# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics
# This journal is © The Owner Societies 2011


data_global
_journal_name_full               Phys.Chem.Chem.Phys.(PCCP)

_journal_coden_Cambridge         1326
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Consiglia Tedesco'
_publ_contact_author_email       ctedesco@unisa.it

_publ_section_title              
;
Acetylene and Argon Adsorption
in a Supramolecular Organic Zeolite
;
loop_
_publ_author_name
L.Erra
C.Tedesco
V.Cipolletti
L.Annunziata
C.Gaeta
M.Brunelli
;
Fitch
;
C.Knofel
P.Llewellyn
J.Atwood
P.Neri
# Attachment '- C2H2_298K.cif'

data_4
_database_code_depnum_ccdc_archive 'CCDC 832207'
_chemical_name_mineral           ??
_cell_length_a                   36.21801(21)
_cell_length_b                   36.21801(21)
_cell_length_c                   36.21801(21)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     47533.8(22)
_symmetry_space_group_name_H-M   222:2
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -z, y+1/2'
'-x, z+1/2, -y'
'-x, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'-x+1/2, -z+1/2, -y+1/2'
'-x+1/2, z, y'
'-x+1/2, y, -z+1/2'
'-y, -x, z+1/2'
'-y, -z, -x'
'-y, z+1/2, x+1/2'
'-y, x+1/2, -z'
'-y+1/2, -x+1/2, -z+1/2'
'-y+1/2, -z+1/2, x'
'-y+1/2, z, -x+1/2'
'-y+1/2, x, z'
'-z, -x, -y'
'-z, -y, x+1/2'
'-z, y+1/2, -x'
'-z, x+1/2, y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y, x'
'-z+1/2, x, -y+1/2'
'z, -x+1/2, -y+1/2'
'z, -y+1/2, x'
'z, y, -x+1/2'
'z, x, y'
'z+1/2, -x, y+1/2'
'z+1/2, -y, -x'
'z+1/2, y+1/2, x+1/2'
'z+1/2, x+1/2, -y'
'y, -x+1/2, z'
'y, -z+1/2, -x+1/2'
'y, z, x'
'y, x, -z+1/2'
'y+1/2, -x, -z'
'y+1/2, -z, x+1/2'
'y+1/2, z+1/2, -x'
'y+1/2, x+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'x, -z+1/2, y'
'x, z, -y+1/2'
'x, y, z'
'x+1/2, -y, z+1/2'
'x+1/2, -z, -y'
'x+1/2, z+1/2, y+1/2'
'x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.87238 0.06423 0.62376 1 1
H2 H 0 0.8909351 0.05158889 0.6381491 1 1
H3 H 0 0.868309 0.08810294 0.6349245 1 1
C4 C 0 0.8871238 0.06989381 0.5848555 1 1
C5 C 0 0.9096891 0.04218445 0.5691491 1 1
H6 H 0 0.9159359 0.02140386 0.5826624 1 1
C7 C 0 0.9220191 0.04649328 0.5340683 1 1
C8 C 0 0.9118107 0.07563322 0.5124199 1 1
H9 H 0 0.9196123 0.07690092 0.4881677 1 1
C10 C 0 0.88975 0.1032843 0.5268583 1 1
C11 C 0 0.8787141 0.09987748 0.5639337 1 1
C12 C 0 0.8774073 0.135085 0.5038744 1 1
H13 H 0 0.8968329 0.1412541 0.4867206 1 1
H14 H 0 0.8738291 0.1562031 0.5198065 1 1
C15 C 0 0.8411868 0.1286663 0.4850411 1 1
C16 C 0 0.8071429 0.1328452 0.5015562 1 1
C17 C 0 0.7744753 0.1274082 0.4832341 1 1
C18 C 0 0.7751096 0.1167419 0.4479923 1 1
H19 H 0 0.7531011 0.1130736 0.4356306 1 1
C20 C 0 0.8086374 0.1109222 0.4293237 1 1
C21 C 0 0.8410199 0.117383 0.4478187 1 1
H22 H 0 0.8632858 0.1143103 0.4355851 1 1
C23 C 0 0.7371458 0.1314719 0.5022682 1 1
H24 H 0 0.7376775 0.1531628 0.5178665 1 1
H25 H 0 0.7183687 0.1351469 0.483772 1 1
C26 C 0 0.7265308 0.09922449 0.5256376 1 1
C27 C 0 0.7323292 0.09916172 0.5635688 1 1
C28 C 0 0.7261591 0.06806378 0.5849883 1 1
C29 C 0 0.7102838 0.03759642 0.5679588 1 1
H30 H 0 0.7055122 0.01678595 0.5819661 1 1
C31 C 0 0.7012269 0.03728962 0.5302178 1 1
C32 C 0 0.7108466 0.06791737 0.510172 1 1
H33 H 0 0.7066175 0.06770837 0.4849902 1 1
C34 C 0 0.7364542 0.0659601 0.6252698 1 1
H35 H 0 0.7174851 0.05266653 0.6384272 1 1
H36 H 0 0.7374493 0.09068348 0.6352884 1 1
C37 C 0 0.7729747 0.04623006 0.6303804 1 1
