#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:30:13 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/93/7239381.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_7239381
loop_
_publ_author_name
'Bisht, Kamal Kumar'
'Rachuri, Yadagiri'
'Parmar, Bhavesh'
'Suresh, Eringathodi'
_publ_section_title
;
 Structural and functional studies on ternary coordination polymers from
 5-bromoisophthalate and imidazole based flexible linker
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              7352
_journal_paper_doi               10.1039/c3ra45411h
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C41 H45 Br2 Cd2 N4 O13'
_chemical_formula_weight         1186.43
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 92.262(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.285(2)
_cell_length_b                   11.947(2)
_cell_length_c                   32.654(7)
_cell_measurement_reflns_used    5330
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.48
_cell_volume                     4399.0(14)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker Smart Apex ccd diffractometer'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            30525
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    2.852
_exptl_absorpt_correction_T_max  0.8475
_exptl_absorpt_correction_T_min  0.5600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             2356
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.896
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7756
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0863
_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)+(0.0491P)²+67.4437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                6489
_reflns_number_total             7756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra45411h.txt
_cod_data_source_block           YCP8_CdBripBitmb
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'MONOCLINIC' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4399.1(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7239381
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.20044(6) 0.93562(6) 0.17290(2) 0.01388(19) Uani 1 d .
Cd2 Cd -0.04865(6) 1.14457(6) 0.18304(2) 0.0143(2) Uani 1 d .
Br1 Br 0.29143(13) 0.46125(10) 0.01780(4) 0.0394(4) Uani 1 d .
Br2 Br -0.12856(10) 0.54749(9) 0.09251(3) 0.0266(3) Uani 1 d .
N1 N 0.3926(7) 0.9507(7) 0.1929(3) 0.021(2) Uani 1 d .
N2 N 0.5549(8) 0.9734(8) 0.2322(3) 0.025(2) Uani 1 d .
N3 N 0.3958(7) 0.6900(7) 0.3811(3) 0.021(2) Uani 1 d .
N4 N 0.2163(8) 0.6496(7) 0.3578(3) 0.022(2) Uani 1 d .
O1 O 0.2270(7) 0.7986(6) 0.1234(2) 0.0262(18) Uani 1 d .
O2 O 0.1813(6) 0.7302(5) 0.1827(2) 0.0188(16) Uani 1 d .
O3 O 0.0219(7) 0.3319(6) 0.1819(2) 0.0239(17) Uani 1 d .
O4 O 0.0678(6) 0.2214(6) 0.1311(2) 0.0210(17) Uani 1 d .
O5 O -0.0059(6) 0.9541(5) 0.1582(2) 0.0177(16) Uani 1 d .
O6 O -0.1171(6) 0.9722(6) 0.2115(2) 0.0211(17) Uani 1 d .
O7 O -0.1389(6) 0.6011(5) 0.2889(2) 0.0145(15) Uani 1 d .
O8 O -0.1743(6) 0.4471(5) 0.2531(2) 0.0188(16) Uani 1 d .
O9 O 0.2316(6) 1.0595(6) 0.1203(2) 0.0249(17) Uani 1 d D
H9C H 0.208(10) 1.023(9) 0.096(2) 0.050 Uiso 1 d D
H9D H 0.172(8) 1.111(8) 0.127(3) 0.050 Uiso 1 d D
O10 O -0.1548(6) 1.2244(6) 0.2341(2) 0.0211(17) Uani 1 d D
H10C H -0.121(9) 1.297(5) 0.237(4) 0.050 Uiso 1 d D
H10D H -0.227(6) 1.224(9) 0.248(4) 0.050 Uiso 1 d D
O11 O 0.2053(10) 0.9277(8) 0.0533(3) 0.053(3) Uani 1 d .
O12 O 0.5274(10) 0.6698(11) 0.4857(3) 0.067(3) Uani 1 d .
O13 O -0.0004(10) 0.6350(9) 0.5093(3) 0.063(3) Uani 1 d .
C1 C 0.2029(8) 0.7180(9) 0.1461(3) 0.018(2) Uani 1 d .
C2 C 0.1979(8) 0.6018(8) 0.1277(3) 0.014(2) Uani 1 d .
C3 C 0.2416(9) 0.5862(8) 0.0887(3) 0.017(2) Uani 1 d .
