data_image0 _chemical_formula_structural C6NC2NC6HC6HC6SFC4SC2FH5CH3SCH3CH3SCH3CH3CH3OCH3NCH3NCH3C12FHSC2HC6HSC2H4SCH3CH3OCH3CH3C6NC2NC6HC6HC6SFC4SC2FH5CH3SCH3CH3SCH3CH3CH3OCH3NCH3NCH3C12FHSC2HC6HSC2H4SCH3CH3OCH3CH5 _chemical_formula_sum "C134 N8 H108 S14 F6 O4" _cell_length_a 49.7804479232 _cell_length_b 16.8875416426 _cell_length_c 14.3513417489 _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 0.2016073805961619 0.5868028043289736 0.3736407132532402 1.0000 C C2 1.0 0.18959350050567605 0.6245006987634169 0.2982660565119698 1.0000 C C3 1.0 0.1613811114193683 0.6167828081989775 0.27995356543634314 1.0000 C C4 1.0 0.14514936130441153 0.5766249392828011 0.34316104067952236 1.0000 C C5 1.0 0.15685851326100425 0.5419146124865468 0.42413013941825634 1.0000 C C6 1.0 0.18506827476549112 0.5432946364943758 0.43650117662901805 1.0000 N N1 1.0 0.19632050411594154 0.501172904311308 0.5065295192316901 1.0000 C C7 1.0 0.18088386429330403 0.4653434061282414 0.5677458666137972 1.0000 C C8 1.0 0.15205930189254532 0.4771862989146901 0.5649947956414245 1.0000 N N2 1.0 0.14104336028338135 0.5107711413152729 0.491449121023168 1.0000 C C9 1.0 0.13356160578059748 0.456745563293987 0.6424874449461658 1.0000 C C10 1.0 0.14116983103972552 0.46424102010936474 0.7355432475718933 1.0000 C C11 1.0 0.12262673914099231 0.44919602769560313 0.8059005722922381 1.0000 C C12 1.0 0.09642916918316523 0.4258547903004773 0.7868773275269237 1.0000 C C13 1.0 0.08885131900829381 0.4189602927611614 0.6926710908728753 1.0000 C C14 1.0 0.10708203122486766 0.434647401921664 0.6217612835806058 1.0000 H H1 1.0 0.12873128758275867 0.4559309656461389 0.8779736055247775 1.0000 C C15 1.0 0.19481831389026563 0.4116577837690347 0.6340751876595428 1.0000 C C16 1.0 0.21978055785233483 0.4338495582221399 0.6701484945362104 1.0000 C C17 1.0 0.23403559778276672 0.3835945851798151 0.7290747306607748 1.0000 C C18 1.0 0.22306193137577138 0.3096449063734136 0.7501351356032719 1.0000 C C19 1.0 0.1983436413857262 0.2854687722480003 0.7141920188323584 1.0000 C C20 1.0 0.18434052232027623 0.3373066326202706 0.6563333570341578 1.0000 H H2 1.0 0.23415255216833156 0.2696077890469687 0.7951021735284516 1.0000 C C21 1.0 0.11588257861801046 0.5719745461194828 0.330328855332524 1.0000 C C22 1.0 0.0974133290660892 0.6329070696197817 0.32965374285387766 1.0000 C C23 1.0 0.07158777171707933 0.6009333295025158 0.31999931491088623 1.0000 C C24 1.0 0.07476297304399102 0.5190349300272996 0.3137769870155279 1.0000 C C25 1.0 0.04991781358684616 0.4772159731213097 0.3016669883449632 1.0000 C C26 1.0 0.028778197169100708 0.5287304551703419 0.2988740766157813 1.0000 S S1 1.0 0.03801551457551349 0.6290429548195914 0.31066283091904834 1.0000 F F1 1.0 0.10349779673233618 0.7101544748317553 0.33832496964070674 1.0000 C C27 1.0 0.23082616620741236 0.5897071246994575 0.3909306850998809 1.0000 C C28 1.0 0.2504558149383269 0.5468809826116354 0.3479385933014056 1.0000 C C29 1.0 0.2762407990365071 0.5641063208731975 0.3850935025934841 1.0000 C C30 1.0 0.27616738560909804 0.6211804674362852 0.4552257475856394 1.0000 S S2 1.0 0.243620711969287 0.6533774377714114 0.479142373285554 1.0000 C C31 1.0 0.3030900867400253 0.6331379928046081 0.48012181360869155 1.0000 C C32 1.0 0.31919195155925356 0.5834257618081049 0.4271631339048754 1.0000 F F2 1.0 0.31200948334298495 0.6809076229125817 0.5481277643257948 1.0000 H H3 1.0 0.24629190096511822 0.5049992059937862 0.2928998686218443 1.0000 H H4 1.0 0.16130116728736413 0.48257721188039654 0.7536524166410445 1.0000 H H5 1.0 0.10113126996299594 0.43158776844785757 0.5495719898527627 1.0000 H H6 1.0 0.22808782674710248 0.4907533117072475 0.6507260652207518 1.0000 H H7 1.0 0.1651972705807539 0.31908492880378647 0.6275718179932778 1.0000 C C33 1.0 0.07647435108806634 0.40903187219833365 0.8628697382911362 1.0000 H H8 1.0 0.06903633278675975 0.3482466749313406 