#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:33:48 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175971 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/35/7223548.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_7223548
loop_
_publ_author_name
'Shao, Yong-Liang'
'Cui, Yan-Hui'
'Gu, Jin-Zhong'
'Wu, Jiang'
'Wang, Ya-Wen'
'Kirillov, Alexander M.'
_publ_section_title
;
 Exploring biphenyl-2,4,4′-tricarboxylic acid as a flexible
 building block for the hydrothermal self-assembly of diverse
 metal--organic and supramolecular networks
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              765
_journal_paper_doi               10.1039/C5CE02254A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C39 H23 Cd2 Cl N4 O6'
_chemical_formula_weight         903.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-02 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3729(6)
_cell_length_b                   9.7388(3)
_cell_length_c                   17.7787(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3527.43(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14089
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.7062
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.613
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5698
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0515
_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)+(0.0705P)²+0.5992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                4632
_reflns_number_total             5698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02254a2.cif
_cod_data_source_block           239-1cd9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223544--7223552.cif.
;
_cod_original_cell_volume        3527.44(19)
_cod_original_sg_symbol_H-M      Pca21
_cod_database_code               7223548
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -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 0.36141(3) 0.28555(6) 0.16831(5) 0.03030(19) Uani 1 1 d .
Cd2 Cd 0.32601(3) -0.00541(7) 0.28886(6) 0.02815(18) Uani 1 1 d .
Cl1 Cl 0.39712(12) 0.2074(2) 0.30375(16) 0.0387(7) Uani 1 1 d .
N1 N 0.2526(4) 0.2233(9) 0.1295(5) 0.038(2) Uani 1 1 d .
N2 N 0.2821(4) 0.4221(9) 0.2343(5) 0.041(2) Uani 1 1 d .
N3 N 0.2302(4) -0.0963(9) 0.2338(5) 0.037(2) Uani 1 1 d .
N4 N 0.2352(4) 0.1038(9) 0.3416(5) 0.034(2) Uani 1 1 d .
O1 O 0.4333(3) 0.4776(6) 0.1716(5) 0.0380(17) Uani 1 1 d .
O2 O 0.3720(4) 0.4484(8) 0.0715(5) 0.049(2) Uani 1 1 d .
O3 O 0.4260(4) 1.1373(7) 0.1010(5) 0.055(2) Uani 1 1 d .
O4 O 0.3563(4) 1.0056(6) 0.1647(5) 0.0431(18) Uani 1 1 d .
O5 O 0.6115(4) 0.1978(7) -0.2017(4) 0.0407(18) Uani 1 1 d .
O6 O 0.6420(4) 0.1185(9) -0.0924(5) 0.064(3) Uani 1 1 d .
C1 C 0.4140(5) 0.5162(9) 0.1074(6) 0.026(2) Uani 1 1 d .
C2 C 0.4367(4) 0.6477(9) 0.0739(5) 0.026(2) Uani 1 1 d .
C3 C 0.4152(5) 0.7682(9) 0.1094(6) 0.028(2) Uani 1 1 d .
H3 H 0.3921 0.7613 0.1544 0.033 Uiso 1 1 calc R
C4 C 0.4273(4) 0.8968(10) 0.0796(6) 0.029(2) Uani 1 1 d .
C5 C 0.4035(5) 1.0238(10) 0.1175(6) 0.029(2) Uani 1 1 d .
C6 C 0.4653(5) 0.9072(9) 0.0138(5) 0.031(2) Uani 1 1 d .
H6 H 0.4747 0.9931 -0.0064 0.037 Uiso 1 1 calc R
C7 C 0.4891(4) 0.7876(9) -0.0219(6) 0.028(2) Uani 1 1 d .
H7 H 0.5139 0.7948 -0.0656 0.034 Uiso 1 1 calc R
C8 C 0.4756(5) 0.6597(10) 0.0083(6) 0.031(2) Uani 1 1 d .
