data_image0 _chemical_formula_structural C6NC2NC6FHC6FC4H2C4SH5OCH3CH3OCH3SCH3CH3OCH3NCH3C2SC2SiC2SeC2H4C6NC2NC6FHC6FC4H2C4SH5OCH3CH3OCH3SCH3CH3OCH3NCH3C2SC2SiC2SeC2H6 _chemical_formula_sum "C86 N6 F4 H68 S6 O6 Si2 Se2" _cell_length_a 37.07633838540001 _cell_length_b 14.0023194337 _cell_length_c 13.0286310609 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _space_group_name_H-M_alt "P 1" _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz '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 C C1 1.0 0.7831752318113041 0.30535998788239105 0.5180488044561878 1.0000 C C2 1.0 0.7908388931860176 0.21582331777310795 0.5590251613661763 1.0000 C C3 1.0 0.8252885981952632 0.19692572878773237 0.6046700476416589 1.0000 C C4 1.0 0.850662493387418 0.26775672939417444 0.6213844425141588 1.0000 C C5 1.0 0.841866668893907 0.36186732078865963 0.5875001341676837 1.0000 C C6 1.0 0.8091925212958518 0.37974617838688596 0.5337353963970208 1.0000 N N1 1.0 0.8037686387239097 0.4662214958679157 0.4908530311747297 1.0000 C C7 1.0 0.8274360202160784 0.5353203773983118 0.5038877599352714 1.0000 C C8 1.0 0.8581625165345121 0.5204398893986932 0.5693863177431592 1.0000 N N2 1.0 0.8650191216004565 0.4343853616109638 0.6055532458031705 1.0000 C C9 1.0 0.8832174497386444 0.597129382313386 0.6031376555732461 1.0000 C C10 1.0 0.8706760255379443 0.686670850999099 0.634291783877495 1.0000 C C11 1.0 0.8946095550514582 0.7550143071622847 0.6707086788745373 1.0000 C C12 1.0 0.9309483898332269 0.733132830136229 0.6746278833221359 1.0000 C C13 1.0 0.9448963017042558 0.6450466304433771 0.6450169428252644 1.0000 C C14 1.0 0.9201625079901194 0.577652503015544 0.6099274389500646 1.0000 F F1 1.0 0.9541471774820823 0.8006563833358836 0.7095380310325109 1.0000 H H1 1.0 0.8854725519235173 0.8245144644974933 0.6960477845685161 1.0000 C C15 1.0 0.8202486339502076 0.6242394347441561 0.4450677757774683 1.0000 C C16 1.0 0.7847185528562576 0.6556188877255325 0.4337231412176967 1.0000 C C17 1.0 0.7763863669567552 0.7358877086249429 0.3760427569864398 1.0000 C C18 1.0 0.8037624470526175 0.7872207287723105 0.3250378786462824 1.0000 C C19 1.0 0.8389432591555094 0.7528561292301866 0.3358838024766129 1.0000 C C20 1.0 0.8476129354368809 0.6744192089327767 0.39514262423548674 1.0000 F F2 1.0 0.8660163988346767 0.7967985433433185 0.28382854907893557 1.0000 C C21 1.0 0.8861918773305403 0.24559519804436417 0.6659461959467481 1.0000 C C22 1.0 0.9124348599704643 0.18472189747898995 0.628490531063849 1.0000 C C23 1.0 0.9418907502136619 0.1868020270488025 0.6974385530548829 1.0000 C C24 1.0 0.9327389439626537 0.2481975498956082 0.7756908413831375 1.0000 H H2 1.0 0.9668078686706396 0.14759867730384185 0.6909920856626135 1.0000 H H3 1.0 0.9101428427190124 0.14332859793712646 0.5590705893161454 1.0000 C C25 1.0 0.7513765884057767 0.324245318491516 0.45364302346678936 1.0000 C C26 1.0 0.7412764608794981 0.27582652589717715 0.36706080003693375 1.0000 C C27 1.0 0.7096533347494999 0.31097483633462525 0.31807983710866766 1.0000 C C28 1.0 0.6950978389777677 0.3882136530335967 0.36906354578036865 1.0000 S S1 1.0 0.72087903688798 0.41673885340423683 0.47817819776144915 1.0000 H H4 1.0 0.7565945081741481 0.21602353338119162 0.3376627701664386 1.0000 H H5 1.0 0.8421861749755718 0.7030435455648464 0.6312476869102376 1.0000 H H6 1.0 0.9296884978769491 0.5076135759475264 0.5874715563609855 1.0000 H H7 1.0 0.7629093184546636 0.6166060506461791 0.4693621634011927 