -0.1231(2) 0.3486(4) +C3O C 0.15557(24) -0.2102(2) 0.3181(4) +H1M H 0.2006 0.5911 0.3424 +H1A H -0.0756 0.0571 0.3243 +H1N H -0.5911 -0.3904 0.3424 +H1B H -0.0571 -0.1327 0.3243 +H1O H 0.3904 -0.2006 0.3424 +H2M H 0.2910 0.4765 0.580667 +H2A H -0.1902 -0.1479 0.086 +H2N H -0.4765 -0.1854 0.580667 +H2B H 0.1479 -0.0423 0.086 +H2O H 0.1854 -0.2910 0.580667 +H3M H 0.2227 0.3681 0.201667 +H3A H -0.2986 -0.1880 0.465 +H3N H -0.3681 -0.1453 0.201667 +H3B H 0.1880 -0.1106 0.465 +H3O H 0.1453 -0.2227 0.201667 +H4M H 0.2463 0.3533 0.378667 +H4A H -0.3134 -0.2264 0.288 +H4N H -0.3533 -0.1069 0.378667 +H4B H 0.2264 -0.0870 0.288 +H4O H 0.1069 -0.2463 0.378667 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Fe1 N3 1_555 1_555 +N1 N2 1_555 1_555 +N2 C1 1_555 1_555 +N3 C1 1_555 1_555 +C1 H1 1_555 1_555 +C2 N1 1_555 1_555 +C3 N1 1_555 1_555 +H2 C2 1_555 1_555 +H3 C3 1_555 1_555 +H4 C3 1_555 1_555 +Fe1C N3M 1_555 1_555 +Fe1C_2 N3N 1_555 1_555 +Fe1C_3 N3O 1_555 1_555 +N1M N2M 1_555 1_555 +N1A N2A 1_555 1_555 +N1N N2N 1_555 1_555 +N1B N2B 1_555 1_555 +N1O N2O 1_555 1_555 +N2M C1M 1_555 1_555 +N2A C1A 1_555 1_555 +N2N C1N 1_555 1_555 +N2B C1B 1_555 1_555 +N2O C1O 1_555 1_555 +N3M C1M 1_555 1_555 +N3A Fe1 1_555 1_555 +N3N C1N 1_555 1_555 +N3B Fe1 1_555 1_555 +N3O C1O 1_555 1_555 +N3I Fe1 1_555 1_555 +N3J Fe1 1_555 1_555 +N3K Fe1 1_555 1_555 +C1M H1M 1_555 1_555 +C1A N3A 1_555 1_555 +C1N H1N 1_555 1_555 +C1B N3B 1_555 1_555 +C1O H1O 1_555 1_555 +C2M N1M 1_555 1_555 +C2A N1A 1_555 1_555 +C2N N1N 1_555 1_555 +C2B N1B 1_555 1_555 +C2O N1O 1_555 1_555 +C3M C3 1_555 1_555 +C3A N1A 1_555 1_555 +C3N N1N 1_555 1_555 +C3B N1B 1_555 1_555 +C3O N1O 1_555 1_555 +H1A C1A 1_555 1_555 +H1B C1B 1_555 1_555 +H2M C2M 1_555 1_555 +H2A C2A 1_555 1_555 +H2N C2N 1_555 1_555 +H2B C2B 1_555 1_555 +H2O C2O 1_555 1_555 +H3M C3M 1_555 1_555 +H3A C3A 1_555 1_555 +H3N C3N 1_555 1_555 +H3B C3B 1_555 1_555 +H3O C3O 1_555 1_555 +H4M C3M 1_555 1_555 +H4A C3A 1_555 1_555 +H4N C3N 1_555 1_555 +H4B C3B 1_555 1_555 +H4O C3O 1_555 1_555 +N3 C2 1_555 1_555 +N1M C3M 1_555 1_555 +N3M C2M 1_555 1_555 +N3A C2A 1_555 1_555 +N3N C2N 1_555 1_555 +N3B C2B 1_555 1_555 +N3O C2O 1_555 1_555 +C3A C3N 1_555 1_555 +C3B C3O 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/Ion/ADOBEB.cif b/notebooks/CoRE-MOF/structures/CR/Ion/ADOBEB.cif new file mode 100644 index 0000000..022a286 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/Ion/ADOBEB.cif @@ -0,0 +1,383 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ADOBEB +_symmetry_cell_setting tetragonal +_symmetry_space_group_name_H-M 'P -4 n 2' +_symmetry_Int_Tables_number 118 +_space_group_name_Hall 'P -4 -2n' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,-y,z +3 y,-x,-z +4 -y,x,-z +5 1/2+x,1/2-y,1/2+z +6 1/2-x,1/2+y,1/2+z +7 1/2+y,1/2+x,1/2-z +8 1/2-y,1/2-x,1/2-z +_cell_length_a 17.266(2) +_cell_length_b 17.266(2) +_cell_length_c 14.916(3) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 4446.68 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +V1 V 0.12164(4) 0.10935(4) 0.12578(5) +V2 V 0.06234(7) -0.06998(8) 0.22769(7) +V3 V 0.18094(5) -0.05098(5) 0.08634(6) +V4 V 0.18608(5) 0.03013(5) -0.08505(6) +Mn1 Mn 0.25722(4) 0.24278(4) 0.2500 +C1 C 0.2376(4) 0.4126(4) 0.1800(5) +H1 H 0.2541 0.4224 0.2383 +C2 C 0.2311(5) 0.4739(4) 0.1228(5) +H2 H 0.2426 0.5238 0.1423 +C3 C 0.1964(4) 0.3271(3) 0.0746(4) +H3 H 0.1837 0.2768 0.0579 +C4 C 0.1883(4) 0.3866(4) 0.0119(4) +H4 H 0.1701 0.3757 -0.0454 +C5 C 0.2264(3) 0.5725(4) -0.1808(5) +H5 H 0.2398 0.5626 -0.2401 +C6 C 0.2256(3) 0.5110(5) -0.1200(5) +H6 H 0.2392 0.4614 -0.1385 +C7 C 0.1861(3) 0.6572(4) -0.0711(4) +H7 H 0.1712 0.7068 -0.0541 +C8 C 0.1842(4) 0.5997(4) -0.0082(5) +H8 H 0.1694 0.6108 0.0503 +C9 C 0.2045(3) 0.5246(4) -0.0321(4) +C10 C 0.2071(3) 0.4611(4) 0.0348(4) +N1 N 0.2219(3) 0.3401(3) 0.1577(3) +N2 N 0.2085(3) 0.6455(3) -0.1569(3) +O1 O 0.1824(2) 0.1652(2) 0.1806(2) +O2 O 0.1284(2) 0.0070(2) 0.1789(3) +O3 O 0.1834(2) 0.0554(2) 0.0374(3) +O4 O 0.0000 0.0000 0.2817(4) +O5 O 0.0999(3) -0.1138(3) 0.3131(3) +O6 O 0.0209(2) 0.1264(2) 0.1786(3) +O7 O 0.1185(2) -0.1327(2) 0.1200(2) +O8 O 0.0753(2) 0.1761(2) 0.0363(3) +O9 O 0.2660(2) -0.0715(3) 0.1226(3) +O10 O 0.2733(2) 0.0392(3) -0.1194(3) +V1A V -0.12164(4) -0.10935(4) 0.12578(5) +V1B V 0.10935(4) -0.12164(4) -0.12578(5) +V1C V -0.10935(4) 0.12164(4) -0.12578(5) +V2A V -0.06234(7) 0.06998(8) 0.22769(7) +V2C V 0.06998(8) 0.06234(7) -0.22769(7) +V2B V -0.06998(8) -0.06234(7) -0.22769(7) +V3C V 0.05098(5) 0.18094(5) -0.08634(6) +V3A V -0.18094(5) 0.05098(5) 0.08634(6) +V3B V -0.05098(5) -0.18094(5) -0.08634(6) +V4C V -0.03013(5) 0.18608(5) 0.08505(6) +V4B V 0.03013(5) -0.18608(5) 0.08505(6) +V4A V -0.18608(5) -0.03013(5) -0.08505(6) +Mn1C Mn 0.75722(4) 0.25722(4) -0.2500 +Mn1B Mn 0.24278(4) 0.74278(4) -0.2500 +Mn1C_2 Mn -0.24278(4) 0.25722(4) 0.7500 +Mn1B_2 Mn 0.24278(4) -0.25722(4) 0.7500 +Mn1A Mn -0.25722(4) -0.24278(4) 0.2500 +Mn1B_3 Mn 0.24278(4) -0.25722(4) -0.2500 +Mn1C_3 Mn -0.24278(4) 0.25722(4) -0.2500 +C1C C 0.5874(4) 0.2376(4) -0.1800(5) +C1D C -0.2624(4) 0.0874(4) 0.6800(5) +C1F C -0.0874(4) -0.2624(4) 0.3200(5) +H1C H 0.5776 0.2541 -0.2383 +H1D H -0.2459 0.0776 0.7383 +H1F H -0.0776 -0.2459 0.2617 +C2C C 0.5261(4) 0.2311(5) -0.1228(5) +C2D C -0.2689(5) 0.0261(4) 0.6228(5) +C2F C -0.0261(4) -0.2689(5) 0.3772(5) +H2C H 0.4762 0.2426 -0.1423 +H2D H -0.2574 -0.0238 0.6423 +H2F H 0.0238 -0.2574 0.3577 +C3C C 0.6729(3) 0.1964(4) -0.0746(4) +C3D C -0.3036(4) 0.1729(3) 0.5746(4) +C3F C -0.1729(3) -0.3036(4) 0.4254(4) +H3C H 0.7232 0.1837 -0.0579 +H3D H -0.3163 0.2232 0.5579 +H3F H -0.2232 -0.3163 0.4421 +C4C C 0.6134(4) 0.1883(4) -0.0119(4) +C4D C -0.3117(4) 0.1134(4) 0.5119(4) +C4F C -0.1134(4) -0.3117(4) 0.4881(4) +H4C H 0.6243 0.1701 0.0454 +H4D H -0.3299 0.1243 0.4546 +H4F H -0.1243 -0.3299 0.5454 +C5C C 0.4275(4) 0.2264(3) 0.1808(5) +C5F C 0.0725(4) -0.2736(3) 0.6808(5) +C5D C -0.2736(3) -0.0725(4) 0.3192(5) +H5C H 0.4374 0.2398 0.2401 +H5F H 0.0626 -0.2602 0.7401 +H5D H -0.2602 -0.0626 0.2599 +C6C C 0.4890(5) 0.2256(3) 0.1200(5) +C6F C 0.0110(5) -0.2744(3) 0.6200(5) +C6D C -0.2744(3) -0.0110(5) 0.3800(5) +H6C H 0.5386 0.2392 0.1385 +H6F H -0.0386 -0.2608 0.6385 +H6D H -0.2608 0.0386 0.3615 +C7C C 0.3428(4) 0.1861(3) 0.0711(4) +C7F C 0.1572(4) -0.3139(3) 0.5711(4) +C7D C -0.3139(3) -0.1572(4) 0.4289(4) +H7C H 0.2932 0.1712 0.0541 +H7F H 0.2068 -0.3288 0.5541 +H7D H -0.3288 -0.2068 0.4459 +C8C C 0.4003(4) 0.1842(4) 0.0082(5) +C8F C 0.0997(4) -0.3158(4) 0.5082(5) +C8D C -0.3158(4) -0.0997(4) 0.4918(5) +H8C H 0.3892 0.1694 -0.0503 +H8F H 0.1108 -0.3306 0.4497 +H8D H -0.3306 -0.1108 0.5503 +C9C C 0.4754(4) 0.2045(3) 0.0321(4) +C9F C 0.0246(4) -0.2955(3) 0.5321(4) +C9D C -0.2955(3) -0.0246(4) 0.4679(4) +C10C C 0.5389(4) 0.2071(3) -0.0348(4) +C10D C -0.2929(3) 0.0389(4) 0.5348(4) +C10F C -0.0389(4) -0.2929(3) 0.4652(4) +N1G N 0.1599(3) 0.2781(3) 0.3423(3) +N1C N 0.6599(3) 0.2219(3) -0.1577(3) +N1D N -0.2781(3) 0.1599(3) 0.6577(3) +N1A N -0.2219(3) -0.3401(3) 0.1577(3) +N1F N -0.1599(3) -0.2781(3) 0.3423(3) +N2C N 0.3545(3) 0.2085(3) 0.1569(3) +N2E N 0.2915(3) 0.1455(3) 0.3431(3) +N2F N 0.1455(3) -0.2915(3) 0.6569(3) +N2B N -0.3545(3) -0.2085(3) 0.1569(3) +N2D N -0.2915(3) -0.1455(3) 0.3431(3) +O1G O 0.3348(2) 0.3176(2) 0.3194(2) +O1A O -0.1824(2) -0.1652(2) 0.1806(2) +O1B O 0.1652(2) -0.1824(2) -0.1806(2) +O1C O -0.1652(2) 0.1824(2) -0.1806(2) +O1F O -0.3348(2) -0.3176(2) 0.3194(2) +O2A O -0.1284(2) -0.0070(2) 0.1789(3) +O2C O -0.0070(2) 0.1284(2) -0.1789(3) +O2B O 0.0070(2) -0.1284(2) -0.1789(3) +O3C O -0.0554(2) 0.1834(2) -0.0374(3) +O3B O 0.0554(2) -0.1834(2) -0.0374(3) +O3A O -0.1834(2) -0.0554(2) 0.0374(3) +O4B O 0.0000 0.0000 -0.2817(4) +O5A O -0.0999(3) 0.1138(3) 0.3131(3) +O5C O 0.1138(3) 0.0999(3) -0.3131(3) +O5B O -0.1138(3) -0.0999(3) -0.3131(3) +O6A O -0.0209(2) -0.1264(2) 0.1786(3) +O6B O 0.1264(2) -0.0209(2) -0.1786(3) +O6C O -0.1264(2) 0.0209(2) -0.1786(3) +O7C O 0.1327(2) 0.1185(2) -0.1200(2) +O7A O -0.1185(2) 0.1327(2) 0.1200(2) +O7B O -0.1327(2) -0.1185(2) -0.1200(2) +O8B O 0.1761(2) -0.0753(2) -0.0363(3) +O8A O -0.0753(2) -0.1761(2) 0.0363(3) +O8C O -0.1761(2) 0.0753(2) -0.0363(3) +O9C O 0.0715(3) 0.2660(2) -0.1226(3) +O9A O -0.2660(2) 0.0715(3) 0.1226(3) +O9B O -0.0715(3) -0.2660(2) -0.1226(3) +O10C O -0.0392(3) 0.2733(2) 0.1194(3) +O10B O 0.0392(3) -0.2733(2) 0.1194(3) +O10A O -0.2733(2) -0.0392(3) -0.1194(3) +Cl1 Cl 0.0000 0.0000 0.0000 +O11? O 0.0000 0.0000 0.2040(13) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +V1 O1 1_555 1_555 +V2 O2 1_555 1_555 +V3 O2 1_555 1_555 +V4 O3 1_555 1_555 +Mn1 N1 1_555 1_555 +C1 H1 1_555 1_555 +C2 C1 1_555 1_555 +H2 C2 1_555 1_555 +C3 H3 1_555 1_555 +C4 C3 1_555 1_555 +H4 C4 1_555 1_555 +C5 H5 1_555 1_555 +C6 C5 1_555 1_555 +H6 C6 1_555 1_555 +C7 H7 1_555 1_555 +C8 C7 1_555 1_555 +H8 C8 1_555 1_555 +C9 C6 1_555 1_555 +C10 C2 1_555 1_555 +N1 C1 1_555 1_555 +N2 C5 1_555 1_555 +O1 Mn1 1_555 1_555 +O2 V1 1_555 1_555 +O3 V1 1_555 1_555 +O4 V2 1_555 1_555 +O5 V2 1_555 1_555 +O6 V1 1_555 1_555 +O7 V2 1_555 1_555 +O8 V1 1_555 1_555 +O9 V3 1_555 1_555 +O10 V4 1_555 1_555 +V1A O1A 1_555 1_555 +V1B O1B 1_555 1_555 +V1C O1C 1_555 1_555 +V2A O4 1_555 1_555 +V2C O2C 1_555 1_555 +V2B O2B 1_555 1_555 +V3C O8 1_555 1_555 +V3A O2A 1_555 1_555 +V3B O2B 1_555 1_555 +V4C O6 1_555 1_555 +V4B O7 1_555 1_555 +V4A O3A 1_555 1_555 +Mn1C N1C 1_555 1_555 +Mn1B N2 1_555 1_555 +Mn1C_2 N1D 1_555 1_555 +Mn1B_2 N2F 1_555 1_555 +Mn1A N1A 1_555 1_555 +Mn1B_3 O1B 1_555 1_555 +Mn1C_3 O1C 1_555 1_555 +C1C H1C 1_555 1_555 +C1D H1D 1_555 1_555 +C1F H1F 1_555 1_555 +C2C C1C 1_555 1_555 +C2D C1D 1_555 1_555 +C2F C1F 1_555 1_555 +H2C C2C 1_555 1_555 +H2D C2D 1_555 1_555 +H2F C2F 1_555 1_555 +C3C H3C 1_555 1_555 +C3D H3D 1_555 1_555 +C3F H3F 1_555 1_555 +C4C C3C 1_555 1_555 +C4D C3D 1_555 1_555 +C4F C3F 1_555 1_555 +H4C C4C 1_555 1_555 +H4D C4D 1_555 1_555 +H4F C4F 1_555 1_555 +C5C H5C 1_555 1_555 +C5F H5F 1_555 1_555 +C5D H5D 1_555 1_555 +C6C C5C 1_555 1_555 +C6F C5F 1_555 1_555 +C6D C5D 1_555 1_555 +H6C C6C 1_555 1_555 +H6F C6F 1_555 1_555 +H6D C6D 1_555 1_555 +C7C H7C 1_555 1_555 +C7F H7F 1_555 1_555 +C7D H7D 1_555 1_555 +C8C C7C 1_555 1_555 +C8F C7F 1_555 1_555 +C8D C7D 1_555 1_555 +H8C C8C 1_555 1_555 +H8F C8F 1_555 1_555 +H8D C8D 1_555 1_555 +C9C C6C 1_555 1_555 +C9F C6F 1_555 1_555 +C9D C6D 1_555 1_555 +C10C C2C 1_555 1_555 +C10D C2D 1_555 1_555 +C10F C2F 1_555 1_555 +N1G Mn1 1_555 1_555 +N1C C1C 1_555 1_555 +N1D C1D 1_555 1_555 +N1F Mn1A 1_555 1_555 +N2C Mn1 1_555 1_555 +N2E Mn1 1_555 1_555 +N2F C5F 1_555 1_555 +N2B Mn1A 1_555 1_555 +N2D Mn1A 1_555 1_555 +O1G Mn1 1_555 1_555 +O1A Mn1A 1_555 1_555 +O1F Mn1A 1_555 1_555 +O2A V1A 1_555 1_555 +O2C V1C 1_555 1_555 +O2B V1B 1_555 1_555 +O3C V1C 1_555 1_555 +O3B V1B 1_555 1_555 +O3A V1A 1_555 1_555 +O4B V2C 1_555 1_555 +O5A V2A 1_555 1_555 +O5C V2C 1_555 1_555 +O5B V2B 1_555 1_555 +O6A V2 1_555 1_555 +O6B V4 1_555 1_555 +O6C V1C 1_555 1_555 +O7C V4 1_555 1_555 +O7A V2A 1_555 1_555 +O7B V2B 1_555 1_555 +O8B V3 1_555 1_555 +O8A V1A 1_555 1_555 +O8C V1C 1_555 1_555 +O9C V3C 1_555 1_555 +O9A V3A 1_555 1_555 +O9B V3B 1_555 1_555 +O10C V4C 1_555 1_555 +O10B V4B 1_555 1_555 +O10A V4A 1_555 1_555 +V3 O3 1_555 1_555 +V3 O7 1_555 1_555 +V4 O8B 1_555 1_555 +C3 N1 1_555 1_555 +C4 C10 1_555 1_555 +C7 N2 1_555 1_555 +C8 C9 1_555 1_555 +C9 C10 1_555 1_555 +O6 V2A 1_555 1_555 +O8 V4C 1_555 1_555 +V1A O6A 1_555 1_555 +V1B O6B 1_555 1_555 +V1B O8B 1_555 1_555 +V2A O2A 1_555 1_555 +V2C O6B 1_555 1_555 +V2C O7C 1_555 1_555 +V2B O4B 1_555 1_555 +V2B O6C 1_555 1_555 +V3C O2C 1_555 1_555 +V3C O3C 1_555 1_555 +V3C O7C 1_555 1_555 +V3A O3A 1_555 1_555 +V3A O7A 1_555 1_555 +V3A O8C 1_555 1_555 +V3B O3B 1_555 1_555 +V3B O7B 1_555 1_555 +V3B O8A 1_555 1_555 +V4C O3C 1_555 1_555 +V4C O7A 1_555 1_555 +V4B O3B 1_555 1_555 +V4B O6A 1_555 1_555 +V4B O8A 1_555 1_555 +V4A O6C 1_555 1_555 +V4A O7B 1_555 1_555 +V4A O8C 1_555 1_555 +C1F N1F 1_555 1_555 +C3C N1C 1_555 1_555 +C3D N1D 1_555 1_555 +C3F N1F 1_555 1_555 +C4C C10C 1_555 1_555 +C4D C10D 1_555 1_555 +C4F C10F 1_555 1_555 +C5C N2C 1_555 1_555 +C5D N2D 1_555 1_555 +C7C N2C 1_555 1_555 +C7F N2F 1_555 1_555 +C7D N2D 1_555 1_555 +C8C C9C 1_555 1_555 +C8F C9F 1_555 1_555 +C8D C9D 1_555 1_555 +C9C C10C 1_555 1_555 +C9F C10F 1_555 1_555 +C9D C10D 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/Ion/ADOCAY.cif b/notebooks/CoRE-MOF/structures/CR/Ion/ADOCAY.cif new file mode 100644 index 0000000..818b51d --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/Ion/ADOCAY.cif @@ -0,0 +1,382 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ADOCAY +_symmetry_cell_setting tetragonal +_symmetry_space_group_name_H-M 'P -4 n 2' +_symmetry_Int_Tables_number 118 +_space_group_name_Hall 'P -4 -2n' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,-y,z +3 y,-x,-z +4 -y,x,-z +5 1/2+x,1/2-y,1/2+z +6 1/2-x,1/2+y,1/2+z +7 1/2+y,1/2+x,1/2-z +8 1/2-y,1/2-x,1/2-z +_cell_length_a 17.0616(5) +_cell_length_b 17.0616(5) +_cell_length_c 14.6533(6) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 4265.55 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +V1 V 0.12123(4) 0.11295(4) 0.12829(4) +V2 V 0.18551(4) -0.04750(4) 0.08878(6) +V3 V 0.18854(4) 0.03374(4) -0.08729(6) +V4 V 0.06638(5) -0.07086(5) 0.23028(4) +Ni1 Ni 0.25361(3) 0.24639(3) 0.2500 +O1 O 0.18184(16) 0.17090(17) 0.18179(15) +O2 O 0.18500(18) 0.05886(17) 0.0383(2) +O3 O 0.13001(19) 0.00932(17) 0.1828(2) +O4 O 0.2719(2) -0.0674(2) 0.1236(3) +O5 O 0.12177(17) -0.13166(18) 0.12283(17) +O6 O 0.07144(18) 0.17792(19) 0.0372(2) +O7 O 0.2766(2) 0.0440(2) -0.1220(2) +O8 O 0.0186(2) 0.13000(18) 0.1817(2) +O9 O 0.0000 0.0000 0.2843(2) +O10 O 0.1055(2) -0.1135(2) 0.31668(18) +N1 N 0.3473(2) 0.2158(2) 0.1593(3) +N2 N 0.2212(2) 0.3398(2) 0.1605(3) +C1 C 0.1949(3) 0.3295(3) 0.0742(4) +H1 H 0.1803 0.2792 0.0564 +C2 C 0.1885(3) 0.3887(3) 0.0117(4) +H2 H 0.1700 0.3783 -0.0467 +C3 C 0.2099(3) 0.4645(3) 0.0361(4) +C4 C 0.3351(3) 0.1953(3) 0.0731(4) +H3 H 0.2846 0.1816 0.0555 +C5 C 0.4214(3) 0.2289(3) 0.1849(4) +H4 H 0.4313 0.2405 0.2458 +C6 C 0.4843(3) 0.2257(3) 0.1247(4) +H5 H 0.5351 0.2347 0.1454 +C7 C 0.2089(3) 0.5296(3) -0.0321(4) +C8 C 0.3941(3) 0.1932(3) 0.0078(4) +H6 H 0.3820 0.1811 -0.0525 +C9 C 0.2368(3) 0.4137(3) 0.1833(4) +H7 H 0.2510 0.4237 0.2435 +C10 C 0.2336(3) 0.4761(3) 0.1245(4) +H8 H 0.2474 0.5260 0.1444 +V1B V 0.11295(4) -0.12123(4) -0.12829(4) +V1A V -0.12123(4) -0.11295(4) 0.12829(4) +V1C V -0.11295(4) 0.12123(4) -0.12829(4) +V2C V 0.04750(4) 0.18551(4) -0.08878(6) +V2B V -0.04750(4) -0.18551(4) -0.08878(6) +V2A V -0.18551(4) 0.04750(4) 0.08878(6) +V3B V 0.03374(4) -0.18854(4) 0.08729(6) +V3C V -0.03374(4) 0.18854(4) 0.08729(6) +V3A V -0.18854(4) -0.03374(4) -0.08729(6) +V4A V -0.06638(5) 0.07086(5) 0.23028(4) +V4C V 0.07086(5) 0.06638(5) -0.23028(4) +V4B V -0.07086(5) -0.06638(5) -0.23028(4) +Ni1B Ni 0.24639(3) 0.74639(3) -0.2500 +Ni1C Ni 0.75361(3) 0.25361(3) -0.2500 +Ni1B_2 Ni 0.24639(3) -0.25361(3) 0.7500 +Ni1C_2 Ni -0.24639(3) 0.25361(3) 0.7500 +Ni1B_3 Ni 0.24639(3) -0.25361(3) -0.2500 +Ni1A Ni -0.25361(3) -0.24639(3) 0.2500 +Ni1C_3 Ni -0.24639(3) 0.25361(3) -0.2500 +O1G O 0.32910(17) 0.31816(16) 0.31821(15) +O1B O 0.17090(17) -0.18184(16) -0.18179(15) +O1A O -0.18184(16) -0.17090(17) 0.18179(15) +O1C O -0.17090(17) 0.18184(16) -0.18179(15) +O1F O -0.32910(17) -0.31816(16) 0.31821(15) +O2B O 0.05886(17) -0.18500(18) -0.0383(2) +O2C O -0.05886(17) 0.18500(18) -0.0383(2) +O2A O -0.18500(18) -0.05886(17) 0.0383(2) +O3C O -0.00932(17) 0.13001(19) -0.1828(2) +O3A O -0.13001(19) -0.00932(17) 0.1828(2) +O3B O 0.00932(17) -0.13001(19) -0.1828(2) +O4C O 0.0674(2) 0.2719(2) -0.1236(3) +O4B O -0.0674(2) -0.2719(2) -0.1236(3) +O4A O -0.2719(2) 0.0674(2) 0.1236(3) +O5C O 0.13166(18) 0.12177(17) -0.12283(17) +O5A O -0.12177(17) 0.13166(18) 0.12283(17) +O5B O -0.13166(18) -0.12177(17) -0.12283(17) +O6B O 0.17792(19) -0.07144(18) -0.0372(2) +O6A O -0.07144(18) -0.17792(19) 0.0372(2) +O6C O -0.17792(19) 0.07144(18) -0.0372(2) +O7B O 0.0440(2) -0.2766(2) 0.1220(2) +O7C O -0.0440(2) 0.2766(2) 0.1220(2) +O7A O -0.2766(2) -0.0440(2) -0.1220(2) +O8B O 0.13000(18) -0.0186(2) -0.1817(2) +O8A O -0.0186(2) -0.13000(18) 0.1817(2) +O8C O -0.13000(18) 0.0186(2) -0.1817(2) +O9B O 0.0000 0.0000 -0.2843(2) +O10A O -0.1055(2) 0.1135(2) 0.31668(18) +O10C O 0.1135(2) 0.1055(2) -0.31668(18) +O10B O -0.1135(2) -0.1055(2) -0.31668(18) +N1G N 0.2842(2) 0.1527(2) 0.3407(3) +N1B N 0.2158(2) 0.6527(2) -0.1593(3) +N1E N 0.1527(2) -0.2842(2) 0.6593(3) +N1A N -0.3473(2) -0.2158(2) 0.1593(3) +N1F N -0.2842(2) -0.1527(2) 0.3407(3) +N2G N 0.1602(2) 0.2788(2) 0.3395(3) +N2C N 0.6602(2) 0.2212(2) -0.1605(3) +N2D N -0.2788(2) 0.1602(2) 0.6605(3) +N2A N -0.2212(2) -0.3398(2) 0.1605(3) +N2F N -0.1602(2) -0.2788(2) 0.3395(3) +C1C C 0.6705(3) 0.1949(3) -0.0742(4) +C1D C -0.3051(3) 0.1705(3) 0.5742(4) +C1F C -0.1705(3) -0.3051(3) 0.4258(4) +H1C H 0.7208 0.1803 -0.0564 +H1D H -0.3197 0.2208 0.5564 +H1F H -0.2208 -0.3197 0.4436 +C2C C 0.6113(3) 0.1885(3) -0.0117(4) +C2D C -0.3115(3) 0.1113(3) 0.5117(4) +C2F C -0.1113(3) -0.3115(3) 0.4883(4) +H2C H 0.6217 0.1700 0.0467 +H2D H -0.3300 0.1217 0.4533 +H2F H -0.1217 -0.3300 0.5467 +C3C C 0.5355(3) 0.2099(3) -0.0361(4) +C3D C -0.2901(3) 0.0355(3) 0.5361(4) +C3F C -0.0355(3) -0.2901(3) 0.4639(4) +C4B C 0.1953(3) 0.6649(3) -0.0731(4) +C4E C 0.1649(3) -0.3047(3) 0.5731(4) +C4F C -0.3047(3) -0.1649(3) 0.4269(4) +H3B H 0.1816 0.7154 -0.0555 +H3E H 0.2154 -0.3184 0.5555 +H3F H -0.3184 -0.2154 0.4445 +C5B C 0.2289(3) 0.5786(3) -0.1849(4) +C5E C 0.0786(3) -0.2711(3) 0.6849(4) +C5F C -0.2711(3) -0.0786(3) 0.3151(4) +H4B H 0.2405 0.5687 -0.2458 +H4E H 0.0687 -0.2595 0.7458 +H4F H -0.2595 -0.0687 0.2542 +C6B C 0.2257(3) 0.5157(3) -0.1247(4) +C6E C 0.0157(3) -0.2743(3) 0.6247(4) +C6F C -0.2743(3) -0.0157(3) 0.3753(4) +H5B H 0.2347 0.4649 -0.1454 +H5E H -0.0351 -0.2653 0.6454 +H5F H -0.2653 0.0351 0.3546 +C7C C 0.4704(3) 0.2089(3) 0.0321(4) +C7F C 0.0296(3) -0.2911(3) 0.5321(4) +C7D C -0.2911(3) -0.0296(3) 0.4679(4) +C8B C 0.1932(3) 0.6059(3) -0.0078(4) +C8E C 0.1059(3) -0.3068(3) 0.5078(4) +C8F C -0.3068(3) -0.1059(3) 0.4922(4) +H6B H 0.1811 0.6180 0.0525 +H6E H 0.1180 -0.3189 0.4475 +H6F H -0.3189 -0.1180 0.5525 +C9C C 0.5863(3) 0.2368(3) -0.1833(4) +C9D C -0.2632(3) 0.0863(3) 0.6833(4) +C9F C -0.0863(3) -0.2632(3) 0.3167(4) +H7C H 0.5763 0.2510 -0.2435 +H7D H -0.2490 0.0763 0.7435 +H7F H -0.0763 -0.2490 0.2565 +C10C C 0.5239(3) 0.2336(3) -0.1245(4) +C10D C -0.2664(3) 0.0239(3) 0.6245(4) +C10F C -0.0239(3) -0.2664(3) 0.3755(4) +H8C H 0.4740 0.2474 -0.1444 +H8D H -0.2526 -0.0260 0.6444 +H8F H 0.0260 -0.2526 0.3556 +F1 F 0.0000 0.0000 0.0000 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +V1 O1 1_555 1_555 +V2 O2 1_555 1_555 +V3 O2 1_555 1_555 +V4 O3 1_555 1_555 +Ni1 O1 1_555 1_555 +O2 V1 1_555 1_555 +O3 V1 1_555 1_555 +O4 V2 1_555 1_555 +O5 V2 1_555 1_555 +O6 V1 1_555 1_555 +O7 V3 1_555 1_555 +O8 V1 1_555 1_555 +O9 V4 1_555 1_555 +O10 V4 1_555 1_555 +N1 Ni1 1_555 1_555 +N2 Ni1 1_555 1_555 +C1 N2 1_555 1_555 +H1 C1 1_555 1_555 +C2 C1 1_555 1_555 +H2 C2 1_555 1_555 +C3 C2 1_555 1_555 +C4 N1 1_555 1_555 +H3 C4 1_555 1_555 +C5 N1 1_555 1_555 +H4 C5 1_555 1_555 +C6 C5 1_555 1_555 +H5 C6 1_555 1_555 +C7 C3 1_555 1_555 +C8 C4 1_555 1_555 +H6 C8 1_555 1_555 +C9 N2 1_555 1_555 +H7 C9 1_555 1_555 +C10 C3 1_555 1_555 +H8 C10 1_555 1_555 +V1B O1B 1_555 1_555 +V1A O1A 1_555 1_555 +V1C O1C 1_555 1_555 +V2C O6 1_555 1_555 +V2B O2B 1_555 1_555 +V2A O2A 1_555 1_555 +V3B O5 1_555 1_555 +V3C O6 1_555 1_555 +V3A O2A 1_555 1_555 +V4A O8 1_555 1_555 +V4C O3C 1_555 1_555 +V4B O3B 1_555 1_555 +Ni1B N1B 1_555 1_555 +Ni1C N2C 1_555 1_555 +Ni1B_2 N1E 1_555 1_555 +Ni1C_2 N2D 1_555 1_555 +Ni1B_3 O1B 1_555 1_555 +Ni1A O1A 1_555 1_555 +Ni1C_3 O1C 1_555 1_555 +O1G Ni1 1_555 1_555 +O1F Ni1A 1_555 1_555 +O2B V1B 1_555 1_555 +O2C V1C 1_555 1_555 +O2A V1A 1_555 1_555 +O3C V1C 1_555 1_555 +O3A V1A 1_555 1_555 +O3B V1B 1_555 1_555 +O4C V2C 1_555 1_555 +O4B V2B 1_555 1_555 +O4A V2A 1_555 1_555 +O5C V3 1_555 1_555 +O5A V2A 1_555 1_555 +O5B V2B 1_555 1_555 +O6B V2 1_555 1_555 +O6A V1A 1_555 1_555 +O6C V1C 1_555 1_555 +O7B V3B 1_555 1_555 +O7C V3C 1_555 1_555 +O7A V3A 1_555 1_555 +O8B V3 1_555 1_555 +O8A V4 1_555 1_555 +O8C V1C 1_555 1_555 +O9B V4C 1_555 1_555 +O10A V4A 1_555 1_555 +O10C V4C 1_555 1_555 +O10B V4B 1_555 1_555 +N1G Ni1 1_555 1_555 +N1B C4B 1_555 1_555 +N1E C4E 1_555 1_555 +N1A Ni1A 1_555 1_555 +N1F Ni1A 1_555 1_555 +N2G Ni1 1_555 1_555 +N2C C1C 1_555 1_555 +N2D C1D 1_555 1_555 +N2A Ni1A 1_555 1_555 +N2F Ni1A 1_555 1_555 +C1C H1C 1_555 1_555 +C1D H1D 1_555 1_555 +C1F N2F 1_555 1_555 +H1F C1F 1_555 1_555 +C2C C1C 1_555 1_555 +C2D C1D 1_555 1_555 +C2F C1F 1_555 1_555 +H2C C2C 1_555 1_555 +H2D C2D 1_555 1_555 +H2F C2F 1_555 1_555 +C3C C2C 1_555 1_555 +C3D C2D 1_555 1_555 +C3F C2F 1_555 1_555 +C4B H3B 1_555 1_555 +C4E H3E 1_555 1_555 +C4F N1F 1_555 1_555 +H3F C4F 1_555 1_555 +C5B N1B 1_555 1_555 +C5E N1E 1_555 1_555 +C5F N1F 1_555 1_555 +H4B C5B 1_555 1_555 +H4E C5E 1_555 1_555 +H4F C5F 1_555 1_555 +C6B C7 1_555 1_555 +C6E C5E 1_555 1_555 +C6F C5F 1_555 1_555 +H5B C6B 1_555 1_555 +H5E C6E 1_555 1_555 +H5F C6F 1_555 1_555 +C7C C6 1_555 1_555 +C7F C3F 1_555 1_555 +C7D C3D 1_555 1_555 +C8B C7 1_555 1_555 +C8E C4E 1_555 1_555 +C8F C4F 1_555 1_555 +H6B C8B 1_555 1_555 +H6E C8E 1_555 1_555 +H6F C8F 1_555 1_555 +C9C N2C 1_555 1_555 +C9D N2D 1_555 1_555 +C9F N2F 1_555 1_555 +H7C C9C 1_555 1_555 +H7D C9D 1_555 1_555 +H7F C9F 1_555 1_555 +C10C C3C 1_555 1_555 +C10D C3D 1_555 1_555 +C10F C3F 1_555 1_555 +H8C C10C 1_555 1_555 +H8D C10D 1_555 1_555 +H8F C10F 1_555 1_555 +V2 O3 1_555 1_555 +V3 O6B 1_555 1_555 +V4 O5 1_555 1_555 +O8 V3C 1_555 1_555 +O9 V4A 1_555 1_555 +C8 C7C 1_555 1_555 +C9 C10 1_555 1_555 +V1B O6B 1_555 1_555 +V1B O8B 1_555 1_555 +V1A O8A 1_555 1_555 +V2C O2C 1_555 1_555 +V2C O3C 1_555 1_555 +V2C O5C 1_555 1_555 +V2B O3B 1_555 1_555 +V2B O6A 1_555 1_555 +V2A O3A 1_555 1_555 +V2A O6C 1_555 1_555 +V3B O2B 1_555 1_555 +V3B O6A 1_555 1_555 +V3B O8A 1_555 1_555 +V3C O2C 1_555 1_555 +V3C O5A 1_555 1_555 +V3A O5B 1_555 1_555 +V3A O6C 1_555 1_555 +V3A O8C 1_555 1_555 +V4A O3A 1_555 1_555 +V4A O5A 1_555 1_555 +V4C O5C 1_555 1_555 +V4C O8B 1_555 1_555 +V4B O5B 1_555 1_555 +V4B O8C 1_555 1_555 +V4B O9B 1_555 1_555 +C3C C7C 1_555 1_555 +C4B C8B 1_555 1_555 +C5B C6B 1_555 1_555 +C6E C7F 1_555 1_555 +C6F C7D 1_555 1_555 +C7F C8E 1_555 1_555 +C7D C8F 1_555 1_555 +C9C C10C 1_555 1_555 +C9D C10D 1_555 1_555 +C9F C10F 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/Ion/ADOCIG.cif b/notebooks/CoRE-MOF/structures/CR/Ion/ADOCIG.cif new file mode 100644 index 0000000..2c7ab4e --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/Ion/ADOCIG.cif @@ -0,0 +1,382 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ADOCIG +_symmetry_cell_setting tetragonal +_symmetry_space_group_name_H-M 'P -4 n 2' +_symmetry_Int_Tables_number 118 +_space_group_name_Hall 'P -4 -2n' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,-y,z +3 y,-x,-z +4 -y,x,-z +5 1/2+x,1/2-y,1/2+z +6 1/2-x,1/2+y,1/2+z +7 1/2+y,1/2+x,1/2-z +8 1/2-y,1/2-x,1/2-z +_cell_length_a 17.091(2) +_cell_length_b 17.091(2) +_cell_length_c 14.611(3) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 4267.91 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Ni1 Ni 0.24637(4) 0.25363(4) 0.7500 +V1 V 0.37875(5) 0.38677(4) 0.62812(4) +V2 V 0.68546(5) 0.45257(5) 0.58869(7) +V3 V 0.53319(5) 0.31137(5) 0.58696(7) +V4 V 0.56621(6) 0.42895(6) 0.73015(5) +C1 C 0.0785(3) 0.2727(4) 0.6840(4) +H1 H 0.0687 0.2615 0.7452 +C2 C 0.0160(3) 0.2756(4) 0.6256(4) +H2 H -0.0344 0.2669 0.6472 +C3 C 0.0287(3) 0.2922(3) 0.5321(4) +C4 C 0.1645(3) 0.3049(4) 0.5733(4) +H3 H 0.2150 0.3187 0.5557 +C5 C -0.1719(3) 0.3046(3) 0.4264(4) +H4 H -0.2223 0.3182 0.4446 +C6 C -0.1119(4) 0.3119(3) 0.4876(4) +H5 H -0.1222 0.3313 0.5459 +C7 C -0.0364(3) 0.2908(3) 0.4647(4) +C8 C -0.0863(4) 0.2637(3) 0.3155(4) +H6 H -0.0765 0.2497 0.2551 +C9 C -0.0232(4) 0.2680(3) 0.3748(4) +H7 H 0.0270 0.2558 0.3548 +C10 C 0.1053(4) 0.3066(4) 0.5070(4) +H8 H 0.1175 0.3175 0.4463 +N1 N 0.1525(3) 0.2847(2) 0.6589(3) +N2 N 0.2783(2) 0.1603(2) 0.6603(3) +O1 O 0.5000 0.5000 0.7826(3) +O2 O 0.4812(2) 0.3705(2) 0.6821(3) +O3 O 0.6040(3) 0.3867(3) 0.8176(2) +O4 O 0.6205(2) 0.3690(2) 0.6232(2) +O5 O 0.3691(2) 0.4905(2) 0.6822(3) +O6 O 0.7716(2) 0.4332(3) 0.6246(3) +O7 O 0.3138(2) 0.4409(2) 0.5393(3) +O8 O 0.4272(2) 0.3202(2) 0.5370(3) +O9 O 0.5447(3) 0.2240(2) 0.6236(3) +O10 O 0.31866(19) 0.32846(19) 0.68219(17) +Ni1C Ni -0.25363(4) 0.24637(4) 0.2500 +Ni1B Ni 0.25363(4) -0.24637(4) 0.2500 +Ni1B_2 Ni 0.25363(4) 0.75363(4) 1.2500 +Ni1C_2 Ni 0.74637(4) 0.24637(4) 1.2500 +Ni1A Ni 0.75363(4) 0.74637(4) 0.7500 +Ni1C_3 Ni 0.74637(4) 0.24637(4) 0.2500 +Ni1B_3 Ni 0.25363(4) 0.75363(4) 0.2500 +V1A V 0.62125(5) 0.61323(4) 0.62812(4) +V1C V 0.61323(4) 0.37875(5) 0.37188(4) +V1B V 0.38677(4) 0.62125(5) 0.37188(4) +V2A V 0.31454(5) 0.54743(5) 0.58869(7) +V2B V 0.45257(5) 0.31454(5) 0.41131(7) +V2C V 0.54743(5) 0.68546(5) 0.41131(7) +V3B V 0.31137(5) 0.46681(5) 0.41304(7) +V3C V 0.68863(5) 0.53319(5) 0.41304(7) +V3A V 0.46681(5) 0.68863(5) 0.58696(7) +V4A V 0.43379(6) 0.57105(6) 0.73015(5) +V4B V 0.42895(6) 0.43379(6) 0.26985(5) +V4C V 0.57105(6) 0.56621(6) 0.26985(5) +C1B C 0.2727(4) -0.0785(3) 0.3160(4) +C1E C 0.4215(3) 0.7727(4) 