C9 C 0.5065(5) 0.5347(9) -0.0287(6) 0.028(2) Uani 1 1 d .
C10 C 0.5115(5) 0.5236(9) -0.1049(6) 0.030(2) Uani 1 1 d .
H10 H 0.4930 0.5918 -0.1347 0.036 Uiso 1 1 calc R
C11 C 0.5422(5) 0.4173(10) -0.1387(6) 0.030(2) Uani 1 1 d .
H11 H 0.5438 0.4127 -0.1910 0.036 Uiso 1 1 calc R
C12 C 0.5716(4) 0.3143(10) -0.0958(6) 0.032(2) Uani 1 1 d .
C13 C 0.6102(5) 0.2029(10) -0.1322(6) 0.032(2) Uani 1 1 d .
C14 C 0.5654(5) 0.3183(11) -0.0200(6) 0.039(3) Uani 1 1 d .
H14 H 0.5821 0.2473 0.0093 0.047 Uiso 1 1 calc R
C15 C 0.5337(5) 0.4306(11) 0.0141(6) 0.039(3) Uani 1 1 d .
H15 H 0.5309 0.4348 0.0662 0.047 Uiso 1 1 calc R
C16 C 0.2383(6) 0.1325(12) 0.0806(8) 0.055(3) Uani 1 1 d .
H16 H 0.2723 0.0871 0.0562 0.066 Uiso 1 1 calc R
C17 C 0.1704(8) 0.0964(15) 0.0610(8) 0.071(5) Uani 1 1 d .
H17 H 0.1614 0.0287 0.0256 0.085 Uiso 1 1 calc R
C18 C 0.1215(7) 0.1647(16) 0.0962(9) 0.065(4) Uani 1 1 d .
H18 H 0.0780 0.1442 0.0849 0.078 Uiso 1 1 calc R
C19 C 0.1358(5) 0.2646(15) 0.1487(7) 0.053(4) Uani 1 1 d .
C20 C 0.2040(4) 0.2920(10) 0.1640(8) 0.036(2) Uani 1 1 d .
C21 C 0.0858(6) 0.3405(17) 0.1874(9) 0.075(5) Uani 1 1 d .
H21 H 0.0420 0.3222 0.1766 0.090 Uiso 1 1 calc R
C22 C 0.1000(6) 0.4362(18) 0.2381(10) 0.077(5) Uani 1 1 d .
H22 H 0.0664 0.4849 0.2613 0.093 Uiso 1 1 calc R
C23 C 0.1685(5) 0.4655(15) 0.2577(8) 0.052(4) Uani 1 1 d .
C24 C 0.2191(5) 0.3973(11) 0.2190(6) 0.039(3) Uani 1 1 d .
C25 C 0.1874(8) 0.5592(15) 0.3120(8) 0.066(4) Uani 1 1 d .
H25 H 0.1561 0.6070 0.3397 0.079 Uiso 1 1 calc R
C26 C 0.2513(6) 0.5797(12) 0.3241(8) 0.055(3) Uani 1 1 d .
H26 H 0.2645 0.6452 0.3590 0.066 Uiso 1 1 calc R
C27 C 0.2967(5) 0.5077(11) 0.2869(10) 0.051(3) Uani 1 1 d .
H27 H 0.3406 0.5199 0.2994 0.061 Uiso 1 1 calc R
C28 C 0.2280(6) -0.1893(11) 0.1800(7) 0.046(3) Uani 1 1 d .
H28 H 0.2670 -0.2240 0.1604 0.055 Uiso 1 1 calc R
C29 C 0.1669(6) -0.2373(15) 0.1517(9) 0.068(3) Uani 1 1 d U
H29 H 0.1666 -0.3003 0.1124 0.082 Uiso 1 1 calc R
C30 C 0.1104(7) -0.1942(13) 0.1803(9) 0.067(3) Uani 1 1 d U
H30 H 0.0709 -0.2297 0.1626 0.081 Uiso 1 1 calc R
C31 C 0.1107(6) -0.0977(15) 0.2355(8) 0.059(4) Uani 1 1 d .
