#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:46:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180448 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/17/7211723.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_7211723
loop_
_publ_author_name
'Su, Zhi'
'Cai, Kai'
'Fan, Jian'
'Chen, Shui-Sheng'
'Chen, Man-Sheng'
'Sun, Wei-Yin'
_publ_section_title
;
 Cadmium(II) complexes with 3,5-di(1H-imidazol-1-yl)benzoate: topological
 and structural diversity tuned by counteranions
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              100
_journal_paper_doi               10.1039/b913639h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C26 H22 Cd2 N8 O10 S, 5(H2O)'
_chemical_formula_sum            'C26 H32 Cd2 N8 O15 S'
_chemical_formula_weight         953.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.3870(10)
_cell_angle_beta                 111.108(2)
_cell_angle_gamma                106.958(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7731(15)
_cell_length_b                   12.8762(18)
_cell_length_c                   13.8455(19)
_cell_measurement_reflns_used    1299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.22
_cell_volume                     1634.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.1277
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8291
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  0.8928
_exptl_absorpt_correction_T_min  0.8452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,bruker(2000)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0220P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                3705
_reflns_number_total             5714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913639h.txt
_cod_data_source_block           3
_cod_database_code               7211723
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.50154(6) 0.19162(5) 0.09762(5) 0.02702(18) Uani 1 1 d .
Cd2 Cd 1.04870(6) 0.37535(5) 0.45531(5) 0.02980(18) Uani 1 1 d .
C1 C 0.7971(7) 0.2956(6) -0.0435(6) 0.0244(18) Uani 1 1 d .
C2 C 0.7578(7) 0.3459(6) -0.1244(5) 0.0213(17) Uani 1 1 d .
H2 H 0.6647 0.3443 -0.1554 0.026 Uiso 1 1 calc R
C3 C 0.8584(7) 0.3988(6) -0.1588(6) 0.0227(18) Uani 1 1 d .
C4 C 0.9963(7) 0.3987(6) -0.1148(5) 0.0232(18) Uani 1 1 d .
H4 H 1.0636 0.4342 -0.1383 0.028 Uiso 1 1 calc R
C5 C 1.0323(7) 0.3465(6) -0.0373(5) 0.0216(18) Uani 1 1 d .
C6 C 0.9334(7) 0.2942(6) -0.0002(6) 0.0256(18) Uani 1 1 d .
H6 H 0.9591 0.2589 0.0531 0.031 Uiso 1 1 calc R
C7 C 0.6878(9) 0.2477(7) 0.0018(6) 0.034(2) Uani 1 1 d .
C8 C 0.6997(8) 0.4767(8) -0.2828(7) 0.044(2) Uani 1 1 d .
H8 H 0.6248 0.4617 -0.2621 0.053 Uiso 1 1 calc R
C9 C 0.7119(8) 0.5269(8) -0.3589(7) 0.047(3) Uani 1 1 d .
H9 H 0.6443 0.5523 -0.4004 0.056 Uiso 1 1 calc R
C10 C 0.8988(8) 0.4899(7) -0.2955(6) 0.035(2) Uani 1 1 d .
H10 H 0.9870 0.4839 -0.2826 0.043 Uiso 1 1 calc R
C11 C 1.2966(8) 0.4297(7) 0.0109(6) 0.032(2) Uani 1 1 d .
H11 H 1.3017 0.4961 -0.0086 0.038 Uiso 1 1 calc R
C12 C 1.4040(8) 0.3939(7) 0.0497(6) 0.035(2) Uani 1 1 d .
H12 H 1.4986 0.4337 0.0630 0.041 Uiso 1 1 calc R
C13 C 1.2172(8) 0.2666(7) 0.0380(6) 0.034(2) Uani 1 1 d .
H13 H 1.1547 0.2004 0.0396 0.041 Uiso 1 1 calc R
C14 C 0.4622(8) -0.0318(7) 0.2932(6) 0.030(2) Uani 1 1 d .
