data_roy_amb_r_opt _audit_creation_date 2021-07-14 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P-1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 7.4918 _cell_length_b 7.7902 _cell_length_c 11.9110 _cell_angle_alpha 75.4940 _cell_angle_beta 77.8060 _cell_angle_gamma 63.6170 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy S1 S 0.40469 0.25537 -0.35144 0.00000 Uiso 1.00 O2 O 0.11906 0.61260 -0.00158 0.00000 Uiso 1.00 O3 O 0.15921 0.40732 0.16449 0.00000 Uiso 1.00 N4 N 0.33328 0.48322 -0.18881 0.00000 Uiso 1.00 N5 N 0.21986 0.45346 0.06028 0.00000 Uiso 1.00 N6 N 0.06559 0.97952 -0.34327 0.00000 Uiso 1.00 C7 C 0.13207 0.82149 -0.36145 0.00000 Uiso 1.00 C8 C 0.32286 0.26771 -0.57349 0.00000 Uiso 1.00 C9 C 0.46056 0.34133 -0.11211 0.00000 Uiso 1.00 C10 C 0.40685 0.32328 0.01015 0.00000 Uiso 1.00 C11 C 0.53207 0.17170 0.08717 0.00000 Uiso 1.00 C12 C 0.71287 0.03783 0.04571 0.00000 Uiso 1.00 C13 C 0.77027 0.05737 -0.07459 0.00000 Uiso 1.00 C14 C 0.64781 0.20532 -0.15151 0.00000 Uiso 1.00 C15 C 0.32022 0.47289 -0.29999 0.00000 Uiso 1.00 C16 C 0.21708 0.62903 -0.38142 0.00000 Uiso 1.00 C17 C 0.20511 0.57389 -0.48453 0.00000 Uiso 1.00 C18 C 0.29865 0.37970 -0.48309 0.00000 Uiso 1.00 H19 H 0.21417 0.58688 -0.14909 0.00000 Uiso 1.00 H20 H 0.26020 0.15920 -0.53944 0.00000 Uiso 1.00 H21 H 0.48134 0.16449 0.17954 0.00000 Uiso 1.00 H22 H 0.81041 -0.07997 0.10513 0.00000 Uiso 1.00 H23 H 0.91416 -0.04356 -0.10931 0.00000 Uiso 1.00 H24 H 0.69951 0.21808 -0.24398 0.00000 Uiso 1.00 H25 H 0.12775 0.67921 -0.55629 0.00000 Uiso 1.00 H26 H 0.48137 0.19098 -0.60504 0.00000 Uiso 1.00 H27 H 0.24463 0.36618 -0.64761 0.00000 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type S1 C15 1.747 . S S1 C18 1.763 . S O2 N5 1.263 . D O3 N5 1.249 . S N4 C9 1.375 . S N4 C15 1.373 . S N4 H19 1.022 . S N5 C10 1.426 . S N6 C7 1.163 . T C7 C16 1.406 . S C8 C18 1.484 . S C8 H20 1.095 . S C8 H26 1.096 . S C8 H27 1.091 . S C9 C10 1.415 . D C9 C14 1.400 . S C10 C11 1.397 . S C11 C12 1.373 . D C11 H21 1.081 . S C12 C13 1.396 . S C12 H22 1.084 . S C13 C14 1.377 . D C13 H23 1.083 . S C14 H24 1.083 . S C15 C16 1.381 . D C16 C17 1.430 . S C17 C18 1.353 . D C17 H25 1.084 . S