1.1840(4) +C1F C 0.7727(4) 0.5785(3) 0.8160(4) +H1B H 0.2615 -0.0687 0.2548 +H1E H 0.4313 0.7615 1.2452 +H1F H 0.7615 0.5687 0.7548 +C2B C 0.2756(4) -0.0160(3) 0.3744(4) +C2E C 0.4840(3) 0.7756(4) 1.1256(4) +C2F C 0.7756(4) 0.5160(3) 0.8744(4) +H2B H 0.2669 0.0344 0.3528 +H2E H 0.5344 0.7669 1.1472 +H2F H 0.7669 0.4656 0.8528 +C3B C 0.2922(3) -0.0287(3) 0.4679(4) +C3E C 0.4713(3) 0.7922(3) 1.0321(4) +C3F C 0.7922(3) 0.5287(3) 0.9679(4) +C4B C 0.3049(4) -0.1645(3) 0.4267(4) +C4E C 0.3355(3) 0.8049(4) 1.0733(4) +C4F C 0.8049(4) 0.6645(3) 0.9267(4) +H3B H 0.3187 -0.2150 0.4443 +H3E H 0.2850 0.8187 1.0557 +H3F H 0.8187 0.7150 0.9443 +C5B C 0.3046(3) 0.1719(3) 0.5736(4) +C5F C 0.8046(3) 0.3281(3) 1.0736(4) +C5E C 0.6719(3) 0.8046(3) 0.9264(4) +H4B H 0.3182 0.2223 0.5554 +H4F H 0.8182 0.2777 1.0554 +H4E H 0.7223 0.8182 0.9446 +C6B C 0.3119(3) 0.1119(4) 0.5124(4) +C6F C 0.8119(3) 0.3881(4) 1.0124(4) +C6E C 0.6119(4) 0.8119(3) 0.9876(4) +H5B H 0.3313 0.1222 0.4541 +H5F H 0.8313 0.3778 0.9541 +H5E H 0.6222 0.8313 1.0459 +C7B C 0.2908(3) 0.0364(3) 0.5353(4) +C7F C 0.7908(3) 0.4636(3) 1.0353(4) +C7E C 0.5364(3) 0.7908(3) 0.9647(4) +C8B C 0.2637(3) 0.0863(4) 0.6845(4) +C8F C 0.7637(3) 0.4137(4) 1.1845(4) +C8E C 0.5863(4) 0.7637(3) 0.8155(4) +H6B H 0.2497 0.0765 0.7449 +H6F H 0.7497 0.4235 1.2449 +H6E H 0.5765 0.7497 0.7551 +C9B C 0.2680(3) 0.0232(4) 0.6252(4) +C9F C 0.7680(3) 0.4768(4) 1.1252(4) +C9E C 0.5232(4) 0.7680(3) 0.8748(4) +H7B H 0.2558 -0.0270 0.6452 +H7F H 0.7558 0.5270 1.1452 +H7E H 0.4730 0.7558 0.8548 +C10B C 0.3066(4) -0.1053(4) 0.4930(4) +C10E C 0.3947(4) 0.8066(4) 1.0070(4) +C10F C 0.8066(4) 0.6053(4) 0.9930(4) +H8B H 0.3175 -0.1175 0.5537 +H8E H 0.3825 0.8175 0.9463 +H8F H 0.8175 0.6175 1.0537 +N1G N 0.2153(2) 0.3475(3) 0.8411(3) +N1B N 0.2847(2) -0.1525(3) 0.3411(3) +N1E N 0.3475(3) 0.7847(2) 1.1589(3) +N1A N 0.8475(3) 0.7153(2) 0.6589(3) +N1F N 0.7847(2) 0.6525(3) 0.8411(3) +N2G N 0.3397(2) 0.2217(2) 0.8397(3) +N2C N -0.1603(2) 0.2783(2) 0.3397(3) +N2D N 0.7783(2) 0.3397(2) 1.1603(3) +N2A N 0.7217(2) 0.8397(2) 0.6603(3) +N2F N 0.6603(2) 0.7783(2) 0.8397(3) +O1B O 0.5000 0.5000 0.2174(3) +O2A O 0.5188(2) 0.6295(2) 0.6821(3) +O2B O 0.3705(2) 0.5188(2) 0.3179(3) +O2C O 0.6295(2) 0.4812(2) 0.3179(3) +O3A O 0.3960(3) 0.6133(3) 0.8176(2) +O3B O 0.3867(3) 0.3960(3) 0.1824(2) +O3C O 0.6133(3) 0.6040(3) 0.1824(2) +O4A O 0.3795(2) 0.6310(2) 0.6232(2) +O4B O 0.3690(2) 0.3795(2) 0.3768(2) +O4C O 0.6310(2) 0.6205(2) 0.3768(2) +O5A O 0.6309(2) 0.5095(2) 0.6822(3) +O5C O 0.5095(2) 0.3691(2) 0.3178(3) +O5B O 0.4905(2) 0.6309(2) 0.3178(3) +O6A O 0.2284(2) 0.5668(3) 0.6246(3) +O6B O 0.4332(3) 0.2284(2) 0.3754(3) +O6C O 0.5668(3) 0.7716(2) 0.3754(3) +O7A O 0.6862(2) 0.5591(2) 0.5393(3) +O7C O 0.5591(2) 0.3138(2) 0.4607(3) +O7B O 0.4409(2) 0.6862(2) 0.4607(3) +O8C O 0.6798(2) 0.4272(2) 0.4630(3) +O8B O 0.3202(2) 0.5728(2) 0.4630(3) +O8A O 0.5728(2) 0.6798(2) 0.5370(3) +O9B O 0.2240(2) 0.4553(3) 0.3764(3) +O9C O 0.7760(2) 0.5447(3) 0.3764(3) +O9A O 0.4553(3) 0.7760(2) 0.6236(3) +O10G O 0.17154(19) 0.18134(19) 0.81781(17) +O10A O 0.68134(19) 0.67154(19) 0.68219(17) +O10C O 0.67154(19) 0.31866(19) 0.31781(17) +O10B O 0.32846(19) 0.68134(19) 0.31781(17) +O10F O 0.82846(19) 0.81866(19) 0.81781(17) +Br1 Br 0.0000 0.0000 0.0000 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Ni1 N1 1_555 1_555 +V1 O2 1_555 1_555 +V2 O4 1_555 1_555 +V3 O2 1_555 1_555 +V4 O1 1_555 1_555 +C1 H1 1_555 1_555 +C2 C1 1_555 1_555 +H2 C2 1_555 1_555 +C3 C2 1_555 1_555 +C4 H3 1_555 1_555 +C5 H4 1_555 1_555 +C6 C5 1_555 1_555 +H5 C6 1_555 1_555 +C7 C3 1_555 1_555 +C8 H6 1_555 1_555 +C9 C7 1_555 1_555 +H7 C9 1_555 1_555 +C10 C3 1_555 1_555 +H8 C10 1_555 1_555 +N1 C1 1_555 1_555 +N2 Ni1 1_555 1_555 +O1 V4A 1_555 1_555 +O2 V4 1_555 1_555 +O3 V4 1_555 1_555 +O4 V3 1_555 1_555 +O5 V1 1_555 1_555 +O6 V2 1_555 1_555 +O7 V1 1_555 1_555 +O8 V1 1_555 1_555 +O9 V3 1_555 1_555 +O10 Ni1 1_555 1_555 +Ni1C N2C 1_555 1_555 +Ni1B N1B 1_555 1_555 +Ni1B_2 N1E 1_555 1_555 +Ni1C_2 N2D 1_555 1_555 +Ni1A N1A 1_555 1_555 +Ni1C_3 O10C 1_555 1_555 +Ni1B_3 O10B 1_555 1_555 +V1A O2A 1_555 1_555 +V1C O2C 1_555 1_555 +V1B O2B 1_555 1_555 +V2A O5 1_555 1_555 +V2B O8 1_555 1_555 +V2C O4C 1_555 1_555 +V3B O7 1_555 1_555 +V3C O2C 1_555 1_555 +V3A O2A 1_555 1_555 +V4A O5 1_555 1_555 +V4B O1B 1_555 1_555 +V4C O1B 1_555 1_555 +C1B H1B 1_555 1_555 +C1E H1E 1_555 1_555 +C1F H1F 1_555 1_555 +C2B C1B 1_555 1_555 +C2E C1E 1_555 1_555 +C2F C1F 1_555 1_555 +H2B C2B 1_555 1_555 +H2E C2E 1_555 1_555 +H2F C2F 1_555 1_555 +C3B C2B 1_555 1_555 +C3E C2E 1_555 1_555 +C3F C2F 1_555 1_555 +C4B H3B 1_555 1_555 +C4E H3E 1_555 1_555 +C4F H3F 1_555 1_555 +C5B N2 1_555 1_555 +C5F H4F 1_555 1_555 +C5E H4E 1_555 1_555 +H4B C5B 1_555 1_555 +C6B C5B 1_555 1_555 +C6F C5F 1_555 1_555 +C6E C5E 1_555 1_555 +H5B C6B 1_555 1_555 +H5F C6F 1_555 1_555 +H5E C6E 1_555 1_555 +C7B C3B 1_555 1_555 +C7F C3F 1_555 1_555 +C7E C3E 1_555 1_555 +C8B N2 1_555 1_555 +C8F H6F 1_555 1_555 +C8E H6E 1_555 1_555 +H6B C8B 1_555 1_555 +C9B C7B 1_555 1_555 +C9F C7F 1_555 1_555 +C9E C7E 1_555 1_555 +H7B C9B 1_555 1_555 +H7F C9F 1_555 1_555 +H7E C9E 1_555 1_555 +C10B C3B 1_555 1_555 +C10E C3E 1_555 1_555 +C10F C3F 1_555 1_555 +H8B C10B 1_555 1_555 +H8E C10E 1_555 1_555 +H8F C10F 1_555 1_555 +N1G Ni1 1_555 1_555 +N1B C1B 1_555 1_555 +N1E C1E 1_555 1_555 +N1F Ni1A 1_555 1_555 +N2G Ni1 1_555 1_555 +N2C C5 1_555 1_555 +N2D C5F 1_555 1_555 +N2A Ni1A 1_555 1_555 +N2F Ni1A 1_555 1_555 +O2A V4A 1_555 1_555 +O2B V3B 1_555 1_555 +O2C V4C 1_555 1_555 +O3A V4A 1_555 1_555 +O3B V4B 1_555 1_555 +O3C V4C 1_555 1_555 +O4A V2A 1_555 1_555 +O4B V2B 1_555 1_555 +O4C V3C 1_555 1_555 +O5A V2 1_555 1_555 +O5C V1C 1_555 1_555 +O5B V1B 1_555 1_555 +O6A V2A 1_555 1_555 +O6B V2B 1_555 1_555 +O6C V2C 1_555 1_555 +O7A V2 1_555 1_555 +O7C V3 1_555 1_555 +O7B V1B 1_555 1_555 +O8C V2 1_555 1_555 +O8B V1B 1_555 1_555 +O8A V1A 1_555 1_555 +O9B V3B 1_555 1_555 +O9C V3C 1_555 1_555 +O9A V3A 1_555 1_555 +O10G Ni1 1_555 1_555 +O10A Ni1A 1_555 1_555 +O10C V1C 1_555 1_555 +O10B V1B 1_555 1_555 +O10F Ni1A 1_555 1_555 +V1 O10 1_555 1_555 +V3 O8 1_555 1_555 +V4 O4 1_555 1_555 +V4 O5A 1_555 1_555 +C4 C10 1_555 1_555 +C4 N1 1_555 1_555 +C6 C7 1_555 1_555 +C8 C9 1_555 1_555 +C8 N2C 1_555 1_555 +O7 V2A 1_555 1_555 +V1A O5A 1_555 1_555 +V1A O7A 1_555 1_555 +V1A O10A 1_555 1_555 +V1C O7C 1_555 1_555 +V1C O8C 1_555 1_555 +V2A O8B 1_555 1_555 +V2B O5C 1_555 1_555 +V2B O7C 1_555 1_555 +V2C O5B 1_555 1_555 +V2C O7B 1_555 1_555 +V2C O8A 1_555 1_555 +V3B O4B 1_555 1_555 +V3B O8B 1_555 1_555 +V3C O7A 1_555 1_555 +V3C O8C 1_555 1_555 +V3A O4A 1_555 1_555 +V3A O7B 1_555 1_555 +V3A O8A 1_555 1_555 +V4A O4A 1_555 1_555 +V4B O2B 1_555 1_555 +V4B O4B 1_555 1_555 +V4B O5C 1_555 1_555 +V4C O4C 1_555 1_555 +V4C O5B 1_555 1_555 +C1F N1F 1_555 1_555 +C4B C10B 1_555 1_555 +C4B N1B 1_555 1_555 +C4E C10E 1_555 1_555 +C4E N1E 1_555 1_555 +C4F C10F 1_555 1_555 +C4F N1F 1_555 1_555 +C5E N2F 1_555 1_555 +C6B C7B 1_555 1_555 +C6F C7F 1_555 1_555 +C6E C7E 1_555 1_555 +C8B C9B 1_555 1_555 +C8F C9F 1_555 1_555 +C8F N2D 1_555 1_555 +C8E C9E 1_555 1_555 +C8E N2F 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/Ion/ANAGOO.cif b/notebooks/CoRE-MOF/structures/CR/Ion/ANAGOO.cif new file mode 100644 index 0000000..493be1b --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/Ion/ANAGOO.cif @@ -0,0 +1,317 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ANAGOO +_symmetry_cell_setting monoclinic +_symmetry_space_group_name_H-M 'C 2/c' +_symmetry_Int_Tables_number 15 +_space_group_name_Hall '-C 2yc' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,y,1/2-z +3 1/2+x,1/2+y,z +4 1/2-x,1/2+y,1/2-z +5 -x,-y,-z +6 x,-y,1/2+z +7 1/2-x,1/2-y,-z +8 1/2+x,1/2-y,1/2+z +_cell_length_a 18.821(4) +_cell_length_b 27.177(5) +_cell_length_c 17.704(4) +_cell_angle_alpha 90 +_cell_angle_beta 108.97(3) +_cell_angle_gamma 90 +_cell_volume 8563.75 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Cd1 Cd 0.5000 0.0000 1.0000 +O1 O 0.3897(2) 0.00603(13) 0.8951(2) +N1 N 0.1465(3) 0.32051(14) 1.3500(3) +N2 N 0.3232(3) 0.15107(15) 1.1675(3) +O2 O 0.1316(2) 0.37354(13) 1.2470(2) +O3 O 0.3062(3) 0.20173(16) 1.0630(2) +N3 N 0.4373(3) 0.05176(15) 1.0642(3) +O4 O 0.1541(3) 0.26699(15) 1.4498(3) +C1 C 0.2476(3) 0.21678(18) 1.2377(3) +O5 O 0.3385(3) 0.09843(16) 1.2704(3) +C2 C 0.1124(3) 0.35658(18) 1.3889(3) +C3 C 0.2960(3) 0.1937(2) 1.1257(3) +C4 C 0.2111(3) 0.25121(18) 1.2735(3) +C5 C 0.1521(3) 0.33363(19) 1.2754(3) +C6 C 0.1649(4) 0.27449(19) 1.3871(4) +C7 C 0.1860(3) 0.29639(18) 1.2352(3) +C8 C 0.3626(3) 0.11766(18) 1.1321(3) +C9 C 0.2015(4) 0.23900(19) 1.3471(3) +C10 C 0.3149(4) 0.1373(2) 1.2413(4) +C11 C 0.2558(3) 0.22879(18) 1.1627(3) +C12 C 0.1932(3) 0.3061(2) 1.1616(3) +H1 H 0.1750 0.3363 1.1353 +C13 C 0.2274(4) 0.2715(2) 1.1256(3) +H2 H 0.2307 0.2782 1.0742 +C14 C 0.4381(3) 0.12242(19) 1.1457(3) +H3 H 0.4656 0.1483 1.1783 +C15 C 0.2741(4) 0.1727(2) 1.2755(3) +C16 C 0.3667(3) 0.01122(17) 0.8209(4) +C17 C 0.4741(3) 0.08848(18) 1.1109(3) +H4 H 0.5266 0.0917 1.1208 +C18 C 0.3638(3) 0.0485(2) 1.0516(4) +H5 H 0.3370 0.0228 1.0179 +C19 C 0.4191(3) 0.00898(17) 0.7732(3) +H6 H 0.4711 0.0108 0.8092 +H7 H 0.4090 0.0367 0.7358 +H8 H 0.4115 -0.0220 0.7434 +C20 C 0.2623(5) 0.1615(2) 1.3471(4) +H9 H 0.2806 0.1313 1.3731 +N4 N 0.2940(3) 0.0193(2) 0.7843(3) +C21 C 0.2237(5) 0.1943(2) 1.3817(4) +H10 H 0.2133 0.1853 1.4289 +C22 C 0.3233(4) 0.0799(2) 1.0839(4) +H11 H 0.2709 0.0757 1.0735 +C23 C 0.2610(5) 0.0245(3) 0.6976(4) +H12 H 0.2951 0.0435 0.6771 +H13 H 0.2127 0.0417 0.6848 +H14 H 0.2531 -0.0081 0.6727 +C24 C 0.2415(5) 0.0227(5) 0.8291(6) +H15 H 0.2602 0.0031 0.8780 +H16 H 0.1923 0.0102 0.7963 +H17 H 0.2367 0.0572 0.8431 +C25 C 0.1247(3) 0.42145(19) 1.4812(3) +H18 H 0.1568 0.4414 1.5223 +C26 C 0.0069(3) 0.39852(18) 1.4049(4) +H19 H -0.0461 0.4022 1.3900 +C27 C 0.0366(3) 0.36151(19) 1.3681(4) +H20 H 0.0042 0.3403 1.3294 +C28 C 0.1572(3) 0.3860(2) 1.4459(4) +H21 H 0.2102 0.3826 1.4618 +N5 N 0.0510(2) 0.42859(14) 1.4601(3) +O1D O 0.6103(2) -0.00603(13) 1.1049(2) +N1D N 0.8535(3) -0.32051(14) 0.6500(3) +N2D N 0.6768(3) -0.15107(15) 0.8325(3) +O2D O 0.8684(2) -0.37354(13) 0.7530(2) +O3D O 0.6938(3) -0.20173(16) 0.9370(2) +N3D N 0.5627(3) -0.05176(15) 0.9358(3) +O4D O 0.8459(3) -0.26699(15) 0.5502(3) +C1D C 0.7524(3) -0.21678(18) 0.7623(3) +O5D O 0.6615(3) -0.09843(16) 0.7296(3) +C2D C 0.8876(3) -0.35658(18) 0.6111(3) +C3D C 0.7040(3) -0.1937(2) 0.8743(3) +C4D C 0.7889(3) -0.25121(18) 0.7265(3) +C5D C 0.8479(3) -0.33363(19) 0.7246(3) +C6D C 0.8351(4) -0.27449(19) 0.6129(4) +C7D C 0.8140(3) -0.29639(18) 0.7648(3) +C8D C 0.6374(3) -0.11766(18) 0.8679(3) +C9D C 0.7985(4) -0.23900(19) 0.6529(3) +C10D C 0.6851(4) -0.1373(2) 0.7587(4) +C11D C 0.7442(3) -0.22879(18) 0.8373(3) +C12D C 0.8068(3) -0.3061(2) 0.8384(3) +H1D H 0.8250 -0.3363 0.8647 +C13D C 0.7726(4) -0.2715(2) 0.8744(3) +H2D H 0.7693 -0.2782 0.9258 +C14D C 0.5619(3) -0.12242(19) 0.8543(3) +H3D H 0.5344 -0.1483 0.8217 +C15D C 0.7259(4) -0.1727(2) 0.7245(3) +C16D C 0.6333(3) -0.01122(17) 1.1791(4) +C17D C 0.5259(3) -0.08848(18) 0.8891(3) +H4D H 0.4734 -0.0917 0.8792 +C18D C 0.6362(3) -0.0485(2) 0.9484(4) +H5D H 0.6630 -0.0228 0.9821 +C19D C 0.5809(3) -0.00898(17) 1.2268(3) +H6D H 0.5289 -0.0108 1.1908 +H7D H 0.5910 -0.0367 1.2642 +H8D H 0.5885 0.0220 1.2566 +C20D C 0.7377(5) -0.1615(2) 0.6529(4) +H9D H 0.7194 -0.1313 0.6269 +N4D N 0.7060(3) -0.0193(2) 1.2157(3) +C21D C 0.7763(5) -0.1943(2) 0.6183(4) +H10D H 0.7867 -0.1853 0.5711 +C22D C 0.6767(4) -0.0799(2) 0.9161(4) +H11D H 0.7291 -0.0757 0.9265 +C23D C 0.7390(5) -0.0245(3) 1.3024(4) +H12D H 0.7049 -0.0435 1.3229 +H13D H 0.7873 -0.0417 1.3152 +H14D H 0.7469 0.0081 1.3273 +C24D C 0.7585(5) -0.0227(5) 1.1709(6) +H15D H 0.7398 -0.0031 1.1220 +H16D H 0.8077 -0.0102 1.2037 +H17D H 0.7633 -0.0572 1.1569 +C25D C 0.8753(3) -0.42145(19) 0.5188(3) +H18D H 0.8432 -0.4414 0.4777 +C26D C 0.9931(3) -0.39852(18) 0.5951(4) +H19D H 1.0461 -0.4022 0.6100 +C27D C 0.9634(3) -0.36151(19) 0.6319(4) +H20D H 0.9958 -0.3403 0.6706 +C28D C 0.8428(3) -0.3860(2) 0.5541(4) +H21D H 0.7898 -0.3826 0.5382 +N5D N 0.9490(2) -0.42859(14) 0.5399(3) +Cd1C Cd 0.0000 0.5000 1.5000 +Cd1C_2 Cd 1.0000 -0.5000 0.5000 +N5C N 0.4490(2) -0.07141(14) 1.0399(3) +N5G N 0.5510(2) 0.07141(14) 0.9601(3) +Cl1 Cl 0.15214(11) 0.05489(8) 0.47297(13) +O6 O 0.2118(3) 0.0216(3) 0.5015(4) +O7 O 0.1225(7) 0.0621(5) 0.5337(6) +O8 O 0.1713(5) 0.0970(4) 0.4494(9) +O9 O 0.0949(4) 0.0357(3) 0.4102(6) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Cd1 O1 1_555 1_555 +O1 C16 1_555 1_555 +N1 C2 1_555 1_555 +N2 C3 1_555 1_555 +O2 C5 1_555 1_555 +O3 C3 1_555 1_555 +N3 Cd1 1_555 1_555 +O4 C6 1_555 1_555 +C1 C4 1_555 1_555 +O5 C10 1_555 1_555 +C2 C27 1_555 1_555 +C3 C11 1_555 1_555 +C4 C7 1_555 1_555 +C5 N1 1_555 1_555 +C6 N1 1_555 1_555 +C7 C5 1_555 1_555 +C8 N2 1_555 1_555 +C9 C4 1_555 1_555 +C10 N2 1_555 1_555 +C11 C1 1_555 1_555 +C12 C7 1_555 1_555 +H1 C12 1_555 1_555 +C13 C11 1_555 1_555 +H2 C13 1_555 1_555 +C14 C8 1_555 1_555 +H3 C14 1_555 1_555 +C15 C1 1_555 1_555 +C16 C19 1_555 1_555 +C17 N3 1_555 1_555 +H4 C17 1_555 1_555 +C18 N3 1_555 1_555 +H5 C18 1_555 1_555 +C19 H6 1_555 1_555 +H7 C19 1_555 1_555 +H8 C19 1_555 1_555 +C20 C15 1_555 1_555 +H9 C20 1_555 1_555 +N4 C16 1_555 1_555 +C21 C9 1_555 1_555 +H10 C21 1_555 1_555 +C22 C8 1_555 1_555 +H11 C22 1_555 1_555 +C23 N4 1_555 1_555 +H12 C23 1_555 1_555 +H13 C23 1_555 1_555 +H14 C23 1_555 1_555 +C24 N4 1_555 1_555 +H15 C24 1_555 1_555 +H16 C24 1_555 1_555 +H17 C24 1_555 1_555 +C25 H18 1_555 1_555 +C26 H19 1_555 1_555 +C27 C26 1_555 1_555 +H20 C27 1_555 1_555 +C28 C2 1_555 1_555 +H21 C28 1_555 1_555 +N5 C25 1_555 1_555 +Cl1 O6 1_555 1_555 +O7 Cl1 1_555 1_555 +O8 Cl1 1_555 1_555 +O9 Cl1 1_555 1_555 +O1D Cd1 1_555 1_555 +N1D C2D 1_555 1_555 +N2D C3D 1_555 1_555 +O2D C5D 1_555 1_555 +O3D C3D 1_555 1_555 +N3D Cd1 1_555 1_555 +O4D C6D 1_555 1_555 +C1D C4D 1_555 1_555 +O5D C10D 1_555 1_555 +C2D C27D 1_555 1_555 +C3D C11D 1_555 1_555 +C4D C7D 1_555 1_555 +C5D N1D 1_555 1_555 +C6D N1D 1_555 1_555 +C7D C5D 1_555 1_555 +C8D N2D 1_555 1_555 +C9D C4D 1_555 1_555 +C10D N2D 1_555 1_555 +C11D C1D 1_555 1_555 +C12D C7D 1_555 1_555 +H1D C12D 1_555 1_555 +C13D C11D 1_555 1_555 +H2D C13D 1_555 1_555 +C14D C8D 1_555 1_555 +H3D C14D 1_555 1_555 +C15D C1D 1_555 1_555 +C16D O1D 1_555 1_555 +C17D N3D 1_555 1_555 +H4D C17D 1_555 1_555 +C18D N3D 1_555 1_555 +H5D C18D 1_555 1_555 +C19D C16D 1_555 1_555 +H6D C19D 1_555 1_555 +H7D C19D 1_555 1_555 +H8D C19D 1_555 1_555 +C20D C15D 1_555 1_555 +H9D C20D 1_555 1_555 +N4D C16D 1_555 1_555 +C21D C9D 1_555 1_555 +H10D C21D 1_555 1_555 +C22D C8D 1_555 1_555 +H11D C22D 1_555 1_555 +C23D N4D 1_555 1_555 +H12D C23D 1_555 1_555 +H13D C23D 1_555 1_555 +H14D C23D 1_555 1_555 +C24D N4D 1_555 1_555 +H15D C24D 1_555 1_555 +H16D C24D 1_555 1_555 +H17D C24D 1_555 1_555 +C25D H18D 1_555 1_555 +C26D H19D 1_555 1_555 +C27D C26D 1_555 1_555 +H20D C27D 1_555 1_555 +C28D C2D 1_555 1_555 +H21D C28D 1_555 1_555 +N5D C25D 1_555 1_555 +Cd1C N5 1_555 1_555 +Cd1C_2 N5D 1_555 1_555 +N5C Cd1 1_555 1_555 +N5G Cd1 1_555 1_555 +C6 C9 1_555 1_555 +C10 C15 1_555 1_555 +C12 C13 1_555 1_555 +C14 C17 1_555 1_555 +C18 C22 1_555 1_555 +C20 C21 1_555 1_555 +C25 C28 1_555 1_555 +C26 N5 1_555 1_555 +C6D C9D 1_555 1_555 +C10D C15D 1_555 1_555 +C12D C13D 1_555 1_555 +C14D C17D 1_555 1_555 +C18D C22D 1_555 1_555 +C20D C21D 1_555 1_555 +C25D C28D 1_555 1_555 +C26D N5D 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/Ion/AVAGIP.cif b/notebooks/CoRE-MOF/structures/CR/Ion/AVAGIP.cif new file mode 100644 index 0000000..610a76b --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/Ion/AVAGIP.cif @@ -0,0 +1,198 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_AVAGIP +_symmetry_cell_setting tetragonal +_symmetry_space_group_name_H-M 'I 41/a' +_symmetry_Int_Tables_number 88 +_space_group_name_Hall '-I 4ad' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 1/2-x,-y,1/2+z +3 3/4-y,1/4+x,1/4+z +4 3/4+y,3/4-x,3/4+z +5 1/2+x,1/2+y,1/2+z +6 -x,1/2-y,z +7 1/4-y,3/4+x,3/4+z +8 1/4+y,1/4-x,1/4+z +9 -x,-y,-z +10 1/2+x,y,1/2-z +11 1/4+y,3/4-x,3/4-z +12 1/4-y,1/4+x,1/4-z +13 1/2-x,1/2-y,1/2-z +14 x,1/2+y,-z +15 3/4+y,1/4-x,1/4-z +16 3/4-y,3/4+x,3/4-z +_cell_length_a 31.370(3) +_cell_length_b 31.370(3) +_cell_length_c 7.8467(13) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 7721.76 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +_atom_site_thermal_displace_type +Ag1 Ag 0.813897(10) 0.799467(10) -0.07647(4) 0.0465 Uani +O1 O 0.80826(14) 0.85799(12) -0.2749(5) 0.0807 Uani +H1 H 0.8242 0.8796 -0.2589 0.1210 Uiso +H2 H 0.7837 0.8630 -0.3164 0.1210 Uiso +N1 N 0.75126(10) 0.72461(11) 0.4862(5) 0.0438 Uani +N2 N 0.89850(10) 0.73337(10) 0.2317(5) 0.0434 Uani +N3 N 0.93303(11) 0.75465(11) 0.1682(5) 0.0459 Uani +N4 N 0.88425(9) 0.80214(9) 0.2315(4) 0.0347 Uani +N5 N 1.00853(11) 0.88563(10) -0.0568(4) 0.0418 Uani +N6 N 0.83095(10) 0.84852(10) 0.1408(4) 0.0387 Uani +C1 C 0.80955(13) 0.71238(13) 0.3003(6) 0.0447 Uani +H3 H 0.8228 0.6947 0.2214 0.0540 Uiso +C2 C 0.77243(13) 0.70055(13) 0.3729(6) 0.0483 Uani +H4 H 0.7609 0.6743 0.3429 0.0580 Uiso +C3 C 0.76859(12) 0.76199(13) 0.5250(5) 0.0423 Uani +H5 H 0.7542 0.7794 0.6018 0.0510 Uiso +C4 C 0.80637(12) 0.77640(13) 0.4587(5) 0.0407 Uani +H6 H 0.8173 0.8028 0.4907 0.0490 Uiso +C5 C 0.82787(12) 0.75120(12) 0.3440(5) 0.0360 Uani +C6 C 0.86923(11) 0.76181(11) 0.2695(5) 0.0358 Uani +C7 C 0.92423(12) 0.79558(12) 0.1669(5) 0.0382 Uani +C8 C 0.95247(12) 0.82765(12) 0.0938(5) 0.0374 Uani +C9 C 0.99610(13) 0.82084(13) 0.0964(5) 0.0430 Uani +H7 H 1.0073 0.7967 0.1490 0.0520 Uiso +C10 C 1.02266(12) 0.84995(13) 0.0207(6) 0.0432 Uani +H8 H 1.0519 0.8448 0.0229 0.0520 Uiso +C11 C 0.96662(13) 0.89173(13) -0.0586(6) 0.0453 Uani +H9 H 0.9562 0.9161 -0.1116 0.0550 Uiso +C12 C 0.93771(13) 0.86422(13) 0.0130(6) 0.0440 Uani +H10 H 0.9087 0.8700 0.0075 0.0530 Uiso +C13 C 0.86215(11) 0.84191(11) 0.2503(5) 0.0348 Uani +C14 C 0.87489(15) 0.87022(14) 0.3725(6) 0.0483 Uani +H11 H 0.8973 0.8641 0.4463 0.0580 Uiso +C15 C 0.85297(18) 0.90833(16) 0.3814(7) 0.0617 Uani +H12 H 0.8601 0.9285 0.4635 0.0740 Uiso +C16 C 0.82096(16) 0.91611(14) 0.2696(8) 0.0610 Uani +H13 H 0.8063 0.9419 0.2727 0.0730 Uiso +C17 C 0.81049(15) 0.88571(14) 0.1526(7) 0.0543 Uani +H14 H 0.7881 0.8911 0.0779 0.0650 Uiso +Ag1J Ag 1.049467(10) 0.936103(10) -0.17353(4) 0.0465 Uani +Ag1L Ag 0.686103(10) 0.700533(10) 0.57647(4) 0.0465 Uani +N1L N 0.74874(10) 0.77539(11) 0.0138(5) 0.0438 Uani +N5O N 0.86437(10) 0.75853(11) -0.1932(4) 0.0418 Uani +N7 N 0.7940(2) 0.1256(2) 0.0689(9) 0.0963 Uani +O2 O 0.7673(3) 0.1325(4) -0.0256(15) 0.2230 Uani +O3 O 0.7800(3) 0.1381(4) 0.2077(13) 0.2017 Uani +O4 O 0.83154(18) 0.1237(2) 0.0339(9) 0.1267 Uani +loop_ +_atom_site_aniso_label +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_23 +_atom_site_aniso_U_13 +_atom_site_aniso_U_12 +Ag1 0.0402(2) 0.0446(2) 0.0546(3) -0.00623(14) 0.00661(14) 0.00275(12) +O1 0.101(3) 0.060(2) 0.081(3) 0.012(2) -0.023(2) -0.012(2) +N1 0.0384 0.0419 0.051 0.0028 0.0022 -0.0039 +N2 0.0383(18) 0.0339(16) 0.058(2) 0.0110(16) 0.0043(16) 0.0012(14) +N3 0.0381(18) 0.0367(18) 0.063(2) 0.0095(16) 0.0100(16) 0.0053(14) +N4 0.0325(16) 0.0305(15) 0.0410(16) 0.0042(13) 0.0018(13) -0.0015(12) +N5 0.0393 0.0389 0.0473 0.0026 0.0066 -0.007 +N6 0.0333(17) 0.0339(17) 0.0489(18) -0.0025(14) -0.0011(14) 0.0037(13) +C1 0.039(2) 0.037(2) 0.058(2) -0.0028(19) 0.0043(19) -0.0007(17) +C2 0.039 0.035 0.071 -0.003 0.007 -0.0041 +C3 0.038 0.046 0.043 -0.0046 0.0011 -0.0024 +C4 0.041(2) 0.039(2) 0.042(2) -0.0008(17) -0.0018(17) -0.0059(16) +C5 0.0347(19) 0.0303(18) 0.043(2) 0.0077(15) -0.0027(16) 0.0024(15) +C6 0.0339(19) 0.0324(18) 0.041(2) 0.0051(15) -0.0012(16) 0.0007(15) +C7 0.0305(18) 0.038(2) 0.046(2) 0.0065(17) -0.0001(16) 0.0007(15) +C8 0.0333(19) 0.035(2) 0.044(2) 0.0007(16) 0.0045(16) -0.0009(16) +C9 0.036 0.041 0.052 0.0056 0.0012 0.0055 +C10 0.0327 0.043 0.054 0.0037 0.0066 0.0025 +C11 0.037 0.041 0.058 0.0119 0.003 0.0037 +C12 0.0319 0.044 0.056 0.01 0.0017 0.0024 +C13 0.0327(18) 0.0296(18) 0.042(2) 0.0031(15) 0.0065(16) -0.0025(14) +C14 0.051(2) 0.044(2) 0.050(2) -0.0037(19) -0.007(2) -0.0064(19) +C15 0.069(3) 0.045(3) 0.071(3) -0.018(2) 0.004(3) -0.006(2) +C16 0.061(3) 0.035(2) 0.087(4) -0.008(2) 0.012(3) 0.005(2) +C17 0.047(2) 0.043(2) 0.073(3) -0.001(2) -0.004(2) 0.0131(19) +Ag1J 0.0446 0.0402 0.0546 0.00661 0.00623 -0.00275 +Ag1L 0.0402 0.0446 0.0546 -0.00623 0.00661 0.00275 +N1L 0.0384 0.0419 0.051 0.0028 0.0022 -0.0039 +N5O 0.0389 0.0393 0.0473 -0.0066 0.0026 0.007 +N7 0.066(4) 0.124(5) 0.099(5) -0.009(4) -0.007(3) -0.006(3) +O2 0.122(6) 0.326(14) 0.221(10) 0.091(10) -0.011(7) 0.042(7) +O3 0.162(8) 0.275(12) 0.168(8) -0.021(8) 0.029(7) 0.005(7) +O4 0.081(3) 0.135(5) 0.164(5) -0.073(4) -0.008(3) 0.005(3) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Ag1 O1 1_555 1_555 +O1 H1 1_555 1_555 +H2 O1 1_555 1_555 +N1 C2 1_555 1_555 +N2 N3 1_555 1_555 +N3 C7 1_555 1_555 +N4 C6 1_555 1_555 +N5 C10 1_555 1_555 +N6 Ag1 1_555 1_555 +C1 H3 1_555 1_555 +C2 C1 1_555 1_555 +H4 C2 1_555 1_555 +C3 N1 1_555 1_555 +H5 C3 1_555 1_555 +C4 C3 1_555 1_555 +H6 C4 1_555 1_555 +C5 C1 1_555 1_555 +C6 N2 1_555 1_555 +C7 N4 1_555 1_555 +C8 C7 1_555 1_555 +C9 C8 1_555 1_555 +H7 C9 1_555 1_555 +C10 C9 1_555 1_555 +H8 C10 1_555 1_555 +C11 N5 1_555 1_555 +H9 C11 1_555 1_555 +C12 C8 1_555 1_555 +H10 C12 1_555 1_555 +C13 N4 1_555 1_555 +C14 C13 1_555 1_555 +H11 C14 1_555 1_555 +C15 C14 1_555 1_555 +H12 C15 1_555 1_555 +C16 C15 1_555 1_555 +H13 C16 1_555 1_555 +C17 N6 1_555 1_555 +H14 C17 1_555 1_555 +N7 O2 1_555 1_555 +O3 N7 1_555 1_555 +O4 N7 1_555 1_555 +Ag1J N5 1_555 1_555 +Ag1L N1 1_555 1_555 +N1L Ag1 1_555 1_555 +N5O Ag1 1_555 1_555 +N6 C13 1_555 1_555 +C4 C5 1_555 1_555 +C5 C6 1_555 1_555 +C11 C12 1_555 1_555 +C16 C17 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/Ion/AVIVIK.cif b/notebooks/CoRE-MOF/structures/CR/Ion/AVIVIK.cif new file mode 100644 index 0000000..e59b402 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/Ion/AVIVIK.cif @@ -0,0 +1,289 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_AVIVIK +_symmetry_cell_setting tetragonal +_symmetry_space_group_name_H-M 'I 41/a m d' +_symmetry_Int_Tables_number 141 +_space_group_name_Hall '-I 4bd 2' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 1/4-y,3/4+x,1/4+z +3 1/4+y,1/4-x,3/4+z +4 1/4+y,3/4+x,1/4-z +5 1/2+x,1/2+y,1/2+z +6 3/4-y,1/4+x,3/4+z +7 3/4+y,3/4-x,1/4+z +8 3/4+y,1/4+x,3/4-z +9 1/2-x,-y,1/2+z +10 1/2-x,y,1/2-z +11 x,-y,-z +12 1/4-y,1/4-x,3/4-z +13 -x,1/2-y,z +14 -x,1/2+y,-z +15 1/2+x,1/2-y,1/2-z +16 3/4-y,3/4-x,1/4-z +17 -x,-y,-z +18 3/4+y,1/4-x,3/4-z +19 3/4-y,3/4+x,1/4-z +20 3/4-y,1/4-x,3/4+z +21 1/2-x,1/2-y,1/2-z +22 1/4+y,3/4-x,1/4-z +23 1/4-y,1/4+x,3/4-z +24 1/4-y,3/4-x,1/4+z +25 1/2+x,y,1/2-z +26 1/2+x,-y,1/2+z +27 -x,y,z +28 3/4+y,3/4+x,1/4+z +29 x,1/2+y,-z +30 x,1/2-y,z +31 1/2-x,1/2+y,1/2+z +32 1/4+y,1/4+x,3/4+z +_cell_length_a 22.975(5) +_cell_length_b 22.975(5) +_cell_length_c 34.298(7) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 18104.2 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +_atom_site_thermal_displace_type +Sb2 Sb 0.0000 0.2500 0.8750 0.0657 Uani +F4 F 0.0822(2) 0.2500 0.87487(17) 0.0767 Uani +F5 F 0.0000 0.2500 0.9291(2) 0.0747 Uani +F4G F 0.0000 0.3322(2) 0.87513(17) 0.0767 Uani +F4Z F -0.0822(2) 0.2500 0.87487(17) 0.0767 Uani +F4Q F 0.0000 0.1678(2) 0.87513(17) 0.0767 Uani +F5G F 0.0000 0.2500 0.8209(2) 0.0747 Uani +Sb3 Sb 0.2500 0.58339(19) 0.7500 0.1313 Uani +F6 F 0.1718(13) 0.5905(10) 0.7655(8) 0.1067 Uani +F7 F 0.2699(10) 0.5192(11) 0.7778(6) 0.2607 Uani +F8 F 0.2615(19) 0.637(2) 0.7819(12) 0.2400 Uani +F6I F 0.3282(13) 0.5905(10) 0.7345(8) 0.1067 Uani +F7I F 0.2301(10) 0.5192(11) 0.7222(6) 0.2607 Uani +F8I F 0.2385(19) 0.637(2) 0.7181(12) 0.2400 Uani +Ag1 Ag 0.33474(2) 0.08474(2) 0.6250 0.0535 Uani +N1 N 0.2326(2) 0.0877(3) 0.63622(17) 0.0643 Uani +C1 C 0.2143(3) 0.1207(4) 0.6653(2) 0.0810 Uani +H1 H 0.2425 0.1436 0.6785 0.0980 Uiso +C2 C 0.1585(3) 0.1245(4) 0.6779(2) 0.0820 Uani +H2 H 0.1486 0.1490 0.6992 0.0980 Uiso +C3 C 0.1158(3) 0.0917(3) 0.6589(2) 0.0543 Uani +C4 C 0.1347(3) 0.0559(3) 0.6289(2) 0.0637 Uani +H3 H 0.1077 0.0319 0.6155 0.0760 Uiso +C5 C 0.1927(3) 0.0551(3) 0.6187(2) 0.0700 Uani +H4 H 0.2048 0.0301 0.5982 0.0840 Uiso +C6 C 0.0548(3) 0.0937(3) 0.67088(18) 0.0507 Uani +S1 S 0.0000 0.08912(12) 0.63623(8) 0.0599 Uani +C7 C 0.0321(3) 0.0987(3) 0.70768(19) 0.0537 Uani +C8 C 0.0658(3) 0.0989(3) 0.74514(18) 0.0480 Uani +C9 C 0.0888(4) 0.0490(4) 0.7586(2) 0.0960 Uani +H5 H 0.0848 0.0140 0.7442 0.1150 Uiso +C10 C 0.1177(4) 0.0492(4) 0.7931(2) 0.0997 Uani +H6 H 0.1338 0.0134 0.8018 0.1190 Uiso +N2 N 0.1254(2) 0.0965(2) 0.81602(15) 0.0550 Uani +C11 C 0.1036(3) 0.1451(3) 0.80152(19) 0.0603 Uani +H7 H 0.1087 0.1801 0.8159 0.0720 Uiso +C12 C 0.0738(3) 0.1478(3) 0.7668(2) 0.0643 Uani +H8 H 0.0589 0.1840 0.7578 0.0770 Uiso +C6Z C -0.0548(3) 0.0937(3) 0.67088(18) 0.0507 Uani +C3Z C -0.1158(3) 0.0917(3) 0.6589(2) 0.0543 Uani +C2Z C -0.1585(3) 0.1245(4) 0.6779(2) 0.0820 Uani +C1Z C -0.2143(3) 0.1207(4) 0.6653(2) 0.0810 Uani +N1Z N -0.2326(2) 0.0877(3) 0.63622(17) 0.0643 Uani +C5Z C -0.1927(3) 0.0551(3) 0.6187(2) 0.0700 Uani +C4Z C -0.1347(3) 0.0559(3) 0.6289(2) 0.0637 Uani +H3Z H -0.1077 0.0319 0.6155 0.0760 Uiso +H4Z H -0.2048 0.0301 0.5982 0.0840 Uiso +H1Z H -0.2425 0.1436 0.6785 0.0980 Uiso +H2Z H -0.1486 0.1490 0.6992 0.0980 Uiso +C7Z C -0.0321(3) 0.0987(3) 0.70768(19) 0.0537 Uani +C8Z C -0.0658(3) 0.0989(3) 0.74514(18) 0.0480 Uani +C9Z C -0.0888(4) 0.0490(4) 0.7586(2) 0.0960 Uani +H5Z H -0.0848 0.0140 0.7442 0.1150 Uiso +C10Z C -0.1177(4) 0.0492(4) 0.7931(2) 0.0997 Uani +H6Z H -0.1338 0.0134 0.8018 0.1190 Uiso +N2Z N -0.1254(2) 0.0965(2) 0.81602(15) 0.0550 Uani +C11Z C -0.1036(3) 0.1451(3) 0.80152(19) 0.0603 Uani +H7Z H -0.1087 0.1801 0.8159 0.0720 Uiso +C12Z C -0.0738(3) 0.1478(3) 0.7668(2) 0.0643 Uani +H8Z H -0.0589 0.1840 0.7578 0.0770 Uiso +N1C N 0.3377(3) -0.0174(2) 0.61378(17) 0.0643 Uani +N2B N 0.3465(2) 0.1246(2) 0.56602(15) 0.0550 Uani +N2I N 0.3746(2) 0.0965(2) 0.68398(15) 0.0550 Uani +Ag1Z Ag -0.33474(2) 0.08474(2) 0.6250 0.0535 Uani +Ag1A Ag 0.16526(2) 0.08474(2) 0.8750 0.0535 Uani +Ag1X Ag -0.16526(2) 0.08474(2) 0.8750 0.0535 Uani +Sb1 Sb 0.2500 0.2500 0.7500 0.0622 Uani +F1 F 0.2500 0.3309(2) 0.7500 0.0920 Uani +F2 F 0.2155(4) 0.2500 0.79849(18) 0.1127 Uani +F3 F 0.3216(3) 0.2500 0.7750(2) 0.1127 Uani +F1CA F 0.2500 0.1691(2) 0.7500 0.0920 Uani +F2T F 0.2845(4) 0.2500 0.70151(18) 0.1127 Uani +F3T F 0.1784(3) 0.2500 0.7250(2) 0.1127 Uani +loop_ +_atom_site_aniso_label +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_23 +_atom_site_aniso_U_13 +_atom_site_aniso_U_12 +Sb2 0.0689(6) 0.0689(6) 0.0593(9) 0.000 0.000 0.000 +F4 0.057(3) 0.099(4) 0.074(4) 0.000 0.004(3) 0.000 +F5 0.092(6) 0.074(6) 0.058(4) 0.000 0.000 0.000 +F4G 0.099 0.057 0.074 -0.004 0 0 +F4Z 0.057 0.099 0.074 0 -0.004 0 +F4Q 0.099 0.057 0.074 0.004 0 0 +F5G 0.074 0.092 0.058 0 0 0 +Sb3 0.179(5) 0.108(3) 0.107(3) 0.000 0.061(3) 0.000 +F6 0.176(13) 0.057(14) 0.087(18) 0.024(12) 0.051(15) 0.005(11) +F7 0.26(2) 0.32(2) 0.202(19) 0.169(17) 0.18(2) 0.17(2) +F8 0.23(3) 0.30(2) 0.19(4) -0.14(2) 0.17(3) -0.13(3) +F6I 0.176 0.057 0.087 -0.024 0.051 -0.005 +F7I 0.26 0.32 0.202 -0.169 0.18 -0.17 +F8I 0.23 0.3 0.19 0.14 0.17 0.13 +Ag1 0.0533(3) 0.0533(3) 0.0538(5) 0.0023(3) -0.0023(3) -0.0011(3) +N1 0.042(3) 0.086(5) 0.065(4) -0.022(3) 0.000(3) -0.006(3) +C1 0.056(4) 0.115(7) 0.072(5) -0.036(5) 0.013(4) -0.019(5) +C2 0.057(4) 0.097(6) 0.092(6) -0.046(5) 0.009(4) -0.010(4) +C3 0.043(3) 0.058(4) 0.062(4) -0.001(3) 0.007(3) -0.003(3) +C4 0.049(4) 0.077(5) 0.065(5) -0.020(4) 0.002(4) -0.013(4) +C5 0.051(4) 0.075(5) 0.084(5) -0.023(4) 0.008(4) 0.000(4) +C6 0.045(3) 0.056(4) 0.051(4) -0.007(3) 0.004(3) 0.001(3) +S1 0.0455(14) 0.0782(18) 0.0559(16) -0.0080(13) 0.000 0.000 +C7 0.048(4) 0.058(4) 0.055(4) -0.004(3) 0.003(3) 0.002(3) +C8 0.047(4) 0.053(4) 0.044(3) -0.008(3) -0.004(3) -0.003(3) +C9 0.162(9) 0.052(4) 0.074(6) -0.016(4) -0.054(6) 0.010(5) +C10 0.156(9) 0.054(5) 0.089(6) -0.008(4) -0.052(6) 0.024(5) +N2 0.062(4) 0.051(3) 0.052(3) 0.001(3) -0.002(3) 0.007(3) +C11 0.059(5) 0.060(4) 0.062(4) -0.014(4) -0.014(3) 0.007(3) +C12 0.077(5) 0.052(4) 0.064(4) 0.003(3) -0.020(4) 0.010(4) +C6Z 0.045 0.056 0.051 -0.007 -0.004 -0.001 +C3Z 0.043 0.058 0.062 -0.001 -0.007 0.003 +C2Z 0.057 0.097 0.092 -0.046 -0.009 0.01 +C1Z 0.056 0.115 0.072 -0.036 -0.013 0.019 +N1Z 0.042 0.086 0.065 -0.022 0 0.006 +C5Z 0.051 0.075 0.084 -0.023 -0.008 0 +C4Z 0.049 0.077 0.065 -0.02 -0.002 0.013 +C7Z 0.048 0.058 0.055 -0.004 -0.003 -0.002 +C8Z 0.047 0.053 0.044 -0.008 0.004 0.003 +C9Z 0.162 0.052 0.074 -0.016 0.054 -0.01 +C10Z 0.156 0.054 0.089 -0.008 0.052 -0.024 +N2Z 0.062 0.051 0.052 0.001 0.002 -0.007 +C11Z 0.059 0.06 0.062 -0.014 0.014 -0.007 +C12Z 0.077 0.052 0.064 0.003 0.02 -0.01 +N1C 0.086 0.042 0.065 0 0.022 -0.006 +N2B 0.051 0.062 0.052 0.002 0.001 -0.007 +N2I 0.062 0.051 0.052 -0.001 -0.002 -0.007 +Ag1Z 0.0533 0.0533 0.0538 0.0023 0.0023 0.0011 +Ag1A 0.0533 0.0533 0.0538 -0.0023 -0.0023 0.0011 +Ag1X 0.0533 0.0533 0.0538 -0.0023 0.0023 -0.0011 +Sb1 0.0881(8) 0.0424(6) 0.0561(6) 0.000 -0.0124(5) 0.000 +F1 0.167(7) 0.034(3) 0.075(4) 0.000 -0.021(4) 0.000 +F2 0.188(7) 0.078(5) 0.072(4) 0.000 0.007(4) 0.000 +F3 0.130(5) 0.068(4) 0.140(7) 0.000 -0.061(5) 0.000 +F1CA 0.167 0.034 0.075 0 -0.021 0 +F2T 0.188 0.078 0.072 0 0.007 0 +F3T 0.13 0.068 0.14 0 -0.061 0 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Sb1 F1 1_555 1_555 +F2 Sb1 1_555 1_555 +F3 Sb1 1_555 1_555 +Sb2 F4 1_555 1_555 +F5 Sb2 1_555 1_555 +Sb3 F6 1_555 1_555 +F7 Sb3 1_555 1_555 +F8 Sb3 1_555 1_555 +Ag1 N1 1_555 1_555 +N1 C1 1_555 1_555 +C1 H1 1_555 1_555 +C2 C1 1_555 1_555 +H2 C2 1_555 1_555 +C3 C2 1_555 1_555 +C4 C3 1_555 1_555 +H3 C4 1_555 1_555 +C5 N1 1_555 1_555 +H4 C5 1_555 1_555 +C6 C3 1_555 1_555 +S1 C6 1_555 1_555 +C7 C6 1_555 1_555 +C8 C7 1_555 1_555 +C9 C8 1_555 1_555 +H5 C9 1_555 1_555 +C10 C9 1_555 1_555 +H6 C10 1_555 1_555 +N2 C10 1_555 1_555 +C11 N2 1_555 1_555 +H7 C11 1_555 1_555 +C12 C8 1_555 1_555 +H8 C12 1_555 1_555 +F1CA Sb1 1_555 1_555 +F2T Sb1 1_555 1_555 +F3T Sb1 1_555 1_555 +F4G Sb2 1_555 1_555 +F4Z Sb2 1_555 1_555 +F4Q Sb2 1_555 1_555 +F5G Sb2 1_555 1_555 +F6I Sb3 1_555 1_555 +F7I Sb3 1_555 1_555 +F8I Sb3 1_555 1_555 +C6Z S1 1_555 1_555 +C3Z C6Z 1_555 1_555 +C2Z C3Z 1_555 1_555 +C1Z C2Z 1_555 1_555 +N1Z C1Z 1_555 1_555 +C5Z N1Z 1_555 1_555 +C4Z C3Z 1_555 1_555 +H3Z C4Z 1_555 1_555 +H4Z C5Z 1_555 1_555 +H1Z C1Z 1_555 1_555 +H2Z C2Z 1_555 1_555 +C7Z C7 1_555 1_555 +C8Z C7Z 1_555 1_555 +C9Z C8Z 1_555 1_555 +H5Z C9Z 1_555 1_555 +C10Z C9Z 1_555 1_555 +H6Z C10Z 1_555 1_555 +N2Z C10Z 1_555 1_555 +C11Z N2Z 1_555 1_555 +H7Z C11Z 1_555 1_555 +C12Z C8Z 1_555 1_555 +H8Z C12Z 1_555 1_555 +N1C Ag1 1_555 1_555 +N2B Ag1 1_555 1_555 +N2I Ag1 1_555 1_555 +Ag1Z N1Z 1_555 1_555 +Ag1A N2 1_555 1_555 +Ag1X N2Z 1_555 1_555 +C4 C5 1_555 1_555 +C11 C12 1_555 1_555 +C6Z C7Z 1_555 1_555 +C5Z C4Z 1_555 1_555 +C11Z C12Z 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/Ion/AVIVUW.cif b/notebooks/CoRE-MOF/structures/CR/Ion/AVIVUW.cif new file mode 100644 index 0000000..a5012be --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/Ion/AVIVUW.cif @@ -0,0 +1,269 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_AVIVUW +_symmetry_cell_setting tetragonal +_symmetry_space_group_name_H-M 'I 41/a m d' +_symmetry_Int_Tables_number 141 +_space_group_name_Hall '-I 4bd 2' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 1/4-y,3/4+x,1/4+z +3 1/4+y,1/4-x,3/4+z +4 1/4+y,3/4+x,1/4-z +5 1/2+x,1/2+y,1/2+z +6 3/4-y,1/4+x,3/4+z +7 3/4+y,3/4-x,1/4+z +8 3/4+y,1/4+x,3/4-z +9 1/2-x,-y,1/2+z +10 1/2-x,y,1/2-z +11 x,-y,-z +12 1/4-y,1/4-x,3/4-z +13 -x,1/2-y,z +14 -x,1/2+y,-z +15 1/2+x,1/2-y,1/2-z +16 3/4-y,3/4-x,1/4-z +17 -x,-y,-z +18 3/4+y,1/4-x,3/4-z +19 3/4-y,3/4+x,1/4-z +20 3/4-y,1/4-x,3/4+z +21 1/2-x,1/2-y,1/2-z +22 1/4+y,3/4-x,1/4-z +23 1/4-y,1/4+x,3/4-z +24 1/4-y,3/4-x,1/4+z +25 1/2+x,y,1/2-z +26 1/2+x,-y,1/2+z +27 -x,y,z +28 3/4+y,3/4+x,1/4+z +29 x,1/2+y,-z +30 x,1/2-y,z +31 1/2-x,1/2+y,1/2+z +32 1/4+y,1/4+x,3/4+z +_cell_length_a 22.963(5) +_cell_length_b 22.963(5) +_cell_length_c 34.546(14) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 18216.1 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +_atom_site_thermal_displace_type +P2 P 0.0000 0.2500 0.8750 0.0653 Uani +F4 F 0.0694(2) 0.2500 0.87491(15) 0.0833 Uani +F5 F 0.0000 0.2500 0.9215(2) 0.0777 Uani +F4G F 0.0000 0.3194(2) 0.87509(15) 0.0833 Uani +F5G F 0.0000 0.2500 0.8285(2) 0.0777 Uani +F4Z F -0.0694(2) 0.2500 0.87491(15) 0.0833 Uani +F4Q F 0.0000 0.1806(2) 0.87509(15) 0.0833 Uani +Ag1 Ag 0.333978(13) 0.083978(13) 0.6250 0.0431 Uani +N1 N 0.23307(16) 0.08930(18) 0.63810(14) 0.0563 Uani +C1 C 0.2155(2) 0.1227(3) 0.66703(17) 0.0700 Uani +H1 H 0.2433 0.1448 0.6800 0.0840 Uiso +C2 C 0.1588(2) 0.1267(3) 0.67894(17) 0.0650 Uani +H2 H 0.1491 0.1510 0.6995 0.0780 Uiso +C3 C 0.11565(18) 0.0943(2) 0.66027(14) 0.0473 Uani +C4 C 0.1343(2) 0.0603(2) 0.62941(16) 0.0610 Uani +H3 H 0.1078 0.0385 0.6152 0.0730 Uiso +C5 C 0.1926(2) 0.0593(3) 0.62018(17) 0.0613 Uani +H4 H 0.2042 0.0356 0.5997 0.0740 Uiso +C6 C 0.05417(17) 0.09645(19) 0.67219(14) 0.0463 Uani +S1 S 0.0000 0.09255(8) 0.63801(5) 0.0500 Uani +C7 C 0.03119(17) 0.10155(18) 0.70862(13) 0.0437 Uani +C8 C 0.06515(17) 0.10040(19) 0.74531(13) 0.0433 Uani +C9 C 0.0880(3) 0.0501(2) 0.75954(19) 0.0797 Uani +H5 H 0.0846 0.0160 0.7452 0.0950 Uiso +C10 C 0.1156(3) 0.0487(2) 0.79415(18) 0.0820 Uani +H6 H 0.1300 0.0131 0.8027 0.0990 Uiso +N2 N 0.12341(16) 0.09535(16) 0.81701(11) 0.0478 Uani +C11 C 0.1021(2) 0.1454(2) 0.80312(16) 0.0563 Uani +H7 H 0.1071 0.1791 0.8177 0.0680 Uiso +C12 C 0.0733(2) 0.1495(2) 0.76832(17) 0.0617 Uani +H8 H 0.0590 0.1853 0.7601 0.0740 Uiso +N1Z N -0.23307(16) 0.08930(18) 0.63810(14) 0.0563 Uani +C1Z C -0.2155(2) 0.1227(3) 0.66703(17) 0.0700 Uani +H1Z H -0.2433 0.1448 0.6800 0.0840 Uiso +C2Z C -0.1588(2) 0.1267(3) 0.67894(17) 0.0650 Uani +H2Z H -0.1491 0.1510 0.6995 0.0780 Uiso +C3Z C -0.11565(18) 0.0943(2) 0.66027(14) 0.0473 Uani +C4Z C -0.1343(2) 0.0603(2) 0.62941(16) 0.0610 Uani +H3Z H -0.1078 0.0385 0.6152 0.0730 Uiso +C5Z C -0.1926(2) 0.0593(3) 0.62018(17) 0.0613 Uani +H4Z H -0.2042 0.0356 0.5997 0.0740 Uiso +C6Z C -0.05417(17) 0.09645(19) 0.67219(14) 0.0463 Uani +C7Z C -0.03119(17) 0.10155(18) 0.70862(13) 0.0437 Uani +C8Z C -0.06515(17) 0.10040(19) 0.74531(13) 0.0433 Uani +C9Z C -0.0880(3) 0.0501(2) 0.75954(19) 0.0797 Uani +H5Z H -0.0846 0.0160 0.7452 0.0950 Uiso +C10Z C -0.1156(3) 0.0487(2) 0.79415(18) 0.0820 Uani +H6Z H -0.1300 0.0131 0.8027 0.0990 Uiso +C12Z C -0.0733(2) 0.1495(2) 0.76832(17) 0.0617 Uani +H8Z H -0.0590 0.1853 0.7601 0.0740 Uiso +N2Z N -0.12341(16) 0.09535(16) 0.81701(11) 0.0478 Uani +C11Z C -0.1021(2) 0.1454(2) 0.80312(16) 0.0563 Uani +H7Z H -0.1071 0.1791 0.8177 0.0680 Uiso +Ag1A Ag 0.166022(13) 0.083978(13) 0.8750 0.0431 Uani +Ag1X Ag -0.166022(13) 0.083978(13) 0.8750 0.0431 Uani +Ag1Z Ag -0.333978(13) 0.083978(13) 0.6250 0.0431 Uani +N1C N 0.33930(18) -0.01693(16) 0.61190(14) 0.0563 Uani +N2B N 0.34535(16) 0.12659(16) 0.56701(11) 0.0478 Uani +N2I N 0.37659(16) 0.09535(16) 0.68299(11) 0.0478 Uani +P1 P 0.2500 0.2500 0.7500 0.0545 Uani +F1 F 0.2500 0.1819(2) 0.7500 0.1457 Uani +F2 F 0.2163(5) 0.2500 0.7890(3) 0.1623 Uani +F3 F 0.3014(4) 0.2500 0.7790(3) 0.1727 Uani +F1CA F 0.2500 0.3181(2) 0.7500 0.1457 Uani +F2T F 0.2837(5) 0.2500 0.7110(3) 0.1623 Uani +F3T F 0.1986(4) 0.2500 0.7210(3) 0.1727 Uani +loop_ +_atom_site_aniso_label +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_23 +_atom_site_aniso_U_13 +_atom_site_aniso_U_12 +P2 0.0620(14) 0.0620(14) 0.072(3) 0.000 0.000 0.000 +F4 0.056(3) 0.099(4) 0.095(4) 0.000 0.000(2) 0.000 +F5 0.080(4) 0.080(4) 0.073(5) 0.000 0.000 0.000 +F4G 0.099 0.056 0.095 0 0 0 +F5G 0.08 0.08 0.073 0 0 0 +F4Z 0.056 0.099 0.095 0 0 0 +F4Q 0.099 0.056 0.095 0 0 0 +Ag1 0.0396(2) 0.0396(2) 0.0501(3) -0.00030(12) 0.00030(12) 0.00191(16) +N1 0.0350(19) 0.071(3) 0.063(3) -0.017(2) 0.0044(18) -0.0035(16) +C1 0.042(2) 0.088(4) 0.080(4) -0.030(3) 0.006(2) -0.016(2) +C2 0.046(2) 0.080(4) 0.069(3) -0.027(3) 0.015(2) -0.012(2) +C3 0.032(2) 0.057(2) 0.053(3) 0.000(2) 0.0025(18) -0.0017(17) +C4 0.039(2) 0.066(3) 0.078(4) -0.019(3) 0.004(2) -0.005(2) +C5 0.039(2) 0.073(3) 0.072(3) -0.026(3) 0.009(2) -0.003(2) +C6 0.032(2) 0.053(2) 0.054(3) -0.0075(19) -0.0064(18) -0.0021(17) +S1 0.0316(7) 0.0682(10) 0.0502(9) -0.0050(8) 0.000 0.000 +C7 0.035(2) 0.042(2) 0.054(3) 0.0012(18) 0.0004(18) -0.0022(16) +C8 0.0298(18) 0.051(2) 0.049(2) -0.0031(19) 0.0011(16) -0.0037(17) +C9 0.107(5) 0.049(3) 0.083(4) -0.016(3) -0.026(4) 0.016(3) +C10 0.120(5) 0.049(3) 0.077(4) -0.016(3) -0.033(4) 0.023(3) +N2 0.0448(19) 0.0495(19) 0.049(2) 0.0008(16) -0.0064(17) 0.0019(15) +C11 0.065(3) 0.041(2) 0.063(3) -0.003(2) -0.016(2) 0.005(2) +C12 0.065(3) 0.047(2) 0.073(3) 0.001(2) -0.025(3) 0.012(2) +N1Z 0.035 0.071 0.063 -0.017 -0.0044 0.0035 +C1Z 0.042 0.088 0.08 -0.03 -0.006 0.016 +C2Z 0.046 0.08 0.069 -0.027 -0.015 0.012 +C3Z 0.032 0.057 0.053 0 -0.0025 0.0017 +C4Z 0.039 0.066 0.078 -0.019 -0.004 0.005 +C5Z 0.039 0.073 0.072 -0.026 -0.009 0.003 +C6Z 0.032 0.053 0.054 -0.0075 0.0064 0.0021 +C7Z 0.035 0.042 0.054 0.0012 -0.0004 0.0022 +C8Z 0.0298 0.051 0.049 -0.0031 -0.0011 0.0037 +C9Z 0.107 0.049 0.083 -0.016 0.026 -0.016 +C10Z 0.12 0.049 0.077 -0.016 0.033 -0.023 +C12Z 0.065 0.047 0.073 0.001 0.025 -0.012 +N2Z 0.0448 0.0495 0.049 0.0008 0.0064 -0.0019 +C11Z 0.065 0.041 0.063 -0.003 0.016 -0.005 +Ag1A 0.0396 0.0396 0.0501 0.0003 0.0003 -0.00191 +Ag1X 0.0396 0.0396 0.0501 0.0003 -0.0003 0.00191 +Ag1Z 0.0396 0.0396 0.0501 -0.0003 -0.0003 -0.00191 +N1C 0.071 0.035 0.063 -0.0044 0.017 -0.0035 +N2B 0.0495 0.0448 0.049 0.0064 0.0008 -0.0019 +N2I 0.0448 0.0495 0.049 -0.0008 -0.0064 -0.0019 +P1 0.0700(16) 0.0366(11) 0.0570(15) 0.000 -0.0069(12) 0.000 +F1 0.284(9) 0.041(2) 0.112(5) 0.000 -0.089(6) 0.000 +F2 0.221(10) 0.125(6) 0.141(7) 0.000 0.071(7) 0.000 +F3 0.195(8) 0.056(3) 0.267(10) 0.000 -0.170(8) 0.000 +F1CA 0.284 0.041 0.112 0 -0.089 0 +F2T 0.221 0.125 0.141 0 0.071 0 +F3T 0.195 0.056 0.267 0 -0.17 0 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +P1 F1 1_555 1_555 +F2 P1 1_555 1_555 +F3 P1 1_555 1_555 +P2 F4 1_555 1_555 +F5 P2 1_555 1_555 +Ag1 N1 1_555 1_555 +N1 C1 1_555 1_555 +C1 H1 1_555 1_555 +C2 C1 1_555 1_555 +H2 C2 1_555 1_555 +C3 C2 1_555 1_555 +C4 C3 1_555 1_555 +H3 C4 1_555 1_555 +C5 N1 1_555 1_555 +H4 C5 1_555 1_555 +C6 C3 1_555 1_555 +S1 C6 1_555 1_555 +C7 C6 1_555 1_555 +C8 C7 1_555 1_555 +C9 C8 1_555 1_555 +H5 C9 1_555 1_555 +C10 C9 1_555 1_555 +H6 C10 1_555 1_555 +N2 C10 1_555 1_555 +C11 N2 1_555 1_555 +H7 C11 1_555 1_555 +C12 C8 1_555 1_555 +H8 C12 1_555 1_555 +F1CA P1 1_555 1_555 +F2T P1 1_555 1_555 +F3T P1 1_555 1_555 +F4G P2 1_555 1_555 +F5G P2 1_555 1_555 +F4Z P2 1_555 1_555 +F4Q P2 1_555 1_555 +N1Z C1Z 1_555 1_555 +C1Z H1Z 1_555 1_555 +C2Z C1Z 1_555 1_555 +H2Z C2Z 1_555 1_555 +C3Z C2Z 1_555 1_555 +C4Z C3Z 1_555 1_555 +H3Z C4Z 1_555 1_555 +C5Z N1Z 1_555 1_555 +H4Z C5Z 1_555 1_555 +C6Z S1 1_555 1_555 +C7Z C7 1_555 1_555 +C8Z C7Z 1_555 1_555 +C9Z C8Z 1_555 1_555 +H5Z C9Z 1_555 1_555 +C10Z C9Z 1_555 1_555 +H6Z C10Z 1_555 1_555 +C12Z C8Z 1_555 1_555 +H8Z C12Z 1_555 1_555 +N2Z C10Z 1_555 1_555 +C11Z C12Z 1_555 1_555 +H7Z C11Z 1_555 1_555 +Ag1A N2 1_555 1_555 +Ag1X N2Z 1_555 1_555 +Ag1Z N1Z 1_555 1_555 +N1C Ag1 1_555 1_555 +N2B Ag1 1_555 1_555 +N2I Ag1 1_555 1_555 +C4 C5 1_555 1_555 +C11 C12 1_555 1_555 +C3Z C6Z 1_555 1_555 +C4Z C5Z 1_555 1_555 +C6Z C7Z 1_555 1_555 +N2Z C11Z 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/Ion/BAMKIM.cif b/notebooks/CoRE-MOF/structures/CR/Ion/BAMKIM.cif new file mode 100644 index 0000000..27d5267 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/Ion/BAMKIM.cif @@ -0,0 +1,192 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_BAMKIM +_symmetry_cell_setting monoclinic +_symmetry_space_group_name_H-M 'P 21/c' +_symmetry_Int_Tables_number 14 +_space_group_name_Hall '-P 2ybc' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,1/2+y,1/2-z +3 -x,-y,-z +4 x,1/2-y,1/2+z +_cell_length_a 9.6552(2) +_cell_length_b 17.1958(5) +_cell_length_c 20.8804(6) +_cell_angle_alpha 90 +_cell_angle_beta 94.231(2) +_cell_angle_gamma 90 +_cell_volume 3457.3 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Br1 Br 0.4043(3) 0.19710(13) 0.46669(11) +Cu1 Cu 0.29918(6) 0.49341(4) 0.52393(3) +Cu2 Cu 0.00104(6) 0.52158(4) 0.42825(3) +O1 O 0.3127(4) 0.4043(2) 0.5816(2) +O2 O 0.1072(4) 0.4027(3) 0.62553(19) +O3 O 0.0498(5) 0.0626(3) 0.8334(2) +O4 O -0.1190(4) 0.0676(3) 0.8986(2) +O5 O 0.1230(4) 0.4598(2) 0.48512(18) +H1 H 0.132(7) 0.4111(13) 0.484(3) +N1 N 0.2778(5) 0.5902(3) 0.4681(2) +N2 N 0.1499(5) 0.6031(3) 0.4365(2) +N3 N 0.2845(5) 0.7015(3) 0.4188(2) +N4 N 0.5799(5) 0.9327(3) 0.0566(2) +N5 N 0.4557(5) 0.9601(3) 0.0778(2) +N6 N 0.5776(5) 0.9125(3) 0.1592(2) +C1 C 0.3559(6) 0.6505(4) 0.4569(3) +H2 H 0.4475 0.6569 0.4731 +C2 C 0.1566(6) 0.6708(4) 0.4081(3) +H3 H 0.0835 0.6943 0.3839 +C3 C 0.3321(7) 0.7751(4) 0.3925(3) +H4 H 0.4060 0.7961 0.4215 +H5 H 0.2559 0.8120 0.3903 +C4 C 0.3847(6) 0.7665(4) 0.3263(3) +C5 C 0.3518(7) 0.7044(4) 0.2857(3) +H6 H 0.2947 0.6649 0.2990 +C6 C 0.4029(8) 0.7006(5) 0.2257(4) +H7 H 0.3800 0.6588 0.1987 +C7 C 0.4885(7) 0.7593(4) 0.2057(3) +H8 H 0.5235 0.7564 0.1655 +C8 C 0.5219(6) 0.8219(4) 0.2454(3) +C9 C 0.4686(6) 0.8263(4) 0.3054(3) +H9 H 0.4889 0.8690 0.3317 +C10 C 0.6187(7) 0.8857(5) 0.2264(3) +H10 H 0.6147 0.9291 0.2559 +H11 H 0.7134 0.8665 0.2288 +C11 C 0.6492(6) 0.9053(4) 0.1070(3) +H12 H 0.7373 0.8833 0.1069 +C12 C 0.4577(6) 0.9469(4) 0.1393(3) +H13 H 0.3868 0.9595 0.1653 +C13 C 0.2262(6) 0.3767(4) 0.6178(3) +C14 C 0.2767(8) 0.3068(5) 0.6566(4) +H14 H 0.3565 0.3223 0.6846 +H15 H 0.3079 0.2678 0.6273 +C15 C 0.1713(7) 0.2698(5) 0.6971(4) +C16 C 0.1549(8) 0.2976(5) 0.7588(5) +H16 H 0.2075 0.3396 0.7749 +C17 C 0.0598(9) 0.2625(5) 0.7960(4) +H17 H 0.0517 0.2808 0.8374 +C18 C -0.0208(7) 0.2033(5) 0.7748(4) +C19 C -0.0048(8) 0.1755(5) 0.7143(5) +H18 H -0.0590 0.1338 0.6989 +C20 C 0.0913(8) 0.2084(5) 0.6751(4) +H19 H 0.1006 0.1885 0.6342 +C21 C -0.1205(8) 0.1643(5) 0.8171(5) +H20 H -0.2033 0.1490 0.7911 +H21 H -0.1478 0.2012 0.8490 +C22 C -0.0574(7) 0.0929(4) 0.8511(3) +Cu1A Cu -0.29918(6) -0.00659(4) 0.97607(3) +Cu1A_2 Cu 0.70082(6) 0.99341(4) -0.02393(3) +Cu1C Cu 0.29918(6) 1.00659(4) 0.02393(3) +Cu2B Cu -0.00104(6) 0.47842(4) 0.57175(3) +Cu2C Cu 0.00104(6) -0.02158(4) 0.92825(3) +O2B O -0.1072(4) 0.5973(3) 0.37447(19) +O3C O 0.0498(5) 0.4374(3) 0.3334(2) +O4A O 0.1190(4) 0.5676(3) 0.6014(2) +O4C O -0.1190(4) 0.4324(3) 0.3986(2) +O5B O -0.1230(4) 0.5402(2) 0.51488(18) +N4A N 0.4201(5) 0.4327(3) 0.4434(2) +N5C N 0.4557(5) 0.5399(3) 0.5778(2) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Cu1 O1 1_555 1_555 +Cu2 O5 1_555 1_555 +O1 C13 1_555 1_555 +O2 C13 1_555 1_555 +O3 C22 1_555 1_555 +O4 C22 1_555 1_555 +O5 Cu1 1_555 1_555 +H1 O5 1_555 1_555 +N1 Cu1 1_555 1_555 +N2 Cu2 1_555 1_555 +N3 C1 1_555 1_555 +N4 N5 1_555 1_555 +N5 C12 1_555 1_555 +N6 C10 1_555 1_555 +C1 N1 1_555 1_555 +H2 C1 1_555 1_555 +C2 N2 1_555 1_555 +H3 C2 1_555 1_555 +C3 N3 1_555 1_555 +H4 C3 1_555 1_555 +H5 C3 1_555 1_555 +C4 C3 1_555 1_555 +C5 C4 1_555 1_555 +H6 C5 1_555 1_555 +C6 C5 1_555 1_555 +H7 C6 1_555 1_555 +C7 C6 1_555 1_555 +H8 C7 1_555 1_555 +C8 C7 1_555 1_555 +C9 C4 1_555 1_555 +H9 C9 1_555 1_555 +C10 C8 1_555 1_555 +H10 C10 1_555 1_555 +H11 C10 1_555 1_555 +C11 N4 1_555 1_555 +H12 C11 1_555 1_555 +C12 N6 1_555 1_555 +H13 C12 1_555 1_555 +C13 C14 1_555 1_555 +C14 H14 1_555 1_555 +H15 C14 1_555 1_555 +C15 C14 1_555 1_555 +C16 C15 1_555 1_555 +H16 C16 1_555 1_555 +C17 C16 1_555 1_555 +H17 C17 1_555 1_555 +C18 C17 1_555 1_555 +C19 C18 1_555 1_555 +H18 C19 1_555 1_555 +C20 C15 1_555 1_555 +H19 C20 1_555 1_555 +C21 C18 1_555 1_555 +H20 C21 1_555 1_555 +H21 C21 1_555 1_555 +C22 C21 1_555 1_555 +Cu1A O4 1_555 1_555 +Cu1A_2 N4 1_555 1_555 +Cu1C N5 1_555 1_555 +Cu2B O2 1_555 1_555 +Cu2C O3 1_555 1_555 +O2B Cu2 1_555 1_555 +O3C Cu2 1_555 1_555 +O4A Cu1 1_555 1_555 +O4C Cu2 1_555 1_555 +O5B Cu2 1_555 1_555 +N4A Cu1 1_555 1_555 +N5C Cu1 1_555 1_555 +O4 Cu2C 1_555 1_555 +O5 Cu2B 1_555 1_555 +N1 N2 1_555 1_555 +N3 C2 1_555 1_555 +N6 C11 1_555 1_555 +C8 C9 1_555 1_555 +C19 C20 1_555 1_555 +Cu2B O4A 1_555 1_555 +Cu2B O5B 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/Ion/BELVAR.cif b/notebooks/CoRE-MOF/structures/CR/Ion/BELVAR.cif new file mode 100644 index 0000000..62a7446 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/Ion/BELVAR.cif @@ -0,0 +1,305 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_BELVAR +_symmetry_cell_setting monoclinic +_symmetry_space_group_name_H-M 'C 2/c' +_symmetry_Int_Tables_number 15 +_space_group_name_Hall '-C 2yc' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,y,1/2-z +3 1/2+x,1/2+y,z +4 1/2-x,1/2+y,1/2-z +5 -x,-y,-z +6 x,-y,1/2+z +7 1/2-x,1/2-y,-z +8 1/2+x,1/2-y,1/2+z +_cell_length_a 24.562(2) +_cell_length_b 15.9487(11) +_cell_length_c 32.901(3) +_cell_angle_alpha 90 +_cell_angle_beta 108.427(7) +_cell_angle_gamma 90 +_cell_volume 12227.6 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +C1 C 0.23541(19) 1.5352(3) 0.10083(15) +C2 C 0.2551(2) 1.6157(4) 0.09723(18) +H1 H 0.2906 1.6228 0.0918 +C3 C 0.2239(2) 1.6856(4) 0.10137(17) +H2 H 0.2382 1.7402 0.0993 +C4 C 0.17090(19) 1.6755(3) 0.10869(16) +C5 C 0.1401(2) 1.7533(3) 0.11576(16) +C6 C 0.1504(2) 1.5951(3) 0.11144(18) +H3 H 0.1144 1.5881 0.1161 +C7 C 0.1818(2) 1.5247(3) 0.10746(18) +H4 H 0.1673 1.4700 0.1092 +C8 C 0.24189(18) 1.3548(3) 0.08358(14) +C9 C 0.2264(2) 1.3320(3) 0.04047(15) +H5 H 0.2352 1.3680 0.0204 +C10 C 0.19814(19) 1.2568(3) 0.02683(15) +H6 H 0.1870 1.2424 -0.0027 +C11 C 0.18594(17) 1.2021(3) 0.05580(14) +C12 C 0.16308(18) 1.1139(3) 0.04170(15) +C13 C 0.1994(2) 1.2263(3) 0.09882(16) +H7 H 0.1896 1.1906 0.1185 +C14 C 0.2268(2) 1.3015(3) 0.11283(16) +H8 H 0.2354 1.3175 0.1420 +C15 C 0.32188(19) 1.4307(3) 0.15844(15) +C16 C 0.3724(2) 1.3840(4) 0.16938(16) +H9 H 0.3866 1.3647 0.1473 +C17 C 0.4029(2) 1.3649(4) 0.21215(17) +H10 H 0.4370 1.3323 0.2189 +C18 C 0.3830(2) 1.3938(4) 0.24447(15) +C19 C 0.4147(2) 1.3733(4) 0.29051(17) +C20 C 0.3322(2) 1.4399(5) 0.23393(17) +H11 H 0.3177 1.4583 0.2560 +C21 C 0.3024(2) 1.4592(4) 0.19158(17) +H12 H 0.2685 1.4922 0.1851 +C22 C 0.16264(19) 0.6654(3) -0.08773(15) +C23 C 0.1863(2) 0.6688(4) -0.04291(17) +H13 H 0.2116 0.6257 -0.0282 +C24 C 0.1732(2) 0.7339(4) -0.01992(17) +H14 H 0.1892 0.7347 0.0104 +C25 C 0.13671(19) 0.7988(3) -0.04075(15) +C26 C 0.1255(2) 0.8734(3) -0.01546(16) +C27 C 0.1132(2) 0.7960(3) -0.08487(16) +H15 H 0.0885 0.8400 -0.0994 +C28 C 0.1252(2) 0.7291(3) -0.10850(16) +H16 H 0.1078 0.7273 -0.1387 +C29 C 0.1521(2) 0.4855(3) -0.10519(16) +C30 C 0.1853(2) 0.4124(3) -0.09783(18) +H17 H 0.2243 0.4154 -0.0968 +C31 C 0.16240(19) 0.3359(3) -0.09200(17) +H18 H 0.1859 0.2872 -0.0864 +C32 C 0.10462(19) 0.3301(3) -0.09432(15) +C33 C 0.0798(2) 0.2456(3) -0.08979(16) +C34 C 0.0716(2) 0.4025(3) -0.10093(19) +H19 H 0.0326 0.3990 -0.1020 +C35 C 0.0945(2) 0.4805(3) -0.10599(17) +H20 H 0.0716 0.5296 -0.1099 +C36 C 0.1597(2) 0.5983(3) -0.17203(16) +C37 C 0.1988(3) 0.6197(5) -0.1938(2) +H21 H 0.2378 0.6301 -0.1779 +C38 C 0.1815(3) 0.6255(5) -0.2369(2) +H22 H 0.2087 0.6404 -0.2507 +C39 C 0.1253(3) 0.6104(4) -0.26153(19) +C40 C 0.1082(3) 0.6138(5) -0.3102(2) +C41 C 0.0854(3) 0.5923(5) -0.24127(19) +H23 H 0.0465 0.5828 -0.2577 +C42 C 0.1021(2) 0.5880(5) -0.19703(18) +H24 H 0.0740 0.5779 -0.1833 +C43 C -0.0238(2) 1.0736(3) -0.03997(16) +H25 H -0.0357 1.0547 -0.0167 +Mn1 Mn 0.10294(3) 1.05830(5) -0.05534(2) +Mn2 Mn 0.03786(3) 1.84904(5) 0.12555(2) +Mn3 Mn 0.15815(3) 1.93618(5) 0.08309(2) +O1 O 0.16561(14) 1.8224(2) 0.11937(11) +O2 O 0.08967(15) 1.7430(2) 0.11870(14) +O3 O 0.16332(14) 1.0905(2) 0.00535(10) +O4 O 0.14792(14) 1.0693(2) 0.06818(10) +O5 O 0.45717(17) 1.3246(3) 0.30063(12) +O6 O 0.39751(15) 1.4076(3) 0.31977(11) +O7 O 0.32362(13) 1.4703(2) 0.07728(10) +O8 O 0.14630(15) 0.8688(2) 0.02477(11) +O9 O 0.09344(13) 0.9313(2) -0.03655(11) +O10 O 0.11334(13) 0.1863(2) -0.07412(11) +O11 O 0.02540(14) 0.2412(2) -0.10374(14) +O12 O 0.1403(2) 0.6339(4) -0.32924(16) +O13 O 0.0533(3) 0.5922(5) -0.32972(15) +H26 H 0.0462 0.5952 -0.3564 +O14 O 0.24989(12) 0.5699(2) -0.09873(11) +O15 O 0.02796(13) 1.0914(2) -0.03172(11) +O16 O -0.06280(12) 1.0783(2) -0.07678(10) +O17 O 0.16809(18) 1.9971(3) 0.14697(12) +P1 P 0.28433(5) 1.44904(8) 0.10246(4) +P2 P 0.18601(5) 0.58053(8) -0.11474(4) +Cl1 Cl 0.02790(6) 1.02185(10) -0.12825(4) +H27 H 0.149(3) 1.961(4) 0.1605(19) +H28 H 0.198(2) 2.038(4) 0.1678(18) +Mn1F Mn 0.39706(3) 1.44170(5) 0.05534(2) +Mn1_2 Mn 0.10294(3) 0.05830(5) -0.05534(2) +Mn2C Mn 0.46214(3) 1.34904(5) 0.37445(2) +Mn2D Mn -0.03786(3) 0.15096(5) -0.12555(2) +Mn2D_2 Mn -0.03786(3) 1.15096(5) -0.12555(2) +Mn3_2 Mn 0.15815(3) 0.93618(5) 0.08309(2) +Mn3F Mn 0.34185(3) 0.56382(5) -0.08309(2) +Mn3D Mn -0.15815(3) 1.06382(5) -0.08309(2) +O4_2 O 0.14792(14) 2.0693(2) 0.06818(10) +O5C O 0.04283(17) 1.8246(3) 0.19937(12) +O6C O 0.10249(15) 1.9076(3) 0.18023(11) +O7F O 0.17638(13) 1.0297(2) -0.07728(10) +O8_2 O 0.14630(15) 1.8688(2) 0.02477(11) +O10_2 O 0.11334(13) 1.1863(2) -0.07412(11) +O11D O -0.02540(14) 1.7588(2) 0.10374(14) +O14F O 0.25011(12) 1.9301(2) 0.09873(11) +O16D O 0.06280(12) 1.9217(2) 0.07678(10) +Cl1D Cl -0.02790(6) 1.97815(10) 0.12825(4) +C44 C 0.0402(3) 0.1625(5) 0.0783(3) +H29 H 0.0308 0.1291 0.0520 +H30 H 0.0680 0.2060 0.0775 +H31 H 0.0052 0.1887 0.0806 +C45 C 0.0802(4) 0.1507(6) 0.1570(3) +H32 H 0.0961 0.1087 0.1793 +H33 H 0.0461 0.1762 0.1612 +H34 H 0.1090 0.1942 0.1586 +N1 N 0.0641(3) 0.1096(4) 0.1142(2) +H35 H 0.0964 0.0846 0.1111 +H36 H 0.0381 0.0677 0.1136 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +C1 C2 1_555 1_555 +C2 H1 1_555 1_555 +C3 C2 1_555 1_555 +H2 C3 1_555 1_555 +C4 C3 1_555 1_555 +C5 C4 1_555 1_555 +C6 C4 1_555 1_555 +H3 C6 1_555 1_555 +C7 C1 1_555 1_555 +H4 C7 1_555 1_555 +C8 C9 1_555 1_555 +C9 H5 1_555 1_555 +C10 C9 1_555 1_555 +H6 C10 1_555 1_555 +C11 C10 1_555 1_555 +C12 C11 1_555 1_555 +C13 C11 1_555 1_555 +H7 C13 1_555 1_555 +C14 C8 1_555 1_555 +H8 C14 1_555 1_555 +C15 C16 1_555 1_555 +C16 H9 1_555 1_555 +C17 C16 1_555 1_555 +H10 C17 1_555 1_555 +C18 C17 1_555 1_555 +C19 C18 1_555 1_555 +C20 C18 1_555 1_555 +H11 C20 1_555 1_555 +C21 C15 1_555 1_555 +H12 C21 1_555 1_555 +C22 C23 1_555 1_555 +C23 H13 1_555 1_555 +C24 C23 1_555 1_555 +H14 C24 1_555 1_555 +C25 C24 1_555 1_555 +C26 C25 1_555 1_555 +C27 C25 1_555 1_555 +H15 C27 1_555 1_555 +C28 C22 