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data_CoH14C22(SN3)2
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 9.38370447
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_cell_length_b 9.38359973
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_cell_length_c 12.14906667
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_cell_angle_alpha 79.47085042
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_cell_angle_beta 79.47088916
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_cell_angle_gamma 70.90649716
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural CoH14C22(SN3)2
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_chemical_formula_sum 'Co2 H28 C44 S4 N12'
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_cell_volume 985.14465555
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_cell_formula_units_Z 2
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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_atom_site_pbe_cm5_charge
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_atom_site_pbe_ddec_charge
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_atom_site_pbe_ddec_spin_density
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_atom_site_pbe_ddec_sum_bond_order
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_atom_site_pbe_magmom
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Co Co0 1 0.24395142 0.75604453 0.74999703 1 0.732512 0.581623 -1.026768 3.307193 -0.928
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Co Co1 1 0.75604095 0.24395985 0.24999795 1 0.732531 0.58171 -1.026767 3.307281 -0.928
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H H2 1 0.25677990 0.49950709 0.99119096 1 0.105428 0.069238 -0.000664 1.04914 -0.001
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H H3 1 0.50048625 0.74321975 0.50881021 1 0.105455 0.069269 -0.000664 1.049123 -0.001
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H H4 1 0.74324464 0.50051647 0.00881818 1 0.105396 0.06911 -0.000665 1.049463 -0.001
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H H5 1 0.49948923 0.25675061 0.49117960 1 0.105405 0.069172 -0.000664 1.04937 -0.001
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H H6 1 0.08796319 0.48912056 0.17363393 1 0.106009 0.113545 -0.000435 1.008074 -0.001
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H H7 1 0.51087043 0.91204339 0.32636879 1 0.106074 0.113627 -0.000435 1.008046 -0.001
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H H8 1 0.91207043 0.51090523 0.82637855 1 0.10596 0.113575 -0.000435 1.008055 -0.001
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H H9 1 0.48910939 0.08792695 0.67362205 1 0.105977 0.113608 -0.000435 1.008064 -0.001
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H H10 1 0.85674066 0.71318361 0.20920202 1 0.094029 0.092827 0.000166 1.053032 0.0
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H H11 1 0.28680595 0.14326575 0.29080310 1 0.093998 0.092765 0.000166 1.053031 0.0
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H H12 1 0.14325026 0.28680032 0.79079522 1 0.09402 0.092752 0.000166 1.053159 0.0
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H H13 1 0.71321401 0.85674419 0.70920284 1 0.093993 0.092754 0.000166 1.053088 0.0
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H H14 1 0.79553269 0.93012485 0.05573782 1 0.105446 0.121541 -0.000423 1.022868 -0.001
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H H15 1 0.06986928 0.20446661 0.44426699 1 0.105371 0.121492 -0.000423 1.022956 -0.001
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H H16 1 0.20441623 0.06983653 0.94424382 1 0.105404 0.121568 -0.000423 1.022904 -0.001
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H H17 1 0.93016978 0.79558075 0.55575075 1 0.105431 0.121573 -0.000423 1.022883 -0.001
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H H18 1 0.74391868 0.08290239 0.91611858 1 0.109368 0.123605 2.9e-05 1.025603 0.0
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H H19 1 0.91709733 0.25608796 0.58388926 1 0.109342 0.123591 2.9e-05 1.025586 0.0
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H H20 1 0.25605407 0.91707708 0.08386539 1 0.109373 0.123647 2.9e-05 1.025514 0.0
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H H21 1 0.08292562 0.74394810 0.41612987 1 0.109394 0.123716 2.9e-05 1.025479 0.0
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H H22 1 0.51723378 0.20187160 0.83557395 1 0.102424 0.111935 8.2e-05 1.039401 0.0
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H H23 1 0.79813006 0.48277849 0.66443383 1 0.102443 0.111946 8.2e-05 1.039434 0.0