H3 H 0.2762 0.6450 0.0749 0.020 Uiso 1 calc R
C4 C 0.2320(9) 0.4805(9) 0.0711(3) 0.020(2) Uani 1 d .
C5 C 0.1825(9) 0.3930(9) 0.0901(3) 0.019(2) Uani 1 d .
H5 H 0.1776 0.3234 0.0774 0.023 Uiso 1 calc R
C6 C 0.1385(9) 0.4082(8) 0.1291(3) 0.016(2) Uani 1 d .
C7 C 0.1480(9) 0.5133(8) 0.1478(3) 0.015(2) Uani 1 d .
H7 H 0.1204 0.5235 0.1740 0.018 Uiso 1 calc R
C8 C 0.0718(9) 0.3153(8) 0.1487(3) 0.017(2) Uani 1 d .
C9 C -0.0714(8) 0.9138(8) 0.1849(3) 0.014(2) Uani 1 d .
C10 C -0.1009(8) 0.7887(8) 0.1828(3) 0.012(2) Uiso 1 d .
C11 C -0.1012(8) 0.7359(9) 0.1451(3) 0.019(2) Uani 1 d .
H11 H -0.0860 0.7752 0.1212 0.023 Uiso 1 calc R
C12 C -0.1246(9) 0.6234(9) 0.1442(3) 0.020(2) Uani 1 d .
C13 C -0.1414(9) 0.5624(9) 0.1786(3) 0.020(2) Uani 1 d .
H13 H -0.1554 0.4858 0.1766 0.024 Uiso 1 calc R
C14 C -0.1376(8) 0.6135(8) 0.2163(3) 0.016(2) Uani 1 d .
C15 C -0.1190(8) 0.7312(9) 0.2183(3) 0.017(2) Uani 1 d .
H15 H -0.1190 0.7685 0.2433 0.020 Uiso 1 calc R
C16 C -0.1492(8) 0.5505(8) 0.2550(3) 0.015(2) Uani 1 d .
C17 C 0.4899(9) 0.9600(9) 0.1686(4) 0.021(2) Uani 1 d .
H17 H 0.4873 0.9554 0.1402 0.026 Uiso 1 calc R
C18 C 0.5884(9) 0.9767(10) 0.1921(4) 0.028(3) Uani 1 d .
H18 H 0.6646 0.9882 0.1830 0.034 Uiso 1 calc R
C19 C 0.4357(9) 0.9572(9) 0.2306(4) 0.021(2) Uani 1 d .
H19 H 0.3902 0.9515 0.2537 0.025 Uiso 1 calc R
C20 C 0.6303(10) 0.9923(11) 0.2686(4) 0.034(3) Uani 1 d .
H20A H 0.6588 1.0688 0.2685 0.041 Uiso 1 calc R
H20B H 0.6987 0.9432 0.2678 0.041 Uiso 1 calc R
C21 C 0.5676(9) 0.9716(9) 0.3079(4) 0.021(2) Uani 1 d .
C22 C 0.5700(9) 0.8673(9) 0.3261(3) 0.022(2) Uani 1 d .
C23 C 0.5179(9) 0.8505(9) 0.3640(3) 0.021(2) Uani 1 d .
C24 C 0.4674(10) 0.9425(11) 0.3835(4) 0.030(3) Uani 1 d .
C25 C 0.4598(11) 1.0436(11) 0.3636(4) 0.036(3) Uani 1 d .
H25 H 0.4192 1.1021 0.3756 0.043 Uiso 1 calc R
C26 C 0.5103(10) 1.0611(9) 0.3265(4) 0.028(3) Uani 1 d .
C27 C 0.5157(9) 0.7382(9) 0.3841(4) 0.024(3) Uani 1 d .
H27A H 0.5708 0.6885 0.3711 0.029 Uiso 1 calc R
H27B H 0.5408 0.7455 0.4128 0.029 Uiso 1 calc R
C28 C 0.3529(10) 0.6092(9) 0.4063(4) 0.027(3) Uani 1 d .
H28 H 0.3917 0.5764 0.4289 0.032 Uiso 1 calc R
C29 C 0.2413(10) 0.5876(10) 0.3912(4) 0.028(3) Uani 1 d .
H29 H 0.1894 0.5367 0.4024 0.033 Uiso 1 calc R
C30 C 0.3106(9) 0.7113(9) 0.3521(3) 0.020(2) Uani 1 d .
