#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/60/4506085.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_4506085
loop_
_publ_author_name
'Luo, Li'
'Wang, Peng'
'Xu, Guan-Cheng'
'Liu, Qing'
'Chen, Kai'
'Lu, Yi'
'Zhao, Yue'
'Sun, Wei-Yin'
_publ_section_title
;
 Zinc(II) and Cadmium(II) Complexes with Rigid
 3,3′,5,5′-Tetra(1H-imidazol-1-yl)-1,1′-biphenyl and
 Varied Carboxylate Ligands
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2634
_journal_paper_doi               10.1021/cg300220q
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C44 H42 Cd2 N8 O8, 4(O)'
_chemical_formula_sum            'C44 H42 Cd2 N8 O12'
_chemical_formula_weight         1099.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 99.301(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.542(5)
_cell_length_b                   13.6415(15)
_cell_length_c                   15.2419(16)
_cell_measurement_reflns_used    4518
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.61
_cell_volume                     8729.1(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23791
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.8338
_exptl_absorpt_correction_T_min  0.8022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADBAS (Bruker,2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.687
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8490
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0904P)²+51.4690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                6625
_reflns_number_total             8490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300220q_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        8729.1(16)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4506085
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.032470(10) 0.24529(3) 0.35258(3) 0.02912(17) Uani 1 1 d .
Cd2 Cd 0.218033(10) 1.23383(3) 0.38989(3) 0.03062(18) Uani 1 1 d .
C1 C 0.20953(16) 0.7333(5) 0.3820(5) 0.0342(14) Uani 1 1 d .
H1 H 0.2315 0.7314 0.3855 0.041 Uiso 1 1 calc R
C2 C 0.19123(14) 0.6481(5) 0.3741(4) 0.0329(14) Uani 1 1 d .
C3 C 0.15858(14) 0.6495(5) 0.3711(4) 0.0311(13) Uani 1 1 d .
H3 H 0.1471 0.5912 0.3668 0.037 Uiso 1 1 calc R
C4 C 0.14314(14) 0.7386(4) 0.3746(4) 0.0267(13) Uani 1 1 d .
C5 C 0.16059(14) 0.8253(4) 0.3797(4) 0.0296(13) Uani 1 1 d .
H5 H 0.1503 0.8855 0.3798 0.036 Uiso 1 1 calc R
C6 C 0.19328(14) 0.8213(4) 0.3845(4) 0.0277(13) Uani 1 1 d .
C7 C 0.10756(14) 0.7417(4) 0.3685(4) 0.0267(13) Uani 1 1 d .
C8 C 0.09061(14) 0.6547(4) 0.3731(4) 0.0305(13) Uani 1 1 d .
H8 H 0.1014 0.5953 0.3820 0.037 Uiso 1 1 calc R
C9 C 0.05750(13) 0.6570(4) 0.3646(4) 0.0287(13) Uani 1 1 d .
C10 C 0.04130(15) 0.7446(4) 0.3573(4) 0.0300(13) Uani 1 1 d .
H10 H 0.0192 0.7459 0.3527 0.036 Uiso 1 1 calc R
C11 C 0.05829(13) 0.8305(4) 0.3570(4) 0.0271(12) Uani 1 1 d .
C12 C 0.09113(14) 0.8307(4) 0.3614(4) 0.0297(13) Uani 1 1 d .
H12 H 0.1021 0.8894 0.3596 0.036 Uiso 1 1 calc R
C21 C 0.1353(3) 0.4651(9) 0.6616(7) 0.096(4) Uani 1 1 d .
H32 H 0.1379 0.5325 0.6688 0.115 Uiso 1 1 calc R
C22 C 0.1610(3) 0.4049(10) 0.6579(7) 0.084(3) Uani 1 1 d .
H31 H 0.1812 0.4327 0.6631 0.100 Uiso 1 1 calc R
C23 C 0.15817(18) 0.3100(8) 0.6473(5) 0.055(2) Uani 1 1 d .
C24 C 0.12907(19) 0.2677(7) 0.6424(5) 0.052(2) Uani 1 1 d .
H28 H 0.1274 0.1998 0.6393 0.062 Uiso 1 1 calc R
C25 C 0.1018(2) 0.3230(9) 0.6419(5) 0.068(3) Uani 1 1 d .
C26 C 0.1062(3) 0.4234(11) 0.6544(7) 0.095(4) Uani 1 1 d .