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H H24 1 0.48275072 0.79813736 0.16440585 1 0.102365 0.111857 8.2e-05 1.03943 0.0
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H H25 1 0.20186448 0.51724746 0.33559402 1 0.102371 0.11187 8.2e-05 1.03939 0.0
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H H26 1 0.29478326 0.43370448 0.82511801 1 0.119404 0.087091 0.000287 1.033712 0.0
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H H27 1 0.56629071 0.70522591 0.67487738 1 0.119396 0.087086 0.000287 1.033869 0.0
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H H28 1 0.70520700 0.56630332 0.17486608 1 0.119438 0.087124 0.000287 1.033647 0.0
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H H29 1 0.43369424 0.29478873 0.32512707 1 0.11943 0.087095 0.000287 1.033704 0.0
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C C30 1 0.15129908 0.59174764 0.00600875 1 0.047562 0.094605 0.003049 3.946853 0.002
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C C31 1 0.40824452 0.84870039 0.49399484 1 0.047621 0.094669 0.00305 3.946835 0.002
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C C32 1 0.84871666 0.40826914 0.99399848 1 0.047498 0.094647 0.003048 3.94722 0.002
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C C33 1 0.59173698 0.15128244 0.50599894 1 0.047459 0.094529 0.003048 3.947105 0.002
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C C34 1 0.05811229 0.58714457 0.10926157 1 -0.08123 -0.116395 -0.001794 3.956473 -0.003
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C C35 1 0.41284821 0.94189054 0.39074151 1 -0.081297 -0.116533 -0.001795 3.956427 -0.003
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C C36 1 0.94190413 0.41286994 0.89074752 1 -0.081094 -0.11636 -0.001795 3.956295 -0.003
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C C37 1 0.58714128 0.05809453 0.60925083 1 -0.081091 -0.116401 -0.001795 3.956147 -0.003
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C C38 1 0.92828723 0.71037290 0.12744609 1 -0.073922 -0.030047 0.004674 3.960161 0.003
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C C39 1 0.28961862 0.07171516 0.37255846 1 -0.073781 -0.029856 0.004675 3.959967 0.003
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C C40 1 0.07170855 0.28962010 0.87255166 1 -0.073892 -0.029908 0.004673 3.960084 0.003
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C C41 1 0.71039253 0.92828800 0.62744474 1 -0.073854 -0.029875 0.004673 3.959891 0.003
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C C42 1 0.89427972 0.83142839 0.04130237 1 -0.081289 -0.139449 -0.001029 3.912272 -0.002
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C C43 1 0.16856244 0.10571934 0.45870283 1 -0.081307 -0.139513 -0.001029 3.912384 -0.002
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C C44 1 0.10569378 0.16855221 0.95868873 1 -0.081243 -0.139502 -0.00103 3.912294 -0.002
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C C45 1 0.83145559 0.89430425 0.54130558 1 -0.0813 -0.139533 -0.001029 3.912318 -0.002
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C C46 1 0.98998807 0.82465573 0.93804720 1 0.119813 0.162756 0.002581 3.975858 0.001
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C C47 1 0.17533521 0.01000869 0.56195448 1 0.119716 0.162667 0.002581 3.975943 0.001
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C C48 1 0.00999755 0.17533504 0.06194735 1 0.1196 0.162456 0.002578 3.976165 0.001
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C C49 1 0.82466739 0.99000133 0.43804814 1 0.119595 0.162463 0.002578 3.976119 0.001
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C C50 1 0.96096579 0.94623253 0.84159516 1 0.124961 0.173201 0.007148 3.960609 0.004
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C C51 1 0.05375965 0.03902801 0.65840685 1 0.125044 0.173345 0.007146 3.960436 0.004
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C C52 1 0.03901656 0.05375826 0.15839738 1 0.125031 0.17342 0.007146 3.9603 0.004
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C C53 1 0.94624369 0.96098313 0.34159797 1 0.125091 0.173584 0.007146 3.960303 0.004
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C C54 1 0.83061392 0.07212162 0.84261768 1 -0.07096 -0.186586 0.001039 3.895139 0.0
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C C55 1 0.92787764 0.16938429 0.65738970 1 -0.071016 -0.186827 0.001039 3.89533 0.0
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C C56 1 0.16936776 0.92787144 0.15737628 1 -0.070965 -0.186633 0.001038 3.894993 0.0
