#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:39:48 +0100 (vie 25 de mar de 2016) $
#$Revision: 180090 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/36/7053624.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_7053624
loop_
_publ_author_name
'Aijaz, Arshad'
'Lama, Prem'
'Sañudo, E. Carolina'
'Mishra, Rupali'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Coordination polymers of various architectures built with mixed
 imidazole/benzimidazole and carboxylate donor ligands and different metal
 ions: syntheses, structural features and magnetic properties
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2502
_journal_paper_doi               10.1039/c0nj00302f
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C40 H33 Cd2 N8 O11'
_chemical_formula_sum            'C40 H33 Cd2 N8 O11'
_chemical_formula_weight         1026.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                97.973(5)
_cell_angle_beta                 104.956(4)
_cell_angle_gamma                104.565(5)
_cell_formula_units_Z            1
_cell_length_a                   9.147(5)
_cell_length_b                   9.219(2)
_cell_length_c                   14.604(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.34
_cell_volume                     1123.9(7)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5904
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.9057
_exptl_absorpt_correction_T_min  0.8632
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             513
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         4862
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0514
_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)+(0.0981P)²+0.1713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                4391
_reflns_number_total             4862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00302f.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7053624
loop_
_symmetry_equiv_pos_as_xyz
'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 1.40284(6) 0.92096(6) 0.81123(4) 0.0351(2) Uani 1 1 d .
Cd2 Cd 0.66166(6) 1.75242(6) 0.40398(4) 0.0370(2) Uani 1 1 d .
O1 O 1.1941(12) 0.8310(12) 0.8729(7) 0.052(2) Uani 1 1 d .
O2 O 1.4323(9) 0.8689(10) 0.9676(6) 0.0482(19) Uani 1 1 d .
O3 O 1.2401(10) 1.0026(9) 0.6880(6) 0.0344(19) Uani 1 1 d .
O4 O 1.3471(10) 1.1617(9) 0.8336(5) 0.0453(19) Uani 1 1 d .
O5 O 0.4018(13) 1.5923(13) 0.3304(6) 0.052(3) Uani 1 1 d .
O6 O 0.5530(11) 1.6152(11) 0.2362(6) 0.052(2) Uani 1 1 d .
O7 O 0.6074(12) 1.9848(10) 0.3876(6) 0.053(2) Uani 1 1 d .
O8 O 0.6416(13) 1.9285(11) 0.5320(7) 0.048(3) Uani 1 1 d .
N1 N 0.8890(14) 0.8104(14) 1.3641(7) 0.048(3) Uani 1 1 d .
N2 N 1.0522(11) 0.8112(11) 1.2796(6) 0.043(2) Uani 1 1 d .
N3 N 0.7706(10) 1.6463(10) 0.5259(7) 0.028(2) Uani 1 1 d .
N4 N 0.9195(10) 1.5372(9) 0.6165(5) 0.0292(17) Uani 1 1 d .
N5 N -0.3317(12) 1.0212(12) -0.1501(7) 0.046(2) Uani 1 1 d .
N6 N -0.0875(11) 1.1400(10) -0.0582(6) 0.040(2) Uani 1 1 d .
N7 N 0.3852(12) 2.7195(12) 0.6962(7) 0.032(2) Uani 1 1 d .
N8 N 0.4131(11) 2.5255(9) 0.6050(6) 0.0312(18) Uani 1 1 d .
C1 C 1.0449(15) 0.8282(16) 1.4263(8) 0.051(3) Uani 1 1 d .
H1 H 1.0747 0.8404 1.4934 0.061 Uiso 1 1 calc R
C2 C 1.1368(16) 0.8243(16) 1.3723(8) 0.054(3) Uani 1 1 d .
H2 H 1.2434 0.8297 1.3940 0.065 Uiso 1 1 calc R
C3 C 0.9061(17) 0.8040(17) 1.2805(9) 0.060(4) Uani 1 1 d .
H3 H 0.8239 0.7950 1.2250 0.073 Uiso 1 1 calc R
C4 C 1.1118(15) 0.8119(15) 1.1967(7) 0.048(3) Uani 1 1 d .
C5 C 1.0021(18) 0.7558(18) 1.1023(9) 0.062(4) Uani 1 1 d .
H5 H 0.8941 0.7116 1.0911 0.075 Uiso 1 1 calc R
C6 C 1.0720(15) 0.7731(16) 1.0247(8) 0.055(3) Uani 1 1 d .
H6 H 1.0044 0.7487 0.9615 0.066 Uiso 1 1 calc R
C7 C 1.2222(14) 0.8200(14) 1.0381(7) 0.043(3) Uani 1 1 d D
C8 C 1.3254(16) 0.8700(15) 1.1345(8) 0.053(3) Uani 1 1 d .