H29 H 0.0886 0.4628 0.6579 0.114 Uiso 1 1 calc R
C31 C -0.1090(3) 0.0269(9) 0.4377(6) 0.085(3) Uani 1 1 d .
H37 H -0.1046 -0.0381 0.4538 0.102 Uiso 1 1 calc R
C32 C -0.1409(2) 0.0625(9) 0.4222(6) 0.078(3) Uani 1 1 d .
H38 H -0.1577 0.0197 0.4252 0.094 Uiso 1 1 calc R
C33 C -0.14704(18) 0.1601(8) 0.4026(5) 0.057(2) Uani 1 1 d U
C34 C -0.12150(19) 0.2214(7) 0.3993(5) 0.052(2) Uani 1 1 d .
H40 H -0.1251 0.2880 0.3892 0.063 Uiso 1 1 calc R
C35 C -0.09075(17) 0.1859(7) 0.4105(5) 0.050(2) Uani 1 1 d .
C36 C -0.0849(2) 0.0905(8) 0.4284(5) 0.064(2) Uani 1 1 d .
H36 H -0.0641 0.0674 0.4347 0.077 Uiso 1 1 calc R
C101 C 0.19778(15) 0.4663(5) 0.3875(5) 0.0374(15) Uani 1 1 d .
H15 H 0.1794 0.4536 0.4112 0.045 Uiso 1 1 calc R
C102 C 0.24092(17) 0.4465(5) 0.3340(6) 0.052(2) Uani 1 1 d .
H14 H 0.2581 0.4167 0.3138 0.062 Uiso 1 1 calc R
C103 C 0.23495(16) 0.5446(5) 0.3320(6) 0.051(2) Uani 1 1 d .
H13 H 0.2471 0.5935 0.3114 0.062 Uiso 1 1 calc R
C201 C 0.04939(16) 0.4761(5) 0.3483(5) 0.0390(16) Uani 1 1 d .
H22 H 0.0690 0.4615 0.3317 0.047 Uiso 1 1 calc R
C202 C 0.00300(19) 0.4625(6) 0.3831(7) 0.070(3) Uani 1 1 d .
H24 H -0.0160 0.4354 0.3942 0.085 Uiso 1 1 calc R
C203 C 0.01081(18) 0.5585(6) 0.3906(7) 0.065(3) Uani 1 1 d .
H23 H -0.0016 0.6085 0.4085 0.077 Uiso 1 1 calc R
C231 C 0.1874(2) 0.2506(9) 0.6456(6) 0.077(3) Uani 1 1 d U
H33A H 0.1831 0.1839 0.6622 0.092 Uiso 1 1 calc R
H33B H 0.2041 0.2760 0.6906 0.092 Uiso 1 1 calc R
C232 C 0.19954(18) 0.2477(7) 0.5594(6) 0.050(2) Uani 1 1 d U
C251 C 0.0686(2) 0.2758(10) 0.6287(6) 0.082(3) Uani 1 1 d U
H26A H 0.0703 0.2131 0.6591 0.099 Uiso 1 1 calc R
H26B H 0.0547 0.3170 0.6574 0.099 Uiso 1 1 calc R
C252 C 0.05332(19) 0.2596(8) 0.5359(5) 0.060(2) Uani 1 1 d U
C301 C 0.01193(17) 0.9320(6) 0.3837(6) 0.060(3) Uani 1 1 d .
H21 H -0.0013 0.8827 0.3990 0.072 Uiso 1 1 calc R
C302 C 0.00628(17) 1.0289(6) 0.3814(6) 0.054(2) Uani 1 1 d U
H20 H -0.0119 1.0579 0.3962 0.065 Uiso 1 1 calc R
C303 C 0.05188(15) 1.0123(5) 0.3412(5) 0.0341(14) Uani 1 1 d .
H19 H 0.0712 1.0261 0.3227 0.041 Uiso 1 1 calc R
C331 C -0.18092(19) 0.1954(9) 0.3871(6) 0.074(3) Uani 1 1 d U
H41A H -0.1819 0.2566 0.4189 0.089 Uiso 1 1 calc R
H41B H -0.1939 0.1480 0.4126 0.089 Uiso 1 1 calc R
C332 C -0.19528(17) 0.2112(7) 0.2914(5) 0.053(2) Uani 1 1 d U
C351 C -0.0629(2) 0.2529(8) 0.4035(6) 0.064(3) Uani 1 1 d .