1_555 1_555 +H16 C28 1_555 1_555 +C29 C30 1_555 1_555 +C30 H17 1_555 1_555 +C31 C30 1_555 1_555 +H18 C31 1_555 1_555 +C32 C31 1_555 1_555 +C33 C32 1_555 1_555 +C34 C32 1_555 1_555 +H19 C34 1_555 1_555 +C35 C29 1_555 1_555 +H20 C35 1_555 1_555 +C36 C37 1_555 1_555 +C37 H21 1_555 1_555 +C38 C37 1_555 1_555 +H22 C38 1_555 1_555 +C39 C38 1_555 1_555 +C40 C39 1_555 1_555 +C41 C39 1_555 1_555 +H23 C41 1_555 1_555 +C42 C36 1_555 1_555 +H24 C42 1_555 1_555 +C43 H25 1_555 1_555 +Mn1 O3 1_555 1_555 +Mn2 O2 1_555 1_555 +Mn3 O1 1_555 1_555 +O1 C5 1_555 1_555 +O2 C5 1_555 1_555 +O3 C12 1_555 1_555 +O4 C12 1_555 1_555 +O5 C19 1_555 1_555 +O6 C19 1_555 1_555 +O7 P1 1_555 1_555 +O8 C26 1_555 1_555 +O9 C26 1_555 1_555 +O10 C33 1_555 1_555 +O11 C33 1_555 1_555 +O12 C40 1_555 1_555 +O13 C40 1_555 1_555 +H26 O13 1_555 1_555 +O14 P2 1_555 1_555 +O15 C43 1_555 1_555 +O16 C43 1_555 1_555 +O17 Mn3 1_555 1_555 +P1 C1 1_555 1_555 +P2 C22 1_555 1_555 +Cl1 Mn1 1_555 1_555 +H27 O17 1_555 1_555 +H28 O17 1_555 1_555 +C44 H29 1_555 1_555 +H30 C44 1_555 1_555 +H31 C44 1_555 1_555 +C45 H32 1_555 1_555 +H33 C45 1_555 1_555 +H34 C45 1_555 1_555 +N1 C44 1_555 1_555 +H35 N1 1_555 1_555 +H36 N1 1_555 1_555 +Mn1F O7 1_555 1_555 +Mn1_2 O10 1_555 1_555 +Mn2C O5 1_555 1_555 +Mn2D O11 1_555 1_555 +Mn2D_2 O16 1_555 1_555 +Mn3_2 O4 1_555 1_555 +Mn3F O14 1_555 1_555 +Mn3D O16 1_555 1_555 +O4_2 Mn3 1_555 1_555 +O5C Mn2 1_555 1_555 +O6C Mn2 1_555 1_555 +O7F Mn1 1_555 1_555 +O8_2 Mn3 1_555 1_555 +O10_2 Mn1 1_555 1_555 +O11D Mn2 1_555 1_555 +O14F Mn3 1_555 1_555 +O16D Mn2 1_555 1_555 +Cl1D Mn2 1_555 1_555 +C6 C7 1_555 1_555 +C8 P1 1_555 1_555 +C13 C14 1_555 1_555 +C15 P1 1_555 1_555 +C20 C21 1_555 1_555 +C27 C28 1_555 1_555 +C29 P2 1_555 1_555 +C34 C35 1_555 1_555 +C36 P2 1_555 1_555 +C41 C42 1_555 1_555 +Mn1 O9 1_555 1_555 +Mn1 O15 1_555 1_555 +Mn3 O16D 1_555 1_555 +O6 Mn2C 1_555 1_555 +O8 Mn3_2 1_555 1_555 +Cl1 Mn2D_2 1_555 1_555 +C45 N1 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/CR/Ion/BOPHIZ.cif b/notebooks/CoRE-MOF/structures/CR/Ion/BOPHIZ.cif new file mode 100644 index 0000000..9f7a814 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/CR/Ion/BOPHIZ.cif @@ -0,0 +1,530 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_BOPHIZ +_symmetry_cell_setting triclinic +_symmetry_space_group_name_H-M 'P -1' +_symmetry_Int_Tables_number 2 +_space_group_name_Hall '-P 1' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,-y,-z +_cell_length_a 11.2195(4) +_cell_length_b 15.8170(7) +_cell_length_c 18.0989(6) +_cell_angle_alpha 102.099(3) +_cell_angle_beta 96.385(3) +_cell_angle_gamma 98.947(3) +_cell_volume 3067.68 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +N2 N 0.5954(16) 0.6980(12) 0.1038(9) +H28 H 0.5727 0.7408 0.0827 +H29 H 0.6686 0.6902 0.0906 +C48 C 0.612(2) 0.7313(16) 0.1915(12) +H30 H 0.5823 0.7854 0.2040 +H31 H 0.6972 0.7410 0.2119 +H32 H 0.5674 0.6881 0.2132 +C49 C 0.5075(18) 0.6163(15) 0.0693(12) +H33 H 0.5095 0.6008 0.0153 +H34 H 0.4270 0.6249 0.0782 +H35 H 0.5287 0.5699 0.0920 +Cd1 Cd 0.73090(6) 0.25003(4) 0.63584(4) +Cd2 Cd 0.64148(6) 0.67881(4) 0.88470(4) +O1 O 1.5299(7) 0.2104(6) 0.5908(5) +O2 O 1.5441(7) 0.3506(6) 0.6376(5) +O3 O 0.9334(7) 0.1889(5) 0.6387(5) +O4 O 0.7735(7) 0.1349(5) 0.5502(5) +O5 O 0.6770(8) 0.1549(5) 0.7296(4) +O6 O 0.7603(6) 0.2937(4) 0.7647(4) +O7 O 0.4080(7) 0.2153(4) 1.0178(4) +O8 O 0.4365(8) 0.1925(5) 1.1326(4) +O9 O 0.8183(9) 0.3348(6) 0.5679(5) +O10 O 0.8114(9) 0.4498(7) 0.6510(5) +O11 O 0.7290(6) 0.6368(5) 0.7736(4) +O12 O 0.8446(7) 0.7364(5) 0.8691(4) +O13 O 0.4677(8) 0.5307(7) 0.7473(5) +O14 O 0.4638(7) 0.5926(6) 0.8671(5) +O15 O 0.1964(8) 0.3364(6) 0.9551(5) +O16 O 0.2700(7) 0.4221(5) 1.0681(5) +C1 C 1.3493(9) 0.2682(7) 0.5752(5) +C2 C 1.2709(8) 0.1873(6) 0.5638(6) +H1 H 1.3024 0.1391 0.5739 +C3 C 1.1462(8) 0.1769(6) 0.5375(5) +C4 C 1.1020(9) 0.2486(7) 0.5224(6) +H2 H 1.0191 0.2434 0.5060 +C5 C 1.1794(9) 0.3290(7) 0.5313(6) +H3 H 1.1481 0.3762 0.5189 +C6 C 1.3021(9) 0.3396(7) 0.5583(6) +H4 H 1.3528 0.3939 0.5652 +C7 C 1.0681(8) 0.0873(7) 0.5218(6) +C8 C 0.9482(9) 0.0696(7) 0.5364(6) +C9 C 0.8851(8) -0.0162(6) 0.5152(6) +H5 H 0.8060 -0.0271 0.5264 +C10 C 1.4839(9) 0.2772(8) 0.6036(6) +C11 C 0.8834(10) 0.1370(7) 0.5801(7) +C12 C 0.7175(9) 0.2223(6) 0.7805(5) +C13 C 0.7126(9) 0.2217(6) 0.8632(5) +C14 C 0.7805(10) 0.2908(6) 0.9212(5) +H6 H 0.8319 0.3366 0.9094 +C15 C 0.7698(10) 0.2898(7) 0.9958(6) +H7 H 0.8129 0.3364 1.0345 +C16 C 0.6965(9) 0.2213(6) 1.0148(5) +H8 H 0.6909 0.2222 1.0658 +C17 C 0.6311(8) 0.1512(6) 0.9580(5) +C18 C 0.6413(9) 0.1522(6) 0.8828(5) +H9 H 0.5992 0.1051 0.8442 +C19 C 0.5594(8) 0.0747(6) 0.9786(5) +C20 C 0.4771(9) 0.0832(6) 1.0301(5) +C21 C 0.4191(9) 0.0090(6) 1.0516(5) +H10 H 0.3649 0.0158 1.0869 +C22 C 0.4389(10) 0.1704(6) 1.0628(6) +C23 C 0.8459(10) 0.4135(7) 0.5938(6) +C24 C 0.9250(8) 0.4640(6) 0.5479(5) +C25 C 1.0070(8) 0.5440(6) 0.5781(5) +C26 C 1.0793(8) 0.5765(6) 0.5283(5) +H11 H 1.1343 0.6291 0.5478 +C27 C 1.0240(8) 0.5954(7) 0.6581(5) +C28 C 1.1396(9) 0.6225(7) 0.7011(6) +H12 H 1.2067 0.6066 0.6795 +C29 C 1.1573(10) 0.6723(8) 0.7752(6) +H13 H 1.2357 0.6904 0.8025 +C30 C 1.0595(10) 0.6951(8) 0.8087(6) +H14 H 1.0716 0.7283 0.8587 +C31 C 0.9426(9) 0.6688(7) 0.7680(5) +C32 C 0.9236(9) 0.6210(7) 0.6915(5) +H15 H 0.8458 0.6065 0.6633 +C33 C 0.8319(9) 0.6834(7) 0.8059(5) +C34 C 0.4201(10) 0.5419(8) 0.8055(7) +C35 C 0.2932(9) 0.4907(7) 0.8031(6) +C36 C 0.2308(10) 0.4360(8) 0.7357(7) +H16 H 0.2697 0.4260 0.6928 +C37 C 0.1118(11) 0.3963(9) 0.7315(7) +H17 H 0.0700 0.3607 0.6855 +C38 C 0.0537(10) 0.4086(8) 0.7950(6) +H18 H -0.0279 0.3835 0.7914 +C39 C 0.1179(9) 0.4590(7) 0.8646(6) +C40 C 0.2363(8) 0.4999(6) 0.8677(5) +H19 H 0.2790 0.5343 0.9140 +C41 C -0.0411(8) 0.5225(6) 0.9336(5) +H20 H -0.0693 0.5373 0.8886 +C42 C 0.0567(8) 0.4767(6) 0.9341(5) +C43 C 0.0968(8) 0.4539(6) 1.0036(6) +C44 C 0.1957(9) 0.3998(7) 1.0078(7) +O17 O 0.6860(9) 0.4496(6) 0.7941(8) +H21 H 0.7388 0.4952 0.8456 +H22 H 0.7429 0.3993 0.7917 +O18 O 0.5936(16) 0.5459(13) 0.5862(10) +N1 N 0.515(3) 0.6777(19) 0.5994(18) +C45 C 0.508(3) 0.587(2) 0.590(2) +C46 C 0.430(3) 0.604(2) 0.547(2) +H23 H 0.3470 0.5932 0.5576 +H24 H 0.4388 0.5931 0.4936 +C47 C 0.620(4) 0.746(3) 0.636(3) +H25 H 0.6086 0.7713 0.6876 +H26 H 0.6287 0.7912 0.6082 +H27 H 0.6928 0.7209 0.6380 +Cd3 Cd 0.63529(10) 0.49321(8) 0.69717(6) +O1A O 0.4701(7) -0.2104(6) 0.4092(5) +O2A O 0.4559(7) -0.3506(6) 0.3624(5) +O3A O 1.0666(7) -0.1889(5) 0.3613(5) +O4A O 1.2265(7) -0.1349(5) 0.4498(5) +C1A C 0.6507(9) -0.2682(7) 0.4248(5) +C2A C 0.7291(8) -0.1873(6) 0.4362(6) +H1A H 0.6976 -0.1391 0.4261 +C3A C 0.8538(8) -0.1769(6) 0.4625(5) +C4A C 0.8980(9) -0.2486(7) 0.4776(6) +H2A H 0.9809 -0.2434 0.4940 +C5A C 0.8206(9) -0.3290(7) 0.4687(6) +H3A H 0.8519 -0.3762 0.4811 +C6A C 0.6979(9) -0.3396(7) 0.4417(6) +H4A H 0.6472 -0.3939 0.4348 +C7A C 0.9319(8) -0.0873(7) 0.4782(6) +C8A C 1.0518(9) -0.0696(7) 0.4636(6) +C9A C 1.1149(8) 0.0162(6) 0.4848(6) +H5A H 1.1940 0.0271 0.4736 +C10A C 0.5161(9) -0.2772(8) 0.3964(6) +C11A C 1.1166(10) -0.1370(7) 0.4199(7) +O5A O 0.3230(8) -0.1549(5) 1.2704(4) +O6A O 0.2397(6) -0.2937(4) 1.2353(4) +O7A O 0.5920(7) -0.2153(4) 0.9822(4) +O8A O 0.5635(8) -0.1925(5) 0.8674(4) +C12A C 0.2825(9) -0.2223(6) 1.2195(5) +C13A C 0.2874(9) -0.2217(6) 1.1368(5) +C14A C 0.2195(10) -0.2908(6) 1.0788(5) +H6A H 0.1681 -0.3366 1.0906 +C15A C 0.2302(10) -0.2898(7) 1.0042(6) +H7A H 0.1871 -0.3364 0.9655 +C16A C 0.3035(9) -0.2213(6) 0.9852(5) +H8A H 0.3091 -0.2222 0.9342 +C17A C 0.3689(8) -0.1512(6) 1.0420(5) +C18A C 0.3587(9) -0.1522(6) 1.1172(5) +H9A H 0.4008 -0.1051 1.1558 +C19A C 0.4406(8) -0.0747(6) 1.0214(5) +C20A C 0.5229(9) -0.0832(6) 0.9699(5) +C21A C 0.5809(9) -0.0090(6) 0.9484(5) +H10A H 0.6351 -0.0158 0.9131 +C22A C 0.5611(10) -0.1704(6) 0.9372(6) +O9A O 1.1817(9) 0.6652(6) 0.4321(5) +O10A O 1.1886(9) 0.5502(7) 0.3490(5) +O11A O 1.2710(6) 0.3632(5) 0.2264(4) +O12A O 1.1554(7) 0.2636(5) 0.1309(4) +C23A C 1.1541(10) 0.5865(7) 0.4062(6) +C24A C 1.0750(8) 0.5360(6) 0.4521(5) +C25A C 0.9930(8) 0.4560(6) 0.4219(5) +C26A C 0.9207(8) 0.4235(6) 0.4717(5) +H11A H 0.8657 0.3709 0.4522 +C27A C 0.9760(8) 0.4046(7) 0.3419(5) +C28A C 0.8604(9) 0.3775(7) 0.2989(6) +H12A H 0.7933 0.3934 0.3205 +C29A C 0.8427(10) 0.3277(8) 0.2248(6) +H13A H 0.7643 0.3096 0.1975 +C30A C 0.9405(10) 0.3049(8) 0.1913(6) +H14A H 0.9284 0.2717 0.1413 +C31A C 1.0574(9) 0.3312(7) 0.2320(5) +C32A C 1.0764(9) 0.3790(7) 0.3085(5) +H15A H 1.1542 0.3935 0.3367 +C33A C 1.1681(9) 0.3166(7) 0.1941(5) +O13A O -0.4677(8) 0.4693(7) 1.2527(5) +O14A O -0.4638(7) 0.4074(6) 1.1329(5) +O15A O -0.1964(8) 0.6636(6) 1.0449(5) +O16A O -0.2700(7) 0.5779(5) 0.9319(5) +C34A C -0.4201(10) 0.4581(8) 1.1945(7) +C35A C -0.2932(9) 0.5093(7) 1.1969(6) +C36A C -0.2308(10) 0.5640(8) 1.2643(7) +H16A H -0.2697 0.5740 1.3072 +C37A C -0.1118(11) 0.6037(9) 1.2685(7) +H17A H -0.0700 0.6393 1.3145 +C38A C -0.0537(10) 0.5914(8) 1.2050(6) +H18A H 0.0279 0.6165 1.2086 +C39A C -0.1179(9) 0.5410(7) 1.1354(6) +C40A C -0.2363(8) 0.5001(6) 1.1323(5) +H19A H -0.2790 0.4657 1.0860 +C41A C 0.0411(8) 0.4775(6) 1.0664(5) +H20A H 0.0693 0.4627 1.1114 +C42A C -0.0567(8) 0.5233(6) 1.0659(5) +C43A C -0.0968(8) 0.5461(6) 0.9964(6) +C44A C -0.1957(9) 0.6002(7) 0.9922(7) +Cd2A Cd -0.64148(6) 0.32119(4) 1.11530(4) +O17A O -0.6860(9) 0.5504(6) 1.2059(8) +H21A H -0.7388 0.5048 1.1544 +H22A H -0.7429 0.6007 1.2083 +O18A O -0.5936(16) 0.4541(13) 1.4138(10) +N1A N -0.515(3) 0.3223(19) 1.4006(18) +C45A C -0.508(3) 0.413(2) 1.410(2) +C46A C -0.430(3) 0.396(2) 1.453(2) +H23A H -0.3470 0.4068 1.4424 +H24A H -0.4388 0.4069 1.5064 +C47A C -0.620(4) 0.254(3) 1.364(3) +H25A H -0.6086 0.2287 1.3124 +H26A H -0.6287 0.2088 1.3918 +H27A H -0.6928 0.2791 1.3620 +Cd3A Cd -0.63529(10) 0.50679(8) 1.30283(6) +Cd1_2 Cd 1.73090(6) 0.25003(4) 0.63584(4) +Cd1A Cd 0.26910(6) -0.25003(4) 0.36416(4) +Cd1A_2 Cd 0.26910(6) -0.25003(4) 1.36416(4) +Cd1A_3 Cd 1.26910(6) -0.25003(4) 0.36416(4) +Cd1A_4 Cd 1.26910(6) 0.74997(4) 0.36416(4) +Cd2_2 Cd -0.35852(6) 0.67881(4) 0.88470(4) +Cd2_3 Cd 0.64148(6) -0.32119(4) 0.88470(4) +Cd2A_2 Cd 0.35852(6) 0.32119(4) 1.11530(4) +Cd2A_3 Cd 1.35852(6) 0.32119(4) 0.11530(4) +O1_2 O 0.5299(7) 0.2104(6) 0.5908(5) +O2_2 O 0.5441(7) 0.3506(6) 0.6376(5) +O2A_2 O -0.5441(7) 0.6494(6) 1.3624(5) +O3_2 O 1.9334(7) 0.1889(5) 0.6387(5) +O4_2 O 1.7735(7) 0.1349(5) 0.5502(5) +O5_2 O 1.6770(8) 0.1549(5) 0.7296(4) +O6_2 O 1.7603(6) 0.2937(4) 0.7647(4) +O7_2 O -0.5920(7) 0.2153(4) 1.0178(4) +O7A_2 O 0.5920(7) 0.7847(4) 0.9822(4) +O8_2 O -0.5635(8) 0.1925(5) 1.1326(4) +O8A_2 O 0.5635(8) 0.8075(5) 0.8674(4) +O9_2 O 1.8183(9) 0.3348(6) 0.5679(5) +O10A_2 O -0.8114(9) 0.5502(7) 1.3490(5) +O11A_2 O -0.7290(6) 0.3632(5) 1.2264(4) +O12A_2 O -0.8446(7) 0.2636(5) 1.1309(4) +O16_2 O -0.7300(7) 0.4221(5) 1.0681(5) +O16A_2 O 0.7300(7) 0.5779(5) 0.9319(5) +Cd3_2 Cd 1.63529(10) 0.49321(8) 0.69717(6) +Cd3A_2 Cd 0.36471(10) -0.49321(8) 0.30283(6) +Cd3A_3 Cd 1.36471(10) 0.50679(8) 0.30283(6) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Cd1 O3 1_555 1_555 +Cd2 O11 1_555 1_555 +O1 C10 1_555 1_555 +O2 C10 1_555 1_555 +O3 C11 1_555 1_555 +O4 Cd1 1_555 1_555 +O5 Cd1 1_555 1_555 +O6 Cd1 1_555 1_555 +O7 C22 1_555 1_555 +O8 C22 1_555 1_555 +O9 Cd1 1_555 1_555 +O10 C23 1_555 1_555 +O11 C33 1_555 1_555 +O12 Cd2 1_555 1_555 +O13 C34 1_555 1_555 +O14 Cd2 1_555 1_555 +O15 C44 1_555 1_555 +O16 C44 1_555 1_555 +C1 C2 1_555 1_555 +C2 H1 1_555 1_555 +C3 C2 1_555 1_555 +C4 C3 1_555 1_555 +H2 C4 1_555 1_555 +C5 C4 1_555 1_555 +H3 C5 1_555 1_555 +C6 C1 1_555 1_555 +H4 C6 1_555 1_555 +C7 C3 1_555 1_555 +C8 C7 1_555 1_555 +C9 C8 1_555 1_555 +H5 C9 1_555 1_555 +C10 C1 1_555 1_555 +C11 O4 1_555 1_555 +C12 O5 1_555 1_555 +C13 C12 1_555 1_555 +C14 C13 1_555 1_555 +H6 C14 1_555 1_555 +C15 C14 1_555 1_555 +H7 C15 1_555 1_555 +C16 C15 1_555 1_555 +H8 C16 1_555 1_555 +C17 C16 1_555 1_555 +C18 C13 1_555 1_555 +H9 C18 1_555 1_555 +C19 C17 1_555 1_555 +C20 C19 1_555 1_555 +C21 C20 1_555 1_555 +H10 C21 1_555 1_555 +C22 C20 1_555 1_555 +C23 O9 1_555 1_555 +C24 C23 1_555 1_555 +C25 C24 1_555 1_555 +C26 C25 1_555 1_555 +H11 C26 1_555 1_555 +C27 C25 1_555 1_555 +C28 C27 1_555 1_555 +H12 C28 1_555 1_555 +C29 C28 1_555 1_555 +H13 C29 1_555 1_555 +C30 C29 1_555 1_555 +H14 C30 1_555 1_555 +C31 C30 1_555 1_555 +C32 C27 1_555 1_555 +H15 C32 1_555 1_555 +C33 O12 1_555 1_555 +C34 O14 1_555 1_555 +C35 C34 1_555 1_555 +C36 C35 1_555 1_555 +H16 C36 1_555 1_555 +C37 C36 1_555 1_555 +H17 C37 1_555 1_555 +C38 C37 1_555 1_555 +H18 C38 1_555 1_555 +C39 C38 1_555 1_555 +C40 C35 1_555 1_555 +H19 C40 1_555 1_555 +C41 H20 1_555 1_555 +C42 C39 1_555 1_555 +C43 C42 1_555 1_555 +C44 C43 1_555 1_555 +O17 H21 1_555 1_555 +H22 O17 1_555 1_555 +O18 C45 1_555 1_555 +N1 C45 1_555 1_555 +C46 N1 1_555 1_555 +H23 C46 1_555 1_555 +H24 C46 1_555 1_555 +C47 N1 1_555 1_555 +H25 C47 1_555 1_555 +H26 C47 1_555 1_555 +H27 C47 1_555 1_555 +Cd3 O10 1_555 1_555 +N2 H28 1_555 1_555 +H29 N2 1_555 1_555 +C48 N2 1_555 1_555 +H30 C48 1_555 1_555 +H31 C48 1_555 1_555 +H32 C48 1_555 1_555 +C49 N2 1_555 1_555 +H33 C49 1_555 1_555 +H34 C49 1_555 1_555 +H35 C49 1_555 1_555 +O1A C10A 1_555 1_555 +O2A C10A 1_555 1_555 +O3A C11A 1_555 1_555 +O4A C11A 1_555 1_555 +C1A C2A 1_555 1_555 +C2A H1A 1_555 1_555 +C3A C2A 1_555 1_555 +C4A C3A 1_555 1_555 +H2A C4A 1_555 1_555 +C5A C4A 1_555 1_555 +H3A C5A 1_555 1_555 +C6A C1A 1_555 1_555 +H4A C6A 1_555 1_555 +C7A C9 1_555 1_555 +C8A C7A 1_555 1_555 +C9A C7 1_555 1_555 +H5A C9A 1_555 1_555 +C10A C1A 1_555 1_555 +C11A C8A 1_555 1_555 +O5A C12A 1_555 1_555 +O6A C12A 1_555 1_555 +O7A C22A 1_555 1_555 +O8A C22A 1_555 1_555 +C12A C13A 1_555 1_555 +C13A C14A 1_555 1_555 +C14A H6A 1_555 1_555 +C15A C14A 1_555 1_555 +H7A C15A 1_555 1_555 +C16A C15A 1_555 1_555 +H8A C16A 1_555 1_555 +C17A C16A 1_555 1_555 +C18A C13A 1_555 1_555 +H9A C18A 1_555 1_555 +C19A C21 1_555 1_555 +C20A C19A 1_555 1_555 +C21A C19 1_555 1_555 +H10A C21A 1_555 1_555 +C22A C20A 1_555 1_555 +O9A C23A 1_555 1_555 +O10A C23A 1_555 1_555 +O11A C33A 1_555 1_555 +O12A C33A 1_555 1_555 +C23A C24A 1_555 1_555 +C24A C26 1_555 1_555 +C25A C24A 1_555 1_555 +C26A C24 1_555 1_555 +H11A C26A 1_555 1_555 +C27A C25A 1_555 1_555 +C28A C27A 1_555 1_555 +H12A C28A 1_555 1_555 +C29A C28A 1_555 1_555 +H13A C29A 1_555 1_555 +C30A C29A 1_555 1_555 +H14A C30A 1_555 1_555 +C31A C30A 1_555 1_555 +C32A C27A 1_555 1_555 +H15A C32A 1_555 1_555 +C33A C31A 1_555 1_555 +O13A C34A 1_555 1_555 +O14A C34A 1_555 1_555 +O15A C44A 1_555 1_555 +O16A C44A 1_555 1_555 +C34A C35A 1_555 1_555 +C35A C36A 1_555 1_555 +C36A H16A 1_555 1_555 +C37A C36A 1_555 1_555 +H17A C37A 1_555 1_555 +C38A C37A 1_555 1_555 +H18A C38A 1_555 1_555 +C39A C38A 1_555 1_555 +C40A C35A 1_555 1_555 +H19A C40A 1_555 1_555 +C41A C43 1_555 1_555 +H20A C41A 1_555 1_555 +C42A C39A 1_555 1_555 +C43A C41 1_555 1_555 +C44A C43A 1_555 1_555 +Cd2A O14A 1_555 1_555 +O17A H21A 1_555 1_555 +H22A O17A 1_555 1_555 +O18A C45A 1_555 1_555 +N1A C45A 1_555 1_555 +C46A N1A 1_555 1_555 +H23A C46A 1_555 1_555 +H24A C46A 1_555 1_555 +C47A N1A 1_555 1_555 +H25A C47A 1_555 1_555 +H26A C47A 1_555 1_555 +H27A C47A 1_555 1_555 +Cd3A O13A 1_555 1_555 +Cd1_2 O1 1_555 1_555 +Cd1A O1A 1_555 1_555 +Cd1A_2 O5A 1_555 1_555 +Cd1A_3 O3A 1_555 1_555 +Cd1A_4 O9A 1_555 1_555 +Cd2_2 O16A 1_555 1_555 +Cd2_3 O7A 1_555 1_555 +Cd2A_2 O7 1_555 1_555 +Cd2A_3 O11A 1_555 1_555 +O1_2 Cd1 1_555 1_555 +O2_2 Cd3 1_555 1_555 +O2A_2 Cd3A 1_555 1_555 +O3_2 Cd1_2 1_555 1_555 +O4_2 Cd1_2 1_555 1_555 +O5_2 Cd1_2 1_555 1_555 +O6_2 Cd1_2 1_555 1_555 +O7_2 Cd2A 1_555 1_555 +O7A_2 Cd2 1_555 1_555 +O8_2 Cd2A 1_555 1_555 +O8A_2 Cd2 1_555 1_555 +O9_2 Cd1_2 1_555 1_555 +O10A_2 Cd3A 1_555 1_555 +O11A_2 Cd2A 1_555 1_555 +O12A_2 Cd2A 1_555 1_555 +O16_2 Cd2A 1_555 1_555 +O16A_2 Cd2 1_555 1_555 +Cd3_2 O2 1_555 1_555 +Cd3A_2 O2A 1_555 1_555 +Cd3A_3 O10A 1_555 1_555 +O6 C12 1_555 1_555 +O8 Cd2A_2 1_555 1_555 +O11 Cd3 1_555 1_555 +O13 Cd3 1_555 1_555 +O16 Cd2A_2 1_555 1_555 +C5 C6 1_555 1_555 +C8 C11 1_555 1_555 +C17 C18 1_555 1_555 +C31 C32 1_555 1_555 +C31 C33 1_555 1_555 +C39 C40 1_555 1_555 +C41 C42 1_555 1_555 +O17 Cd3 1_555 1_555 +O18 Cd3 1_555 1_555 +O4A Cd1A_3 1_555 1_555 +C3A C7A 1_555 1_555 +C5A C6A 1_555 1_555 +C8A C9A 1_555 1_555 +O6A Cd1A_2 1_555 1_555 +O8A Cd2_3 1_555 1_555 +C17A C18A 1_555 1_555 +C17A C19A 1_555 1_555 +C20A C21A 1_555 1_555 +O11A Cd3A_3 1_555 1_555 +O12A Cd2A_3 1_555 1_555 +C25A C26A 1_555 1_555 +C31A C32A 1_555 1_555 +C39A C40A 1_555 1_555 +C41A C42A 1_555 1_555 +C42A C43A 1_555 1_555 +O17A Cd3A 1_555 1_555 +O18A Cd3A 1_555 1_555 +Cd3A O11A_2 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/NCR/ABECIX.cif b/notebooks/CoRE-MOF/structures/NCR/ABECIX.cif new file mode 100644 index 0000000..2c6b6ea --- /dev/null +++ b/notebooks/CoRE-MOF/structures/NCR/ABECIX.cif @@ -0,0 +1,339 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ABECIX +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_H-M 'P n m a' +_symmetry_Int_Tables_number 62 +_space_group_name_Hall '-P 2ac 2n' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 1/2-x,-y,1/2+z +3 -x,1/2+y,-z +4 1/2+x,1/2-y,1/2-z +5 -x,-y,-z +6 1/2+x,y,1/2-z +7 x,1/2-y,z +8 1/2-x,1/2+y,1/2+z +_cell_length_a 25.2895(4) +_cell_length_b 23.9828(5) +_cell_length_c 15.5026(3) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 9402.53 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Co1 Co 0.67197(3) 0.250000 0.36581(6) +Co2 Co 0.70076(3) 0.250000 0.58853(6) +Co3 Co 0.43004(3) 0.750000 0.48265(5) +P1 P 0.44590(4) 0.47329(4) 0.11816(7) +F1 F 0.64826(12) 0.250000 0.4893(2) +O1 O 0.42112(12) 0.68965(17) 0.3903(3) +O2 O 0.33846(12) 0.68747(13) 0.3446(2) +O3 O 0.22793(15) 0.31084(16) 0.1114(2) +O4 O 0.24615(13) 0.31213(17) -0.0302(2) +O5 O 0.6970(2) 0.250000 0.2356(3) +N1 N 0.75780(17) 0.250000 0.6898(3) +N2 N 0.98750(17) 0.250000 0.9488(3) +C1 C 0.48176(15) 0.42904(16) 0.1935(3) +C2 C 0.54050(16) 0.36027(18) 0.3004(3) +C3 C 0.57299(17) 0.3237(2) 0.3577(3) +C4 C 0.42462(17) 0.53280(17) 0.1823(3) +C5 C 0.39829(16) 0.62448(17) 0.2834(3) +C6 C 0.38476(16) 0.67130(17) 0.3454(3) +C7 C 0.38568(17) 0.43338(17) 0.0971(3) +C8 C 0.3563(3) 0.4115(3) 0.1623(4) +H1 H 0.365995 0.419191 0.220296 +C9 C 0.3126(3) 0.3780(3) 0.1461(4) +H2 H 0.292149 0.363897 0.192682 +C10 C 0.29922(16) 0.36567(17) 0.0638(3) +C11 C 0.3288(2) 0.3871(2) -0.0021(3) +H3 H 0.319292 0.378822 -0.060016 +C12 C 0.3724(2) 0.4206(2) 0.0136(3) +H4 H 0.392888 0.434532 -0.032991 +C13 C 0.25325(16) 0.32618(18) 0.0460(3) +C14 C 0.77853(19) 0.2973(2) 0.7202(3) +H5 H 0.763730 0.331643 0.701306 +C15 C 0.8200(2) 0.2990(2) 0.7770(4) +H6 H 0.833192 0.333908 0.796534 +C16 C 0.8426(2) 0.250000 0.8059(4) +C17 C 0.8908(2) 0.250000 0.8605(4) +C18 C 0.91554(19) 0.2995(2) 0.8851(4) +H7 H 0.899857 0.334368 0.871597 +C19 C 0.96296(18) 0.2975(2) 0.9293(3) +H8 H 0.978813 0.331626 0.946512 +O6 O 0.6224(5) 0.3160(8) 0.3326(13) +O7 O 0.5504(4) 0.3000(8) 0.4157(10) +C20 C 0.5318(6) 0.4141(8) 0.1691(10) +H9 H 0.546628 0.428707 0.117538 +C21 C 0.5609(7) 0.3776(8) 0.2197(9) +H10 H 0.594202 0.364390 0.200329 +C22 C 0.4912(5) 0.3745(7) 0.3196(9) +H11 H 0.476383 0.360375 0.371460 +C23 C 0.4595(6) 0.4093(7) 0.2678(9) +H12 H 0.424347 0.418639 0.283823 +C24 C 0.4584(4) 0.5478(4) 0.2570(7) +H13 H 0.488119 0.525363 0.271306 +C25 C 0.4469(4) 0.5941(4) 0.3054(8) +H14 H 0.469263 0.605955 0.351030 +C26 C 0.3618(5) 0.6016(5) 0.2325(7) +H15 H 0.326813 0.615910 0.231660 +C27 C 0.3755(5) 0.5561(5) 0.1804(7) +H16 H 0.349724 0.541114 0.142369 +Ag1 Ag 0.49041(3) 0.51534(3) 0.00104(4) +C14F C 0.77853(19) 0.2027(2) 0.7202(3) +H5F H 0.763730 0.168357 0.701306 +C15F C 0.8200(2) 0.2010(2) 0.7770(4) +H6F H 0.833192 0.166092 0.796534 +C18F C 0.91554(19) 0.2005(2) 0.8851(4) +H7F H 0.899857 0.165632 0.871597 +C19F C 0.96296(18) 0.2025(2) 0.9293(3) +H8F H 0.978813 0.168374 0.946512 +P1D P 0.55410(4) 0.52671(4) -0.11816(7) +O1D O 0.57888(12) 0.31035(17) -0.3903(3) +O2D O 0.66154(12) 0.31253(13) -0.3446(2) +O3D O 0.77207(15) 0.68916(16) -0.1114(2) +O4D O 0.75385(13) 0.68787(17) 0.0302(2) +C1D C 0.51824(15) 0.57096(16) -0.1935(3) +C2D C 0.45950(16) 0.63973(18) -0.3004(3) +C3D C 0.42701(17) 0.6763(2) -0.3577(3) +C4D C 0.57538(17) 0.46720(17) -0.1823(3) +C5D C 0.60171(16) 0.37552(17) -0.2834(3) +C6D C 0.61524(16) 0.32870(17) -0.3454(3) +C7D C 0.61432(17) 0.56662(17) -0.0971(3) +C8D C 0.6437(3) 0.5885(3) -0.1623(4) +H1D H 0.634005 0.580809 -0.220296 +C9D C 0.6874(3) 0.6220(3) -0.1461(4) +H2D H 0.707851 0.636103 -0.192682 +C10D C 0.70078(16) 0.63433(17) -0.0638(3) +C11D C 0.6712(2) 0.6129(2) 0.0021(3) +H3D H 0.680708 0.621178 0.060016 +C12D C 0.6276(2) 0.5794(2) -0.0136(3) +H4D H 0.607112 0.565468 0.032991 +C13D C 0.74675(16) 0.67382(18) -0.0460(3) +O6D O 0.3776(5) 0.6840(8) -0.3326(13) +O7D O 0.4496(4) 0.7000(8) -0.4157(10) +C20D C 0.4682(6) 0.5859(8) -0.1691(10) +H9D H 0.453372 0.571293 -0.117538 +C21D C 0.4391(7) 0.6224(8) -0.2197(9) +H10D H 0.405798 0.635610 -0.200329 +C22D C 0.5088(5) 0.6255(7) -0.3196(9) +H11D H 0.523617 0.639625 -0.371460 +C23D C 0.5405(6) 0.5907(7) -0.2678(9) +H12D H 0.575653 0.581361 -0.283823 +C24D C 0.5416(4) 0.4522(4) -0.2570(7) +H13D H 0.511881 0.474637 -0.271306 +C25D C 0.5531(4) 0.4059(4) -0.3054(8) +H14D H 0.530737 0.394045 -0.351030 +C26D C 0.6382(5) 0.3984(5) -0.2325(7) +H15D H 0.673187 0.384090 -0.231660 +C27D C 0.6245(5) 0.4439(5) -0.1804(7) +H16D H 0.650276 0.458886 -0.142369 +Ag1D Ag 0.50959(3) 0.48466(3) -0.00104(4) +Co1A Co 0.82803(3) 0.750000 -0.13419(6) +Co1B Co 0.32803(3) 0.750000 -0.36581(6) +Co1C Co 0.17197(3) 0.250000 0.13419(6) +Co2_2 Co 0.70076(3) 0.250000 -0.41147(6) +Co2A Co 0.79924(3) 0.750000 0.08853(6) +Co2B Co 0.29924(3) 0.750000 0.41147(6) +Co2C Co 0.20076(3) 0.250000 -0.08853(6) +Co3_2 Co 0.43004(3) 0.750000 -0.51735(5) +Co3A Co 1.06996(3) 0.250000 0.98265(5) +Co3B Co 0.56996(3) 0.250000 -0.48265(5) +Co3B_2 Co 0.56996(3) 0.250000 0.51735(5) +F1B F 0.35174(12) 0.750000 0.5107(2) +O1F O 0.42112(12) 0.81035(17) 0.3903(3) +O2B O 0.66154(12) 0.18747(13) 0.6554(2) +O2D_2 O 0.66154(12) 0.31253(13) 0.6554(2) +O3C O 0.72793(15) 0.18916(16) 0.3886(2) +O3E O 0.72793(15) 0.31084(16) 0.3886(2) +O4C O 0.74615(13) 0.18787(17) 0.5302(2) +O4E O 0.74615(13) 0.31213(17) 0.5302(2) +N2A N 0.51250(17) 0.750000 0.4488(3) +O6F O 0.6224(5) 0.1840(8) 0.3326(13) +O7B O 0.4496(4) 0.8000(8) 0.5843(10) +O7D_2 O 0.4496(4) 0.7000(8) 0.5843(10) +O8? O 0.6113(8) 0.3011(8) 0.3278(12) +O9? O 0.5572(5) 0.3220(8) 0.4403(8) +C28? C 0.5135(3) 0.3881(3) 0.1608(5) +H17? H 0.515293 0.383262 0.100082 +C29? C 0.5430(3) 0.3534(3) 0.2134(5) +H18? H 0.564704 0.325162 0.189069 +C30? C 0.5085(3) 0.4016(3) 0.3360(5) +H19? H 0.506768 0.406207 0.396818 +C31? C 0.4787(3) 0.4366(3) 0.2818(4) +H20? H 0.456826 0.464910 0.305419 +C32? C 0.4638(3) 0.5684(3) 0.2090(5) +H21? H 0.499678 0.562045 0.193446 +C33? C 0.4499(3) 0.6140(3) 0.2591(5) +H22? H 0.476769 0.639039 0.277310 +C34? C 0.3597(5) 0.5873(4) 0.2546(6) +H23? H 0.323741 0.593367 0.269731 +C35? C 0.3732(5) 0.5415(4) 0.2040(5) +H24? H 0.346584 0.516437 0.184676 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Co1 F1 1_555 1_555 +Co2 F1 1_555 1_555 +Co3 O1 1_555 1_555 +P1 C1 1_555 1_555 +F1 Co3B_2 1_555 1_555 +O1 C6 1_555 1_555 +O2 C6 1_555 1_555 +O3 C13 1_555 1_555 +O4 C13 1_555 1_555 +O5 Co1 1_555 1_555 +N1 Co2 1_555 1_555 +N2 C19 1_555 1_555 +C1 C20 1_555 1_555 +C2 C3 1_555 1_555 +C3 O6 1_555 1_555 +C4 P1 1_555 1_555 +C5 C6 1_555 1_555 +C7 P1 1_555 1_555 +C8 C7 1_555 1_555 +H1 C8 1_555 1_555 +C9 C8 1_555 1_555 +H2 C9 1_555 1_555 +C10 C9 1_555 1_555 +C11 C10 1_555 1_555 +H3 C11 1_555 1_555 +C12 C7 1_555 1_555 +H4 C12 1_555 1_555 +C13 C10 1_555 1_555 +C14 N1 1_555 1_555 +H5 C14 1_555 1_555 +C15 C14 1_555 1_555 +H6 C15 1_555 1_555 +C16 C15 1_555 1_555 +C17 C16 1_555 1_555 +C18 C17 1_555 1_555 +H7 C18 1_555 1_555 +C19 C18 1_555 1_555 +H8 C19 1_555 1_555 +O6 Co1 1_555 1_555 +O7 C3 1_555 1_555 +C20 H9 1_555 1_555 +C21 C2 1_555 1_555 +H10 C21 1_555 1_555 +C22 C2 1_555 1_555 +H11 C22 1_555 1_555 +C23 C1 1_555 1_555 +H12 C23 1_555 1_555 +C24 C4 1_555 1_555 +H13 C24 1_555 1_555 +C25 C5 1_555 1_555 +H14 C25 1_555 1_555 +C26 C5 1_555 1_555 +H15 C26 1_555 1_555 +C27 C4 1_555 1_555 +H16 C27 1_555 1_555 +Ag1 P1 1_555 1_555 +C14F N1 1_555 1_555 +H5F C14F 1_555 1_555 +C15F C16 1_555 1_555 +H6F C15F 1_555 1_555 +C18F C17 1_555 1_555 +H7F C18F 1_555 1_555 +C19F N2 1_555 1_555 +H8F C19F 1_555 1_555 +P1D Ag1 1_555 1_555 +O1D C6D 1_555 1_555 +O2D C6D 1_555 1_555 +O3D C13D 1_555 1_555 +O4D C13D 1_555 1_555 +C1D P1D 1_555 1_555 +C2D C3D 1_555 1_555 +C3D O6D 1_555 1_555 +C4D P1D 1_555 1_555 +C5D C6D 1_555 1_555 +C7D P1D 1_555 1_555 +C8D C7D 1_555 1_555 +H1D C8D 1_555 1_555 +C9D C8D 1_555 1_555 +H2D C9D 1_555 1_555 +C10D C9D 1_555 1_555 +C11D C10D 1_555 1_555 +H3D C11D 1_555 1_555 +C12D C7D 1_555 1_555 +H4D C12D 1_555 1_555 +C13D C10D 1_555 1_555 +O6D Co1B 1_555 1_555 +O7D C3D 1_555 1_555 +C20D C1D 1_555 1_555 +H9D C20D 1_555 1_555 +C21D C2D 1_555 1_555 +H10D C21D 1_555 1_555 +C22D C2D 1_555 1_555 +H11D C22D 1_555 1_555 +C23D C1D 1_555 1_555 +H12D C23D 1_555 1_555 +C24D C4D 1_555 1_555 +H13D C24D 1_555 1_555 +C25D C5D 1_555 1_555 +H14D C25D 1_555 1_555 +C26D C5D 1_555 1_555 +H15D C26D 1_555 1_555 +C27D C4D 1_555 1_555 +H16D C27D 1_555 1_555 +Ag1D P1 1_555 1_555 +Co1A O3D 1_555 1_555 +Co1C O3 1_555 1_555 +Co2_2 O2D 1_555 1_555 +Co2A O4D 1_555 1_555 +Co2B O2 1_555 1_555 +Co2C