#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:01:11 +0100 (jue 24 de mar de 2016) $
#$Revision: 179551 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/20/4502035.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_4502035
loop_
_publ_author_name
'Kong, Guo-Qiang'
'Wu, Chuan-De'
_publ_section_title
;
 Four Novel Coordination Polymers Based on a Flexible Zwitterionic Ligand
 and Their Framework Dependent Luminescent Properties
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4590
_journal_paper_doi               10.1021/cg100885e
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C60 H62 Br2 Cd2 N8 O22'
_chemical_formula_weight         1631.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 118.818(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.3519(11)
_cell_length_b                   14.8394(7)
_cell_length_c                   15.1860(4)
_cell_measurement_reflns_used    19756
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      3.36
_cell_volume                     6190.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.1366
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19756
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    2.065
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.784
_refine_diff_density_min         -1.967
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         10071
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0974
_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)+(0.0843P)²+52.5630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2551
_refine_ls_wR_factor_ref         0.2646
_reflns_number_gt                5090
_reflns_number_total             10071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100885e_si_002.cif
_cod_data_source_block           New3
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4502035
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.20086(4) 0.74031(7) 0.20009(7) 0.0348(3) Uani 1 1 d .
Cd2 Cd 0.71186(4) 0.75533(8) 0.95827(7) 0.0333(3) Uani 1 1 d .
Br1 Br 0.27968(12) 0.7088(3) 0.3745(2) 0.1333(12) Uani 1 1 d .
Br2 Br 0.79163(7) 0.80839(14) 0.96089(14) 0.0653(6) Uani 1 1 d .
O1 O 0.1442(5) -0.1077(10) 0.0949(9) 0.084(4) Uani 1 1 d .
O2 O 0.2139(5) -0.1495(8) 0.1121(9) 0.068(4) Uani 1 1 d .
O3 O -0.1006(4) 0.3285(9) -0.1540(8) 0.065(4) Uani 1 1 d .
O4 O -0.1578(4) 0.2475(9) -0.2739(9) 0.056(3) Uani 1 1 d .
O5 O 0.2108(4) 0.5279(8) 0.1624(7) 0.049(3) Uani 1 1 d .
O6 O 0.1941(4) 0.6558(8) 0.0784(7) 0.052(3) Uani 1 1 d .
O7 O 0.3370(11) 1.0757(14) 0.5439(13) 0.207(14) Uani 1 1 d .
O8 O 0.2755(4) 1.1456(8) 0.4346(9) 0.057(3) Uani 1 1 d .
O9 O 0.3203(7) 0.4472(10) 0.5393(12) 0.116(7) Uani 1 1 d .
O10 O 0.3055(4) 0.3314(8) 0.4416(8) 0.058(3) Uani 1 1 d .
O11 O 0.6656(4) 0.7557(8) 0.7946(7) 0.050(3) Uani 1 1 d .
O12 O 0.6053(4) 0.7886(12) 0.8152(8) 0.087(5) Uani 1 1 d .
N1 N 0.1409(5) 0.0271(8) -0.2062(9) 0.041(3) Uani 1 1 d .
N2 N -0.0358(4) 0.2861(9) -0.3948(8) 0.044(3) Uani 1 1 d .
N3 N 0.1724(4) 0.4392(8) -0.1839(8) 0.034(3) Uani 1 1 d .
N4 N 0.3227(4) 0.9345(8) 0.2399(8) 0.034(3) Uani 1 1 d .
N5 N 0.3750(4) 0.5316(7) 0.2918(8) 0.032(3) Uani 1 1 d .
N6 N 0.5395(4) 0.8151(10) 0.4486(9) 0.050(4) Uani 1 1 d .
C1 C 0.1066(5) 0.1606(10) -0.3217(9) 0.033(4) Uani 1 1 d .
C2 C 0.1405(5) 0.2286(11) -0.2938(9) 0.037(4) Uani 1 1 d .
C3 C 0.1255(5) 0.3161(10) -0.3116(9) 0.030(3) Uani 1 1 d .
C4 C 0.0762(5) 0.3389(10) -0.3629(11) 0.036(4) Uani 1 1 d .
C5 C 0.0416(6) 0.2733(11) -0.3980(10) 0.043(4) Uani 1 1 d .
