data_image0 _chemical_formula_structural C6NC2NC6FC6HC8OH6SCH3OCH3CH3CH3SCH3OCH3SCH3SCH3NCH3C6HC2SC2FSCH3SCH3NCH3C6NC2NC6FC6HC8OH6SCH3OCH3CH3CH3SCH3OCH3SCH3SCH3NCH3C6HC2SC2FSCH3SCH3NCH5 _chemical_formula_sum "C100 N8 F4 H90 O6 S14" _cell_length_a 37.265497435499995 _cell_length_b 17.642991092 _cell_length_c 14.9210779561 _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 0.24383083969902955 0.5114468664608449 0.4465331492270736 1.0000 C C2 1.0 0.25481034824599524 0.5854085087580908 0.4288608636605875 1.0000 C C3 1.0 0.23467163565537577 0.6486603784258149 0.46251038557027885 1.0000 C C4 1.0 0.20127625185957373 0.6380436546274939 0.5017730633555992 1.0000 C C5 1.0 0.18866060719486183 0.5625878296339845 0.5151042570123336 1.0000 C C6 1.0 0.2098305344758665 0.4996441376880337 0.4889032762152208 1.0000 N N1 1.0 0.1968567259191228 0.42864266184599176 0.49905827855793383 1.0000 C C7 1.0 0.16511634612284462 0.4181367806134128 0.5357005703017741 1.0000 C C8 1.0 0.1455384171803214 0.48169322482135957 0.5720503146363157 1.0000 N N2 1.0 0.15721420309873263 0.5511897033723221 0.5583153219499317 1.0000 C C9 1.0 0.11277899647990051 0.4748704207700339 0.6282861052051172 1.0000 C C10 1.0 0.10930468486165115 0.41842299596508803 0.6934296433234624 1.0000 C C11 1.0 0.07943502673279905 0.4149018112364867 0.7493888039321401 1.0000 C C12 1.0 0.053092871735430015 0.46963822247561565 0.7366365211641105 1.0000 C C13 1.0 0.055065588528684616 0.5272949487810126 0.6732887694479834 1.0000 C C14 1.0 0.0856411256370279 0.5290948044140179 0.6197170201580326 1.0000 F F1 1.0 0.02354524361894445 0.46688917037628125 0.7900464012776447 1.0000 C C15 1.0 0.15128606925099947 0.3389776933692282 0.5339748269958441 1.0000 C C16 1.0 0.17441209747835992 0.2796876265236852 0.55434504560835 1.0000 C C17 1.0 0.16229987176391078 0.2045963288014565 0.5499519307547946 1.0000 C C18 1.0 0.12726055416832424 0.1895668014034499 0.5239219297895348 1.0000 C C19 1.0 0.10420065883786844 0.2493987418094424 0.5020498088435692 1.0000 C C20 1.0 0.1158894190255977 0.3240632004792263 0.5073080300277782 1.0000 H H1 1.0 0.11675479204673656 0.13264734584949028 0.5192474538766544 1.0000 C C21 1.0 0.17791033302789563 0.7019816678599273 0.5276497863333887 1.0000 C C22 1.0 0.1578710116236252 0.7493706800427375 0.4725498133140874 1.0000 C C23 1.0 0.1388917965782831 0.7998476646569743 0.5299482996781285 1.0000 C C24 1.0 0.14769089101859054 0.7821981127937873 0.6170819594931344 1.0000 C C25 1.0 0.26575758223116064 0.44580227603053196 0.42216042921515745 1.0000 C C26 1.0 0.25905843212234764 0.37948979651392095 0.3782166482611854 1.0000 C C27 1.0 0.29181674096051385 0.338508727894108 0.3755234217450963 1.0000 C C28 1.0 0.31682353897288273 0.38146730623537745 0.41929979472041234 1.0000 O O1 1.0 0.3010269070986167 0.4473188118526314 0.4484273067593346 1.0000 H H2 1.0 0.29647183531690224 0.28399576929288173 0.3454423930807762 1.0000 H H3 1.0 0.233520898393 0.36205411814759875 