H34A H -0.0691 0.3196 0.4145 0.077 Uiso 1 1 calc R
H34B H -0.0454 0.2354 0.4498 0.077 Uiso 1 1 calc R
C352 C -0.05132(17) 0.2496(6) 0.3150(5) 0.0413(17) Uani 1 1 d .
C401 C 0.20105(17) 1.0013(5) 0.3871(6) 0.053(2) Uani 1 1 d .
H18 H 0.1796 1.0181 0.3759 0.063 Uiso 1 1 calc R
C402 C 0.25111(18) 1.0156(6) 0.4138(7) 0.060(2) Uani 1 1 d .
H17 H 0.2714 1.0427 0.4244 0.072 Uiso 1 1 calc R
C403 C 0.24437(17) 0.9172(6) 0.4098(7) 0.071(3) Uani 1 1 d .
H16 H 0.2589 0.8657 0.4177 0.085 Uiso 1 1 calc R
N11 N 0.20716(12) 0.5570(4) 0.3666(4) 0.0364(13) Uani 1 1 d .
N12 N 0.21782(13) 0.3984(4) 0.3700(4) 0.0421(14) Uani 1 1 d .
N21 N 0.04009(12) 0.5687(4) 0.3672(4) 0.0345(12) Uani 1 1 d .
N22 N 0.02772(14) 0.4109(4) 0.3563(4) 0.0435(15) Uani 1 1 d .
N31 N 0.04167(12) 0.9209(4) 0.3582(4) 0.0328(12) Uani 1 1 d .
N32 N 0.03052(13) 1.0791(4) 0.3547(4) 0.0425(15) Uani 1 1 d U
N41 N 0.21177(12) 0.9104(4) 0.3918(4) 0.0348(13) Uani 1 1 d .
N42 N 0.22459(14) 1.0652(4) 0.4003(4) 0.0451(15) Uani 1 1 d .
O1 O 0.22745(12) 0.2546(4) 0.5568(4) 0.0562(15) Uani 1 1 d .
O2 O 0.18106(16) 0.2415(7) 0.4888(4) 0.095(3) Uani 1 1 d .
O3 O 0.07058(13) 0.2574(6) 0.4757(4) 0.071(2) Uani 1 1 d .
O4 O 0.02393(13) 0.2502(4) 0.5193(4) 0.0545(15) Uani 1 1 d .
O5 O -0.02323(12) 0.2406(4) 0.3119(4) 0.0472(13) Uani 1 1 d .
O6 O -0.07107(15) 0.2552(6) 0.2439(4) 0.082(3) Uani 1 1 d .
O7 O -0.17786(11) 0.2055(5) 0.2308(3) 0.0561(15) Uani 1 1 d .
O8 O -0.22460(12) 0.2257(4) 0.2728(4) 0.0491(13) Uani 1 1 d .
O1W O 0.12524(15) 0.4406(5) 0.4383(5) 0.082(2) Uani 1 1 d .
O2W O 0.37136(15) 0.8374(6) 0.2098(4) 0.0776(19) Uani 1 1 d .
O3W O 0.37497(13) 0.5428(5) 0.1988(4) 0.0689(17) Uani 1 1 d .
O4W O 0.37619(15) 0.6594(6) 0.0585(5) 0.081(2) 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'
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
N32 Cd1 N22 172.1(2) 1_545 .
N32 Cd1 O3 94.8(2) 1_545 .
N22 Cd1 O3 87.8(3) . .
N32 Cd1 O5 86.49(19) 1_545 .
N22 Cd1 O5 86.8(2) . .
O3 Cd1 O5 140.5(2) . .
N32 Cd1 O6 95.5(2) 1_545 2
N22 Cd1 O6 91.8(3) . 2
O3 Cd1 O6 92.0(2) . 2
O5 Cd1 O6 127.3(2) . 2
N32 Cd1 O5 89.3(2) 1_545 2
N22 Cd1 O5 92.9(2) . 2
O3 Cd1 O5 144.24(18) . 2
O5 Cd1 O5 75.2(2) . 2
O6 Cd1 O5 52.25(19) 2 2
N32 Cd1 O4 90.06(19) 1_545 .
N22 Cd1 O4 85.6(2) . .
O3 Cd1 O4 52.57(18) . .
O5 Cd1 O4 87.98(18) . .
O6 Cd1 O4 144.5(2) 2 .
O5 Cd1 O4 163.13(18) 2 .
N12 Cd2 N42 171.8(2) 1_565 .
