data_image0 _chemical_formula_structural C6NC2NC6FC6HC8OH6SCH3OCH3CH3CH3SCH3OCH3SCH3SCH3NCH3C4OC2OCH3OCH3NCH3C6NC2NC6FC6HC8OH6SCH3OCH3CH3CH3SCH3OCH3SCH3SCH3NCH3C4OC2OCH3OCH3NCH5 _chemical_formula_sum "C92 N8 F2 H88 O12 S8" _cell_length_a 31.7760421709 _cell_length_b 13.799543354299999 _cell_length_c 16.7993452347 _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 0.27923000043805307 0.3906258288481922 0.5467507951040704 1.0000 C C2 1.0 0.26653371545296256 0.2939966344419516 0.5523889362742604 1.0000 C C3 1.0 0.23150686351797609 0.258698271293709 0.5070362132034673 1.0000 C C4 1.0 0.20511697754696784 0.32217730592618765 0.4666778589743057 1.0000 C C5 1.0 0.21581425091008327 0.4225305184307508 0.4652632851341947 1.0000 C C6 1.0 0.25282555096044096 0.4564921999420426 0.5033302581480641 1.0000 N N1 1.0 0.2619153808532435 0.5519776230150758 0.5021995452640425 1.0000 C C7 1.0 0.23708419991018106 0.6130978593406629 0.46450937322137564 1.0000 C C8 1.0 0.20191929876892759 0.5771870959569178 0.41902921898168305 1.0000 N N2 1.0 0.19179153577474584 0.48467245310084184 0.42262996695458943 1.0000 C C9 1.0 0.1761824399618562 0.6371991581562041 0.3639415200880109 1.0000 C C10 1.0 0.1945053064997536 0.7060678836422446 0.3137558788965579 1.0000 C C11 1.0 0.17064041466956625 0.7581877398095056 0.25895023891850416 1.0000 C C12 1.0 0.12768677680745544 0.7391747951153433 0.2571822695015384 1.0000 C C13 1.0 0.1076667929693618 0.6714104403398925 0.30531990824888816 1.0000 C C14 1.0 0.1329180880735335 0.6202280148808708 0.35844270691943625 1.0000 F F1 1.0 0.10370458196073905 0.7898549344173497 0.2045891324621841 1.0000 C C15 1.0 0.24769525578323698 0.717502124243462 0.4742593111690569 1.0000 C C16 1.0 0.2899191716625001 0.7450584803370504 0.47201532184248873 1.0000 C C17 1.0 0.30097073957682025 0.8418237249046475 0.48410625630822285 1.0000 C C18 1.0 0.26979628610737033 0.9103574550012529 0.49915141188833045 1.0000 C C19 1.0 0.22767243551260352 0.8824200364141466 0.50238060058242 1.0000 C C20 1.0 0.21633898747766217 0.7860315153993893 0.48969233091344994 1.0000 H H1 1.0 0.2775256622322838 0.9858087873944774 0.5090727589153401 1.0000 C C21 1.0 0.16618055081245622 0.2894365448082326 0.4269819081153073 1.0000 C C22 1.0 0.12850666141296677 0.2591753428699904 0.46125958917102866 1.0000 C C23 1.0 0.10065885345938934 0.23630684622501516 0.3972471271270457 1.0000 C C24 1.0 0.12178662552392978 0.2537348476323994 0.3273776713118554 1.0000 C C25 1.0 0.31745577606382847 0.4271234818261845 0.583955301367148 1.0000 C C26 1.0 0.3267115529449828 0.5082081108513424 0.6272658388276869 1.0000 C C27 1.0 0.369844912509667 0.5034612241379072 0.6478264794404262 1.0000 C C28 1.0 0.38540009275022746 0.419738874279135 0.6144476977161387 1.0000 O O1 1.0 0.3536519542729985 0.37274708190957545 0.5752842790168772 1.0000 H H2 1.0 0.3876772579022257 0.554171324880621 0.6828135500368414 1.0000 H H3 1.0 0.30474518907732584 0.564477716392894 0.6426407987854411 1.0000 H H4 1.0 0.22804614248139882 0.7192413908035052 0.31645339328577327 1.0000 H H5 1.0 0.11889458813910536 0.5652504155486728 0.3959569699276311 1.0000 H H6 1.0 0.3133568039514589 0.6899051606974668 0.46175219508419885 1.0000 H H7 1.0 0.18382897107775814 0.7636753544323767 