C38 C 0 0.8062263 0.0649934 0.6271496 1 1
C39 C 0 0.8404288 0.04574988 0.629865 1 1
C40 C 0 0.8395033 0.009766393 0.6363651 1 1
H41 H 0 0.8617364 -0.002739003 0.6384095 1 1
C42 C 0 0.8068018 -0.01039691 0.6403138 1 1
C43 C 0 0.774138 0.008972195 0.6372441 1 1
H44 H 0 0.7521076 -0.003712349 0.6399323 1 1
C45 C 0 0.6799507 0.005610779 0.5137197 1 1
C46 C 0 0.8074464 -0.05175293 0.6506097 1 1
O47 O 0 0.945988 0.02008744 0.5196074 1 1
H48 H 0 0.9524778 0.006071604 0.5359667 1 1
O49 O 0 0.859837 0.1282895 0.5809577 1 1
H50 H 0 0.865314 0.1289078 0.6027708 1 1
O51 O 0 0.8078739 0.1452195 0.5380749 1 1
H52 H 0 0.8292265 0.148292 0.5445605 1 1
O53 O 0 0.8075461 0.1007176 0.3936118 1 1
H54 H 0 0.7860695 0.09910697 0.3869158 1 1
O55 O 0 0.7454232 0.1311208 0.5795144 1 1
O56 O 0 0.8063812 0.1014861 0.6200096 1 1
C57 C 0 0.7209088 0.1460743 0.6072826 1 1
H58 H 0 0.7077037 0.1264471 0.6188575 1 1
H59 H 0 0.703867 0.1626174 0.5959037 1 1
H60 H 0 0.7350075 0.1590771 0.6254513 1 1
C61 C 0 0.8098196 0.1245946 0.6515558 1 1
H62 H 0 0.7864343 0.1262324 0.6637374 1 1
H63 H 0 0.8276843 0.1143962 0.6680886 1 1
H64 H 0 0.8175515 0.1486035 0.6440785 1 1
C65 C 0 0.7056337 -0.02559001 0.503385 1 1
H66 H 0 0.7183769 -0.03399153 0.5248466 0.5 1
H67 H 0 0.7231521 -0.01705136 0.4855484 0.5 1
H68 H 0 0.6916787 -0.04543457 0.4930658 0.5 1
H69 H 0 0.7036673 -0.03028241 0.4774464 0.5 1
H70 H 0 0.6988685 -0.04725037 0.5167496 0.5 1
H71 H 0 0.7303975 -0.01888466 0.5092957 0.5 1
C72 C 0 0.6639461 0.01290107 0.4775161 1 1
H73 H 0 0.6459104 0.03209804 0.4795502 0.5 1
H74 H 0 0.6524625 -0.009052999 0.4683459 0.5 1
H75 H 0 0.682974 0.02042779 0.4608933 0.5 1
H76 H 0 0.6749875 -0.003085132 0.4596474 0.5 1
H77 H 0 0.6684552 0.03796937 0.4708319 0.5 1
H78 H 0 0.6379701 0.008555435 0.4783877 0.5 1
C79 C 0 0.6530311 -0.006732786 0.5401136 1 1
H80 H 0 0.6652643 -0.01462108 0.5620613 0.5 1
H81 H 0 0.6393867 -0.02684011 0.5298882 0.5 1
H82 H 0 0.6364887 0.01301557 0.5457158 0.5 1
H83 H 0 0.6288656 -0.004371073 0.5297313 0.5 1
H84 H 0 0.6546819 0.007973406 0.561952 0.5 1
H85 H 0 0.6575286 -0.03201721 0.5461413 0.5 1
C86 C 0 0.8032518 -0.05776454 0.6910838 1 1
H87 H 0 0.822599 -0.04523867 0.7038831 0.5 1
H88 H 0 0.8045412 -0.08366748 0.6962589 0.5 1
H89 H 0 0.7799304 -0.04838845 0.6990356 0.5 1
H90 H 0 0.7821604 -0.07296598 0.6955617 0.5 1
H91 H 0 0.8001278 -0.0345574 0.7031195 0.5 1
H92 H 0 0.8247567 -0.06978548 0.7004989 0.5 1
C93 C 0 0.8455794 -0.06651197 0.649265 1 1
H94 H 0 0.8602 -0.05474834 0.6678999 0.5 1
H95 H 0 0.8561167 -0.06169769 0.6255219 0.5 1
H96 H 0 0.8451876 -0.09250004 0.6536808 0.5 1
H97 H 0 0.8474413 -0.08460052 0.6302037 0.5 1
H98 H 0 0.851602 -0.07754809 0.6724591 0.5 1
H99 H 0 0.8624753 -0.04684617 0.6444258 0.5 1
C100 C 0 0.7827075 -0.07096069 0.6271743 1 1
H101 H 0 0.7906243 -0.06848279 0.6020918 0.5 1
H102 H 0 0.7584454 -0.06074431 0.6297005 0.5 1
H103 H 0 0.7822941 -0.0964639 0.6337312 0.5 1
H104 H 0 0.7636403 -0.08195527 0.6416069 0.5 1
H105 H 0 0.7958154 -0.08972123 0.6140083 0.5 1
H106 H 0 0.7719679 -0.05399146 0.6099819 0.5 1
O127 O 0 0.94889 -0.05111 0.55111 0.333 1
C108 C 0 0.78294 0.23326 0.63758 0.69802 60
C109 C 0 0.787259 0.2282327 0.6697835 0.69802 60
H118 H 0 0.7793864 0.2373976 0.6110819 0.69802 60
H119 H 0 0.7908138 0.2240958 0.6962815 0.69802 60

# Attachment '- C2H2_173K.cif'

data_3
_database_code_depnum_ccdc_archive 'CCDC 832208'
_chemical_name_mineral           ??