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C C57 1 0.07213124 0.83063366 0.34261996 1 -0.070968 -0.186772 0.001038 3.895104 0.0
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C C58 1 0.81341494 0.18658654 0.75000499 1 0.008583 0.109234 0.00988 3.993451 0.006
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C C59 1 0.18658040 0.81342237 0.24999881 1 0.00847 0.108998 0.00988 3.993585 0.006
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C C60 1 0.67844511 0.32156143 0.75000517 1 0.008912 0.103624 0.007972 3.968051 0.004
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C C61 1 0.32155172 0.67844974 0.25000139 1 0.008878 0.103514 0.007972 3.968142 0.004
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C C62 1 0.53386312 0.31047074 0.79681488 1 -0.081342 -0.167681 0.000658 3.952051 0.0
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C C63 1 0.68953228 0.46614718 0.70319221 1 -0.081332 -0.167617 0.000658 3.951978 0.0
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C C64 1 0.46612862 0.68953932 0.20317773 1 -0.081264 -0.167504 0.000658 3.951938 0.0
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C C65 1 0.31046249 0.53387082 0.29682273 1 -0.081286 -0.167563 0.000657 3.951986 0.0
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C C66 1 0.40886435 0.43975157 0.79318419 1 0.046441 0.083979 0.007107 3.920199 0.004
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C C67 1 0.56024889 0.59114365 0.70681550 1 0.046409 0.083893 0.007107 3.920367 0.004
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C C68 1 0.59112488 0.56025964 0.20680944 1 0.046454 0.084008 0.007106 3.920227 0.004
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C C69 1 0.43974006 0.40887210 0.29319070 1 0.046402 0.084012 0.007107 3.920232 0.004
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C C70 1 0.45725744 0.83663682 0.86678291 1 0.135077 0.247496 0.003961 4.346061 0.002
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C C71 1 0.16337442 0.54271369 0.63320913 1 0.134881 0.247417 0.003965 4.345967 0.002
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C C72 1 0.54274508 0.16334820 0.13320349 1 0.134953 0.247362 0.003973 4.345707 0.002
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C C73 1 0.83665846 0.45724961 0.36679416 1 0.135045 0.247519 0.003972 4.345483 0.002
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S S74 1 0.60350396 0.82156897 0.92568345 1 -0.163398 -0.343549 0.003832 2.388997 0.001
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S S75 1 0.17844538 0.39647270 0.57431797 1 -0.16322 -0.343321 0.003836 2.389546 0.001
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S S76 1 0.39653237 0.17836478 0.07429799 1 -0.163358 -0.343436 0.003841 2.389299 0.001
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S S77 1 0.82164486 0.60346196 0.42570760 1 -0.163404 -0.343581 0.003839 2.389022 0.001
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N N78 1 0.11764652 0.70616154 0.92178915 1 -0.296774 -0.237976 -0.036087 3.462478 -0.059
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N N79 1 0.29383040 0.88234946 0.57821210 1 -0.296796 -0.237967 -0.03609 3.462601 -0.059
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N N80 1 0.88235493 0.29384507 0.07821164 1 -0.29669 -0.237829 -0.036093 3.462534 -0.059
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N N81 1 0.70615670 0.11764358 0.42178521 1 -0.296694 -0.237795 -0.036092 3.462454 -0.059
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N N82 1 0.06937157 0.93061843 0.75000043 1 -0.321087 -0.212874 0.009885 3.58486 0.007
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N N83 1 0.93061890 0.06938141 0.24999709 1 -0.321061 -0.213049 0.009876 3.584842 0.007
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N N84 1 0.42053955 0.57946363 0.74999756 1 -0.329873 -0.151798 0.013631 3.626084 0.011
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N N85 1 0.57945076 0.42054758 0.25000004 1 -0.329929 -0.151993 0.013624 3.626025 0.011
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N N86 1 0.35102152 0.84904980 0.82099457 1 -0.416509 -0.474948 -0.001484 3.420388 -0.004
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N N87 1 0.15095853 0.64896976 0.67900333 1 -0.416467 -0.475073 -0.001484 3.419903 -0.004
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N N88 1 0.64897943 0.15096932 0.17900452 1 -0.416469 -0.474978 -0.001477 3.420008 -0.004
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N N89 1 0.84903474 0.35102439 0.32099131 1 -0.41652 -0.47499 -0.001477 3.420007 -0.004
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