C15 C 0.5799(8) -0.0596(6) 0.3387(6) 0.031(2) Uani 1 1 d .
H15 H 0.6590 -0.0334 0.3238 0.037 Uiso 1 1 calc R
C16 C 0.5791(8) -0.1275(7) 0.4075(6) 0.033(2) Uani 1 1 d .
C17 C 0.4586(8) -0.1731(6) 0.4248(6) 0.030(2) Uani 1 1 d .
H17 H 0.4567 -0.2214 0.4679 0.036 Uiso 1 1 calc R
C18 C 0.3407(8) -0.1450(6) 0.3765(6) 0.0269(19) Uani 1 1 d .
C19 C 0.3419(8) -0.0730(6) 0.3123(6) 0.030(2) Uani 1 1 d .
H19 H 0.2634 -0.0527 0.2825 0.036 Uiso 1 1 calc R
C20 C 0.4623(9) 0.0412(7) 0.2180(6) 0.033(2) Uani 1 1 d .
C21 C 0.8336(9) -0.0750(7) 0.5192(6) 0.040(2) Uani 1 1 d .
H21 H 0.8613 0.0031 0.5301 0.048 Uiso 1 1 calc R
C22 C 0.9207(9) -0.1302(7) 0.5597(7) 0.044(2) Uani 1 1 d .
H22 H 1.0194 -0.0959 0.6032 0.053 Uiso 1 1 calc R
C23 C 0.7091(8) -0.2547(7) 0.4683(6) 0.033(2) Uani 1 1 d .
H23 H 0.6293 -0.3228 0.4353 0.039 Uiso 1 1 calc R
C24 C 0.0790(8) -0.2004(7) 0.3265(6) 0.035(2) Uani 1 1 d .
H24 H 0.0539 -0.1736 0.2667 0.042 Uiso 1 1 calc R
C25 C -0.0108(8) -0.2549(7) 0.3670(6) 0.034(2) Uani 1 1 d .
H25 H -0.1097 -0.2738 0.3373 0.041 Uiso 1 1 calc R
C26 C 0.2013(8) -0.2404(7) 0.4701(6) 0.035(2) Uani 1 1 d .
H26 H 0.2775 -0.2461 0.5253 0.042 Uiso 1 1 calc R
N1 N 0.8386(6) 0.5355(6) -0.3671(5) 0.0349(18) Uani 1 1 d .
N2 N 0.8210(6) 0.4523(5) -0.2420(5) 0.0267(16) Uani 1 1 d .
N3 N 1.3566(6) 0.2898(5) 0.0677(5) 0.0289(16) Uani 1 1 d .
N4 N 1.1764(6) 0.3478(5) 0.0056(5) 0.0242(15) Uani 1 1 d .
N5 N 0.8389(7) -0.2463(6) 0.5259(5) 0.0337(17) Uani 1 1 d .
N6 N 0.7041(7) -0.1517(6) 0.4621(5) 0.0339(17) Uani 1 1 d .
N7 N 0.0676(7) -0.2778(6) 0.4587(5) 0.0349(18) Uani 1 1 d .
N8 N 0.2149(6) -0.1931(5) 0.3927(5) 0.0275(16) Uani 1 1 d .
O1 O 0.7171(5) 0.1894(5) 0.0642(4) 0.0404(15) Uani 1 1 d .
O2 O 0.5793(5) 0.2711(5) -0.0254(4) 0.0397(16) Uani 1 1 d .
O3 O 0.5586(6) 0.0605(5) 0.1857(4) 0.0459(16) Uani 1 1 d .
O4 O 0.3683(6) 0.0841(5) 0.1938(5) 0.0498(17) Uani 1 1 d .
O5 O 0.8830(6) 0.2282(5) 0.2892(4) 0.0551(18) Uani 1 1 d .
