#------------------------------------------------------------------------------
#$Date: 2021-11-17 10:54:17 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270717 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565283.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_1565283
loop_
_publ_author_name
'Xu, Jie'
'Zhu, Peizhi'
'Wang, Yue'
'Zhang, Kou-Lin'
_publ_section_title
;
 Synthesis, band structure and multi-responsive luminescence sensing
 behavior of two Cd(II) coordination polymers
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119376
_journal_paper_doi               10.1016/j.ica.2019.119376
_journal_volume                  503
_journal_year                    2020
_chemical_formula_moiety         'C36 H38 Br3 Cd N9 O8'
_chemical_formula_sum            'C36 H38 Br3 Cd N9 O8'
_chemical_formula_weight         1076.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                98.909(5)
_cell_angle_beta                 93.742(5)
_cell_angle_gamma                100.491(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8591(14)
_cell_length_b                   12.5240(19)
_cell_length_c                   18.721(3)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3766
_cell_measurement_theta_min      2.3489
_cell_volume                     2008.4(5)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29999
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         1.678
_exptl_absorpt_coefficient_mu    3.590
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9185
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0387P)²+1.2770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6528
_reflns_number_total             9185
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            complex1.cif
_cod_data_source_block           1
_cod_database_code               1565283
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.3003(3) 0.1091(2) 0.26499(15) 0.0402(7) Uani 1 1 d D . . . .
Br1 Br 0.85880(6) 1.00408(4) 0.30041(3) 0.05061(14) Uani 1 1 d . . . . .
Br2 Br 0.93638(5) 0.57691(4) 0.17686(2) 0.03898(12) Uani 1 1 d . . . . .
Br3 Br 0.33827(5) 0.66049(4) 0.21547(3) 0.04113(13) Uani 1 1 d . . . . .
C1 C 0.6505(4) 0.6368(3) 0.20560(19) 0.0248(8) Uani 1 1 d . . . . .
C2 C 0.8084(4) 0.6764(3) 0.2110(2) 0.0249(8) Uani 1 1 d . . . . .
C3 C 0.8764(4) 0.7848(3) 0.23956(19) 0.0275(9) Uani 1 1 d . . . . .
C4 C 0.7742(5) 0.8544(3) 0.2624(2) 0.0284(9) Uani 1 1 d . . . . .
C5 C 0.6157(4) 0.8204(3) 0.25696(19) 0.0263(9) Uani 1 1 d . . . . .
C6 C 0.5565(4) 0.7112(3) 0.2279(2) 0.0274(9) Uani 1 1 d . . . . .
C7 C 0.5115(5) 0.8996(3) 0.2823(2) 0.0306(9) Uani 1 1 d . . . . .
C8 C 0.5823(4) 0.5165(3) 0.1795(2) 0.0291(9) Uani 1 1 d . . . . .
C9 C 0.5858(5) 0.1001(4) 0.1282(2) 0.0384(10) Uani 1 1 d . . . . .
H9 H 0.580290 0.051747 0.161393 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5668(5) 0.2409(4) 0.0786(2) 0.0332(9) Uani 1 1 d . . . . .
H10 H 0.545649 0.308291 0.070356 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6416(6) 0.0828(4) 0.0626(2) 0.0423(11) Uani 1 1 d . . . . .
H11 H 0.680356 0.021828 0.042603 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6776(5) 0.1925(4) -0.0406(2) 0.0342(10) Uani 1 1 d . . . . .
H12A H 0.682660 0.269481 -0.044192 0.041 Uiso 1 1 calc R U . . .
H12B H 0.600461 0.148818 -0.078053 0.041 Uiso 1 1 calc R U . . .
C13 C 0.8317(5) 0.1628(4) -0.0537(2) 0.0349(10) Uani 1 1 d . . . . .
C14 C 0.8338(7) 0.0612(4) -0.0960(2) 0.0545(13) Uani 1 1 d . . . . .