0.4921948580782088 1.0000 S S1 1.0 0.11905689668503008 0.24223627150375118 0.5644219159276851 1.0000 C C29 1.0 0.10634982594511976 0.36605132713510985 0.5976360406274663 1.0000 H H8 1.0 0.10011547204621223 0.3613756873879515 0.6613362805981052 1.0000 H H9 1.0 0.0784452992255517 0.39342692714598154 0.5674295829643523 1.0000 H H10 1.0 0.13275376467001085 0.41471321238443254 0.5874724791067872 1.0000 O O2 1.0 0.1997444238009151 0.9548700812258443 0.5185143927340424 1.0000 C C30 1.0 0.1561743051670756 0.9320140824944284 0.5224310913065613 1.0000 H H11 1.0 0.14464643906814834 0.9029594653447192 0.4658994510412995 1.0000 H H12 1.0 0.14021966980143272 1.0 0.5351510213404187 1.0000 H H13 1.0 0.14953765280282597 0.8802629506153093 0.5701594379056791 1.0000 C C31 1.0 0.18982724837972342 0.8318590348008151 0.20377110533624504 1.0000 H H14 1.0 0.18411023447903171 0.8132128422208396 0.1415120632790813 1.0000 H H15 1.0 0.17633523912022483 0.9037155572987873 0.21342075275019054 1.0000 H H16 1.0 0.22369861566364702 0.8365531343399725 0.21307936693902488 1.0000 C C32 1.0 0.06098232523667106 0.6548127296171945 0.29895851513463395 1.0000 H H17 1.0 0.04334289384727962 0.7208510279508881 0.31212698714407 1.0000 H H18 1.0 0.0521287970097468 0.6324966720569246 0.2388666320227367 1.0000 H H19 1.0 0.05097584035759483 0.59856402464406 0.34034266516471784 1.0000 S S2 1.0 0.21953685975368334 0.13108184727984842 0.5008834074449132 1.0000 C C33 1.0 0.2675593621469315 0.08359261105118754 0.4539929482755343 1.0000 H H20 1.0 0.29459544349336014 0.09065636792323113 0.4932014275940892 1.0000 H H21 1.0 0.27325468209038667 0.11945084255171107 0.3972895667929993 1.0000 H H22 1.0 0.26109812053931486 0.007141872703294149 0.4432386765657758 1.0000 O O3 1.0 0.061351910118791965 0.19624517803019514 0.4008100917166635 1.0000 C C34 1.0 0.029336398591945777 0.2555180077753278 0.4351189804648679 1.0000 H H23 1.0 0.0 0.21538706406352467 0.42903239801349974 1.0000 H H24 1.0 0.02671469516355933 0.32456418422022454 0.4033260517085265 1.0000 H H25 1.0 0.03536078287084472 0.26897586548350555 0.4981571827164993 1.0000 S S3 1.0 0.29311574546655367 0.21621105274982108 0.6227732836866623 1.0000 C C35 1.0 0.2502757583631049 0.19228136578687513 0.6936436614345282 1.0000 H H26 1.0 0.2244935436494593 0.1536483230613071 0.6653907416409862 1.0000 H H27 1.0 0.23944944321190445 0.25992001099676565 0.719890094336523 1.0000 H H28 1.0 0.26427851406209757 0.14712398521269665 0.7398151349094496 1.0000 S S4 1.0 0.35391867033393587 0.8856344295473931 0.4817911214707255 1.0000 C C36 1.0 0.3850699775350102 0.7764470485873924 0.4643674061407138 1.0000 H H29 1.0 0.38104324878409046 0.7238237399056802 0.5120444903788308 1.0000 H H30 1.0 0.417650485334943 0.8009232471635397 0.46368691634541 1.0000 H H31 1.0 0.3776708219342125 0.7437708080464696 0.40704728213308333 1.0000 N N3 1.0 0.16160013824511357 0.28576410125710533 0.34596518311291136 1.0000 C C37 1.0 0.19241074747185324 0.3160237511874694 0.2872235889725834 1.0000 H H32 1.0 0.18705970440659336 0.27590250899234425 0.23230837411084926 1.0000 H H33 1.0 0.22400917144799948 0.2998954249895849 0.3085148377565654 1.0000 H H34 1.0 0.19002108172960613 0.3936112177442069 0.2755022012667538 1.0000 C C38 1.0 0.5498867472237214 