#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:15:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179565 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/34/4503455.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_4503455
loop_
_publ_author_name
'Liu, Guang-Xiang'
'Huang, Yong-Qing'
'Chu, Qian'
'Okamura, Taka-aki'
'Sun, Wei-Yin'
'Liang, Hong'
'Ueyama, Norikazu'
_publ_section_title
;
 Effect ofN-Donor Ancillary Ligands on Supramolecular Architectures of a
 Series of Zinc(II) and Cadmium(II) Complexes with Flexible Tricarboxylate
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3233
_journal_paper_doi               10.1021/cg701137d
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C32 H29 Cd2 Cl N4 O12'
_chemical_formula_sum            'C32 H29 Cd2 Cl N4 O12'
_chemical_formula_weight         921.84
_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                 98.272(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.441(2)
_cell_length_b                   15.431(3)
_cell_length_c                   18.068(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      2.28
_cell_volume                     3432.6(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18235
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.8296
_exptl_absorpt_correction_T_min  0.7690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         6725
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0336P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                4188
_reflns_number_total             6725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701137d-file002.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        3432.6(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4503455
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.14670(4) 0.62652(3) 0.78144(2) 0.04391(16) Uani 1 1 d . . .
Cd2 Cd -0.12144(4) 0.91211(3) 0.79576(2) 0.04041(15) Uani 1 1 d . . .
Cl1 Cl 0.3571(2) 0.7798(3) 0.83148(17) 0.1276(12) Uani 0.508(14) 1 d PD A 1
Cl1' Cl 0.3571(2) 0.7798(3) 0.83148(17) 0.1276(12) Uani 0.492(14) 1 d PD A 2
N1 N 0.2780(4) 0.5801(4) 0.3926(3) 0.0475(14) Uani 1 1 d . . .
N2 N -0.0427(5) 0.6081(5) 0.6854(3) 0.0629(18) Uani 1 1 d . . .
N3 N 0.2535(5) 0.8720(4) 0.3821(3) 0.0529(16) Uani 1 1 d . . .
N4 N -0.0376(5) 0.8945(4) 0.6905(3) 0.0516(16) Uani 1 1 d . . .
C1 C -0.0344(5) 0.8077(5) 1.1001(4) 0.0462(17) Uani 1 1 d . . .
C2 C -0.0009(5) 0.8200(5) 1.0312(4) 0.0488(18) Uani 1 1 d . . .
H2A H -0.0180 0.8717 1.0056 0.059 Uiso 1 1 calc R . .
C3 C 0.0571(5) 0.7575(5) 0.9997(4) 0.0454(18) Uani 1 1 d . . .
C4 C 0.0802(5) 0.6810(5) 1.0384(4) 0.0495(18) Uani 1 1 d . . .
H4A H 0.1197 0.6382 1.0180 0.059 Uiso 1 1 calc R . .
C5 C 0.0461(5) 0.6664(4) 1.1067(4) 0.0447(17) Uani 1 1 d . . .
C6 C -0.0122(5) 0.7304(5) 1.1360(3) 0.0476(18) Uani 1 1 d . . .
H6A H -0.0371 0.7208 1.1814 0.057 Uiso 1 1 calc R . .
C7 C -0.0923(5) 0.8795(5) 1.1352(4) 0.059(2) Uani 1 1 d . . .
H7A H -0.1544 0.8983 1.1002 0.070 Uiso 1 1 calc R . .
H7B H -0.1189 0.8575 1.1794 0.070 Uiso 1 1 calc R . .
C8 C -0.0192(6) 0.9557(5) 1.1564(3) 0.0460(18) Uani 1 1 d . . .
C9 C 0.0869(5) 0.7701(5) 0.9233(3) 0.0487(18) Uani 1 1 d . . .
H9A H 0.1584 0.7460 0.9212 0.058 Uiso 1 1 calc R . .
H9B H 0.0893 0.8316 0.9122 0.058 Uiso 1 1 calc R . .
C10 C 0.0050(5) 0.7263(5) 0.8666(3) 0.0418(17) Uani 1 1 d . . .
C11 C 0.0703(5) 0.5824(5) 1.1480(4) 0.057(2) Uani 1 1 d . . .
H11A H 0.0743 0.5368 1.1115 0.068 Uiso 1 1 calc R . .
H11B H 0.0099 0.5689 1.1745 0.068 Uiso 1 1 calc R . .
C12 C 0.1733(5) 0.5808(5) 1.2032(3) 0.0391(16) Uani 1 1 d . . .
