#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/23/4502362.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4502362
loop_
_publ_author_name
'Li, Shun-Li'
'Lan, Ya-Qian'
'Ma, Ji-Cheng'
'Ma, Jian-Fang'
'Su, Zhong-Min'
_publ_section_title
;
 Metal−Organic Frameworks Based on Different Benzimidazole
 Derivatives: Effect of Length and Substituent Groups of the Ligands on
 the Structures
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1161
_journal_paper_doi               10.1021/cg9010482
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C25 H21 Cd2 N2 O12'
_chemical_formula_weight         766.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.9590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7370(2)
_cell_length_b                   7.9310(4)
_cell_length_c                   24.0220(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.81
_cell_measurement_theta_min      1.76
_cell_volume                     2516.28(15)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16118
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.81
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0293P)²+1.5990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                5411
_reflns_number_total             6830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9010482_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4502362
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.365379(16) 0.05446(3) 0.387155(9) 0.02619(6) Uani 1 1 d .
Cd2 Cd 0.449824(16) 0.40783(3) 0.298352(9) 0.02726(6) Uani 1 1 d .
C1 C 0.1893(2) 0.3764(4) 0.37343(12) 0.0237(6) Uani 1 1 d .
C2 C 0.1762(2) 0.4819(4) 0.41733(14) 0.0328(7) Uani 1 1 d .
H2 H 0.2111 0.5836 0.4247 0.039 Uiso 1 1 calc R
C3 C 0.1114(2) 0.4360(4) 0.44991(15) 0.0356(8) Uani 1 1 d .
H3 H 0.1050 0.5042 0.4802 0.043 Uiso 1 1 calc R
C4 C 0.0566(2) 0.2888(4) 0.43712(13) 0.0294(7) Uani 1 1 d .
C5 C 0.0650(2) 0.1863(4) 0.39234(12) 0.0273(6) Uani 1 1 d .
H5 H 0.0255 0.0896 0.3833 0.033 Uiso 1 1 calc R
C6 C 0.1327(2) 0.2278(4) 0.36072(12) 0.0227(6) Uani 1 1 d .
C7 C 0.1376(2) 0.1072(4) 0.31319(12) 0.0254(6) Uani 1 1 d .
C8 C 0.2679(2) 0.4269(4) 0.34340(12) 0.0256(6) Uani 1 1 d .
C9 C 0.3115(2) -0.1538(4) 0.58136(12) 0.0246(6) Uani 1 1 d .
C10 C 0.2614(2) -0.2194(4) 0.61940(13) 0.0307(7) Uani 1 1 d .
H10 H 0.2986 -0.2430 0.6572 0.037 Uiso 1 1 calc R
C11 C 0.1589(2) -0.2509(4) 0.60364(13) 0.0321(7) Uani 1 1 d .
H11 H 0.1276 -0.2978 0.6298 0.039 Uiso 1 1 calc R
C12 C 0.1040(2) -0.2109(4) 0.54808(13) 0.0267(6) Uani 1 1 d .
C13 C 0.1507(2) -0.1430(4) 0.50916(13) 0.0267(6) Uani 1 1 d .
H13 H 0.1123 -0.1154 0.4720 0.032 Uiso 1 1 calc R
C14 C 0.2551(2) -0.1152(3) 0.52512(12) 0.0222(6) Uani 1 1 d .
C15 C 0.2987(2) -0.0462(4) 0.47832(12) 0.0237(6) Uani 1 1 d .
C16 C 0.5758(2) 0.1320(4) 0.39815(14) 0.0276(6) Uani 1 1 d .
C17 C 0.7314(2) 0.6994(4) 0.38208(13) 0.0324(7) Uani 1 1 d .
C18 C 0.8274(3) 0.7536(5) 0.38189(17) 0.0509(10) Uani 1 1 d .
H18 H 0.8688 0.8119 0.4131 0.061 Uiso 1 1 calc R
C19 C 0.8582(3) 0.7179(6) 0.33430(19) 0.0594(11) Uani 1 1 d .
H19 H 0.9221 0.7525 0.3328 0.071 Uiso 1 1 calc R
C20 C 0.7959(3) 0.6298(6) 0.28729(17) 0.0548(11) Uani 1 1 d .