0.2590927860801931 0.6126069699991961 1.0000 C C39 1.0 0.5143236423183885 0.21074608018777607 0.5869126637170435 1.0000 C C40 1.0 0.4800230948733027 0.27598150719337244 0.5982765702105939 1.0000 C C41 1.0 0.4965987460499729 0.3603692344754591 0.628994446871292 1.0000 O O4 1.0 0.5389804330630052 0.3535207092617207 0.6389539124256046 1.0000 C C42 1.0 0.46387297837232555 0.4279040070525242 0.6380519708446492 1.0000 C C43 1.0 0.427103777881083 0.3802610492951477 0.6124611007247831 1.0000 O O5 1.0 0.5083657945416954 0.1217553971071406 0.5552672878245413 1.0000 C C44 1.0 0.5441170958016227 0.06249913081589425 0.5372893712640693 1.0000 H H35 1.0 0.5662547818141433 0.10108574696171602 0.49896119647485115 1.0000 H H36 1.0 0.5315375548081234 0.0 0.5057862438024797 1.0000 H H37 1.0 0.5598866240362904 0.03921409986594802 0.5915849983350543 1.0000 O O6 1.0 0.46406788642810826 0.5193673801725274 0.6682034913785413 1.0000 C C45 1.0 0.503017918437867 0.5703079065400868 0.6609252370244701 1.0000 H H38 1.0 0.4982307993000625 0.6404862802395493 0.6889897219798815 1.0000 H H39 1.0 0.5113496409593853 0.580518187987994 0.5982947878134662 1.0000 H H40 1.0 0.5285008848578183 0.5318983963561981 0.6910702122020722 1.0000 N N4 1.0 0.4376532068595914 0.28621849025672724 0.5879887788303076 1.0000 C C46 1.0 0.40967111670444056 0.2101549127853085 0.5593753853923827 1.0000 H H41 1.0 0.39478891757603335 0.23099639899364607 0.5034838543545799 1.0000 H H42 1.0 0.38511883798439056 0.19473285526963824 0.6027924699757407 1.0000 H H43 1.0 0.4286028676337906 0.14554174158046834 0.5499575498107195 1.0000 C C47 1.0 0.7866719559993584 0.3413332159380671 0.5309872684486978 1.0000 C C48 1.0 0.771535988599351 0.2508204653613753 0.5074545929201648 1.0000 C C49 1.0 0.7296029402406649 0.22088645962695486 0.5271506760637237 1.0000 C C50 1.0 0.7052084488269457 0.2743136003134808 0.5798731120114374 1.0000 C C51 1.0 0.721213303788579 0.36434265237721264 0.6084755432066423 1.0000 C C52 1.0 0.7611575668901172 0.39855797378151653 0.5835638343362535 1.0000 N N5 1.0 0.7760403294524443 0.4829022613218227 0.6128580103070819 1.0000 C C53 1.0 0.7531302492358878 0.5344485381613641 0.6626126727193713 1.0000 C C54 1.0 0.7106925769339882 0.5047493774226651 0.6809838921025243 1.0000 N N6 1.0 0.6967316551044512 0.420252563364201 0.6557201816084183 1.0000 C C55 1.0 0.6797389567754414 0.5651251448599538 0.7250723243927383 1.0000 C C56 1.0 0.676188579548056 0.6647772516067684 0.7118034736377952 1.0000 C C57 1.0 0.6455393538338514 0.7201195682684302 0.7498426381452333 1.0000 C C58 1.0 0.6189795929875844 0.6716914681754109 0.8022207788112444 1.0000 C C59 1.0 0.6208524560263458 0.572809280869205 0.8177195225993175 1.0000 C C60 1.0 0.6516457464977464 0.5203396857449301 0.7774556767737762 1.0000 F F2 1.0 0.5890109432678251 0.7244911521427039 0.8404632909999329 1.0000 C C61 1.0 0.7744031642756043 0.6205540834241894 0.6976735325428476 1.0000 C C62 1.0 0.8000167846007105 0.6771156911933903 0.6487674603405238 1.0000 C C63 1.0 0.8216767078661165 0.7561043347603783 0.6806031244826776 1.0000 C C64 1.0 0.8179651121436005 0.7774953998863137 0.7613150221106456 1.0000 C C65 1.0 0.7927992949376955 0.7200916499243148 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