data_image0 _chemical_formula_structural C5NSNC5OFHC5H3CH3SCH3SCH3NCH3C10SHC6SFSC2H2SCH3CH3SCH3CH3NCH3C5NSNC5OFHC5H3CH3SCH3SCH3NCH3C10SHC6SFSC2H2SCH3CH3SCH3CH3NCH5 _chemical_formula_sum "C84 N8 S16 O2 F4 H70" _cell_length_a 34.987566265699996 _cell_length_b 17.5023569266 _cell_length_c 11.7587956697 _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 0.21729280487717564 0.6258713097463932 0.44828927850010736 1.0000 C C2 1.0 0.17863665251067315 0.6115034764165966 0.4381399792986999 1.0000 C C3 1.0 0.15163081300687492 0.650195151060187 0.5085956471554691 1.0000 C C4 1.0 0.16092032696254066 0.7039528414870144 0.5893969130239015 1.0000 C C5 1.0 0.20086550250823498 0.7208705062644931 0.6020011991058435 1.0000 N N1 1.0 0.21629299521238352 0.7716723081206003 0.6723980092088564 1.0000 S S1 1.0 0.26283355233871164 0.768965990920086 0.6513755696033294 1.0000 N N2 1.0 0.26454143150201825 0.7026546811595062 0.5516035733330743 1.0000 C C6 1.0 0.22862893433493758 0.6810349937718655 0.5319170389376767 1.0000 C C7 1.0 0.1314806783177082 0.741570860766427 0.655436324372888 1.0000 C C8 1.0 0.09319326295343183 0.7521322450631367 0.6376442359416636 1.0000 C C9 1.0 0.077287772580826 0.7926192778194533 0.7312662950047996 1.0000 C C10 1.0 0.10758461729846452 0.8044528380347193 0.8021884106470452 1.0000 O O1 1.0 0.14018036752411067 0.7742278639287454 0.7578492647391462 1.0000 F F1 1.0 0.07323749375537582 0.7293357852849902 0.5465324428470114 1.0000 H H1 1.0 0.12184575373507218 0.6353254006550594 0.4973887182061406 1.0000 C C11 1.0 0.24673459476839918 0.5901407719609612 0.3763249894802277 1.0000 C C12 1.0 0.2541615594371233 0.5989031458197024 0.26082586900485255 1.0000 C C13 1.0 0.2881108786489732 0.557464555414902 0.23470566191668601 1.0000 C C14 1.0 0.30017230662299343 0.523787857318076 0.33488031581727995 1.0000 C C15 1.0 0.16287282313450135 0.5550998031090513 0.3537680579159285 1.0000 H H2 1.0 0.1392755973620593 0.5227538352331706 0.3908340450920728 1.0000 H H3 1.0 0.15179862663401925 0.5851051450868426 0.2791663500505192 1.0000 H H4 1.0 0.18469958228089722 0.5153304191786998 0.3247041014360454 1.0000 C C16 1.0 0.3076862709325867 0.5533838398975848 0.12184163428333065 1.0000 H H5 1.0 0.2943655252350816 0.5114211898510763 0.06534209409555986 1.0000 H H6 1.0 0.30647006611922945 0.6086731758457795 0.07891968170611773 1.0000 H H7 1.0 0.33758645827215533 0.5370309878274151 0.13150338052769742 1.0000 S S2 1.0 0.028651921813800583 0.8187777701253772 0.7424284567164972 1.0000 C C17 1.0 0.029251631105971856 0.8687654333223451 0.8789121573845388 1.0000 H H8 1.0 0.037875365675237756 0.8305938056666072 0.9474344983906189 1.0000 H H9 1.0 0.0 0.8874759000139655 0.8936135943391288 1.0000 H H10 1.0 0.04789750460416812 0.9185574045611178 0.8756466627898037 1.0000 S S3 1.0 0.22893016331211086 0.6617614410203888 0.16888811373917395 1.0000 C C18 1.0 0.20902183883734296 0.5958875648313051 0.062235386374280825 1.0000 H H11 1.0 0.19191294601941533 0.6309319842127781 0.004988622563716708 1.0000 H H12 1.0 0.1908151890588904 0.553078327330196 0.10190321910156727 1.0000 H H13 1.0 0.23156427840317254 0.568175406398354 0.013657058291590862 1.0000 N N3 1.0 0.2749254284265535 0.5442625104463854 0.42069971434635955 1.0000 C C19 1.0 0.2770441056914157 0.5174949443485884 0.5376890573319493 1.0000 H H14 1.0 0.24828502705305852 0.5112112456695349 0.5717522172125239 1.0000 H H15 1.0 0.2928336629674124 