data_image0 _chemical_formula_structural C6NC2NC12F2C6SFC4SC2H4OCH3SCH3SCH3CH3OCH3OCH3SCH3OCH3OCH3NCH3NCH3C10O2C6FSC2H3SCH3CH3OCH3OCH3NCH3C6NC2NC12F2C6SFC4SC2H4OCH3SCH3SCH3CH3OCH3OCH3SCH3OCH3OCH3NCH3NCH3C10O2C6FSC2H3SCH3CH3OCH3OCH3NCH5 _chemical_formula_sum "C132 N10 F8 S14 H112 O18" _cell_length_a 47.600958145 _cell_length_b 16.5462609832 _cell_length_c 15.187141656 _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 0.8047922984261181 0.35050439387414917 0.4937779668458766 1.0000 C C2 1.0 0.8238999279580572 0.28785957946849994 0.5026421868452216 1.0000 C C3 1.0 0.8536444379422271 0.2993031744409382 0.4914634705834339 1.0000 C C4 1.0 0.8640523789649863 0.37304793263971875 0.4626453630610686 1.0000 C C5 1.0 0.8447634961466383 0.43899692923828215 0.45365176855238515 1.0000 C C6 1.0 0.815583198292783 0.4281171854289237 0.4691960123572577 1.0000 N N1 1.0 0.7977366583846524 0.490605894995986 0.4582708326784043 1.0000 C C7 1.0 0.8074993488915201 0.5621319813608535 0.4351353391827479 1.0000 C C8 1.0 0.8372229660882596 0.5745157144415807 0.425203097236456 1.0000 N N2 1.0 0.8546174336172072 0.5128381700564061 0.43182084388533204 1.0000 C C9 1.0 0.8505744833216738 0.6545634793079032 0.4098692957565708 1.0000 C C10 1.0 0.8431675451162287 0.7223019104276592 0.4593439731197829 1.0000 C C11 1.0 0.8567460527679258 0.7960693779503397 0.4474643848479028 1.0000 C C12 1.0 0.8778630952198451 0.8027661413769837 0.383079367769084 1.0000 C C13 1.0 0.8862733201880173 0.7345956289726849 0.3346924808719253 1.0000 C C14 1.0 0.872416767393622 0.6616360363900633 0.34919839962807014 1.0000 C C15 1.0 0.7859302305667906 0.625309543920841 0.41841887689178736 1.0000 C C16 1.0 0.7622886423182522 0.6290481526713503 0.4728386901140787 1.0000 C C17 1.0 0.7419490310849918 0.6866761946361272 0.45719010033444046 1.0000 C C18 1.0 0.7433835243590977 0.7413444687566929 0.38719273349088984 1.0000 C C19 1.0 0.7670134650794853 0.7348050848372768 0.3331728361341097 1.0000 C C20 1.0 0.7880625809197144 0.6789617589016973 0.3476547993489 1.0000 F F1 1.0 0.7692471407604687 0.7856908349928485 0.26419501000801093 1.0000 F F2 1.0 0.7196014904060919 0.691347446170143 0.5119489331508478 1.0000 C C21 1.0 0.8935917294380756 0.38703828670430396 0.43849383244338386 1.0000 C C22 1.0 0.9132889265080149 0.43522799395656997 0.4801227238055861 1.0000 C C23 1.0 0.9383437972580331 0.43057574213495553 0.42997348155504683 1.0000 C C24 1.0 0.9329045045633082 0.3798286737457557 0.3588137796849427 1.0000 C C25 1.0 0.956666174976634 0.36990053088213276 0.3032794707014748 1.0000 C C26 1.0 0.9796675548535853 0.411116450611214 0.33076886585273846 1.0000 S S1 1.0 0.9731867579805414 0.4649484914151381 0.4288169731548595 1.0000 F F3 1.0 0.9562086144159064 0.3235718986262822 0.22996465589166426 1.0000 C C27 1.0 0.7749847186400579 0.3410525852051822 0.5174565962710475 1.0000 C C28 1.0 0.7506866137536652 0.35532757589581737 0.47087433651313537 1.0000 C C29 1.0 0.7262121042122566 0.34589676047725015 0.5244890014871934 1.0000 C C30 1.0 0.7317482542220369 0.3243830676700697 0.610957129035157 1.0000 S S2 1.0 0.7676867542935883 0.31459492634530506 0.629664982272817 1.0000 C C31 1.0 0.7059206774565652 0.3144644630278105 0.6556107035497581 1.0000 C C32 1.0 0.6850699421252164 0.3300933346842267 0.5930219268641553 1.0000 H H1 1.0 0.8268822153201639 0.7183889357885104 0.5088136121550639 1.0000 H H2 1.0 0.8791265833773061 0.6082969094721392 0.31362536872883173 1.0000 H H3 1.0 0.7598333933998589 0.5875725118485208 0.527280495980382 1.0000 H H4 1.0 0.8057350163891328 0.6777392951124136 0.3030390366762507 1.0000 O O1 1.0 0.72441662360576 0.801358218425469 0.37307437039421787 1.0000 C C33 1.0 0.6961603751201131 0.7771454217031897 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