1.0000 H H8 1.0 0.8755307854478624 0.6524742299701876 0.39887000885271956 1.0000 O O1 1.0 0.7407100764004886 0.7597018894454048 0.36505641693805463 1.0000 C C29 1.0 0.7296789752289377 0.8499854582845391 0.4060433160607559 1.0000 H H9 1.0 0.7005239813062999 0.8528878403143467 0.3969656025122512 1.0000 H H10 1.0 0.7419881376968182 0.9091354675184838 0.36443721228314574 1.0000 H H11 1.0 0.736395409603106 0.854763743162041 0.487678572023444 1.0000 C C30 1.0 0.695418861260936 0.26892078953986503 0.21993749648798913 1.0000 H H12 1.0 0.7176588481261089 0.24862935632086716 0.16952540098617447 1.0000 H H13 1.0 0.6794788576430835 0.20449178660419834 0.23414269668399615 1.0000 H H14 1.0 0.678353418427208 0.31929352066057065 0.1786729166801039 1.0000 O O2 1.0 0.8322906985861215 0.10341308517894393 0.6272881561077408 1.0000 C C31 1.0 0.8335585899515351 0.07683541144695265 0.733531179463748 1.0000 H H15 1.0 0.8079088246183302 0.09340245977765203 0.7708470832703307 1.0000 H H16 1.0 0.8557953790225037 0.11222277584370004 0.7729790172755355 1.0000 H H17 1.0 0.8378620678554596 0.0 0.7345284036340595 1.0000 S S2 1.0 0.7610541321553853 0.11458665948145919 0.5607869268726757 1.0000 C C32 1.0 0.7164994504948442 0.1657120048993816 0.5878087240403422 1.0000 H H18 1.0 0.7039210411370408 0.19652178753879987 0.520246290897102 1.0000 H H19 1.0 0.7183224988821308 0.21879038923556937 0.6485621727641656 1.0000 H H20 1.0 0.7005860491236792 0.10534966520258898 0.6149866231722515 1.0000 C C33 1.0 0.9847004955153992 0.6250156835114739 0.6512309133891379 1.0000 H H21 1.0 0.9904414301213855 0.5519116940940925 0.6277232944790325 1.0000 H H22 1.0 1.0 0.6733275061493644 0.6018280823939729 1.0000 H H23 1.0 0.9947930803227315 0.6350366106346115 0.7292473325546511 1.0000 O O3 1.0 0.7937467145943597 0.8615810282448434 0.26435611270291653 1.0000 C C34 1.0 0.8165821984277201 0.9440070219428763 0.2560549358413984 1.0000 H H24 1.0 0.7995275865286929 1.0 0.22443787047401476 1.0000 H H25 1.0 0.8392600084654852 0.9309764663221505 0.2048775039774294 1.0000 H H26 1.0 0.8265861071078193 0.965871821467672 0.3313649450368097 1.0000 N N3 1.0 0.8989233816094493 0.28384723146183544 0.7568928629804025 1.0000 C C35 1.0 0.8803997026835269 0.3512267290991562 0.8233211062666327 1.0000 H H27 1.0 0.8837338699067034 0.4241391489403185 0.7956844554844493 1.0000 H H28 1.0 0.8913179689236312 0.34485420825198526 0.9006292656958107 1.0000 H H29 1.0 0.851686542013939 0.33473997491581736 0.825926758636503 1.0000 C C36 1.0 0.5251206699922331 0.6818868014409396 0.2584976576784999 1.0000 C C37 1.0 0.5011250853864367 0.6071412692128234 0.2513979997276661 1.0000 S S3 1.0 0.5241982498156639 0.4970291603939643 0.26669849839619075 1.0000 C C38 1.0 0.5650609048478715 0.5560840773679229 0.28388477345865554 1.0000 C C39 1.0 0.56126177049874 0.6542285848694822 0.2766325013006417 1.0000 Si Si1 1.0 0.607361083557471 0.7070556859938665 0.3003811687664488 1.0000 C C40 1.0 0.6279436099646769 0.5849397832610167 0.3202537130183937 1.0000 C C41 1.0 0.6005236183184595 0.5190484509664925 0.30779588095289756 1.0000 Se Se1 1.0 0.6172790360930644 0.39310453288562874 0.3224914763922832 1.0000 C C42 1.0 0.664051422335037 0.4470416398539443 0.34488771111073285 1.0000 C C43 1.0 0.6623086883620014 0.5448735826107324 0.3407533582882285 1.0000 H H30 1.0 0.6224025460396347 0.7601285750619049 0.2112011803955341 1.0000 H H31 1.0 0.6091170137635032 0.7699310727016643 0.39241279208092245 