H20 H 0.8198 0.6079 0.2554 0.066 Uiso 1 1 calc R
C21 C 0.7006(3) 0.5746(5) 0.28668(15) 0.0431(9) Uani 1 1 d .
H21 H 0.6597 0.5167 0.2552 0.052 Uiso 1 1 calc R
C22 C 0.6688(2) 0.6098(4) 0.33566(13) 0.0297(7) Uani 1 1 d .
C23 C 0.5876(2) 0.6361(4) 0.40120(13) 0.0277(6) Uani 1 1 d .
C24 C 0.5114(2) 0.6282(4) 0.43440(13) 0.0339(7) Uani 1 1 d .
H24A H 0.4472 0.5917 0.4089 0.041 Uiso 1 1 calc R
H24B H 0.5020 0.7402 0.4483 0.041 Uiso 1 1 calc R
C25 C 0.5419(2) 0.5091(4) 0.48539(14) 0.0343(7) Uani 1 1 d .
H25A H 0.5576 0.3995 0.4722 0.041 Uiso 1 1 calc R
H25B H 0.6023 0.5516 0.5131 0.041 Uiso 1 1 calc R
N1 N 0.57894(19) 0.5700(3) 0.34912(11) 0.0293(6) Uani 1 1 d .
N2 N 0.67730(19) 0.7126(3) 0.42250(11) 0.0327(6) Uani 1 1 d .
H2N H 0.6976 0.7615 0.4556 0.039 Uiso 1 1 calc R
O1 O 0.31587(17) -0.1488(3) 0.44231(10) 0.0362(5) Uani 1 1 d .
O2 O 0.30984(16) 0.1106(3) 0.47453(9) 0.0296(5) Uani 1 1 d .
O3 O -0.00192(15) 0.2429(3) 0.47392(9) 0.0379(6) Uani 1 1 d .
O2W O 0.3953(2) -0.1458(4) 0.32404(13) 0.0551(7) Uani 1 1 d D
O4 O 0.26638(18) 0.5673(3) 0.32188(11) 0.0417(6) Uani 1 1 d .
O3W O 0.4276(2) 0.2152(3) 0.22587(12) 0.0495(6) Uani 1 1 d D
O5 O 0.33793(17) 0.3204(3) 0.34368(10) 0.0399(6) Uani 1 1 d .
O6 O 0.21289(17) 0.0179(4) 0.31772(12) 0.0528(7) Uani 1 1 d .
O7 O 0.05995(17) 0.0995(3) 0.27127(10) 0.0400(6) Uani 1 1 d .
O8 O 0.52998(16) 0.0807(3) 0.43311(10) 0.0382(6) Uani 1 1 d .
O9 O 0.53147(16) 0.1665(3) 0.34573(10) 0.0381(5) Uani 1 1 d .
O1W O -0.0289(3) 0.4107(4) 0.24505(18) 0.0844(10) Uani 1 1 d D
H2A H 0.394(4) -0.096(6) 0.2924(11) 0.127 Uiso 1 1 d D
H2B H 0.354(3) -0.227(5) 0.316(2) 0.127 Uiso 1 1 d D
H3A H 0.3639(6) 0.202(6) 0.213(2) 0.127 Uiso 1 1 d D
H3B H 0.454(3) 0.122(3) 0.241(2) 0.127 Uiso 1 1 d D
H1A H -0.009(4) 0.309(3) 0.250(2) 0.127 Uiso 1 1 d D
H1B H -0.061(4) 0.433(6) 0.270(2) 0.127 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O8 Cd1 O1 101.50(8) . .
O8 Cd1 O2W 92.86(9) . .
O1 Cd1 O2W 91.74(9) . .
O8 Cd1 O6 164.03(9) . .
O1 Cd1 O6 88.57(10) . .
O2W Cd1 O6 74.29(9) . .
O8 Cd1 O5 98.84(8) . .
O1 Cd1 O5 148.31(7) . .
O2W Cd1 O5 111.30(10) . .
O6 Cd1 O5 77.74(10) . .
O8 Cd1 O2 94.05(8) . .
O1 Cd1 O2 55.03(7) . .