C6 C 0.0557(5) 0.1816(11) -0.3765(10) 0.041(4) Uani 1 1 d .
C7 C 0.1242(7) 0.0619(11) -0.3105(11) 0.055(5) Uani 1 1 d .
H7A H 0.0978 0.0245 -0.3584 0.067 Uiso 1 1 calc R
H7B H 0.1508 0.0581 -0.3259 0.067 Uiso 1 1 calc R
C8 C 0.1966(5) 0.2024(12) -0.2363(11) 0.049(4) Uani 1 1 d .
H8A H 0.2160 0.2560 -0.2223 0.074 Uiso 1 1 calc R
H8B H 0.2037 0.1627 -0.2775 0.074 Uiso 1 1 calc R
H8C H 0.2041 0.1727 -0.1743 0.074 Uiso 1 1 calc R
C9 C 0.1637(6) 0.3948(10) -0.2806(10) 0.040(4) Uani 1 1 d .
H9A H 0.1943 0.3710 -0.2724 0.048 Uiso 1 1 calc R
H9B H 0.1521 0.4394 -0.3338 0.048 Uiso 1 1 calc R
C10 C 0.0610(6) 0.4377(11) -0.3824(12) 0.055(5) Uani 1 1 d .
H10A H 0.0261 0.4418 -0.4180 0.083 Uiso 1 1 calc R
H10B H 0.0740 0.4645 -0.4220 0.083 Uiso 1 1 calc R
H10C H 0.0733 0.4690 -0.3195 0.083 Uiso 1 1 calc R
C11 C -0.0112(5) 0.2925(12) -0.4558(12) 0.049(4) Uani 1 1 d .
H11A H -0.0159 0.3526 -0.4840 0.059 Uiso 1 1 calc R
H11B H -0.0261 0.2502 -0.5112 0.059 Uiso 1 1 calc R
C12 C 0.0198(6) 0.1049(11) -0.4126(11) 0.055(5) Uani 1 1 d .
H12A H -0.0127 0.1286 -0.4483 0.083 Uiso 1 1 calc R
H12B H 0.0233 0.0704 -0.3560 0.083 Uiso 1 1 calc R
H12C H 0.0258 0.0670 -0.4567 0.083 Uiso 1 1 calc R
C13 C 0.1148(6) 0.0429(12) -0.1604(11) 0.048(4) Uani 1 1 d .
H13A H 0.0893 0.0840 -0.1878 0.058 Uiso 1 1 calc R
C14 C 0.1253(6) -0.0019(11) -0.0712(11) 0.043(4) Uani 1 1 d .
H14A H 0.1047 0.0041 -0.0433 0.052 Uiso 1 1 calc R
C15 C 0.1652(6) -0.0537(10) -0.0261(12) 0.043(4) Uani 1 1 d .
C16 C 0.1947(6) -0.0646(11) -0.0703(11) 0.049(4) Uani 1 1 d .
H16A H 0.2226 -0.0998 -0.0393 0.058 Uiso 1 1 calc R
C17 C 0.1820(6) -0.0229(10) -0.1604(11) 0.041(4) Uani 1 1 d .
H17A H 0.2018 -0.0291 -0.1900 0.049 Uiso 1 1 calc R
C18 C 0.1766(7) -0.1079(11) 0.0671(12) 0.045(4) Uani 1 1 d .
C19 C -0.0808(6) 0.2412(11) -0.4336(11) 0.045(4) Uani 1 1 d .
H19A H -0.0944 0.2139 -0.4964 0.054 Uiso 1 1 calc R
C20 C -0.1045(7) 0.2384(11) -0.3775(12) 0.058(5) Uani 1 1 d .
H20A H -0.1333 0.2058 -0.4017 0.070 Uiso 1 1 calc R
C21 C -0.0871(6) 0.2818(10) -0.2870(11) 0.041(4) Uani 1 1 d .
C22 C -0.0430(7) 0.3224(13) -0.2494(12) 0.059(5) Uani 1 1 d .
H22A H -0.0294 0.3482 -0.1858 0.071 Uiso 1 1 calc R
C23 C -0.0181(6) 0.3265(13) -0.3026(12) 0.058(5) Uani 1 1 d .
H23A H 0.0114 0.3572 -0.2756 0.069 Uiso 1 1 calc R
C24 C -0.1181(7) 0.2830(11) -0.2320(11) 0.042(4) Uani 1 1 d .