0.8587168591288399 1.0000 H H9 1.0 0.08552188157824692 0.4178600978841799 0.9312621249594581 1.0000 H H10 1.0 0.05890887389410799 0.44751436129909455 0.8570434670990082 1.0000 S S3 1.0 0.21086514272620532 0.6801149966746552 0.2200508075659236 1.0000 C C34 1.0 0.19874923757544208 0.7816564083905165 0.2391093969985782 1.0000 H H11 1.0 0.1781335438982119 0.7895384708314005 0.21584332781549342 1.0000 H H12 1.0 0.21190651269700142 0.819336736632895 0.19770297290268857 1.0000 H H13 1.0 0.20068988776503144 0.7975538089288383 0.31227287405677595 1.0000 C C35 1.0 0.1867469379211325 0.2056275164847125 0.7387162044839876 1.0000 H H14 1.0 0.17356837685410242 0.20984015130780254 0.7995381151786376 1.0000 H H15 1.0 0.174801561748194 0.1816240473310109 0.6815462096880036 1.0000 H H16 1.0 0.202513452658221 0.16300565042906895 0.7552812850778088 1.0000 S S4 1.0 0.048061945165522785 0.3719161101729795 0.2939296324138697 1.0000 C C36 1.0 0.012465796235047401 0.35652997483137644 0.2694800971899668 1.0000 H H17 1.0 0.009971564401465724 0.292812133811484 0.26190260447864344 1.0000 H H18 1.0 0.006704460096761331 0.38564375417861746 0.20478617499477111 1.0000 H H19 1.0 0.0 0.3772555337793462 0.3268715289536993 1.0000 C C37 1.0 0.14926392985783235 0.6508463391127306 0.1924892111228372 1.0000 H H20 1.0 0.1642383510854202 0.6549062319231235 0.13743235939254075 1.0000 H H21 1.0 0.13256155164133368 0.6143716509528994 0.16878412319779523 1.0000 H H22 1.0 0.14117739759277428 0.7101277135121052 0.20460526293474024 1.0000 C C38 1.0 0.26060436134914683 0.40883516691876703 0.7699457111908675 1.0000 H H23 1.0 0.2707620619724942 0.4515001681929887 0.7250688547778172 1.0000 H H24 1.0 0.25782330155809025 0.43690762420906404 0.8379907874761459 1.0000 H H25 1.0 0.273955544938844 0.3582754405553895 0.7799500253178728 1.0000 O O1 1.0 0.06284915774616603 0.3965380486291432 0.6776825951584248 1.0000 C C39 1.0 0.05339491412573727 0.39092006691174075 0.5843542453960995 1.0000 H H26 1.0 0.032411084076406305 0.37352108220938457 0.5894897814518589 1.0000 H H27 1.0 0.06439329554136203 0.3459927984106761 0.5448937398065503 1.0000 H H28 1.0 0.05481829891547069 0.4477341856274997 0.5481726178949776 1.0000 N N3 1.0 0.10165746197397203 0.5013610645934409 0.31972113778502226 1.0000 C C40 1.0 0.11367927025145629 0.4230751713782306 0.3133818308970811 1.0000 H H29 1.0 0.11313362930338958 0.3923937959853212 0.3802730814084544 1.0000 H H30 1.0 0.1345258893598464 0.42909040301761564 0.2918074458941086 1.0000 H H31 1.0 0.10311006251126653 0.38803688407610665 0.2613436416624583 1.0000 N N4 1.0 0.30211373711627376 0.5396997992655598 0.36880650648610513 1.0000 C C41 1.0 0.3099583441214671 0.49637722539521856 0.2854522675145686 1.0000 H H32 1.0 0.3089720036093096 0.5342389163880089 0.2237268842717162 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0.4206600532182172 0.3453855467681913 0.3796239875005127 1.0000 F F3 1.0 0.4223806399319434 0.22484730874158174 0.29738064152971055 1.0000 H H35 1.0 0.41030099892654875 0.15615139544929094 0.4518404944190688 1.0000 S S5 1.0 0.36220302127890036 0.4759433098435604 0.4444016771803822 1.0000 C C54 1.0 0.3479038511850881 0.5724635619380534 0.4352641655808099 1.0000 C C55 1.0 0.3668250683073837 0.6299237866135143 0.44544731739037513 1.0000 H H36 1.0 0.36201858740811305 0.6921978517650178 0.44211797650114 1.0000 C C56 1.0 0.41740527851329756 0.7323872789394226 0.4709534997811649 1.0000 C C57 1.0 0.40425962851413344 0.7732831138582149 0.541465882149703 1.0000 C C58 1.0 0.4043271920343571 0.856058972771495 0.5421994822955435 1.0000 C C59 1.0 0.4174796176194002 0.8977870707986455 0.47206663846042635 1.0000 C C60 1.0 0.4307123841127085 0.8571040587569814 0.40051630689099627 1.0000 C C61 1.0 0.4306268024058791 0.7748264531820542 0.40056976985030873 1.0000 H H37 1.0 0.417672852098022 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