O2W Cd1 O2 146.77(9) . .
O6 Cd1 O2 101.90(8) . .
O5 Cd1 O2 99.67(7) . .
O8 Cd1 C15 98.54(8) . .
O1 Cd1 C15 27.44(8) . .
O2W Cd1 C15 119.18(10) . .
O6 Cd1 C15 96.07(10) . .
O5 Cd1 C15 125.22(8) . .
O2 Cd1 C15 27.59(7) . .
O5 Cd2 O7 132.09(9) . 2
O5 Cd2 N1 117.33(9) . .
O7 Cd2 N1 83.88(8) 2 .
O5 Cd2 O3W 101.55(10) . .
O7 Cd2 O3W 85.20(9) 2 .
N1 Cd2 O3W 135.78(9) . .
O5 Cd2 O9 79.10(8) . .
O7 Cd2 O9 147.01(9) 2 .
N1 Cd2 O9 90.18(8) . .
O3W Cd2 O9 76.63(9) . .
C2 C1 C6 119.4(3) . .
C2 C1 C8 117.4(3) . .
C6 C1 C8 123.2(3) . .
C3 C2 C1 120.4(3) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C4 C3 C2 119.6(3) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 121.1(3) . .
C3 C4 O3 117.0(3) . .
C5 C4 O3 121.8(3) . .
C4 C5 C6 119.9(3) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C1 119.7(3) . .
C5 C6 C7 116.1(2) . .
C1 C6 C7 124.3(2) . .
O6 C7 O7 123.5(3) . .
O6 C7 C6 120.6(3) . .
O7 C7 C6 115.8(3) . .
O4 C8 O5 121.9(3) . .
O4 C8 C1 120.7(3) . .
O5 C8 C1 117.3(3) . .
C10 C9 C14 118.4(3) . .
C10 C9 C16 118.8(3) . 3_656
C14 C9 C16 122.8(3) . 3_656
C11 C10 C9 122.8(3) . .
C11 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
C10 C11 C12 118.1(3) . .
C10 C11 H11 121.0 . .
C12 C11 H11 121.0 . .
C11 C12 O3 123.9(3) . 3_556
C11 C12 C13 120.9(3) . .
O3 C12 C13 115.1(3) 3_556 .
C12 C13 C14 120.6(3) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C9 C14 C13 119.1(3) . .
C9 C14 C15 124.8(2) . .
C13 C14 C15 116.1(2) . .
O1 C15 O2 122.7(3) . .
O1 C15 C14 117.7(3) . .
O2 C15 C14 119.4(3) . .
O1 C15 Cd1 57.75(15) . .
O2 C15 Cd1 64.98(15) . .
C14 C15 Cd1 174.3(2) . .
O8 C16 O9 123.0(3) . .
O8 C16 C9 118.9(3) . 3_656
O9 C16 C9 118.1(3) . 3_656
N2 C17 C18 132.4(3) . .
N2 C17 C22 105.5(3) . .
C18 C17 C22 122.0(3) . .
C19 C18 C17 117.1(4) . .
C19 C18 H18 121.4 . .
C17 C18 H18 121.4 . .
C18 C19 C20 121.4(4) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C21 C20 C19 122.4(3) . .
C21 C20 H20 118.8 . .
C19 C20 H20 118.8 . .
C20 C21 C22 116.5(3) . .
C20 C21 H21 121.8 . .
C22 C21 H21 121.8 . .
C21 C22 N1 130.8(3) . .
C21 C22 C17 120.6(3) . .
N1 C22 C17 108.6(3) . .
N1 C23 N2 111.8(3) . .
N1 C23 C24 126.5(3) . .
N2 C23 C24 121.6(3) . .
C23 C24 C25 112.6(3) . .
C23 C24 H24A 109.1 . .
C25 C24 H24A 109.1 . .
C23 C24 H24B 109.1 . .
C25 C24 H24B 109.1 . .
H24A C24 H24B 107.8 . .
C25 C25 C24 111.1(3) 3_666 .
C25 C25 H25A 109.4 3_666 .
C24 C25 H25A 109.4 . .
C25 C25 H25B 109.4 3_666 .