C25 C 0.1697(5) 0.3926(11) -0.1102(11) 0.038(4) Uani 1 1 d .
H25A H 0.1606 0.3323 -0.1194 0.045 Uiso 1 1 calc R
C26 C 0.1803(6) 0.4337(12) -0.0252(11) 0.047(4) Uani 1 1 d .
H26A H 0.1793 0.4007 0.0258 0.057 Uiso 1 1 calc R
C27 C 0.1930(5) 0.5248(10) -0.0086(11) 0.035(4) Uani 1 1 d .
C28 C 0.1953(6) 0.5682(11) -0.0850(11) 0.043(4) Uani 1 1 d .
H28A H 0.2040 0.6287 -0.0784 0.052 Uiso 1 1 calc R
C29 C 0.1851(6) 0.5240(10) -0.1695(12) 0.042(4) Uani 1 1 d .
H29A H 0.1871 0.5551 -0.2205 0.051 Uiso 1 1 calc R
C30 C 0.2003(5) 0.5719(10) 0.0891(11) 0.033(3) Uani 1 1 d .
C31 C 0.3733(5) 0.8178(10) 0.2077(10) 0.036(4) Uani 1 1 d .
C32 C 0.4190(6) 0.8543(9) 0.2524(10) 0.031(3) Uani 1 1 d .
C33 C 0.4601(5) 0.7953(11) 0.2910(10) 0.036(4) Uani 1 1 d .
C34 C 0.4528(5) 0.7008(11) 0.2854(10) 0.036(4) Uani 1 1 d .
C35 C 0.4044(6) 0.6668(10) 0.2371(10) 0.035(4) Uani 1 1 d .
C36 C 0.3644(5) 0.7263(11) 0.1999(10) 0.038(4) Uani 1 1 d .
C37 C 0.3294(5) 0.8817(11) 0.1649(11) 0.041(4) Uani 1 1 d .
H37A H 0.3325 0.9233 0.1192 0.049 Uiso 1 1 calc R
H37B H 0.3002 0.8464 0.1259 0.049 Uiso 1 1 calc R
C38 C 0.4272(6) 0.9540(11) 0.2605(13) 0.056(5) Uani 1 1 d .
H38A H 0.3964 0.9845 0.2330 0.084 Uiso 1 1 calc R
H38B H 0.4437 0.9712 0.2238 0.084 Uiso 1 1 calc R
H38C H 0.4467 0.9704 0.3298 0.084 Uiso 1 1 calc R
C39 C 0.5101(5) 0.8304(11) 0.3376(9) 0.040(4) Uani 1 1 d .
H39A H 0.5087 0.8947 0.3248 0.048 Uiso 1 1 calc R
H39B H 0.5269 0.8026 0.3051 0.048 Uiso 1 1 calc R
C40 C 0.4930(6) 0.6336(12) 0.3180(13) 0.063(5) Uani 1 1 d .
H40A H 0.4796 0.5738 0.3067 0.095 Uiso 1 1 calc R
H40B H 0.5153 0.6415 0.3883 0.095 Uiso 1 1 calc R
H40C H 0.5099 0.6421 0.2801 0.095 Uiso 1 1 calc R
C41 C 0.3931(6) 0.5677(10) 0.2261(11) 0.040(4) Uani 1 1 d .
H41A H 0.3690 0.5559 0.1568 0.048 Uiso 1 1 calc R
H41B H 0.4224 0.5351 0.2393 0.048 Uiso 1 1 calc R
C42 C 0.3130(5) 0.6911(11) 0.1472(10) 0.040(4) Uani 1 1 d .
H42A H 0.2906 0.7407 0.1268 0.061 Uiso 1 1 calc R
H42B H 0.3078 0.6529 0.1921 0.061 Uiso 1 1 calc R
H42C H 0.3079 0.6572 0.0891 0.061 Uiso 1 1 calc R
C43 C 0.3027(5) 1.0143(11) 0.2166(9) 0.040(4) Uani 1 1 d .
H43A H 0.2937 1.0376 0.1532 0.048 Uiso 1 1 calc R
C44 C 0.2945(5) 1.0652(10) 0.2833(10) 0.036(4) Uani 1 1 d .
