data_image0 _chemical_formula_structural C6NC2NC6FC6HFC4SC2SF2C6SF2H4CH3SCH3OCH3SCH3OCH3NCH3C4SC4SH2CH3OCH3C6NC2NC6FC6HFC4SC2SF2C6SF2H4CH3SCH3OCH3SCH3OCH3NCH3C4SC4SH2CH3OCH5 _chemical_formula_sum "C96 N6 F12 H64 S14 O6" _cell_length_a 45.1713109505 _cell_length_b 14.2974992145 _cell_length_c 12.6688190145 _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 0.789002226330239 0.43831500164339454 0.5534592930070941 1.0000 C C2 1.0 0.7864169227062645 0.34276654472062396 0.5679318997110139 1.0000 C C3 1.0 0.8093679060469091 0.2873632686220561 0.614286217893937 1.0000 C C4 1.0 0.8348803142425194 0.3302344360551949 0.6523996407984205 1.0000 C C5 1.0 0.8383174305766046 0.42879210571891585 0.6366816339603648 1.0000 C C6 1.0 0.815949194297006 0.48204342543417456 0.5858468853257135 1.0000 N N1 1.0 0.820058811908136 0.5741587276727875 0.5684530779275819 1.0000 C C7 1.0 0.8444994401402856 0.6150005187608258 0.6014051317869192 1.0000 C C8 1.0 0.8654482983356336 0.5634999181555647 0.6645127849221434 1.0000 N N2 1.0 0.8621649301605872 0.4727209161757146 0.6776821335259119 1.0000 C C9 1.0 0.8907533481614535 0.6069642942941391 0.7214088038624257 1.0000 C C10 1.0 0.887368893810161 0.6914989345250857 0.7755611885886413 1.0000 C C11 1.0 0.9108294635324191 0.7302157908504636 0.8320420878090838 1.0000 C C12 1.0 0.9377611897542486 0.6825197453624242 0.8320347828187848 1.0000 C C13 1.0 0.9415661606303064 0.5972824784868255 0.7805477170430849 1.0000 C C14 1.0 0.9177321683740316 0.5597808961921941 0.725387561783137 1.0000 F F1 1.0 0.9609985405353727 0.721064623332489 0.8835279679573008 1.0000 C C15 1.0 0.8487474521298042 0.7136139869518298 0.5671668466710339 1.0000 C C16 1.0 0.8244941618433979 0.7741750384413004 0.5668885631075885 1.0000 C C17 1.0 0.8286070495987164 0.8644663842726592 0.5309063707676192 1.0000 C C18 1.0 0.8555296355987702 0.8967974414991705 0.4939136679858045 1.0000 C C19 1.0 0.8797854737191351 0.8361548492463461 0.492305124334129 1.0000 C C20 1.0 0.8760932437840162 0.7451759801248983 0.5295379452040241 1.0000 H H1 1.0 0.8573183633332505 0.9681664621363705 0.465993717634066 1.0000 F F2 1.0 0.8052397657278393 0.923892067572458 0.5315166911922103 1.0000 C C21 1.0 0.857276007644214 0.28029531744514574 0.7149244948273075 1.0000 C C22 1.0 0.8534301566462127 0.24009344134243035 0.8115206768312776 1.0000 C C23 1.0 0.8790875404748566 0.19704757491035982 0.8535034976681093 1.0000 C C24 1.0 0.9031827758221926 0.20512971135019326 0.7869606992403215 1.0000 S S1 1.0 0.8944779907866003 0.26674026265602213 0.6723267665874193 1.0000 C C25 1.0 0.9288690629076278 0.162602169562791 0.8298676636209672 1.0000 C C26 1.0 0.9244617763022388 0.12302403386154073 0.9259655725268076 1.0000 S S2 1.0 0.8878142257825283 0.1367871423148313 0.9693685102647812 1.0000 F F3 1.0 0.95492988053123 0.16207960020377868 0.7788549247965894 1.0000 F F4 1.0 0.8276959846011764 0.24096281089535146 0.864238313316225 1.0000 C C27 1.0 0.7653901850067362 0.4935345105767692 0.504180216245049 1.0000 