C32 C 0.1719(5) -0.0461(13) 0.2624(7) 0.044(3) Uani 1 1 d .
C33 C 0.0531(7) -0.0392(19) 0.2702(13) 0.095(7) Uani 1 1 d .
H33 H 0.0120 -0.0695 0.2546 0.114 Uiso 1 1 calc R
C34 C 0.0563(7) 0.055(2) 0.3230(11) 0.079(5) Uani 1 1 d U
H34 H 0.0175 0.0879 0.3437 0.094 Uiso 1 1 calc R
C35 C 0.1171(6) 0.1085(14) 0.3496(8) 0.053(3) Uani 1 1 d .
C36 C 0.1756(5) 0.0576(13) 0.3200(7) 0.037(3) Uani 1 1 d .
C37 C 0.1219(8) 0.2096(17) 0.4032(10) 0.077(5) Uani 1 1 d .
H37 H 0.0839 0.2443 0.4252 0.092 Uiso 1 1 calc R
C38 C 0.1817(8) 0.2599(14) 0.4250(7) 0.061(4) Uani 1 1 d .
H38 H 0.1841 0.3301 0.4603 0.073 Uiso 1 1 calc R
C39 C 0.2392(6) 0.2053(12) 0.3938(7) 0.051(3) Uani 1 1 d .
H39 H 0.2800 0.2383 0.4089 0.061 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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
O3 Cd1 O2 89.4(3) 1_545 .
O3 Cd1 O1 98.9(3) 1_545 .
O2 Cd1 O1 55.3(3) . .
O3 Cd1 N1 102.8(3) 1_545 .
O2 Cd1 N1 92.6(3) . .
O1 Cd1 N1 140.9(3) . .
O3 Cd1 N2 172.6(3) 1_545 .
O2 Cd1 N2 92.6(3) . .
O1 Cd1 N2 88.1(3) . .
N1 Cd1 N2 70.0(3) . .
O3 Cd1 Cl1 97.9(2) 1_545 .
O2 Cd1 Cl1 147.2(2) . .
O1 Cd1 Cl1 92.0(2) . .
N1 Cd1 Cl1 116.5(2) . .
N2 Cd1 Cl1 84.2(2) . .
O5 Cd2 O4 87.6(2) 2_655 1_545
O5 Cd2 N4 142.4(3) 2_655 .
O4 Cd2 N4 125.4(3) 1_545 .
O5 Cd2 N3 100.7(3) 2_655 .
O4 Cd2 N3 80.8(3) 1_545 .
N4 Cd2 N3 71.4(3) . .
O5 Cd2 O6 54.6(3) 2_655 2_655
O4 Cd2 O6 140.5(2) 1_545 2_655
N4 Cd2 O6 94.0(3) . 2_655
N3 Cd2 O6 114.0(3) . 2_655
O5 Cd2 Cl1 110.2(2) 2_655 .
O4 Cd2 Cl1 84.75(19) 1_545 .
N4 Cd2 Cl1 92.2(2) . .
N3 Cd2 Cl1 145.2(2) . .
O6 Cd2 Cl1 97.1(2) 2_655 .
O5 Cd2 C13 26.9(3) 2_655 2_655
O4 Cd2 C13 113.7(3) 1_545 2_655
N4 Cd2 C13 119.7(3) . 2_655
N3 Cd2 C13 110.2(3) . 2_655
O6 Cd2 C13 27.7(3) 2_655 2_655
Cl1 Cd2 C13 104.5(2) . 2_655
Cd2 Cl1 Cd1 89.02(8) . .
C16 N1 C20 119.2(10) . .
C16 N1 Cd1 125.7(8) . .
C20 N1 Cd1 115.1(7) . .
C27 N2 C24 119.2(10) . .
C27 N2 Cd1 124.0(7) . .