H44A H 0.2796 1.1213 0.2653 0.043 Uiso 1 1 calc R
C45 C 0.3091(5) 1.0299(10) 0.3764(10) 0.037(4) Uani 1 1 d .
C46 C 0.3265(7) 0.9399(13) 0.3978(12) 0.067(6) Uani 1 1 d .
H46A H 0.3315 0.9124 0.4570 0.081 Uiso 1 1 calc R
C47 C 0.3357(7) 0.8953(11) 0.3332(12) 0.058(5) Uani 1 1 d .
H47A H 0.3505 0.8389 0.3496 0.070 Uiso 1 1 calc R
C48 C 0.3041(6) 1.0894(13) 0.4575(11) 0.048(5) Uani 1 1 d .
C49 C 0.3893(6) 0.5580(11) 0.3845(11) 0.049(4) Uani 1 1 d .
H49A H 0.4121 0.6041 0.4118 0.059 Uiso 1 1 calc R
C50 C 0.3716(6) 0.5197(11) 0.4415(11) 0.048(4) Uani 1 1 d .
H50A H 0.3824 0.5404 0.5067 0.058 Uiso 1 1 calc R
C51 C 0.3400(5) 0.4552(10) 0.4072(10) 0.033(3) Uani 1 1 d .
C52 C 0.3233(5) 0.4242(10) 0.3085(11) 0.041(4) Uani 1 1 d .
H52A H 0.3011 0.3770 0.2829 0.049 Uiso 1 1 calc R
C53 C 0.3404(5) 0.4650(11) 0.2506(10) 0.043(4) Uani 1 1 d .
H53A H 0.3286 0.4478 0.1840 0.051 Uiso 1 1 calc R
C54 C 0.3205(6) 0.4081(12) 0.4686(11) 0.042(4) Uani 1 1 d .
C55 C 0.5840(6) 0.7820(13) 0.4867(11) 0.055(5) Uani 1 1 d .
H55A H 0.5956 0.7625 0.4440 0.066 Uiso 1 1 calc R
C56 C 0.6134(5) 0.7760(11) 0.5897(10) 0.044(4) Uani 1 1 d .
H56A H 0.6461 0.7608 0.6163 0.052 Uiso 1 1 calc R
C57 C 0.5936(5) 0.7933(10) 0.6542(9) 0.031(3) Uani 1 1 d U
C58 C 0.5478(6) 0.8239(14) 0.6153(12) 0.067(6) Uani 1 1 d .
H58A H 0.5345 0.8379 0.6567 0.081 Uiso 1 1 calc R
C59 C 0.5198(6) 0.8345(14) 0.5087(11) 0.065(6) Uani 1 1 d .
H59A H 0.4878 0.8547 0.4804 0.079 Uiso 1 1 calc R
C60 C 0.6255(6) 0.7805(11) 0.7684(12) 0.043(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'
O O 0.0106 0.0060 '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'
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
O4 Cd1 O6 132.2(5) 3_565 .
O4 Cd1 O2 125.9(5) 3_565 1_565
O6 Cd1 O2 83.4(5) . 1_565
O4 Cd1 Br1 90.6(3) 3_565 .
O6 Cd1 Br1 114.4(3) . .
O2 Cd1 Br1 111.7(3) 1_565 .
O10 Cd2 O11 122.9(4) 2_656 .
O10 Cd2 O8 83.3(5) 2_656 2_646
O11 Cd2 O8 128.7(4) . 2_646
O10 Cd2 Br2 113.4(3) 2_656 .
O11 Cd2 Br2 97.0(3) . .
O8 Cd2 Br2 112.5(3) 2_646 .
C18 O2 Cd1 107.6(11) . 1_545
C24 O4 Cd1 115.8(10) . 3_565
C30 O6 Cd1 121.3(10) . .
C48 O8 Cd2 118.5(11) . 2_656
C54 O10 Cd2 115.8(10) . 2_646
C60 O11 Cd2 113.4(10) . .
C13 N1 C17 120.3(13) . .
C13 N1 C7 120.2(14) . .
C17 N1 C7 119.5(13) . .
C23 N2 C19 117.6(12) . .
C23 N2 C11 122.7(13) . .
C19 N2 C11 119.5(12) . .
C29 N3 C25 119.3(13) . .
C29 N3 C9 118.8(12) . .