_cell_length_a                   36.2602(4)
_cell_length_b                   36.2602(4)
_cell_length_c                   36.2602(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     47684.1(14)
_symmetry_space_group_name_H-M   222:2
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -z, y+1/2'
'-x, z+1/2, -y'
'-x, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'-x+1/2, -z+1/2, -y+1/2'
'-x+1/2, z, y'
'-x+1/2, y, -z+1/2'
'-y, -x, z+1/2'
'-y, -z, -x'
'-y, z+1/2, x+1/2'
'-y, x+1/2, -z'
'-y+1/2, -x+1/2, -z+1/2'
'-y+1/2, -z+1/2, x'
'-y+1/2, z, -x+1/2'
'-y+1/2, x, z'
'-z, -x, -y'
'-z, -y, x+1/2'
'-z, y+1/2, -x'
'-z, x+1/2, y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y, x'
'-z+1/2, x, -y+1/2'
'z, -x+1/2, -y+1/2'
'z, -y+1/2, x'
'z, y, -x+1/2'
'z, x, y'
'z+1/2, -x, y+1/2'
'z+1/2, -y, -x'
'z+1/2, y+1/2, x+1/2'
'z+1/2, x+1/2, -y'
'y, -x+1/2, z'
'y, -z+1/2, -x+1/2'
'y, z, x'
'y, x, -z+1/2'
'y+1/2, -x, -z'
'y+1/2, -z, x+1/2'
'y+1/2, z+1/2, -x'
'y+1/2, x+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'x, -z+1/2, y'
'x, z, -y+1/2'
'x, y, z'
'x+1/2, -y, z+1/2'
'x+1/2, -z, -y'
'x+1/2, z+1/2, y+1/2'
'x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.87339 0.06357 0.62519 1 1.00(30)
H2 H 0 0.8919368 0.05113245 0.6397072 1 1.00(30)
H3 H 0 0.868956 0.08734959 0.6363387 1 1.00(30)
C4 C 0 0.8883937 0.06945253 0.5864724 1 1.00(30)
C5 C 0 0.9113813 0.04205714 0.5709454 1 1.00(30)
H6 H 0 0.9177355 0.02135282 0.5844673 1 1.00(30)
C7 C 0 0.9239559 0.04655331 0.5360234 1 1.00(30)
C8 C 0 0.9136224 0.07557407 0.5143534 1 1.00(30)
H9 H 0 0.9216134 0.0769653 0.4902021 1 1.00(30)
C10 C 0 0.8911507 0.1029189 0.5286183 1 1.00(30)
C11 C 0 0.8798406 0.09933514 0.5655451 1 1.00(30)
C12 C 0 0.8786674 0.1345749 0.5055994 1 1.00(30)
H13 H 0 0.8981491 0.1409817 0.4886474 1 1.00(30)
H14 H 0 0.8747146 0.1556014 0.5215102 1 1.00(30)
C15 C 0 0.8426622 0.1280021 0.4865171 1 1.00(30)
C16 C 0 0.8085197 0.1319478 0.5027782 1 1.00(30)
C17 C 0 0.7760539 0.1263743 0.484234 1 1.00(30)
C18 C 0 0.7769984 0.1158026 0.449017 1 1.00(30)
H19 H 0 0.7551259 0.1120423 0.4365057 1 1.00(30)
C20 C 0 0.8106501 0.11022 0.4305978 1 1.00(30)
C21 C 0 0.8428241 0.116814 0.4493149 1 1.00(30)
H22 H 0 0.8651667 0.1138974 0.4372484 1 1.00(30)
C23 C 0 0.7386126 0.130181 0.5029873 1 1.00(30)
H24 H 0 0.7389103 0.1518137 0.5186174 1 1.00(30)
H25 H 0 0.7199697 0.1337868 0.4843881 1 1.00(30)
C26 C 0 0.72744 0.09756165 0.5254766 1 1.00(30)
C27 C 0 0.7327919 0.09659574 0.5634145 1 1.00(30)
C28 C 0 0.7260917 0.06512512 0.5840331 1 1.00(30)
C29 C 0 0.7101494 0.03523644 0.5661653 1 1.00(30)
H30 H 0 0.7050277 0.01419004 0.5796299 1 1.00(30)
C31 C 0 0.7015378 0.03586038 0.5283722 1 1.00(30)
C32 C 0 0.7116627 0.06679771 0.5091537 1 1.00(30)
H33 H 0 0.7077283 0.06719231 0.4839576 1 1.00(30)
C34 C 0 0.735888 0.06202566 0.6243228 1 1.00(30)
H35 H 0 0.7166676 0.04864017 0.6369466 1 1.00(30)
H36 H 0 0.736997 0.0864785 0.6348926 1 1.00(30)
C37 C 0 0.7726924 0.04315593 0.6301788 1 1.00(30)
C38 C 0 0.8054839 0.06280843 0.6284075 1 1.00(30)
C39 C 0 0.8400373 0.04441684 0.6318089 1 1.00(30)
C40 C 0 0.8398564 0.008332455 0.637517 1 1.00(30)
H41 H 0 0.8623088 -0.003625204 0.6400068 1 1.00(30)
C42 C 0 0.8076283 -0.01271897 0.6399932 1 1.00(30)
C43 C 0 0.774618 0.00584509 0.6362898 1 1.00(30)
H44 H 0 0.752882 -0.00743997 0.6380048 1 1.00(30)
C45 C 0 0.6801842 0.004802036 0.5109464 1 1.00(30)
C46 C 0 0.8090363 -0.05420839 0.6494277 1 1.00(30)
O47 O 0 0.9483194 0.02047373 0.5217546 1 1.00(30)
H48 H 0 0.9463229 0.0012647 0.5332436 1 1.00(30)
O49 O 0 0.8605169 0.1274719 0.5824217 1 1.00(30)