C24 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
C23 N1 C22 105.8(3) . .
C23 N1 Cd2 125.9(2) . .
C22 N1 Cd2 128.1(2) . .
C23 N2 C17 108.2(2) . .
C23 N2 H2N 125.9 . .
C17 N2 H2N 125.9 . .
C15 O1 Cd1 94.81(18) . .
C15 O2 Cd1 87.44(17) . .
C12 O3 C4 120.4(2) 3_556 .
Cd1 O2W H2A 108(4) . .
Cd1 O2W H2B 116(4) . .
H2A O2W H2B 108(4) . .
Cd2 O3W H3A 105(4) . .
Cd2 O3W H3B 108(4) . .
H3A O3W H3B 109(4) . .
C8 O5 Cd2 114.30(18) . .
C8 O5 Cd1 128.83(18) . .
Cd2 O5 Cd1 116.84(9) . .
C7 O6 Cd1 124.3(2) . .
C7 O7 Cd2 119.86(19) . 2_545
C16 O8 Cd1 109.06(19) . .
C16 O9 Cd2 133.8(2) . .
H1A O1W H1B 108(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.236(2) .
Cd1 O1 2.305(2) .
Cd1 O2W 2.309(3) .
Cd1 O6 2.309(2) .
Cd1 O5 2.338(2) .
Cd1 O2 2.463(2) .
Cd1 C15 2.715(3) .
Cd2 O5 2.225(2) .
Cd2 O7 2.237(2) 2
Cd2 N1 2.258(3) .
Cd2 O3W 2.273(3) .
Cd2 O9 2.349(2) .
C1 C2 1.396(4) .
C1 C6 1.399(4) .
C1 C8 1.508(4) .
C2 C3 1.385(4) .
C2 H2 0.9300 .
C3 C4 1.378(4) .
C3 H3 0.9300 .
C4 C5 1.379(4) .
C4 O3 1.397(3) .
C5 C6 1.392(4) .
C5 H5 0.9300 .
C6 C7 1.505(4) .
C7 O6 1.233(4) .
C7 O7 1.251(3) .
C8 O4 1.226(3) .
C8 O5 1.278(4) .
C9 C10 1.388(4) .
C9 C14 1.394(4) .
C9 C16 1.500(4) 3_656
C10 C11 1.377(4) .
C10 H10 0.9300 .
C11 C12 1.377(4) .
C11 H11 0.9300 .
C12 O3 1.379(3) 3_556
C12 C13 1.381(4) .
C13 C14 1.396(4) .
C13 H13 0.9300 .
C14 C15 1.515(4) .
C15 O1 1.256(3) .
C15 O2 1.259(3) .
C16 O8 1.248(4) .
C16 O9 1.269(4) .
C16 C9 1.500(4) 3_656
C17 N2 1.379(4) .
C17 C18 1.389(5) .
C17 C22 1.400(4) .
C18 C19 1.353(5) .
C18 H18 0.9300 .
C19 C20 1.402(6) .
C19 H19 0.9300 .
C20 C21 1.376(5) .
C20 H20 0.9300 .
C21 C22 1.391(4) .
C21 H21 0.9300 .
C22 N1 1.396(4) .
C23 N1 1.331(4) .
C23 N2 1.342(4) .
C23 C24 1.481(4) .
C24 C25 1.512(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C25 1.511(6) 3_666
C25 H25A 0.9700 .
C25 H25B 0.9700 .
N2 H2N 0.8600 .
O3 C12 1.379(3) 3_556
O2W H2A 0.85(3) .
O2W H2B 0.85(4) .
O3W H3A 0.85(2) .
O3W H3B 0.86(3) .
O7 Cd2 2.237(2) 2_545
O1W H1A 0.85(3) .
O1W H1B 0.86(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O7 0.85(3) 1.91(3) 2.749(4) 169(6) .
O2W H2A O1W 0.85(3) 2.28(5) 2.829(5) 123(5) 2_545
O2W H2B O4 0.85(4) 2.06(4) 2.875(4) 164(5) 1_545
O3W H3A O4 0.85(2) 2.06(2) 2.848(4) 155(5) 2_545
N2 H2N O2 0.86 1.99 2.806(3) 158.9 3_666
O3W H3B O1W 0.86(3) 1.954(18) 2.779(5) 163(6) 2_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 3.1(5) . .