C C28 1.0 0.766566352440934 0.5465118301860494 0.41276001876851975 1.0000 C C29 1.0 0.7386099303551582 0.5854728718229719 0.39403147245899905 1.0000 C C30 1.0 0.7206668694466939 0.5557547187651919 0.47701936934952016 1.0000 C C31 1.0 0.6917247370934259 0.5921408678319043 0.4694636717355246 1.0000 C C32 1.0 0.6866719431541463 0.6479429489812335 0.3830007728933919 1.0000 S S3 1.0 0.7197208483084802 0.6574540030166196 0.30514193943219503 1.0000 F F5 1.0 0.670435633291373 0.5727462171493026 0.5414374885811499 1.0000 F F6 1.0 0.7903345333749902 0.55460115330227 0.35013717206970996 1.0000 H H2 1.0 0.8662516292914203 0.726692584453018 0.7738063330512345 1.0000 H H3 1.0 0.9205001947887844 0.4932516591396523 0.6861113922340658 1.0000 H H4 1.0 0.8029030057605302 0.7509986650260152 0.5926970696326068 1.0000 H H5 1.0 0.8947743117305434 0.6978068302029912 0.5280454551717363 1.0000 C C33 1.0 0.9094126839182491 0.869521299297708 0.4525358656192207 1.0000 H H6 1.0 0.9202106366394907 0.9145286869566207 0.510758589817567 1.0000 H H7 1.0 0.9242188190807398 0.8109649251206819 0.4367458098554558 1.0000 H H8 1.0 0.9070834078338047 0.9099998365172144 0.37993928606059335 1.0000 S S4 1.0 0.9094511707468006 0.8377477362021926 0.9036954887504838 1.0000 C C34 1.0 0.8714714634923445 0.8764959778484065 0.8808738741178107 1.0000 H H9 1.0 0.8696904959289244 0.9429168632810768 0.9224618006006955 1.0000 H H10 1.0 0.8554624126504851 0.827685322842932 0.9139762353418535 1.0000 H H11 1.0 0.8671320051707827 0.8880223670251142 0.7973478768335436 1.0000 O O1 1.0 0.9681831618773489 0.5518915797314801 0.7774563396340956 1.0000 C C35 1.0 0.9805654984784035 0.5229653151942126 0.8765593719974915 1.0000 H H12 1.0 0.9871211926937985 0.5826613270977774 0.9247551373723982 1.0000 H H13 1.0 1.0 0.4815468600842846 0.8569275101786954 1.0000 H H14 1.0 0.964790594473938 0.4795800848686943 0.9200242194051118 1.0000 S S5 1.0 0.8009060682685267 0.16496466700330448 0.6195169265514808 1.0000 C C36 1.0 0.8359478557768539 0.10516973371644174 0.5910372364093259 1.0000 H H15 1.0 0.8292427090337828 0.0352239047223904 0.5666117881456929 1.0000 H H16 1.0 0.8503311380555546 0.10016858135914812 0.6594357179574656 1.0000 H H17 1.0 0.8474523179269446 0.13906245349421628 0.5260595785346792 1.0000 O O2 1.0 0.7606627915282956 0.298022128889413 0.540957773684833 1.0000 C C37 1.0 0.7570607894792895 0.2750605423927299 0.43110799713445536 1.0000 H H18 1.0 0.7355367198443513 0.2414700166864625 0.42466062840130725 1.0000 H H19 1.0 0.7743129951891035 0.22641543127465089 0.406013234210135 1.0000 H H20 1.0 0.7575087391795355 0.3380479086579215 0.3825112911356288 1.0000 N N3 1.0 0.736540156010941 0.49922804089131845 0.5434218951048541 1.0000 C C38 1.0 0.7266006803580868 0.465716530982363 0.6461738621358848 1.0000 H H21 1.0 0.7029375992960535 0.47815420902886036 0.6525842794531619 1.0000 H H22 1.0 0.7378406296625554 0.5030770292895266 0.7098113839741285 1.0000 H H23 1.0 0.7307967524603047 0.39106942991327415 0.6533539292357375 