H8 H 1.4337 0.9090 1.1443 0.064 Uiso 1 1 calc R
C9 C 1.2745(14) 0.8636(14) 1.2118(7) 0.048(3) Uani 1 1 d .
H9 H 1.3457 0.8929 1.2742 0.057 Uiso 1 1 calc R
C10 C 1.2924(13) 0.8431(13) 0.9558(7) 0.043(3) Uani 1 1 d D
C11 C 0.8360(14) 1.7382(12) 0.6170(8) 0.039(2) Uani 1 1 d .
H11 H 0.8198 1.8317 0.6368 0.047 Uiso 1 1 calc R
C12 C 0.9268(15) 1.6712(12) 0.6727(8) 0.043(3) Uani 1 1 d .
H12 H 0.9846 1.7092 0.7380 0.052 Uiso 1 1 calc R
C13 C 0.8271(13) 1.5276(12) 0.5286(8) 0.035(2) Uani 1 1 d .
H13 H 0.8046 1.4479 0.4756 0.043 Uiso 1 1 calc R
C14 C 0.9976(12) 1.4295(11) 0.6470(8) 0.030(2) Uani 1 1 d .
C15 C 1.0105(14) 1.3145(13) 0.5803(7) 0.039(2) Uani 1 1 d .
H15 H 0.9660 1.3045 0.5140 0.046 Uiso 1 1 calc R
C16 C 1.0933(14) 1.2118(12) 0.6157(9) 0.041(3) Uani 1 1 d .
H16 H 1.0973 1.1299 0.5723 0.049 Uiso 1 1 calc R
C17 C 1.1661(12) 1.2324(11) 0.7117(7) 0.030(2) Uani 1 1 d .
C18 C 1.1566(14) 1.3474(14) 0.7765(8) 0.044(3) Uani 1 1 d .
H18 H 1.2078 1.3591 0.8422 0.053 Uiso 1 1 calc R
C19 C 1.0731(15) 1.4478(12) 0.7478(7) 0.040(3) Uani 1 1 d .
H19 H 1.0665 1.5252 0.7933 0.048 Uiso 1 1 calc R
C20 C 1.2577(13) 1.1247(12) 0.7452(9) 0.035(2) Uani 1 1 d .
C21 C -0.2307(15) 0.9479(15) -0.1764(9) 0.056(3) Uani 1 1 d .
H21 H -0.2616 0.8619 -0.2265 0.067 Uiso 1 1 calc R
C22 C -0.0853(14) 1.0158(14) -0.1212(10) 0.052(3) Uani 1 1 d .
H22 H 0.0035 0.9858 -0.1239 0.062 Uiso 1 1 calc R
C23 C -0.2382(16) 1.1392(16) -0.0840(10) 0.058(3) Uani 1 1 d .
H23 H -0.2729 1.2165 -0.0570 0.069 Uiso 1 1 calc R
C24 C 0.0427(14) 1.2441(15) 0.0175(8) 0.047(3) Uani 1 1 d .
C25 C 0.1973(16) 1.2617(14) 0.0164(9) 0.051(3) Uani 1 1 d .
H25 H 0.2199 1.2077 -0.0342 0.061 Uiso 1 1 calc R
C26 C 0.3160(16) 1.3638(15) 0.0943(9) 0.053(3) Uani 1 1 d .
H26 H 0.4201 1.3781 0.0937 0.064 Uiso 1 1 calc R
C27 C 0.2930(14) 1.4451(15) 0.1718(8) 0.045(3) Uani 1 1 d .
C28 C 0.140(2) 1.4359(19) 0.1688(11) 0.077(5) Uani 1 1 d .
H28 H 0.1203 1.5002 0.2161 0.093 Uiso 1 1 calc R
C29 C 0.014(3) 1.330(3) 0.0952(19) 0.075(6) Uani 1 1 d .
H29 H -0.0892 1.3164 0.0973 0.108 Uiso 1 1 calc R
C30 C 0.4229(14) 1.5550(13) 0.2516(7) 0.038(2) Uani 1 1 d .
C31 C 0.3389(14) 2.7337(12) 0.6010(8) 0.041(3) Uani 1 1 d .
H31 H 0.2983 2.8102 0.5797 0.049 Uiso 1 1 calc R
C32 C 0.3612(17) 2.6226(14) 0.5457(9) 0.054(3) Uani 1 1 d .
H32 H 0.3457 2.6098 0.4792 0.065 Uiso 1 1 calc R
C33 C 0.4312(13) 2.5957(12) 0.6972(7) 0.031(2) Uani 1 1 d .
H33 H 0.4703 2.5611 0.7527 0.037 Uiso 1 1 calc R
C34 C 0.4640(13) 2.3945(13) 0.5772(8) 0.033(2) Uani 1 1 d .