C24 N2 Cd1 116.6(7) . .
C28 N3 C32 118.9(10) . .
C28 N3 Cd2 125.9(7) . .
C32 N3 Cd2 115.2(8) . .
C36 N4 C39 119.4(10) . .
C36 N4 Cd2 116.6(7) . .
C39 N4 Cd2 123.9(7) . .
C1 O1 Cd1 91.1(6) . .
C1 O2 Cd1 92.6(6) . .
C5 O3 Cd1 103.1(6) . 1_565
C5 O4 Cd2 146.6(7) . 1_565
C13 O5 Cd2 96.8(6) . 2_654
C13 O6 Cd2 87.0(7) . 2_654
O2 C1 O1 121.0(9) . .
O2 C1 C2 117.4(9) . .
O1 C1 C2 121.5(8) . .
C3 C2 C8 118.5(9) . .
C3 C2 C1 116.3(8) . .
C8 C2 C1 125.2(9) . .
C4 C3 C2 122.0(9) . .
C4 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C3 C4 C6 118.9(9) . .
C3 C4 C5 121.4(9) . .
C6 C4 C5 119.7(9) . .
O3 C5 O4 123.8(9) . .
O3 C5 C4 121.0(9) . .
O4 C5 C4 115.1(9) . .
C4 C6 C7 120.2(9) . .
C4 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C8 C7 C6 120.1(9) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 C2 120.3(9) . .
C7 C8 C9 118.1(9) . .
C2 C8 C9 121.5(9) . .
C10 C9 C15 117.3(9) . .
C10 C9 C8 121.6(8) . .
C15 C9 C8 121.0(9) . .
C11 C10 C9 122.6(9) . .
C11 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
C10 C11 C12 120.4(10) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C14 C12 C11 118.9(9) . .
C14 C12 C13 120.2(9) . .
C11 C12 C13 120.8(10) . .
O5 C13 O6 121.4(9) . .
O5 C13 C12 118.4(9) . .
O6 C13 C12 120.1(10) . .
O5 C13 Cd2 56.2(5) . 2_654
O6 C13 Cd2 65.3(6) . 2_654
C12 C13 Cd2 174.4(8) . 2_654
C12 C14 C15 119.6(10) . .
C12 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C9 C15 C14 121.1(10) . .
C9 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
N1 C16 C17 123.0(13) . .
N1 C16 H16 118.5 . .
C17 C16 H16 118.5 . .
C18 C17 C16 117.8(13) . .
C18 C17 H17 121.1 . .
C16 C17 H17 121.1 . .
C17 C18 C19 120.3(12) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C21 122.5(12) . .
C18 C19 C20 117.5(12) . .
C21 C19 C20 119.9(13) . .
N1 C20 C19 122.2(12) . .
N1 C20 C24 120.3(8) . .
C19 C20 C24 117.5(11) . .
C22 C21 C19 122.1(13) . .
C22 C21 H21 118.9 . .
C19 C21 H21 118.9 . .
C21 C22 C23 120.4(14) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C25 C23 C24 116.7(12) . .
C25 C23 C22 124.0(13) . .
C24 C23 C22 119.3(15) . .
N2 C24 C23 121.3(12) . .
N2 C24 C20 118.0(9) . .
C23 C24 C20 120.7(10) . .
C26 C25 C23 118.9(12) . .
C26 C25 H25 120.6 . .
C23 C25 H25 120.6 . .
C25 C26 C27 121.1(13) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
N2 C27 C26 122.7(12) . .
N2 C27 H27 118.7 . .
C26 C27 H27 118.7 . .
N3 C28 C29 120.8(11) . .
N3 C28 H28 119.6 . .
C29 C28 H28 119.6 . .
C30 C29 C28 121.3(13) . .
C30 C29 H29 119.3 . .
C28 C29 H29 119.3 . .
C29 C30 C31 119.5(12) . .
C29 C30 H30 120.3 . .