1.0000 C C39 1.0 0.5222410389871335 0.7600897476866934 0.4107221137064575 1.0000 C C40 1.0 0.5297433168083675 0.843810921287881 0.36435115215687497 1.0000 C C41 1.0 0.559802603296376 0.8520874429386037 0.33411123487954064 1.0000 C C42 1.0 0.5759074147882804 0.7723582755787674 0.3571523750099587 1.0000 S S6 1.0 0.5533635461120776 0.6865043101765439 0.4161573904849156 1.0000 C C43 1.0 0.6069070111168989 0.7534282152067048 0.33991904541150786 1.0000 C C44 1.0 0.6248866370168421 0.783966916209548 0.25933228483568055 1.0000 C C45 1.0 0.65430255269961 0.7505504829276031 0.26699281166844396 1.0000 C C46 1.0 0.6595653886921389 0.6931138687141769 0.35313566125457574 1.0000 S S7 1.0 0.6268007854925141 0.6822473007662357 0.42775789342301834 1.0000 H H24 1.0 0.5139861377643503 0.8999963714948174 0.35321233503915567 1.0000 H H25 1.0 0.6169141007427756 0.8265983224474895 0.19517561840373232 1.0000 C C47 1.0 0.5721088965719722 0.9396604229343075 0.28544387995921827 1.0000 H H26 1.0 0.594754397724705 0.9527172990914103 0.3114901041433612 1.0000 H H27 1.0 0.5723435684505815 0.9357127130898644 0.19917582946855192 1.0000 H H28 1.0 0.5586280981894037 1.0 0.30702682448522717 1.0000 O O3 1.0 0.6766986034608689 0.7689421535935695 0.19845318960057987 1.0000 C C48 1.0 0.6708858964245881 0.8287053937015623 0.1111010910005924 1.0000 H H29 1.0 0.6916611067550646 0.8343543810376196 0.06823267872172037 1.0000 H H30 1.0 0.6639650222409146 0.8982362014383309 0.13734635394257963 1.0000 H H31 1.0 0.6539896386817838 0.7989201454836002 0.05918149379526761 1.0000 C C49 1.0 0.3128377435001935 0.573847679017825 0.6831296008881823 1.0000 C C50 1.0 0.3289904061182777 0.6436647557054496 0.7322051522231887 1.0000 C C51 1.0 0.35919936113832 0.6629753421624152 0.7063621881059116 1.0000 C C52 1.0 0.3729463251544956 0.6145135985102593 0.6246024032424226 1.0000 C C53 1.0 0.35682969566154654 0.5411285017979673 0.5735334350805521 1.0000 C C54 1.0 0.3273503676571141 0.5195854829120053 0.6038272343337217 1.0000 N N4 1.0 0.3129196454180735 0.44805450339897274 0.5573123967450296 1.0000 C C55 1.0 0.3259469110567628 0.40008980104707387 0.4817162329586613 1.0000 C C56 1.0 0.3543778986366304 0.42942444870172436 0.44213122339888966 1.0000 N N5 1.0 0.36908828710705055 0.4964966321383532 0.4903334082356189 1.0000 C C57 1.0 0.36835991320317923 0.39105534213491666 0.34504394391433507 1.0000 C C58 1.0 0.3517012503734773 0.37600155411430114 0.253597575553241 1.0000 C C59 1.0 0.3650585958678596 0.34344206328195426 0.1615249374434893 1.0000 C C60 1.0 0.3953995447414019 0.32548115000982286 0.1638545672034709 1.0000 C C61 1.0 0.4126175329386514 0.3415607317150519 0.2532392919677857 1.0000 C C62 1.0 0.39877942910356495 0.3748596030951018 0.3438709106676693 1.0000 F F7 1.0 0.4084050634464882 0.29065756602983167 0.07601853888651591 1.0000 C C63 1.0 0.30982516919503056 0.3157424458482736 0.44402851692502565 1.0000 C C64 1.0 0.27911191413098546 0.31995648305128993 0.4318584834654321 1.0000 C C65 1.0 