C25 N3 C9 121.9(12) . .
C43 N4 C47 121.2(12) . .
C43 N4 C37 120.0(11) . .
C47 N4 C37 118.7(12) . .
C49 N5 C53 119.2(12) . .
C49 N5 C41 125.1(12) . .
C53 N5 C41 115.6(11) . .
C55 N6 C59 120.7(13) . .
C55 N6 C39 119.7(12) . .
C59 N6 C39 119.5(13) . .
C2 C1 C6 119.8(14) . .
C2 C1 C7 118.7(14) . .
C6 C1 C7 120.5(14) . .
C3 C2 C1 119.8(13) . .
C3 C2 C8 121.8(13) . .
C1 C2 C8 118.4(14) . .
C2 C3 C4 121.7(13) . .
C2 C3 C9 120.4(12) . .
C4 C3 C9 117.8(13) . .
C5 C4 C3 120.3(14) . .
C5 C4 C10 119.8(14) . .
C3 C4 C10 119.9(14) . .
C4 C5 C6 119.7(14) . .
C4 C5 C11 123.2(15) . .
C6 C5 C11 117.1(14) . .
C5 C6 C1 118.5(13) . .
C5 C6 C12 123.0(14) . .
C1 C6 C12 118.4(15) . .
N1 C7 C1 111.6(12) . .
N3 C9 C3 111.6(11) . .
N2 C11 C5 113.0(13) . .
N1 C13 C14 120.5(14) . .
C15 C14 C13 119.5(14) . .
C14 C15 C16 119.7(15) . .
C14 C15 C18 121.5(14) . .
C16 C15 C18 118.5(15) . .
C17 C16 C15 119.2(15) . .
N1 C17 C16 120.3(14) . .
O2 C18 O1 121.7(16) . .
O2 C18 C15 122.1(15) . .
O1 C18 C15 116.2(16) . .
C20 C19 N2 119.2(14) . .
C21 C20 C19 122.3(16) . .
C22 C21 C20 117.6(14) . .
C22 C21 C24 122.7(14) . .
C20 C21 C24 119.6(15) . .
C21 C22 C23 121.8(17) . .
C22 C23 N2 121.2(16) . .
O4 C24 O3 127.6(15) . .
O4 C24 C21 117.4(14) . .
O3 C24 C21 114.6(16) . .
C26 C25 N3 119.2(15) . .
C25 C26 C27 122.6(14) . .
C28 C27 C26 115.6(14) . .
C28 C27 C30 123.9(14) . .
C26 C27 C30 120.3(13) . .
C29 C28 C27 120.1(15) . .
N3 C29 C28 123.2(15) . .
O5 C30 O6 128.2(14) . .
O5 C30 C27 119.5(13) . .
O6 C30 C27 112.3(13) . .
C32 C31 C36 123.6(13) . .
C32 C31 C37 118.6(14) . .
C36 C31 C37 117.9(13) . .
C31 C32 C33 118.9(13) . .
C31 C32 C38 121.9(14) . .
C33 C32 C38 119.2(14) . .
C34 C33 C32 119.7(13) . .
C34 C33 C39 118.9(14) . .
C32 C33 C39 121.4(14) . .
C33 C34 C35 118.9(14) . .
C33 C34 C40 123.8(14) . .
C35 C34 C40 117.0(15) . .
C36 C35 C34 120.4(14) . .
C36 C35 C41 116.8(14) . .
C34 C35 C41 122.7(14) . .
C31 C36 C35 118.5(14) . .
C31 C36 C42 120.6(13) . .
C35 C36 C42 120.9(14) . .
N4 C37 C31 115.6(12) . .
C33 C39 N6 115.0(11) . .
N5 C41 C35 115.4(11) . .
N4 C43 C44 122.1(12) . .
C45 C44 C43 117.5(14) . .
C44 C45 C46 119.9(13) . .
C44 C45 C48 118.9(13) . .
C46 C45 C48 121.2(12) . .
C47 C46 C45 119.8(15) . .
C46 C47 N4 118.8(15) . .
O8 C48 O7 124.9(18) . .
O8 C48 C45 121.7(13) . .
O7 C48 C45 112.9(17) . .
N5 C49 C50 121.6(14) . .
C51 C50 C49 121.5(14) . .