O6 O 0.6580(6) 0.3139(5) 0.2648(5) 0.0526(18) Uani 1 1 d .
O7 O 0.8758(5) 0.4650(5) 0.3987(4) 0.0356(14) Uani 1 1 d .
O8 O 0.7584(6) 0.4815(6) 0.2204(5) 0.077(2) Uani 1 1 d .
O9 O 0.6535(7) 0.4903(6) 0.3446(5) 0.078(2) Uani 1 1 d .
O10 O 0.3332(5) 0.0354(5) -0.0576(4) 0.0470(16) Uani 1 1 d .
S1 S 0.7342(2) 0.43920(19) 0.30513(17) 0.0338(5) Uani 1 1 d .
O11 O 0.3885(7) 0.3205(6) -0.2163(5) 0.083(2) Uani 1 1 d .
O12 O 0.5474(8) -0.2870(6) 0.6277(6) 0.092(3) Uani 1 1 d .
O13 O 1.0944(11) 0.1812(11) 0.2145(8) 0.188(5) Uani 1 1 d .
O14 O 1.1685(13) 0.1054(11) 0.7797(9) 0.237(6) Uani 1 1 d .
O15 O 1.0637(12) -0.0153(10) 0.0934(15) 0.369(13) Uani 1 1 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'
S S 0.1246 0.1234 '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
N3 Cd1 O6 93.6(2) 1_455 .
N3 Cd1 O3 142.7(2) 1_455 .
O6 Cd1 O3 81.1(2) . .
N3 Cd1 O10 92.6(2) 1_455 .
O6 Cd1 O10 168.1(2) . .
O3 Cd1 O10 87.9(2) . .
N3 Cd1 O2 85.4(2) 1_455 .
O6 Cd1 O2 105.2(2) . .
O3 Cd1 O2 131.72(19) . .
O10 Cd1 O2 85.43(18) . .
N3 Cd1 O1 136.9(2) 1_455 .
O6 Cd1 O1 87.79(19) . .
O3 Cd1 O1 80.06(18) . .
O10 Cd1 O1 94.58(18) . .
O2 Cd1 O1 53.04(17) . .
N3 Cd1 O4 89.9(2) 1_455 .
O6 Cd1 O4 86.1(2) . .
O3 Cd1 O4 53.04(18) . .
O10 Cd1 O4 83.76(19) . .
O2 Cd1 O4 168.01(18) . .
O1 Cd1 O4 133.08(19) . .
N1 Cd2 N7 177.8(2) 2_765 2_656
N1 Cd2 N5 95.9(2) 2_765 2_756
N7 Cd2 N5 82.5(2) 2_656 2_756
N1 Cd2 O7 96.8(2) 2_765 2_766
N7 Cd2 O7 85.3(2) 2_656 2_766
N5 Cd2 O7 120.3(2) 2_756 2_766
N1 Cd2 O5 89.9(2) 2_765 .
N7 Cd2 O5 88.4(2) 2_656 .
N5 Cd2 O5 81.5(2) 2_756 .
O7 Cd2 O5 156.11(19) 2_766 .
N1 Cd2 O7 88.6(2) 2_765 .
N7 Cd2 O7 92.6(2) 2_656 .
N5 Cd2 O7 164.3(2) 2_756 .
O7 Cd2 O7 73.81(17) 2_766 .
O5 Cd2 O7 83.51(19) . .
C6 C1 C2 120.5(6) . .
C6 C1 C7 121.0(7) . .
C2 C1 C7 118.4(7) . .
C1 C2 C3 119.3(6) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C2 C3 C4 120.5(7) . .
C2 C3 N2 120.5(6) . .
C4 C3 N2 119.0(6) . .
C5 C4 C3 119.6(6) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 120.9(7) . .
C4 C5 N4 117.7(6) . .
C6 C5 N4 121.4(6) . .
C1 C6 C5 119.2(7) . .
C1 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
O2 C7 O1 125.0(7) . .