C31 C30 H30 120.3 . .
C30 C31 C32 119.3(13) . .
C30 C31 C33 125.4(14) . .
C32 C31 C33 115.4(14) . .
N3 C32 C31 120.2(13) . .
N3 C32 C36 117.8(10) . .
C31 C32 C36 122.0(11) . .
C34 C33 C31 122.7(15) . .
C34 C33 H33 118.7 . .
C31 C33 H33 118.7 . .
C33 C34 C35 122.4(15) . .
C33 C34 H34 118.8 . .
C35 C34 H34 118.8 . .
C37 C35 C36 117.1(13) . .
C37 C35 C34 123.7(14) . .
C36 C35 C34 119.2(15) . .
N4 C36 C35 122.9(13) . .
N4 C36 C32 118.8(9) . .
C35 C36 C32 118.3(11) . .
C38 C37 C35 121.0(13) . .
C38 C37 H37 119.5 . .
C35 C37 H37 119.5 . .
C37 C38 C39 119.8(14) . .
C37 C38 H38 120.1 . .
C39 C38 H38 120.1 . .
N4 C39 C38 119.7(13) . .
N4 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.291(7) 1_545
Cd1 O2 2.350(8) .
Cd1 O1 2.377(6) .
Cd1 N1 2.399(9) .
Cd1 N2 2.399(9) .
Cd1 Cl1 2.628(3) .
Cd2 O5 2.271(6) 2_655
Cd2 O4 2.294(8) 1_545
Cd2 N4 2.331(8) .
Cd2 N3 2.357(9) .
Cd2 O6 2.468(9) 2_655
Cd2 Cl1 2.543(2) .
Cd2 C13 2.713(10) 2_655
N1 C16 1.274(15) .
N1 C20 1.343(15) .
N2 C27 1.287(16) .
N2 C24 1.335(12) .
N3 C28 1.317(14) .
N3 C32 1.381(14) .
N4 C36 1.351(13) .
N4 C39 1.359(14) .
O1 C1 1.265(13) .
O2 C1 1.256(12) .
O3 C5 1.233(12) .
O3 Cd1 2.291(7) 1_565
O4 C5 1.288(13) .
O4 Cd2 2.294(8) 1_565
O5 C13 1.237(13) .
O5 Cd2 2.271(6) 2_654
O6 C13 1.263(13) .
O6 Cd2 2.468(9) 2_654
C1 C2 1.486(13) .
C2 C3 1.403(13) .
C2 C8 1.415(13) .
C3 C4 1.382(13) .
C3 H3 0.9300 .
C4 C6 1.407(13) .
C4 C5 1.490(13) .
C6 C7 1.412(13) .
C6 H6 0.9300 .
C7 C8 1.383(13) .
C7 H7 0.9300 .
C8 C9 1.521(13) .
C9 C10 1.362(14) .
C9 C15 1.383(14) .
C10 C11 1.352(13) .
C10 H10 0.9300 .
C11 C12 1.396(14) .
C11 H11 0.9300 .
C12 C14 1.353(15) .
C12 C13 1.487(13) .
C13 Cd2 2.713(10) 2_654
C14 C15 1.407(14) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.468(17) .
C16 H16 0.9300 .
C17 C18 1.35(2) .
C17 H17 0.9300 .
C18 C19 1.38(2) .
C18 H18 0.9300 .
C19 C21 1.435(19) .
C19 C20 1.441(13) .
C20 C24 1.449(17) .
C21 C22 1.33(2) .
C21 H21 0.9300 .
C22 C23 1.466(19) .
C22 H22 0.9300 .
C23 C25 1.384(19) .
C23 C24 1.406(15) .
C25 C26 1.334(19) .
C25 H25 0.9300 .
C26 C27 1.336(16) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.422(17) .
C28 H28 0.9300 .
C29 C30 1.33(2) .
C29 H29 0.9300 .
C30 C31 1.359(19) .
C30 H30 0.9300 .
