data_xopenex_DFT _audit_creation_date 2013-02-21 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P21' _symmetry_Int_Tables_number 4 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z _cell_length_a 8.4993 _cell_length_b 6.5117 _cell_length_c 13.1823 _cell_angle_alpha 90.0000 _cell_angle_beta 102.1157 _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 0.62629 0.60395 0.19555 0.03900 Uiso 1.00 C2 C 0.64858 0.70715 0.10694 0.03900 Uiso 1.00 C3 C 0.71538 0.61094 0.03077 0.03900 Uiso 1.00 C4 C 0.75818 0.40297 0.04406 0.03900 Uiso 1.00 C5 C 0.73200 0.29542 0.13093 0.03900 Uiso 1.00 C6 C 0.66685 0.39548 0.20589 0.03900 Uiso 1.00 C7 C 0.56291 0.71489 0.28020 0.03900 Uiso 1.00 C8 C 0.38162 0.67252 0.26816 0.03900 Uiso 1.00 N9 N 0.32031 0.74603 0.36049 0.03900 Uiso 1.00 C10 C 0.13895 0.73071 0.35697 0.03900 Uiso 1.00 C11 C 0.05317 0.89827 0.28406 0.03900 Uiso 1.00 C12 C 0.11998 0.77013 0.46858 0.03900 Uiso 1.00 C13 C 0.07819 0.51679 0.32056 0.03900 Uiso 1.00 C14 C 0.74187 0.73474 -0.06120 0.03900 Uiso 1.00 O15 O 0.84831 0.90662 -0.03089 0.03900 Uiso 1.00 O16 O 0.82883 0.30838 -0.02870 0.03900 Uiso 1.00 O17 O 0.59710 0.92727 0.27356 0.03900 Uiso 1.00 Cl18 Cl 0.56538 0.70600 0.58171 0.03900 Uiso 1.00 H19 H 0.61550 0.86773 0.09719 0.03900 Uiso 1.00 H20 H 0.76512 0.13487 0.14110 0.03900 Uiso 1.00 H21 H 0.64851 0.31068 0.27328 0.03900 Uiso 1.00 H22 H 0.62475 0.65267 0.35564 0.03900 Uiso 1.00 H23 H 0.31431 0.74839 0.19875 0.03900 Uiso 1.00 H24 H 0.36069 0.50754 0.26282 0.03900 Uiso 1.00 H25 H 0.38400 0.67151 0.42594 0.03900 Uiso 1.00 H26 H 0.35107 0.90000 0.37513 0.03900 Uiso 1.00 H27 H 0.10385 1.04959 0.30729 0.03900 Uiso 1.00 H28 H -0.07427 0.90009 0.28756 0.03900 Uiso 1.00 H29 H 0.05998 0.86977 0.20337 0.03900 Uiso 1.00 H30 H 0.17688 0.91494 0.49832 0.03900 Uiso 1.00 H31 H -0.00800 0.77851 0.46991 0.03900 Uiso 1.00 H32 H 0.17393 0.64705 0.52101 0.03900 Uiso 1.00 H33 H 0.15247 0.39747 0.36529 0.03900 Uiso 1.00 H34 H 0.07655 0.49303 0.23822 0.03900 Uiso 1.00 H35 H -0.04540 0.50058 0.33077 0.03900 Uiso 1.00 H36 H 0.95809 0.85658 -0.00331 0.03900 Uiso 1.00 H37 H 0.62807 0.80079 -0.10198 0.03900 Uiso 1.00 H38 H 0.78902 0.63818 -0.11571 0.03900 Uiso 1.00 H39 H 0.82236 0.15590 -0.02410 0.03900 Uiso 1.00 H40 H 0.56474 1.00154 0.33027 0.03900 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 C2 1.395 . S C1 C6 1.400 . S C1 C7 1.520 . S C2 C3 1.401 . S C2 H19 1.083 . S C3 C4 1.404 . S C3 C14 1.512 . S C4 C5 1.399 . S C4 O16 1.379 . S C5 C6 1.392 . S C5 H20 1.084 . S C6 H21 1.085 . S C7 C8 1.540 . S C7 O17 1.420 . S C7 H22 1.100 . S C8 N9 1.499 . S C8 H23 1.090 . S C8 H24 1.089 . S N9 C10 1.536 . S N9 H25 1.038 . S N9 H26 1.044 . S C10 C11 1.534 . S C10 C12 1.535 . S C10 C13 1.528 . S C11 H27 1.093 . S C11 H28 1.094 . S C11 H29 1.093 . S C12 H30 1.094 . S C12 H31 1.093 . S C12 H32 1.094 . S C13 H33 1.093 . S C13 H34 1.094 . S C13 H35 1.092 . S C14 O15 1.442 . S C14 H37 1.091 . S C14 H38 1.092 . S O15 H36 0.983 . S O16 H39 0.997 . S O17 H40 0.977 . S