C13 C 0.2814(6) 0.5169(5) 0.4421(4) 0.058(2) Uani 1 1 d . . .
H13A H 0.3302 0.4718 0.4392 0.070 Uiso 1 1 calc R . .
C14 C 0.2166(6) 0.5140(5) 0.4980(4) 0.065(2) Uani 1 1 d . . .
H14A H 0.2208 0.4673 0.5309 0.078 Uiso 1 1 calc R . .
C15 C 0.1457(6) 0.5809(6) 0.5045(4) 0.060(2) Uani 1 1 d . . .
C16 C 0.1403(7) 0.6446(6) 0.4518(5) 0.086(3) Uani 1 1 d . . .
H16A H 0.0911 0.6900 0.4519 0.103 Uiso 1 1 calc R . .
C17 C 0.2079(7) 0.6409(6) 0.3989(4) 0.077(3) Uani 1 1 d . . .
H17A H 0.2035 0.6858 0.3643 0.092 Uiso 1 1 calc R . .
C18 C 0.0429(8) 0.5613(7) 0.6918(5) 0.111(4) Uani 1 1 d . . .
H18A H 0.0642 0.5337 0.7373 0.134 Uiso 1 1 calc R . .
C19 C 0.1064(7) 0.5488(7) 0.6353(5) 0.110(4) Uani 1 1 d . . .
H19A H 0.1678 0.5138 0.6440 0.132 Uiso 1 1 calc R . .
C20 C 0.0793(6) 0.5879(6) 0.5667(4) 0.065(2) Uani 1 1 d . . .
C21 C -0.0118(7) 0.6405(7) 0.5616(5) 0.095(3) Uani 1 1 d . . .
H21A H -0.0326 0.6723 0.5182 0.114 Uiso 1 1 calc R . .
C22 C -0.0714(7) 0.6465(6) 0.6193(5) 0.088(3) Uani 1 1 d . . .
H22A H -0.1351 0.6789 0.6121 0.106 Uiso 1 1 calc R . .
C23 C 0.1485(6) 0.8759(5) 0.3736(4) 0.067(2) Uani 1 1 d . . .
H23A H 0.1116 0.8757 0.3250 0.080 Uiso 1 1 calc R . .
C24 C 0.0875(6) 0.8803(6) 0.4312(4) 0.070(2) Uani 1 1 d . . .
H24A H 0.0122 0.8826 0.4207 0.084 Uiso 1 1 calc R . .
C25 C 0.1372(5) 0.8812(5) 0.5040(4) 0.0520(19) Uani 1 1 d . . .
C26 C 0.2490(6) 0.8765(6) 0.5132(4) 0.074(3) Uani 1 1 d . . .
H26A H 0.2880 0.8762 0.5612 0.089 Uiso 1 1 calc R . .
C27 C 0.3029(6) 0.8724(6) 0.4532(4) 0.071(2) Uani 1 1 d . . .
H27A H 0.3783 0.8698 0.4618 0.086 Uiso 1 1 calc R . .
C28 C -0.0853(6) 0.8944(6) 0.6218(4) 0.082(3) Uani 1 1 d . . .
H28A H -0.1607 0.8987 0.6137 0.099 Uiso 1 1 calc R . .
C29 C -0.0330(6) 0.8884(6) 0.5599(4) 0.084(3) Uani 1 1 d . . .
H29A H -0.0732 0.8876 0.5123 0.101 Uiso 1 1 calc R . .
C30 C 0.0763(6) 0.8836(5) 0.5678(4) 0.053(2) Uani 1 1 d . . .
C31 C 0.1268(6) 0.8829(7) 0.6393(4) 0.106(4) Uani 1 1 d . . .
H31A H 0.2021 0.8799 0.6493 0.127 Uiso 1 1 calc R . .
C32 C 0.0657(7) 0.8867(7) 0.6976(4) 0.095(3) Uani 1 1 d . . .
H32A H 0.1030 0.8832 0.7459 0.113 Uiso 1 1 calc R . .
O1 O 0.0726(4) 0.9416(3) 1.1936(2) 0.0579(13) Uani 1 1 d . . .
O2 O -0.0471(4) 1.0308(3) 1.1378(3) 0.0683(15) Uani 1 1 d . . .
O3 O -0.0692(3) 0.7692(3) 0.8274(2) 0.0475(12) Uani 1 1 d . . .
O4 O 0.0080(3) 0.6454(3) 0.8625(2) 0.0490(12) Uani 1 1 d . . .
O5 O 0.2071(3) 0.5100(3) 1.2297(2) 0.0499(12) Uani 1 1 d . . .