0.35168056085081634 1.0000 H H4 1.0 0.13028469140666532 0.3766213160144353 0.7018746522746075 1.0000 H H5 1.0 0.08875377424183362 0.573860128149749 0.570737163377563 1.0000 H H6 1.0 0.20186996866795112 0.2920487436643547 0.5727524599592492 1.0000 H H7 1.0 0.09826781750165205 0.3704762642125807 0.4905814634195014 1.0000 S S1 1.0 0.15841148241258654 0.7509799798747187 0.353989439733519 1.0000 C C29 1.0 0.11260883645155324 0.7188534343448616 0.3278624217025848 1.0000 H H8 1.0 0.11033803663071448 0.7188024147192603 0.25503180945075793 1.0000 H H9 1.0 0.09305266276941274 0.758025697806094 0.3559020015460075 1.0000 H H10 1.0 0.10807737942505628 0.6617866885901389 0.35322661215943296 1.0000 O O2 1.0 0.07055366490815554 0.22822901534115902 0.47624850948485825 1.0000 C C30 1.0 0.04536720579474832 0.28563538609306915 0.4535087038623504 1.0000 H H11 1.0 0.04032338547206714 0.3236503771398038 0.5100378141170939 1.0000 H H12 1.0 0.020710936061858597 0.2560427775904927 0.43630063531961955 1.0000 H H13 1.0 0.05437987178374572 0.3187488669055663 0.39573825237512394 1.0000 C C31 1.0 0.07537831469610455 0.3552149785158436 0.8207189434657176 1.0000 H H14 1.0 0.07287424237125469 0.380649254872956 0.8871720197459494 1.0000 H H15 1.0 0.051296599083606106 0.3211278343369466 0.8098736893442589 1.0000 H H16 1.0 0.09849478246876778 0.3174035795630611 0.8210277048912361 1.0000 C C32 1.0 0.02538594465396281 0.5846634977374844 0.6645174458690127 1.0000 H H17 1.0 -9.533520074298275e-17 0.5576473231549258 0.6465823569439799 1.0000 H H18 1.0 0.02091124067641308 0.6146102770928045 0.7276021520054874 1.0000 H H19 1.0 0.03191159331384996 0.6262916374656186 0.61311468473764 1.0000 S S2 1.0 0.25126056826173604 0.7445467265840413 0.45511898294343905 1.0000 C C33 1.0 0.29279381863036175 0.7386129970506478 0.5212352951564377 1.0000 H H20 1.0 0.31262757384265366 0.702974396990077 0.4884704770556024 1.0000 H H21 1.0 0.28707609135276957 0.7183186027309478 0.5886343907016002 1.0000 H H22 1.0 0.30268216735394443 0.7966520305093402 0.5250919096094487 1.0000 O O3 1.0 0.1165224663971196 0.8544100871498643 0.4981657488198558 1.0000 C C34 1.0 0.1008880509218286 0.9024372844760716 0.56361530290524 1.0000 H H23 1.0 0.12151214280548729 0.9330729060994982 0.6013573867450857 1.0000 H H24 1.0 0.08415466522425931 0.8701807527501074 0.6104619750395568 1.0000 H H25 1.0 0.08423463349799987 0.9428242411425688 0.5274846403360787 1.0000 S S3 1.0 0.2936441704378171 0.5993215144565012 0.3581304594495067 1.0000 C C35 1.0 0.2727375779242333 0.6450364947109388 0.26043201829874263 1.0000 H H26 1.0 0.2617886666073723 0.7002189995154366 0.27764828945929776 1.0000 H H27 1.0 0.252123531788673 0.6083833096343322 0.23235973506743898 1.0000 H H28 1.0 0.29439206465949597 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1.0000 C C41 1.0 0.4144604842705427 0.34483607272004396 0.433194790652341 1.0000 C C42 1.0 0.40606728011591253 0.3816682264807891 0.5161656629607909 