data_image0 _chemical_formula_structural C6NC2NC6HC6HC6SFC4SC2FH5CH3SCH3CH3SCH3CH3CH3OCH3NCH3NCH3C10SHC6SFSC2H2SCH3CH3SCH3CH3NCH3C6NC2NC6HC6HC6SFC4SC2FH5CH3SCH3CH3SCH3CH3CH3OCH3NCH3NCH3C10SHC6SFSC2H2SCH3CH3SCH3CH3NCH5 _chemical_formula_sum "C128 N10 H106 S18 F6 O2" _cell_length_a 47.6846851723 _cell_length_b 16.4163491724 _cell_length_c 11.699369477200001 _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 0.8082205946509575 0.5514663904822683 0.5337381922050782 1.0000 C C2 1.0 0.821584963768575 0.6035089940068313 0.6099798289905742 1.0000 C C3 1.0 0.8497240500507144 0.5885956503620939 0.6480312686658125 1.0000 C C4 1.0 0.8648128184089453 0.5240962121264487 0.6015461867423926 1.0000 C C5 1.0 0.8520289660987675 0.4730543038616832 0.5177579630855219 1.0000 C C6 1.0 0.8235046149913784 0.48432153655498966 0.4881411331294065 1.0000 N N1 1.0 0.8106234187271991 0.4299141760986439 0.41888223903437827 1.0000 C C7 1.0 0.8252951043443332 0.37104942775224137 0.37167782197786414 1.0000 C C8 1.0 0.8554755116994391 0.3688220209752537 0.3858461222288339 1.0000 N N2 1.0 0.867477408894148 0.4163929613651522 0.46222953385127574 1.0000 C C9 1.0 0.874611374004137 0.3180721815224784 0.3154967311095974 1.0000 C C10 1.0 0.869555370146109 0.3035665569345003 0.1999360089155694 1.0000 C C11 1.0 0.888997487789334 0.26020286065683834 0.13541896056770855 1.0000 C C12 1.0 0.91356725002781 0.2295465233728998 0.18259247701024472 1.0000 C C13 1.0 0.9185933376581259 0.2448848696370825 0.2992581073555361 1.0000 C C14 1.0 0.8995044249954758 0.2888708495657997 0.36432850706242675 1.0000 H H1 1.0 0.8849410383422825 0.2499609086896691 0.04538723256281709 1.0000 C C15 1.0 0.8088913983646534 0.3081145845450195 0.3094002627111081 1.0000 C C16 1.0 0.7861242382087832 0.3318572132505113 0.2422037207323219 1.0000 C C17 1.0 0.7695957739701678 0.2742530198778535 0.18633309592011726 1.0000 C C18 1.0 0.7759102092550401 0.19193601503051816 0.20097195430763684 1.0000 C C19 1.0 0.7982987281902593 0.16634754466548468 0.2690383975507462 1.0000 C C20 1.0 0.8147467753686353 0.2252026883307036 0.32237468146041054 1.0000 H H2 1.0 0.7629807585252669 0.14650936871784256 0.15888477807479903 1.0000 C C21 1.0 0.8942099264685848 0.509051382596675 0.633319093583605 1.0000 C C22 1.0 0.9173268996753271 0.5576959857306404 0.614220786035028 1.0000 C C23 1.0 0.9413201950838205 0.5172385431089505 0.6538272210914665 1.0000 C C24 1.0 0.9322312965090689 0.44307120494420077 0.6986599766875854 1.0000 C C25 1.0 0.9544644874752926 0.3945029009731519 0.7453752917278624 1.0000 C C26 1.0 0.9796369387992929 0.4334547408240653 0.7345763745771378 1.0000 S S1 1.0 0.9774433674351946 0.5296627486407692 0.6680725339969862 1.0000 F F1 1.0 0.9166401508191342 0.6314248581059256 0.5642065977798129 1.0000 C C27 1.0 0.7787566822223996 0.5631694788597381 0.498265898744412 1.0000 C C28 1.0 0.7551525346154058 0.539087060299546 0.5544206398678826 1.0000 C C29 1.0 0.7304861404796369 0.5605489061703897 0.4931217095881256 1.0000 C C30 1.0 0.7354775958397798 0.6011847449427244 0.3904588384786429 1.0000 S S2 1.0 0.7713582939867374 0.6128775675054123 0.36659949725995644 1.0000 C C31 1.0 0.7090462733083238 0.6195511410295544 0.34411296300589317 1.0000 C C32 1.0 0.688502532898582 0.5903809848169236 0.4166202073281761 1.0000 F F2 1.0 0.704122536296081 0.6578484896481502 0.24465514759390555 1.0000 H H3 1.0 0.7557003069663318 0.5078573923011376 0.6356840641193182 1.0000 H H4 1.0 0.8507960389443245 0.3266354244410894 0.1594669087112639 1.0000 H H5 1.0 0.9036641937028348 0.30272281761374514 0.45285936254301506 1.0000 H H6 1.0 0.7813128923212933 0.3960987613209596 0.23469459407629073 1.0000 H H7 1.0 0.8321454781408608 0.20618111049261792 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