H14 H 0.741587 0.012640 -0.113146 0.065 Uiso 1 1 calc R U . . .
C15 C 0.9727(8) 0.0325(5) -0.1128(3) 0.0667(17) Uani 1 1 d . . . . .
H15 H 0.973223 -0.036353 -0.139761 0.080 Uiso 1 1 calc R U . . .
C16 C 1.1079(7) 0.1037(6) -0.0901(3) 0.0662(17) Uani 1 1 d . . . . .
H16 H 1.200345 0.085115 -0.103424 0.079 Uiso 1 1 calc R U . . .
C17 C 1.1082(6) 0.2033(5) -0.0475(3) 0.0525(13) Uani 1 1 d . . . . .
H17 H 1.201515 0.251524 -0.032111 0.063 Uiso 1 1 calc R U . . .
C18 C 0.9722(5) 0.2336(4) -0.0268(2) 0.0354(10) Uani 1 1 d . . . . .
C19 C 0.9833(5) 0.3390(4) 0.0260(2) 0.0362(10) Uani 1 1 d . . . . .
H19A H 1.049379 0.398723 0.009105 0.043 Uiso 1 1 calc R U . . .
H19B H 0.881769 0.357090 0.029136 0.043 Uiso 1 1 calc R U . . .
C20 C 1.1975(5) 0.3390(4) 0.1203(2) 0.0364(10) Uani 1 1 d . . . . .
H20 H 1.277084 0.367482 0.094482 0.044 Uiso 1 1 calc R U . . .
C21 C 1.0727(5) 0.2718(4) 0.2023(2) 0.0399(11) Uani 1 1 d . . . . .
H21 H 1.050180 0.244503 0.244689 0.048 Uiso 1 1 calc R U . . .
C22 C 0.9677(5) 0.2837(4) 0.1511(2) 0.0385(11) Uani 1 1 d . . . . .
H22 H 0.861090 0.266241 0.151193 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3675(6) 0.4843(4) 0.3557(2) 0.0468(12) Uani 1 1 d . . . . .
H23 H 0.396208 0.525566 0.319867 0.056 Uiso 1 1 calc R U . . .
C24 C 0.2901(6) 0.4419(5) 0.4556(3) 0.0530(13) Uani 1 1 d . . . . .
H24 H 0.255149 0.445515 0.501563 0.064 Uiso 1 1 calc R U . . .
C25 C 0.3193(6) 0.3524(4) 0.4140(2) 0.0493(12) Uani 1 1 d . . . . .
H25 H 0.307980 0.282623 0.426626 0.059 Uiso 1 1 calc R U . . .
C26 C 0.3041(6) 0.6405(4) 0.4404(3) 0.0552(14) Uani 1 1 d . . . . .
H26A H 0.368819 0.686864 0.412912 0.066 Uiso 1 1 calc R U . . .
H26B H 0.341358 0.663776 0.491338 0.066 Uiso 1 1 calc R U . . .
C27 C 0.1401(5) 0.6588(4) 0.4297(2) 0.0364(10) Uani 1 1 d . . . . .
C28 C 0.0999(5) 0.7536(3) 0.4667(2) 0.0330(10) Uani 1 1 d . . . . .
C29 C -0.0484(5) 0.7726(4) 0.4531(2) 0.0442(12) Uani 1 1 d . . . . .
H29 H -0.075114 0.836226 0.477144 0.053 Uiso 1 1 calc R U . . .
C30 C -0.1561(6) 0.6988(4) 0.4045(2) 0.0479(12) Uani 1 1 d . . . . .
H30 H -0.254296 0.713243 0.395480 0.057 Uiso 1 1 calc R U . . .
C31 C -0.1185(6) 0.6042(4) 0.3697(2) 0.0480(12) Uani 1 1 d . . . . .
H31 H -0.191831 0.553149 0.337967 0.058 Uiso 1 1 calc R U . . .
