#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:46:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180482 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/51/7215146.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_7215146
loop_
_publ_author_name
'Wang, Lei'
'Yan, Zhi-Hao'
'Xiao, Zhenyu'
'Guo, Dong'
'Wang, Wenqiang'
'Yang, Yu'
_publ_section_title
;
 Reactant ratio-modulated entangled Cd(ii) coordination polymers based on
 rigid tripodal imidazole ligand and tetrabromoterephthalic acid:
 interpenetration, interdigitation and self-penetration
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5552
_journal_paper_doi               10.1039/c3ce40273h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C46 H26 Br8 Cd2 N12 O9'
_chemical_formula_weight         1754.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.9370(10)
_cell_angle_beta                 109.8560(10)
_cell_angle_gamma                93.5050(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5703(10)
_cell_length_b                   14.4080(11)
_cell_length_c                   19.4879(15)
_cell_measurement_temperature    298(2)
_cell_volume                     3560.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17054
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    5.136
_exptl_absorpt_correction_T_max  0.6841
_exptl_absorpt_correction_T_min  0.5777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         2.860
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         12129
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0940P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                7583
_reflns_number_total             12129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40273h.cif
_cod_data_source_block           p3
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7215146
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 1.05790(4) 0.54529(4) 0.79859(3) 0.02740(17) Uani 1 1 d .
Cd2 Cd 0.52834(5) 1.11492(4) 0.40842(3) 0.03137(18) Uani 1 1 d .
C1 C 0.8819(7) 0.5829(6) 0.8750(5) 0.040(2) Uani 1 1 d .
H1 H 0.8279 0.5659 0.8306 0.048 Uiso 1 1 calc R
C2 C 1.0337(7) 0.6006(8) 0.9605(5) 0.050(3) Uani 1 1 d .
H2 H 1.1051 0.5972 0.9855 0.060 Uiso 1 1 calc R
C3 C 0.9665(7) 0.6399(8) 0.9917(5) 0.051(3) Uani 1 1 d .
H3 H 0.9828 0.6680 1.0392 0.062 Uiso 1 1 calc R
C4 C 0.7740(6) 0.6674(6) 0.9375(5) 0.035(2) Uani 1 1 d .
C5 C 0.7532(6) 0.6729(6) 1.0044(4) 0.034(2) Uani 1 1 d .
H5 H 0.7980 0.6496 1.0459 0.041 Uiso 1 1 calc R
C6 C 0.6620(6) 0.7151(6) 1.0059(4) 0.0311(19) Uani 1 1 d .
C7 C 0.5919(6) 0.7466(6) 0.9422(5) 0.037(2) Uani 1 1 d .
H7 H 0.5319 0.7733 0.9437 0.045 Uiso 1 1 calc R
C8 C 0.6126(6) 0.7378(6) 0.8768(5) 0.034(2) Uani 1 1 d .
C9 C 0.7038(6) 0.6977(6) 0.8738(5) 0.036(2) Uani 1 1 d .
H9 H 0.7170 0.6916 0.8300 0.043 Uiso 1 1 calc R
C10 C 0.5645(7) 0.8116(6) 0.7561(4) 0.034(2) Uani 1 1 d .
H10 H 0.6327 0.8244 0.7565 0.041 Uiso 1 1 calc R
C11 C 0.4301(6) 0.7634(7) 0.7900(5) 0.045(2) Uani 1 1 d .
H11 H 0.3898 0.7400 0.8162 0.054 Uiso 1 1 calc R
C12 C 0.3931(7) 0.7994(7) 0.7228(5) 0.045(2) Uani 1 1 d .
H12 H 0.3224 0.8018 0.6952 0.054 Uiso 1 1 calc R
C13 C 0.7086(8) 0.7108(8) 1.1423(5) 0.057(3) Uani 1 1 d .
H13 H 0.7742 0.6887 1.1504 0.069 Uiso 1 1 calc R
C14 C 0.5710(9) 0.7598(9) 1.1573(6) 0.075(4) Uani 1 1 d .
H14 H 0.5236 0.7798 1.1789 0.090 Uiso 1 1 calc R
C15 C 0.5534(9) 0.7547(10) 1.0854(6) 0.076(4) Uani 1 1 d .
H15 H 0.4922 0.7683 1.0493 0.091 Uiso 1 1 calc R
C16 C 0.8851(7) 0.5999(7) 0.6429(5) 0.045(2) Uani 1 1 d .
H16 H 0.9087 0.5522 0.6196 0.054 Uiso 1 1 calc R
C17 C 0.8664(7) 0.6982(6) 0.7270(5) 0.042(2) Uani 1 1 d .
H17 H 0.8757 0.7302 0.7722 0.051 Uiso 1 1 calc R
C18 C 0.7987(7) 0.7186(6) 0.6595(5) 0.040(2) Uani 1 1 d .
