data_image0 _chemical_formula_structural C5N2CHCH3NCH3C12FC4SOC2H2CH3CH3SCH3CH3SCH3NCH3NCH5 _chemical_formula_sum "C33 N5 H32 F1 S3 O1" _cell_length_a 12.9163475171 _cell_length_b 14.5582755159 _cell_length_c 12.759977926000001 _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 0.29961763003639685 0.5781040193262001 0.4677978304051182 1.0000 C C2 1.0 0.22900008603702396 0.5809140303096659 0.38564888629416266 1.0000 C C3 1.0 0.12166199058360586 0.5972881455982283 0.4057568230467172 1.0000 C C4 1.0 0.08161646948600286 0.6109376570519008 0.503963813636146 1.0000 C C5 1.0 0.15203393124876988 0.6081006106960403 0.5880588939037636 1.0000 N N1 1.0 0.13727859103763948 0.6202542394350181 0.6918014787481067 1.0000 N N2 1.0 0.30792858675677637 0.5947742326172553 0.6635897795126013 1.0000 C C6 1.0 0.2589683110083283 0.5919749000482646 0.5702513166009062 1.0000 H H1 1.0 0.06992297132020628 0.5985045432258634 0.3389132118158494 1.0000 C C7 1.0 0.26168745758235024 0.5677209522359455 0.2732616205546248 1.0000 H H2 1.0 0.1989248419259691 0.5377773286162458 0.2273588479403769 1.0000 H H3 1.0 0.2823700692995038 0.6333582470554018 0.2372969412533449 1.0000 H H4 1.0 0.3293235322732351 0.5233120402055407 0.26696458027242514 1.0000 N N3 1.0 0.23176533188943804 0.6117730242206784 0.7305754773293954 1.0000 C C8 1.0 0.25078019272179386 0.6163498661019319 0.8426742320369119 1.0000 H H5 1.0 0.24916908569850793 0.5474895986131678 0.876357280823716 1.0000 H H6 1.0 0.19033161190850048 0.6581070108294144 0.8777899813899726 1.0000 H H7 1.0 0.3264824188662586 0.647023388286087 0.8552654749710106 1.0000 C C9 1.0 0.7552655366530638 0.487543897032863 0.4554387483350259 1.0000 C C10 1.0 0.7594152861104115 0.5658506708986909 0.3901788901417571 1.0000 C C11 1.0 0.6759566089671359 0.621030168677988 0.3633654161307364 1.0000 C C12 1.0 0.580541310596726 0.5904829461299397 0.4053250725270886 1.0000 C C13 1.0 0.5738948671585677 0.5108832126220552 0.4719571063151384 1.0000 C C14 1.0 0.6610838151803726 0.45790341505210114 0.4985993475534481 1.0000 C C15 1.0 0.6572559623733353 0.37862952362591235 0.5708373668858964 1.0000 C C16 1.0 0.6583302433789857 0.37860224785416546 0.6792255569533655 1.0000 C C17 1.0 0.6537138400404211 0.28616491709131187 0.7131092228897324 1.0000 C C18 1.0 0.6505599128836868 0.23122353491136682 0.6242734596012811 1.0000 C C19 1.0 0.4114483296817644 0.5667037932816569 0.4518920837198947 1.0000 C C20 1.0 0.47675532888438354 0.6212834234605323 0.3950005472760251 1.0000 F F1 1.0 0.44460201459408755 0.6948337780908284 0.33984944262825983 1.0000 C C21 1.0 0.687045251643433 0.7043613591871272 0.30002918892980535 1.0000 C C22 1.0 0.6440806480613983 0.7888902598907849 0.316601351697354 1.0000 C C23 1.0 0.6699618730483717 0.8565416101227777 0.24006482307922453 1.0000 C C24 1.0 0.7338144969118997 0.8227453734625606 0.1634505205334475 1.0000 S S1 1.0 0.7634676872037318 0.7071804173204327 