C32 C 0.0288(6) 0.5850(4) 0.3818(2) 0.0457(12) Uani 1 1 d . . . . .
H32 H 0.054077 0.521122 0.357336 0.055 Uiso 1 1 calc R U . . .
C33 C 0.7900(5) 0.3023(4) 0.3214(2) 0.0394(11) Uani 1 1 d . . . . .
H33 H 0.834195 0.346233 0.289549 0.047 Uiso 1 1 calc R U . . .
C34 C 0.8661(5) 0.2803(4) 0.3808(2) 0.0398(11) Uani 1 1 d . . . . .
H34 H 0.969768 0.305835 0.397057 0.048 Uiso 1 1 calc R U . . .
C35 C 0.6261(5) 0.1972(4) 0.3707(2) 0.0328(9) Uani 1 1 d . . . . .
H35 H 0.535105 0.153710 0.380015 0.039 Uiso 1 1 calc R U . . .
C36 C 0.7885(5) 0.1662(3) 0.4776(2) 0.0356(10) Uani 1 1 d . . . . .
H36A H 0.829241 0.099683 0.464760 0.043 Uiso 1 1 calc R U . . .
H36B H 0.691558 0.146299 0.498104 0.043 Uiso 1 1 calc R U . . .
Cd1 Cd 0.44304(3) 0.28475(2) 0.24141(2) 0.02623(9) Uani 1 1 d . . . . .
N1 N 1.0327(4) 0.8224(3) 0.24859(19) 0.0412(9) Uani 1 1 d . . . . .
H1A H 1.093766 0.778086 0.236327 0.049 Uiso 1 1 calc R U . . .
H1B H 1.069801 0.890322 0.266530 0.049 Uiso 1 1 calc R U . . .
N2 N 0.5386(4) 0.1993(3) 0.13834(17) 0.0336(8) Uani 1 1 d . . . . .
N3 N 0.6295(4) 0.1738(3) 0.03145(16) 0.0303(8) Uani 1 1 d . . . . .
N4 N 1.0469(4) 0.3265(3) 0.09839(17) 0.0317(8) Uani 1 1 d . . . . .
N5 N 1.2185(4) 0.3055(3) 0.18335(17) 0.0316(8) Uani 1 1 d . . . . .
N6 N 0.3685(4) 0.3792(3) 0.34996(18) 0.0405(9) Uani 1 1 d . . . . .
N7 N 0.3211(4) 0.5260(3) 0.41826(19) 0.0395(9) Uani 1 1 d . . . . .
N8 N 0.6392(4) 0.2508(3) 0.31500(17) 0.0322(8) Uani 1 1 d . . . . .
N9 N 0.7611(4) 0.2137(3) 0.41201(16) 0.0276(7) Uani 1 1 d . . . . .
O1 O 0.5783(3) 0.4571(2) 0.22771(15) 0.0357(7) Uani 1 1 d . . . . .
O2 O 0.5349(3) 0.4864(2) 0.11372(15) 0.0378(7) Uani 1 1 d . . . . .
O3 O 0.4870(4) 0.9093(3) 0.34851(16) 0.0519(9) Uani 1 1 d . . . . .
O4 O 0.4492(4) 0.9420(3) 0.23577(15) 0.0452(8) Uani 1 1 d . . . . .
H1WA H 0.356156 0.048771 0.257291 0.068 Uiso 1 1 d DR U . . .
H1WB H 0.335880 0.126294 0.309360 0.068 Uiso 1 1 d DR U . . .
O2W O 0.4055(5) 0.1382(3) 0.5171(2) 0.0717(11) Uani 1 1 d D . . . .
H2WA H 0.427309 0.171219 0.560818 0.108 Uiso 1 1 d DR U . . .
H2WB H 0.309649 0.110539 0.510028 0.108 Uiso 1 1 d DR U . . .