1.0000 C C43 1.0 0.4313464273869373 0.39846079280670765 0.5813530839341099 1.0000 H H35 1.0 0.4245449473224702 0.4271313271997882 0.6430999806938942 1.0000 C C44 1.0 0.35459090467452126 0.3713581705412109 0.43853989838079405 1.0000 C C45 1.0 0.3810944863457302 0.33927191814511404 0.38492788986146537 1.0000 S S5 1.0 0.5219254569904559 0.31891618991698806 0.47758660575771084 1.0000 C C46 1.0 0.5293178539248269 0.36237879397893197 0.5845241616430535 1.0000 C C47 1.0 0.4978349912572711 0.3880716289883847 0.6178820230297717 1.0000 F F2 1.0 0.49496726576977507 0.42332356601294147 0.6980243086151863 1.0000 S S6 1.0 0.46614242090465 0.2793356539489885 0.3155772773022058 1.0000 C C48 1.0 0.4520909021880054 0.1805381839502433 0.33296793825602233 1.0000 H H36 1.0 0.4229858962296851 0.17632888010755904 0.3311403340051611 1.0000 H H37 1.0 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0.39662464439904394 0.607110385178078 1.0000 C C53 1.0 0.6878207067560129 0.3670282986730196 0.6108192184984867 1.0000 C C54 1.0 0.659379539485015 0.4127091389113535 0.6370856438166236 1.0000 C C55 1.0 0.6658550505128142 0.49118961446562864 0.6531012081279345 1.0000 C C56 1.0 0.7007269874901547 0.5219512217560213 0.6428415684189002 1.0000 N N5 1.0 0.7065622176135785 0.5958011715919537 0.6620524422206024 1.0000 C C57 1.0 0.6796588924872934 0.6392945787925017 0.6868216159081447 1.0000 C C58 1.0 0.6434221651113267 0.6102293414738409 0.6857364482046022 1.0000 N N6 1.0 0.6379140780998686 0.5373571749689801 0.6722850123304303 1.0000 C C59 1.0 0.6107333060961362 0.6577018152982923 0.6952730482490934 1.0000 C C60 1.0 0.6083949817882205 0.7298463873304777 0.6569822971330572 1.0000 C C61 1.0 0.5769314468567628 0.7722491363370917 0.6613466689359253 1.0000 C C62 1.0 0.5481083106257466 0.7397531886199289 0.7063023771678343 1.0000 C C63 1.0 0.5486828838979017 0.668128919253665 0.7451340829202412 1.0000 C C64 1.0 0.5805977147185155 0.6275581341318289 0.7382288849644943 1.0000 F F3 1.0 0.5172392303004121 0.7805723185874406 0.7120504649301488 1.0000 C C65 1.0 0.6895855436541071 0.7167858012542039 0.7175747535467298 1.0000 C C66 1.0 0.7153367448788044 0.7576052480217396 0.669695720235471 1.0000 C C67 1.0 0.7259623064343785 0.8291176632930989 0.6990883399972829 1.0000 C C68 1.0 0.7113445633211183 0.8598031604787483 0.7773498116976305 1.0000 C C69 1.0 0.6860845017177739 0.8180144974025475 0.8256835107321003 1.0000 C C70 1.0 0.6750031022164054 0.7469593447494102 0.795733575934172 1.0000 H H45 1.0 0.7195659430204039 0.9150154311544217 0.8005160966615588 1.0000 C C71 1.0 0.6228644493656567 0.38232719639350826 0.6514351427556375 1.0000 C C72 1.0 0.6104745312249114 0.33977015737530813 0.7235975900444951 1.0000 C C73 1.0 0.5732765368790886 0.32696678074704316 0.7084337264975252 1.0000 C C74 1.0 0.5639643925852782 0.36192534864427856 0.6286779526518769 1.0000 C C75 1.0 0.765659763299418 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