O2 C7 C1 117.6(8) . .
O1 C7 C1 117.5(8) . .
C9 C8 N2 105.8(7) . .
C9 C8 H8 127.1 . .
N2 C8 H8 127.1 . .
C8 C9 N1 110.8(8) . .
C8 C9 H9 124.6 . .
N1 C9 H9 124.6 . .
N1 C10 N2 113.5(7) . .
N1 C10 H10 123.3 . .
N2 C10 H10 123.3 . .
C12 C11 N4 105.8(7) . .
C12 C11 H11 127.1 . .
N4 C11 H11 127.1 . .
C11 C12 N3 111.4(7) . .
C11 C12 H12 124.3 . .
N3 C12 H12 124.3 . .
N3 C13 N4 113.1(7) . .
N3 C13 H13 123.4 . .
N4 C13 H13 123.4 . .
C15 C14 C19 121.0(7) . .
C15 C14 C20 119.3(7) . .
C19 C14 C20 119.6(7) . .
C14 C15 C16 119.2(7) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C17 C16 C15 120.9(7) . .
C17 C16 N6 118.4(7) . .
C15 C16 N6 120.6(7) . .
C16 C17 C18 118.4(7) . .
C16 C17 H17 120.8 . .
C18 C17 H17 120.8 . .
C19 C18 C17 121.6(7) . .
C19 C18 N8 119.6(7) . .
C17 C18 N8 118.8(7) . .
C18 C19 C14 118.7(7) . .
C18 C19 H19 120.7 . .
C14 C19 H19 120.7 . .
O3 C20 O4 122.4(8) . .
O3 C20 C14 119.1(8) . .
O4 C20 C14 118.5(7) . .
N6 C21 C22 107.2(8) . .
N6 C21 H21 126.4 . .
C22 C21 H21 126.4 . .
C21 C22 N5 109.1(7) . .
C21 C22 H22 125.5 . .
N5 C22 H22 125.5 . .
N5 C23 N6 111.8(7) . .
N5 C23 H23 124.1 . .
N6 C23 H23 124.1 . .
C25 C24 N8 106.1(7) . .
C25 C24 H24 127.0 . .
N8 C24 H24 127.0 . .
C24 C25 N7 109.7(7) . .
C24 C25 H25 125.2 . .
N7 C25 H25 125.2 . .
N7 C26 N8 112.3(7) . .
N7 C26 H26 123.9 . .
N8 C26 H26 123.9 . .
C10 N1 C9 103.8(6) . .
C10 N1 Cd2 122.3(5) . 2_765
C9 N1 Cd2 133.2(5) . 2_765
C10 N2 C8 106.1(6) . .
C10 N2 C3 126.7(6) . .
C8 N2 C3 127.2(6) . .
C13 N3 C12 103.0(7) . .
C13 N3 Cd1 136.4(6) . 1_655
C12 N3 Cd1 118.8(5) . 1_655
C13 N4 C11 106.7(6) . .
C13 N4 C5 127.2(6) . .
C11 N4 C5 125.9(6) . .
C23 N5 C22 104.0(8) . .
C23 N5 Cd2 134.1(6) . 2_756
C22 N5 Cd2 120.1(5) . 2_756
C21 N6 C23 107.9(7) . .
C21 N6 C16 124.5(7) . .
C23 N6 C16 127.5(7) . .
C26 N7 C25 105.4(6) . .
C26 N7 Cd2 134.9(5) . 2_656
C25 N7 Cd2 119.5(5) . 2_656
C26 N8 C24 106.5(6) . .
C26 N8 C18 129.1(7) . .
C24 N8 C18 124.4(6) . .
C7 O1 Cd1 87.5(5) . .
C7 O2 Cd1 94.1(5) . .
C20 O3 Cd1 97.7(5) . .
C20 O4 Cd1 86.8(5) . .
S1 O6 Cd1 132.6(4) . .