C35 C 0.4179(16) 2.3291(14) 0.4769(8) 0.051(3) Uani 1 1 d .
H35 H 0.3516 2.3659 0.4325 0.061 Uiso 1 1 calc R
C36 C 0.470(2) 2.2133(15) 0.4457(9) 0.060(4) Uani 1 1 d .
H36 H 0.4507 2.1794 0.3794 0.081 Uiso 1 1 calc R
C37 C 0.5551(14) 2.1418(12) 0.5119(8) 0.040(2) Uani 1 1 d .
C38 C 0.5902(17) 2.2002(16) 0.6111(9) 0.050(3) Uani 1 1 d .
H38 H 0.6428 2.1551 0.6570 0.059 Uiso 1 1 calc R
C39 C 0.5421(15) 2.3333(14) 0.6404(7) 0.046(3) Uani 1 1 d .
H39 H 0.5679 2.3759 0.7062 0.055 Uiso 1 1 calc R
C40 C 0.5988(13) 2.0105(13) 0.4774(9) 0.040(3) Uani 1 1 d .
O1W O 0.6025(10) 1.6791(10) 0.0584(6) 0.050(2) Uani 1 1 d D
O2W O 1.5903(16) 1.4525(13) 0.8942(9) 0.078(3) Uani 1 1 d D
O3W O 0.7845(18) 2.2403(15) 0.3406(10) 0.102(4) Uani 1 1 d D
H1W1 H 0.596(11) 1.767(5) 0.079(6) 0.05(2) Uiso 1 1 d D
H2W1 H 0.60(2) 1.634(11) 0.106(6) 0.09(5) Uiso 1 1 d D
H1W2 H 1.587(15) 1.384(11) 0.929(8) 0.08(4) Uiso 1 1 d D
H2W2 H 1.53(2) 1.50(2) 0.911(15) 0.19(10) Uiso 1 1 d D
H1W3 H 0.795(12) 2.189(10) 0.288(5) 0.10(3) 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
N5 Cd1 N7 95.0(4) 1_756 1_635
N5 Cd1 O1 144.4(3) 1_756 .
N7 Cd1 O1 104.7(4) 1_635 .
N5 Cd1 O2 89.9(3) 1_756 .
N7 Cd1 O2 114.2(3) 1_635 .
O1 Cd1 O2 55.1(3) . .
N5 Cd1 O3 118.4(3) 1_756 .
N7 Cd1 O3 87.9(3) 1_635 .
O1 Cd1 O3 92.0(3) . .
O2 Cd1 O3 143.1(3) . .
N5 Cd1 O4 96.2(3) 1_756 .
N7 Cd1 O4 143.0(3) 1_635 .
O1 Cd1 O4 85.6(3) . .
O2 Cd1 O4 100.9(3) . .
O3 Cd1 O4 55.9(3) . .
N5 Cd1 C10 116.0(3) 1_756 .
N7 Cd1 C10 114.6(4) 1_635 .
O1 Cd1 C10 28.6(3) . .
O2 Cd1 C10 26.7(3) . .
O3 Cd1 C10 118.1(3) . .
O4 Cd1 C10 91.5(3) . .
N5 Cd1 C20 110.1(4) 1_756 .
N7 Cd1 C20 115.3(4) 1_635 .
O1 Cd1 C20 88.0(3) . .
O2 Cd1 C20 123.9(3) . .
O3 Cd1 C20 27.6(3) . .
O4 Cd1 C20 28.3(3) . .
C10 Cd1 C20 105.9(3) . .
N1 Cd2 N3 91.4(4) 1_564 .
N1 Cd2 O5 136.6(3) 1_564 .
N3 Cd2 O5 106.0(3) . .
N1 Cd2 O7 96.0(4) 1_564 .
N3 Cd2 O7 137.7(3) . .
O5 Cd2 O7 96.7(4) . .
N1 Cd2 O8 117.3(4) 1_564 .
N3 Cd2 O8 84.0(3) . .
O5 Cd2 O8 104.0(4) . .
O7 Cd2 O8 55.6(3) . .
N1 Cd2 O6 82.4(3) 1_564 .
N3 Cd2 O6 122.8(3) . .
O5 Cd2 O6 54.6(3) . .
O7 Cd2 O6 99.6(3) . .
O8 Cd2 O6 147.8(3) . .
N1 Cd2 C30 109.9(3) 1_564 .
N3 Cd2 C30 116.0(3) . .
O5 Cd2 C30 26.9(3) . .
O7 Cd2 C30 100.4(3) . .
O8 Cd2 C30 128.0(4) . .
O6 Cd2 C30 27.8(3) . .