H50 H 0 0.8665601 0.1287876 0.6040253 1 1.00(30)
O51 O 0 0.8089202 0.1442302 0.539284 1 1.00(30)
H52 H 0 0.8301833 0.1473873 0.5459264 1 1.00(30)
O53 O 0 0.8098719 0.1001008 0.3948999 1 1.00(30)
H54 H 0 0.7911896 0.08816904 0.3908927 1 1.00(30)
O55 O 0 0.745983 0.1280248 0.580202 1 1.00(30)
O56 O 0 0.8049025 0.0993952 0.6220469 1 1.00(30)
C57 C 0 0.7344822 0.1315684 0.6182411 1 1.00(30)
H58 H 0 0.7204814 0.1104153 0.6252003 1 1.00(30)
H59 H 0 0.7196868 0.1531521 0.6209144 1 1.00(30)
H60 H 0 0.7557396 0.1335004 0.6337542 1 1.00(30)
C61 C 0 0.8196355 0.1215081 0.6508779 1 1.00(30)
H62 H 0 0.838134 0.1375092 0.6409765 1 1.00(30)
H63 H 0 0.8003865 0.1359154 0.6616814 1 1.00(30)
H64 H 0 0.8303043 0.1060398 0.6692454 1 1.00(30)
C65 C 0 0.6993609 -0.03163086 0.5173197 1 1.00(30)
H66 H 0 0.7014859 -0.03605784 0.5431614 0.5 1.00(30)
H67 H 0 0.7234319 -0.03092015 0.5065331 0.5 1.00(30)
H68 H 0 0.6854113 -0.05098341 0.5061732 0.5 1.00(30)
H69 H 0 0.7053305 -0.04252967 0.4940261 0.5 1.00(30)
H70 H 0 0.6833546 -0.04768876 0.5306547 0.5 1.00(30)
H71 H 0 0.7213995 -0.02763441 0.5310968 0.5 1.00(30)
C72 C 0 0.6798909 0.004853913 0.4707469 1 1.00(30)
H73 H 0 0.6675526 0.02649879 0.4620561 0.5 1.00(30)
H74 H 0 0.6672696 -0.01659765 0.4619834 0.5 1.00(30)
H75 H 0 0.7046652 0.004678776 0.4618271 0.5 1.00(30)
H76 H 0 0.6921116 -0.01674811 0.4618536 0.5 1.00(30)
H77 H 0 0.6923956 0.02624824 0.4619336 0.5 1.00(30)
H78 H 0 0.6550049 0.005058064 0.4621812 0.5 1.00(30)
C79 C 0 0.6437338 0.004185468 0.5264661 1 1.00(30)
H80 H 0 0.6453555 0.0004538483 0.5524537 0.5 1.00(30)
H81 H 0 0.629969 -0.01544181 0.5155731 0.5 1.00(30)
H82 H 0 0.6316587 0.02704654 0.521474 0.5 1.00(30)
H83 H 0 0.6259875 0.007556479 0.5072472 0.5 1.00(30)
H84 H 0 0.641333 0.02359352 0.544124 0.5 1.00(30)
H85 H 0 0.639558 -0.01901067 0.5382428 0.5 1.00(30)
C86 C 0 0.8064019 -0.06103774 0.6898533 1 1.00(30)
H87 H 0 0.8260685 -0.04858433 0.7021617 0.5 1.00(30)
H88 H 0 0.8081207 -0.08699067 0.694459 0.5 1.00(30)
H89 H 0 0.7833324 -0.05206276 0.6988313 0.5 1.00(30)
H90 H 0 0.785658 -0.07651516 0.6947976 0.5 1.00(30)
H91 H 0 0.8035133 -0.03812862 0.7024369 0.5 1.00(30)
H92 H 0 0.828325 -0.07300851 0.6982207 0.5 1.00(30)
C93 C 0 0.8471831 -0.06853832 0.6463921 1 1.00(30)
H94 H 0 0.862355 -0.05700648 0.6646828 0.5 1.00(30)
H95 H 0 0.8567776 -0.06316534 0.6224058 0.5 1.00(30)
H96 H 0 0.8471966 -0.09457838 0.6503002 0.5 1.00(30)
H97 H 0 0.8485047 -0.0862127 0.6269449 0.5 1.00(30)
H98 H 0 0.8541539 -0.07994775 0.6690986 0.5 1.00(30)
H99 H 0 0.8636847 -0.04863798 0.6413297 0.5 1.00(30)
C100 C 0 0.7836574 -0.07318187 0.6265718 1 1.00(30)
H101 H 0 0.7906086 -0.07014218 0.6012991 0.5 1.00(30)
H102 H 0 0.7594407 -0.06327208 0.6301866 0.5 1.00(30)
H103 H 0 0.783724 -0.09877949 0.6326269 0.5 1.00(30)
H104 H 0 0.7652626 -0.08463118 0.6414586 0.5 1.00(30)
H105 H 0 0.7964274 -0.09152895 0.6125808 0.5 1.00(30)
H106 H 0 0.7721454 -0.05601145 0.610145 0.5 1.00(30)
O127 O 0 0.94889 -0.05111 0.55111 0.333 1.00(30)
C108 C 0 0.7049401 0.3059703 0.7099701 0.512451 51.2(97)
C109 C 0 0.6915311 0.2813712 0.6930104 0.512451 51.2(97)
H118 H 0 0.7154804 0.3253715 0.7232411 0.512451 51.2(97)
H119 H 0 0.6809114 0.2620411 0.67971 0.512451 51.2(97)
C112 C 0 0.082421 0.2128102 0.7421203 0.4634 51.2(97)
C113 C 0 0.1101501 0.1977514 0.7333315 0.4634 51.2(97)
H116 H 0 0.0605924 0.2246521 0.7489515 0.4634 51.2(97)
H117 H 0 0.1319801 0.1859822 0.7263932 0.4634 51.2(97)

# Attachment '- Ar_298K.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 832209'
_chemical_name_mineral           ??