O4 1_555 1_555 +Co3_2 O7D 1_555 1_555 +Co3A N2 1_555 1_555 +Co3B O1D 1_555 1_555 +Co3B_2 O7 1_555 1_555 +F1B Co3 1_555 1_555 +O1F Co3 1_555 1_555 +O2B Co2 1_555 1_555 +O2D_2 Co2 1_555 1_555 +O3C Co1 1_555 1_555 +O3E Co1 1_555 1_555 +O4C Co2 1_555 1_555 +O4E Co2 1_555 1_555 +N2A Co3 1_555 1_555 +O6F Co1 1_555 1_555 +O7B Co3 1_555 1_555 +O7D_2 Co3 1_555 1_555 +C11 C12 1_555 1_555 +C20 C21 1_555 1_555 +C22 C23 1_555 1_555 +C24 C25 1_555 1_555 +C26 C27 1_555 1_555 +C14F C15F 1_555 1_555 +C18F C19F 1_555 1_555 +P1D Ag1D 1_555 1_555 +C11D C12D 1_555 1_555 +C20D C21D 1_555 1_555 +C22D C23D 1_555 1_555 +C24D C25D 1_555 1_555 +C26D C27D 1_555 1_555 +Co2B F1B 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/NCR/ABECOD.cif b/notebooks/CoRE-MOF/structures/NCR/ABECOD.cif new file mode 100644 index 0000000..b0fd0df --- /dev/null +++ b/notebooks/CoRE-MOF/structures/NCR/ABECOD.cif @@ -0,0 +1,394 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ABECOD +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_H-M 'P n m a' +_symmetry_Int_Tables_number 62 +_space_group_name_Hall '-P 2ac 2n' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 1/2-x,-y,1/2+z +3 -x,1/2+y,-z +4 1/2+x,1/2-y,1/2-z +5 -x,-y,-z +6 1/2+x,y,1/2-z +7 x,1/2-y,z +8 1/2-x,1/2+y,1/2+z +_cell_length_a 25.2761(7) +_cell_length_b 23.8761(7) +_cell_length_c 15.4134(5) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 9301.91 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Ag1 Ag 0.99009(6) 0.48288(11) 0.50068(14) +Co1 Co 0.57223(4) 0.750000 0.48305(7) +Co2 Co 0.70214(4) 0.750000 0.40768(7) +Co3 Co 0.67556(4) 0.750000 0.63304(7) +P1 P 0.94964(6) 0.52571(5) 0.61271(9) +F1 F 0.65021(16) 0.750000 0.5091(3) +O1 O 0.73125(19) 0.6891(2) 0.6084(3) +O2 O 0.74836(15) 0.68780(19) 0.4648(3) +O3 O 0.7020(2) 0.750000 0.7635(4) +N1 N 0.7586(2) 0.750000 0.3044(4) +N2 N 0.9895(2) 0.750000 0.0473(4) +C1 C 0.8848(2) 0.3289(2) 0.8433(4) +C2 C 0.8895(2) 0.5667(2) 0.5922(4) +C3 C 0.8606(3) 0.5875(4) 0.6582(4) +H1 H 0.869989 0.578973 0.716408 +C4 C 0.8164(3) 0.6221(3) 0.6415(4) +H2 H 0.797081 0.637402 0.688703 +C5 C 0.8010(2) 0.6338(2) 0.5589(4) +C6 C 0.8307(3) 0.6118(3) 0.4917(4) +H3 H 0.820858 0.619927 0.433527 +C7 C 0.8753(2) 0.5777(3) 0.5073(4) +H4 H 0.895188 0.562637 0.460455 +C8 C 0.7563(2) 0.6735(2) 0.5416(4) +C9 C 0.9852(2) 0.5706(2) 0.6889(3) +C10 C 1.0440(2) 0.6393(2) 0.7990(4) +C11 C 1.0775(2) 0.6761(3) 0.8568(4) +C12 C 0.7790(2) 0.7017(2) 0.2743(4) +H5 H 0.764304 0.667322 0.293723 +C13 C 0.8199(2) 0.7005(3) 0.2172(4) +H6 H 0.832989 0.665601 0.196909 +C14 C 0.8427(3) 0.750000 0.1882(5) +C15 C 0.8917(3) 0.750000 0.1329(5) +C16 C 0.9169(2) 0.7994(2) 0.1096(5) +H7 H 0.900920 0.834390 0.122765 +C17 C 0.9641(2) 0.7978(3) 0.0679(4) +H8 H 0.980248 0.832349 0.052418 +O4 O 0.9185(4) 0.3181(6) 0.9047(11) +O5 O 0.8389(5) 0.3094(11) 0.8350(16) +C18 C 0.9270(8) 0.4649(7) 0.6685(8) +C19 C 0.9652(4) 0.4275(4) 0.6972(6) +H9 H 1.000884 0.431991 0.679288 +C20 C 0.9516(4) 0.3832(4) 0.7522(6) +H10 H 0.977396 0.357208 0.771934 +C21 C 0.9002(12) 0.3789(8) 0.7762(9) +C22 C 0.8632(7) 0.4145(5) 0.7474(8) +H11 H 0.827205 0.409792 0.763667 +C23 C 0.8782(8) 0.4595(5) 0.6922(8) +H12 H 0.852448 0.485582 0.672810 +C24 C 1.0127(4) 0.6166(4) 0.6591(7) +H13 H 1.011521 0.624902 0.598891 +C25 C 1.0409(4) 0.6500(5) 0.7112(7) +H14 H 1.058932 0.681421 0.687486 +C26 C 1.0164(4) 0.5931(5) 0.8319(7) +H15 H 1.017489 0.585020 0.892244 +C27 C 0.9878(4) 0.5595(5) 0.7768(7) +H16 H 0.969467 0.527968 0.799525 +O6 O 0.9086(4) 0.4415(5) 0.4587(8) +N3 N 0.8494(4) 0.4146(6) 0.3604(9) +C28 C 0.8852(5) 0.4495(6) 0.3895(10) +H17 H 0.893493 0.481849 0.356333 +C29 C 0.8362(10) 0.3641(8) 0.4110(14) +H18 H 0.808932 0.342655 0.380477 +H19 H 0.867971 0.340976 0.417892 +H20 H 0.823022 0.375197 0.468257 +C30 C 0.8197(7) 0.4202(9) 0.2799(11) +H21 H 0.795525 0.388342 0.273748 +H22 H 0.799325 0.455083 0.281019 +H23 H 0.844279 0.420843 0.230697 +O7 O 1.0606(4) 0.6765(6) 0.9373(6) +O8 O 1.1176(11) 0.6975(13) 0.830(3) +O9 O 1.0064(6) 0.3951(5) 0.5669(8) +C12F C 0.7790(2) 0.7983(2) 0.2743(4) +H5F H 0.764304 0.832678 0.293723 +C13F C 0.8199(2) 0.7995(3) 0.2172(4) +H6F H 0.832989 0.834399 0.196909 +C16F C 0.9169(2) 0.7006(2) 0.1096(5) +H7F H 0.900920 0.665610 0.122765 +C17F C 0.9641(2) 0.7022(3) 0.0679(4) +H8F H 0.980248 0.667651 0.052418 +Ag1D Ag 1.00991(6) 0.51712(11) 0.49932(14) +P1D P 1.05036(6) 0.47429(5) 0.38729(9) +O1D O 1.26875(19) 0.3109(2) 0.3916(3) +O2D O 1.25164(15) 0.31220(19) 0.5352(3) +C1D C 1.1152(2) 0.6711(2) 0.1567(4) +C2D C 1.1105(2) 0.4333(2) 0.4078(4) +C3D C 1.1394(3) 0.4125(4) 0.3418(4) +H1D H 1.130011 0.421027 0.283592 +C4D C 1.1836(3) 0.3779(3) 0.3585(4) +H2D H 1.202919 0.362598 0.311297 +C5D C 1.1990(2) 0.3662(2) 0.4411(4) +C6D C 1.1693(3) 0.3882(3) 0.5083(4) +H3D H 1.179142 0.380073 0.566473 +C7D C 1.1247(2) 0.4223(3) 0.4927(4) +H4D H 1.104812 0.437363 0.539545 +C8D C 1.2437(2) 0.3265(2) 0.4584(4) +C9D C 1.0148(2) 0.4294(2) 0.3111(3) +C10D C 0.9560(2) 0.3607(2) 0.2010(4) +C11D C 0.9225(2) 0.3239(3) 0.1432(4) +O4D O 1.0815(4) 0.6819(6) 0.0953(11) +O5D O 1.1611(5) 0.6906(11) 0.1650(16) +C18D C 1.0730(8) 0.5351(7) 0.3315(8) +C19D C 1.0348(4) 0.5725(4) 0.3028(6) +H9D H 0.999116 0.568009 0.320712 +C20D C 1.0484(4) 0.6168(4) 0.2478(6) +H10D H 1.022604 0.642792 0.228066 +C21D C 1.0998(12) 0.6211(8) 0.2238(9) +C22D C 1.1368(7) 0.5855(5) 0.2526(8) +H11D H 1.172795 0.590208 0.236333 +C23D C 1.1218(8) 0.5405(5) 0.3078(8) +H12D H 1.147552 0.514418 0.327190 +C24D C 0.9873(4) 0.3834(4) 0.3409(7) +H13D H 0.988479 0.375098 0.401109 +C25D C 0.9591(4) 0.3500(5) 0.2888(7) +H14D H 0.941068 0.318579 0.312514 +C26D C 0.9836(4) 0.4069(5) 0.1681(7) +H15D H 0.982511 0.414980 0.107756 +C27D C 1.0122(4) 0.4405(5) 0.2232(7) +H16D H 1.030533 0.472032 0.200475 +O6D O 1.0914(4) 0.5585(5) 0.5413(8) +N3D N 1.1506(4) 0.5854(6) 0.6396(9) +C28D C 1.1148(5) 0.5505(6) 0.6105(10) +H17D H 1.106507 0.518151 0.643667 +C29D C 1.1638(10) 0.6359(8) 0.5890(14) +H18D H 1.191068 0.657345 0.619523 +H19D H 1.132029 0.659024 0.582108 +H20D H 1.176978 0.624803 0.531743 +C30D C 1.1803(7) 0.5798(9) 0.7201(11) +H21D H 1.204475 0.611658 0.726252 +H22D H 1.200675 0.544917 0.718981 +H23D H 1.155721 0.579157 0.769303 +O7D O 0.9394(4) 0.3235(6) 0.0627(6) +O8D O 0.8824(11) 0.3025(13) 0.170(3) +O9D O 0.9936(6) 0.6049(5) 0.4331(8) +Co1A Co 0.92777(4) 0.250000 -0.01695(7) +Co1A_2 Co 0.92777(4) 0.250000 0.98305(7) +Co1C Co 1.07223(4) 0.750000 0.01695(7) +Co1C_2 Co 1.07223(4) 0.750000 1.01695(7) +Co2A Co 0.79786(4) 0.250000 0.90768(7) +Co2B Co 1.29786(4) 0.250000 0.59232(7) +Co2C Co 1.20214(4) 0.750000 0.09232(7) +Co3A Co 0.82444(4) 0.250000 0.13304(7) +Co3B Co 1.32444(4) 0.250000 0.36696(7) +Co3C Co 1.17556(4) 0.750000 0.86696(7) +O1F O 0.73125(19) 0.8109(2) 0.6084(3) +O2F O 0.74836(15) 0.81220(19) 0.4648(3) +N2C N 0.4895(2) 0.750000 0.4527(4) +O4A O 0.5815(4) 0.6819(6) 0.4047(11) +O4G O 0.5815(4) 0.8181(6) 0.4047(11) +O5A O 0.6611(5) 0.6906(11) 0.3350(16) +O5G O 0.6611(5) 0.8094(11) 0.3350(16) +O7C O 0.5606(4) 0.8235(6) 0.5627(6) +O7E O 0.5606(4) 0.6765(6) 0.5627(6) +O8C O 0.6176(11) 0.8025(13) 0.670(3) +O8E O 0.6176(11) 0.6975(13) 0.670(3) +Cu1? Cu 0.9757(5) 0.4747(7) 0.5084(10) +O10? O 0.9222(4) 0.3030(6) 0.8746(11) +O11? O 0.8361(6) 0.3183(13) 0.849(2) +C31? C 0.9279(8) 0.4714(7) 0.6918(9) +C32? C 0.9594(4) 0.4510(4) 0.7529(7) +H24? H 0.992521 0.468830 0.762231 +C33? C 0.9464(4) 0.4046(5) 0.8047(8) +H25? H 0.969218 0.393390 0.850491 +C34? C 0.8967(12) 0.3731(9) 0.7871(10) +C35? C 0.8624(6) 0.3975(5) 0.7313(9) +H26? H 0.827428 0.383148 0.727565 +C36? C 0.8764(7) 0.4434(5) 0.6782(10) +H27? H 0.852914 0.456123 0.634231 +C37? C 1.0332(6) 0.5891(6) 0.6618(10) +H28? H 1.046202 0.578615 0.606248 +C38? C 1.0629(7) 0.6228(6) 0.7140(9) +H29? H 1.096385 0.635586 0.694430 +C39? C 0.9962(5) 0.6198(6) 0.8228(9) +H30? H 0.982508 0.629856 0.878036 +C40? C 0.9664(6) 0.5858(6) 0.7694(8) +H31? H 0.932745 0.572797 0.788225 +O12? O 1.0529(4) 0.7026(6) 0.9120(8) +O13? O 1.1222(12) 0.6830(16) 0.829(4) +C41? C 0.927(2) 0.489(3) 0.529(4) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Ag1 P1 1_555 1_555 +Co1 F1 1_555 1_555 +Co2 F1 1_555 1_555 +Co3 F1 1_555 1_555 +P1 C2 1_555 1_555 +O1 Co3 1_555 1_555 +O2 Co2 1_555 1_555 +O3 Co3 1_555 1_555 +N1 Co2 1_555 1_555 +N2 C17 1_555 1_555 +C1 O4 1_555 1_555 +C2 C3 1_555 1_555 +C3 H1 1_555 1_555 +C4 C3 1_555 1_555 +H2 C4 1_555 1_555 +C5 C4 1_555 1_555 +C6 C5 1_555 1_555 +H3 C6 1_555 1_555 +C7 C2 1_555 1_555 +H4 C7 1_555 1_555 +C8 O1 1_555 1_555 +C9 P1 1_555 1_555 +C10 C11 1_555 1_555 +C11 O7 1_555 1_555 +C12 N1 1_555 1_555 +H5 C12 1_555 1_555 +C13 C12 1_555 1_555 +H6 C13 1_555 1_555 +C14 C13 1_555 1_555 +C15 C14 1_555 1_555 +C16 C15 1_555 1_555 +H7 C16 1_555 1_555 +C17 C16 1_555 1_555 +H8 C17 1_555 1_555 +O4 Co1A_2 1_555 1_555 +O5 C1 1_555 1_555 +C18 P1 1_555 1_555 +C19 C18 1_555 1_555 +H9 C19 1_555 1_555 +C20 C19 1_555 1_555 +H10 C20 1_555 1_555 +C21 C1 1_555 1_555 +C22 C21 1_555 1_555 +H11 C22 1_555 1_555 +C23 C18 1_555 1_555 +H12 C23 1_555 1_555 +C24 C9 1_555 1_555 +H13 C24 1_555 1_555 +C25 C10 1_555 1_555 +H14 C25 1_555 1_555 +C26 C10 1_555 1_555 +H15 C26 1_555 1_555 +C27 C9 1_555 1_555 +H16 C27 1_555 1_555 +O6 Ag1 1_555 1_555 +N3 C28 1_555 1_555 +C28 O6 1_555 1_555 +H17 C28 1_555 1_555 +C29 N3 1_555 1_555 +H18 C29 1_555 1_555 +H19 C29 1_555 1_555 +H20 C29 1_555 1_555 +C30 N3 1_555 1_555 +H21 C30 1_555 1_555 +H22 C30 1_555 1_555 +H23 C30 1_555 1_555 +O7 Co1C_2 1_555 1_555 +O8 C11 1_555 1_555 +O9 Ag1 1_555 1_555 +C12F N1 1_555 1_555 +H5F C12F 1_555 1_555 +C13F C14 1_555 1_555 +H6F C13F 1_555 1_555 +C16F C15 1_555 1_555 +H7F C16F 1_555 1_555 +C17F N2 1_555 1_555 +H8F C17F 1_555 1_555 +Ag1D Ag1 1_555 1_555 +P1D Ag1 1_555 1_555 +O1D C8D 1_555 1_555 +O2D C8D 1_555 1_555 +C1D O4D 1_555 1_555 +C2D P1D 1_555 1_555 +C3D C2D 1_555 1_555 +H1D C3D 1_555 1_555 +C4D C3D 1_555 1_555 +H2D C4D 1_555 1_555 +C5D C4D 1_555 1_555 +C6D C5D 1_555 1_555 +H3D C6D 1_555 1_555 +C7D C2D 1_555 1_555 +H4D C7D 1_555 1_555 +C8D C5D 1_555 1_555 +C9D P1D 1_555 1_555 +C10D C11D 1_555 1_555 +C11D O7D 1_555 1_555 +O4D Co1C 1_555 1_555 +O5D C1D 1_555 1_555 +C18D P1D 1_555 1_555 +C19D C18D 1_555 1_555 +H9D C19D 1_555 1_555 +C20D C19D 1_555 1_555 +H10D C20D 1_555 1_555 +C21D C1D 1_555 1_555 +C22D C21D 1_555 1_555 +H11D C22D 1_555 1_555 +C23D C18D 1_555 1_555 +H12D C23D 1_555 1_555 +C24D C9D 1_555 1_555 +H13D C24D 1_555 1_555 +C25D C10D 1_555 1_555 +H14D C25D 1_555 1_555 +C26D C10D 1_555 1_555 +H15D C26D 1_555 1_555 +C27D C9D 1_555 1_555 +H16D C27D 1_555 1_555 +O6D Ag1D 1_555 1_555 +N3D C28D 1_555 1_555 +C28D O6D 1_555 1_555 +H17D C28D 1_555 1_555 +C29D N3D 1_555 1_555 +H18D C29D 1_555 1_555 +H19D C29D 1_555 1_555 +H20D C29D 1_555 1_555 +C30D N3D 1_555 1_555 +H21D C30D 1_555 1_555 +H22D C30D 1_555 1_555 +H23D C30D 1_555 1_555 +O7D Co1A 1_555 1_555 +O8D C11D 1_555 1_555 +O9D Ag1D 1_555 1_555 +Co1C N2 1_555 1_555 +Co2A O5 1_555 1_555 +Co2B O2D 1_555 1_555 +Co2C O5D 1_555 1_555 +Co3A O8D 1_555 1_555 +Co3B O1D 1_555 1_555 +Co3C O8 1_555 1_555 +O1F Co3 1_555 1_555 +O2F Co2 1_555 1_555 +N2C Co1 1_555 1_555 +O4A Co1 1_555 1_555 +O4G Co1 1_555 1_555 +O5A Co2 1_555 1_555 +O5G Co2 1_555 1_555 +O7C Co1 1_555 1_555 +O7E Co1 1_555 1_555 +O8C Co3 1_555 1_555 +O8E Co3 1_555 1_555 +P1 Ag1D 1_555 1_555 +O2 C8 1_555 1_555 +C5 C8 1_555 1_555 +C6 C7 1_555 1_555 +C20 C21 1_555 1_555 +C22 C23 1_555 1_555 +C24 C25 1_555 1_555 +C26 C27 1_555 1_555 +C12F C13F 1_555 1_555 +C16F C17F 1_555 1_555 +Ag1D P1D 1_555 1_555 +C6D C7D 1_555 1_555 +C20D C21D 1_555 1_555 +C22D C23D 1_555 1_555 +C24D C25D 1_555 1_555 +C26D C27D 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/NCR/ABECUJ.cif b/notebooks/CoRE-MOF/structures/NCR/ABECUJ.cif new file mode 100644 index 0000000..1c70000 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/NCR/ABECUJ.cif @@ -0,0 +1,344 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ABECUJ +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_H-M 'P n m a' +_symmetry_Int_Tables_number 62 +_space_group_name_Hall '-P 2ac 2n' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 1/2-x,-y,1/2+z +3 -x,1/2+y,-z +4 1/2+x,1/2-y,1/2-z +5 -x,-y,-z +6 1/2+x,y,1/2-z +7 x,1/2-y,z +8 1/2-x,1/2+y,1/2+z +_cell_length_a 25.1723(5) +_cell_length_b 24.0647(5) +_cell_length_c 15.3461(3) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 9296.11 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Au1 Au 0.500000 0.500000 1.000000 +Co1 Co 0.29569(3) 0.750000 0.40811(6) +Co2 Co 0.42577(3) 0.750000 0.48446(6) +Co3 Co 0.32258(3) 0.750000 0.63404(6) +P1 P 0.55078(4) 0.52541(4) 0.88121(6) +F1 F 0.34704(12) 0.750000 0.5091(2) +N1 N 0.23996(16) 0.750000 0.3040(3) +N2 N 0.00883(17) 0.750000 0.0444(3) +O1 O 0.7527(6) 0.6818(9) 1.0355(6) +O2 O 0.7621(7) 0.6951(8) 0.8890(8) +O3 O 0.6624(5) 0.3076(8) 0.6668(13) +O4 O 0.5831(4) 0.3182(6) 0.5956(10) +O5 O 0.29764(19) 0.750000 0.7669(3) +C1 C 0.51198(16) 0.56795(16) 0.8068(3) +C2 C 0.4738(3) 0.6025(4) 0.8419(5) +H1 H 0.467965 0.602701 0.903107 +C3 C 0.4438(3) 0.6369(4) 0.7882(5) +H2 H 0.417104 0.659928 0.812948 +C4 C 0.45221(16) 0.63795(17) 0.7015(3) +C5 C 0.4892(3) 0.6008(3) 0.6632(4) +H3 H 0.494308 0.600163 0.601857 +C6 C 0.5180(3) 0.5653(3) 0.7172(4) +H4 H 0.541886 0.539198 0.692405 +C7 C 0.42017(17) 0.67535(18) 0.6440(3) +C8 C 0.60952(15) 0.56714(15) 0.9052(3) +C9 C 0.6240(4) 0.5770(4) 0.9888(5) +H5 H 0.604323 0.561243 1.035470 +C10 C 0.6679(4) 0.6104(4) 1.0060(5) +H6 H 0.679358 0.615805 1.064441 +C11 C 0.69513(16) 0.63592(16) 0.9382(3) +C12 C 0.6784(4) 0.6277(4) 0.8545(5) +H7 H 0.696616 0.645640 0.808098 +C13 C 0.6350(4) 0.5934(4) 0.8360(5) +H8 H 0.623278 0.588109 0.777792 +C14 C 0.74058(16) 0.67489(17) 0.9551(3) +C15 C 0.57304(15) 0.46676(14) 0.8158(3) +C16 C 0.6257(3) 0.4535(3) 0.8071(6) +H9 H 0.652041 0.475220 0.835287 +C17 C 0.6404(3) 0.4076(3) 0.7564(6) +H10 H 0.676780 0.398031 0.750575 +C18 C 0.60199(15) 0.37643(16) 0.7150(3) +C19 C 0.5487(2) 0.3875(3) 0.7317(6) +H11 H 0.521988 0.363810 0.708812 +C20 C 0.5348(2) 0.4325(3) 0.7810(6) +H12 H 0.498285 0.440117 0.791430 +C21 C 0.61717(15) 0.32901(16) 0.6561(3) +C22 C 0.21948(18) 0.70279(19) 0.2737(4) +H13 H 0.234431 0.668652 0.292849 +C23 C 0.1778(2) 0.70115(19) 0.2163(4) +H14 H 0.164452 0.666266 0.197355 +C24 C 0.1548(2) 0.750000 0.1853(5) +C25 C 0.1069(2) 0.750000 0.1309(4) +C26 C 0.08231(17) 0.70082(19) 0.1053(4) +H15 H 0.098597 0.666005 0.117053 +C27 C 0.03373(17) 0.70301(18) 0.0624(3) +H16 H 0.017624 0.669056 0.045080 +O6 O 0.4351(5) 0.6808(5) 0.5649(7) +O7 O 0.3824(5) 0.6994(6) 0.6781(8) +C22F C 0.21948(18) 0.79721(19) 0.2737(4) +H13F H 0.234431 0.831348 0.292849 +C23F C 0.1778(2) 0.79885(19) 0.2163(4) +H14F H 0.164452 0.833734 0.197355 +C26F C 0.08231(17) 0.79918(19) 0.1053(4) +H15F H 0.098597 0.833995 0.117053 +C27F C 0.03373(17) 0.79699(18) 0.0624(3) +H16F H 0.017624 0.830944 0.045080 +P1D P 0.44922(4) 0.47459(4) 0.11879(6) +O1D O 0.2473(6) 0.3182(9) -0.0355(6) +O2D O 0.2379(7) 0.3049(8) 0.1110(8) +O3D O 0.3376(5) 0.6924(8) 0.3332(13) +O4D O 0.4169(4) 0.6818(6) 0.4044(10) +C1D C 0.48802(16) 0.43205(16) 0.1932(3) +C2D C 0.5262(3) 0.3975(4) 0.1581(5) +H1D H 0.532035 0.397299 0.096893 +C3D C 0.5562(3) 0.3631(4) 0.2118(5) +H2D H 0.582896 0.340072 0.187052 +C4D C 0.54779(16) 0.36205(17) 0.2985(3) +C5D C 0.5108(3) 0.3992(3) 0.3368(4) +H3D H 0.505692 0.399837 0.398143 +C6D C 0.4820(3) 0.4347(3) 0.2828(4) +H4D H 0.458114 0.460802 0.307595 +C7D C 0.57983(17) 0.32465(18) 0.3560(3) +C8D C 0.39048(15) 0.43286(15) 0.0948(3) +C9D C 0.3760(4) 0.4230(4) 0.0112(5) +H5D H 0.395677 0.438757 -0.035470 +C10D C 0.3321(4) 0.3896(4) -0.0060(5) +H6D H 0.320642 0.384195 -0.064441 +C11D C 0.30487(16) 0.36408(16) 0.0618(3) +C12D C 0.3216(4) 0.3723(4) 0.1455(5) +H7D H 0.303384 0.354360 0.191902 +C13D C 0.3650(4) 0.4066(4) 0.1640(5) +H8D H 0.376722 0.411891 0.222208 +C14D C 0.25942(16) 0.32511(17) 0.0449(3) +C15D C 0.42696(15) 0.53324(14) 0.1842(3) +C16D C 0.3743(3) 0.5465(3) 0.1929(6) +H9D H 0.347959 0.524780 0.164713 +C17D C 0.3596(3) 0.5924(3) 0.2436(6) +H10D H 0.323220 0.601969 0.249425 +C18D C 0.39801(15) 0.62357(16) 0.2850(3) +C19D C 0.4513(2) 0.6125(3) 0.2683(6) +H11D H 0.478012 0.636190 0.291188 +C20D C 0.4652(2) 0.5675(3) 0.2190(6) +H12D H 0.501715 0.559883 0.208570 +C21D C 0.38283(15) 0.67099(16) 0.3439(3) +O6D O 0.5649(5) 0.3192(5) 0.4351(7) +O7D O 0.6176(5) 0.3006(6) 0.3219(8) +Au1_2 Au 0.500000 0.500000 0.000000 +Co1A Co 0.20431(3) 0.250000 -0.09189(6) +Co1B Co 0.70431(3) 0.250000 0.59189(6) +Co1C Co 0.79569(3) 0.750000 1.09189(6) +Co2B Co 0.57423(3) 0.250000 0.51554(6) +Co2C Co -0.07423(3) 0.750000 0.01554(6) +Co3A Co 0.17742(3) 0.250000 0.13404(6) +Co3B Co 0.67742(3) 0.250000 0.36596(6) +Co3C Co 0.82258(3) 0.750000 0.86596(6) +P1_2 P 0.55078(4) 0.52541(4) -0.11879(6) +P1D_2 P 0.44922(4) 0.47459(4) 1.11879(6) +N2C N 0.50883(17) 0.750000 0.4556(3) +O1C O 0.2527(6) 0.8182(9) 0.4645(6) +O1E O 0.2527(6) 0.6818(9) 0.4645(6) +O2C O 0.2621(7) 0.8049(8) 0.6110(8) +O2E O 0.2621(7) 0.6951(8) 0.6110(8) +O3B O 0.3376(5) 0.8076(8) 0.3332(13) +O4B O 0.4169(4) 0.8182(6) 0.4044(10) +O6F O 0.4351(5) 0.8192(5) 0.5649(7) +O7F O 0.3824(5) 0.8006(6) 0.6781(8) +Ag1? Ag 0.5108(6) 0.4837(6) 1.0035(9) +O8? O 0.3712(4) 0.6814(5) 0.6658(10) +O9? O 0.4460(4) 0.7004(7) 0.5891(9) +C28? C 0.4594(8) 0.5741(9) 0.8223(13) +H17? H 0.443468 0.554802 0.869599 +C29? C 0.4287(8) 0.6078(8) 0.7704(12) +H18? H 0.391612 0.610931 0.780930 +C30? C 0.5042(6) 0.6326(8) 0.6945(12) +H19? H 0.522066 0.654461 0.652166 +C31? C 0.5346(7) 0.5964(7) 0.7461(12) +H20? H 0.571743 0.592961 0.736278 +C32? C 0.5566(6) 0.4066(7) 0.6924(13) +H21? H 0.535657 0.396172 0.643582 +C33? C 0.5429(6) 0.4520(7) 0.7430(12) +H22? H 0.512591 0.473486 0.727976 +C34? C 0.6189(7) 0.4393(8) 0.8327(13) +H23? H 0.640308 0.449767 0.881000 +C35? C 0.6345(8) 0.3954(8) 0.7790(12) +H24? H 0.668310 0.378705 0.787273 +O10? O 0.5807(4) 0.3017(6) 0.6238(11) +O11? O 0.6659(5) 0.3172(8) 0.6499(14) +C36? C 0.6921(6) 0.6085(7) 0.8623(10) +H25? H 0.719403 0.613380 0.820221 +C37? C 0.6497(6) 0.5730(8) 0.8435(10) +H26? H 0.648248 0.553247 0.789887 +C38? C 0.6149(6) 0.5911(7) 0.9843(10) +H27? H 0.589383 0.584004 1.028589 +C39? C 0.6572(5) 0.6260(7) 1.0010(9) +H28? H 0.660239 0.643395 1.056407 +O12? O 0.7728(9) 0.6818(11) 0.8944(13) +O13? O 0.7428(9) 0.6984(9) 1.0281(10) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Au1 P1 1_555 1_555 +Co1 F1 1_555 1_555 +Co2 F1 1_555 1_555 +Co3 F1 1_555 1_555 +P1 C1 1_555 1_555 +N1 Co1 1_555 1_555 +N2 C27 1_555 1_555 +O1 C14 1_555 1_555 +O2 C14 1_555 1_555 +O3 C21 1_555 1_555 +O4 C21 1_555 1_555 +O5 Co3 1_555 1_555 +C1 C2 1_555 1_555 +C2 H1 1_555 1_555 +C3 C2 1_555 1_555 +H2 C3 1_555 1_555 +C4 C3 1_555 1_555 +C5 C4 1_555 1_555 +H3 C5 1_555 1_555 +C6 C1 1_555 1_555 +H4 C6 1_555 1_555 +C7 C4 1_555 1_555 +C8 P1 1_555 1_555 +C9 C8 1_555 1_555 +H5 C9 1_555 1_555 +C10 C9 1_555 1_555 +H6 C10 1_555 1_555 +C11 C10 1_555 1_555 +C12 C11 1_555 1_555 +H7 C12 1_555 1_555 +C13 C8 1_555 1_555 +H8 C13 1_555 1_555 +C14 C11 1_555 1_555 +C15 P1 1_555 1_555 +C16 C15 1_555 1_555 +H9 C16 1_555 1_555 +C17 C16 1_555 1_555 +H10 C17 1_555 1_555 +C18 C17 1_555 1_555 +C19 C18 1_555 1_555 +H11 C19 1_555 1_555 +C20 C15 1_555 1_555 +H12 C20 1_555 1_555 +C21 C18 1_555 1_555 +C22 N1 1_555 1_555 +H13 C22 1_555 1_555 +C23 C22 1_555 1_555 +H14 C23 1_555 1_555 +C24 C23 1_555 1_555 +C25 C24 1_555 1_555 +C26 C25 1_555 1_555 +H15 C26 1_555 1_555 +C27 C26 1_555 1_555 +H16 C27 1_555 1_555 +O6 Co2 1_555 1_555 +O7 Co3 1_555 1_555 +C22F N1 1_555 1_555 +H13F C22F 1_555 1_555 +C23F C24 1_555 1_555 +H14F C23F 1_555 1_555 +C26F C25 1_555 1_555 +H15F C26F 1_555 1_555 +C27F N2 1_555 1_555 +H16F C27F 1_555 1_555 +P1D C1D 1_555 1_555 +O1D C14D 1_555 1_555 +O2D C14D 1_555 1_555 +O3D Co1 1_555 1_555 +O4D Co2 1_555 1_555 +C1D C2D 1_555 1_555 +C2D H1D 1_555 1_555 +C3D C2D 1_555 1_555 +H2D C3D 1_555 1_555 +C4D C3D 1_555 1_555 +C5D C4D 1_555 1_555 +H3D C5D 1_555 1_555 +C6D C1D 1_555 1_555 +H4D C6D 1_555 1_555 +C7D C4D 1_555 1_555 +C8D P1D 1_555 1_555 +C9D C8D 1_555 1_555 +H5D C9D 1_555 1_555 +C10D C9D 1_555 1_555 +H6D C10D 1_555 1_555 +C11D C10D 1_555 1_555 +C12D C11D 1_555 1_555 +H7D C12D 1_555 1_555 +C13D C8D 1_555 1_555 +H8D C13D 1_555 1_555 +C14D C11D 1_555 1_555 +C15D P1D 1_555 1_555 +C16D C15D 1_555 1_555 +H9D C16D 1_555 1_555 +C17D C16D 1_555 1_555 +H10D C17D 1_555 1_555 +C18D C17D 1_555 1_555 +C19D C18D 1_555 1_555 +H11D C19D 1_555 1_555 +C20D C15D 1_555 1_555 +H12D C20D 1_555 1_555 +C21D O3D 1_555 1_555 +O6D C7D 1_555 1_555 +O7D C7D 1_555 1_555 +Au1_2 P1D 1_555 1_555 +Co1A O1D 1_555 1_555 +Co1B O3 1_555 1_555 +Co1C O1 1_555 1_555 +Co2B O4 1_555 1_555 +Co2C N2 1_555 1_555 +Co3A O2D 1_555 1_555 +Co3B O7D 1_555 1_555 +Co3C O2 1_555 1_555 +P1_2 Au1_2 1_555 1_555 +P1D_2 Au1 1_555 1_555 +N2C Co2 1_555 1_555 +O1C Co1 1_555 1_555 +O1E Co1 1_555 1_555 +O2C Co3 1_555 1_555 +O2E Co3 1_555 1_555 +O3B Co1 1_555 1_555 +O4B Co2 1_555 1_555 +O6F Co2 1_555 1_555 +O7F Co3 1_555 1_555 +C5 C6 1_555 1_555 +C7 O6 1_555 1_555 +C7 O7 1_555 1_555 +C12 C13 1_555 1_555 +C19 C20 1_555 1_555 +C22F C23F 1_555 1_555 +C26F C27F 1_555 1_555 +O4D C21D 1_555 1_555 +C5D C6D 1_555 1_555 +C12D C13D 1_555 1_555 +C18D C21D 1_555 1_555 +C19D C20D 1_555 1_555 +O6D Co2B 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/NCR/ABEDEU.cif b/notebooks/CoRE-MOF/structures/NCR/ABEDEU.cif new file mode 100644 index 0000000..b60f89a --- /dev/null +++ b/notebooks/CoRE-MOF/structures/NCR/ABEDEU.cif @@ -0,0 +1,315 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ABEDEU +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_H-M 'P n m a' +_symmetry_Int_Tables_number 62 +_space_group_name_Hall '-P 2ac 2n' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 1/2-x,-y,1/2+z +3 -x,1/2+y,-z +4 1/2+x,1/2-y,1/2-z +5 -x,-y,-z +6 1/2+x,y,1/2-z +7 x,1/2-y,z +8 1/2-x,1/2+y,1/2+z +_cell_length_a 25.1348(8) +_cell_length_b 24.0762(5) +_cell_length_c 15.4212(5) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 9332.15 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Au1 Au 0.500000 0.500000 1.000000 +Co1 Co 0.29611(6) 0.250000 0.41000(9) +Co2 Co 0.57295(6) 0.750000 0.51402(9) +Co3 Co 0.32283(6) 0.250000 0.63594(9) +P1 P 0.55079(7) 0.47561(6) 0.88192(10) +F1 F 0.3479(2) 0.250000 0.5112(3) +O1 O 0.58064(19) 0.6897(2) 0.6080(4) +N1 N 0.2410(3) 0.250000 0.3068(5) +O2 O 0.6639(2) 0.6870(2) 0.6554(3) +O3 O 0.4421(2) 0.3116(3) 0.5761(4) +O4 O 0.7665(2) 0.3106(2) 0.8892(3) +O5 O 0.3770(2) 0.3091(3) 0.6748(4) +O6 O 0.7492(2) 0.3113(3) 1.0320(4) +O7 O 0.2963(3) 0.250000 0.7659(5) +N2 N 0.0100(3) 0.250000 0.0447(5) +C1 C 0.1082(4) 0.250000 0.1317(6) +C2 C 0.6099(3) 0.4343(3) 0.9066(4) +C3 C 0.6164(3) 0.6718(2) 0.6536(4) +C4 C 0.5724(3) 0.5344(3) 0.8175(4) +C5 C 0.6957(3) 0.3646(3) 0.9388(4) +C6 C 0.4522(3) 0.3630(3) 0.7018(4) +C7 C 0.4212(3) 0.3248(3) 0.6453(4) +C8 C 0.6016(3) 0.6240(2) 0.7147(4) +C9 C 0.7411(3) 0.3251(3) 0.9548(5) +C10 C 0.5118(3) 0.4333(3) 0.8088(4) +C11 C 0.1558(4) 0.250000 0.1889(7) +C12 C 0.0827(3) 0.2006(3) 0.1060(5) +H1 H 0.098767 0.165797 0.118451 +C13 C 0.0347(3) 0.2021(3) 0.0634(5) +H2 H 0.018524 0.168114 0.046543 +C14 C 0.6223(3) 0.4205(4) 0.9877(5) +H3 H 0.602207 0.434609 1.035031 +C15 C 0.6653(4) 0.3852(4) 1.0022(5) +H4 H 0.673474 0.375219 1.060303 +C16 C 0.6390(3) 0.5957(4) 0.7615(6) +H5 H 0.675262 0.606839 0.759581 +C17 C 0.1782(3) 0.2007(3) 0.2181(6) +H6 H 0.165374 0.165973 0.197440 +C18 C 0.2196(3) 0.2026(3) 0.2778(6) +H7 H 0.233425 0.168516 0.299140 +C19 C 0.5356(3) 0.5645(4) 0.7766(7) +H8 H 0.499080 0.555418 0.783815 +C20 C 0.5496(4) 0.6087(4) 0.7239(7) +H9 H 0.522648 0.628595 0.693789 +C21 C 0.6235(3) 0.5502(4) 0.8125(6) +H10 H 0.649710 0.530187 0.844002 +C22 C 0.6825(4) 0.3782(5) 0.8574(6) +H11 H 0.702322 0.363092 0.810574 +C23 C 0.5203(4) 0.4319(5) 0.7221(6) +H12 H 0.545409 0.456484 0.696610 +C24 C 0.4923(4) 0.3942(5) 0.6696(6) +H13 H 0.501785 0.390543 0.610267 +C25 C 0.4435(4) 0.3644(5) 0.7888(6) +H14 H 0.416627 0.341700 0.813554 +C26 C 0.6398(4) 0.4144(5) 0.8398(6) +H15 H 0.631934 0.424906 0.781785 +C27 C 0.4739(4) 0.3992(5) 0.8422(6) +H16 H 0.467878 0.398895 0.903018 +C12F C 0.0827(3) 0.2994(3) 0.1060(5) +H1F H 0.098767 0.334203 0.118451 +C13F C 0.0347(3) 0.2979(3) 0.0634(5) +H2F H 0.018524 0.331886 0.046543 +C17F C 0.1782(3) 0.2993(3) 0.2181(6) +H6F H 0.165374 0.334027 0.197440 +C18F C 0.2196(3) 0.2974(3) 0.2778(6) +H7F H 0.233425 0.331484 0.299140 +P1D P 0.44921(7) 0.52439(6) 0.11808(10) +O1D O 0.41936(19) 0.3103(2) 0.3920(4) +O2D O 0.3361(2) 0.3130(2) 0.3446(3) +O3D O 0.5579(2) 0.6884(3) 0.4239(4) +O4D O 0.2335(2) 0.6894(2) 0.1108(3) +O5D O 0.6230(2) 0.6909(3) 0.3252(4) +O6D O 0.2508(2) 0.6887(3) -0.0320(4) +C2D C 0.3901(3) 0.5657(3) 0.0934(4) +C3D C 0.3836(3) 0.3282(2) 0.3464(4) +C4D C 0.4276(3) 0.4656(3) 0.1825(4) +C5D C 0.3043(3) 0.6354(3) 0.0612(4) +C6D C 0.5478(3) 0.6370(3) 0.2982(4) +C7D C 0.5788(3) 0.6752(3) 0.3547(4) +C8D C 0.3984(3) 0.3760(2) 0.2853(4) +C9D C 0.2589(3) 0.6749(3) 0.0452(5) +C10D C 0.4882(3) 0.5667(3) 0.1912(4) +C14D C 0.3777(3) 0.5795(4) 0.0123(5) +H3D H 0.397793 0.565391 -0.035031 +C15D C 0.3347(4) 0.6148(4) -0.0022(5) +H4D H 0.326526 0.624781 -0.060303 +C16D C 0.3610(3) 0.4043(4) 0.2385(6) +H5D H 0.324738 0.393161 0.240419 +C19D C 0.4644(3) 0.4355(4) 0.2234(7) +H8D H 0.500920 0.444582 0.216185 +C20D C 0.4504(4) 0.3913(4) 0.2761(7) +H9D H 0.477352 0.371405 0.306211 +C21D C 0.3765(3) 0.4498(4) 