N12 Cd2 O7 94.1(2) 1_565 2_565
N42 Cd2 O7 87.4(2) . 2_565
N12 Cd2 O1 87.8(2) 1_565 7_566
N42 Cd2 O1 86.7(2) . 7_566
O7 Cd2 O1 147.7(2) 2_565 7_566
N12 Cd2 O2 93.0(3) 1_565 1_565
N42 Cd2 O2 94.9(3) . 1_565
O7 Cd2 O2 91.9(2) 2_565 1_565
O1 Cd2 O2 120.3(2) 7_566 1_565
N12 Cd2 O1 91.2(2) 1_565 1_565
N42 Cd2 O1 92.5(2) . 1_565
O7 Cd2 O1 142.15(17) 2_565 1_565
O1 Cd2 O1 69.9(2) 7_566 1_565
O2 Cd2 O1 50.4(2) 1_565 1_565
N12 Cd2 O8 84.9(2) 1_565 2_565
N42 Cd2 O8 89.6(2) . 2_565
O7 Cd2 O8 53.51(17) 2_565 2_565
O1 Cd2 O8 94.73(19) 7_566 2_565
O2 Cd2 O8 144.9(2) 1_565 2_565
O1 Cd2 O8 164.26(18) 1_565 2_565
C6 C1 C2 116.7(6) . .
C6 C1 H1 121.6 . .
C2 C1 H1 121.6 . .
C3 C2 C1 122.4(6) . .
C3 C2 N11 119.8(6) . .
C1 C2 N11 117.9(5) . .
C2 C3 C4 119.4(6) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C4 C5 119.7(6) . .
C3 C4 C7 120.1(5) . .
C5 C4 C7 120.2(5) . .
C6 C5 C4 119.5(6) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 C1 122.3(6) . .
C5 C6 N41 120.2(5) . .
C1 C6 N41 117.6(5) . .
C12 C7 C8 119.1(6) . .
C12 C7 C4 121.1(5) . .
C8 C7 C4 119.8(5) . .
C9 C8 C7 119.9(5) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C8 120.8(6) . .
C10 C9 N21 118.9(5) . .
C8 C9 N21 120.2(5) . .
C9 C10 C11 118.9(6) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
C10 C11 C12 121.8(6) . .
C10 C11 N31 118.4(5) . .
C12 C11 N31 119.7(5) . .
C11 C12 C7 119.3(6) . .
C11 C12 H12 120.3 . .
C7 C12 H12 120.3 . .
C26 C21 C22 118.0(12) . .
C26 C21 H32 121.0 . .
C22 C21 H32 121.0 . .
C23 C22 C21 122.6(11) . .
C23 C22 H31 118.7 . .
C21 C22 H31 118.7 . .
C22 C23 C24 119.5(9) . .
C22 C23 C231 118.8(9) . .
C24 C23 C231 121.6(10) . .
C23 C24 C25 121.8(10) . .
C23 C24 H28 119.1 . .
C25 C24 H28 119.1 . .
C24 C25 C26 116.2(9) . .
C24 C25 C251 121.7(11) . .
C26 C25 C251 122.1(10) . .
C21 C26 C25 121.8(11) . .
C21 C26 H29 119.1 . .
C25 C26 H29 119.1 . .
C36 C31 C32 118.4(11) . .
C36 C31 H37 120.8 . .
C32 C31 H37 120.8 . .
C33 C32 C31 120.4(9) . .
C33 C32 H38 119.8 . .
C31 C32 H38 119.8 . .
C34 C33 C32 118.1(8) . .
C34 C33 C331 122.8(10) . .
C32 C33 C331 119.0(9) . .
C33 C34 C35 121.3(9) . .
C33 C34 H40 119.3 . .
C35 C34 H40 119.3 . .
C36 C35 C34 120.3(8) . .
C36 C35 C351 118.6(8) . .
C34 C35 C351 121.1(9) . .
C35 C36 C31 121.3(9) . .
C35 C36 H36 119.4 . .
C31 C36 H36 119.4 . .
N12 C101 N11 111.8(6) . .
N12 C101 H15 124.1 . .
N11 C101 H15 124.1 . .
C103 C102 N12 109.7(6) . .
C103 C102 H14 125.2 . .
N12 C102 H14 125.2 . .
C102 C103 N11 106.3(6) . .
C102 C103 H13 126.9 . .
N11 C103 H13 126.9 . .
N22 C201 N21 112.2(6) . .
N22 C201 H22 123.9 . .