_cell_length_a                   36.21009(43)
_cell_length_b                   36.21009(43)
_cell_length_c                   36.21009(43)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     47477.6(17)
_symmetry_space_group_name_H-M   222:2
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -z, y+1/2'
'-x, z+1/2, -y'
'-x, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'-x+1/2, -z+1/2, -y+1/2'
'-x+1/2, z, y'
'-x+1/2, y, -z+1/2'
'-y, -x, z+1/2'
'-y, -z, -x'
'-y, z+1/2, x+1/2'
'-y, x+1/2, -z'
'-y+1/2, -x+1/2, -z+1/2'
'-y+1/2, -z+1/2, x'
'-y+1/2, z, -x+1/2'
'-y+1/2, x, z'
'-z, -x, -y'
'-z, -y, x+1/2'
'-z, y+1/2, -x'
'-z, x+1/2, y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y, x'
'-z+1/2, x, -y+1/2'
'z, -x+1/2, -y+1/2'
'z, -y+1/2, x'
'z, y, -x+1/2'
'z, x, y'
'z+1/2, -x, y+1/2'
'z+1/2, -y, -x'
'z+1/2, y+1/2, x+1/2'
'z+1/2, x+1/2, -y'
'y, -x+1/2, z'
'y, -z+1/2, -x+1/2'
'y, z, x'
'y, x, -z+1/2'
'y+1/2, -x, -z'
'y+1/2, -z, x+1/2'
'y+1/2, z+1/2, -x'
'y+1/2, x+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'x, -z+1/2, y'
'x, z, -y+1/2'
'x, y, z'
'x+1/2, -y, z+1/2'
'x+1/2, -z, -y'
'x+1/2, z+1/2, y+1/2'
'x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.9414906 0.1262092 0.3754997 1 1.00001
H2 H 0 0.9547279 0.1074435 0.3619711 1 1.00001
H3 H 0 0.918213 0.130338 0.3631909 1 1.00001
C4 C 0 0.9337896 0.1121375 0.4141156 1 1.00001
C5 C 0 0.9603187 0.08976083 0.4315971 1 1.00001
H6 H 0 0.9817795 0.08311579 0.419431 1 1.00001
C7 C 0 0.9541687 0.07801935 0.4664181 1 1.00001
C8 C 0 0.9241894 0.08854178 0.4864022 1 1.00001
H9 H 0 0.9216356 0.08111219 0.5106549 1 1.00001
C10 C 0 0.8973936 0.1103912 0.4705594 1 1.00001
C11 C 0 0.9030149 0.1208886 0.4333694 1 1.00001
C12 C 0 0.8647065 0.1230815 0.491729 1 1.00001
H13 H 0 0.8575812 0.1039803 0.5088551 1 1.00001
H14 H 0 0.844339 0.1265246 0.4748416 1 1.00001
C15 C 0 0.870807 0.1588604 0.511124 1 1.00001
C16 C 0 0.8682994 0.1930185 0.4949112 1 1.00001
C17 C 0 0.8733941 0.2252708 0.5137012 1 1.00001
C18 C 0 0.8820823 0.2242863 0.5492937 1 1.00001
H19 H 0 0.8855218 0.2461036 0.5620252 1 1.00001
C20 C 0 0.8862434 0.1908006 0.5681187 1 1.00001
C21 C 0 0.8802684 0.1586221 0.549462 1 1.00001
H22 H 0 0.8822514 0.1363111 0.5618084 1 1.00001
C23 C 0 0.871189 0.2627432 0.4950274 1 1.00001
H24 H 0 0.8503963 0.262978 0.4782657 1 1.00001
H25 H 0 0.8669377 0.281449 0.5134524 1 1.00001
C26 C 0 0.9041041 0.2726803 0.4726156 1 1.00001
C27 C 0 0.9049763 0.2674795 0.434784 1 1.00001
C28 C 0 0.9365655 0.2729905 0.4142326 1 1.00001
C29 C 0 0.9670493 0.287615 0.4319467 1 1.00001
H30 H 0 0.9882822 0.2919648 0.4184721 1 1.00001
C31 C 0 0.9670874 0.2961494 0.4696316 1 1.00001
C32 C 0 0.9360933 0.2873362 0.4891489 1 1.00001
H33 H 0 0.9360613 0.291255 0.5143673 1 1.00001
C34 C 0 0.9393912 0.2633152 0.3740205 1 1.00001
H35 H 0 0.9535531 0.2820234 0.3614359 1 1.00001