1.0000 H H32 1.0 0.5161683337596265 0.7551251486059005 0.2517432892503313 1.0000 H H33 1.0 0.686349687185418 0.5878610742581034 0.3508672783450681 1.0000 C C44 1.0 0.2946665261017828 0.5018727085233387 0.3137295330333533 1.0000 C C45 1.0 0.31050341761724104 0.47104019945623765 0.2227410242361666 1.0000 C C46 1.0 0.3459558071746091 0.502924881084446 0.19476452694368582 1.0000 C C47 1.0 0.3675294645456664 0.5551963999899817 0.2606233431377432 1.0000 C C48 1.0 0.3527712443241283 0.5800192458867458 0.35825885150803916 1.0000 C C49 1.0 0.31658922441009446 0.5560603333445434 0.38332544829579407 1.0000 N N4 1.0 0.3019900058391164 0.5901769071923212 0.47075611266686057 1.0000 C C50 1.0 0.3216599932639582 0.6407751949156278 0.5350579885879774 1.0000 C C51 1.0 0.35943580092439126 0.6551901122838331 0.5151097369424168 1.0000 N N5 1.0 0.3733558387726603 0.6274743902895197 0.4268515306485188 1.0000 C C52 1.0 0.38518587980963387 0.6983840155413438 0.5891806144343869 1.0000 C C53 1.0 0.38495702412243527 0.674264179445678 0.6932479676706784 1.0000 C C54 1.0 0.4105835780535038 0.7123357242153958 0.7593426121636291 1.0000 C C55 1.0 0.4359771340140014 0.7749731095466518 0.7205241237947472 1.0000 C C56 1.0 0.4375464736881401 0.8011539991725307 0.6175611385026198 1.0000 C C57 1.0 0.4117473351632671 0.7609024642558566 0.5530118288269565 1.0000 F F3 1.0 0.4606941815464208 0.8124578488418263 0.7858805283409958 1.0000 H H34 1.0 0.41112518730550873 0.6940026457625379 0.8400069255122491 1.0000 C C58 1.0 0.30188162363701676 0.6816509734757489 0.6240351783465399 1.0000 C C59 1.0 0.27545041998865716 0.6268985037631352 0.6726592897392711 1.0000 C C60 1.0 0.2552622411582809 0.6630720904748446 0.7534300521763269 1.0000 C C61 1.0 0.26040653526352364 0.7577519174190357 0.7872797725835249 1.0000 C C62 1.0 0.2864363751513815 0.8115234316574482 0.7355240476153315 1.0000 C C63 1.0 0.3073071149411746 0.7753833380967999 0.6568549103046618 1.0000 F F4 1.0 0.2910181383674302 0.9046741969628603 0.7616325706374351 1.0000 C C64 1.0 0.4031018646001269 0.5914693987745689 0.22826572441867585 1.0000 C C65 1.0 0.4103666597344292 0.6576840888757364 0.15239875224948157 1.0000 C C66 1.0 0.4479261483690558 0.6720644080830945 0.15011238036890875 1.0000 C C67 1.0 0.46324017870554623 0.6139853715312832 0.22454302311005123 1.0000 H H35 1.0 0.4627975313753432 0.7180124285625838 0.09898547202478788 1.0000 H H36 1.0 0.3903933885121661 0.6909343731950232 0.104105919068546 1.0000 C C68 1.0 0.2561599115742221 0.4882547508197689 0.33664993765638296 1.0000 C C69 1.0 0.22773258580801214 0.5153628449749741 0.2763278221842061 1.0000 C C70 1.0 0.193046398692339 0.4963035540579492 0.3181769347771861 1.0000 C C71 1.0 0.1950652263020653 0.4527653784159364 0.4130418157476218 1.0000 S S4 1.0 0.24028983366944973 0.4356904377725616 0.4496296888381866 1.0000 H H37 1.0 0.23155157224966566 0.5498847563760675 0.20283603528623115 1.0000 H H38 1.0 0.3650495049702568 0.6250110609915902 0.7229229594555246 1.0000 H H39 1.0 0.412258239077324 0.7780049946069101 0.47198468308421143 1.0000 H H40 1.0 0.2700658060004912 0.554884853547933 0.6470661484459627 1.0000 H H41 1.0 0.3267563516943907 0.822061174700567 0.6207665703092916 1.0000 O O4 1.0 0.2288303273400084 0.6060965823829547 0.7943225811235083 1.0000 C C72 1.0 0.23262204234537576 0.5800067160340432 0.9000555894772532 1.0000 H H42 1.0 0.21098949165596265 0.5296073663661917 0.9159223700571709 1.0000 H H43 1.0 0.2299356737195241 