0.1875(6) +H10D H 0.350290 0.469813 0.155998 +C22D C 0.3175(4) 0.6218(5) 0.1426(6) +H11D H 0.297678 0.636908 0.189426 +C23D C 0.4797(4) 0.5681(5) 0.2779(6) +H12D H 0.454591 0.543516 0.303390 +C24D C 0.5077(4) 0.6058(5) 0.3304(6) +H13D H 0.498215 0.609457 0.389733 +C25D C 0.5565(4) 0.6356(5) 0.2112(6) +H14D H 0.583373 0.658300 0.186446 +C26D C 0.3602(4) 0.5856(5) 0.1602(6) +H15D H 0.368066 0.575094 0.218215 +C27D C 0.5261(4) 0.6008(5) 0.1578(6) +H16D H 0.532122 0.601105 0.096982 +Au1_2 Au 0.500000 0.500000 0.000000 +Co1A Co 0.20389(6) 0.750000 -0.09000(9) +Co1B Co 0.70389(6) 0.750000 0.59000(9) +Co1C Co 0.79611(6) 0.250000 1.09000(9) +Co2A Co -0.07295(6) 0.250000 0.01402(9) +Co2B Co 0.42705(6) 0.250000 0.48598(9) +Co3A Co 0.17717(6) 0.750000 0.13594(9) +Co3B Co 0.67717(6) 0.750000 0.36406(9) +Co3C Co 0.82283(6) 0.250000 0.86406(9) +P1D_2 P 0.44921(7) 0.52439(6) 1.11808(10) +F1B F 0.6521(2) 0.750000 0.4888(3) +O1F O 0.58064(19) 0.8103(2) 0.6080(4) +O2B O 0.3361(2) 0.1870(2) 0.3446(3) +O3B O 0.5579(2) 0.8116(3) 0.4239(4) +O4C O 0.2665(2) 0.1894(2) 0.6108(3) +O4E O 0.2665(2) 0.3106(2) 0.6108(3) +O5F O 0.3770(2) 0.1909(3) 0.6748(4) +O6C O 0.2492(2) 0.1887(3) 0.4680(4) +O6E O 0.2492(2) 0.3113(3) 0.4680(4) +N2A N 0.4900(3) 0.750000 0.5447(5) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Au1 P1 1_555 1_555 +Co1 F1 1_555 1_555 +Co2 O1 1_555 1_555 +Co3 F1 1_555 1_555 +P1 C2 1_555 1_555 +F1 Co2B 1_555 1_555 +O1 C3 1_555 1_555 +N1 Co1 1_555 1_555 +O2 C3 1_555 1_555 +O3 C7 1_555 1_555 +O4 C9 1_555 1_555 +O5 Co3 1_555 1_555 +O6 C9 1_555 1_555 +O7 Co3 1_555 1_555 +N2 C13 1_555 1_555 +C1 C11 1_555 1_555 +C2 C14 1_555 1_555 +C3 C8 1_555 1_555 +C4 P1 1_555 1_555 +C5 C9 1_555 1_555 +C6 C7 1_555 1_555 +C7 O5 1_555 1_555 +C8 C16 1_555 1_555 +C10 P1 1_555 1_555 +C11 C17 1_555 1_555 +C12 C1 1_555 1_555 +H1 C12 1_555 1_555 +C13 C12 1_555 1_555 +H2 C13 1_555 1_555 +C14 H3 1_555 1_555 +C15 C5 1_555 1_555 +H4 C15 1_555 1_555 +C16 H5 1_555 1_555 +C17 H6 1_555 1_555 +C18 N1 1_555 1_555 +H7 C18 1_555 1_555 +C19 C4 1_555 1_555 +H8 C19 1_555 1_555 +C20 C8 1_555 1_555 +H9 C20 1_555 1_555 +C21 C4 1_555 1_555 +H10 C21 1_555 1_555 +C22 C5 1_555 1_555 +H11 C22 1_555 1_555 +C23 C10 1_555 1_555 +H12 C23 1_555 1_555 +C24 C6 1_555 1_555 +H13 C24 1_555 1_555 +C25 C6 1_555 1_555 +H14 C25 1_555 1_555 +C26 C2 1_555 1_555 +H15 C26 1_555 1_555 +C27 C10 1_555 1_555 +H16 C27 1_555 1_555 +C12F C1 1_555 1_555 +H1F C12F 1_555 1_555 +C13F N2 1_555 1_555 +H2F C13F 1_555 1_555 +C17F C11 1_555 1_555 +H6F C17F 1_555 1_555 +C18F N1 1_555 1_555 +H7F C18F 1_555 1_555 +P1D C2D 1_555 1_555 +O1D C3D 1_555 1_555 +O2D Co1 1_555 1_555 +O3D Co2 1_555 1_555 +O4D C9D 1_555 1_555 +O5D C7D 1_555 1_555 +O6D C9D 1_555 1_555 +C2D C14D 1_555 1_555 +C3D O2D 1_555 1_555 +C4D P1D 1_555 1_555 +C5D C9D 1_555 1_555 +C6D C7D 1_555 1_555 +C7D O3D 1_555 1_555 +C8D C3D 1_555 1_555 +C10D P1D 1_555 1_555 +C14D H3D 1_555 1_555 +C15D C5D 1_555 1_555 +H4D C15D 1_555 1_555 +C16D C8D 1_555 1_555 +H5D C16D 1_555 1_555 +C19D C4D 1_555 1_555 +H8D C19D 1_555 1_555 +C20D C8D 1_555 1_555 +H9D C20D 1_555 1_555 +C21D C4D 1_555 1_555 +H10D C21D 1_555 1_555 +C22D C5D 1_555 1_555 +H11D C22D 1_555 1_555 +C23D C10D 1_555 1_555 +H12D C23D 1_555 1_555 +C24D C6D 1_555 1_555 +H13D C24D 1_555 1_555 +C25D C6D 1_555 1_555 +H14D C25D 1_555 1_555 +C26D C2D 1_555 1_555 +H15D C26D 1_555 1_555 +C27D C10D 1_555 1_555 +H16D C27D 1_555 1_555 +Au1_2 P1D 1_555 1_555 +Co1A O6D 1_555 1_555 +Co1B O2 1_555 1_555 +Co1C O6 1_555 1_555 +Co2A N2 1_555 1_555 +Co2B O3 1_555 1_555 +Co3A O4D 1_555 1_555 +Co3B O5D 1_555 1_555 +Co3C O4 1_555 1_555 +P1D_2 Au1 1_555 1_555 +F1B Co2 1_555 1_555 +O1F Co2 1_555 1_555 +O2B Co1 1_555 1_555 +O3B Co2 1_555 1_555 +O4C Co3 1_555 1_555 +O4E Co3 1_555 1_555 +O5F Co3 1_555 1_555 +O6C Co1 1_555 1_555 +O6E Co1 1_555 1_555 +N2A Co2 1_555 1_555 +C14 C15 1_555 1_555 +C16 C21 1_555 1_555 +C17 C18 1_555 1_555 +C19 C20 1_555 1_555 +C22 C26 1_555 1_555 +C23 C24 1_555 1_555 +C25 C27 1_555 1_555 +C12F C13F 1_555 1_555 +C17F C18F 1_555 1_555 +O1D Co2B 1_555 1_555 +C14D C15D 1_555 1_555 +C16D C21D 1_555 1_555 +C19D C20D 1_555 1_555 +C22D C26D 1_555 1_555 +C23D C24D 1_555 1_555 +C25D C27D 1_555 1_555 +Co1B F1B 1_555 1_555 +Co3B F1B 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/NCR/ABEDIY.cif b/notebooks/CoRE-MOF/structures/NCR/ABEDIY.cif new file mode 100644 index 0000000..f163836 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/NCR/ABEDIY.cif @@ -0,0 +1,430 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ABEDIY +_symmetry_cell_setting orthorhombic +_symmetry_space_group_name_H-M 'P n m a' +_symmetry_Int_Tables_number 62 +_space_group_name_Hall '-P 2ac 2n' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 1/2-x,-y,1/2+z +3 -x,1/2+y,-z +4 1/2+x,1/2-y,1/2-z +5 -x,-y,-z +6 1/2+x,y,1/2-z +7 x,1/2-y,z +8 1/2-x,1/2+y,1/2+z +_cell_length_a 25.232(2) +_cell_length_b 23.862(2) +_cell_length_c 15.3537(14) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 9244.25 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Co1 Co 0.29726(8) 0.250000 0.59268(12) +Co2 Co 0.32310(9) 0.250000 0.36711(14) +Co3 Co 0.42732(8) 0.250000 0.51669(13) +P1 P 0.45189(11) 0.52489(9) 0.89016(15) +F1 F 0.3479(3) 0.250000 0.4959(4) +O1 O 0.2493(3) 0.6878(3) 1.0359(4) +O2 O 0.2962(5) 0.250000 0.2372(7) +N1 N 0.0095(4) 0.250000 0.9587(6) +O3 O 0.2316(3) 0.6877(4) 0.8928(5) +O4 O 0.621(2) 0.693(3) 0.673(5) +N2 N 0.2420(5) 0.250000 0.6994(6) +C1 C 0.3044(3) 0.6344(3) 0.9403(6) +C2 C 0.3908(4) 0.5654(3) 0.9147(6) +C3 C 0.1090(6) 0.250000 0.8699(8) +C4 C 0.1565(6) 0.250000 0.8153(8) +C5 C 0.2566(4) 0.6727(3) 0.9623(6) +C6 C 0.4866(4) 0.5695(4) 0.8132(6) +C7 C 0.5460(3) 0.6395(4) 0.7033(6) +C8 C 0.3757(4) 0.5771(4) 0.9973(6) +H1 H 0.394102 0.562183 1.044368 +C9 C 0.3976(4) 0.3777(3) 0.7161(5) +O5 O 0.5621(5) 0.6784(5) 0.5624(6) +C10 C 0.5773(4) 0.6759(4) 0.6442(6) +C11 C 0.3845(4) 0.3278(4) 0.6551(6) +C12 C 0.3328(4) 0.6115(4) 1.0106(6) +H2 H 0.322313 0.619878 1.067270 +C13 C 0.2197(5) 0.2026(4) 0.7296(6) +H3 H 0.232783 0.168664 0.708987 +C14 C 0.4278(4) 0.4666(4) 0.8274(7) +C15 C 0.0355(5) 0.2978(5) 0.9373(9) +H4 H 0.019683 0.331949 0.950679 +C16 C 0.1793(5) 0.2007(4) 0.7882(8) +H5 H 0.167296 0.166589 0.809718 +C17 C 0.3195(5) 0.6221(4) 0.8577(6) +H6 H 0.301051 0.636690 0.810466 +C18 C 0.3632(5) 0.5873(4) 0.8448(6) +H7 H 0.373819 0.578662 0.788398 +C19 C 0.0838(4) 0.2983(5) 0.8973(10) +H8 H 0.100459 0.332520 0.888026 +C20 C 0.4915(6) 0.5568(7) 0.7285(10) +H9 H 0.474461 0.524651 0.708790 +C21 C 0.5400(6) 0.6508(7) 0.7874(10) +H10 H 0.555834 0.682575 0.810968 +C22 C 0.5204(6) 0.5885(7) 0.6663(11) +H11 H 0.523080 0.578399 0.608022 +C23 C 0.5109(6) 0.6164(6) 0.8396(10) +H12 H 0.507733 0.626206 0.898010 +C24 C 0.4503(6) 0.4015(7) 0.7048(13) +H13 H 0.473936 0.387672 0.663625 +C25 C 0.4636(7) 0.4473(8) 0.7609(13) +H14 H 0.496167 0.464997 0.754102 +C26 C 0.3782(6) 0.4425(6) 0.8280(10) +H15 H 0.352658 0.456320 0.866036 +C27 C 0.3651(6) 0.3983(6) 0.7737(9) +H16 H 0.331490 0.382613 0.778517 +O6 O 0.4230(5) 0.3031(5) 0.6233(8) +O7 O 0.3372(15) 0.315(4) 0.656(7) +Cu1 Cu 0.48666(12) 0.47757(10) 0.99663(16) +O8 O 0.4114(6) 0.4440(7) 1.0390(11) +C28 C 0.3887(7) 0.4500(8) 1.1107(13) +N3 N 0.3504(7) 0.4144(8) 1.1384(13) +C29 C 0.3223(11) 0.4183(13) 1.2197(16) +C30 C 0.3349(18) 0.3671(15) 1.083(3) +H17 H 0.398390 0.479851 1.146210 +H18 H 0.297269 0.388152 1.223774 +H19 H 0.347067 0.415874 1.267038 +H20 H 0.303925 0.453466 1.222485 +H21 H 0.307514 0.345937 1.111041 +H22 H 0.321908 0.381079 1.028079 +H23 H 0.365046 0.343506 1.072681 +O9 O 0.5073(7) 0.3991(5) 0.9405(9) +C31 C 0.4817(8) 0.3609(7) 0.9064(9) +N4 N 0.5060(7) 0.3226(6) 0.8539(8) +C32 C 0.5636(5) 0.3288(7) 0.8399(11) +C33 C 0.4783(10) 0.2783(9) 0.8137(16) +H24 H 0.575922 0.299552 0.802061 +H25 H 0.570711 0.364586 0.813734 +H26 H 0.581684 0.326361 0.894795 +H27 H 0.445411 0.358145 0.916553 +C13F C 0.2197(5) 0.2974(4) 0.7296(6) +H3F H 0.232783 0.331336 0.708987 +C15F C 0.0355(5) 0.2022(5) 0.9373(9) +H4F H 0.019683 0.168051 0.950679 +C16F C 0.1793(5) 0.2993(4) 0.7882(8) +H5F H 0.167296 0.333411 0.809718 +C19F C 0.0838(4) 0.2017(5) 0.8973(10) +H8F H 0.100459 0.167480 0.888026 +O9F O 0.5073(7) 0.1009(5) 0.9405(9) +C31F C 0.4817(8) 0.1391(7) 0.9064(9) +N4F N 0.5060(7) 0.1774(6) 0.8539(8) +C32F C 0.5636(5) 0.1712(7) 0.8399(11) +C33F C 0.4783(10) 0.2217(9) 0.8137(16) +H24F H 0.575922 0.200448 0.802061 +H25F H 0.570711 0.135414 0.813734 +H26F H 0.581684 0.173639 0.894795 +H27F H 0.445411 0.141855 0.916553 +P1D P 0.54811(11) 0.47511(9) 0.10984(15) +O1D O 0.7507(3) 0.3122(3) -0.0359(4) +O3D O 0.7684(3) 0.3123(4) 0.1072(5) +O4D O 0.379(2) 0.307(3) 0.327(5) +C1D C 0.6956(3) 0.3656(3) 0.0597(6) +C2D C 0.6092(4) 0.4346(3) 0.0853(6) +C5D C 0.7434(4) 0.3273(3) 0.0377(6) +C6D C 0.5134(4) 0.4305(4) 0.1868(6) +C7D C 0.4540(3) 0.3605(4) 0.2967(6) +C8D C 0.6243(4) 0.4229(4) 0.0027(6) +H1D H 0.605898 0.437817 -0.044368 +C9D C 0.6024(4) 0.6223(3) 0.2839(5) +O5D O 0.4379(5) 0.3216(5) 0.4376(6) +C10D C 0.4227(4) 0.3241(4) 0.3558(6) +C11D C 0.6155(4) 0.6722(4) 0.3449(6) +C12D C 0.6672(4) 0.3885(4) -0.0106(6) +H2D H 0.677687 0.380122 -0.067270 +C14D C 0.5722(4) 0.5334(4) 0.1726(7) +C17D C 0.6805(5) 0.3779(4) 0.1423(6) +H6D H 0.698949 0.363310 0.189534 +C18D C 0.6368(5) 0.4127(4) 0.1552(6) +H7D H 0.626181 0.421338 0.211602 +C20D C 0.5085(6) 0.4432(7) 0.2715(10) +H9D H 0.525539 0.475349 0.291210 +C21D C 0.4600(6) 0.3492(7) 0.2126(10) +H10D H 0.444166 0.317425 0.189032 +C22D C 0.4796(6) 0.4115(7) 0.3337(11) +H11D H 0.476920 0.421601 0.391978 +C23D C 0.4891(6) 0.3836(6) 0.1604(10) +H12D H 0.492267 0.373794 0.101990 +C24D C 0.5497(6) 0.5985(7) 0.2952(13) +H13D H 0.526064 0.612328 0.336375 +C25D C 0.5364(7) 0.5527(8) 0.2391(13) +H14D H 0.503833 0.535003 0.245898 +C26D C 0.6218(6) 0.5575(6) 0.1720(10) +H15D H 0.647342 0.543680 0.133964 +C27D C 0.6349(6) 0.6017(6) 0.2263(9) +H16D H 0.668510 0.617387 0.221483 +O6D O 0.5770(5) 0.6969(5) 0.3767(8) +O7D O 0.6628(15) 0.685(4) 0.344(7) +Cu1D Cu 0.51334(12) 0.52243(10) 0.00337(16) +O8D O 0.5886(6) 0.5560(7) -0.0390(11) +C28D C 0.6113(7) 0.5500(8) -0.1107(13) +N3D N 0.6496(7) 0.5856(8) -0.1384(13) +C29D C 0.6777(11) 0.5817(13) -0.2197(16) +C30D C 0.6651(18) 0.6329(15) -0.083(3) +H17D H 0.601610 0.520149 -0.146210 +H18D H 0.702731 0.611848 -0.223774 +H19D H 0.652933 0.584126 -0.267038 +H20D H 0.696075 0.546534 -0.222485 +H21D H 0.692486 0.654063 -0.111041 +H22D H 0.678092 0.618921 -0.028079 +H23D H 0.634954 0.656494 -0.072681 +Co1A Co 0.20274(8) 0.750000 1.09268(12) +Co1B Co 0.70274(8) 0.750000 0.40732(12) +Co1C Co 0.79726(8) 0.250000 -0.09268(12) +Co2A Co 0.17690(9) 0.750000 0.86711(14) +Co2B Co 0.67690(9) 0.750000 0.63289(14) +Co2C Co 0.82310(9) 0.250000 0.13289(14) +Co3B Co 0.57268(8) 0.750000 0.48331(13) +Co3C Co -0.07268(8) 0.250000 0.98331(13) +P1_2 P 0.45189(11) 0.52489(9) -0.10984(15) +P1D_2 P 0.54811(11) 0.47511(9) 1.10984(15) +O1A O 0.2507(3) 0.3122(3) 0.5359(4) +O1G O 0.2507(3) 0.1878(3) 0.5359(4) +N1C N 0.5095(4) 0.250000 0.5413(6) +O3A O 0.2684(3) 0.3123(4) 0.3928(5) +O3G O 0.2684(3) 0.1877(4) 0.3928(5) +O4B O 0.379(2) 0.193(3) 0.327(5) +O5B O 0.4379(5) 0.1784(5) 0.4376(6) +O6F O 0.4230(5) 0.1969(5) 0.6233(8) +O7F O 0.3372(15) 0.185(4) 0.656(7) +Cu1_2 Cu 0.48666(12) 0.47757(10) -0.00337(16) +Cu1D_2 Cu 0.51334(12) 0.52243(10) 1.00337(16) +Cu1F Cu 0.48666(12) 0.02243(10) 0.99663(16) +O9D O 0.4927(7) 0.6009(5) 0.0595(9) +O10? O 0.3384(17) 0.312(5) 0.662(8) +O11? O 0.4170(6) 0.3198(5) 0.5904(9) +C34? C 0.3627(7) 0.4146(6) 0.7466(10) +H28? H 0.327340 0.410697 0.730662 +C35? C 0.3765(6) 0.4588(7) 0.8010(11) +H29? H 0.350424 0.483487 0.819912 +C36? C 0.4530(7) 0.3818(7) 0.7407(11) +H30? H 0.478102 0.356207 0.721128 +C37? C 0.4667(7) 0.4274(7) 0.7971(11) +H31? H 0.501731 0.431715 0.814394 +C38? C 0.4957(8) 0.6179(9) 0.6736(14) +H32? H 0.481664 0.626106 0.619019 +C39? C 0.4696(9) 0.5832(9) 0.7346(12) +H33? H 0.437111 0.568479 0.717742 +C40? C 0.5341(8) 0.5904(8) 0.8398(13) +H34? H 0.546910 0.581349 0.894738 +C41? C 0.5636(9) 0.6252(8) 0.7858(11) +H35? H 0.595801 0.639228 0.805458 +O12? O 0.624(3) 0.689(5) 0.666(7) +O13? O 0.5526(7) 0.7055(7) 0.5914(9) +H36? H 0.502478 0.256267 0.779732 +H37? H 0.462288 0.255176 0.857578 +H38? H 0.451233 0.293354 0.776495 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Co1 F1 1_555 1_555 +Co2 F1 1_555 1_555 +Co3 F1 1_555 1_555 +P1 C2 1_555 1_555 +O1 C5 1_555 1_555 +O2 Co2 1_555 1_555 +N1 C15 1_555 1_555 +O3 C5 1_555 1_555 +O4 C10 1_555 1_555 +N2 Co1 1_555 1_555 +C1 C5 1_555 1_555 +C2 C8 1_555 1_555 +C3 C4 1_555 1_555 +C4 C16 1_555 1_555 +C6 P1 1_555 1_555 +C7 C10 1_555 1_555 +C8 H1 1_555 1_555 +C9 C11 1_555 1_555 +O5 C10 1_555 1_555 +C11 O6 1_555 1_555 +C12 C1 1_555 1_555 +H2 C12 1_555 1_555 +C13 N2 1_555 1_555 +H3 C13 1_555 1_555 +C14 P1 1_555 1_555 +C15 H4 1_555 1_555 +C16 C13 1_555 1_555 +H5 C16 1_555 1_555 +C17 C1 1_555 1_555 +H6 C17 1_555 1_555 +C18 C2 1_555 1_555 +H7 C18 1_555 1_555 +C19 C3 1_555 1_555 +H8 C19 1_555 1_555 +C20 C6 1_555 1_555 +H9 C20 1_555 1_555 +C21 C7 1_555 1_555 +H10 C21 1_555 1_555 +C22 C7 1_555 1_555 +H11 C22 1_555 1_555 +C23 C6 1_555 1_555 +H12 C23 1_555 1_555 +C24 C9 1_555 1_555 +H13 C24 1_555 1_555 +C25 C14 1_555 1_555 +H14 C25 1_555 1_555 +C26 C14 1_555 1_555 +H15 C26 1_555 1_555 +C27 C9 1_555 1_555 +H16 C27 1_555 1_555 +O6 Co3 1_555 1_555 +O7 Co1 1_555 1_555 +Cu1 P1 1_555 1_555 +O8 Cu1 1_555 1_555 +C28 O8 1_555 1_555 +N3 C28 1_555 1_555 +C29 N3 1_555 1_555 +C30 N3 1_555 1_555 +H17 C28 1_555 1_555 +H18 C29 1_555 1_555 +H19 C29 1_555 1_555 +H20 C29 1_555 1_555 +H21 C30 1_555 1_555 +H22 C30 1_555 1_555 +H23 C30 1_555 1_555 +O9 Cu1 1_555 1_555 +C31 O9 1_555 1_555 +N4 C31 1_555 1_555 +C32 N4 1_555 1_555 +C33 N4 1_555 1_555 +H24 C32 1_555 1_555 +H25 C32 1_555 1_555 +H26 C32 1_555 1_555 +H27 C31 1_555 1_555 +C13F N2 1_555 1_555 +H3F C13F 1_555 1_555 +C15F N1 1_555 1_555 +H4F C15F 1_555 1_555 +C16F C4 1_555 1_555 +H5F C16F 1_555 1_555 +C19F C3 1_555 1_555 +H8F C19F 1_555 1_555 +O9F C31F 1_555 1_555 +C31F N4F 1_555 1_555 +N4F C32F 1_555 1_555 +C32F H24F 1_555 1_555 +C33F C33 1_555 1_555 +H25F C32F 1_555 1_555 +H26F C32F 1_555 1_555 +H27F C31F 1_555 1_555 +P1D C2D 1_555 1_555 +O1D C5D 1_555 1_555 +O3D C5D 1_555 1_555 +O4D Co2 1_555 1_555 +C1D C5D 1_555 1_555 +C2D C8D 1_555 1_555 +C6D P1D 1_555 1_555 +C7D C10D 1_555 1_555 +C8D H1D 1_555 1_555 +C9D C11D 1_555 1_555 +O5D Co3 1_555 1_555 +C10D O4D 1_555 1_555 +C11D O6D 1_555 1_555 +C12D C1D 1_555 1_555 +H2D C12D 1_555 1_555 +C14D P1D 1_555 1_555 +C17D C1D 1_555 1_555 +H6D C17D 1_555 1_555 +C18D C2D 1_555 1_555 +H7D C18D 1_555 1_555 +C20D C6D 1_555 1_555 +H9D C20D 1_555 1_555 +C21D C7D 1_555 1_555 +H10D C21D 1_555 1_555 +C22D C7D 1_555 1_555 +H11D C22D 1_555 1_555 +C23D C6D 1_555 1_555 +H12D C23D 1_555 1_555 +C24D C9D 1_555 1_555 +H13D C24D 1_555 1_555 +C25D C14D 1_555 1_555 +H14D C25D 1_555 1_555 +C26D C14D 1_555 1_555 +H15D C26D 1_555 1_555 +C27D C9D 1_555 1_555 +H16D C27D 1_555 1_555 +O6D Co3B 1_555 1_555 +O7D C11D 1_555 1_555 +Cu1D P1D 1_555 1_555 +O8D Cu1D 1_555 1_555 +C28D O8D 1_555 1_555 +N3D C28D 1_555 1_555 +C29D N3D 1_555 1_555 +C30D N3D 1_555 1_555 +H17D C28D 1_555 1_555 +H18D C29D 1_555 1_555 +H19D C29D 1_555 1_555 +H20D C29D 1_555 1_555 +H21D C30D 1_555 1_555 +H22D C30D 1_555 1_555 +H23D C30D 1_555 1_555 +Co1A O1 1_555 1_555 +Co1B O7D 1_555 1_555 +Co1C O1D 1_555 1_555 +Co2A O3 1_555 1_555 +Co2B O4 1_555 1_555 +Co2C O3D 1_555 1_555 +Co3B O5 1_555 1_555 +Co3C N1 1_555 1_555 +P1_2 Cu1D 1_555 1_555 +P1D_2 Cu1 1_555 1_555 +O1A Co1 1_555 1_555 +O1G Co1 1_555 1_555 +N1C Co3 1_555 1_555 +O3A Co2 1_555 1_555 +O3G Co2 1_555 1_555 +O4B Co2 1_555 1_555 +O5B Co3 1_555 1_555 +O6F Co3 1_555 1_555 +O7F Co1 1_555 1_555 +Cu1_2 P1D 1_555 1_555 +Cu1D_2 P1 1_555 1_555 +Cu1F O9F 1_555 1_555 +O9D Cu1D 1_555 1_555 +C8 C12 1_555 1_555 +C11 O7 1_555 1_555 +C15 C19 1_555 1_555 +C17 C18 1_555 1_555 +C20 C22 1_555 1_555 +C21 C23 1_555 1_555 +C24 C25 1_555 1_555 +C26 C27 1_555 1_555 +C13F C16F 1_555 1_555 +C15F C19F 1_555 1_555 +N4F C33F 1_555 1_555 +C8D C12D 1_555 1_555 +O5D C10D 1_555 1_555 +C17D C18D 1_555 1_555 +C20D C22D 1_555 1_555 +C21D C23D 1_555 1_555 +C24D C25D 1_555 1_555 +C26D C27D 1_555 1_555 +P1_2 Cu1_2 1_555 1_555 +P1D_2 Cu1D_2 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/NCR/ABEMIF.cif b/notebooks/CoRE-MOF/structures/NCR/ABEMIF.cif new file mode 100644 index 0000000..0e61a54 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/NCR/ABEMIF.cif @@ -0,0 +1,547 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ABEMIF +_symmetry_cell_setting cubic +_symmetry_space_group_name_H-M 'P m -3 m' +_symmetry_Int_Tables_number 221 +_space_group_name_Hall '-P 4 2 3' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -x,-y,z +3 -x,y,-z +4 x,-y,-z +5 z,x,y +6 z,-x,-y +7 -z,-x,y +8 -z,x,-y +9 y,z,x +10 -y,z,-x +11 y,-z,-x +12 -y,-z,x +13 y,x,-z +14 -y,-x,-z +15 y,-x,z +16 -y,x,z +17 x,z,-y +18 -x,z,y +19 -x,-z,-y +20 x,-z,y +21 z,y,-x +22 z,-y,x +23 -z,y,x +24 -z,-y,-x +25 -x,-y,-z +26 x,y,-z +27 x,-y,z +28 -x,y,z +29 -z,-x,-y +30 -z,x,y +31 z,x,-y +32 z,-x,y +33 -y,-z,-x +34 y,-z,x +35 -y,z,x +36 y,z,-x +37 -y,-x,z +38 y,x,z +39 -y,x,-z +40 y,-x,-z +41 -x,-z,y +42 x,-z,-y +43 x,z,y +44 -x,z,-y +45 -z,-y,x +46 -z,y,-x +47 z,-y,-x +48 z,y,x +_cell_length_a 15.3840(11) +_cell_length_b 15.3840(11) +_cell_length_c 15.3840(11) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 3640.89 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Cu1 Cu 0.33601(6) 0.5000 0.0000 +Cl1 Cl 0.5000 0.5000 0.0000 +O1 O 0.3134(3) 0.4145(3) -0.0899(3) +C1 C 0.3483(3) 0.3483(3) -0.1175(4) +C2 C 0.3069(3) 0.3069(3) -0.1964(4) +C3 C 0.3438(4) 0.2334(3) -0.2334(3) +H1 H 0.3933 0.2089 -0.2089 +O1G O 0.0899(3) 0.3134(3) -0.4145(3) +C1G C 0.1175(4) 0.3483(3) -0.3483(3) +C2G C 0.1964(4) 0.3069(3) -0.3069(3) +C3G C 0.2334(3) 0.3438(4) -0.2334(3) +H1G H 0.2089 0.3933 -0.2089 +O1J O 0.4145(3) 0.0899(3) -0.3134(3) +C1J C 0.3483(3) 0.1175(4) -0.3483(3) +C2J C 0.3069(3) 0.1964(4) -0.3069(3) +C3J C 0.2334(3) 0.2334(3) -0.3438(4) +H1J H 0.2089 0.2089 -0.3933 +O1KA O 0.4145(3) 0.3134(3) -0.0899(3) +O1OA O 0.3134(3) 0.0899(3) -0.4145(3) +O1SA O 0.0899(3) 0.4145(3) -0.3134(3) +Cu1A Cu 0.66399(6) 0.5000 0.0000 +O1A O 0.6866(3) 0.5855(3) -0.0899(3) +C1A C 0.6517(3) 0.6517(3) -0.1175(4) +C2A C 0.6931(3) 0.6931(3) -0.1964(4) +C3A C 0.6562(4) 0.7666(3) -0.2334(3) +H1A H 0.6067 0.7911 -0.2089 +O1E O 0.9101(3) 0.6866(3) -0.4145(3) +C1E C 0.8825(4) 0.6517(3) -0.3483(3) +C2E C 0.8036(4) 0.6931(3) -0.3069(3) +C3E C 0.7666(3) 0.6562(4) -0.2334(3) +H1E H 0.7911 0.6067 -0.2089 +O1I O 0.5855(3) 0.9101(3) -0.3134(3) +C1I C 0.6517(3) 0.8825(4) -0.3483(3) +C2I C 0.6931(3) 0.8036(4) -0.3069(3) +C3I C 0.7666(3) 0.7666(3) -0.3438(4) +H1I H 0.7911 0.7911 -0.3933 +O1JA O 0.5855(3) 0.6866(3) -0.0899(3) +O1QA O 0.6866(3) 0.9101(3) -0.4145(3) +O1TA O 0.9101(3) 0.5855(3) -0.3134(3) +Cu1E Cu 1.0000 0.66399(6) -0.5000 +Cl1D Cl 1.0000 0.5000 -0.5000 +Cu1D Cu 0.0000 0.33601(6) -0.5000 +Cl1D_2 Cl 0.0000 0.5000 -0.5000 +Cu1I Cu 0.5000 1.0000 -0.33601(6) +Cu1I_2 Cu 0.5000 0.0000 -0.33601(6) +Cu1H Cu 0.5000 0.0000 -0.66399(6) +O1K O 0.5855(3) 0.0899(3) -0.6866(3) +C1K C 0.6517(3) 0.1175(4) -0.6517(3) +C2K C 0.6931(3) 0.1964(4) -0.6931(3) +C3K C 0.7666(3) 0.2334(3) -0.6562(4) +H1K H 0.7911 0.2089 -0.6067 +O1B O 0.6866(3) 0.4145(3) -0.9101(3) +C1B C 0.6517(3) 0.3483(3) -0.8825(4) +C2B C 0.6931(3) 0.3069(3) -0.8036(4) +C3B C 0.6562(4) 0.2334(3) -0.7666(3) +H1B H 0.6067 0.2089 -0.7911 +O1D O 0.9101(3) 0.3134(3) -0.5855(3) +C1D C 0.8825(4) 0.3483(3) -0.6517(3) +C2D C 0.8036(4) 0.3069(3) -0.6931(3) +C3D C 0.7666(3) 0.3438(4) -0.7666(3) +H1D H 0.7911 0.3933 -0.7911 +O1NA O 0.6866(3) 0.0899(3) -0.5855(3) +O1UA O 0.9101(3) 0.4145(3) -0.6866(3) +O1LA O 0.5855(3) 0.3134(3) -0.9101(3) +Cu1L Cu 0.5000 0.33601(6) -1.0000 +O1L O 0.4145(3) 0.3134(3) -0.9101(3) +C1L C 0.3483(3) 0.3483(3) -0.8825(4) +C2L C 0.3069(3) 0.3069(3) -0.8036(4) +C3L C 0.2334(3) 0.3438(4) -0.7666(3) +H1L H 0.2089 0.3933 -0.7911 +O1S O 0.3134(3) 0.0899(3) -0.5855(3) +C1S C 0.3483(3) 0.1175(4) -0.6517(3) +C2S C 0.3069(3) 0.1964(4) -0.6931(3) +C3S C 0.3438(4) 0.2334(3) -0.7666(3) +H1S H 0.3933 0.2089 -0.7911 +O1V O 0.0899(3) 0.4145(3) -0.6866(3) +C1V C 0.1175(4) 0.3483(3) -0.6517(3) +C2V C 0.1964(4) 0.3069(3) -0.6931(3) +C3V C 0.2334(3) 0.2334(3) -0.6562(4) +H1V H 0.2089 0.2089 -0.6067 +O1Y O 0.3134(3) 0.4145(3) -0.9101(3) +O1CA O 0.0899(3) 0.3134(3) -0.5855(3) +O1GA O 0.4145(3) 0.0899(3) -0.6866(3) +Cu1L_2 Cu 0.5000 0.33601(6) 0.0000 +O1L_2 O 0.4145(3) 0.3134(3) 0.0899(3) +C1L_2 C 0.3483(3) 0.3483(3) 0.1175(4) +C2L_2 C 0.3069(3) 0.3069(3) 0.1964(4) +C3L_2 C 0.2334(3) 0.3438(4) 0.2334(3) +H1L_2 H 0.2089 0.3933 0.2089 +O1S_2 O 0.3134(3) 0.0899(3) 0.4145(3) +C1S_2 C 0.3483(3) 0.1175(4) 0.3483(3) +C2S_2 C 0.3069(3) 0.1964(4) 0.3069(3) +C3S_2 C 0.3438(4) 0.2334(3) 0.2334(3) +H1S_2 H 0.3933 0.2089 0.2089 +O1V_2 O 0.0899(3) 0.4145(3) 0.3134(3) +C1V_2 C 0.1175(4) 0.3483(3) 0.3483(3) +C2V_2 C 0.1964(4) 0.3069(3) 0.3069(3) +C3V_2 C 0.2334(3) 0.2334(3) 0.3438(4) +H1V_2 H 0.2089 0.2089 0.3933 +O1Y_2 O 0.3134(3) 0.4145(3) 0.0899(3) +O1CA_2 O 0.0899(3) 0.3134(3) 0.4145(3) +O1GA_2 O 0.4145(3) 0.0899(3) 0.3134(3) +Cu1M Cu 0.5000 0.66399(6) 0.0000 +Cu1M_2 Cu 0.5000 -0.33601(6) 0.0000 +O1N O 0.4145(3) -0.3134(3) -0.0899(3) +C1N C 0.3483(3) -0.3483(3) -0.1175(4) +C2N C 0.3069(3) -0.3069(3) -0.1964(4) +C3N C 0.2334(3) -0.3438(4) -0.2334(3) +H1N H 0.2089 -0.3933 -0.2089 +O1P O 0.3134(3) -0.0899(3) -0.4145(3) +C1P C 0.3483(3) -0.1175(4) -0.3483(3) +C2P C 0.3069(3) -0.1964(4) -0.3069(3) +C3P C 0.3438(4) -0.2334(3) -0.2334(3) +H1P H 0.3933 -0.2089 -0.2089 +O1W O 0.0899(3) -0.4145(3) -0.3134(3) +C1W C 0.1175(4) -0.3483(3) -0.3483(3) +C2W C 0.1964(4) -0.3069(3) -0.3069(3) +C3W C 0.2334(3) -0.2334(3) -0.3438(4) +H1W H 0.2089 -0.2089 -0.3933 +O1Z O 0.3134(3) -0.4145(3) -0.0899(3) +O1BA O 0.0899(3) -0.3134(3) -0.4145(3) +O1IA O 0.4145(3) -0.0899(3) -0.3134(3) +O1N_2 O 0.4145(3) 0.6866(3) -0.0899(3) +C1N_2 C 0.3483(3) 0.6517(3) -0.1175(4) +C2N_2 C 0.3069(3) 0.6931(3) -0.1964(4) +C3N_2 C 0.2334(3) 0.6562(4) -0.2334(3) +H1N_2 H 0.2089 0.6067 -0.2089 +O1P_2 O 0.3134(3) 0.9101(3) -0.4145(3) +C1P_2 C 0.3483(3) 0.8825(4) -0.3483(3) +C2P_2 C 0.3069(3) 0.8036(4) -0.3069(3) +C3P_2 C 0.3438(4) 0.7666(3) -0.2334(3) +H1P_2 H 0.3933 0.7911 -0.2089 +O1W_2 O 0.0899(3) 0.5855(3) -0.3134(3) +C1W_2 C 0.1175(4) 0.6517(3) -0.3483(3) +C2W_2 C 0.1964(4) 0.6931(3) -0.3069(3) +C3W_2 C 0.2334(3) 0.7666(3) -0.3438(4) +H1W_2 H 0.2089 0.7911 -0.3933 +O1Z_2 O 0.3134(3) 0.5855(3) -0.0899(3) +O1BA_2 O 0.0899(3) 0.6866(3) -0.4145(3) +O1IA_2 O 0.4145(3) 0.9101(3) -0.3134(3) +Cu1L_3 Cu -0.5000 0.33601(6) 0.0000 +O1O O -0.4145(3) 0.3134(3) -0.0899(3) +C1O C -0.3483(3) 0.3483(3) -0.1175(4) +C2O C -0.3069(3) 0.3069(3) -0.1964(4) +C3O C -0.2334(3) 0.3438(4) -0.2334(3) +H1O H -0.2089 0.3933 -0.2089 +O1R O -0.3134(3) 0.0899(3) -0.4145(3) +C1R C -0.3483(3) 0.1175(4) -0.3483(3) +C2R C -0.3069(3) 0.1964(4) -0.3069(3) +C3R C -0.3438(4) 0.2334(3) -0.2334(3) +H1R H -0.3933 0.2089 -0.2089 +O1T O -0.0899(3) 0.4145(3) -0.3134(3) +C1T C -0.1175(4) 0.3483(3) -0.3483(3) +C2T C -0.1964(4) 0.3069(3) -0.3069(3) +C3T C -0.2334(3) 0.2334(3) -0.3438(4) +H1T H -0.2089 0.2089 -0.3933 +O1AA O -0.3134(3) 0.4145(3) -0.0899(3) +O1DA O -0.0899(3) 0.3134(3) -0.4145(3) +O1FA O -0.4145(3) 0.0899(3) -0.3134(3) +Cu1_2 Cu 0.33601(6) -0.5000 0.0000 +Cu1_3 Cu 0.33601(6) 0.5000 -1.0000 +Cu1A_2 Cu -0.33601(6) 0.5000 0.0000 +Cu1A_3 Cu 0.66399(6) 0.5000 -1.0000 +Cu1D_2 Cu 0.0000 0.33601(6) 0.5000 +Cu1D_3 Cu 1.0000 0.33601(6) -0.5000 +Cu1E_2 Cu 0.0000 -0.33601(6) -0.5000 +Cu1E_3 Cu 0.0000 0.66399(6) -0.5000 +Cu1H_2 Cu 0.5000 0.0000 0.33601(6) +Cu1I_3 Cu -0.5000 0.0000 -0.33601(6) +Cu1P Cu 0.33601(6) 0.0000 -0.5000 +Cu1P_2 Cu 0.33601(6) 0.0000 0.5000 +Cu1P_3 Cu 0.33601(6) 1.0000 -0.5000 +Cu1Q Cu -0.33601(6) 0.0000 -0.5000 +Cu1Q_2 Cu 0.66399(6) 0.0000 -0.5000 +Cu1Q_3 Cu 0.66399(6) 1.0000 -0.5000 +Cu1T Cu 0.0000 -0.5000 -0.33601(6) +Cu1T_2 Cu 0.0000 0.5000 -0.33601(6) +Cu1T_3 Cu 1.0000 0.5000 -0.33601(6) +Cu1U Cu 0.0000 0.5000 -0.66399(6) +Cu1U_2 Cu 0.0000 0.5000 0.33601(6) +Cu1U_3 Cu 1.0000 0.5000 -0.66399(6) +Cl1_2 Cl -0.5000 0.5000 0.0000 +Cl1_3 Cl 0.5000 -0.5000 0.0000 +Cl1_4 Cl 0.5000 0.5000 -1.0000 +Cl1H Cl 0.5000 0.0000 -0.5000 +Cl1H_2 Cl 0.5000 1.0000 -0.5000 +O1B_2 O 0.6866(3) 0.4145(3) 0.0899(3) +O1C O 0.3134(3) 0.5855(3) 0.0899(3) +O1D_2 O -0.0899(3) 0.3134(3) -0.5855(3) +O1F O 1.0899(3) 0.6866(3) -0.5855(3) +O1H O 0.4145(3) -0.0899(3) -0.6866(3) +O1I_2 O 0.5855(3) -0.0899(3) -0.3134(3) +O1J_2 O 0.4145(3) 1.0899(3) -0.3134(3) +O1L_3 O -0.5855(3) 0.3134(3) 0.0899(3) +O1M O 0.5855(3) -0.3134(3) 0.0899(3) +O1M_2 O 0.5855(3) 0.6866(3) 0.0899(3) +O1O_2 O 0.5855(3) 0.3134(3) -1.0899(3) +O1O_3 O 0.5855(3) 0.3134(3) -0.0899(3) +O1X O 0.6866(3) 0.5855(3) 0.0899(3) +O1AA_2 O 0.6866(3) 0.4145(3) -0.0899(3) +O1BA_3 O 1.0899(3) 0.6866(3) -0.4145(3) +O1EA O 0.9101(3) 0.6866(3) -0.5855(3) +O1FA_2 O 0.5855(3) 0.0899(3) -0.3134(3) +O1FA_3 O 0.5855(3) 1.0899(3) -0.3134(3) +O1HA O 0.5855(3) -0.0899(3) -0.6866(3) +O1JA_2 O 0.5855(3) -0.3134(3) -0.0899(3) +O1KA_2 O -0.5855(3) 0.3134(3) -0.0899(3) +O1KA_3 O 0.4145(3) 0.3134(3) -1.0899(3) +O1LA_2 O -0.4145(3) 0.3134(3) 0.0899(3) +O1LA_3 O 0.5855(3) 0.3134(3) 0.0899(3) +O1MA O 0.4145(3) -0.3134(3) 0.0899(3) +O1MA_2 O 0.4145(3) 0.6866(3) 