O6 O 0.2239(3) 0.6496(3) 1.2202(2) 0.0458(11) Uani 1 1 d . . .
O7 O -0.2774(4) 0.6802(3) 0.6993(3) 0.0587(13) Uani 1 1 d D . .
H7C H -0.294(6) 0.7316(15) 0.701(4) 0.070 Uiso 1 1 d D . .
H7D H -0.332(3) 0.651(4) 0.690(4) 0.070 Uiso 1 1 d D . .
O8 O 0.3437(12) 0.8204(11) 0.9001(7) 0.125(6) Uani 0.508(14) 1 d PDU A 1
O8' O 0.3630(11) 0.7529(11) 0.9089(5) 0.109(6) Uani 0.492(14) 1 d PDU A 2
O9 O 0.4601(9) 0.8151(12) 0.8167(9) 0.129(6) Uani 0.508(14) 1 d PDU A 1
O9' O 0.4607(9) 0.7523(13) 0.8149(8) 0.122(6) Uani 0.492(14) 1 d PDU A 2
O10 O 0.2719(13) 0.8103(15) 0.7780(9) 0.233(11) Uani 0.508(14) 1 d PDU A 1
O10' O 0.3307(19) 0.8653(8) 0.8069(12) 0.247 Uani 0.49 1 d PDU A 2
O11 O 0.3581(16) 0.6868(6) 0.8266(11) 0.183(10) Uani 0.508(14) 1 d PDU A 1
O11' O 0.2731(11) 0.7286(11) 0.7899(7) 0.128(7) Uani 0.492(14) 1 d PDU A 2
O12 O 0.2156(8) 0.5618(6) 0.8838(5) 0.210(4) 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O7 Cd1 O5 95.04(17) . 3_567 yes
O7 Cd1 O4 149.92(19) . . yes
O5 Cd1 O4 115.02(16) 3_567 . yes
O7 Cd1 N2 88.8(2) . . yes
O5 Cd1 N2 91.9(2) 3_567 . yes
O4 Cd1 N2 89.21(18) . . yes
O7 Cd1 N3 95.5(2) . 4_576 yes
O5 Cd1 N3 82.57(18) 3_567 4_576 yes
O4 Cd1 N3 89.59(18) . 4_576 yes
N2 Cd1 N3 173.2(2) . 4_576 yes
O7 Cd1 O3 96.01(17) . . yes
O5 Cd1 O3 165.77(14) 3_567 . yes
O4 Cd1 O3 54.54(15) . . yes
N2 Cd1 O3 97.24(19) . . yes
N3 Cd1 O3 87.47(17) 4_576 . yes
O7 Cd1 C10 123.5(2) . . ?
O5 Cd1 C10 141.05(19) 3_567 . ?
O4 Cd1 C10 26.99(17) . . ?
N2 Cd1 C10 94.3(2) . . ?
N3 Cd1 C10 87.59(19) 4_576 . ?
O3 Cd1 C10 27.57(17) . . ?
N1 Cd2 N4 172.9(2) 4_576 . yes
N1 Cd2 O1 92.9(2) 4_576 3_577 yes
N4 Cd2 O1 92.21(19) . 3_577 yes
N1 Cd2 O3 91.47(18) 4_576 . yes
N4 Cd2 O3 87.00(18) . . yes
O1 Cd2 O3 145.88(15) 3_577 . yes
N1 Cd2 O6 88.52(18) 4_576 4_575 yes
N4 Cd2 O6 84.51(17) . 4_575 yes
O1 Cd2 O6 127.55(15) 3_577 4_575 yes
O3 Cd2 O6 86.37(15) . 4_575 yes
N1 Cd2 O2 97.51(19) 4_576 3_577 yes
N4 Cd2 O2 89.43(19) . 3_577 yes
O1 Cd2 O2 54.07(16) 3_577 3_577 yes
O3 Cd2 O2 91.80(16) . 3_577 yes
O6 Cd2 O2 173.74(15) 4_575 3_577 yes
N1 Cd2 O5 79.84(16) 4_576 4_575 yes
N4 Cd2 O5 96.60(17) . 4_575 yes
O1 Cd2 O5 77.08(15) 3_577 4_575 yes
O3 Cd2 O5 136.92(15) . 4_575 yes
O6 Cd2 O5 51.61(14) 4_575 4_575 yes
O2 Cd2 O5 131.01(16) 3_577 4_575 yes
N1 Cd2 C8 96.5(2) 4_576 3_577 ?