N1 Cd2 C40 111.6(4) 1_564 .
N3 Cd2 C40 110.6(4) . .
O5 Cd2 C40 99.2(4) . .
O7 Cd2 C40 29.1(3) . .
O8 Cd2 C40 26.8(3) . .
O6 Cd2 C40 124.6(3) . .
C30 Cd2 C40 115.0(3) . .
C10 O1 Cd1 90.7(7) . .
C10 O2 Cd1 91.4(6) . .
C20 O3 Cd1 91.6(7) . .
C20 O4 Cd1 89.3(6) . .
C30 O5 Cd2 94.2(8) . .
C30 O6 Cd2 89.5(6) . .
C40 O7 Cd2 91.6(7) . .
C40 O8 Cd2 92.7(8) . .
C3 N1 C1 103.8(11) . .
C3 N1 Cd2 128.5(10) . 1_546
C1 N1 Cd2 126.3(8) . 1_546
C3 N2 C2 106.1(10) . .
C3 N2 C4 127.3(10) . .
C2 N2 C4 126.6(10) . .
C13 N3 C11 106.0(9) . .
C13 N3 Cd2 133.8(8) . .
C11 N3 Cd2 117.3(7) . .
C13 N4 C12 107.0(9) . .
C13 N4 C14 126.8(9) . .
C12 N4 C14 126.2(8) . .
C23 N5 C21 103.8(11) . .
C23 N5 Cd1 128.9(9) . 1_354
C21 N5 Cd1 125.8(8) . 1_354
C23 N6 C22 104.5(9) . .
C23 N6 C24 128.3(10) . .
C22 N6 C24 127.2(10) . .
C33 N7 C31 107.7(9) . .
C33 N7 Cd1 134.8(8) . 1_475
C31 N7 Cd1 116.5(7) . 1_475
C33 N8 C32 105.5(9) . .
C33 N8 C34 126.1(9) . .
C32 N8 C34 127.5(8) . .
C2 C1 N1 107.9(10) . .
C2 C1 H1 126.0 . .
N1 C1 H1 126.0 . .
C1 C2 N2 108.6(11) . .
C1 C2 H2 125.7 . .
N2 C2 H2 125.7 . .
N1 C3 N2 113.6(11) . .
N1 C3 H3 123.2 . .
N2 C3 H3 123.2 . .
C9 C4 C5 121.8(11) . .
C9 C4 N2 119.5(9) . .
C5 C4 N2 118.7(11) . .
C4 C5 C6 114.4(12) . .
C4 C5 H5 122.8 . .
C6 C5 H5 122.8 . .
C7 C6 C5 123.8(11) . .
C7 C6 H6 118.1 . .
C5 C6 H6 118.1 . .
C6 C7 C8 118.5(10) . .
C6 C7 C10 122.8(10) . .
C8 C7 C10 118.3(10) . .
C9 C8 C7 123.0(12) . .
C9 C8 H8 118.5 . .
C7 C8 H8 118.5 . .
C8 C9 C4 118.2(10) . .
C8 C9 H9 120.9 . .
C4 C9 H9 120.9 . .
O2 C10 O1 121.9(10) . .
O2 C10 C7 121.8(9) . .
O1 C10 C7 116.3(10) . .
O2 C10 Cd1 61.9(6) . .
O1 C10 Cd1 60.7(6) . .
C7 C10 Cd1 171.6(8) . .
C12 C11 N3 108.5(9) . .
C12 C11 H11 125.7 . .
N3 C11 H11 125.7 . .
C11 C12 N4 107.5(9) . .
C11 C12 H12 126.3 . .
N4 C12 H12 126.3 . .
N4 C13 N3 111.0(10) . .
N4 C13 H13 124.5 . .
N3 C13 H13 124.5 . .
C15 C14 N4 121.3(10) . .
C15 C14 C19 119.9(10) . .
N4 C14 C19 118.6(9) . .
C14 C15 C16 118.5(9) . .
C14 C15 H15 120.7 . .
C16 C15 H15 120.7 . .
C17 C16 C15 120.6(10) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 120.7(9) . .
C16 C17 C20 118.6(9) . .
C18 C17 C20 120.7(9) . .
C17 C18 C19 122.0(10) . .
C17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
C18 C19 C14 118.2(9) . .
C18 C19 H19 120.9 . .
C14 C19 H19 120.9 . .
O3 C20 O4 123.1(9) . .
O3 C20 C17 119.6(10) . .
O4 C20 C17 117.2(9) . .
O3 C20 Cd1 60.8(5) . .
O4 C20 Cd1 62.4(5) . .
C17 C20 Cd1 175.3(7) . .
C22 C21 N5 110.5(10) . .
C22 C21 H21 124.8 . .
N5 C21 H21 124.8 . .