0.6418584136689077 0.9502630952345628 1.0000 H H44 1.0 0.25861902947718907 0.54507755211118 0.9132354347270992 1.0000 C C73 1.0 0.15884506298818168 0.5246639258292327 0.26416523951843723 1.0000 H H45 1.0 0.1628070229873882 0.5912087936571612 0.2220070929846557 1.0000 H H46 1.0 0.15038009202104893 0.4706425606988615 0.20845416005757944 1.0000 H H47 1.0 0.13667430917869294 0.5351254103064006 0.3179010124885591 1.0000 O O5 1.0 0.3562947825883988 0.4818980111295017 0.09676919644180235 1.0000 C C74 1.0 0.3858746890155089 0.4172794790867063 0.08219188938534781 1.0000 H H48 1.0 0.3807846803922648 0.3500593577234783 0.1222734214556808 1.0000 H H49 1.0 0.41120134569446964 0.4487021624773634 0.10796389113522359 1.0000 H H50 1.0 0.3871601027881582 0.4041166411674104 0.0 1.0000 S S5 1.0 0.2907938792020948 0.3923055500490371 0.129560566832368 1.0000 C C75 1.0 0.2653109833729843 0.30513314458581864 0.20559468693827335 1.0000 H H51 1.0 0.23933793427385305 0.3322383228169734 0.23069638925613825 1.0000 H H52 1.0 0.2810522208472281 0.28141601550070916 0.27128298867923006 1.0000 H H53 1.0 0.26137597508593485 0.24516543287377984 0.15345014993938239 1.0000 C C76 1.0 0.4658915651741385 0.8693629492698524 0.5794813371650166 1.0000 H H54 1.0 0.46345804613128916 0.8795711517592187 0.49687597771709496 1.0000 H H55 1.0 0.46345876243988804 0.9389620809790253 0.6167524228554618 1.0000 H H56 1.0 0.492984985192 0.8428657642672702 0.595948681630996 1.0000 O O6 1.0 0.23831497750272446 0.7913412538591144 0.862295473068982 1.0000 C C77 1.0 0.2519630043963203 0.8577250059154249 0.9367479882001453 1.0000 H H57 1.0 0.23280731835965193 0.8557859531157399 1.0 1.0000 H H58 1.0 0.2534416796077212 0.9297758922972829 0.9056717851357206 1.0000 H H59 1.0 0.2785791808709798 0.8359244371278481 0.964098008922536 1.0000 N N6 1.0 0.43548627761090075 0.5645645507039481 0.2720564457487331 1.0000 C C78 1.0 0.43977520191747727 0.4961032897293658 0.3551504408998411 1.0000 H H60 1.0 0.4557747974879394 0.5270451441879392 0.41688221348903604 1.0000 H H61 1.0 0.4528719434201714 0.4309243089025559 0.3283007685079486 1.0000 H H62 1.0 0.41338810233848405 0.4780102808604019 0.38529353565509866 1.0000 C C79 1.0 0.04485324183077527 0.2763724033452808 0.7702234337585732 1.0000 C C80 1.0 0.025036199498749016 0.23132623750921624 0.6962962850122593 1.0000 S S6 1.0 0.044821223995366026 0.2411978764012219 0.5751182936315639 1.0000 C C81 1.0 0.08025566930772574 0.30735384954453876 0.6265730260026323 1.0000 C C82 1.0 0.07658704911157498 0.32030047746274626 0.7314377025303306 1.0000 Si Si2 1.0 0.11685527942549169 0.3923170269690403 0.7745889622422748 1.0000 C C83 1.0 0.13561481965220107 0.3972421755936334 0.6397076445055359 1.0000 C C84 1.0 0.11178088024549913 0.34816940056135925 0.577588899280733 1.0000 Se Se2 1.0 0.12650892416191326 0.3488278927664299 0.4396347616511852 1.0000 C C85 1.0 0.16692487382565002 0.4233953697722091 0.4834568440273946 1.0000 C C86 1.0 0.16554250351261549 0.43757397841201634 0.5876720278907871 1.0000 H H63 1.0 0.10746528689221893 0.4873578886992136 0.8180712645004268 1.0000 H H64 1.0 0.14051326764919955 0.3414257428661392 0.8489666683550966 1.0000 H H65 1.0 0.03673388317753392 0.277779283997681 0.8499450872649893 1.0000 H H66 1.0 0.18606449738619663 0.47929803102103613 0.6263284022977241 1.0000 H H67 1.0 0.947351541538183 0.2690397958879126 0.8435800235670176 1.0000 H H68 1.0 0.0 0.19291211268176484 0.7045721528372056 1.0000