data_roy_on_4_opt _audit_creation_date 2021-07-14 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P21/C' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y+1/2,z+1/2 _cell_length_a 3.4969 _cell_length_b 17.2991 _cell_length_c 15.7788 _cell_angle_alpha 90.0000 _cell_angle_beta 88.0370 _cell_angle_gamma 90.0000 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 H1 H 0.65333 0.69370 0.24288 0.00000 Uiso 1.00 H5 H 1.14059 0.52431 0.31884 0.00000 Uiso 1.00 H9 H 1.27631 0.40908 0.23127 0.00000 Uiso 1.00 H13 H 1.06065 0.40315 0.08379 0.00000 Uiso 1.00 H17 H 0.72391 0.51584 0.02525 0.00000 Uiso 1.00 H21 H 0.97408 0.56970 0.61384 0.00000 Uiso 1.00 H25 H 0.94752 0.66781 0.64598 0.00000 Uiso 1.00 H29 H 0.52585 0.61535 0.62974 0.00000 Uiso 1.00 H33 H 1.12040 0.75891 0.52220 0.00000 Uiso 1.00 C1 C 0.84257 0.58454 0.22352 0.00000 Uiso 1.00 C5 C 1.03740 0.52065 0.25523 0.00000 Uiso 1.00 C9 C 1.11494 0.45675 0.20631 0.00000 Uiso 1.00 C13 C 0.99916 0.45334 0.12259 0.00000 Uiso 1.00 C17 C 0.81411 0.51532 0.08967 0.00000 Uiso 1.00 C21 C 0.74017 0.58137 0.13806 0.00000 Uiso 1.00 C25 C 0.83269 0.65305 0.35831 0.00000 Uiso 1.00 C29 C 0.99252 0.71727 0.39412 0.00000 Uiso 1.00 C33 C 0.99264 0.71486 0.48407 0.00000 Uiso 1.00 C37 C 0.84231 0.64877 0.51670 0.00000 Uiso 1.00 C41 C 0.81944 0.62395 0.60621 0.00000 Uiso 1.00 C45 C 1.16694 0.77193 0.33960 0.00000 Uiso 1.00 N1 N 0.76203 0.64683 0.27346 0.00000 Uiso 1.00 N5 N 1.32163 0.81039 0.28888 0.00000 Uiso 1.00 N9 N 0.55671 0.64305 0.09758 0.00000 Uiso 1.00 O1 O 0.46866 0.63568 0.02158 0.00000 Uiso 1.00 O5 O 0.48179 0.70468 0.13798 0.00000 Uiso 1.00 S1 S 0.68812 0.58690 0.43648 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 H1 N1 1.023 . S H5 C5 1.080 . S H9 C9 1.081 . S H13 C13 1.080 . S H17 C17 1.075 . S H21 C41 1.092 . S H25 C41 1.091 . S H29 C41 1.090 . S H33 C33 1.077 . S C1 C5 1.400 . D C1 C21 1.408 . S C1 N1 1.359 . S C5 C9 1.370 . S C9 C13 1.396 . D C13 C17 1.364 . S C17 C21 1.393 . D C21 N9 1.409 . S C25 C29 1.374 . D C25 N1 1.374 . S C25 S1 1.745 . S C29 C33 1.420 . S C29 C45 1.404 . S C33 C37 1.353 . D C37 C41 1.476 . S C37 S1 1.756 . S C45 N5 1.160 . T N9 O1 1.255 . D N9 O5 1.265 . S