H30 H 0.3175 0.7628 0.3310 0.024 Uiso 1 calc R
C31 C 0.6246(10) 0.7683(10) 0.3043(4) 0.029(3) Uani 1 d .
H31A H 0.6431 0.7899 0.2769 0.043 Uiso 1 calc R
H31B H 0.5693 0.7072 0.3032 0.043 Uiso 1 calc R
H31C H 0.6959 0.7455 0.3190 0.043 Uiso 1 calc R
C32 C 0.4146(13) 0.9305(13) 0.4248(4) 0.050(4) Uani 1 d .
H32A H 0.3826 1.0012 0.4330 0.075 Uiso 1 calc R
H32B H 0.4750 0.9072 0.4445 0.075 Uiso 1 calc R
H32C H 0.3525 0.8756 0.4233 0.075 Uiso 1 calc R
C33 C 0.4985(14) 1.1742(11) 0.3062(5) 0.055(4) Uani 1 d .
H33A H 0.4382 1.2168 0.3190 0.082 Uiso 1 calc R
H33B H 0.4771 1.1644 0.2776 0.082 Uiso 1 calc R
H33C H 0.5727 1.2132 0.3088 0.082 Uiso 1 calc R
C34 C 0.6374(14) 0.6382(15) 0.5055(5) 0.062(5) Uani 1 d .
H34A H 0.7034 0.6695 0.4911 0.075 Uiso 1 calc R
H34B H 0.6454 0.5574 0.5060 0.075 Uiso 1 calc R
C35 C 0.6351(13) 0.6838(13) 0.5480(5) 0.057(4) Uani 1 d .
H35A H 0.6771 0.6353 0.5675 0.068 Uiso 1 calc R
H35B H 0.6690 0.7584 0.5497 0.068 Uiso 1 calc R
C36 C 0.5055(17) 0.6855(18) 0.5550(6) 0.081(6) Uani 1 d .
H36 H 0.4675 0.6719 0.5792 0.097 Uiso 1 calc R
C37 C 0.4535(15) 0.7127(19) 0.5161(5) 0.078(6) Uani 1 d .
H37A H 0.4460 0.7932 0.5133 0.094 Uiso 1 calc R
H37B H 0.3750 0.6799 0.5131 0.094 Uiso 1 calc R
C38 C -0.0198(18) 0.7414(13) 0.5246(7) 0.081(6) Uani 1 d .
H38A H 0.0164 0.7490 0.5519 0.098 Uiso 1 calc R
H38B H -0.1042 0.7558 0.5260 0.098 Uiso 1 calc R
C39 C 0.0358(16) 0.8224(13) 0.4953(5) 0.064(5) Uani 1 d .
H39A H -0.0238 0.8713 0.4828 0.077 Uiso 1 calc R
H39B H 0.0955 0.8679 0.5096 0.077 Uiso 1 calc R
C40 C 0.0903(16) 0.7512(15) 0.4640(5) 0.064(5) Uani 1 d .
H40A H 0.1745 0.7409 0.4699 0.076 Uiso 1 calc R
H40B H 0.0783 0.7825 0.4367 0.076 Uiso 1 calc R
C41 C 0.024(2) 0.6442(13) 0.4684(5) 0.072(6) Uani 1 d .
H41A H -0.0493 0.6458 0.4517 0.087 Uiso 1 calc R
H41B H 0.0712 0.5814 0.4599 0.087 Uiso 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'
Br Br -0.2901 2.4595 '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
N1 Cd1 O9 89.5(3) . .
N1 Cd1 O1 96.3(3) . .
O9 Cd1 O1 84.7(3) . .
N1 Cd1 O5 168.8(3) . .
O9 Cd1 O5 88.1(2) . .
O1 Cd1 O5 94.4(3) . .
N1 Cd1 O8 82.0(3) . 2
O9 Cd1 O8 136.6(2) . 2
O1 Cd1 O8 138.4(2) . 2
O5 Cd1 O8 92.3(2) . 2
N1 Cd1 O7 94.4(3) . 2
O9 Cd1 O7 85.2(2) . 2
O1 Cd1 O7 165.2(3) . 2
O5 Cd1 O7 74.5(2) . 2
O8 Cd1 O7 53.6(2) 2 2
N1 Cd1 O2 97.4(3) . .
O9 Cd1 O2 138.3(3) . .
O1 Cd1 O2 53.8(2) . .
O5 Cd1 O2 91.6(2) . .