0.18602213958877029 1.0000 O O1 1.0 0.8597433955457134 0.5823267036566938 0.36039472831921887 1.0000 C C25 1.0 0.9181906882575697 0.5149572111554134 0.4063589130694864 1.0000 C C26 1.0 0.8616082959649777 0.4558504775824566 0.4645852718068409 1.0000 H H8 1.0 0.6616347714077874 0.4394557779396779 0.7270777360120646 1.0000 H H9 1.0 0.5948356220849828 0.8033804901017466 0.38306641773574496 1.0000 C C27 1.0 0.6284476801784363 0.9529537160186339 0.24485776032054868 1.0000 H H10 1.0 0.6725940767077258 0.9999999999999999 0.19564704979725528 1.0000 H H11 1.0 0.5477931735215963 0.9557750504242879 0.21881047390457686 1.0000 H H12 1.0 0.6306682170571498 0.9793198585044509 0.32496846698698595 1.0000 C C28 1.0 0.9035696331450482 0.37619551517063204 0.5252640399904717 1.0000 H H13 1.0 0.8839524255122753 0.3810787668663674 0.6082647041014952 1.0000 H H14 1.0 0.8726620578903966 0.31083222963171475 0.49717297313449915 1.0000 H H15 1.0 0.9877184672222556 0.3733656635130642 0.5182947450343419 1.0000 S S2 1.0 0.6403293464000074 0.11086935890430002 0.615648358050302 1.0000 C C29 1.0 0.7774066878663914 0.07485998438549445 0.6178866240383495 1.0000 H H16 1.0 0.8143408548411052 0.09898071626864098 0.6893737761078945 1.0000 H H17 1.0 0.8186260771709258 0.10017938490085229 0.5493253128453727 1.0000 H H18 1.0 0.7770960332254656 6.100849092532217e-17 0.6168795954859083 1.0000 C C30 1.0 0.7762859186566102 0.8699299276667841 0.06841319096024903 1.0000 H H19 1.0 0.7263410207397695 0.8602548416274953 3.480328981958323e-17 1.0000 H H20 1.0 0.7833393636323966 0.9436875439261585 0.08176309274596469 1.0000 H H21 1.0 0.852978405204263 0.8440483208934761 0.047949421907173946 1.0000 S S3 1.0 0.6507932185528019 0.2420082195897494 0.8428891404807904 1.0000 C C31 1.0 0.6816260259213525 0.3452088080769718 0.9184185193236987 1.0000 H H22 1.0 0.7567320335226257 0.37308077008626583 0.8961748845975236 1.0000 H H23 1.0 0.6843934825690369 0.3233748674874534 1.0 1.0000 H H24 1.0 0.6218438783925928 0.3974231772424537 0.9097726020940767 1.0000 N N4 1.0 0.4709793982971001 0.49828113334421575 0.4989343128899705 1.0000 C C32 1.0 0.4270383990054188 0.42133896222809564 0.5567815377112589 1.0000 H H25 1.0 0.4401868083738693 0.4281897079493917 0.6407143647671543 1.0000 H H26 1.0 0.4602732761277388 0.35677225089107023 0.530118391961864 1.0000 H H27 1.0 0.34414171891977796 0.41975479122687975 0.5422527671306882 1.0000 N N5 1.0 0.6523652890605919 0.28901659112747496 0.5373564174847618 1.0000 C C33 1.0 0.6500553012671775 0.25872128136236544 0.4288042046884024 1.0000 H H28 1.0 0.6389293857938019 0.3184312162822406 0.37889388534511165 1.0000 H H29 1.0 0.586944823887964 0.21024432464251108 0.41675653753791614 1.0000 H H30 1.0 0.722516238289886 0.2251568825593392 0.4069270607608103 1.0000 H H31 1.0 6.876389927758312e-17 0.623273841320694 0.5168148206403097 1.0000 H H32 1.0 1.0 0.5184088451449692 0.39037886745479 1.0000