0.0899(3) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Cu1 Cl1 1_555 1_555 +Cl1 Cu1A 1_555 1_555 +O1 Cu1 1_555 1_555 +C1 O1 1_555 1_555 +C2 C1 1_555 1_555 +C3 C2 1_555 1_555 +H1 C3 1_555 1_555 +O1G C1G 1_555 1_555 +C1G C2G 1_555 1_555 +C2G C3G 1_555 1_555 +C3G C2 1_555 1_555 +H1G C3G 1_555 1_555 +O1J C1J 1_555 1_555 +C1J C2J 1_555 1_555 +C2J C3 1_555 1_555 +C3J C2G 1_555 1_555 +H1J C3J 1_555 1_555 +O1KA C1 1_555 1_555 +O1OA C1J 1_555 1_555 +O1SA C1G 1_555 1_555 +Cu1A O1A 1_555 1_555 +O1A C1A 1_555 1_555 +C1A C2A 1_555 1_555 +C2A C3A 1_555 1_555 +C3A H1A 1_555 1_555 +O1E C1E 1_555 1_555 +C1E C2E 1_555 1_555 +C2E C3E 1_555 1_555 +C3E C2A 1_555 1_555 +H1E C3E 1_555 1_555 +O1I C1I 1_555 1_555 +C1I C2I 1_555 1_555 +C2I C3A 1_555 1_555 +C3I C2E 1_555 1_555 +H1I C3I 1_555 1_555 +O1JA C1A 1_555 1_555 +O1QA C1I 1_555 1_555 +O1TA C1E 1_555 1_555 +Cu1E O1E 1_555 1_555 +Cl1D Cu1E 1_555 1_555 +Cu1D O1G 1_555 1_555 +Cl1D_2 Cu1D 1_555 1_555 +Cu1I O1I 1_555 1_555 +Cu1I_2 O1J 1_555 1_555 +Cu1H O1K 1_555 1_555 +O1K C1K 1_555 1_555 +C1K C2K 1_555 1_555 +C2K C3K 1_555 1_555 +C3K H1K 1_555 1_555 +O1B C1B 1_555 1_555 +C1B C2B 1_555 1_555 +C2B C3B 1_555 1_555 +C3B C2K 1_555 1_555 +H1B C3B 1_555 1_555 +O1D C1D 1_555 1_555 +C1D C2D 1_555 1_555 +C2D C3K 1_555 1_555 +C3D C2B 1_555 1_555 +H1D C3D 1_555 1_555 +O1NA C1K 1_555 1_555 +O1UA C1D 1_555 1_555 +O1LA C1B 1_555 1_555 +Cu1L O1LA 1_555 1_555 +O1L Cu1L 1_555 1_555 +C1L O1L 1_555 1_555 +C2L C1L 1_555 1_555 +C3L C2L 1_555 1_555 +H1L C3L 1_555 1_555 +O1S C1S 1_555 1_555 +C1S C2S 1_555 1_555 +C2S C3S 1_555 1_555 +C3S C2L 1_555 1_555 +H1S C3S 1_555 1_555 +O1V C1V 1_555 1_555 +C1V C2V 1_555 1_555 +C2V C3L 1_555 1_555 +C3V C2S 1_555 1_555 +H1V C3V 1_555 1_555 +O1Y C1L 1_555 1_555 +O1CA Cu1D 1_555 1_555 +O1GA Cu1H 1_555 1_555 +Cu1L_2 Cl1 1_555 1_555 +O1L_2 Cu1L_2 1_555 1_555 +C1L_2 O1L_2 1_555 1_555 +C2L_2 C1L_2 1_555 1_555 +C3L_2 C2L_2 1_555 1_555 +H1L_2 C3L_2 1_555 1_555 +O1S_2 C1S_2 1_555 1_555 +C1S_2 C2S_2 1_555 1_555 +C2S_2 C3S_2 1_555 1_555 +C3S_2 C2L_2 1_555 1_555 +H1S_2 C3S_2 1_555 1_555 +O1V_2 C1V_2 1_555 1_555 +C1V_2 C2V_2 1_555 1_555 +C2V_2 C3L_2 1_555 1_555 +C3V_2 C2S_2 1_555 1_555 +H1V_2 C3V_2 1_555 1_555 +O1Y_2 Cu1 1_555 1_555 +O1CA_2 C1V_2 1_555 1_555 +O1GA_2 C1S_2 1_555 1_555 +Cu1M Cl1 1_555 1_555 +Cu1M_2 O1N 1_555 1_555 +O1N C1N 1_555 1_555 +C1N C2N 1_555 1_555 +C2N C3N 1_555 1_555 +C3N H1N 1_555 1_555 +O1P C1P 1_555 1_555 +C1P C2P 1_555 1_555 +C2P C3P 1_555 1_555 +C3P C2N 1_555 1_555 +H1P C3P 1_555 1_555 +O1W C1W 1_555 1_555 +C1W C2W 1_555 1_555 +C2W C3N 1_555 1_555 +C3W C2P 1_555 1_555 +H1W C3W 1_555 1_555 +O1Z C1N 1_555 1_555 +O1BA C1W 1_555 1_555 +O1IA Cu1I_2 1_555 1_555 +O1N_2 Cu1M 1_555 1_555 +C1N_2 O1N_2 1_555 1_555 +C2N_2 C1N_2 1_555 1_555 +C3N_2 C2N_2 1_555 1_555 +H1N_2 C3N_2 1_555 1_555 +O1P_2 C1P_2 1_555 1_555 +C1P_2 C2P_2 1_555 1_555 +C2P_2 C3P_2 1_555 1_555 +C3P_2 C2N_2 1_555 1_555 +H1P_2 C3P_2 1_555 1_555 +O1W_2 C1W_2 1_555 1_555 +C1W_2 C2W_2 1_555 1_555 +C2W_2 C3N_2 1_555 1_555 +C3W_2 C2P_2 1_555 1_555 +H1W_2 C3W_2 1_555 1_555 +O1Z_2 Cu1 1_555 1_555 +O1BA_2 C1W_2 1_555 1_555 +O1IA_2 Cu1I 1_555 1_555 +Cu1L_3 O1O 1_555 1_555 +O1O C1O 1_555 1_555 +C1O C2O 1_555 1_555 +C2O C3O 1_555 1_555 +C3O H1O 1_555 1_555 +O1R C1R 1_555 1_555 +C1R C2R 1_555 1_555 +C2R C3R 1_555 1_555 +C3R C2O 1_555 1_555 +H1R C3R 1_555 1_555 +O1T C1T 1_555 1_555 +C1T C2T 1_555 1_555 +C2T C3O 1_555 1_555 +C3T C2R 1_555 1_555 +H1T C3T 1_555 1_555 +O1AA C1O 1_555 1_555 +O1DA Cu1D 1_555 1_555 +O1FA C1R 1_555 1_555 +Cu1_2 O1Z 1_555 1_555 +Cu1_3 O1Y 1_555 1_555 +Cu1A_2 O1AA 1_555 1_555 +Cu1A_3 O1B 1_555 1_555 +Cu1D_2 O1CA_2 1_555 1_555 +Cu1D_3 Cl1D 1_555 1_555 +Cu1E_2 O1BA 1_555 1_555 +Cu1E_3 Cl1D_2 1_555 1_555 +Cu1H_2 O1GA_2 1_555 1_555 +Cu1I_3 O1FA 1_555 1_555 +Cu1P O1OA 1_555 1_555 +Cu1P_2 O1S_2 1_555 1_555 +Cu1P_3 O1P_2 1_555 1_555 +Cu1Q O1R 1_555 1_555 +Cu1Q_2 O1NA 1_555 1_555 +Cu1Q_3 O1QA 1_555 1_555 +Cu1T O1W 1_555 1_555 +Cu1T_2 O1SA 1_555 1_555 +Cu1T_3 O1TA 1_555 1_555 +Cu1U Cl1D_2 1_555 1_555 +Cu1U_2 O1V_2 1_555 1_555 +Cu1U_3 Cl1D 1_555 1_555 +Cl1_2 Cu1L_3 1_555 1_555 +Cl1_3 Cu1M_2 1_555 1_555 +Cl1_4 Cu1L 1_555 1_555 +Cl1H Cu1I_2 1_555 1_555 +Cl1H_2 Cu1I 1_555 1_555 +O1B_2 Cu1A 1_555 1_555 +O1C Cu1 1_555 1_555 +O1D_2 Cu1D 1_555 1_555 +O1F Cu1E 1_555 1_555 +O1H Cu1H 1_555 1_555 +O1I_2 Cu1I_2 1_555 1_555 +O1J_2 Cu1I 1_555 1_555 +O1L_3 Cu1L_3 1_555 1_555 +O1M Cu1M_2 1_555 1_555 +O1M_2 Cu1M 1_555 1_555 +O1O_2 Cu1L 1_555 1_555 +O1O_3 Cu1L_2 1_555 1_555 +O1X Cu1A 1_555 1_555 +O1AA_2 Cu1A 1_555 1_555 +O1BA_3 Cu1E 1_555 1_555 +O1EA Cu1E 1_555 1_555 +O1FA_2 Cu1I_2 1_555 1_555 +O1FA_3 Cu1I 1_555 1_555 +O1HA Cu1H 1_555 1_555 +O1JA_2 Cu1M_2 1_555 1_555 +O1KA_2 Cu1L_3 1_555 1_555 +O1KA_3 Cu1L 1_555 1_555 +O1LA_2 Cu1L_3 1_555 1_555 +O1LA_3 Cu1L_2 1_555 1_555 +O1MA Cu1M_2 1_555 1_555 +O1MA_2 Cu1M 1_555 1_555 +C2J C3J 1_555 1_555 +O1KA Cu1L_2 1_555 1_555 +C2I C3I 1_555 1_555 +O1JA Cu1M 1_555 1_555 +Cl1D Cu1T_3 1_555 1_555 +Cl1D_2 Cu1T_2 1_555 1_555 +Cu1H Cl1H 1_555 1_555 +O1D Cu1D_3 1_555 1_555 +C2D C3D 1_555 1_555 +O1UA Cu1U_3 1_555 1_555 +O1S Cu1P 1_555 1_555 +C1S O1GA 1_555 1_555 +O1V Cu1U 1_555 1_555 +C1V O1CA 1_555 1_555 +C2V C3V 1_555 1_555 +C1L_2 O1Y_2 1_555 1_555 +C2V_2 C3V_2 1_555 1_555 +O1P Cu1P 1_555 1_555 +C1P O1IA 1_555 1_555 +C2W C3W 1_555 1_555 +C1N_2 O1Z_2 1_555 1_555 +C1P_2 O1IA_2 1_555 1_555 +O1W_2 Cu1T_2 1_555 1_555 +C2W_2 C3W_2 1_555 1_555 +O1BA_2 Cu1E_3 1_555 1_555 +O1T Cu1T_2 1_555 1_555 +C1T O1DA 1_555 1_555 +C2T C3T 1_555 1_555 +Cu1_2 Cl1_3 1_555 1_555 +Cu1_3 Cl1_4 1_555 1_555 +Cu1A_2 Cl1_2 1_555 1_555 +Cu1A_3 Cl1_4 1_555 1_555 +Cu1P Cl1H 1_555 1_555 +Cu1P_3 Cl1H_2 1_555 1_555 +Cu1Q_2 Cl1H 1_555 1_555 +Cu1Q_3 Cl1H_2 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/NCR/ABETIN.cif b/notebooks/CoRE-MOF/structures/NCR/ABETIN.cif new file mode 100644 index 0000000..c82c30d --- /dev/null +++ b/notebooks/CoRE-MOF/structures/NCR/ABETIN.cif @@ -0,0 +1,438 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ABETIN +_symmetry_cell_setting tetragonal +_symmetry_space_group_name_H-M 'I 41/a c d' +_symmetry_Int_Tables_number 142 +_space_group_name_Hall '-I 4bd 2c' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 1/4-y,3/4+x,1/4+z +3 -x,1/2-y,z +4 1/4+y,1/4-x,3/4+z +5 x,-y,1/2-z +6 1/2-x,y,-z +7 3/4+y,1/4+x,1/4-z +8 1/4-y,1/4-x,1/4-z +9 1/2+x,1/2+y,1/2+z +10 3/4-y,1/4+x,3/4+z +11 1/2-x,-y,1/2+z +12 3/4+y,3/4-x,1/4+z +13 1/2+x,1/2-y,-z +14 -x,1/2+y,1/2-z +15 1/4+y,3/4+x,3/4-z +16 3/4-y,3/4-x,3/4-z +17 -x,-y,-z +18 3/4+y,1/4-x,3/4-z +19 x,1/2+y,-z +20 3/4-y,3/4+x,1/4-z +21 -x,y,1/2+z +22 1/2+x,-y,z +23 1/4-y,3/4-x,3/4+z +24 3/4+y,3/4+x,3/4+z +25 1/2-x,1/2-y,1/2-z +26 1/4+y,3/4-x,1/4-z +27 1/2+x,y,1/2-z +28 1/4-y,1/4+x,3/4-z +29 1/2-x,1/2+y,z +30 x,1/2-y,1/2+z +31 3/4-y,1/4-x,1/4+z +32 1/4+y,1/4+x,1/4+z +_cell_length_a 26.9629(3) +_cell_length_b 26.9629(3) +_cell_length_c 27.5365(4) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 20019 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +_atom_site_thermal_displace_type +Cu1 Cu 0.7500 0.37085(6) 0.5000 0.0246 Uani +N1 N 0.4185(2) 0.4877(2) 0.6897(2) 0.0257 Uani +N2 N 0.6919(2) 0.4166(2) 0.4855(2) 0.0267 Uani +C1 C 0.3957(3) 0.4670(3) 0.6510(3) 0.0263 Uani +H1 H 0.3663 0.4497 0.6562 0.0320 Uiso +C2 C 0.4139(3) 0.4701(3) 0.6044(3) 0.0293 Uani +H2 H 0.3969 0.4556 0.5786 0.0350 Uiso +C3 C 0.4585(3) 0.4955(3) 0.5965(3) 0.0240 Uani +C4 C 0.4832(3) 0.5143(3) 0.6364(3) 0.0323 Uani +H3 H 0.5140 0.5294 0.6328 0.0390 Uiso +C5 C 0.4615(3) 0.5104(3) 0.6820(3) 0.0303 Uani +H4 H 0.4779 0.5243 0.7084 0.0370 Uiso +C6 C 0.4797(3) 0.4994(3) 0.5474(3) 0.0230 Uani +C7 C 0.5286(3) 0.4853(3) 0.5390(3) 0.0253 Uani +H5 H 0.5480 0.4758 0.5653 0.0300 Uiso +C8 C 0.5494(3) 0.4849(3) 0.4932(3) 0.0243 Uani +C9 C 0.5996(3) 0.4635(3) 0.4880(3) 0.0240 Uani +C10 C 0.6383(3) 0.4797(3) 0.5171(3) 0.0293 Uani +H6 H 0.6340 0.5066 0.5378 0.0350 Uiso +C11 C 0.6836(3) 0.4554(3) 0.5148(3) 0.0280 Uani +H7 H 0.7094 0.4666 0.5345 0.0340 Uiso +C12 C 0.6550(3) 0.4020(3) 0.4568(3) 0.0277 Uani +H8 H 0.6608 0.3759 0.4354 0.0330 Uiso +C13 C 0.6083(3) 0.4237(3) 0.4571(3) 0.0273 Uani +H9 H 0.5833 0.4118 0.4370 0.0330 Uiso +N1P N 0.5815(2) 0.5123(2) 0.3103(2) 0.0257 Uani +N2P N 0.3081(2) 0.5834(2) 0.5145(2) 0.0267 Uani +C1P C 0.6043(3) 0.5330(3) 0.3490(3) 0.0263 Uani +H1P H 0.6337 0.5503 0.3438 0.0320 Uiso +C2P C 0.5861(3) 0.5299(3) 0.3956(3) 0.0293 Uani +H2P H 0.6031 0.5444 0.4214 0.0350 Uiso +C3P C 0.5415(3) 0.5045(3) 0.4035(3) 0.0240 Uani +C4P C 0.5168(3) 0.4857(3) 0.3636(3) 0.0323 Uani +H3P H 0.4860 0.4706 0.3672 0.0390 Uiso +C5P C 0.5385(3) 0.4896(3) 0.3180(3) 0.0303 Uani +H4P H 0.5221 0.4757 0.2916 0.0370 Uiso +C6P C 0.5203(3) 0.5006(3) 0.4526(3) 0.0230 Uani +C7P C 0.4714(3) 0.5147(3) 0.4610(3) 0.0253 Uani +H5P H 0.4520 0.5242 0.4347 0.0300 Uiso +C8P C 0.4506(3) 0.5151(3) 0.5068(3) 0.0243 Uani +C9P C 0.4004(3) 0.5365(3) 0.5120(3) 0.0240 Uani +C10P C 0.3617(3) 0.5203(3) 0.4829(3) 0.0293 Uani +H6P H 0.3660 0.4934 0.4622 0.0350 Uiso +C11P C 0.3164(3) 0.5446(3) 0.4852(3) 0.0280 Uani +H7P H 0.2906 0.5334 0.4655 0.0340 Uiso +C12P C 0.3450(3) 0.5980(3) 0.5432(3) 0.0277 Uani +H8P H 0.3392 0.6241 0.5646 0.0330 Uiso +C13P C 0.3917(3) 0.5763(3) 0.5429(3) 0.0273 Uani +H9P H 0.4167 0.5882 0.5630 0.0330 Uiso +Cu1C Cu 0.62085(6) 0.5000 0.2500 0.0246 Uani +Cu1P Cu 0.2500 0.62915(6) 0.5000 0.0246 Uani +Cu1S Cu 0.37915(6) 0.5000 0.7500 0.0246 Uani +N1V N 0.7623(2) 0.3315(2) 0.4397(2) 0.0257 Uani +N1Y N 0.7377(2) 0.3315(2) 0.5603(2) 0.0257 Uani +N2E N 0.8081(2) 0.4166(2) 0.5145(2) 0.0267 Uani +C14 C 0.7108(12) 0.3108(13) 1.0066(12) 0.0330 Uiso +H10 H 0.6955 0.2800 1.0157 0.0490 Uiso +H11 H 0.7131 0.3320 1.0345 0.0490 Uiso +C15 C 0.692(3) 0.367(3) 0.928(2) 0.1100 Uiso +H12 H 0.7220 0.3565 0.9130 0.1630 Uiso +H13 H 0.6948 0.4004 0.9391 0.1630 Uiso +H14 H 0.6649 0.3645 0.9053 0.1630 Uiso +N3 N 0.681(2) 0.335(2) 0.9695(17) 0.1000 Uiso +H15 H 0.6592 0.3520 0.9866 0.1200 Uiso +H16 H 0.6643 0.3098 0.9565 0.1200 Uiso +W1 W 0.59143(2) 0.26973(2) 0.53347(2) 0.0302 Uani +W2 W 0.61303(2) 0.18220(2) 0.62211(2) 0.0292 Uani +W3 W 0.58979(2) 0.27557(2) 0.71660(2) 0.0287 Uani +P1 P 0.5000 0.2500 0.6250 0.0177 Uani +O1 O 0.6659(2) 0.1499(2) 0.6310(3) 0.0427 Uani +O2 O 0.5829(2) 0.1438(2) 0.5714(3) 0.0363 Uani +O3 O 0.5683(2) 0.1532(2) 0.6670(2) 0.0353 Uani +O4 O 0.6335(2) 0.2274(2) 0.5713(2) 0.0370 Uani +O5 O 0.6313(2) 0.2895(2) 0.4900(3) 0.0437 Uani +O6 O 0.5312(2) 0.3020(2) 0.5169(2) 0.0377 Uani +O7 O 0.54029(19) 0.22562(19) 0.5923(2) 0.0300 Uani +O8 O 0.6177(2) 0.2354(2) 0.6669(2) 0.0340 Uani +O9 O 0.6345(2) 0.2769(2) 0.7598(3) 0.0417 Uani +O10 O 0.5398(2) 0.3159(2) 0.7464(3) 0.0403 Uani +O7B O 0.45971(19) 0.27438(19) 0.5923(2) 0.0300 Uani +O7S O 0.52438(19) 0.29029(19) 0.6577(2) 0.0300 Uani +O7Y O 0.47562(19) 0.20971(19) 0.6577(2) 0.0300 Uani +W1B W 0.40857(2) 0.23027(2) 0.53347(2) 0.0302 Uani +W2B W 0.38697(2) 0.31780(2) 0.62211(2) 0.0292 Uani +W3B W 0.41021(2) 0.22443(2) 0.71660(2) 0.0287 Uani +O1B O 0.3341(2) 0.3501(2) 0.6310(3) 0.0427 Uani +O2B O 0.4171(2) 0.3562(2) 0.5714(3) 0.0363 Uani +O3B O 0.4317(2) 0.3468(2) 0.6670(2) 0.0353 Uani +O4B O 0.3665(2) 0.2726(2) 0.5713(2) 0.0370 Uani +O5B O 0.3687(2) 0.2105(2) 0.4900(3) 0.0437 Uani +O6B O 0.4688(2) 0.1980(2) 0.5169(2) 0.0377 Uani +O8B O 0.3823(2) 0.2646(2) 0.6669(2) 0.0340 Uani +O9B O 0.3655(2) 0.2231(2) 0.7598(3) 0.0417 Uani +O10B O 0.4602(2) 0.1841(2) 0.7464(3) 0.0403 Uani +W1S W 0.48027(2) 0.34143(2) 0.71653(2) 0.0302 Uani +W2S W 0.56780(2) 0.36303(2) 0.62789(2) 0.0292 Uani +W3S W 0.47443(2) 0.33979(2) 0.53340(2) 0.0287 Uani +O1S O 0.6001(2) 0.4159(2) 0.6190(3) 0.0427 Uani +O2S O 0.6062(2) 0.3329(2) 0.6786(3) 0.0363 Uani +O3S O 0.5968(2) 0.3183(2) 0.5830(2) 0.0353 Uani +O4S O 0.5226(2) 0.3835(2) 0.6787(2) 0.0370 Uani +O5S O 0.4605(2) 0.3813(2) 0.7600(3) 0.0437 Uani +O6S O 0.4480(2) 0.2812(2) 0.7331(2) 0.0377 Uani +O8S O 0.5146(2) 0.3677(2) 0.5831(2) 0.0340 Uani +O9S O 0.4731(2) 0.3845(2) 0.4902(3) 0.0417 Uani +O10S O 0.4341(2) 0.2898(2) 0.5036(3) 0.0403 Uani +W1Y W 0.51973(2) 0.15857(2) 0.71653(2) 0.0302 Uani +W2Y W 0.43220(2) 0.13697(2) 0.62789(2) 0.0292 Uani +W3Y W 0.52557(2) 0.16021(2) 0.53340(2) 0.0287 Uani +O1Y O 0.3999(2) 0.0841(2) 0.6190(3) 0.0427 Uani +O2Y O 0.3938(2) 0.1671(2) 0.6786(3) 0.0363 Uani +O3Y O 0.4032(2) 0.1817(2) 0.5830(2) 0.0353 Uani +O4Y O 0.4774(2) 0.1165(2) 0.6787(2) 0.0370 Uani +O5Y O 0.5395(2) 0.1187(2) 0.7600(3) 0.0437 Uani +O6Y O 0.5520(2) 0.2188(2) 0.7331(2) 0.0377 Uani +O8Y O 0.4854(2) 0.1323(2) 0.5831(2) 0.0340 Uani +O9Y O 0.5269(2) 0.1155(2) 0.4902(3) 0.0417 Uani +O10Y O 0.5659(2) 0.2102(2) 0.5036(3) 0.0403 Uani +H17? H 0.7435 0.3045 0.9942 0.0490 Uiso +loop_ +_atom_site_aniso_label +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_23 +_atom_site_aniso_U_13 +_atom_site_aniso_U_12 +Cu1 0.0145(7) 0.0302(8) 0.0290(8) 0.000 -0.0011(6) 0.000 +N1 0.027(3) 0.019(3) 0.031(3) 0.003(3) 0.000(3) 0.004(3) +N2 0.020(3) 0.028(3) 0.032(3) -0.001(3) -0.003(3) -0.003(3) +C1 0.029(4) 0.016(3) 0.034(4) -0.005(3) 0.003(3) -0.003(3) +C2 0.030(4) 0.020(4) 0.038(4) -0.008(3) 0.000(3) -0.005(3) +C3 0.023(4) 0.017(3) 0.032(4) 0.003(3) 0.005(3) 0.007(3) +C4 0.021(4) 0.038(5) 0.038(4) -0.001(4) -0.003(3) -0.007(3) +C5 0.025(4) 0.031(4) 0.035(4) -0.007(3) -0.003(3) -0.001(3) +C6 0.024(4) 0.017(3) 0.028(4) -0.005(3) 0.002(3) 0.003(3) +C7 0.020(4) 0.023(4) 0.033(4) 0.003(3) -0.005(3) 0.008(3) +C8 0.020(3) 0.016(3) 0.037(4) 0.002(3) -0.003(3) 0.003(3) +C9 0.019(4) 0.017(3) 0.036(4) 0.009(3) 0.001(3) 0.000(3) +C10 0.024(4) 0.024(4) 0.040(4) 0.000(3) 0.000(3) -0.002(3) +C11 0.019(4) 0.033(4) 0.032(4) 0.000(3) -0.003(3) -0.005(3) +C12 0.026(4) 0.021(4) 0.036(4) -0.006(3) -0.004(3) 0.003(3) +C13 0.015(3) 0.027(4) 0.040(4) -0.002(3) -0.005(3) 0.003(3) +N1P 0.027 0.019 0.031 0.003 0 0.004 +N2P 0.02 0.028 0.032 -0.001 -0.003 -0.003 +C1P 0.029 0.016 0.034 -0.005 0.003 -0.003 +C2P 0.03 0.02 0.038 -0.008 0 -0.005 +C3P 0.023 0.017 0.032 0.003 0.005 0.007 +C4P 0.021 0.038 0.038 -0.001 -0.003 -0.007 +C5P 0.025 0.031 0.035 -0.007 -0.003 -0.001 +C6P 0.024 0.017 0.028 -0.005 0.002 0.003 +C7P 0.02 0.023 0.033 0.003 -0.005 0.008 +C8P 0.02 0.016 0.037 0.002 -0.003 0.003 +C9P 0.019 0.017 0.036 0.009 0.001 0 +C10P 0.024 0.024 0.04 0 0 -0.002 +C11P 0.019 0.033 0.032 0 -0.003 -0.005 +C12P 0.026 0.021 0.036 -0.006 -0.004 0.003 +C13P 0.015 0.027 0.04 -0.002 -0.005 0.003 +Cu1C 0.0302 0.0145 0.029 0.0011 0 0 +Cu1P 0.0145 0.0302 0.029 0 -0.0011 0 +Cu1S 0.0302 0.0145 0.029 0.0011 0 0 +N1V 0.019 0.027 0.031 0 -0.003 0.004 +N1Y 0.019 0.027 0.031 0 -0.003 -0.004 +N2E 0.02 0.028 0.032 0.001 -0.003 0.003 +W1 0.0204(2) 0.0234(2) 0.0468(2) 0.00005(15) 0.00720(15) -0.00540(13) +W2 0.01579(19) 0.01997(19) 0.0518(3) -0.00300(15) 0.00127(15) 0.00430(12) +W3 0.01763(19) 0.0261(2) 0.0424(2) -0.00330(15) -0.00439(14) 0.00264(13) +P1 0.0103(9) 0.0103(9) 0.0326(19) 0.000 0.000 0.000 +O1 0.028(3) 0.026(3) 0.074(5) -0.006(3) 0.005(3) 0.005(3) +O2 0.031(3) 0.021(3) 0.057(4) 0.000(3) -0.003(3) -0.004(2) +O3 0.031(3) 0.022(3) 0.053(4) -0.005(3) 0.004(3) 0.001(2) +O4 0.029(3) 0.026(3) 0.056(4) 0.000(3) 0.002(3) -0.007(2) +O5 0.031(3) 0.041(4) 0.059(4) 0.005(3) 0.008(3) -0.013(3) +O6 0.038(3) 0.032(3) 0.043(3) 0.000(3) -0.002(3) -0.004(3) +O7 0.019(3) 0.021(3) 0.050(4) 0.002(2) 0.001(2) 0.001(2) +O8 0.027(3) 0.026(3) 0.049(4) -0.004(3) 0.006(3) -0.001(2) +O9 0.028(3) 0.045(4) 0.052(4) -0.009(3) -0.008(3) 0.001(3) +O10 0.029(3) 0.038(3) 0.054(4) -0.002(3) -0.002(3) 0.004(3) +O7B 0.019 0.021 0.05 -0.002 -0.001 0.001 +O7S 0.021 0.019 0.05 -0.001 0.002 -0.001 +O7Y 0.021 0.019 0.05 0.001 -0.002 -0.001 +W1B 0.0204 0.0234 0.0468 -5e-05 -0.0072 -0.0054 +W2B 0.01579 0.01997 0.0518 0.003 -0.00127 0.0043 +W3B 0.01763 0.0261 0.0424 0.0033 0.00439 0.00264 +O1B 0.028 0.026 0.074 0.006 -0.005 0.005 +O2B 0.031 0.021 0.057 0 0.003 -0.004 +O3B 0.031 0.022 0.053 0.005 -0.004 0.001 +O4B 0.029 0.026 0.056 0 -0.002 -0.007 +O5B 0.031 0.041 0.059 -0.005 -0.008 -0.013 +O6B 0.038 0.032 0.043 0 0.002 -0.004 +O8B 0.027 0.026 0.049 0.004 -0.006 -0.001 +O9B 0.028 0.045 0.052 0.009 0.008 0.001 +O10B 0.029 0.038 0.054 0.002 0.002 0.004 +W1S 0.0234 0.0204 0.0468 -0.0072 5e-05 0.0054 +W2S 0.01997 0.01579 0.0518 -0.00127 -0.003 -0.0043 +W3S 0.0261 0.01763 0.0424 0.00439 -0.0033 -0.00264 +O1S 0.026 0.028 0.074 -0.005 -0.006 -0.005 +O2S 0.021 0.031 0.057 0.003 0 0.004 +O3S 0.022 0.031 0.053 -0.004 -0.005 -0.001 +O4S 0.026 0.029 0.056 -0.002 0 0.007 +O5S 0.041 0.031 0.059 -0.008 0.005 0.013 +O6S 0.032 0.038 0.043 0.002 0 0.004 +O8S 0.026 0.027 0.049 -0.006 -0.004 0.001 +O9S 0.045 0.028 0.052 0.008 -0.009 -0.001 +O10S 0.038 0.029 0.054 0.002 -0.002 -0.004 +W1Y 0.0234 0.0204 0.0468 0.0072 -5e-05 0.0054 +W2Y 0.01997 0.01579 0.0518 0.00127 0.003 -0.0043 +W3Y 0.0261 0.01763 0.0424 -0.00439 0.0033 -0.00264 +O1Y 0.026 0.028 0.074 0.005 0.006 -0.005 +O2Y 0.021 0.031 0.057 -0.003 0 0.004 +O3Y 0.022 0.031 0.053 0.004 0.005 -0.001 +O4Y 0.026 0.029 0.056 0.002 0 0.007 +O5Y 0.041 0.031 0.059 0.008 -0.005 0.013 +O6Y 0.032 0.038 0.043 -0.002 0 0.004 +O8Y 0.026 0.027 0.049 0.006 0.004 0.001 +O9Y 0.045 0.028 0.052 -0.008 0.009 -0.001 +O10Y 0.038 0.029 0.054 -0.002 0.002 -0.004 +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +W1 O4 1_555 1_555 +W2 O1 1_555 1_555 +W3 O8 1_555 1_555 +P1 O7 1_555 1_555 +O2 W2 1_555 1_555 +O3 W2 1_555 1_555 +O4 W2 1_555 1_555 +O5 W1 1_555 1_555 +O6 W1 1_555 1_555 +O7 W1 1_555 1_555 +O8 W2 1_555 1_555 +O9 W3 1_555 1_555 +O10 W3 1_555 1_555 +Cu1 N2 1_555 1_555 +N1 C1 1_555 1_555 +N2 C11 1_555 1_555 +C1 H1 1_555 1_555 +C2 C1 1_555 1_555 +H2 C2 1_555 1_555 +C3 C2 1_555 1_555 +C4 C3 1_555 1_555 +H3 C4 1_555 1_555 +C5 N1 1_555 1_555 +H4 C5 1_555 1_555 +C6 C3 1_555 1_555 +C7 C6 1_555 1_555 +H5 C7 1_555 1_555 +C8 C7 1_555 1_555 +C9 C8 1_555 1_555 +C10 C9 1_555 1_555 +H6 C10 1_555 1_555 +C11 C10 1_555 1_555 +H7 C11 1_555 1_555 +C12 N2 1_555 1_555 +H8 C12 1_555 1_555 +C13 C9 1_555 1_555 +H9 C13 1_555 1_555 +C14 H10 1_555 1_555 +H11 C14 1_555 1_555 +C15 H12 1_555 1_555 +H13 C15 1_555 1_555 +H14 C15 1_555 1_555 +N3 C14 1_555 1_555 +H15 N3 1_555 1_555 +H16 N3 1_555 1_555 +O7B P1 1_555 1_555 +O7S W3 1_555 1_555 +O7Y P1 1_555 1_555 +W1B O7B 1_555 1_555 +W2B O7B 1_555 1_555 +W3B O7Y 1_555 1_555 +O1B W2B 1_555 1_555 +O2B W2B 1_555 1_555 +O3B W2B 1_555 1_555 +O4B W1B 1_555 1_555 +O5B W1B 1_555 1_555 +O6B W1B 1_555 1_555 +O8B W2B 1_555 1_555 +O9B W3B 1_555 1_555 +O10B W3B 1_555 1_555 +W1S O10 1_555 1_555 +W2S O7S 1_555 1_555 +W3S O6 1_555 1_555 +O1S W2S 1_555 1_555 +O2S W3 1_555 1_555 +O3S W1 1_555 1_555 +O4S W1S 1_555 1_555 +O5S W1S 1_555 1_555 +O6S W3B 1_555 1_555 +O8S W2S 1_555 1_555 +O9S W3S 1_555 1_555 +O10S W1B 1_555 1_555 +W1Y O3 1_555 1_555 +W2Y O7Y 1_555 1_555 +W3Y O2 1_555 1_555 +O1Y W2Y 1_555 1_555 +O2Y W3B 1_555 1_555 +O3Y W1B 1_555 1_555 +O4Y W1Y 1_555 1_555 +O5Y W1Y 1_555 1_555 +O6Y W3 1_555 1_555 +O8Y W2Y 1_555 1_555 +O9Y W3Y 1_555 1_555 +O10Y W1 1_555 1_555 +N1P C1P 1_555 1_555 +N2P C11P 1_555 1_555 +C1P H1P 1_555 1_555 +C2P C1P 1_555 1_555 +H2P C2P 1_555 1_555 +C3P C2P 1_555 1_555 +C4P C3P 1_555 1_555 +H3P C4P 1_555 1_555 +C5P N1P 1_555 1_555 +H4P C5P 1_555 1_555 +C6P C8 1_555 1_555 +C7P C6P 1_555 1_555 +H5P C7P 1_555 1_555 +C8P C6 1_555 1_555 +C9P C8P 1_555 1_555 +C10P C9P 1_555 1_555 +H6P C10P 1_555 1_555 +C11P C10P 1_555 1_555 +H7P C11P 1_555 1_555 +C12P N2P 1_555 1_555 +H8P C12P 1_555 1_555 +C13P C9P 1_555 1_555 +H9P C13P 1_555 1_555 +Cu1C N1P 1_555 1_555 +Cu1P N2P 1_555 1_555 +Cu1S N1 1_555 1_555 +N1V Cu1 1_555 1_555 +N1Y Cu1 1_555 1_555 +N2E Cu1 1_555 1_555 +W2 O7 1_555 1_555 +P1 O7S 1_555 1_555 +O7 W3Y 1_555 1_555 +C4 C5 1_555 1_555 +C12 C13 1_555 1_555 +C15 N3 1_555 1_555 +O7B W3S 1_555 1_555 +O7S W1S 1_555 1_555 +O7Y W1Y 1_555 1_555 +W2B O4B 1_555 1_555 +W3B O8B 1_555 1_555 +O2B W3S 1_555 1_555 +O3B W1S 1_555 1_555 +O6B W3Y 1_555 1_555 +O10B W1Y 1_555 1_555 +W1S O6S 1_555 1_555 +W2S O2S 1_555 1_555 +W2S O3S 1_555 1_555 +W2S O4S 1_555 1_555 +W3S O8S 1_555 1_555 +W3S O10S 1_555 1_555 +W1Y O6Y 1_555 1_555 +W2Y O2Y 1_555 1_555 +W2Y O3Y 1_555 1_555 +W2Y O4Y 1_555 1_555 +W3Y O8Y 1_555 1_555 +W3Y O10Y 1_555 1_555 +C3P C6P 1_555 1_555 +C4P C5P 1_555 1_555 +C7P C8P 1_555 1_555 +C12P C13P 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/NCR/ABINIM.cif b/notebooks/CoRE-MOF/structures/NCR/ABINIM.cif new file mode 100644 index 0000000..e0b1a85 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/NCR/ABINIM.cif @@ -0,0 +1,373 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ABINIM +_symmetry_cell_setting monoclinic +_symmetry_space_group_name_H-M 'I 2/a' +_symmetry_Int_Tables_number 15 +_space_group_name_Hall '-I 2ya' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 1/2-x,y,-z +3 1/2+x,1/2+y,1/2+z +4 -x,1/2+y,1/2-z +5 -x,-y,-z +6 1/2+x,-y,z +7 1/2-x,1/2-y,1/2-z +8 x,1/2-y,1/2+z +_cell_length_a 12.565(3) +_cell_length_b 28.660(7) +_cell_length_c 16.104(5) +_cell_angle_alpha 90 +_cell_angle_beta 109.569(3) +_cell_angle_gamma 90 +_cell_volume 5464.29 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +_atom_site_thermal_displace_type +Zn1 Zn 0.32963(8) 0.87630(3) 0.93169(6) 0.0578 Uani +C1 C 0.3388(8) 0.7894(3) 0.9303(7) 0.0730 Uani +C2 C 0.3482(7) 0.7385(3) 0.9324(6) 0.0614 Uani +C3 C 0.3178(8) 0.7140(3) 0.8558(6) 0.0775 Uani +H1 H 0.292706 0.729797 0.802329 0.0930 Uiso +C4 C 0.3237(7) 0.6649(3) 0.8566(6) 0.0723 Uani +H2 H 0.303789 0.648870 0.803374 0.0870 Uiso +C5 C 0.3581(6) 0.6402(2) 0.9338(5) 0.0559 Uani +C6 C 0.3869(7) 0.6652(3) 1.0132(5) 0.0624 Uani +H3 H 0.407178 0.649114 1.066398 0.0750 Uiso +C7 C 0.3857(7) 0.7150(3) 1.0135(6) 0.0630 Uani +H4 H 0.409130 0.731489 1.066271 0.0760 Uiso +C8 C 0.3591(6) 0.5891(3) 0.9305(5) 0.0508 Uani +C9 C 0.4550(6) 0.5630(2) 0.9813(4) 0.0445 Uani +C10 C 0.4519(5) 0.5131(2) 0.9755(4) 0.0428 Uani +C11 C 0.3534(6) 0.4908(2) 0.9177(4) 0.0455 Uani +C12 C 0.2620(6) 0.5173(2) 0.8667(5) 0.0463 Uani +C13 C 0.2678(6) 0.5655(3) 0.8721(5) 0.0551 Uani +H5 H 0.208057 0.582863 0.835133 0.0660 Uiso +C14 C 0.3536(6) 0.4407(3) 0.9160(5) 0.0573 Uani +H6 H 0.289475 0.425391 0.879949 0.0690 Uiso +C15 C 0.4409(6) 0.4153(3) 0.9635(5) 0.0553 Uani +H7 H 0.435341 0.382900 0.961415 0.0660 Uiso +C16 C 0.0891(6) 0.4678(3) 0.8256(5) 0.0596 Uani +H8 H 0.099681 0.464155 0.885209 0.0710 Uiso +C17 C 0.1636(6) 0.4949(2) 0.8001(5) 0.0446 Uani +C18 C 0.1449(6) 0.4994(3) 0.7113(5) 0.0586 Uani +H9 H 0.193839 0.517556 0.692675 0.0700 Uiso +C19 C 0.0549(6) 0.4774(3) 0.6487(5) 0.0563 Uani +H10 H 0.043442 0.481291 0.589038 0.0680 Uiso +C20 C -0.0174(6) 0.4498(2) 0.6755(5) 0.0491 Uani +C21 C -0.0011(6) 0.4460(3) 0.7634(6) 0.0648 Uani +H11 H -0.051388 0.428464 0.781857 0.0780 Uiso +C22 C -0.1147(8) 0.4222(3) 0.6104(6) 0.0579 Uani +C23 C 0.543(3) 0.9018(13) 0.913(3) 0.0771 Uani +H12 H 0.566520 0.899016 0.974341 0.0930 Uiso +C24 C 0.707(3) 0.9424(11) 0.938(2) 0.0793 Uani +H13 H 0.767026 0.921216 0.967618 0.1190 Uiso +H14 H 0.684272 0.959423 0.979929 0.1190 Uiso +H15 H 0.733925 0.963833 0.903004 0.1190 Uiso +C25 C 0.587(4) 0.9162(15) 0.7832(18) 0.0712 Uani +H16 H 0.524115 0.895816 0.758243 0.1070 Uiso +H17 H 0.653615 0.902629 0.775794 0.1070 Uiso +H18 H 0.572418 0.945835 0.753795 0.1070 Uiso +N1 N 0.613(2) 0.9169(10) 0.8756(18) 0.0758 Uani +O1 O 0.3776(5) 0.81422(19) 0.9996(4) 0.0801 Uani +O2 O 0.2914(6) 0.8097(2) 0.8594(5) 0.1035 Uani +O3 O -0.1887(5) 0.40602(18) 0.6359(4) 0.0675 Uani +O4 O -0.1081(5) 0.41964(18) 0.5339(4) 0.0679 Uani +O5 O 0.4451(6) 0.8945(2) 0.8749(5) 0.0899 Uani +C1D C 0.6612(8) 0.2106(3) 1.0697(7) 0.0730 Uani +C2D C 0.6518(7) 0.2615(3) 1.0676(6) 0.0614 Uani +C3D C 0.6822(8) 0.2860(3) 1.1442(6) 0.0775 Uani +H1D H 0.707294 0.270203 1.197671 0.0930 Uiso +C4D C 0.6763(7) 0.3351(3) 1.1434(6) 0.0723 Uani +H2D H 0.696211 0.351130 1.196626 0.0870 Uiso +C5D C 0.6419(6) 0.3598(2) 1.0662(5) 0.0559 Uani +C6D C 0.6131(7) 0.3348(3) 0.9868(5) 0.0624 Uani +H3D H 0.592822 0.350886 0.933602 0.0750 Uiso +C7D C 0.6143(7) 0.2850(3) 0.9865(6) 0.0630 Uani +H4D H 0.590870 0.268511 0.933729 0.0760 Uiso +C8D C 0.6409(6) 0.4109(3) 1.0695(5) 0.0508 Uani +C9D C 0.5450(6) 0.4370(2) 1.0187(4) 0.0445 Uani +C10D C 0.5481(5) 0.4869(2) 1.0245(4) 0.0428 Uani +C11D C 0.6466(6) 0.5092(2) 1.0823(4) 0.0455 Uani +C12D C 0.7380(6) 0.4827(2) 1.1333(5) 0.0463 Uani +C13D C 0.7322(6) 0.4345(3) 1.1279(5) 0.0551 Uani +H5D H 0.791943 0.417137 1.164867 0.0660 Uiso +C14D C 0.6464(6) 0.5593(3) 1.0840(5) 0.0573 Uani +H6D H 0.710525 0.574609 1.120051 0.0690 Uiso +C15D C 0.5591(6) 0.5847(3) 1.0365(5) 0.0553 Uani +H7D H 0.564659 0.617100 1.038585 0.0660 Uiso +C16D C 0.9109(6) 0.5322(3) 1.1744(5) 0.0596 Uani +H8D H 0.900319 0.535845 1.114791 0.0710 Uiso +C17D C 0.8364(6) 0.5051(2) 1.1999(5) 0.0446 Uani +C18D C 0.8551(6) 0.5006(3) 1.2887(5) 0.0586 Uani +H9D H 0.806161 0.482444 1.307325 0.0700 Uiso +C19D C 0.9451(6) 0.5226(3) 1.3513(5) 0.0563 Uani +H10D H 0.956558 0.518709 1.410962 0.0680 Uiso +C20D C 1.0174(6) 0.5502(2) 1.3245(5) 0.0491 Uani +C21D C 1.0011(6) 0.5540(3) 1.2366(6) 0.0648 Uani +H11D H 1.051388 0.571536 1.218143 0.0780 Uiso +C22D C 1.1147(8) 0.5778(3) 1.3896(6) 0.0579 Uani +O1D O 0.6224(5) 0.18578(19) 1.0004(4) 0.0801 Uani +O2D O 0.7086(6) 0.1903(2) 1.1406(5) 0.1035 Uani +O3D O 1.1887(5) 0.59398(18) 1.3641(4) 0.0675 Uani +O4D O 1.1081(5) 0.58036(18) 1.4661(4) 0.0679 Uani +Zn1D Zn 0.67037(8) 0.12370(3) 1.06831(6) 0.0578 Uani +C23D C 0.457(3) 0.0982(13) 1.087(3) 0.0771 Uani +H12D H 0.433480 0.100984 1.025659 0.0930 Uiso +C24D