C21 C22 N6 107.3(10) . .
C21 C22 H22 126.3 . .
N6 C22 H22 126.3 . .
N5 C23 N6 113.6(11) . .
N5 C23 H23 123.2 . .
N6 C23 H23 123.2 . .
C25 C24 C29 119.6(15) . .
C25 C24 N6 120.9(10) . .
C29 C24 N6 119.4(14) . .
C26 C25 C24 116.6(11) . .
C26 C25 H25 121.7 . .
C24 C25 H25 121.7 . .
C27 C26 C25 125.3(12) . .
C27 C26 H26 117.3 . .
C25 C26 H26 117.3 . .
C26 C27 C28 117.7(12) . .
C26 C27 C30 123.2(11) . .
C28 C27 C30 118.7(11) . .
C27 C28 C29 120.1(16) . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 C24 120(2) . .
C28 C29 H29 119.9 . .
C24 C29 H29 119.9 . .
O5 C30 O6 121.5(10) . .
O5 C30 C27 119.7(10) . .
O6 C30 C27 118.8(9) . .
O5 C30 Cd2 59.0(6) . .
O6 C30 Cd2 62.7(6) . .
C27 C30 Cd2 178.0(8) . .
C32 C31 N7 109.1(10) . .
C32 C31 H31 125.5 . .
N7 C31 H31 125.5 . .
C31 C32 N8 107.6(10) . .
C31 C32 H32 126.2 . .
N8 C32 H32 126.2 . .
N7 C33 N8 109.8(9) . .
N7 C33 H33 125.1 . .
N8 C33 H33 125.1 . .
C39 C34 C35 120.5(12) . .
C39 C34 N8 122.6(10) . .
C35 C34 N8 116.8(10) . .
C36 C35 C34 119.8(11) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C35 C36 C37 121.4(11) . .
C35 C36 H36 119.3 . .
C37 C36 H36 119.3 . .
C38 C37 C36 118.1(11) . .
C38 C37 C40 121.2(11) . .
C36 C37 C40 120.7(10) . .
C37 C38 C39 118.0(11) . .
C37 C38 H38 121.0 . .
C39 C38 H38 121.0 . .
C34 C39 C38 121.8(10) . .
C34 C39 H39 119.1 . .
C38 C39 H39 119.1 . .
O8 C40 O7 119.0(11) . .
O8 C40 C37 121.2(11) . .
O7 C40 C37 119.5(10) . .
O8 C40 Cd2 60.5(6) . .
O7 C40 Cd2 59.3(6) . .
C37 C40 Cd2 176.2(8) . .
H1W1 O1W H2W1 104(9) . .
H1W2 O2W H2W2 102(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N5 2.256(11) 1_756
Cd1 N7 2.268(10) 1_635
Cd1 O1 2.333(11) .
Cd1 O2 2.360(8) .
Cd1 O3 2.362(8) .
Cd1 O4 2.397(8) .
Cd1 C10 2.674(10) .
Cd1 C20 2.705(10) .
Cd2 N1 2.259(12) 1_564
Cd2 N3 2.276(10) .
Cd2 O5 2.337(10) .
Cd2 O7 2.347(9) .
Cd2 O8 2.377(10) .
Cd2 O6 2.417(8) .
Cd2 C30 2.720(11) .
Cd2 C40 2.728(11) .
O1 C10 1.279(13) .
O2 C10 1.203(14) .
O3 C20 1.254(13) .
O4 C20 1.282(14) .
O5 C30 1.232(13) .
O6 C30 1.270(14) .
O7 C40 1.327(15) .
O8 C40 1.231(14) .
N1 C3 1.266(17) .
N1 C1 1.434(16) .
N1 Cd2 2.259(12) 1_546
N2 C3 1.325(17) .
N2 C2 1.347(14) .
N2 C4 1.450(14) .
N3 C13 1.324(15) .
N3 C11 1.366(14) .
N4 C13 1.320(14) .
N4 C12 1.361(14) .
N4 C14 1.418(13) .
N5 C23 1.289(16) .
N5 C21 1.372(16) .
N5 Cd1 2.256(11) 1_354
N6 C23 1.330(16) .
N6 C22 1.373(15) .
N6 C24 1.419(14) .
N7 C33 1.313(15) .
N7 C31 1.379(14) .
N7 Cd1 2.268(10) 1_475
N8 C33 1.360(13) .
N8 C32 1.412(13) .
N8 C34 1.444(15) .
C1 C2 1.296(18) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C9 1.391(17) .
C4 C5 1.415(17) .
C5 C6 1.445(18) .
C5 H5 0.9300 .
C6 C7 1.285(17) .
C6 H6 0.9300 .
C7 C8 1.414(15) .
C7 C10 1.518(13) .