0.557614654936413 0.5909365269783008 1.0000 H H16 1.0 0.2912041628282189 0.46215442332836276 0.5393185992457845 1.0000 C C20 1.0 0.44681854629099704 0.3695835491029826 0.4788911446016875 1.0000 C C21 1.0 0.43265108394635426 0.3099311601145461 0.40804934714223284 1.0000 C C22 1.0 0.3977900737395445 0.3122976253496969 0.35111626146705 1.0000 C C23 1.0 0.3762272182476606 0.3794061439238389 0.362459289949439 1.0000 C C24 1.0 0.39060156614258806 0.4415174619799711 0.4296565964504847 1.0000 C C25 1.0 0.42531855031278437 0.43779370075322177 0.48946649975650436 1.0000 C C26 1.0 0.4386915979934027 0.5027176346191243 0.5595199579709896 1.0000 C C27 1.0 0.46302281186621674 0.5603654513064054 0.5299170713593134 1.0000 C C28 1.0 0.4694707732473193 0.6144654097731956 0.6177959259313619 1.0000 C C29 1.0 0.44986260184179455 0.598912870584242 0.7156538103204149 1.0000 S S4 1.0 0.4229781973062858 0.5147366504683722 0.7000734873395434 1.0000 H H17 1.0 0.48814383396090444 0.6633817128111498 0.6096770217610986 1.0000 C C30 1.0 0.33333530825873425 0.4751070201957859 0.35605049515303083 1.0000 C C31 1.0 0.33971383981778086 0.40206367071083465 0.3179694019120064 1.0000 C C32 1.0 0.3854781182457353 0.24688568986002332 0.2807097187176663 1.0000 C C33 1.0 0.3896595966740712 0.23659328117726922 0.1665685633901291 1.0000 C C34 1.0 0.37428890156724365 0.16577800995420816 0.12959206581220215 1.0000 C C35 1.0 0.358429049307557 0.12070794168808016 0.21101535031293764 1.0000 S S5 1.0 0.3624955245153361 0.16744494490601794 0.34222840884713396 1.0000 F F2 1.0 0.37563357273250053 0.1450742592982448 0.018824175053094264 1.0000 S S6 1.0 0.46457403426299165 0.2324889770540442 0.39875296099261376 1.0000 C C36 1.0 0.49618691513331165 0.27822126498285 0.4928523042400868 1.0000 C C37 1.0 0.4832350405456742 0.3477097553959101 0.5295619086439036 1.0000 H H18 1.0 0.47635190009597417 0.5634360624261181 0.4470516482521815 1.0000 H H19 1.0 0.4031141754128471 0.2772992342319245 0.1102769824754581 1.0000 S S7 1.0 0.45160993135696387 0.6497694312024989 0.8456562381488935 1.0000 C C38 1.0 0.40791979838825343 0.7082307921146929 0.8366911786341983 1.0000 H H20 1.0 0.40908085715385917 0.7459127961708241 0.7631676893343747 1.0000 H H21 1.0 0.407122504186989 0.7423132455237766 0.9142162710251658 1.0000 H H22 1.0 0.38259960258862497 0.672209099919522 0.8329822728223234 1.0000 C C39 1.0 0.340530401835357 0.043721683040128335 0.1981351860295945 1.0000 H H23 1.0 0.31099771963182316 0.04322478586013859 0.2283177722033242 1.0000 H H24 1.0 0.34045180357050153 0.027514379584392797 0.10862463202684322 1.0000 H H25 1.0 0.35622882807709466 0.0 0.24524877663543704 1.0000 S S8 1.0 0.5098858730562545 0.39871274361307535 0.6356995230524922 1.0000 C C40 1.0 0.4907909957868128 0.35372390181295776 0.7651462532922425 1.0000 H H26 1.0 0.5064460890173749 0.3791084311916708 0.8358105933012393 1.0000 H H27 1.0 0.49568514821512477 0.2923376263812686 0.7636913023618436 1.0000 H H28 1.0 0.4604931501564577 0.36607145272888925 0.7750352055086361 1.0000 C C41 1.0 0.3124509053839812 0.3561787730157442 0.2474252597480697 1.0000 H H29 1.0 0.2854955798223811 0.3868024750261522 0.2382255098724296 1.0000 H H30 1.0 0.32364330104609096 0.34511908264308283 0.16226945565665063 1.0000 H H31 1.0 0.3064333122510057 0.30067582947654453 0.28578260316736454 1.0000 N N4 1.0 0.3638527590637292 0.4999137791837791 0.42380056959754453 1.0000 C C42 1.0 0.36942356937159215 