O8 Cd1 O2 85.0(2) 2 .
O7 Cd1 O2 134.6(2) 2 .
N1 Cd1 C1 98.4(3) . .
O9 Cd1 C1 111.5(3) . .
O1 Cd1 C1 27.0(3) . .
O5 Cd1 C1 92.6(3) . .
O8 Cd1 C1 111.8(3) 2 .
O7 Cd1 C1 158.9(3) 2 .
O2 Cd1 C1 26.8(3) . .
N4 Cd2 O10 88.3(3) 2 .
N4 Cd2 O7 163.4(3) 2 2
O10 Cd2 O7 107.4(3) . 2
N4 Cd2 O4 92.4(3) 2 1_565
O10 Cd2 O4 132.7(2) . 1_565
O7 Cd2 O4 81.2(2) 2 1_565
N4 Cd2 O3 103.7(3) 2 1_565
O10 Cd2 O3 78.8(2) . 1_565
O7 Cd2 O3 85.2(2) 2 1_565
O4 Cd2 O3 55.1(2) 1_565 1_565
N4 Cd2 O6 88.6(3) 2 .
O10 Cd2 O6 83.7(2) . .
O7 Cd2 O6 87.6(2) 2 .
O4 Cd2 O6 143.6(2) 1_565 .
O3 Cd2 O6 158.1(3) 1_565 .
N4 Cd2 O5 90.0(3) 2 .
O10 Cd2 O5 137.3(2) . .
O7 Cd2 O5 74.8(2) 2 .
O4 Cd2 O5 90.0(2) 1_565 .
O3 Cd2 O5 142.4(2) 1_565 .
O6 Cd2 O5 53.6(2) . .
N4 Cd2 C8 99.0(3) 2 1_565
O10 Cd2 C8 105.8(3) . 1_565
O7 Cd2 C8 82.4(3) 2 1_565
O4 Cd2 C8 27.6(3) 1_565 1_565
O3 Cd2 C8 27.5(3) 1_565 1_565
O6 Cd2 C8 167.9(3) . 1_565
O5 Cd2 C8 116.6(3) . 1_565
C19 N1 C17 105.1(9) . .
C19 N1 Cd1 126.7(7) . .
C17 N1 Cd1 128.1(8) . .
C19 N2 C18 106.1(9) . .
C19 N2 C20 126.9(10) . .
C18 N2 C20 126.9(9) . .
C30 N3 C28 107.2(9) . .
C30 N3 C27 127.1(9) . .
C28 N3 C27 125.5(9) . .
C30 N4 C29 106.2(9) . .
C30 N4 Cd2 126.3(7) . 2_545
C29 N4 Cd2 127.4(8) . 2_545
C1 O1 Cd1 95.3(6) . .
C1 O2 Cd1 88.3(6) . .
C8 O3 Cd2 91.6(6) . 1_545
C8 O4 Cd2 91.7(6) . 1_545
C9 O5 Cd1 115.0(6) . .
C9 O5 Cd2 89.8(6) . .
Cd1 O5 Cd2 102.8(3) . .
C9 O6 Cd2 93.6(6) . .
C16 O7 Cd2 120.1(6) . 2_545
C16 O7 Cd1 92.4(6) . 2_545
Cd2 O7 Cd1 104.6(3) 2_545 2_545
C16 O8 Cd1 92.4(6) . 2_545
Cd1 O9 H9C 107(8) . .
Cd1 O9 H9D 97(8) . .
H9C O9 H9D 108(3) . .
Cd2 O10 H10C 103(6) . .
Cd2 O10 H10D 146(7) . .
H10C O10 H10D 108(3) . .
C37 O12 C34 107.8(12) . .
C41 O13 C38 108.3(13) . .
O2 C1 O1 122.5(10) . .
O2 C1 C2 119.0(9) . .
O1 C1 C2 118.4(9) . .
O2 C1 Cd1 64.9(5) . .
O1 C1 Cd1 57.7(5) . .
C2 C1 Cd1 174.6(7) . .
C7 C2 C3 119.8(9) . .
C7 C2 C1 121.7(9) . .
C3 C2 C1 118.4(9) . .
C4 C3 C2 118.3(9) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C5 C4 C3 122.9(10) . .
C5 C4 Br1 119.5(8) . .
C3 C4 Br1 117.6(8) . .
C4 C5 C6 119.1(10) . .
C4 C5 H5 120.5 . .