H36 H 0 0.9149691 0.2631914 0.3632772 1 1.00001
C37 C 0 0.9577039 0.2262147 0.3692381 1 1.00001
C38 C 0 0.937723 0.1938033 0.3714942 1 1.00001
C39 C 0 0.9555621 0.1590194 0.3691149 1 1.00001
C40 C 0 0.9915806 0.1583831 0.3638818 1 1.00001
H41 H 0 1.003226 0.1356866 0.362039 1 1.00001
C42 C 0 1.013332 0.1899473 0.3609358 1 1.00001
C43 C 0 0.9949083 0.2234478 0.3636192 1 1.00001
H44 H 0 1.00872 0.2448409 0.3615467 1 1.00001
C45 C 0 0.998959 0.3161319 0.4869214 1 1.00001
C46 C 0 1.054777 0.18754 0.3520764 1 1.00001
O47 O 0 0.9794693 0.05425244 0.4826201 1 1.00001
H48 H 0 0.994685 0.04781992 0.4673689 1 1.00001
O49 O 0 0.8755714 0.1395444 0.4149595 1 1.00001
H50 H 0 0.8845585 0.1518279 0.3984113 1 1.00001
O51 O 0 0.8579843 0.1931341 0.4579324 1 1.00001
H52 H 0 0.8523496 0.2140089 0.451669 1 1.00001
O53 O 0 0.894466 0.1915403 0.6041677 1 1.00001
H54 H 0 0.9052265 0.2107194 0.6091027 1 1.00001
O55 O 0 0.8732896 0.2556312 0.4177722 1 1.00001
O56 O 0 0.9011957 0.1947897 0.3773686 1 1.00001
C57 C 0 0.8478387 0.2850362 0.4094431 1 1.00001
H58 H 0 0.8233882 0.2777335 0.4158997 1 1.00001
H59 H 0 0.848761 0.2904934 0.3837096 1 1.00001
H60 H 0 0.8543437 0.3066406 0.4231598 1 1.00001
C61 C 0 0.8790635 0.185537 0.3465159 1 1.00001
H62 H 0 0.8611474 0.2045197 0.3425305 1 1.00001
H63 H 0 0.8941979 0.1831827 0.3250412 1 1.00001
H64 H 0 0.8667427 0.1627307 0.3509278 1 1.00001
C65 C 0 0.9965851 0.3147657 0.5283699 1 1.00001
H66 H 0 0.9968147 0.2897262 0.5364827 0.5 1.00001
H67 H 0 0.9742246 0.3262868 0.5364 0.5 1.00001
H68 H 0 1.017095 0.327536 0.5388855 0.5 1.00001
C72 C 0 0.998834 0.3559104 0.4820551 1 1.00001
H73 H 0 1.001146 0.3617589 0.4564102 0.5 1.00001
H74 H 0 1.019036 0.3665901 0.4952861 0.5 1.00001
H75 H 0 0.9762375 0.3658715 0.4912462 0.5 1.00001
C79 C 0 1.03264 0.2995855 0.4746048 1 1.00001
H80 H 0 1.03316 0.2742427 0.4816981 0.5 1.00001
H81 H 0 1.053103 0.3121229 0.485485 0.5 1.00001
H82 H 0 1.034403 0.3014502 0.4483805 0.5 1.00001
C86 C 0 1.077381 0.211497 0.3764234 1 1.00001
H87 H 0 1.069458 0.2365197 0.3741014 0.5 1.00001
H88 H 0 1.102815 0.2096936 0.369456 0.5 1.00001
H89 H 0 1.0747 0.2038157 0.4014855 0.5 1.00001
C93 C 0 1.06378 0.2084259 0.3182782 1 1.00001
H94 H 0 1.059403 0.234175 0.3223396 0.5 1.00001
H95 H 0 1.048637 0.2001109 0.298309 0.5 1.00001
H96 H 0 1.08915 0.2049267 0.3120769 0.5 1.00001
C100 C 0 1.065137 0.1500622 0.3499211 1 1.00001
H101 H 0 1.051845 0.1382668 0.3303919 0.5 1.00001
H102 H 0 1.059498 0.1379372 0.3727216 0.5 1.00001
H103 H 0 1.090957 0.1481747 0.3451667 0.5 1.00001
O127 O 0 0.94889 -0.05111 0.55111 0.333 1.00001
Ar107 Ar 0 0.2610(14) 0.6489(10) 0.7947(13) 0.3511(82) 1.00001
AR1 Ar 0 0.25 0.43758 0.75 0 1.00001
# Attachment '- Ar_80K.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 832210'
_chemical_name_mineral           ??