S1 O7 Cd2 115.5(3) . 2_766
S1 O7 Cd2 137.9(3) . .
Cd2 O7 Cd2 106.19(17) 2_766 .
O9 S1 O8 111.7(5) . .
O9 S1 O6 109.7(4) . .
O8 S1 O6 110.2(4) . .
O9 S1 O7 108.2(4) . .
O8 S1 O7 109.8(3) . .
O6 S1 O7 107.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.250(6) 1_455
Cd1 O6 2.266(5) .
Cd1 O3 2.335(6) .
Cd1 O10 2.368(5) .
Cd1 O2 2.397(5) .
Cd1 O1 2.532(5) .
Cd1 O4 2.563(5) .
Cd2 N1 2.235(6) 2_765
Cd2 N7 2.283(6) 2_656
Cd2 N5 2.320(7) 2_756
Cd2 O7 2.337(5) 2_766
Cd2 O5 2.390(5) .
Cd2 O7 2.431(5) .
C1 C6 1.379(9) .
C1 C2 1.382(9) .
C1 C7 1.547(9) .
C2 C3 1.383(9) .
C2 H2 0.9300 .
C3 C4 1.388(9) .
C3 N2 1.432(9) .
C4 C5 1.357(9) .
C4 H4 0.9300 .
C5 C6 1.393(9) .
C5 N4 1.442(8) .
C6 H6 0.9300 .
C7 O2 1.235(9) .
C7 O1 1.251(9) .
C8 C9 1.349(10) .
C8 N2 1.375(9) .
C8 H8 0.9300 .
C9 N1 1.384(9) .
C9 H9 0.9300 .
C10 N1 1.303(9) .
C10 N2 1.346(8) .
C10 H10 0.9300 .
C11 C12 1.336(10) .
C11 N4 1.379(8) .
C11 H11 0.9300 .
C12 N3 1.386(9) .
C12 H12 0.9300 .
C13 N3 1.329(8) .
C13 N4 1.329(9) .
C13 H13 0.9300 .
C14 C15 1.377(10) .
C14 C19 1.387(9) .
C14 C20 1.513(10) .
C15 C16 1.394(10) .
C15 H15 0.9300 .
C16 C17 1.384(9) .
C16 N6 1.438(9) .
C17 C18 1.388(10) .
C17 H17 0.9300 .
C18 C19 1.386(9) .
C18 N8 1.430(8) .
C19 H19 0.9300 .
C20 O3 1.248(9) .
C20 O4 1.259(9) .
C21 N6 1.302(9) .
C21 C22 1.357(11) .
C21 H21 0.9300 .
C22 N5 1.392(9) .
C22 H22 0.9300 .
C23 N5 1.298(9) .
C23 N6 1.357(10) .
C23 H23 0.9300 .
C24 C25 1.365(9) .
C24 N8 1.385(9) .
C24 H24 0.9300 .
C25 N7 1.381(9) .
C25 H25 0.9300 .
C26 N7 1.318(8) .
C26 N8 1.348(8) .
C26 H26 0.9300 .
N1 Cd2 2.235(6) 2_765
N3 Cd1 2.250(6) 1_655
N5 Cd2 2.320(7) 2_756
N7 Cd2 2.283(6) 2_656
O6 S1 1.481(6) .
O7 S1 1.503(5) .
O7 Cd2 2.337(5) 2_766
O8 S1 1.445(6) .
O9 S1 1.430(6) .
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 -2.4(11) . .
C7 C1 C2 C3 173.9(7) . .
C1 C2 C3 C4 1.7(11) . .
C1 C2 C3 N2 -179.6(7) . .
C2 C3 C4 C5 -0.2(11) . .
N2 C3 C4 C5 -178.8(6) . .
C3 C4 C5 C6 -0.8(11) . .
C3 C4 C5 N4 179.6(7) . .
C2 C1 C6 C5 1.4(11) . .