0.2643797568015415 0.24003181608288104 0.40046334637769165 1.0000 C C66 1.0 0.2786610909276847 0.1559690169479743 0.3821650587839804 1.0000 C C67 1.0 0.3092927329386121 0.15077754492294185 0.39593205458685493 1.0000 C C68 1.0 0.3245478241591243 0.23117045762436747 0.4263673208779504 1.0000 H H32 1.0 0.265856228628385 0.09547902274514927 0.3584732093577261 1.0000 F F8 1.0 0.23463092506689104 0.24384559241410822 0.38737743491189086 1.0000 C C69 1.0 0.40232779598349994 0.6396611445744941 0.583920752110607 1.0000 C C70 1.0 0.4104788519181722 0.7222390927797733 0.5381978816333338 1.0000 C C71 1.0 0.44046075966010395 0.7266491601526781 0.5068433190379286 1.0000 C C72 1.0 0.4555982205531318 0.6449941485744294 0.5287902912443962 1.0000 S S8 1.0 0.4328216484689734 0.5613689733488602 0.5874148175518559 1.0000 C C73 1.0 0.48544561224777283 0.6491372531559583 0.49650109943166243 1.0000 C C74 1.0 0.49382891955791436 0.7320976976018703 0.4509498402227727 1.0000 S S9 1.0 0.4630717585376712 0.8101112038078231 0.44634167983835316 1.0000 F F9 1.0 0.5041268172481042 0.5769460978696388 0.5101902503305352 1.0000 F F10 1.0 0.3918365437012866 0.7939451020488811 0.522984422937665 1.0000 C C75 1.0 0.2821386714759256 0.5534014066932544 0.7128375396288995 1.0000 C C76 1.0 0.27050176354389704 0.4708668974971812 0.7522151505355693 1.0000 C C77 1.0 0.24027410500424853 0.48355212219829985 0.7722240555337282 1.0000 C C78 1.0 0.23387204296055664 0.5752268595237419 0.7427074920583159 1.0000 C C79 1.0 0.2036670556070759 0.5971068621946103 0.7567871797778929 1.0000 C C80 1.0 0.1866910971488343 0.5258400211258847 0.7971069351012078 1.0000 S S10 1.0 0.20913410297416735 0.4241515226208093 0.8192272902013363 1.0000 F F11 1.0 0.1923420660631464 0.6822654508424207 0.7330805219942231 1.0000 F F12 1.0 0.2861891560921569 0.39342749884506384 0.7728039378409577 1.0000 H H33 1.0 0.3282601691358676 0.39041658908006505 0.25455166248006234 1.0000 H H34 1.0 0.4121125231056404 0.388159551173235 0.41309123806332515 1.0000 H H35 1.0 0.26703355506813076 0.3836246522145245 0.44795653568849864 1.0000 H H36 1.0 0.348267229293815 0.22741332380018647 0.43763561588134486 1.0000 C C81 1.0 0.3255553104694036 0.060408009921349266 0.37605283414714774 1.0000 H H37 1.0 0.33132743443290164 0.053429706240184206 0.29256755167610893 1.0000 H H38 1.0 0.34609822239234683 0.05727039897086188 0.4211208322570358 1.0000 H H39 1.0 0.31206923743141807 0.0 0.3974391685000103 1.0000 S S11 1.0 0.3463230597744438 0.32113040909585144 0.03990832775504406 1.0000 C C82 1.0 0.308073737661713 0.3509922448193326 0.07214858106772584 1.0000 H H40 1.0 0.29568114457506484 0.33752594186582463 0.0 1.0000 H H41 1.0 0.3058095356018684 0.42459086521532613 0.09273771063074654 1.0000 H H42 1.0 0.2993749346176616 0.3068258807002433 0.13491102017037185 1.0000 O O4 1.0 0.4421519989753347 0.32118202759842507 0.25709163808182683 1.0000 C C83 1.0 0.4610723366258527 0.36910633649470376 0.18383179232684904 1.0000 H H43 1.0 0.45706553949750856 