_cell_length_a                   36.23812(52)
_cell_length_b                   36.23812(52)
_cell_length_c                   36.23812(52)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     47589.0(17)
_symmetry_space_group_name_H-M   222:2
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -z, y+1/2'
'-x, z+1/2, -y'
'-x, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'-x+1/2, -z+1/2, -y+1/2'
'-x+1/2, z, y'
'-x+1/2, y, -z+1/2'
'-y, -x, z+1/2'
'-y, -z, -x'
'-y, z+1/2, x+1/2'
'-y, x+1/2, -z'
'-y+1/2, -x+1/2, -z+1/2'
'-y+1/2, -z+1/2, x'
'-y+1/2, z, -x+1/2'
'-y+1/2, x, z'
'-z, -x, -y'
'-z, -y, x+1/2'
'-z, y+1/2, -x'
'-z, x+1/2, y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y, x'
'-z+1/2, x, -y+1/2'
'z, -x+1/2, -y+1/2'
'z, -y+1/2, x'
'z, y, -x+1/2'
'z, x, y'
'z+1/2, -x, y+1/2'
'z+1/2, -y, -x'
'z+1/2, y+1/2, x+1/2'
'z+1/2, x+1/2, -y'
'y, -x+1/2, z'
'y, -z+1/2, -x+1/2'
'y, z, x'
'y, x, -z+1/2'
'y+1/2, -x, -z'
'y+1/2, -z, x+1/2'
'y+1/2, z+1/2, -x'
'y+1/2, x+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'x, -z+1/2, y'
'x, z, -y+1/2'
'x, y, z'
'x+1/2, -y, z+1/2'
'x+1/2, -z, -y'
'x+1/2, z+1/2, y+1/2'
'x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 0 0.93725 0.12424 0.37868 1 1.00(68)
H2 H 0 0.9501478 0.1052652 0.3651562 1 1.00(68)
H3 H 0 0.913583 0.1279701 0.3670502 1 1.00(68)
C4 C 0 0.9308833 0.1109943 0.4177926 1 1.00(68)
C5 C 0 0.9580728 0.0891666 0.4348816 1 1.00(68)
H6 H 0 0.9791545 0.0823733 0.4221879 1 1.00(68)
C7 C 0 0.9531193 0.07817313 0.4701041 1 1.00(68)
C8 C 0 0.9237582 0.08896732 0.4907935 1 1.00(68)
H9 H 0 0.922031 0.08206708 0.5152538 1 1.00(68)
C10 C 0 0.8963581 0.1103031 0.4753608 1 1.00(68)
C11 C 0 0.900715 0.1199987 0.4378172 1 1.00(68)
C12 C 0 0.8643177 0.1232747 0.4972737 1 1.00(68)
H13 H 0 0.8578661 0.1045337 0.5150212 1 1.00(68)
H14 H 0 0.8434142 0.1262342 0.4809936 1 1.00(68)
C15 C 0 0.8708189 0.1594766 0.5156593 1 1.00(68)
C16 C 0 0.8675895 0.1932283 0.4988049 1 1.00(68)
C17 C 0 0.8730878 0.2258886 0.5166959 1 1.00(68)
C18 C 0 0.8829134 0.2257363 0.5519751 1 1.00(68)
H19 H 0 0.8866266 0.24783 0.5640987 1 1.00(68)
C20 C 0 0.887874 0.1927226 0.5713697 1 1.00(68)
C21 C 0 0.8815003 0.1601344 0.5536384 1 1.00(68)
H22 H 0 0.8840107 0.1381294 0.5663902 1 1.00(68)
C23 C 0 0.8700617 0.2628984 0.497302 1 1.00(68)
H24 H 0 0.8487566 0.2626534 0.4812313 1 1.00(68)
H25 H 0 0.8662956 0.2819688 0.5154263 1 1.00(68)
C26 C 0 0.9021543 0.2725044 0.4736463 1 1.00(68)
C27 C 0 0.9018417 0.2664789 0.4359587 1 1.00(68)
C28 C 0 0.9326965 0.2716975 0.4143001 1 1.00(68)
C29 C 0 0.9636215 0.2868586 0.4306842 1 1.00(68)
H30 H 0 0.9843678 0.2910186 0.4164507 1 1.00(68)
C31 C 0 0.9648185 0.2962158 0.4681231 1 1.00(68)
C32 C 0 0.9345447 0.2876787 0.4888022 1 1.00(68)
H33 H 0 0.935299 0.2921497 0.513897 1 1.00(68)
C34 C 0 0.9342851 0.26116 0.3742705 1 1.00(68)
H35 H 0 0.9479123 0.2796458 0.3608394 1 1.00(68)
H36 H 0 0.9095509 0.2606703 0.3643337 1 1.00(68)
C37 C 0 0.9526423 0.2240891 0.3697171 1 1.00(68)
C38 C 0 0.9329541 0.1916557 0.373323 1 1.00(68)
C39 C 0 0.9509015 0.1569495 0.3711335 1 1.00(68)
C40 C 0 0.9867085 0.1563885 0.3647613 1 1.00(68)
H41 H 0 0.9984154 0.1337364 0.3630426 1 1.00(68)
C42 C 0 1.008147 0.1879698 0.360428 1 1.00(68)
C43 C 0 0.9896338 0.2213974 0.3629681 1 1.00(68)