C7 C1 C6 C5 -174.8(7) . .
C4 C5 C6 C1 0.2(11) . .
N4 C5 C6 C1 179.8(7) . .
C6 C1 C7 O2 166.2(7) . .
C2 C1 C7 O2 -10.1(11) . .
C6 C1 C7 O1 -12.9(11) . .
C2 C1 C7 O1 170.8(7) . .
N2 C8 C9 N1 -0.3(11) . .
N4 C11 C12 N3 1.3(9) . .
C19 C14 C15 C16 -1.9(12) . .
C20 C14 C15 C16 -179.6(7) . .
C14 C15 C16 C17 4.2(12) . .
C14 C15 C16 N6 -175.7(7) . .
C15 C16 C17 C18 -3.2(12) . .
N6 C16 C17 C18 176.8(7) . .
C16 C17 C18 C19 -0.1(12) . .
C16 C17 C18 N8 179.1(7) . .
C17 C18 C19 C14 2.3(12) . .
N8 C18 C19 C14 -176.9(7) . .
C15 C14 C19 C18 -1.3(12) . .
C20 C14 C19 C18 176.4(7) . .
C15 C14 C20 O3 10.6(12) . .
C19 C14 C20 O3 -167.1(7) . .
C15 C14 C20 O4 -166.4(8) . .
C19 C14 C20 O4 15.9(11) . .
N6 C21 C22 N5 -0.5(10) . .
N8 C24 C25 N7 2.1(9) . .
N2 C10 N1 C9 0.2(10) . .
N2 C10 N1 Cd2 172.5(5) . 2_765
C8 C9 N1 C10 0.1(10) . .
C8 C9 N1 Cd2 -171.0(6) . 2_765
N1 C10 N2 C8 -0.4(10) . .
N1 C10 N2 C3 -179.8(7) . .
C9 C8 N2 C10 0.4(10) . .
C9 C8 N2 C3 179.8(7) . .
C2 C3 N2 C10 -168.3(7) . .
C4 C3 N2 C10 10.4(12) . .
C2 C3 N2 C8 12.5(12) . .
C4 C3 N2 C8 -168.9(8) . .
N4 C13 N3 C12 -1.2(9) . .
N4 C13 N3 Cd1 -164.4(5) . 1_655
C11 C12 N3 C13 -0.1(9) . .
C11 C12 N3 Cd1 166.7(5) . 1_655
N3 C13 N4 C11 2.0(9) . .
N3 C13 N4 C5 176.3(6) . .
C12 C11 N4 C13 -1.9(9) . .
C12 C11 N4 C5 -176.3(7) . .
C4 C5 N4 C13 -145.8(7) . .
C6 C5 N4 C13 34.7(11) . .
C4 C5 N4 C11 27.5(11) . .
C6 C5 N4 C11 -152.1(7) . .
N6 C23 N5 C22 1.0(9) . .
N6 C23 N5 Cd2 -163.0(5) . 2_756
C21 C22 N5 C23 -0.3(9) . .
C21 C22 N5 Cd2 166.5(5) . 2_756
C22 C21 N6 C23 1.1(9) . .
C22 C21 N6 C16 178.5(7) . .
N5 C23 N6 C21 -1.3(9) . .
N5 C23 N6 C16 -178.6(7) . .
C17 C16 N6 C21 -128.8(8) . .
C15 C16 N6 C21 51.2(12) . .
C17 C16 N6 C23 48.1(12) . .
C15 C16 N6 C23 -132.0(8) . .
N8 C26 N7 C25 1.1(10) . .
N8 C26 N7 Cd2 175.6(5) . 2_656
C24 C25 N7 C26 -1.9(9) . .
C24 C25 N7 Cd2 -177.5(5) . 2_656
N7 C26 N8 C24 0.2(10) . .
N7 C26 N8 C18 -178.9(7) . .