0.3467522936089475 0.10279808032693717 1.0000 H H44 1.0 0.48357136175296705 0.35103275316217714 0.20663218033218672 1.0000 H H45 1.0 0.45805233775644877 0.4447727257820581 0.19022904404441163 1.0000 S S12 1.0 0.37559158071794246 0.7531702524158232 0.7854482964206055 1.0000 C C84 1.0 0.41342087168478087 0.7125908100185404 0.8119949174841059 1.0000 H H46 1.0 0.42028193522441615 0.7527354255480803 0.8808981379816838 1.0000 H H47 1.0 0.4285223977008739 0.7262214703092823 0.7471576744419676 1.0000 H H48 1.0 0.4134883953991877 0.6385778866027578 0.8317862598036249 1.0000 O O5 1.0 0.315780218245849 0.6995594527157859 0.8064492164270787 1.0000 C C85 1.0 0.31365509380557777 0.661736710004839 0.9114139642285912 1.0000 H H49 1.0 0.3023618879196779 0.71457285070096 0.9582282998206613 1.0000 H H50 1.0 0.33572520080761875 0.6495162557646456 0.9437395612579021 1.0000 H H51 1.0 0.3008234720504517 0.5970832029661728 0.9115724862816492 1.0000 N N6 1.0 0.2590985191092943 0.6184971634642086 0.7079119494196954 1.0000 C C86 1.0 0.26036457739488783 0.7093951985612819 0.6559941116759254 1.0000 H H52 1.0 0.2394148897660074 0.7450027402482708 0.6687663963075711 1.0000 H H53 1.0 0.26386743458168477 0.7013498155768687 0.5711584577156089 1.0000 H H54 1.0 0.27810460872313797 0.7512908934036718 0.6896785377468618 1.0000 C C87 1.0 0.03403514600195555 0.7384805193408951 0.8799860573933689 1.0000 C C88 1.0 0.023297466747272916 0.6537864450043191 0.8494164153883217 1.0000 C C89 1.0 0.045541937196693805 0.5841770451667123 0.8343570418601626 1.0000 C C90 1.0 0.0735702299174298 0.6179329761417277 0.8549306044394118 1.0000 S S13 1.0 0.0722121953439541 0.7364573709660616 0.8931978797588497 1.0000 C C91 1.0 0.10172559386056819 0.5698589616663203 0.8490933502474183 1.0000 C C92 1.0 0.10822278128826122 0.4794093311051603 0.8772279498018083 1.0000 C C93 1.0 0.13832867351021247 0.45541061688582196 0.8612412399618308 1.0000 C C94 1.0 0.15562634340419082 0.527107902419532 0.8211930831036974 1.0000 S S14 1.0 0.13335871172526417 0.6268984496400583 0.8011384136424629 1.0000 H H55 1.0 0.0 0.640582121026561 0.83625921395469 1.0000 H H56 1.0 0.09202896642639913 0.43280715756391136 0.9110771875018011 1.0000 C C95 1.0 0.038415662027200766 0.48684767898016096 0.7975869779917915 1.0000 H H57 1.0 0.05671728149106644 0.4564450963481464 0.7531798314411858 1.0000 H H58 1.0 0.03362670192734764 0.4401139445294284 0.8638681307053097 1.0000 H H59 1.0 0.018870421972789 0.4873346745306093 0.7469449610630081 1.0000 O O6 1.0 0.15095631645431629 0.3712136103996007 0.882618544270151 1.0000 C C96 1.0 0.1327251275697952 0.2986728533245341 0.9235867998988689 1.0000 H H60 1.0 0.14714022454613812 0.23843064090136515 0.9337075841450762 1.0000 H H61 1.0 0.11493422337663046 0.2808789304794824 0.868561714711202 1.0000 H H62 1.0 0.12328443423089006 0.3181534167168742 1.0 1.0000 H H63 1.0 0.9404363620562528 0.08658836082637926 0.9738657419274004 1.0000 H H64 1.0 0.021940426386695983 0.802040014974816 0.8954012525805825 1.0000