C31 C32 1.428(16) .
C31 C33 1.44(2) .
C32 C36 1.439(16) .
C33 C34 1.31(2) .
C33 H33 0.9300 .
C34 C35 1.42(2) .
C34 H34 0.9300 .
C35 C37 1.37(2) .
C35 C36 1.394(16) .
C37 C38 1.37(2) .
C37 H37 0.9300 .
C38 C39 1.401(17) .
C38 H38 0.9300 .
C39 H39 0.9300 .
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
O5 Cd2 Cl1 Cd1 119.9(2) 2_655 .
O4 Cd2 Cl1 Cd1 34.36(18) 1_545 .
N4 Cd2 Cl1 Cd1 -91.0(2) . .
N3 Cd2 Cl1 Cd1 -31.3(4) . .
O6 Cd2 Cl1 Cd1 174.72(18) 2_655 .
C13 Cd2 Cl1 Cd1 147.5(2) 2_655 .
O3 Cd1 Cl1 Cd2 -76.1(2) 1_545 .
O2 Cd1 Cl1 Cd2 -177.4(4) . .
O1 Cd1 Cl1 Cd2 -175.34(18) . .
N1 Cd1 Cl1 Cd2 32.5(3) . .
N2 Cd1 Cl1 Cd2 96.8(2) . .
O3 Cd1 N1 C16 -2.6(10) 1_545 .
O2 Cd1 N1 C16 87.4(10) . .
O1 Cd1 N1 C16 119.4(9) . .
N2 Cd1 N1 C16 179.3(10) . .
Cl1 Cd1 N1 C16 -108.3(9) . .
O3 Cd1 N1 C20 177.0(8) 1_545 .
O2 Cd1 N1 C20 -93.0(8) . .
O1 Cd1 N1 C20 -61.0(10) . .
N2 Cd1 N1 C20 -1.1(8) . .
Cl1 Cd1 N1 C20 71.4(8) . .
O3 Cd1 N2 C27 161(2) 1_545 .
O2 Cd1 N2 C27 -93.3(11) . .
O1 Cd1 N2 C27 -38.1(11) . .
N1 Cd1 N2 C27 175.0(11) . .
Cl1 Cd1 N2 C27 54.0(10) . .
O3 Cd1 N2 C24 -14(3) 1_545 .
O2 Cd1 N2 C24 92.6(8) . .
O1 Cd1 N2 C24 147.7(8) . .
N1 Cd1 N2 C24 0.8(7) . .
Cl1 Cd1 N2 C24 -120.1(8) . .
O5 Cd2 N3 C28 -40.6(9) 2_655 .
O4 Cd2 N3 C28 45.2(9) 1_545 .
N4 Cd2 N3 C28 177.5(10) . .
O6 Cd2 N3 C28 -96.5(9) 2_655 .
Cl1 Cd2 N3 C28 112.0(9) . .
C13 Cd2 N3 C28 -66.8(10) 2_655 .
O5 Cd2 N3 C32 138.7(7) 2_655 .
O4 Cd2 N3 C32 -135.5(8) 1_545 .
N4 Cd2 N3 C32 -3.2(8) . .
O6 Cd2 N3 C32 82.8(8) 2_655 .
Cl1 Cd2 N3 C32 -68.8(9) . .
C13 Cd2 N3 C32 112.5(8) 2_655 .
O5 Cd2 N4 C36 -79.0(9) 2_655 .
O4 Cd2 N4 C36 67.9(8) 1_545 .
N3 Cd2 N4 C36 4.3(8) . .
O6 Cd2 N4 C36 -109.7(8) 2_655 .
Cl1 Cd2 N4 C36 153.0(7) . .
C13 Cd2 N4 C36 -98.9(8) 2_655 .
O5 Cd2 N4 C39 98.3(9) 2_655 .
O4 Cd2 N4 C39 -114.8(8) 1_545 .
N3 Cd2 N4 C39 -178.4(9) . .