N21 C201 H22 123.9 . .
C203 C202 N22 109.3(6) . .
C203 C202 H24 125.4 . .
N22 C202 H24 125.4 . .
C202 C203 N21 107.4(6) . .
C202 C203 H23 126.3 . .
N21 C203 H23 126.3 . .
C23 C231 C232 116.2(8) . .
C23 C231 H33A 108.2 . .
C232 C231 H33A 108.2 . .
C23 C231 H33B 108.2 . .
C232 C231 H33B 108.2 . .
H33A C231 H33B 107.4 . .
O1 C232 O2 118.3(8) . .
O1 C232 C231 121.0(8) . .
O2 C232 C231 120.6(7) . .
C252 C251 C25 116.3(7) . .
C252 C251 H26A 108.2 . .
C25 C251 H26A 108.2 . .
C252 C251 H26B 108.2 . .
C25 C251 H26B 108.2 . .
H26A C251 H26B 107.4 . .
O4 C252 O3 122.2(8) . .
O4 C252 C251 119.0(7) . .
O3 C252 C251 118.7(7) . .
C302 C301 N31 105.5(6) . .
C302 C301 H21 127.3 . .
N31 C301 H21 127.3 . .
C301 C302 N32 111.3(6) . .
C301 C302 H20 124.4 . .
N32 C302 H20 124.4 . .
N32 C303 N31 110.7(5) . .
N32 C303 H19 124.7 . .
N31 C303 H19 124.7 . .
C33 C331 C332 115.3(7) . .
C33 C331 H41A 108.4 . .
C332 C331 H41A 108.4 . .
C33 C331 H41B 108.4 . .
C332 C331 H41B 108.4 . .
H41A C331 H41B 107.5 . .
O8 C332 O7 121.3(7) . .
O8 C332 C331 118.6(7) . .
O7 C332 C331 120.1(7) . .
C352 C351 C35 114.7(7) . .
C352 C351 H34A 108.6 . .
C35 C351 H34A 108.6 . .
C352 C351 H34B 108.6 . .
C35 C351 H34B 108.6 . .
H34A C351 H34B 107.6 . .
O5 C352 O6 119.8(7) . .
O5 C352 C351 120.4(7) . .
O6 C352 C351 119.8(7) . .
N42 C401 N41 111.5(6) . .
N42 C401 H18 124.3 . .
N41 C401 H18 124.3 . .
N42 C402 C403 109.4(7) . .
N42 C402 H17 125.3 . .
C403 C402 H17 125.3 . .
C402 C403 N41 105.8(7) . .
C402 C403 H16 127.1 . .
N41 C403 H16 127.1 . .
C101 N11 C103 106.3(5) . .
C101 N11 C2 127.9(5) . .
C103 N11 C2 125.7(6) . .
C101 N12 C102 105.9(6) . .
C101 N12 Cd2 131.3(5) . 1_545
C102 N12 Cd2 122.8(4) . 1_545
C203 N21 C201 105.7(6) . .
C203 N21 C9 126.8(6) . .
C201 N21 C9 127.5(5) . .
C201 N22 C202 105.3(6) . .
C201 N22 Cd1 127.7(5) . .
C202 N22 Cd1 126.1(5) . .
C303 N31 C301 106.6(5) . .
C303 N31 C11 128.2(5) . .
C301 N31 C11 125.0(5) . .
C303 N32 C302 105.9(6) . .
C303 N32 Cd1 131.0(4) . 1_565
C302 N32 Cd1 122.7(4) . 1_565
C401 N41 C403 106.1(6) . .
C401 N41 C6 127.5(5) . .
C403 N41 C6 126.4(6) . .
C402 N42 C401 107.3(6) . .
C402 N42 Cd2 128.1(5) . .
C401 N42 Cd2 124.5(5) . .
C232 O1 Cd2 158.1(6) . 7_566
C232 O1 Cd2 91.5(5) . 1_545
Cd2 O1 Cd2 110.1(2) 7_566 1_545
C232 O2 Cd2 99.5(5) . 1_545
C252 O3 Cd1 100.4(5) . .
C252 O4 Cd1 84.7(5) . .
C352 O5 Cd1 161.2(5) . .
C352 O5 Cd1 92.4(5) . 2
Cd1 O5 Cd1 104.8(2) . 2
C352 O6 Cd1 95.6(5) . 2
C332 O7 Cd2 97.1(4) . 2_545
C332 O8 Cd2 88.0(4) . 2_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N32 2.270(6) 1_545
Cd1 N22 2.270(6) .