N4 Cd2 C8 90.23(19) . 3_577 ?
O1 Cd2 C8 27.19(17) 3_577 3_577 ?
O3 Cd2 C8 118.70(19) . 3_577 ?
O6 Cd2 C8 154.14(19) 4_575 3_577 ?
O2 Cd2 C8 26.90(17) 3_577 3_577 ?
O5 Cd2 C8 104.24(19) 4_575 3_577 ?
O10 Cl1 O8 106.3(10) . . ?
O10 Cl1 O11 107.6(10) . . ?
O8 Cl1 O11 119.8(10) . . ?
O10 Cl1 O9 110.3(11) . . ?
O8 Cl1 O9 102.3(8) . . ?
O11 Cl1 O9 110.3(9) . . ?
C17 N1 C13 115.5(6) . . ?
C17 N1 Cd2 118.5(5) . 4_675 ?
C13 N1 Cd2 125.9(5) . 4_675 ?
C18 N2 C22 116.4(7) . . ?
C18 N2 Cd1 123.1(6) . . ?
C22 N2 Cd1 120.5(5) . . ?
C23 N3 C27 115.4(6) . . ?
C23 N3 Cd1 123.0(4) . 4_675 ?
C27 N3 Cd1 121.4(5) . 4_675 ?
C32 N4 C28 114.2(6) . . ?
C32 N4 Cd2 119.6(5) . . ?
C28 N4 Cd2 126.1(5) . . ?
C6 C1 C2 118.7(7) . . ?
C6 C1 C7 121.2(7) . . ?
C2 C1 C7 120.1(7) . . ?
C3 C2 C1 121.4(7) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C2 C3 C4 118.2(7) . . ?
C2 C3 C9 120.4(7) . . ?
C4 C3 C9 121.2(6) . . ?
C5 C4 C3 121.5(7) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C6 C5 C4 118.3(7) . . ?
C6 C5 C11 120.5(7) . . ?
C4 C5 C11 121.2(7) . . ?
C1 C6 C5 121.8(7) . . ?
C1 C6 H6A 119.1 . . ?
C5 C6 H6A 119.1 . . ?
C8 C7 C1 112.0(6) . . ?
C8 C7 H7A 109.2 . . ?
C1 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C1 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
O2 C8 O1 120.1(7) . . ?
O2 C8 C7 121.7(7) . . ?
O1 C8 C7 118.1(7) . . ?
O2 C8 Cd2 62.1(4) . 3_577 ?
O1 C8 Cd2 58.1(4) . 3_577 ?
C7 C8 Cd2 175.7(5) . 3_577 ?
C3 C9 C10 109.8(5) . . ?
C3 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C3 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O4 C10 O3 120.9(6) . . ?
O4 C10 C9 117.9(6) . . ?
O3 C10 C9 121.0(7) . . ?
O4 C10 Cd1 55.2(3) . . ?
O3 C10 Cd1 65.9(4) . . ?
C9 C10 Cd1 170.5(5) . . ?
C5 C11 C12 115.6(6) . . ?
C5 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
C5 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
O5 C12 O6 121.4(6) . . ?
O5 C12 C11 118.6(6) . . ?
O6 C12 C11 120.0(6) . . ?
N1 C13 C14 123.6(7) . . ?
N1 C13 H13A 118.2 . . ?
C14 C13 H13A 118.2 . . ?
C15 C14 C13 119.2(7) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C16 C15 C14 116.8(7) . . ?
C16 C15 C20 119.8(8) . . ?
C14 C15 C20 123.4(8) . . ?
C17 C16 C15 119.0(8) . . ?
C17 C16 H16A 120.5 . . ?
C15 C16 H16A 120.5 . . ?
N1 C17 C16 125.7(8) . . ?
N1 C17 H17A 117.1 . . ?
C16 C17 H17A 117.1 . . ?
N2 C18 C19 124.4(8) . . ?
N2 C18 H18A 117.8 . . ?
C19 C18 H18A 117.8 . . ?
C20 C19 C18 120.6(9) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C21 114.2(8) . . ?
C19 C20 C15 123.8(8) . . ?
C21 C20 C15 121.9(7) . . ?
C22 C21 C20 121.1(8) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
N2 C22 C21 123.2(8) . . ?
N2 C22 H22A 118.4 . . ?
C21 C22 H22A 118.4 . . ?
N3 C23 C24 124.7(6) . . ?
N3 C23 H23A 117.7 . . ?
C24 C23 H23A 117.6 . . ?
C25 C24 C23 120.4(7) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 115.1(6) . . ?