O3W O 0.7573(4) 0.0047(3) 0.60893(17) 0.0605(10) Uani 1 1 d D . . . .
H3WA H 0.683499 0.036119 0.617062 0.091 Uiso 1 1 d DR U . . .
H3WB H 0.858399 0.003319 0.621862 0.091 Uiso 1 1 d DR U . . .
O4W O 0.3071(4) 0.5270(3) 0.01240(18) 0.0581(9) Uani 1 1 d D . . . .
H4WB H 0.397087 0.525668 0.047920 0.087 Uiso 1 1 d DR U . . .
H4WA H 0.350489 0.493769 -0.030480 0.087 Uiso 1 1 d DR U . . .
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'
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'
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'
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
Cd1 O1W H1WA 114.1 . .
Cd1 O1W H1WB 90.0 . .
H1WA O1W H1WB 91.7 . .
C2 C1 C6 117.8(4) . .
C2 C1 C8 121.5(3) . .
C6 C1 C8 120.7(3) . .
C1 C2 C3 123.2(3) . .
C1 C2 Br2 118.0(3) . .
C3 C2 Br2 118.8(3) . .
N1 C3 C2 123.2(3) . .
N1 C3 C4 121.1(4) . .
C2 C3 C4 115.7(3) . .
C5 C4 C3 123.8(4) . .
C5 C4 Br1 118.2(3) . .
C3 C4 Br1 117.9(3) . .
C4 C5 C6 117.1(3) . .
C4 C5 C7 121.3(4) . .
C6 C5 C7 121.5(4) . .
C5 C6 C1 122.3(3) . .
C5 C6 Br3 119.2(3) . .
C1 C6 Br3 118.5(3) . .
O4 C7 O3 125.8(4) . .
O4 C7 C5 117.5(3) . .
O3 C7 C5 116.4(3) . .
O2 C8 O1 126.9(4) . .
O2 C8 C1 118.1(3) . .
O1 C8 C1 114.9(3) . .
C11 C9 N2 109.9(4) . .
C11 C9 H9 125.0 . .
N2 C9 H9 125.0 . .
N2 C10 N3 111.6(4) . .
N2 C10 H10 124.2 . .
N3 C10 H10 124.2 . .
C9 C11 N3 106.1(4) . .
C9 C11 H11 126.9 . .
N3 C11 H11 126.9 . .
N3 C12 C13 112.6(3) . .
N3 C12 H12A 109.1 . .
C13 C12 H12A 109.1 . .
N3 C12 H12B 109.1 . .
C13 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
C14 C13 C18 118.9(4) . .
C14 C13 C12 118.1(4) . .
C18 C13 C12 123.0(4) . .
C15 C14 C13 120.3(5) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C16 C15 C14 120.6(5) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 119.9(5) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C18 121.5(5) . .
C16 C17 H17 119.3 . .
C18 C17 H17 119.3 . .
C17 C18 C13 118.7(4) . .
C17 C18 C19 118.2(4) . .
C13 C18 C19 123.0(4) . .
N4 C19 C18 110.0(3) . .
N4 C19 H19A 109.7 . .
C18 C19 H19A 109.7 . .
N4 C19 H19B 109.7 . .
C18 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
N5 C20 N4 111.6(4) . .
N5 C20 H20 124.2 . .
N4 C20 H20 124.2 . .
C22 C21 N5 110.1(4) . .
C22 C21 H21 124.9 . .
N5 C21 H21 124.9 . .
C21 C22 N4 106.9(4) . .
C21 C22 H22 126.5 . .
N4 C22 H22 126.5 . .
N6 C23 N7 112.9(4) . .
N6 C23 H23 123.6 . .
N7 C23 H23 123.6 . .
C25 C24 N7 106.9(4) . .
C25 C24 H24 126.5 . .
N7 C24 H24 126.5 . .
C24 C25 N6 109.7(4) . .
C24 C25 H25 125.2 . .
N6 C25 H25 125.2 . .