C8 C9 1.331(16) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C11 C12 1.335(15) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.386(15) .
C14 C19 1.421(15) .
C15 C16 1.425(16) .
C15 H15 0.9300 .
C16 C17 1.351(16) .
C16 H16 0.9300 .
C17 C18 1.355(15) .
C17 C20 1.506(13) .
C18 C19 1.384(15) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C21 C22 1.303(18) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.387(17) .
C24 C29 1.41(3) .
C25 C26 1.382(18) .
C25 H25 0.9300 .
C26 C27 1.362(17) .
C26 H26 0.9300 .
C27 C28 1.37(2) .
C27 C30 1.466(16) .
C28 C29 1.39(3) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C31 C32 1.306(16) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C39 1.299(17) .
C34 C35 1.413(15) .
C35 C36 1.346(17) .
C35 H35 0.9300 .
C36 C37 1.420(16) .
C36 H36 0.9300 .
C37 C38 1.395(17) .
C37 C40 1.434(15) .
C38 C39 1.451(17) .
C38 H38 0.9300 .
C39 H39 0.9300 .
O1W H1W1 0.85(6) .
O1W H2W1 0.86(9) .
O2W H1W2 0.86(11) .
O2W H2W2 0.9(2) .
O3W H1W3 0.89(9) .
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
N5 Cd1 O1 C10 -6.7(10) 1_756
N7 Cd1 O1 C10 114.8(7) 1_635
O2 Cd1 O1 C10 5.3(6) .
O3 Cd1 O1 C10 -156.8(7) .
O4 Cd1 O1 C10 -101.3(7) .
C20 Cd1 O1 C10 -129.5(7) .
N5 Cd1 O2 C10 167.4(7) 1_756
N7 Cd1 O2 C10 -97.1(8) 1_635
O1 Cd1 O2 C10 -5.6(7) .
O3 Cd1 O2 C10 25.1(10) .
O4 Cd1 O2 C10 71.1(7) .
C20 Cd1 O2 C10 53.0(8) .
N5 Cd1 O3 C20 -79.0(7) 1_756
N7 Cd1 O3 C20 -173.6(7) 1_635
O1 Cd1 O3 C20 81.8(7) .
O2 Cd1 O3 C20 56.9(8) .
O4 Cd1 O3 C20 -1.6(6) .
C10 Cd1 O3 C20 69.4(7) .
N5 Cd1 O4 C20 121.8(6) 1_756
N7 Cd1 O4 C20 14.9(9) 1_635
O1 Cd1 O4 C20 -93.9(6) .
O2 Cd1 O4 C20 -147.0(6) .
O3 Cd1 O4 C20 1.6(6) .
C10 Cd1 O4 C20 -121.8(6) .
N1 Cd2 O5 C30 -6.5(11) 1_564
N3 Cd2 O5 C30 -116.4(8) .
O7 Cd2 O5 C30 99.7(8) .
O8 Cd2 O5 C30 155.9(7) .
O6 Cd2 O5 C30 2.8(7) .
C40 Cd2 O5 C30 129.0(8) .
N1 Cd2 O6 C30 170.9(7) 1_564
N3 Cd2 O6 C30 84.2(7) .
O5 Cd2 O6 C30 -2.7(7) .
O7 Cd2 O6 C30 -94.2(7) .
O8 Cd2 O6 C30 -58.0(9) .
C40 Cd2 O6 C30 -78.0(7) .
N1 Cd2 O7 C40 -124.8(7) 1_564
N3 Cd2 O7 C40 -26.1(9) .
O5 Cd2 O7 C40 96.7(7) .
O8 Cd2 O7 C40 -5.6(6) .
O6 Cd2 O7 C40 151.9(6) .
C30 Cd2 O7 C40 123.7(7) .
N1 Cd2 O8 C40 83.9(9) 1_564
N3 Cd2 O8 C40 172.4(8) .
O5 Cd2 O8 C40 -82.5(8) .
O7 Cd2 O8 C40 6.1(7) .
O6 Cd2 O8 C40 -38.8(11) .
C30 Cd2 O8 C40 -69.0(9) .
N1 Cd2 N3 C13 -62.9(10) 1_564
O5 Cd2 N3 C13 76.9(10) .
O7 Cd2 N3 C13 -163.4(9) .
O8 Cd2 N3 C13 179.8(11) .
O6 Cd2 N3 C13 19.0(11) .
C30 Cd2 N3 C13 50.1(11) .
C40 Cd2 N3 C13 -176.6(10) .
N1 Cd2 N3 C11 94.7(8) 1_564
O5 Cd2 N3 C11 -125.6(8) .
O7 Cd2 N3 C11 -5.9(10) .
O8 Cd2 N3 C11 -22.7(8) .