C24 C25 C30 122.8(6) . . ?
C26 C25 C30 122.1(6) . . ?
C27 C26 C25 120.8(6) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
N3 C27 C26 123.7(7) . . ?
N3 C27 H27A 118.2 . . ?
C26 C27 H27A 118.2 . . ?
N4 C28 C29 125.0(7) . . ?
N4 C28 H28A 117.5 . . ?
C29 C28 H28A 117.5 . . ?
C30 C29 C28 120.4(7) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C29 C30 C31 115.1(7) . . ?
C29 C30 C25 123.0(6) . . ?
C31 C30 C25 121.9(7) . . ?
C30 C31 C32 119.7(7) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
N4 C32 C31 125.5(7) . . ?
N4 C32 H32A 117.3 . . ?
C31 C32 H32A 117.3 . . ?
C8 O1 Cd2 94.7(4) . 3_577 ?
C8 O2 Cd2 91.0(4) . 3_577 ?
C10 O3 Cd2 141.4(5) . . ?
C10 O3 Cd1 86.6(4) . . ?
Cd2 O3 Cd1 131.87(18) . . ?
C10 O4 Cd1 97.9(4) . . ?
C12 O5 Cd1 134.7(4) . 3_567 ?
C12 O5 Cd2 88.9(4) . 4_676 ?
Cd1 O5 Cd2 136.36(19) 3_567 4_676 ?
C12 O6 Cd2 97.9(4) . 4_676 ?
Cd1 O7 H7C 121(5) . . ?
Cd1 O7 H7D 117(5) . . ?
H7C O7 H7D 109(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O7 2.200(5) . yes
Cd1 O5 2.236(5) 3_567 yes
Cd1 O4 2.263(4) . yes
Cd1 N2 2.327(6) . yes
Cd1 N3 2.346(5) 4_576 yes
Cd1 O3 2.497(4) . yes
Cd1 C10 2.732(7) . ?
Cd2 N1 2.296(5) 4_576 yes
Cd2 N4 2.313(5) . yes
Cd2 O1 2.338(5) 3_577 yes
Cd2 O3 2.346(5) . yes
Cd2 O6 2.392(4) 4_575 yes
Cd2 O2 2.426(5) 3_577 yes
Cd2 O5 2.586(4) 4_575 yes
Cd2 C8 2.745(7) 3_577 ?
Cl1 O10 1.408(9) . ?
Cl1 O8 1.420(8) . ?
Cl1 O11 1.438(9) . ?
Cl1 O9 1.452(8) . ?
N1 C17 1.296(9) . ?
N1 C13 1.320(8) . ?
N1 Cd2 2.296(5) 4_675 ?
N2 C18 1.279(9) . ?
N2 C22 1.335(9) . ?
N3 C23 1.295(8) . ?
N3 C27 1.343(8) . ?
N3 Cd1 2.346(5) 4_675 ?
N4 C32 1.280(8) . ?
N4 C28 1.297(8) . ?
C1 C6 1.367(9) . ?
C1 C2 1.382(8) . ?
C1 C7 1.509(9) . ?
C2 C3 1.376(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(9) . ?
C3 C9 1.493(8) . ?
C4 C5 1.380(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.374(9) . ?
C5 C11 1.505(9) . ?
C6 H6A 0.9300 . ?
C7 C8 1.501(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O2 1.242(8) . ?
C8 O1 1.259(7) . ?
C8 Cd2 2.745(7) 3_577 ?
C9 C10 1.499(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O4 1.251(8) . ?
C10 O3 1.266(7) . ?
C11 C12 1.506(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O5 1.242(7) . ?
C12 O6 1.250(7) . ?
C13 C14 1.381(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.373(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.364(10) . ?
C15 C20 1.493(9) . ?
C16 C17 1.362(9) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.391(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.376(10) . ?
C19 H19A 0.9300 . ?
C20 C21 1.386(10) . ?
C21 C22 1.367(9) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.374(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.371(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.379(9) . ?
C25 C30 1.469(8) . ?
C26 C27 1.356(8) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.376(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.348(9) . ?
C29 H29A 0.9300 . ?
C30 C31 1.352(9) . ?
C31 C32 1.386(9) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
O1 Cd2 2.338(5) 3_577 ?
O2 Cd2 2.426(5) 3_577 ?
O5 Cd1 2.236(5) 3_567 ?
O5 Cd2 2.586(4) 4_676 ?
O6 Cd2 2.392(4) 4_676 ?
O7 H7C 0.822(11) . ?
O7 H7D 0.817(11) . ?