C50 C51 C52 119.4(13) . .
C50 C51 C54 123.6(13) . .
C52 C51 C54 117.0(13) . .
C53 C52 C51 118.7(14) . .
C52 C53 N5 119.5(13) . .
O9 C54 O10 124.9(16) . .
O9 C54 C51 119.8(15) . .
O10 C54 C51 115.3(14) . .
N6 C55 C56 120.5(13) . .
C55 C56 C57 119.7(13) . .
C58 C57 C56 119.3(13) . .
C58 C57 C60 121.0(14) . .
C56 C57 C60 119.6(13) . .
C57 C58 C59 118.6(14) . .
N6 C59 C58 120.5(15) . .
O12 C60 O11 129.2(16) . .
O12 C60 C57 115.2(16) . .
O11 C60 C57 115.3(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.139(10) 3_565
Cd1 O6 2.158(10) .
Cd1 O2 2.271(11) 1_565
Cd1 Br1 2.652(3) .
Cd2 O10 2.165(11) 2_656
Cd2 O11 2.193(9) .
Cd2 O8 2.199(10) 2_646
Cd2 Br2 2.604(2) .
O1 C18 1.275(19) .
O2 C18 1.202(19) .
O2 Cd1 2.271(11) 1_545
O3 C24 1.237(18) .
O4 C24 1.212(19) .
O4 Cd1 2.139(10) 3_565
O5 C30 1.192(16) .
O6 C30 1.259(17) .
O7 C48 1.23(2) .
O8 C48 1.149(19) .
O8 Cd2 2.199(10) 2_656
O9 C54 1.224(18) .
O10 C54 1.224(18) .
O10 Cd2 2.165(11) 2_646
O11 C60 1.180(18) .
O12 C60 1.164(18) .
N1 C13 1.325(17) .
N1 C17 1.354(19) .
N1 C7 1.501(17) .
N2 C23 1.37(2) .
N2 C19 1.408(19) .
N2 C11 1.466(17) .
N3 C29 1.305(18) .
N3 C25 1.352(17) .
N3 C9 1.510(16) .
N4 C43 1.307(17) .
N4 C47 1.399(17) .
N4 C37 1.477(17) .
N5 C49 1.315(16) .
N5 C53 1.376(17) .
N5 C41 1.468(17) .
N6 C55 1.320(19) .
N6 C59 1.358(18) .
N6 C39 1.499(17) .
C1 C2 1.375(19) .
C1 C6 1.43(2) .
C1 C7 1.54(2) .
C2 C3 1.36(2) .
C2 C8 1.59(2) .
C3 C4 1.396(19) .
C3 C9 1.58(2) .
C4 C5 1.36(2) .
C4 C10 1.53(2) .
C5 C6 1.42(2) .
C5 C11 1.48(2) .
C6 C12 1.51(2) .
C13 C14 1.40(2) .
C14 C15 1.34(2) .
C15 C16 1.39(2) .
C15 C18 1.51(2) .
C16 C17 1.37(2) .
C19 C20 1.37(2) .
C20 C21 1.37(2) .
C21 C22 1.36(2) .
C21 C24 1.56(2) .
C22 C23 1.37(2) .
C25 C26 1.32(2) .
C26 C27 1.40(2) .
C27 C28 1.36(2) .
C27 C30 1.554(19) .
C28 C29 1.34(2) .
C31 C32 1.37(2) .
C31 C36 1.38(2) .
C31 C37 1.53(2) .
C32 C33 1.43(2) .
C32 C38 1.50(2) .
C33 C34 1.42(2) .
C33 C39 1.47(2) .
C34 C35 1.42(2) .
C34 C40 1.49(2) .
C35 C36 1.41(2) .
C35 C41 1.503(19) .
C36 C42 1.505(19) .
C43 C44 1.382(19) .
C44 C45 1.363(18) .
C45 C46 1.42(2) .
C45 C48 1.58(2) .
C46 C47 1.32(2) .
C49 C50 1.36(2) .
C50 C51 1.29(2) .
C51 C52 1.406(19) .
C51 C54 1.51(2) .
C52 C53 1.370(19) .
C55 C56 1.38(2) .
C56 C57 1.415(19) .
C57 C58 1.34(2) .
C57 C60 1.539(19) .
C58 C59 1.43(2) .