N7 C26 C27 114.3(4) . .
N7 C26 H26A 108.7 . .
C27 C26 H26A 108.7 . .
N7 C26 H26B 108.7 . .
C27 C26 H26B 108.7 . .
H26A C26 H26B 107.6 . .
C32 C27 C28 118.6(4) . .
C32 C27 C26 121.6(4) . .
C28 C27 C26 119.8(4) . .
C29 C28 C27 119.2(4) . .
C29 C28 C36 119.3(4) . 2_666
C27 C28 C36 121.5(4) . 2_666
C30 C29 C28 121.1(5) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C31 C30 C29 119.9(4) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C30 C31 C32 119.7(5) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C31 C32 C27 121.5(5) . .
C31 C32 H32 119.3 . .
C27 C32 H32 119.3 . .
C34 C33 N8 110.1(4) . .
C34 C33 H33 124.9 . .
N8 C33 H33 124.9 . .
C33 C34 N9 106.4(4) . .
C33 C34 H34 126.8 . .
N9 C34 H34 126.8 . .
N8 C35 N9 111.4(4) . .
N8 C35 H35 124.3 . .
N9 C35 H35 124.3 . .
N9 C36 C28 111.1(3) . 2_666
N9 C36 H36A 109.4 . .
C28 C36 H36A 109.4 2_666 .
N9 C36 H36B 109.4 . .
C28 C36 H36B 109.4 2_666 .
H36A C36 H36B 108.0 . .
N5 Cd1 N8 169.22(12) 1_455 .
N5 Cd1 O1 94.25(11) 1_455 .
N8 Cd1 O1 93.60(11) . .
N5 Cd1 N2 96.30(12) 1_455 .
N8 Cd1 N2 90.89(11) . .
O1 Cd1 N2 91.39(11) . .
N5 Cd1 N6 87.82(12) 1_455 .
N8 Cd1 N6 85.45(12) . .
O1 Cd1 N6 85.46(12) . .
N2 Cd1 N6 175.01(13) . .
N5 Cd1 O1W 86.86(11) 1_455 .
N8 Cd1 O1W 84.81(11) . .
O1 Cd1 O1W 175.89(9) . .
N2 Cd1 O1W 92.42(11) . .
N6 Cd1 O1W 90.63(12) . .
C3 N1 H1A 120.0 . .
C3 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C10 N2 C9 105.3(3) . .
C10 N2 Cd1 126.4(3) . .
C9 N2 Cd1 128.2(3) . .
C10 N3 C11 107.0(3) . .
C10 N3 C12 127.2(3) . .
C11 N3 C12 125.7(3) . .
C20 N4 C22 106.5(3) . .
C20 N4 C19 125.5(3) . .
C22 N4 C19 127.3(3) . .
C20 N5 C21 104.9(3) . .
C20 N5 Cd1 128.3(3) . 1_655
C21 N5 Cd1 126.3(3) . 1_655
C23 N6 C25 104.2(4) . .
C23 N6 Cd1 119.1(3) . .
C25 N6 Cd1 136.6(3) . .
C23 N7 C24 106.3(4) . .
C23 N7 C26 126.1(4) . .
C24 N7 C26 127.6(4) . .
C35 N8 C33 105.1(3) . .
C35 N8 Cd1 127.0(3) . .
C33 N8 Cd1 126.3(3) . .
C35 N9 C34 107.0(3) . .
C35 N9 C36 125.9(4) . .
C34 N9 C36 127.1(3) . .
C8 O1 Cd1 136.1(3) . .
H2WA O2W H2WB 109.5 . .
H3WA O3W H3WB 146.2 . .
H4WB O4W H4WA 95.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Cd1 2.448(3) .
O1W H1WA 0.9741 .
O1W H1WB 0.8492 .
Br1 C4 1.894(4) .
Br2 C2 1.900(4) .
Br3 C6 1.909(4) .
C1 C2 1.388(5) .