C6 C5 H5 120.5 . .
C7 C6 C5 119.3(9) . .
C7 C6 C8 120.8(9) . .
C5 C6 C8 119.6(9) . .
C2 C7 C6 120.6(9) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
O3 C8 O4 121.5(9) . .
O3 C8 C6 120.1(9) . .
O4 C8 C6 118.4(9) . .
O3 C8 Cd2 60.9(5) . 1_545
O4 C8 Cd2 60.6(5) . 1_545
C6 C8 Cd2 179.1(7) . 1_545
O6 C9 O5 122.7(9) . .
O6 C9 C10 119.0(9) . .
O5 C9 C10 118.2(9) . .
C15 C10 C11 122.0(9) . .
C15 C10 C9 119.3(9) . .
C11 C10 C9 118.6(9) . .
C12 C11 C10 117.3(10) . .
C12 C11 H11 121.3 . .
C10 C11 H11 121.3 . .
C13 C12 C11 122.9(10) . .
C13 C12 Br2 118.3(8) . .
C11 C12 Br2 118.7(8) . .
C12 C13 C14 120.1(10) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C15 118.7(9) . .
C13 C14 C16 122.5(9) . .
C15 C14 C16 118.8(10) . .
C10 C15 C14 118.9(10) . .
C10 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
O7 C16 O8 121.4(9) . .
O7 C16 C14 119.8(9) . .
O8 C16 C14 118.7(9) . .
C18 C17 N1 110.1(10) . .
C18 C17 H17 124.9 . .
N1 C17 H17 124.9 . .
C17 C18 N2 106.6(9) . .
C17 C18 H18 126.7 . .
N2 C18 H18 126.7 . .
N1 C19 N2 112.0(10) . .
N1 C19 H19 124.0 . .
N2 C19 H19 124.0 . .
N2 C20 C21 113.0(9) . .
N2 C20 H20A 109.0 . .
C21 C20 H20A 109.0 . .
N2 C20 H20B 109.0 . .
C21 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
C22 C21 C26 120.2(11) . .
C22 C21 C20 120.8(10) . .
C26 C21 C20 119.0(10) . .
C21 C22 C23 120.4(10) . .
C21 C22 C31 120.1(10) . .
C23 C22 C31 119.5(10) . .
C24 C23 C22 118.8(11) . .
C24 C23 C27 119.3(10) . .
C22 C23 C27 122.0(10) . .
C25 C24 C23 119.5(12) . .
C25 C24 C32 119.3(12) . .
C23 C24 C32 121.1(12) . .
C26 C25 C24 122.1(12) . .
C26 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
C25 C26 C21 118.8(11) . .
C25 C26 C33 119.5(12) . .
C21 C26 C33 121.7(12) . .
N3 C27 C23 110.7(8) . .
N3 C27 H27A 109.5 . .
C23 C27 H27A 109.5 . .
N3 C27 H27B 109.5 . .
C23 C27 H27B 109.5 . .
H27A C27 H27B 108.1 . .
C29 C28 N3 105.1(10) . .
C29 C28 H28 127.5 . .
N3 C28 H28 127.5 . .
N4 C29 C28 110.7(11) . .
N4 C29 H29 124.7 . .
C28 C29 H29 124.7 . .
N4 C30 N3 110.8(9) . .
N4 C30 H30 124.6 . .
N3 C30 H30 124.6 . .
C22 C31 H31A 109.5 . .
C22 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C22 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C24 C32 H32A 109.5 . .
C24 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C24 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C26 C33 H33A 109.5 . .
C26 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C26 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O12 C34 C35 106.1(12) . .
O12 C34 H34A 110.5 . .
C35 C34 H34A 110.5 . .
O12 C34 H34B 110.5 . .
C35 C34 H34B 110.5 . .
H34A C34 H34B 108.7 . .
C36 C35 C34 101.5(13) . .
C36 C35 H35A 111.5 . .
C34 C35 H35A 111.5 . .
C36 C35 H35B 111.5 . .
C34 C35 H35B 111.5 . .
H35A C35 H35B 109.3 . .
C37 C36 C35 104.0(16) . .
C37 C36 H36 128.0 . .
C35 C36 H36 128.0 . .
C36 C37 O12 108.1(15) . .
C36 C37 H37A 110.1 . .
O12 C37 H37A 110.1 . .
C36 C37 H37B 110.1 . .
O12 C37 H37B 110.1 . .