C8 C1 C2 C3 -174.6(3) . .
C1 C2 C3 C4 -2.8(5) . .
C2 C3 C4 C5 0.0(5) . .
C2 C3 C4 O3 175.6(3) . .
C3 C4 C5 C6 2.5(5) . .
O3 C4 C5 C6 -172.9(3) . .
C4 C5 C6 C1 -2.1(4) . .
C4 C5 C6 C7 179.2(3) . .
C2 C1 C6 C5 -0.7(4) . .
C8 C1 C6 C5 176.9(3) . .
C2 C1 C6 C7 177.8(3) . .
C8 C1 C6 C7 -4.6(4) . .
C5 C6 C7 O6 -109.8(3) . .
C1 C6 C7 O6 71.6(4) . .
C5 C6 C7 O7 67.2(4) . .
C1 C6 C7 O7 -111.4(3) . .
C2 C1 C8 O4 -53.7(4) . .
C6 C1 C8 O4 128.7(3) . .
C2 C1 C8 O5 123.4(3) . .
C6 C1 C8 O5 -54.3(4) . .
C14 C9 C10 C11 1.3(5) . .
C16 C9 C10 C11 -177.0(3) 3_656 .
C9 C10 C11 C12 -1.8(5) . .
C10 C11 C12 O3 177.0(3) . 3_556
C10 C11 C12 C13 0.7(5) . .
C11 C12 C13 C14 0.8(5) . .
O3 C12 C13 C14 -175.8(3) 3_556 .
C10 C9 C14 C13 0.2(4) . .
C16 C9 C14 C13 178.5(3) 3_656 .
C10 C9 C14 C15 -178.8(3) . .
C16 C9 C14 C15 -0.5(5) 3_656 .
C12 C13 C14 C9 -1.3(4) . .
C12 C13 C14 C15 177.8(3) . .
C9 C14 C15 O1 97.9(3) . .
C13 C14 C15 O1 -81.1(3) . .
C9 C14 C15 O2 -86.9(4) . .
C13 C14 C15 O2 94.1(3) . .
O8 Cd1 C15 O2 82.35(17) . .
O1 Cd1 C15 O2 -179.1(3) . .
O2W Cd1 C15 O2 -179.51(16) . .
O6 Cd1 C15 O2 -104.14(16) . .
O5 Cd1 C15 O2 -24.9(2) . .
N2 C17 C18 C19 179.5(4) . .
C22 C17 C18 C19 0.8(6) . .
C17 C18 C19 C20 -0.1(7) . .
C18 C19 C20 C21 -0.1(7) . .
C19 C20 C21 C22 -0.3(6) . .
C20 C21 C22 N1 -178.9(3) . .
C20 C21 C22 C17 1.0(5) . .
N2 C17 C22 C21 179.7(3) . .
C18 C17 C22 C21 -1.2(5) . .
N2 C17 C22 N1 -0.4(3) . .
C18 C17 C22 N1 178.7(3) . .
N1 C23 C24 C25 107.3(4) . .
N2 C23 C24 C25 -71.6(4) . .
C23 C24 C25 C25 -174.3(3) . 3_666
N2 C23 N1 C22 -1.1(3) . .
C24 C23 N1 C22 179.9(3) . .
N2 C23 N1 Cd2 173.93(19) . .
C24 C23 N1 Cd2 -5.1(4) . .
C21 C22 N1 C23 -179.2(3) . .
C17 C22 N1 C23 0.9(3) . .
C21 C22 N1 Cd2 5.9(5) . .
C17 C22 N1 Cd2 -174.0(2) . .
O5 Cd2 N1 C23 -9.1(3) . .
O7 Cd2 N1 C23 125.6(3) 2 .
O3W Cd2 N1 C23 -157.7(2) . .
O9 Cd2 N1 C23 -86.9(2) . .
O5 Cd2 N1 C22 164.9(2) . .
O7 Cd2 N1 C22 -60.4(2) 2 .
O3W Cd2 N1 C22 16.2(3) . .