O6 Cd2 N3 C11 176.5(7) .
C30 Cd2 N3 C11 -152.4(8) .
C40 Cd2 N3 C11 -19.1(9) .
C3 N1 C1 C2 -2.5(16) .
Cd2 N1 C1 C2 164.9(10) 1_546
N1 C1 C2 N2 2.4(16) .
C3 N2 C2 C1 -1.3(16) .
C4 N2 C2 C1 176.1(12) .
C1 N1 C3 N2 1.7(17) .
Cd2 N1 C3 N2 -165.3(9) 1_546
C2 N2 C3 N1 -0.4(18) .
C4 N2 C3 N1 -177.8(12) .
C3 N2 C4 C9 161.5(14) .
C2 N2 C4 C9 -15.4(19) .
C3 N2 C4 C5 -20(2) .
C2 N2 C4 C5 163.0(14) .
C9 C4 C5 C6 -6(2) .
N2 C4 C5 C6 175.2(12) .
C4 C5 C6 C7 7(2) .
C5 C6 C7 C8 -5(2) .
C5 C6 C7 C10 -177.5(12) .
C6 C7 C8 C9 3(2) .
C10 C7 C8 C9 175.8(12) .
C7 C8 C9 C4 -3(2) .
C5 C4 C9 C8 5(2) .
N2 C4 C9 C8 -176.8(12) .
Cd1 O2 C10 O1 10.0(12) .
Cd1 O2 C10 C7 -171.4(10) .
Cd1 O1 C10 O2 -10.1(12) .
Cd1 O1 C10 C7 171.2(9) .
C6 C7 C10 O2 -170.7(13) .
C8 C7 C10 O2 17.2(17) .
C6 C7 C10 O1 8.0(18) .
C8 C7 C10 O1 -164.0(11) .
N5 Cd1 C10 O2 -14.0(8) 1_756
N7 Cd1 C10 O2 95.3(7) 1_635
O1 Cd1 C10 O2 170.3(12) .
O3 Cd1 C10 O2 -163.2(7) .
O4 Cd1 C10 O2 -111.7(7) .
C20 Cd1 C10 O2 -136.4(7) .
N5 Cd1 C10 O1 175.7(7) 1_756
N7 Cd1 C10 O1 -75.0(8) 1_635
O2 Cd1 C10 O1 -170.3(12) .
O3 Cd1 C10 O1 26.5(8) .
O4 Cd1 C10 O1 78.0(7) .
C20 Cd1 C10 O1 53.3(7) .
C13 N3 C11 C12 -1.4(13) .
Cd2 N3 C11 C12 -164.7(8) .
N3 C11 C12 N4 0.3(13) .
C13 N4 C12 C11 0.9(13) .
C14 N4 C12 C11 -179.5(10) .
C12 N4 C13 N3 -1.8(13) .
C14 N4 C13 N3 178.6(9) .
C11 N3 C13 N4 2.0(13) .
Cd2 N3 C13 N4 161.3(7) .
C13 N4 C14 C15 13.7(16) .
C12 N4 C14 C15 -165.8(11) .
C13 N4 C14 C19 -170.7(10) .
C12 N4 C14 C19 9.8(16) .
N4 C14 C15 C16 178.7(10) .
C19 C14 C15 C16 3.2(17) .
C14 C15 C16 C17 -4.1(17) .
C15 C16 C17 C18 2.6(17) .
C15 C16 C17 C20 -177.6(10) .
C16 C17 C18 C19 0.0(18) .
C20 C17 C18 C19 -179.9(11) .
C17 C18 C19 C14 -0.9(18) .
C15 C14 C19 C18 -0.8(17) .
N4 C14 C19 C18 -176.4(10) .
Cd1 O3 C20 O4 3.0(11) .
Cd1 O3 C20 C17 -174.7(8) .
Cd1 O4 C20 O3 -2.9(11) .
Cd1 O4 C20 C17 174.8(8) .
C16 C17 C20 O3 -13.8(15) .
C18 C17 C20 O3 166.1(11) .
C16 C17 C20 O4 168.5(10) .
C18 C17 C20 O4 -11.7(15) .
N5 Cd1 C20 O3 113.1(6) 1_756
N7 Cd1 C20 O3 7.1(7) 1_635
O1 Cd1 C20 O3 -98.3(7) .
O2 Cd1 C20 O3 -142.7(6) .
O4 Cd1 C20 O3 177.2(10) .
C10 Cd1 C20 O3 -120.8(6) .
N5 Cd1 C20 O4 -64.1(7) 1_756
N7 Cd1 C20 O4 -170.1(6) 1_635
O1 Cd1 C20 O4 84.5(6) .
O2 Cd1 C20 O4 40.1(7) .