H37A C37 H37B 108.4 . .
O13 C38 C39 106.5(14) . .
O13 C38 H38A 110.4 . .
C39 C38 H38A 110.4 . .
O13 C38 H38B 110.4 . .
C39 C38 H38B 110.4 . .
H38A C38 H38B 108.6 . .
C40 C39 C38 105.2(13) . .
C40 C39 H39A 110.7 . .
C38 C39 H39A 110.7 . .
C40 C39 H39B 110.7 . .
C38 C39 H39B 110.7 . .
H39A C39 H39B 108.8 . .
C39 C40 C41 101.6(14) . .
C39 C40 H40A 111.5 . .
C41 C40 H40A 111.5 . .
C39 C40 H40B 111.5 . .
C41 C40 H40B 111.5 . .
H40A C40 H40B 109.3 . .
O13 C41 C40 106.4(13) . .
O13 C41 H41A 110.5 . .
C40 C41 H41A 110.5 . .
O13 C41 H41B 110.5 . .
C40 C41 H41B 110.5 . .
H41A C41 H41B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.247(9) .
Cd1 O9 2.304(8) .
Cd1 O1 2.328(7) .
Cd1 O5 2.369(7) .
Cd1 O8 2.450(7) 2
Cd1 O7 2.452(7) 2
Cd1 O2 2.486(6) .
Cd1 C1 2.743(11) .
Cd2 N4 2.272(9) 2
Cd2 O10 2.299(7) .
Cd2 O7 2.331(7) 2
Cd2 O4 2.371(7) 1_565
Cd2 O3 2.376(7) 1_565
Cd2 O6 2.399(7) .
Cd2 O5 2.470(7) .
Cd2 C8 2.719(10) 1_565
Br1 C4 1.905(10) .
Br2 C12 1.916(10) .
N1 C19 1.308(14) .
N1 C17 1.385(13) .
N2 C19 1.357(13) .
N2 C18 1.379(15) .
N2 C20 1.453(15) .
N3 C30 1.345(14) .
N3 C28 1.369(14) .
N3 C27 1.471(13) .
N4 C30 1.314(13) .
N4 C29 1.338(14) .
N4 Cd2 2.272(9) 2_545
O1 C1 1.251(13) .
O2 C1 1.238(12) .
O3 C8 1.257(12) .
O3 Cd2 2.376(7) 1_545
O4 C8 1.261(12) .
O4 Cd2 2.371(7) 1_545
O5 C9 1.262(12) .
O6 C9 1.240(12) .
O7 C16 1.264(12) .
O7 Cd2 2.331(6) 2_545
O7 Cd1 2.452(7) 2_545
O8 C16 1.268(12) .
O8 Cd1 2.450(7) 2_545
O9 H9C 0.95(2) .
O9 H9D 0.95(2) .
O10 H10C 0.95(2) .
O10 H10D 0.95(2) .
O12 C37 1.417(19) .
O12 C34 1.427(18) .
O13 C41 1.378(18) .
O13 C38 1.386(18) .
C1 C2 1.513(14) .
C2 C7 1.375(14) .
C2 C3 1.397(14) .
C3 C4 1.389(15) .
C3 H3 0.9300 .
C4 C5 1.348(15) .
C5 C6 1.398(14) .
C5 H5 0.9300 .
C6 C7 1.398(14) .
C6 C8 1.497(14) .
C7 H7 0.9300 .
C8 Cd2 2.719(10) 1_545
C9 C10 1.533(13) .
C10 C15 1.371(14) .
C10 C11 1.383(14) .
C11 C12 1.369(15) .
C11 H11 0.9300 .
C12 C13 1.358(15) .
C13 C14 1.374(15) .
C13 H13 0.9300 .
C14 C15 1.422(14) .
C14 C16 1.480(14) .
C15 H15 0.9300 .
C17 C18 1.339(16) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.509(16) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.381(15) .
C21 C26 1.402(16) .
C22 C23 1.405(15) .
C22 C31 1.523(16) .
C23 C24 1.402(16) .
C23 C27 1.495(15) .
C24 C25 1.374(18) .
C24 C32 1.501(18) .
C25 C26 1.374(18) .
C25 H25 0.9300 .
C26 C33 1.509(17) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.359(16) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.49(2) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.49(2) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.41(2) .
C36 H36 0.9300 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.51(2) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.48(2) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.49(2) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