H44 H 0 1.003233 0.2427955 0.3599854 1 1.00(68)
C45 C 0 0.9970838 0.3167272 0.4839216 1 1.00(68)
C46 C 0 1.049269 0.1855883 0.3502989 1 1.00(68)
O47 O 0 0.9790492 0.05492192 0.4859856 1 1.00(68)
H48 H 0 0.9937937 0.04823989 0.4704082 1 1.00(68)
O49 O 0 0.8726047 0.1380841 0.4199121 1 1.00(68)
H50 H 0 0.8809751 0.1500371 0.4028309 1 1.00(68)
O51 O 0 0.8560999 0.1924734 0.462213 1 1.00(68)
H52 H 0 0.8501465 0.2131586 0.4556841 1 1.00(68)
O53 O 0 0.8972388 0.1943003 0.6070819 1 1.00(68)
H54 H 0 0.9080289 0.2136252 0.6112428 1 1.00(68)
O55 O 0 0.8697213 0.2541003 0.4202537 1 1.00(68)
O56 O 0 0.8966575 0.1925779 0.3803442 1 1.00(68)
C57 C 0 0.8438605 0.2831567 0.4121145 1 1.00(68)
H58 H 0 0.8196931 0.275875 0.4195091 1 1.00(68)
H59 H 0 0.8439226 0.2880454 0.3862715 1 1.00(68)
H60 H 0 0.850668 0.3050757 0.4251276 1 1.00(68)
C61 C 0 0.8736192 0.1825372 0.350455 1 1.00(68)
H62 H 0 0.855485 0.2013177 0.3466378 1 1.00(68)
H63 H 0 0.8880582 0.1797914 0.328577 1 1.00(68)
H64 H 0 0.8615927 0.159787 0.3557562 1 1.00(68)
C65 C 0 0.9960522 0.3162644 0.5254127 1 1.00(68)
H66 H 0 0.9966918 0.2914311 0.5340535 0.5 1.00(68)
H67 H 0 0.9739099 0.3278327 0.533899 0.5 1.00(68)
H68 H 0 1.016796 0.3293617 0.5349715 0.5 1.00(68)
H69 H 0 0.9949556 0.3411239 0.5344768 0.5 1.00(68)
H70 H 0 1.017859 0.3046033 0.5346168 0.5 1.00(68)
H71 H 0 0.9747878 0.3029569 0.5335698 0.5 1.00(68)
C72 C 0 0.9965646 0.3563564 0.4781964 1 1.00(68)
H73 H 0 0.9980146 0.3616451 0.4523885 0.5 1.00(68)
H74 H 0 1.0171 0.3674235 0.4905221 0.5 1.00(68)
H75 H 0 0.9742334 0.3663906 0.4878838 0.5 1.00(68)
H76 H 0 0.9948783 0.3686512 0.5015509 0.5 1.00(68)
H77 H 0 0.9757309 0.3628573 0.4633711 0.5 1.00(68)
H78 H 0 1.01873 0.3637878 0.4659261 0.5 1.00(68)
C79 C 0 1.030424 0.300104 0.4709003 1 1.00(68)
H80 H 0 1.031322 0.2749467 0.4785205 0.5 1.00(68)
H81 H 0 1.051134 0.3129765 0.4808298 0.5 1.00(68)
H82 H 0 1.031332 0.3013975 0.4446188 0.5 1.00(68)
H83 H 0 1.044548 0.31798 0.457448 0.5 1.00(68)
H84 H 0 1.024624 0.2798139 0.4549864 0.5 1.00(68)
H85 H 0 1.044624 0.2914036 0.4914232 0.5 1.00(68)
C86 C 0 1.072481 0.2101769 0.3733556 1 1.00(68)
H87 H 0 1.064344 0.2350806 0.370745 0.5 1.00(68)
H88 H 0 1.097668 0.2083559 0.3656186 0.5 1.00(68)
H89 H 0 1.070654 0.2030424 0.3986335 0.5 1.00(68)
H90 H 0 1.090816 0.1958396 0.3858823 0.5 1.00(68)
H91 H 0 1.057353 0.2225422 0.3910783 0.5 1.00(68)
H92 H 0 1.084476 0.2280383 0.3580143 0.5 1.00(68)
C93 C 0 1.057049 0.2057543 0.3158055 1 1.00(68)
H94 H 0 1.052654 0.2315432 0.3194384 0.5 1.00(68)
H95 H 0 1.041335 0.1969274 0.2965372 0.5 1.00(68)
H96 H 0 1.082207 0.2022558 0.3088726 0.5 1.00(68)
H97 H 0 1.06491 0.1888587 0.2971129 0.5 1.00(68)
H98 H 0 1.076093 0.2235968 0.320009 0.5 1.00(68)
H99 H 0 1.035225 0.2182747 0.3077273 0.5 1.00(68)
C100 C 0 1.05977 0.1481565 0.3486331 1 1.00(68)
H101 H 0 1.045938 0.1358723 0.3298206 0.5 1.00(68)
H102 H 0 1.054943 0.1365174 0.3718455 0.5 1.00(68)
H103 H 0 1.085415 0.1463024 0.343095 0.5 1.00(68)
H104 H 0 1.078288 0.1433192 0.3667741 0.5 1.00(68)
H105 H 0 1.069307 0.142678 0.3245747 0.5 1.00(68)
H106 H 0 1.038706 0.132838 0.3534497 0.5 1.00(68)
O127 O 0 0.94889 -0.05111 0.55111 0.333 1.00(68)
Ar107 Ar 0 0.64887(88) 0.26097(10) 0.79471(13) 0.425(70) 20.0(37)
Ar108 Ar 0 0.75 0.43758(36) 0.25 0.271(14) 20.0(37)