data_BCU-4\(2) _audit_creation_date 2021-05-11 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'IMMA' _symmetry_Int_Tables_number 74 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y+1/2,z -x,y+1/2,-z x,-y,-z -x,-y,-z x,y+1/2,-z x,-y+1/2,z -x,y,z x+1/2,y+1/2,z+1/2 -x+1/2,-y,z+1/2 -x+1/2,y,-z+1/2 x+1/2,-y+1/2,-z+1/2 -x+1/2,-y+1/2,-z+1/2 x+1/2,y,-z+1/2 x+1/2,-y,z+1/2 -x+1/2,y+1/2,z+1/2 _cell_length_a 30.6064 _cell_length_b 28.5330 _cell_length_c 10.0378 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _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 C1 C 0.35880 0.20790 1.06493 0.00000 Uiso 1.00 C2 C 0.45148 0.22454 0.68101 0.00000 Uiso 1.00 C3 C 0.33314 0.20795 1.18331 0.00000 Uiso 1.00 H4 H 0.32339 0.17474 1.22624 0.00000 Uiso 1.00 C5 C 0.53936 0.39193 0.18182 0.00000 Uiso 1.00 C6 C 0.52287 0.30159 0.57613 0.00000 Uiso 1.00 C7 C 0.53933 0.41778 0.06146 0.00000 Uiso 1.00 H8 H 0.57021 0.42766 0.01701 0.00000 Uiso 1.00 C9 C 0.26242 0.20799 1.68528 0.00000 Uiso 1.00 C10 C 0.53935 0.48680 -0.44013 0.00000 Uiso 1.00 S11 S 0.58232 0.19831 0.79798 0.00000 Uiso 1.00 S12 S 0.54808 0.33329 0.45218 0.00000 Uiso 1.00 H13 H 0.36797 0.17439 1.02306 0.00000 Uiso 1.00 H14 H 0.57060 0.38263 0.22464 0.00000 Uiso 1.00 H15 H 0.27182 0.17475 1.64195 0.00000 Uiso 1.00 H16 H 0.57027 0.47693 -0.39587 0.00000 Uiso 1.00 C17 C 0.28969 0.25000 1.36910 0.00000 Uiso 1.00 C18 C 0.40081 0.25000 0.87423 0.00000 Uiso 1.00 C19 C 0.31982 0.25000 1.24542 0.00000 Uiso 1.00 C20 C 0.30348 0.25000 1.49716 0.00000 Uiso 1.00 C21 C 0.34930 0.25000 1.51086 0.00000 Uiso 1.00 C22 C 0.27427 0.25000 1.62078 0.00000 Uiso 1.00 N23 N 0.38668 0.25000 0.50841 0.00000 Uiso 1.00 H24 H 0.24487 0.25000 0.14359 0.00000 Uiso 1.00 C25 C 0.50000 0.46160 -0.12690 0.00000 Uiso 1.00 C26 C 0.50000 0.37852 0.24562 0.00000 Uiso 1.00 C27 C 0.50000 0.43135 -0.00039 0.00000 Uiso 1.00 C28 C 0.50000 0.44425 -0.25094 0.00000 Uiso 1.00 C29 C 0.50000 0.39515 -0.24815 0.00000 Uiso 1.00 C30 C 0.50000 0.47319 -0.37797 0.00000 Uiso 1.00 C31 C 0.50000 0.64969 0.62467 0.00000 Uiso 1.00 H32 H 0.50000 0.49834 0.87954 0.00000 Uiso 1.00 N33 N 0.50000 0.64359 0.21901 0.00000 Uiso 1.00 C34 C 0.37231 0.75000 -0.00171 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 C1 C3 1.424 . A C1 H13 1.081 . S C1 C34 1.420 4_566 A C2 C6 1.510 2_655 S C2 C2 1.453 7 S C2 S11 1.735 8_655 A C3 H4 1.083 . S C3 C19 1.412 . A C5 C7 1.416 . A C5 C26 1.417 . A C5 H14 1.081 . S C6 S12 1.721 . A C6 C2 1.510 2_655 S C6 C6 1.400 8_655 A C7 H8 1.083 . S C7 C27 1.409 . A C9 C22 1.410 . A C9 H15 1.082 . S C9 C9 1.505 11_558 S C10 C30 1.411 . A C10 H16 1.083 . S C10 C10 1.418 4_564 A S11 C2 1.735 8_655 A S11 C18 1.740 2_655 A S12 C31 1.731 4_566 A C17 C19 1.546 . S C17 C20 1.353 . D C17 H24 1.065 11_556 S C18 S11 1.740 2_655 A C18 S11 1.740 8_655 A C18 C34 1.549 4_566 S C19 C3 1.412 7 A C20 C21 1.409 . S C20 C22 1.529 . S C21 N23 1.144 1_556 T C22 C9 1.410 7 A N23 C21 1.144 1_554 T H24 C17 1.065 11_556 S C25 C27 1.535 . S C25 C28 1.340 . D C25 H32 1.050 1_554 S C26 C5 1.417 8_655 A C26 C31 1.531 4_566 S C27 C7 1.409 8_655 A C28 C29 1.401 . S C28 C30 1.519 . S C29 N33 1.143 4_565 T C30 C10 1.411 8_655 A C31 S12 1.731 4_566 A C31 S12 1.731 5_666 A C31 C26 1.531 4_566 S H32 C25 1.050 1_556 S N33 C29 1.143 4_565 T C34 C1 1.420 4_566 A C34 C1 1.420 6_556 A C34 C18 1.549 4_566 S