C1 C6 1.394(5) .
C1 C8 1.509(5) .
C2 C3 1.389(5) .
C3 N1 1.369(5) .
C3 C4 1.409(5) .
C4 C5 1.383(5) .
C5 C6 1.383(5) .
C5 C7 1.518(5) .
C7 O4 1.238(4) .
C7 O3 1.263(5) .
C8 O2 1.251(4) .
C8 O1 1.255(5) .
C9 C11 1.355(6) .
C9 N2 1.372(5) .
C9 H9 0.9300 .
C10 N2 1.325(5) .
C10 N3 1.341(5) .
C10 H10 0.9300 .
C11 N3 1.375(5) .
C11 H11 0.9300 .
C12 N3 1.480(5) .
C12 C13 1.504(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.395(6) .
C13 C18 1.402(6) .
C14 C15 1.385(8) .
C14 H14 0.9300 .
C15 C16 1.356(8) .
C15 H15 0.9300 .
C16 C17 1.372(8) .
C16 H16 0.9300 .
C17 C18 1.388(6) .
C17 H17 0.9300 .
C18 C19 1.506(6) .
C19 N4 1.475(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N5 1.325(5) .
C20 N4 1.344(5) .
C20 H20 0.9300 .
C21 C22 1.337(6) .
C21 N5 1.371(5) .
C21 H21 0.9300 .
C22 N4 1.367(5) .
C22 H22 0.9300 .
C23 N6 1.305(6) .
C23 N7 1.328(5) .
C23 H23 0.9300 .
C24 C25 1.339(7) .
C24 N7 1.350(6) .
C24 H24 0.9300 .
C25 N6 1.371(6) .
C25 H25 0.9300 .
C26 N7 1.467(6) .
C26 C27 1.517(6) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C32 1.387(6) .
C27 C28 1.396(6) .
C28 C29 1.391(6) .
C28 C36 1.500(6) 2_666
C29 C30 1.377(6) .
C29 H29 0.9300 .
C30 C31 1.369(7) .
C30 H30 0.9300 .
C31 C32 1.380(6) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.354(6) .
C33 N8 1.362(5) .
C33 H33 0.9300 .
C34 N9 1.356(5) .
C34 H34 0.9300 .
C35 N8 1.324(5) .
C35 N9 1.346(5) .
C35 H35 0.9300 .
C36 N9 1.471(5) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
Cd1 N5 2.280(3) 1_455
Cd1 N8 2.289(3) .
Cd1 O1 2.330(3) .
Cd1 N2 2.343(3) .
Cd1 N6 2.383(3) .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
O3W H3WA 0.8329 .
O3W H3WB 0.9165 .
O4W H4WB 1.0081 .
O4W H4WA 0.9796 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H2WB O3W 0.85 2.43 2.856(5) 111.6 2_656
O1W H1WB O3W 0.85 2.48 2.966(4) 117.0 2_656
C20 H20 O2 0.93 2.46 3.236(5) 140.9 1_655
C19 H19A O4W 0.97 2.53 3.415(6) 151.2 1_655
N1 H1A Br3 0.86 2.85 3.695(4) 168.9 1_655
C9 H9 O4 0.93 2.32 3.182(5) 153.2 1_545
O1W H1WA O4 0.97 1.71 2.677(4) 174.9 1_545
O3W H3WB Br1 0.92 2.84 3.728(3) 164.3 2_766
C19 H19B O4W 0.97 2.57 3.415(5) 146.4 2_665
C12 H12A O4W 0.97 2.51 3.447(6) 162.4 2_665
O4W H4WA O2 0.98 1.94 2.820(4) 148.6 2_665
C26 H26B N9 0.97 2.51 3.214(6) 129.1 2_666
O3W H3WA O3 0.83 1.88 2.700(4) 168.1 2_666
O2W H2WA O3 0.85 2.26 2.818(5) 123.2 2_666