O3 Cd1 C20 O4 -177.2(10) .
C10 Cd1 C20 O4 62.0(7) .
C23 N5 C21 C22 5.0(16) .
Cd1 N5 C21 C22 -161.5(9) 1_354
N5 C21 C22 N6 -1.7(16) .
C23 N6 C22 C21 -2.2(15) .
C24 N6 C22 C21 177.4(12) .
C21 N5 C23 N6 -6.6(16) .
Cd1 N5 C23 N6 159.3(8) 1_354
C22 N6 C23 N5 5.7(16) .
C24 N6 C23 N5 -173.9(11) .
C23 N6 C24 C25 -158.8(13) .
C22 N6 C24 C25 21.7(19) .
C23 N6 C24 C29 21(2) .
C22 N6 C24 C29 -158.0(18) .
C29 C24 C25 C26 1(2) .
N6 C24 C25 C26 -178.9(11) .
C24 C25 C26 C27 1(2) .
C25 C26 C27 C28 -6(2) .
C25 C26 C27 C30 -178.5(12) .
C26 C27 C28 C29 9(3) .
C30 C27 C28 C29 -178.5(19) .
C27 C28 C29 C24 -7(4) .
C25 C24 C29 C28 2(3) .
N6 C24 C29 C28 -178.3(19) .
Cd2 O5 C30 O6 -5.0(12) .
Cd2 O5 C30 C27 178.3(9) .
Cd2 O6 C30 O5 4.8(12) .
Cd2 O6 C30 C27 -178.5(9) .
C26 C27 C30 O5 -159.9(13) .
C28 C27 C30 O5 27.7(19) .
C26 C27 C30 O6 23.3(18) .
C28 C27 C30 O6 -149.0(14) .
N1 Cd2 C30 O5 175.3(8) 1_564
N3 Cd2 C30 O5 73.4(8) .
O7 Cd2 C30 O5 -84.4(8) .
O8 Cd2 C30 O5 -30.2(9) .
O6 Cd2 C30 O5 -175.2(12) .
C40 Cd2 C30 O5 -57.9(9) .
N1 Cd2 C30 O6 -9.5(8) 1_564
N3 Cd2 C30 O6 -111.4(7) .
O5 Cd2 C30 O6 175.2(12) .
O7 Cd2 C30 O6 90.8(7) .
O8 Cd2 C30 O6 145.0(6) .
C40 Cd2 C30 O6 117.3(7) .
C33 N7 C31 C32 -1.9(15) .
Cd1 N7 C31 C32 169.0(10) 1_475
N7 C31 C32 N8 4.3(15) .
C33 N8 C32 C31 -5.0(15) .
C34 N8 C32 C31 -174.9(11) .
C31 N7 C33 N8 -1.4(13) .
Cd1 N7 C33 N8 -169.8(8) 1_475
C32 N8 C33 N7 3.9(13) .
C34 N8 C33 N7 174.0(9) .
C33 N8 C34 C39 -3.6(17) .
C32 N8 C34 C39 164.3(13) .
C33 N8 C34 C35 173.2(11) .
C32 N8 C34 C35 -18.9(17) .
C39 C34 C35 C36 -8(2) .
N8 C34 C35 C36 175.6(13) .
C34 C35 C36 C37 8(2) .
C35 C36 C37 C38 -3(2) .
C35 C36 C37 C40 174.8(14) .
C36 C37 C38 C39 -2(2) .
C40 C37 C38 C39 -180.0(12) .
C35 C34 C39 C38 2(2) .
N8 C34 C39 C38 179.0(11) .
C37 C38 C39 C34 2(2) .
Cd2 O8 C40 O7 -10.2(11) .
Cd2 O8 C40 C37 176.1(9) .
Cd2 O7 C40 O8 10.3(12) .
Cd2 O7 C40 C37 -175.9(9) .
C38 C37 C40 O8 13.5(18) .
C36 C37 C40 O8 -164.6(13) .
C38 C37 C40 O7 -160.2(12) .
C36 C37 C40 O7 21.7(18) .
N1 Cd2 C40 O8 -108.2(8) 1_564
N3 Cd2 C40 O8 -8.0(8) .
O5 Cd2 C40 O8 103.0(8) .
O7 Cd2 C40 O8 -169.6(12) .
O6 Cd2 C40 O8 156.0(7) .
C30 Cd2 C40 O8 125.8(8) .
N1 Cd2 C40 O7 61.4(7) 1_564
N3 Cd2 C40 O7 161.6(7) .
O5 Cd2 C40 O7 -87.4(7) .
O8 Cd2 C40 O7 169.6(12) .
O6 Cd2 C40 O7 -34.3(8) .
C30 Cd2 C40 O7 -64.6(7) .