C25 C24 N8 C26 -1.4(9) . .
C25 C24 N8 C18 177.8(7) . .
C19 C18 N8 C26 -162.0(8) . .
C17 C18 N8 C26 18.8(12) . .
C19 C18 N8 C24 19.0(11) . .
C17 C18 N8 C24 -160.1(7) . .
O2 C7 O1 Cd1 -6.7(8) . .
C1 C7 O1 Cd1 172.4(6) . .
N3 Cd1 O1 C7 -14.4(6) 1_455 .
O6 Cd1 O1 C7 -107.4(5) . .
O3 Cd1 O1 C7 171.3(5) . .
O10 Cd1 O1 C7 84.3(5) . .
O2 Cd1 O1 C7 3.5(4) . .
O4 Cd1 O1 C7 170.0(4) . .
O1 C7 O2 Cd1 7.0(9) . .
C1 C7 O2 Cd1 -172.0(6) . .
N3 Cd1 O2 C7 164.2(5) 1_455 .
O6 Cd1 O2 C7 71.7(5) . .
O3 Cd1 O2 C7 -19.8(6) . .
O10 Cd1 O2 C7 -102.8(5) . .
O1 Cd1 O2 C7 -3.6(5) . .
O4 Cd1 O2 C7 -128.4(9) . .
O4 C20 O3 Cd1 3.8(9) . .
C14 C20 O3 Cd1 -173.1(6) . .
N3 Cd1 O3 C20 5.7(7) 1_455 .
O6 Cd1 O3 C20 89.9(5) . .
O10 Cd1 O3 C20 -85.8(5) . .
O2 Cd1 O3 C20 -167.7(4) . .
O1 Cd1 O3 C20 179.2(5) . .
O4 Cd1 O3 C20 -2.0(5) . .
O3 C20 O4 Cd1 -3.5(8) . .
C14 C20 O4 Cd1 173.5(6) . .
N3 Cd1 O4 C20 -173.4(5) 1_455 .
O6 Cd1 O4 C20 -79.8(5) . .
O3 Cd1 O4 C20 2.0(4) . .
O10 Cd1 O4 C20 94.0(5) . .
O2 Cd1 O4 C20 119.7(10) . .
O1 Cd1 O4 C20 3.5(6) . .
N3 Cd1 O6 S1 -51.3(5) 1_455 .
O3 Cd1 O6 S1 165.9(5) . .
O10 Cd1 O6 S1 -172.6(7) . .
O2 Cd1 O6 S1 34.9(5) . .
O1 Cd1 O6 S1 85.6(5) . .
O4 Cd1 O6 S1 -141.0(5) . .
N1 Cd2 O7 S1 90.4(5) 2_765 .
N7 Cd2 O7 S1 -87.7(5) 2_656 .
N5 Cd2 O7 S1 -16.5(10) 2_756 .
O7 Cd2 O7 S1 -172.1(6) 2_766 .
O5 Cd2 O7 S1 0.3(4) . .
N1 Cd2 O7 Cd2 -97.5(2) 2_765 2_766
N7 Cd2 O7 Cd2 84.4(2) 2_656 2_766
N5 Cd2 O7 Cd2 155.6(6) 2_756 2_766
O7 Cd2 O7 Cd2 0.0 2_766 2_766
O5 Cd2 O7 Cd2 172.4(2) . 2_766
Cd1 O6 S1 O9 94.5(5) . .
Cd1 O6 S1 O8 -28.8(6) . .
Cd1 O6 S1 O7 -148.3(4) . .
Cd2 O7 S1 O9 -22.8(4) 2_766 .
Cd2 O7 S1 O9 148.8(5) . .
Cd2 O7 S1 O8 99.3(4) 2_766 .
Cd2 O7 S1 O8 -89.1(5) . .
Cd2 O7 S1 O6 -141.0(3) 2_766 .
Cd2 O7 S1 O6 30.6(5) . .
