data_image0 _chemical_formula_structural C6NC2NC12FC4SC2SH3C4SC2OH4SCH3SCH3CH3OCH3SCH3CH3OCH3CH3C12F2OC8H2SC2H4CH3CH3CH3OCH3C6NC2NC12FC4SC2SH3C4SC2OH4SCH3SCH3CH3OCH3SCH3CH3OCH3CH3C12F2OC8H2SC2H4CH3CH3CH3OCH5 _chemical_formula_sum "C132 N4 F6 S14 H100 O10" _cell_length_a 49.6922806775 _cell_length_b 15.5737947006 _cell_length_c 14.751804936900001 _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 0.7983004820618298 0.3979748194613876 0.6513380546719152 1.0000 C C2 1.0 0.8134807162333226 0.3445562032735199 0.7072342123846186 1.0000 C C3 1.0 0.8418216409040968 0.3466617259627805 0.7058956518501983 1.0000 C C4 1.0 0.8563526156199937 0.4011109745372034 0.6499863815454543 1.0000 C C5 1.0 0.8413148490934445 0.457725059521002 0.59240227761827 1.0000 C C6 1.0 0.8126059868466379 0.4544872934807152 0.592896494775505 1.0000 N N1 1.0 0.798577824423905 0.5048258288390757 0.5348652486017811 1.0000 C C7 1.0 0.8112672259406583 0.5586902039080293 0.4810608042307322 1.0000 C C8 1.0 0.8400744595106031 0.5678194356934285 0.48727884212456 1.0000 N N2 1.0 0.8539895663214099 0.5158520880200437 0.5398002112935599 1.0000 C C9 1.0 0.8558690755133131 0.6351735885679098 0.4396427175278859 1.0000 C C10 1.0 0.8477393634817436 0.7207375031447896 0.438944051483691 1.0000 C C11 1.0 0.8631463411926028 0.7851019606819999 0.3986178413050326 1.0000 C C12 1.0 0.8872914299396216 0.7625009688834861 0.3545422380225074 1.0000 C C13 1.0 0.896010065192283 0.6763050715953136 0.3565510040092293 1.0000 C C14 1.0 0.8803865382880021 0.6141386748106752 0.3992780998253738 1.0000 C C15 1.0 0.7941185284914416 0.6051922459165899 0.41481316095723275 1.0000 C C16 1.0 0.7682660743761351 0.6313504858659263 0.44035461948462423 1.0000 C C17 1.0 0.7509003941389887 0.6724367459329958 0.38066557777302495 1.0000 C C18 1.0 0.759338781672887 0.6873007611232745 0.2909855235722806 1.0000 C C19 1.0 0.7848121814291827 0.6581882673145221 0.26551375100565106 1.0000 C C20 1.0 0.8022450687024014 0.619073364876741 0.32550961462272965 1.0000 F F1 1.0 0.7929483477831465 0.6669760401618634 0.17793923227211625 1.0000 C C21 1.0 0.8857529031834 0.398877987402818 0.6513751365071441 1.0000 C C22 1.0 0.9040953648529589 0.4617044259754482 0.6303100829608693 1.0000 C C23 1.0 0.9309459735331949 0.4344918802056191 0.6439420032282653 1.0000 C C24 1.0 0.9336885820116522 0.3508835504226513 0.674835354255436 1.0000 S S1 1.0 0.9022183368733953 0.3029095919068623 0.6877879485933701 1.0000 C C25 1.0 0.9607264817655339 0.3239448074595226 0.6874551094444658 1.0000 C C26 1.0 0.9783293145672102 0.38795841179717266 0.66610859891596 1.0000 S S2 1.0 0.9625104689178914 0.4824333903997425 0.6298483729579826 1.0000 H H1 1.0 0.9668701050977235 0.2612230512800625 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