data_image0 _chemical_formula_structural C5N2CFHNCH3C6HOC2F2C2FNCH5 _chemical_formula_sum "C18 N4 F4 H10 O1" _cell_length_a 13.050639195399999 _cell_length_b 7.4872843734000005 _cell_length_c 2.6886237835000006 _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 0.3010963032282008 0.36673986390249586 0.4242687523261656 1.0000 C C2 1.0 0.2593601085985932 0.19744957235124638 0.4734656368853773 1.0000 C C3 1.0 0.15252728622684053 0.17083389559025985 0.48979215101851376 1.0000 C C4 1.0 0.08134976832967761 0.3042510617324859 0.45877885837723054 1.0000 C C5 1.0 0.12208427164713796 0.4773154827265 0.4032097826229767 1.0000 N N1 1.0 0.07331963363428746 0.6345232233436088 0.34483145975637036 1.0000 N N2 1.0 0.2440430054355191 0.6857190936463061 0.3102362870249451 1.0000 C C6 1.0 0.22956334706241752 0.5095981932722247 0.3846875963633683 1.0000 F F1 1.0 0.12018942900918383 0.0 0.5416204433795228 1.0000 H H1 1.0 0.3085257526634572 0.08180728995362781 0.502478057395344 1.0000 N N3 1.0 0.1497544390154369 0.7495051908054725 0.2911919110084 1.0000 C C7 1.0 0.13055630165613336 0.9397604254751734 0.23776509458970194 1.0000 H H2 1.0 0.1982107479771389 1.0 0.07300510562488693 1.0000 H H3 1.0 0.1158604717869266 0.9988799144814381 0.6015458866820667 1.0000 H H4 1.0 0.06399963704416858 0.9580440605787557 0.0 1.0000 C C8 1.0 0.7476241603582967 0.2511641145594744 0.24976829823539343 1.0000 C C9 1.0 0.7611336817817489 0.4338411833187711 0.3967151939761155 1.0000 C C10 1.0 0.6764797504640085 0.5404852145828608 0.4964160826036224 1.0000 C C11 1.0 0.579552216389979 0.4664262887231771 0.4502806310907573 1.0000 C C12 1.0 0.5694672787919499 0.2856570837483452 0.3019642457908801 1.0000 C C13 1.0 0.6503286019807759 0.17440506519816118 0.1973124098862977 1.0000 H H5 1.0 0.6397067615923864 0.03718395973967461 0.08413595289465307 1.0000 O O1 1.0 0.4679389913907451 0.2404963168217842 0.27800775355299906 1.0000 C C14 1.0 0.4111582406163929 0.39020481063594276 0.4074198401882878 1.0000 C C15 1.0 0.47653052720912253 0.5269383250376544 0.5153321456512363 1.0000 F F2 1.0 0.4513365702559725 0.6891700167729601 0.675769340229077 1.0000 F F3 1.0 0.6879905782135758 0.7130047261415535 0.6348985406124227 1.0000 C C16 1.0 0.9175627568357564 0.3171742507920275 0.2818099685608171 1.0000 C C17 1.0 0.8487556201848164 0.18506494205332014 0.1839176227758756 1.0000 F F4 1.0 0.871810755484707 0.017957506900321524 0.03939136339935608 1.0000 N N4 1.0 0.8647802983303676 0.4712494456381589 0.4063821341629516 1.0000 C C18 1.0 0.9129575341182988 0.6329651847119464 0.5938159225913133 1.0000 H H6 1.0 0.9110314368886043 0.6385896773450312 1.0 1.0000 H H7 1.0 0.8744651722440187 0.7503875034398729 0.4461756966377738 1.0000 H H8 1.0 0.9924715365179486 0.6346697002697285 0.47137676222226277 1.0000 H H9 1.0 0.0 0.2778381568209824 0.4716445766723242 1.0000 H H10 1.0 1.0 0.314612373234906 0.26881622037842107 1.0000