C 0.293(3) 0.0576(11) 1.062(2) 0.0793 Uani +H13D H 0.232974 0.078784 1.032382 0.1190 Uiso +H14D H 0.315728 0.040577 1.020071 0.1190 Uiso +H15D H 0.266075 0.036167 1.096996 0.1190 Uiso +C25D C 0.413(4) 0.0838(15) 1.2168(18) 0.0712 Uani +H16D H 0.475885 0.104184 1.241757 0.1070 Uiso +H17D H 0.346385 0.097371 1.224206 0.1070 Uiso +H18D H 0.427582 0.054165 1.246205 0.1070 Uiso +N1D N 0.387(2) 0.0831(10) 1.1244(18) 0.0758 Uani +O5D O 0.5549(6) 0.1055(2) 1.1251(5) 0.0899 Uani +Zn1B Zn -0.17037(8) 0.37630(3) 0.43169(6) 0.0578 Uani +Zn1C Zn -0.32963(8) 0.37630(3) 0.56831(6) 0.0578 Uani +Zn1F Zn 1.17037(8) 0.62370(3) 1.56831(6) 0.0578 Uani +Zn1G Zn 1.32963(8) 0.62370(3) 1.43169(6) 0.0578 Uani +O3C O 0.1887(5) 0.90602(18) 0.8641(4) 0.0675 Uani +O3G O 0.8113(5) 0.09398(18) 1.1359(4) 0.0675 Uani +O4B O 0.3919(5) 0.91964(18) 1.0339(4) 0.0679 Uani +O4F O 0.6081(5) 0.08036(18) 0.9661(4) 0.0679 Uani +C26? C 0.490(3) 0.8719(15) 0.840(2) 0.0783 Uani +H19? H 0.475261 0.840626 0.846986 0.0940 Uiso +C27? C 0.605(3) 0.8411(12) 0.755(2) 0.0903 Uani +H20? H 0.643409 0.857451 0.721652 0.1350 Uiso +H21? H 0.542264 0.824190 0.716271 0.1350 Uiso +H22? H 0.656373 0.819691 0.794823 0.1350 Uiso +C28? C 0.604(4) 0.9241(11) 0.814(3) 0.0736 Uani +H23? H 0.595435 0.938127 0.865589 0.1100 Uiso +H24? H 0.564442 0.942214 0.763127 0.1100 Uiso +H25? H 0.683060 0.923008 0.820647 0.1100 Uiso +N2? N 0.562(2) 0.8785(10) 0.7972(19) 0.0774 Uani +loop_ +_atom_site_aniso_label +_atom_site_aniso_U_11 +_atom_site_aniso_U_22 +_atom_site_aniso_U_33 +_atom_site_aniso_U_23 +_atom_site_aniso_U_13 +_atom_site_aniso_U_12 +Zn1 0.0573(6) 0.0389(5) 0.0563(6) -0.0077(5) -0.0087(4) 0.0143(5) +C1 0.074(7) 0.061(6) 0.085(7) -0.001(6) 0.028(6) 0.011(6) +C2 0.070(6) 0.037(5) 0.066(6) -0.002(5) 0.008(5) 0.011(4) +C3 0.106(8) 0.046(5) 0.057(6) 0.007(5) -0.004(5) 0.022(5) +C4 0.093(7) 0.043(5) 0.060(6) -0.006(4) -0.002(5) 0.009(5) +C5 0.061(5) 0.030(4) 0.054(5) -0.005(4) -0.011(4) 0.010(3) +C6 0.061(6) 0.060(6) 0.052(5) -0.004(5) 0.000(4) 0.000(4) +C7 0.071(6) 0.036(5) 0.075(6) -0.006(5) 0.015(5) 0.005(4) +C8 0.043(5) 0.045(5) 0.047(5) -0.007(4) -0.008(4) -0.001(4) +C9 0.054(5) 0.032(4) 0.038(4) -0.007(3) 0.003(4) 0.000(4) +C10 0.035(4) 0.039(4) 0.043(5) -0.007(3) -0.002(4) -0.007(3) +C11 0.046(5) 0.032(4) 0.044(5) -0.006(3) -0.004(4) 0.000(3) +C12 0.039(4) 0.041(5) 0.046(5) -0.007(4) -0.003(4) -0.006(4) +C13 0.041(5) 0.053(5) 0.054(5) 0.000(4) -0.007(4) 0.002(4) +C14 0.044(5) 0.055(5) 0.055(5) -0.012(4) -0.007(4) -0.006(4) +C15 0.050(5) 0.034(4) 0.063(5) -0.010(4) -0.006(4) -0.001(4) +C16 0.047(5) 0.074(6) 0.044(5) -0.012(4) -0.003(4) -0.017(5) +C17 0.042(5) 0.044(5) 0.039(5) -0.010(4) 0.002(4) 0.001(4) +C18 0.043(5) 0.056(5) 0.064(6) -0.004(4) 0.001(4) -0.013(4) +C19 0.054(5) 0.053(5) 0.051(5) -0.012(4) 0.003(4) -0.013(4) +C20 0.048(5) 0.038(5) 0.045(5) -0.002(4) -0.006(4) -0.002(4) +C21 0.042(5) 0.078(7) 0.064(6) -0.001(5) 0.004(5) -0.022(4) +C22 0.053(6) 0.034(5) 0.055(6) -0.006(4) -0.024(5) 0.007(4) +C23 0.065(7) 0.086(8) 0.080(8) 0.014(7) 0.024(7) 0.016(7) +C24 0.069(7) 0.089(8) 0.082(8) 0.015(7) 0.028(7) 0.016(7) +C25 0.062(9) 0.083(10) 0.074(10) 0.012(9) 0.030(9) 0.020(9) +N1 0.063(7) 0.086(8) 0.080(8) 0.016(7) 0.026(7) 0.015(7) +O1 0.098(5) 0.050(4) 0.087(5) -0.016(3) 0.024(4) -0.001(3) +O2 0.131(6) 0.050(4) 0.099(5) 0.004(4) -0.002(5) 0.022(4) +O3 0.056(4) 0.056(4) 0.068(4) 0.009(3) -0.009(3) -0.027(3) +O4 0.060(4) 0.058(4) 0.066(4) -0.021(3) -0.005(3) -0.002(3) +O5 0.111(6) 0.067(4) 0.103(5) 0.014(4) 0.051(5) 0.021(4) +C1D 0.074 0.061 0.085 -0.001 0.028 0.011 +C2D 0.07 0.037 0.066 -0.002 0.008 0.011 +C3D 0.106 0.046 0.057 0.007 -0.004 0.022 +C4D 0.093 0.043 0.06 -0.006 -0.002 0.009 +C5D 0.061 0.03 0.054 -0.005 -0.011 0.01 +C6D 0.061 0.06 0.052 -0.004 0 0 +C7D 0.071 0.036 0.075 -0.006 0.015 0.005 +C8D 0.043 0.045 0.047 -0.007 -0.008 -0.001 +C9D 0.054 0.032 0.038 -0.007 0.003 0 +C10D 0.035 0.039 0.043 -0.007 -0.002 -0.007 +C11D 0.046 0.032 0.044 -0.006 -0.004 0 +C12D 0.039 0.041 0.046 -0.007 -0.003 -0.006 +C13D 0.041 0.053 0.054 0 -0.007 0.002 +C14D 0.044 0.055 0.055 -0.012 -0.007 -0.006 +C15D 0.05 0.034 0.063 -0.01 -0.006 -0.001 +C16D 0.047 0.074 0.044 -0.012 -0.003 -0.017 +C17D 0.042 0.044 0.039 -0.01 0.002 0.001 +C18D 0.043 0.056 0.064 -0.004 0.001 -0.013 +C19D 0.054 0.053 0.051 -0.012 0.003 -0.013 +C20D 0.048 0.038 0.045 -0.002 -0.006 -0.002 +C21D 0.042 0.078 0.064 -0.001 0.004 -0.022 +C22D 0.053 0.034 0.055 -0.006 -0.024 0.007 +O1D 0.098 0.05 0.087 -0.016 0.024 -0.001 +O2D 0.131 0.05 0.099 0.004 -0.002 0.022 +O3D 0.056 0.056 0.068 0.009 -0.009 -0.027 +O4D 0.06 0.058 0.066 -0.021 -0.005 -0.002 +Zn1D 0.0573 0.0389 0.0563 -0.0077 -0.0087 0.0143 +C23D 0.065 0.086 0.08 0.014 0.024 0.016 +C24D 0.069 0.089 0.082 0.015 0.028 0.016 +C25D 0.062 0.083 0.074 0.012 0.03 0.02 +N1D 0.063 0.086 0.08 0.016 0.026 0.015 +O5D 0.111 0.067 0.103 0.014 0.051 0.021 +Zn1B 0.0573 0.0389 0.0563 -0.0077 -0.0087 0.0143 +Zn1C 0.0573 0.0389 0.0563 0.0077 -0.0087 -0.0143 +Zn1F 0.0573 0.0389 0.0563 -0.0077 -0.0087 0.0143 +Zn1G 0.0573 0.0389 0.0563 0.0077 -0.0087 -0.0143 +O3C 0.056 0.056 0.068 -0.009 -0.009 0.027 +O3G 0.056 0.056 0.068 -0.009 -0.009 0.027 +O4B 0.06 0.058 0.066 -0.021 -0.005 -0.002 +O4F 0.06 0.058 0.066 -0.021 -0.005 -0.002 +C26? 0.067(7) 0.086(8) 0.082(8) 0.014(7) 0.025(7) 0.018(7) +C27? 0.081(10) 0.095(10) 0.086(10) 0.014(9) 0.016(9) 0.014(9) +C28? 0.060(9) 0.082(10) 0.080(10) 0.008(9) 0.025(9) 0.018(8) +N2? 0.065(7) 0.087(8) 0.082(8) 0.013(7) 0.027(7) 0.019(7) +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Zn1 O1 1_555 1_555 +C1 C2 1_555 1_555 +C2 C3 1_555 1_555 +C3 H1 1_555 1_555 +C4 C3 1_555 1_555 +H2 C4 1_555 1_555 +C5 C4 1_555 1_555 +C6 C5 1_555 1_555 +H3 C6 1_555 1_555 +C7 C2 1_555 1_555 +H4 C7 1_555 1_555 +C8 C5 1_555 1_555 +C9 C8 1_555 1_555 +C10 C9 1_555 1_555 +C11 C10 1_555 1_555 +C12 C11 1_555 1_555 +C13 C8 1_555 1_555 +H5 C13 1_555 1_555 +C14 C11 1_555 1_555 +H6 C14 1_555 1_555 +C15 C14 1_555 1_555 +H7 C15 1_555 1_555 +C16 H8 1_555 1_555 +C17 C12 1_555 1_555 +C18 C17 1_555 1_555 +H9 C18 1_555 1_555 +C19 C18 1_555 1_555 +H10 C19 1_555 1_555 +C20 C19 1_555 1_555 +C21 C16 1_555 1_555 +H11 C21 1_555 1_555 +C22 C20 1_555 1_555 +C23 H12 1_555 1_555 +C24 H13 1_555 1_555 +H14 C24 1_555 1_555 +H15 C24 1_555 1_555 +C25 H16 1_555 1_555 +H17 C25 1_555 1_555 +H18 C25 1_555 1_555 +N1 C23 1_555 1_555 +O1 C1 1_555 1_555 +O2 Zn1 1_555 1_555 +O3 C22 1_555 1_555 +O4 C22 1_555 1_555 +O5 Zn1 1_555 1_555 +C1D C2D 1_555 1_555 +C2D C3D 1_555 1_555 +C3D H1D 1_555 1_555 +C4D C3D 1_555 1_555 +H2D C4D 1_555 1_555 +C5D C4D 1_555 1_555 +C6D C5D 1_555 1_555 +H3D C6D 1_555 1_555 +C7D C2D 1_555 1_555 +H4D C7D 1_555 1_555 +C8D C5D 1_555 1_555 +C9D C15 1_555 1_555 +C10D C10 1_555 1_555 +C11D C10D 1_555 1_555 +C12D C11D 1_555 1_555 +C13D C8D 1_555 1_555 +H5D C13D 1_555 1_555 +C14D C11D 1_555 1_555 +H6D C14D 1_555 1_555 +C15D C9 1_555 1_555 +H7D C15D 1_555 1_555 +C16D H8D 1_555 1_555 +C17D C12D 1_555 1_555 +C18D C17D 1_555 1_555 +H9D C18D 1_555 1_555 +C19D C18D 1_555 1_555 +H10D C19D 1_555 1_555 +C20D C19D 1_555 1_555 +C21D C16D 1_555 1_555 +H11D C21D 1_555 1_555 +C22D C20D 1_555 1_555 +O1D C1D 1_555 1_555 +O2D C1D 1_555 1_555 +O3D C22D 1_555 1_555 +O4D C22D 1_555 1_555 +Zn1D O1D 1_555 1_555 +C23D H12D 1_555 1_555 +C24D H13D 1_555 1_555 +H14D C24D 1_555 1_555 +H15D C24D 1_555 1_555 +C25D H16D 1_555 1_555 +H17D C25D 1_555 1_555 +H18D C25D 1_555 1_555 +N1D C23D 1_555 1_555 +O5D Zn1D 1_555 1_555 +Zn1B O4 1_555 1_555 +Zn1C O3 1_555 1_555 +Zn1F O4D 1_555 1_555 +Zn1G O3D 1_555 1_555 +O3C Zn1 1_555 1_555 +O3G Zn1D 1_555 1_555 +O4B Zn1 1_555 1_555 +O4F Zn1D 1_555 1_555 +C1 O2 1_555 1_555 +C6 C7 1_555 1_555 +C12 C13 1_555 1_555 +C16 C17 1_555 1_555 +C20 C21 1_555 1_555 +C23 O5 1_555 1_555 +C24 N1 1_555 1_555 +C25 N1 1_555 1_555 +C6D C7D 1_555 1_555 +C8D C9D 1_555 1_555 +C9D C10D 1_555 1_555 +C12D C13D 1_555 1_555 +C14D C15D 1_555 1_555 +C16D C17D 1_555 1_555 +C20D C21D 1_555 1_555 +O2D Zn1D 1_555 1_555 +C23D O5D 1_555 1_555 +C24D N1D 1_555 1_555 +C25D N1D 1_555 1_555 + +#END diff --git a/notebooks/CoRE-MOF/structures/NCR/ACATAA.cif b/notebooks/CoRE-MOF/structures/NCR/ACATAA.cif new file mode 100644 index 0000000..b65b059 --- /dev/null +++ b/notebooks/CoRE-MOF/structures/NCR/ACATAA.cif @@ -0,0 +1,573 @@ + +####################################################################### +# +# Cambridge Crystallographic Data Centre +# CCDC +# +####################################################################### +# +# If this CIF has been generated from an entry in the Cambridge +# Structural Database, then it will include bibliographic, chemical, +# crystal, experimental, refinement or atomic coordinate data resulting +# from the CCDC's data processing and validation procedures. +# +####################################################################### + +data_ACATAA +_symmetry_cell_setting tetragonal +_symmetry_space_group_name_H-M 'P 4/m m m' +_symmetry_Int_Tables_number 123 +_space_group_name_Hall '-P 4 2' +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 x,y,z +2 -y,x,z +3 y,-x,z +4 y,x,-z +5 -x,-y,z +6 -x,y,-z +7 x,-y,-z +8 -y,-x,-z +9 -x,-y,-z +10 y,-x,-z +11 -y,x,-z +12 -y,-x,z +13 x,y,-z +14 x,-y,z +15 -x,y,z +16 y,x,z +_cell_length_a 10.8660(2) +_cell_length_b 10.8660(2) +_cell_length_c 9.6705(5) +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_volume 1141.8 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_U_iso_or_equiv +_atom_site_thermal_displace_type +Cu1 Cu 1.00000 0.00000 0.1443(7) 0.0082 Uiso +O1 O 1.00000 0.1696(8) 0.120(1) 0.0146 Uiso +N1 N 1.00000 0.00000 0.369(3) 0.0146 Uiso +C1 C 0.930(2) 0.440(1) 0.109(2) 0.0146 Uiso +C2 C 1.00000 0.371(2) 0.0000 0.0146 Uiso +C3 C 0.89119 -0.06282 0.422(2) 0.0146 Uiso +C4 C 1.00000 0.12565 0.422(2) 0.0146 Uiso +C5 C 1.00000 0.230(2) 0.0000 0.0146 Uiso +F1 F 0.8563(9) 0.378(1) 0.197(1) 0.0146 Uiso +H1 H 0.8388 -0.0768 0.373(2) 0.0253 Uiso +H2 H 0.822 -0.0141 0.373(2) 0.0253 Uiso +H3 H 0.8891 -0.139 0.373(2) 0.0253 Uiso +O1L O 1.00000 0.1696(8) -0.120(1) 0.0146 Uiso +C1M C 0.930(2) 0.560(1) 0.109(2) 0.0146 Uiso +C1D C 1.070(2) 0.560(1) 0.109(2) 0.0146 Uiso +C1N C 1.070(2) 0.440(1) 0.109(2) 0.0146 Uiso +C1L C 0.930(2) 0.440(1) -0.109(2) 0.0146 Uiso +C1F C 0.930(2) 0.560(1) -0.109(2) 0.0146 Uiso +C1E C 1.070(2) 0.440(1) -0.109(2) 0.0146 Uiso +F1L F 0.8563(9) 0.378(1) -0.197(1) 0.0146 Uiso +C1H C 1.070(2) 0.560(1) -0.109(2) 0.0146 Uiso +F1E F 1.1437(9) 0.378(1) -0.197(1) 0.0146 Uiso +F1N F 1.1437(9) 0.378(1) 0.197(1) 0.0146 Uiso +C2D C 1.00000 0.629(2) 0.0000 0.0146 Uiso +F1H F 1.1437(9) 0.622(1) -0.197(1) 0.0146 Uiso +F1M F 0.8563(9) 0.622(1) 0.197(1) 0.0146 Uiso +F1F F 0.8563(9) 0.622(1) -0.197(1) 0.0146 Uiso +C5D C 1.00000 0.770(2) 0.0000 0.0146 Uiso +O1D O 1.00000 0.8304(8) 0.120(1) 0.0146 Uiso +O1H O 1.00000 0.8304(8) -0.120(1) 0.0146 Uiso +F1D F 1.1437(9) 0.622(1) 0.197(1) 0.0146 Uiso +C3C C 0.93718 -0.10881 0.578(2) 0.0146 Uiso +N1C N 1.00000 0.00000 0.631(3) 0.0146 Uiso +C3F C 0.89119 0.06282 0.578(2) 0.0146 Uiso +C3B C 0.93718 0.10881 0.422(2) 0.0146 Uiso +C3A C 1.06282 -0.10881 0.422(2) 0.0146 Uiso +C3E C 1.10881 -0.06282 0.578(2) 0.0146 Uiso +C3J C 1.06282 -0.10881 0.578(2) 0.0146 Uiso +C3N C 1.10881 -0.06282 0.422(2) 0.0146 Uiso +C3O C 0.93718 -0.10881 0.422(2) 0.0146 Uiso +C3M C 0.89119 0.06282 0.422(2) 0.0146 Uiso +C3I C 0.93718 0.10881 0.578(2) 0.0146 Uiso +C3L C 0.89119 -0.06282 0.578(2) 0.0146 Uiso +C3G C 1.06282 0.10881 0.578(2) 0.0146 Uiso +C3H C 1.10881 0.06282 0.578(2) 0.0146 Uiso +C3K C 1.06282 0.10881 0.422(2) 0.0146 Uiso +C3D C 1.10881 0.06282 0.422(2) 0.0146 Uiso +C4K C 0.87435 0.00000 0.422(2) 0.0146 Uiso +C4B C 1.12565 0.00000 0.422(2) 0.0146 Uiso +C4I C 1.12565 0.00000 0.578(2) 0.0146 Uiso +C4E C 1.00000 0.12565 0.578(2) 0.0146 Uiso +H1K H 1.0768 0.1612 0.373(2) 0.0253 Uiso +C4H C 1.00000 -0.12565 0.578(2) 0.0146 Uiso +C4J C 0.87435 0.00000 0.578(2) 0.0146 Uiso +C4M C 1.00000 -0.12565 0.422(2) 0.0146 Uiso +H1G H 1.0768 0.1612 0.627(2) 0.0253 Uiso +H1C H 0.9232 -0.1612 0.627(2) 0.0253 Uiso +H1F H 0.8388 0.0768 0.627(2) 0.0253 Uiso +H1I H 0.9232 0.1612 0.627(2) 0.0253 Uiso +H2F H 0.822 0.0141 0.627(2) 0.0253 Uiso +H1L H 0.8388 -0.0768 0.627(2) 0.0253 Uiso +H2C H 0.9859 -0.178 0.627(2) 0.0253 Uiso +H1A H 1.0768 -0.1612 0.373(2) 0.0253 Uiso +H1E H 1.1612 -0.0768 0.627(2) 0.0253 Uiso +H1J H 1.0768 -0.1612 0.627(2) 0.0253 Uiso +H2E H 1.178 -0.0141 0.627(2) 0.0253 Uiso +H1H H 1.1612 0.0768 0.627(2) 0.0253 Uiso +H2G H 1.0141 0.178 0.627(2) 0.0253 Uiso +H2I H 0.9859 0.178 0.627(2) 0.0253 Uiso +H3G H 1.139 0.1109 0.627(2) 0.0253 Uiso +H2H H 1.178 0.0141 0.627(2) 0.0253 Uiso +H3E H 1.1109 -0.139 0.627(2) 0.0253 Uiso +H2J H 1.0141 -0.178 0.627(2) 0.0253 Uiso +H3C H 0.861 -0.1109 0.627(2) 0.0253 Uiso +H2L H 0.822 -0.0141 0.627(2) 0.0253 Uiso +H3F H 0.8891 0.139 0.627(2) 0.0253 Uiso +H3I H 0.861 0.1109 0.627(2) 0.0253 Uiso +H3J H 1.139 -0.1109 0.627(2) 0.0253 Uiso +H3H H 1.1109 0.139 0.627(2) 0.0253 Uiso +H1M H 0.8388 0.0768 0.373(2) 0.0253 Uiso +H1B H 0.9232 0.1612 0.373(2) 0.0253 Uiso +H2M H 0.822 0.0141 0.373(2) 0.0253 Uiso +H1O H 0.9232 -0.1612 0.373(2) 0.0253 Uiso +H2O H 0.9859 -0.178 0.373(2) 0.0253 Uiso +H1N H 1.1612 -0.0768 0.373(2) 0.0253 Uiso +H2N H 1.178 -0.0141 0.373(2) 0.0253 Uiso +H1D H 1.1612 0.0768 0.373(2) 0.0253 Uiso +H2K H 1.0141 0.178 0.373(2) 0.0253 Uiso +H2B H 0.9859 0.178 0.373(2) 0.0253 Uiso +H3K H 1.139 0.1109 0.373(2) 0.0253 Uiso +H2D H 1.178 0.0141 0.373(2) 0.0253 Uiso +H3N H 1.1109 -0.139 0.373(2) 0.0253 Uiso +H2A H 1.0141 -0.178 0.373(2) 0.0253 Uiso +H3O H 0.861 -0.1109 0.373(2) 0.0253 Uiso +H3M H 0.8891 0.139 0.373(2) 0.0253 Uiso +H3B H 0.861 0.1109 0.373(2) 0.0253 Uiso +H3A H 1.139 -0.1109 0.373(2) 0.0253 Uiso +H3D H 1.1109 0.139 0.373(2) 0.0253 Uiso +H3L H 0.8891 -0.139 0.627(2) 0.0253 Uiso +O1A O 0.8304(8) 0.00000 0.120(1) 0.0146 Uiso +C1A C 0.560(1) -0.070(2) 0.109(2) 0.0146 Uiso +C2A C 0.629(2) 0.00000 0.0000 0.0146 Uiso +C5A C 0.770(2) 0.00000 0.0000 0.0146 Uiso +F1A F 0.622(1) -0.1437(9) 0.197(1) 0.0146 Uiso +O1J O 0.8304(8) 0.00000 -0.120(1) 0.0146 Uiso +C1O C 0.440(1) -0.070(2) 0.109(2) 0.0146 Uiso +C1B C 0.440(1) 0.070(2) 0.109(2) 0.0146 Uiso +C1K C 0.560(1) 0.070(2) 0.109(2) 0.0146 Uiso +C1J C 0.560(1) -0.070(2) -0.109(2) 0.0146 Uiso +C1C C 0.440(1) -0.070(2) -0.109(2) 0.0146 Uiso +C1G C 0.560(1) 0.070(2) -0.109(2) 0.0146 Uiso +F1J F 0.622(1) -0.1437(9) -0.197(1) 0.0146 Uiso +C1I C 0.440(1) 0.070(2) -0.109(2) 0.0146 Uiso +F1G F 0.622(1) 0.1437(9) -0.197(1) 0.0146 Uiso +F1K F 0.622(1) 0.1437(9) 0.197(1) 0.0146 Uiso +C2B C 0.371(2) 0.00000 0.0000 0.0146 Uiso +F1I F 0.378(1) 0.1437(9) -0.197(1) 0.0146 Uiso +F1O F 0.378(1) -0.1437(9) 0.197(1) 0.0146 Uiso +F1C F 0.378(1) -0.1437(9) -0.197(1) 0.0146 Uiso +C5B C 0.230(2) 0.00000 0.0000 0.0146 Uiso +O1B O 0.1696(8) 0.00000 0.120(1) 0.0146 Uiso +O1I O 0.1696(8) 0.00000 -0.120(1) 0.0146 Uiso +F1B F 0.378(1) 0.1437(9) 0.197(1) 0.0146 Uiso +Cu1L Cu 1.00000 0.00000 -0.1443(7) 0.0082 Uiso +O1B_2 O 1.1696(8) 0.00000 0.120(1) 0.0146 Uiso +O1M O 1.00000 -0.1696(8) 0.120(1) 0.0146 Uiso +Cu1_2 Cu 1.00000 1.00000 0.1443(7) 0.0082 Uiso +Cu1C Cu 1.00000 1.00000 -0.1443(7) 0.0082 Uiso +Cu1C_2 Cu 1.00000 0.00000 0.8557(7) 0.0082 Uiso +Cu1_3 Cu 0.00000 0.00000 0.1443(7) 0.0082 Uiso +Cu1C_3 Cu 0.00000 0.00000 -0.1443(7) 0.0082 Uiso +O1C O 1.1696(8) 0.00000 -0.120(1) 0.0146 Uiso +O1H_2 O 1.00000 -0.1696(8) -0.120(1) 0.0146 Uiso +N1C_2 N 1.00000 0.00000 -0.369(3) 0.0146 Uiso +loop_ +_geom_bond_atom_site_label_1 +_geom_bond_atom_site_label_2 +_geom_bond_site_symmetry_1 +_geom_bond_site_symmetry_2 +Cu1 O1 1_555 1_555 +O1 C5 1_555 1_555 +N1 Cu1 1_555 1_555 +C1 C2 1_555 1_555 +C2 C5 1_555 1_555 +C3 N1 1_555 1_555 +C4 N1 1_555 1_555 +C5 O1L 1_555 1_555 +F1 C1 1_555 1_555 +H1 C3 1_555 1_555 +H2 C3 1_555 1_555 +H3 C3 1_555 1_555 +O1L Cu1L 1_555 1_555 +C1M C1 1_555 1_555 +C1D C1M 1_555 1_555 +C1N C1 1_555 1_555 +C1L C2 1_555 1_555 +C1F C1L 1_555 1_555 +C1E C2 1_555 1_555 +F1L C1L 1_555 1_555 +C1H C1F 1_555 1_555 +F1E C1E 1_555 1_555 +F1N C1N 1_555 1_555 +C2D C1M 1_555 1_555 +F1H C1H 1_555 1_555 +F1M C1M 1_555 1_555 +F1F C1F 1_555 1_555 +C5D C2D 1_555 1_555 +O1D C5D 1_555 1_555 +O1H C5D 1_555 1_555 +F1D C1D 1_555 1_555 +C3C C3 1_555 1_555 +N1C C3C 1_555 1_555 +C3F N1C 1_555 1_555 +C3B N1 1_555 1_555 +C3A N1 1_555 1_555 +C3E N1C 1_555 1_555 +C3J C3C 1_555 1_555 +C3N N1 1_555 1_555 +C3O N1 1_555 1_555 +C3M N1 1_555 1_555 +C3I C4 1_555 1_555 +C3L C3 1_555 1_555 +C3G C4 1_555 1_555 +C3H N1C 1_555 1_555 +C3K N1 1_555 1_555 +C3D N1 1_555 1_555 +C4K N1 1_555 1_555 +C4B N1 1_555 1_555 +C4I N1C 1_555 1_555 +C4E C4 1_555 1_555 +H1K C4 1_555 1_555 +C4H C3C 1_555 1_555 +C4J C3 1_555 1_555 +C4M N1 1_555 1_555 +H1G C3G 1_555 1_555 +H1C C3C 1_555 1_555 +H1F C3F 1_555 1_555 +H1I C3F 1_555 1_555 +H2F C3F 1_555 1_555 +H1L C3C 1_555 1_555 +H2C C3C 1_555 1_555 +H1A C3A 1_555 1_555 +H1E C3E 1_555 1_555 +H1J C3E 1_555 1_555 +H2E C3E 1_555 1_555 +H1H C3G 1_555 1_555 +H2G C3I 1_555 1_555 +H2I C3I 1_555 1_555 +H3G C3G 1_555 1_555 +H2H C3E 1_555 1_555 +H3E C3E 1_555 1_555 +H2J C3C 1_555 1_555 +H3C C3C 1_555 1_555 +H2L C3F 1_555 1_555 +H3F C3F 1_555 1_555 +H3I C3F 1_555 1_555 +H3J C3E 1_555 1_555 +H3H C3G 1_555 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1_555 +C3O H1O 1_555 1_555 +C3O H2O 1_555 1_555 +C3O H2A 1_555 1_555 +C3O H3O 1_555 1_555 +C3M C3I 1_555 1_555 +C3M C4K 1_555 1_555 +C3M C4J 1_555 1_555 +C3M H1M 1_555 1_555 +C3M H1B 1_555 1_555 +C3M H2M 1_555 1_555 +C3M H3M 1_555 1_555 +C3M H3B 1_555 1_555 +C3I C3G 1_555 1_555 +C3I C4E 1_555 1_555 +C3I C4J 1_555 1_555 +C3I H1F 1_555 1_555 +C3I H1I 1_555 1_555 +C3I H3F 1_555 1_555 +C3I H3I 1_555 1_555 +C3L C4K 1_555 1_555 +C3L C4H 1_555 1_555 +C3L C4J 1_555 1_555 +C3L H1C 1_555 1_555 +C3L H2F 1_555 1_555 +C3L H1L 1_555 1_555 +C3L H3C 1_555 1_555 +C3L H2L 1_555 1_555 +C3L H3L 1_555 1_555 +C3G C3H 1_555 1_555 +C3G C3K 1_555 1_555 +C3G C3D 1_555 1_555 +C3G C4I 1_555 1_555 +C3G C4E 1_555 1_555 +C3G H2G 1_555 1_555 +C3G H2I 1_555 1_555 +C3H C3K 1_555 1_555 +C3H C3D 1_555 1_555 +C3H C4B 1_555 1_555 +C3H C4I 1_555 1_555 +C3H C4E 1_555 1_555 +C3H H1G 1_555 1_555 +C3H H2E 1_555 1_555 +C3H H1H 1_555 1_555 +C3H H3G 1_555 1_555 +C3H H2H 1_555 1_555 +C3H H3H 1_555 1_555 +C3K C3D 1_555 1_555 +C3K C4B 1_555 1_555 +C3K C4E 1_555 1_555 +C3K H1K 1_555 1_555 +C3K H2K 1_555 1_555 +C3K H2B 1_555 1_555 +C3K H3D 1_555 1_555 +C3D C4B 1_555 1_555 +C3D C4I 1_555 1_555 +C3D H1K 1_555 1_555 +C3D H2N 1_555 1_555 +C3D H1D 1_555 1_555 +C3D H3K 1_555 1_555 +C3D H2D 1_555 1_555 +C3D H3D 1_555 1_555 +C4K C4J 1_555 1_555 +C4K H1M 1_555 1_555 +C4K H2M 1_555 1_555 +C4K H3O 1_555 1_555 +C4K H3B 1_555 1_555 +C4B C4I 1_555 1_555 +C4B H1N 1_555 1_555 +C4B H2N 1_555 1_555 +C4B H1D 1_555 1_555 +C4B H3K 1_555 1_555 +C4B H2D 1_555 1_555 +C4B H3A 1_555 1_555 +C4I H1E 1_555 1_555 +C4I H2E 1_555 1_555 +C4I H1H 1_555 1_555 +C4I H3G 1_555 1_555 +C4I H2H 1_555 1_555 +C4I H3J 1_555 1_555 +C4E H1G 1_555 1_555 +C4E H1I 1_555 1_555 +C4E H2G 1_555 1_555 +C4E H2I 1_555 1_555 +C4E H3F 1_555 1_555 +C4E H3H 1_555 1_555 +H1K H2K 1_555 1_555 +H1K H3D 1_555 1_555 +C4H C4M 1_555 1_555 +C4H H1C 1_555 1_555 +C4H H2C 1_555 1_555 +C4H H1J 1_555 1_555 +C4H H3E 1_555 1_555 +C4H H2J 1_555 1_555 +C4H H3L 1_555 1_555 +C4J H1F 1_555 1_555 +C4J H2F 1_555 1_555 +C4J H1L 1_555 1_555 +C4J H3C 1_555 1_555 +C4J H2L 1_555 1_555 +C4J H3I 1_555 1_555 +C4M H1A 1_555 1_555 +C4M H1O 1_555 1_555 +C4M H2O 1_555 1_555 +C4M H3N 1_555 1_555 +C4M H2A 1_555 1_555 +H1G H2G 1_555 1_555 +H1G H3H 1_555 1_555 +H1C H2C 1_555 1_555 +H1C H3L 1_555 1_555 +H1F H2F 1_555 1_555 +H1F H3I 1_555 1_555 +H1I H2I 1_555 1_555 +H1I H3F 1_555 1_555 +H2F H2L 1_555 1_555 +H1L H3C 1_555 1_555 +H1L H2L 1_555 1_555 +H2C H2J 1_555 1_555 +H1A H3N 1_555 1_555 +H1A H2A 1_555 1_555 +H1E H2E 1_555 1_555 +H1E H3J 1_555 1_555 +H1J H3E 1_555 1_555 +H1J H2J 1_555 1_555 +H2E H2H 1_555 1_555 +H1H H3G 1_555 1_555 +H1H H2H 1_555 1_555 +H2G H2I 1_555 1_555 +H3G H3H 1_555 1_555 +H3E H3J 1_555 1_555 +H3C H3L 1_555 1_555 +H3F H3I 1_555 1_555 +H1M H2M 1_555 1_555 +H1M H3B 1_555 1_555 +H1B H2B 1_555 1_555 +H1B H3M 1_555 1_555 +H1O H2O 1_555 1_555 +H2O H2A 1_555 1_555 +H1N H2N 1_555 1_555 +H1N H3A 1_555 1_555 +H2N H2D 1_555 1_555 +H1D H3K 1_555 1_555 +H1D H2D 1_555 1_555 +H2K H2B 1_555 1_555 +H3K H3D 1_555 1_555 +H3N H3A 1_555 1_555 +H3M H3B 1_555 1_555 +C2A C1K 1_555 1_555 +O1J Cu1L 1_555 1_555 +C1B C1K 1_555 1_555 +C1B C2B 1_555 1_555 +C1J C1G 1_555 1_555 +C1C C2B 1_555 1_555 +C1G C1I 1_555 1_555 +C1I C2B 1_555 1_555 +Cu1_2 Cu1C 1_555 1_555 +Cu1_3 Cu1C_3 1_555 1_555 + +#END From 9c21b76fac8ccd9e1d50a3baca8c335e940b0d98 Mon Sep 17 00:00:00 2001 From: David Bardwell Date: Wed, 5 Mar 2025 10:40:00 +0000 Subject: [PATCH 2/6] Correct whitespace --- notebooks/CoRE-MOF/README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/notebooks/CoRE-MOF/README.md b/notebooks/CoRE-MOF/README.md index a748b81..88ae8c8 100644 --- a/notebooks/CoRE-MOF/README.md +++ b/notebooks/CoRE-MOF/README.md @@ -1,4 +1,4 @@ -# CoRE-MOF +# CoRE-MOF This package contains shared functionality that is used to export entries used by CoRE-MOF @@ -6,4 +6,4 @@ download_unmodified_MOFs_from_CSD.ipynb: a script for downloading structures of list_coremof_csd_unmodified_20250227.json: a list of structures of CSD-unmodified dataset. structures: an successful case by using the script. -Please see [the CoRE-MOF tools site](https://coremof-tools.readthedocs.io/en/latest/index.html) for more information. \ No newline at end of file +Please see [the CoRE-MOF tools site](https://coremof-tools.readthedocs.io/en/latest/index.html) for more information. From a0edafa9fff5b8ab74e75b4f035eb5d6c487717a Mon Sep 17 00:00:00 2001 From: David Bardwell Date: Wed, 5 Mar 2025 11:04:56 +0000 Subject: [PATCH 3/6] Improved readme --- notebooks/CoRE-MOF/README.md | 15 ++++++++++++++- 1 file changed, 14 insertions(+), 1 deletion(-) diff --git a/notebooks/CoRE-MOF/README.md b/notebooks/CoRE-MOF/README.md index 88ae8c8..8cb1fd9 100644 --- a/notebooks/CoRE-MOF/README.md +++ b/notebooks/CoRE-MOF/README.md @@ -1,9 +1,22 @@ # CoRE-MOF +## Introduction + This package contains shared functionality that is used to export entries used by CoRE-MOF download_unmodified_MOFs_from_CSD.ipynb: a script for downloading structures of CSD-unmodified dataset. list_coremof_csd_unmodified_20250227.json: a list of structures of CSD-unmodified dataset. structures: an successful case by using the script. -Please see [the CoRE-MOF tools site](https://coremof-tools.readthedocs.io/en/latest/index.html) for more information. +## Requirements + +[CoRe-MOF tools](https://coremof-tools.readthedocs.io/en/latest/index.html) +CSD Python API + +## Licensing Requirements + +CSD-Core or better + +## Authors + +[CoRE-MOF](https://coremof-tools.readthedocs.io/en/latest/index.html). From ac313ca5b532f994b4eacf5e5fba481f5b94fa53 Mon Sep 17 00:00:00 2001 From: David Bardwell Date: Wed, 5 Mar 2025 11:07:06 +0000 Subject: [PATCH 4/6] Corrected grammar --- notebooks/CoRE-MOF/README.md | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/notebooks/CoRE-MOF/README.md b/notebooks/CoRE-MOF/README.md index 8cb1fd9..79aed6c 100644 --- a/notebooks/CoRE-MOF/README.md +++ b/notebooks/CoRE-MOF/README.md @@ -10,8 +10,7 @@ structures: an successful case by using the script. ## Requirements -[CoRe-MOF tools](https://coremof-tools.readthedocs.io/en/latest/index.html) -CSD Python API +[CoRe-MOF tools](https://coremof-tools.readthedocs.io/en/latest/index.html), CSD Python API ## Licensing Requirements @@ -19,4 +18,4 @@ CSD-Core or better ## Authors -[CoRE-MOF](https://coremof-tools.readthedocs.io/en/latest/index.html). +[CoRE-MOF](https://coremof-tools.readthedocs.io/en/latest/index.html) From ea7573fbc9c87eab5cf5d154b8c670692b518054 Mon Sep 17 00:00:00 2001 From: David Bardwell Date: Wed, 5 Mar 2025 11:47:52 +0000 Subject: [PATCH 5/6] Added PACMAN requirement --- notebooks/CoRE-MOF/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/notebooks/CoRE-MOF/README.md b/notebooks/CoRE-MOF/README.md index 79aed6c..0777965 100644 --- a/notebooks/CoRE-MOF/README.md +++ b/notebooks/CoRE-MOF/README.md @@ -10,7 +10,7 @@ structures: an successful case by using the script. ## Requirements -[CoRe-MOF tools](https://coremof-tools.readthedocs.io/en/latest/index.html), CSD Python API +[CoRe-MOF tools](https://coremof-tools.readthedocs.io/en/latest/index.html), [PACMAN Charge](https://pubs.acs.org/doi/10.1021/acs.jctc.4c00434), CSD Python API ## Licensing Requirements From 25bb9069bb25c41cd69e14cb19ade607b8dbb7a0 Mon Sep 17 00:00:00 2001 From: David Bardwell Date: Wed, 5 Mar 2025 11:59:30 +0000 Subject: [PATCH 6/6] Corrected typo NO_JIRA --- notebooks/CoRE-MOF/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/notebooks/CoRE-MOF/README.md b/notebooks/CoRE-MOF/README.md index 0777965..b4f61f8 100644 --- a/notebooks/CoRE-MOF/README.md +++ b/notebooks/CoRE-MOF/README.md @@ -10,7 +10,7 @@ structures: an successful case by using the script. ## Requirements -[CoRe-MOF tools](https://coremof-tools.readthedocs.io/en/latest/index.html), [PACMAN Charge](https://pubs.acs.org/doi/10.1021/acs.jctc.4c00434), CSD Python API +[CoRE-MOF tools](https://coremof-tools.readthedocs.io/en/latest/index.html), [PACMAN Charge](https://pubs.acs.org/doi/10.1021/acs.jctc.4c00434), CSD Python API ## Licensing Requirements