O9 Cd2 N1 C22 87.1(2) . .
N1 C23 N2 C17 0.9(4) . .
C24 C23 N2 C17 180.0(3) . .
C18 C17 N2 C23 -179.2(4) . .
C22 C17 N2 C23 -0.3(3) . .
O2 C15 O1 Cd1 0.9(3) . .
C14 C15 O1 Cd1 176.0(2) . .
O8 Cd1 O1 C15 86.39(18) . .
O2W Cd1 O1 C15 179.66(18) . .
O6 Cd1 O1 C15 -106.11(18) . .
O5 Cd1 O1 C15 -42.5(3) . .
O2 Cd1 O1 C15 -0.50(15) . .
O1 C15 O2 Cd1 -0.9(3) . .
C14 C15 O2 Cd1 -175.8(2) . .
O8 Cd1 O2 C15 -100.71(17) . .
O1 Cd1 O2 C15 0.49(15) . .
O2W Cd1 O2 C15 0.8(2) . .
O6 Cd1 O2 C15 80.21(17) . .
O5 Cd1 O2 C15 159.59(16) . .
C3 C4 O3 C12 125.6(3) . 3_556
C5 C4 O3 C12 -58.8(4) . 3_556
O4 C8 O5 Cd2 -2.9(4) . .
C1 C8 O5 Cd2 -179.91(19) . .
O4 C8 O5 Cd1 175.1(2) . .
C1 C8 O5 Cd1 -1.9(4) . .
O7 Cd2 O5 C8 -23.7(3) 2 .
N1 Cd2 O5 C8 84.0(2) . .
O3W Cd2 O5 C8 -117.7(2) . .
O9 Cd2 O5 C8 168.5(2) . .
O7 Cd2 O5 Cd1 157.96(10) 2 .
N1 Cd2 O5 Cd1 -94.28(13) . .
O3W Cd2 O5 Cd1 63.98(13) . .
O9 Cd2 O5 Cd1 -9.79(11) . .
O8 Cd1 O5 C8 -130.7(3) . .
O1 Cd1 O5 C8 -1.2(4) . .
O2W Cd1 O5 C8 132.7(3) . .
O6 Cd1 O5 C8 65.2(3) . .
O2 Cd1 O5 C8 -35.0(3) . .
C15 Cd1 O5 C8 -23.6(3) . .
O8 Cd1 O5 Cd2 47.33(13) . .
O1 Cd1 O5 Cd2 176.83(11) . .
O2W Cd1 O5 Cd2 -49.26(14) . .
O6 Cd1 O5 Cd2 -116.80(13) . .
O2 Cd1 O5 Cd2 143.01(11) . .
C15 Cd1 O5 Cd2 154.41(10) . .
O7 C7 O6 Cd1 170.8(2) . .
C6 C7 O6 Cd1 -12.5(4) . .
O8 Cd1 O6 C7 -133.9(3) . .
O1 Cd1 O6 C7 96.5(3) . .
O2W Cd1 O6 C7 -171.3(3) . .
O5 Cd1 O6 C7 -54.7(3) . .
O2 Cd1 O6 C7 42.7(3) . .
C15 Cd1 O6 C7 70.1(3) . .
O6 C7 O7 Cd2 3.0(4) . 2_545
C6 C7 O7 Cd2 -173.94(18) . 2_545
O9 C16 O8 Cd1 1.9(4) . .
C9 C16 O8 Cd1 -178.0(2) 3_656 .
O1 Cd1 O8 C16 154.1(2) . .
O2W Cd1 O8 C16 61.7(2) . .
O6 Cd1 O8 C16 25.9(5) . .
O5 Cd1 O8 C16 -50.4(2) . .
O2 Cd1 O8 C16 -150.8(2) . .
C15 Cd1 O8 C16 -178.2(2) . .
O8 C16 O9 Cd2 85.5(4) . .
C9 C16 O9 Cd2 -94.6(3) 3_656 .
O5 Cd2 O9 C16 -72.4(3) . .
O7 Cd2 O9 C16 124.4(3) 2 .
N1 Cd2 O9 C16 45.5(3) . .
O3W Cd2 O9 C16 -177.2(3) . .