0.5801411484054609 0.4534795317976678 1.0000 H H32 1.0 0.3438930565054916 0.6114439160554194 0.4290389882698516 1.0000 H H33 1.0 0.39379290948016293 0.604070312252159 0.407979543216469 1.0000 H H34 1.0 0.37403632703739803 0.5872673418046165 0.5442942923306437 1.0000 C C43 1.0 0.7129331491585801 0.3107911279156326 0.4664502153084811 1.0000 C C44 1.0 0.7032712878809809 0.25569284512182294 0.5454323516843311 1.0000 C C45 1.0 0.6644472885154789 0.23266735639535766 0.5600916473674917 1.0000 C C46 1.0 0.6340837653789334 0.26126801262693194 0.49905552495664013 1.0000 C C47 1.0 0.6430406225069817 0.31816243922193577 0.41514982357241226 1.0000 N N5 1.0 0.6186418209036567 0.35205438476890805 0.34472789614375693 1.0000 S S9 1.0 0.6438220077766055 0.4113377655530733 0.26585544534593963 1.0000 N N6 1.0 0.6866904620500422 0.39522588320587787 0.3195287317800513 1.0000 C C48 1.0 0.68237295867319 0.34272814957758235 0.400588560777345 1.0000 C C49 1.0 0.5955982172280734 0.23393453764946026 0.5190734395808854 1.0000 C C50 1.0 0.5815109665871738 0.168370939345965 0.5665452181609312 1.0000 C C51 1.0 0.5409512195495184 0.17146799708666383 0.5678789314033861 1.0000 C C52 1.0 0.5321891962075136 0.24100075407497712 0.5199856096620136 1.0000 O O2 1.0 0.5649104526734811 0.2778979725357968 0.4891308148096037 1.0000 F F3 1.0 0.6022509322220908 0.10969981014853973 0.6059017083831827 1.0000 H H35 1.0 0.6588236078511598 0.1902196594299912 0.6248852628959294 1.0000 C C53 1.0 0.7523875670514099 0.3362739640256743 0.44483953924623737 1.0000 C C54 1.0 0.7829778794947548 0.2975866984339802 0.3959054745798446 1.0000 C C55 1.0 0.8140084431600061 0.3498774338553946 0.38536751038004985 1.0000 C C56 1.0 0.8015983178342653 0.41873508857893565 0.42958002173779364 1.0000 C C57 1.0 0.732496701007313 0.21762191732081843 0.6202714592357639 1.0000 H H36 1.0 0.7215921170387497 0.21114156553301877 0.7067549459520481 1.0000 H H37 1.0 0.7390671297891904 0.160474913714699 0.5881718924261613 1.0000 H H38 1.0 0.7590679227819294 0.2498723911608381 0.6231433078288147 1.0000 C C58 1.0 0.8522235288091835 0.33425755189626766 0.3334064857170889 1.0000 H H39 1.0 0.8711950382036716 0.30353952206435963 0.39160585309477375 1.0000 H H40 1.0 0.8491726031978001 0.2991792937865317 0.2571035907690988 1.0000 H H41 1.0 0.8665592757082675 0.3873388433986731 0.31022134975945764 1.0000 S S10 1.0 0.5089796619565964 0.09997482885523087 0.6157926685603117 1.0000 C C59 1.0 0.5246722359850522 0.08906967794895933 0.7642907238585672 1.0000 H H42 1.0 0.5541012641969806 0.06930270905151904 0.7684929696146807 1.0000 H H43 1.0 0.5059675141924544 0.04592820731922735 0.8011676021189295 1.0000 H H44 1.0 0.521335141655217 0.14247285768182577 0.8106501960879124 1.0000 S S11 1.0 0.7806482889001697 0.20332586629470065 0.34015055288413265 1.0000 C C60 1.0 0.8161372278612449 0.15225295925430882 0.4271093330791871 1.0000 H H45 1.0 0.815260684323832 0.09289925759820833 0.3992127930495593 1.0000 H H46 1.0 0.8089128721435452 0.15516492881439367 0.5170230791802769 1.0000 H H47 1.0 0.8447563221673736 0.17470072113276128 0.41324948472584305 1.0000 N N7 1.0 0.7640170222958831 0.41006838460094364 0.4650168512401326 1.0000 C C61 1.0 0.7412204048706258 0.4696224205899974 0.5184028468074844 1.0000 H H48 1.0 0.7213274259559327 0.44386950127802904 0.5783687878023576 1.0000 H H49 1.0 0.7249841809450737 0.5017391748738558 0.45522162605420685 1.0000 H H50 