O6 Cd2 N4 C39 67.6(9) 2_655 .
Cl1 Cd2 N4 C39 -29.7(8) . .
C13 Cd2 N4 C39 78.4(9) 2_655 .
O3 Cd1 O1 C1 83.7(6) 1_545 .
O2 Cd1 O1 C1 0.6(5) . .
N1 Cd1 O1 C1 -39.5(8) . .
N2 Cd1 O1 C1 -93.9(6) . .
Cl1 Cd1 O1 C1 -178.0(5) . .
O3 Cd1 O2 C1 -101.9(6) 1_545 .
O1 Cd1 O2 C1 -0.6(5) . .
N1 Cd1 O2 C1 155.4(6) . .
N2 Cd1 O2 C1 85.2(6) . .
Cl1 Cd1 O2 C1 1.9(8) . .
Cd1 O2 C1 O1 1.1(9) . .
Cd1 O2 C1 C2 -174.9(7) . .
Cd1 O1 C1 O2 -1.1(9) . .
Cd1 O1 C1 C2 174.8(8) . .
O2 C1 C2 C3 108.4(10) . .
O1 C1 C2 C3 -67.6(12) . .
O2 C1 C2 C8 -69.0(13) . .
O1 C1 C2 C8 114.9(11) . .
C8 C2 C3 C4 4.2(15) . .
C1 C2 C3 C4 -173.4(9) . .
C2 C3 C4 C6 -3.3(15) . .
C2 C3 C4 C5 179.3(9) . .
Cd1 O3 C5 O4 -2.5(12) 1_565 .
Cd1 O3 C5 C4 173.8(8) 1_565 .
Cd2 O4 C5 O3 -78.3(15) 1_565 .
Cd2 O4 C5 C4 105.1(11) 1_565 .
C3 C4 C5 O3 163.7(10) . .
C6 C4 C5 O3 -13.7(15) . .
C3 C4 C5 O4 -19.6(14) . .
C6 C4 C5 O4 163.0(9) . .
C3 C4 C6 C7 1.4(14) . .
C5 C4 C6 C7 178.9(9) . .
C4 C6 C7 C8 -0.5(15) . .
C6 C7 C8 C2 1.4(14) . .
C6 C7 C8 C9 -175.5(9) . .
C3 C2 C8 C7 -3.2(14) . .
C1 C2 C8 C7 174.2(9) . .
C3 C2 C8 C9 173.6(9) . .
C1 C2 C8 C9 -8.9(15) . .
C7 C8 C9 C10 -40.0(14) . .
C2 C8 C9 C10 143.1(10) . .
C7 C8 C9 C15 136.8(10) . .
C2 C8 C9 C15 -40.1(14) . .
C15 C9 C10 C11 -0.9(15) . .
C8 C9 C10 C11 176.0(9) . .
C9 C10 C11 C12 -1.2(16) . .
C10 C11 C12 C14 3.9(15) . .
C10 C11 C12 C13 -175.0(9) . .
Cd2 O5 C13 O6 3.7(11) 2_654 .
Cd2 O5 C13 C12 -178.1(8) 2_654 .
Cd2 O6 C13 O5 -3.4(10) 2_654 .
Cd2 O6 C13 C12 178.4(9) 2_654 .
C14 C12 C13 O5 175.7(10) . .
C11 C12 C13 O5 -5.4(15) . .
C14 C12 C13 O6 -6.1(16) . .
C11 C12 C13 O6 172.8(10) . .
C14 C12 C13 Cd2 159(7) . 2_654
C11 C12 C13 Cd2 -22(8) . 2_654
C11 C12 C14 C15 -4.4(16) . .
C13 C12 C14 C15 174.5(9) . .
C10 C9 C15 C14 0.3(15) . .
C8 C9 C15 C14 -176.6(9) . .
C12 C14 C15 C9 2.4(16) . .
C20 N1 C16 C17 -1.5(18) . .