Cd1 O3 2.279(6) .
Cd1 O5 2.351(5) .
Cd1 O6 2.379(6) 2
Cd1 O5 2.475(6) 2
Cd1 O4 2.625(6) .
Cd2 N12 2.265(6) 1_565
Cd2 N42 2.319(6) .
Cd2 O7 2.332(5) 2_565
Cd2 O1 2.336(5) 7_566
Cd2 O2 2.350(6) 1_565
Cd2 O1 2.527(6) 1_565
Cd2 O8 2.542(5) 2_565
C1 C6 1.388(9) .
C1 C2 1.394(9) .
C1 H1 0.9300 .
C2 C3 1.383(8) .
C2 N11 1.429(8) .
C3 C4 1.386(8) .
C3 H3 0.9300 .
C4 C5 1.392(8) .
C4 C7 1.502(9) .
C5 C6 1.382(8) .
C5 H5 0.9300 .
C6 N41 1.442(8) .
C7 C12 1.396(8) .
C7 C8 1.396(8) .
C8 C9 1.394(8) .
C8 H8 0.9300 .
C9 C10 1.376(9) .
C9 N21 1.418(8) .
C10 C11 1.377(9) .
C10 H10 0.9300 .
C11 C12 1.388(8) .
C11 N31 1.423(8) .
C12 H12 0.9300 .
C21 C26 1.353(17) .
C21 C22 1.376(16) .
C21 H32 0.9300 .
C22 C23 1.307(15) .
C22 H31 0.9300 .
C23 C24 1.357(11) .
C23 C231 1.487(12) .
C24 C25 1.384(12) .
C24 H28 0.9300 .
C25 C26 1.391(17) .
C25 C251 1.533(13) .
C26 H29 0.9300 .
C31 C36 1.367(14) .
C31 C32 1.427(15) .
C31 H37 0.9300 .
C32 C33 1.380(15) .
C32 H38 0.9300 .
C33 C34 1.378(12) .
C33 C331 1.502(11) .
C34 C35 1.380(11) .
C34 H40 0.9300 .
C35 C36 1.344(13) .
C35 C351 1.512(12) .
C36 H36 0.9300 .
C101 N12 1.315(8) .
C101 N11 1.352(9) .
C101 H15 0.9300 .
C102 C103 1.361(10) .
C102 N12 1.369(9) .
C102 H14 0.9300 .
C103 N11 1.381(8) .
C103 H13 0.9300 .
C201 N22 1.301(9) .
C201 N21 1.367(8) .
C201 H22 0.9300 .
C202 C203 1.352(11) .
C202 N22 1.381(9) .
C202 H24 0.9300 .
C203 N21 1.357(8) .
C203 H23 0.9300 .
C231 C232 1.489(12) .
C231 H33A 0.9700 .
C231 H33B 0.9700 .
C232 O1 1.198(9) .
C232 O2 1.228(10) .
C251 C252 1.474(12) .
C251 H26A 0.9700 .
C251 H26B 0.9700 .
C252 O4 1.241(10) .
C252 O3 1.265(9) .
C301 C302 1.343(10) .
C301 N31 1.390(8) .
C301 H21 0.9300 .
C302 N32 1.353(9) .
C302 H20 0.9300 .
C303 N32 1.325(8) .
C303 N31 1.359(8) .
C303 H19 0.9300 .
C331 C332 1.503(11) .
C331 H41A 0.9700 .
C331 H41B 0.9700 .
C332 O8 1.249(9) .
C332 O7 1.277(9) .
C351 C352 1.510(11) .
C351 H34A 0.9700 .
C351 H34B 0.9700 .
C352 O5 1.210(9) .
C352 O6 1.262(10) .
C401 N42 1.319(9) .
C401 N41 1.319(9) .
C401 H18 0.9300 .
C402 N42 1.303(10) .
C402 C403 1.372(11) .
C402 H17 0.9300 .
C403 N41 1.373(8) .
C403 H16 0.9300 .
N12 Cd2 2.265(6) 1_545
N32 Cd1 2.270(6) 1_565
O1 Cd2 2.336(5) 7_566
O1 Cd2 2.527(6) 1_545
O2 Cd2 2.350(6) 1_545
O5 Cd1 2.475(6) 2
O6 Cd1 2.379(6) 2
O7 Cd2 2.332(5) 2_545
O8 Cd2 2.542(5) 2_545