1.0 0.7600830108486525 0.5083150960873628 0.5642193114806685 1.0000 C C62 1.0 0.8681293630239392 0.7366513914137514 0.4038446310566049 1.0000 C C63 1.0 0.8915042972388336 0.7090639846704816 0.49410084086002576 1.0000 C C64 1.0 0.888476300521501 0.6362193987014723 0.5406176878794413 1.0000 C C65 1.0 0.8613085240325186 0.5870606968358749 0.49210114355593954 1.0000 C C66 1.0 0.837549028062233 0.6136253935364306 0.40095277845918087 1.0000 C C67 1.0 0.8399956989523977 0.6881035184293635 0.35677309884805847 1.0000 C C68 1.0 0.8134715918609657 0.7152829065880535 0.2675479842384457 1.0000 C C69 1.0 0.8182740053276241 0.7161043856528616 0.15221050443218245 1.0000 C C70 1.0 0.786444825665827 0.7455518483323992 0.09153167579681731 1.0000 C C71 1.0 0.7568541465674935 0.7673900203913351 0.16025694584146785 1.0000 S S12 1.0 0.76853169161299 0.752719507861119 0.30374950562357417 1.0000 H H51 1.0 0.7853286099849927 0.7508932560749141 -7.553311109816957e-17 1.0000 C C72 1.0 0.8220839067219567 0.4911744841024672 0.44071288362919686 1.0000 C C73 1.0 0.8507617352934072 0.5093153776879163 0.5156339770682221 1.0000 C C74 1.0 0.9134411049970924 0.6140029859217143 0.6364124005899088 1.0000 C C75 1.0 0.9494496061209643 0.5845227816232963 0.633212437323521 1.0000 C C76 1.0 0.9645596864845212 0.5722059243906357 0.7437405636051097 1.0000 C C77 1.0 0.9416416249620171 0.5914539442780602 0.8325186937149794 1.0000 S S13 1.0 0.8985976104837535 0.6273440279013306 0.778182838943187 1.0000 F F4 1.0 1.0 0.5428360476045692 0.7584234032810204 1.0000 S S14 1.0 0.9241650454692776 0.7784964269350486 0.5424265258503916 1.0000 C C78 1.0 0.9066537976349109 0.843305385714542 0.4420095899780698 1.0000 C C79 1.0 0.878074867374184 0.8155971120783804 0.37582292189900324 1.0000 H H52 1.0 0.8442450833585876 0.6964488894506807 0.11183469222860898 1.0000 H H53 1.0 0.9648837241930575 0.5719135234516386 0.5558756962027186 1.0000 S S15 1.0 0.7133499016640064 0.8107035008373806 0.11819892894996271 1.0000 C C80 1.0 0.680143907812443 0.7290891516334138 0.12348082374128407 1.0000 H H54 1.0 0.6891287677513346 0.6845300473670206 0.0647399078173982 1.0000 H H55 1.0 0.6523901451864339 0.7512528988776747 0.09737333754768879 1.0000 H H56 1.0 0.6779969705139308 0.7065315769104366 0.20947862604222317 1.0000 C C81 1.0 0.9497258093934815 0.5854274740065224 0.9569188648795592 1.0000 H H57 1.0 0.9291582706817232 0.5484173609219509 1.0 1.0000 H H58 1.0 0.978153380301009 0.5613885563759167 0.9695562027731763 1.0000 H H59 1.0 0.9488847091701472 0.641240879069435 0.9984873887343896 1.0000 S S16 1.0 0.8555736578981825 0.8696255103315804 0.26554542992408875 1.0000 C C82 1.0 0.877662257883419 0.963258426199578 0.28503553175403634 1.0000 H H60 1.0 0.9083304554068323 0.9615099255817275 0.26906916482550974 1.0000 H H61 1.0 0.8719344675055994 0.9859765998585607 0.36961632002836603 1.0000 H H62 1.0 0.8642213523763381 1.0 0.2218947390014957 1.0000 C C83 1.0 0.8666531406794706 0.45669074512199126 0.6042205306371538 1.0000 H H63 1.0 0.852013631434664 0.40175083067889145 0.6008060104152011 1.0000 H H64 1.0 0.8971496597113198 0.44635803062197155 0.5917126597521287 1.0000 H H65 1.0 0.8633120114991137 0.47983039850687254 0.6898805670978178 1.0000 N N8 1.0 0.8135607355349302 0.5538670545717838 0.3711797682603455 1.0000 C C84 1.0 0.7897467246925465 0.5476198156908406 0.2698204493573742 1.0000 H 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