Cd1 N1 C16 C17 178.1(8) . .
N1 C16 C17 C18 1(2) . .
C16 C17 C18 C19 0(2) . .
C17 C18 C19 C21 179.7(13) . .
C17 C18 C19 C20 0(2) . .
C16 N1 C20 C19 1.3(17) . .
Cd1 N1 C20 C19 -178.4(8) . .
C16 N1 C20 C24 -179.0(10) . .
Cd1 N1 C20 C24 1.4(13) . .
C18 C19 C20 N1 -0.5(18) . .
C21 C19 C20 N1 179.7(11) . .
C18 C19 C20 C24 179.8(11) . .
C21 C19 C20 C24 0.0(17) . .
C18 C19 C21 C22 179.7(15) . .
C20 C19 C21 C22 0(2) . .
C19 C21 C22 C23 -1(2) . .
C21 C22 C23 C25 -177.2(14) . .
C21 C22 C23 C24 4(2) . .
C27 N2 C24 C23 1.7(17) . .
Cd1 N2 C24 C23 176.2(8) . .
C27 N2 C24 C20 -174.9(11) . .
Cd1 N2 C24 C20 -0.4(13) . .
C25 C23 C24 N2 0.1(16) . .
C22 C23 C24 N2 179.1(11) . .
C25 C23 C24 C20 176.6(10) . .
C22 C23 C24 C20 -4.3(17) . .
N1 C20 C24 N2 -0.7(16) . .
C19 C20 C24 N2 179.1(10) . .
N1 C20 C24 C23 -177.3(11) . .
C19 C20 C24 C23 2.5(16) . .
C24 C23 C25 C26 0.4(18) . .
C22 C23 C25 C26 -178.6(13) . .
C23 C25 C26 C27 -3(2) . .
C24 N2 C27 C26 -4(2) . .
Cd1 N2 C27 C26 -178.2(10) . .
C25 C26 C27 N2 5(2) . .
C32 N3 C28 C29 0.1(17) . .
Cd2 N3 C28 C29 179.4(9) . .
N3 C28 C29 C30 -3(2) . .
C28 C29 C30 C31 3(2) . .
C29 C30 C31 C32 -1(2) . .
C29 C30 C31 C33 178.3(15) . .
C28 N3 C32 C31 1.9(17) . .
Cd2 N3 C32 C31 -177.5(9) . .
C28 N3 C32 C36 -178.7(10) . .
Cd2 N3 C32 C36 2.0(12) . .
C30 C31 C32 N3 -1.6(19) . .
C33 C31 C32 N3 179.2(12) . .
C30 C31 C32 C36 179.0(12) . .
C33 C31 C32 C36 -0.3(18) . .
C30 C31 C33 C34 -179.3(16) . .
C32 C31 C33 C34 0(2) . .
C31 C33 C34 C35 1(3) . .
C33 C34 C35 C37 178.2(16) . .
C33 C34 C35 C36 -1(2) . .
C39 N4 C36 C35 -0.7(16) . .
Cd2 N4 C36 C35 176.8(8) . .
C39 N4 C36 C32 177.6(9) . .
Cd2 N4 C36 C32 -5.0(12) . .
C37 C35 C36 N4 -0.3(18) . .
C34 C35 C36 N4 179.3(12) . .
C37 C35 C36 C32 -178.6(11) . .
C34 C35 C36 C32 1.0(17) . .
N3 C32 C36 N4 2.0(14) . .
C31 C32 C36 N4 -178.6(12) . .
N3 C32 C36 C35 -179.7(11) . .
C31 C32 C36 C35 -0.2(15) . .
C36 C35 C37 C38 1.6(19) . .
C34 C35 C37 C38 -178.0(13) . .
C35 C37 C38 C39 -2(2) . .
C36 N4 C39 C38 0.4(16) . .
Cd2 N4 C39 C38 -176.8(8) . .
C37 C38 C39 N4 0.8(18) . .