H18 H 0.7530 0.7655 0.6518 0.049 Uiso 1 1 calc R
C19 C 0.7652(7) 0.4308(6) 0.3619(5) 0.042(2) Uani 1 1 d .
H19 H 0.7335 0.3991 0.3901 0.050 Uiso 1 1 calc R
C20 C 0.8116(7) 0.3937(6) 0.3163(5) 0.039(2) Uani 1 1 d .
H20 H 0.8168 0.3301 0.3081 0.047 Uiso 1 1 calc R
C21 C 0.8268(6) 0.5445(6) 0.3097(4) 0.032(2) Uani 1 1 d .
H21 H 0.8433 0.6031 0.2972 0.039 Uiso 1 1 calc R
C22 C 0.7532(6) 0.6010(6) 0.4037(4) 0.0283(18) Uani 1 1 d .
C23 C 0.7774(6) 0.5879(6) 0.4800(4) 0.0308(19) Uani 1 1 d .
H23 H 0.7964 0.5309 0.4977 0.037 Uiso 1 1 calc R
C24 C 0.7713(6) 0.6638(6) 0.5263(4) 0.0285(19) Uani 1 1 d .
C25 C 0.7379(6) 0.7504(6) 0.5009(4) 0.031(2) Uani 1 1 d .
H25 H 0.7348 0.8003 0.5328 0.038 Uiso 1 1 calc R
C26 C 0.7094(6) 0.7575(6) 0.4241(4) 0.0280(18) Uani 1 1 d .
C27 C 0.7165(6) 0.6836(6) 0.3765(4) 0.034(2) Uani 1 1 d .
H27 H 0.6966 0.6896 0.3265 0.040 Uiso 1 1 calc R
C28 C 0.6284(7) 0.9116(7) 0.4270(5) 0.044(2) Uani 1 1 d .
H28 H 0.6103 0.9043 0.4684 0.053 Uiso 1 1 calc R
C29 C 0.6885(7) 0.8838(6) 0.3374(5) 0.040(2) Uani 1 1 d .
H29 H 0.7187 0.8557 0.3060 0.048 Uiso 1 1 calc R
C30 C 0.6498(7) 0.9691(6) 0.3312(5) 0.042(2) Uani 1 1 d .
H30 H 0.6487 1.0084 0.2951 0.050 Uiso 1 1 calc R
C31 C 0.5351(7) 1.3066(6) 0.4590(5) 0.038(2) Uani 1 1 d .
C32 C 0.5173(7) 1.4063(6) 0.4801(5) 0.038(2) Uani 1 1 d .
C33 C 0.4820(7) 1.4703(6) 0.4263(5) 0.042(2) Uani 1 1 d .
C34 C 0.4656(7) 1.5634(6) 0.4460(5) 0.040(2) Uani 1 1 d .
C35 C 1.3017(7) 0.5808(7) 0.9147(5) 0.037(2) Uani 1 1 d .
C36 C 1.4045(5) 0.5372(6) 0.9594(4) 0.0248(18) Uani 1 1 d .
C37 C 1.4722(6) 0.5070(6) 0.9247(4) 0.0289(19) Uani 1 1 d .
C38 C 1.5668(6) 0.4692(6) 0.9648(5) 0.034(2) Uani 1 1 d .
C39 C 0.9791(8) 0.3331(8) 0.7654(7) 0.057(3) Uani 1 1 d .
C40 C 0.9038(6) 0.2465(6) 0.7315(5) 0.039(2) Uani 1 1 d .
C41 C 0.8150(7) 0.2304(6) 0.7511(5) 0.040(2) Uani 1 1 d .
C42A C 0.7589(16) 0.1411(15) 0.7370(11) 0.034(4) Uani 0.50 1 d PU
C42B C 0.7272(16) 0.1618(15) 0.7021(12) 0.036(4) Uani 0.50 1 d PU
C43A C 0.7797(12) 0.0710(10) 0.6922(9) 0.032(3) Uani 0.50 1 d PDU
C43B C 0.7316(12) 0.1118(11) 0.6430(10) 0.038(4) Uani 0.50 1 d PDU
C44A C 0.8700(15) 0.0890(13) 0.6689(12) 0.040(4) Uani 0.50 1 d PU
C44B C 0.8315(16) 0.1234(14) 0.6269(12) 0.046(4) Uani 0.50 1 d PU
C45 C 0.9223(8) 0.1813(8) 0.6805(7) 0.069(4) Uani 1 1 d .
C46A C 0.7155(11) -0.0241(9) 0.6711(8) 0.038(4) Uani 0.50 1 d PDU
C46B C 0.6409(11) 0.0438(9) 0.5914(8) 0.046(5) Uani 0.50 1 d PDU
N1 N 0.9828(5) 0.5670(5) 0.8881(4) 0.0362(18) Uani 1 1 d .
N2 N 0.8683(5) 0.6278(5) 0.9356(4) 0.0350(17) Uani 1 1 d .
N3 N 0.6416(5) 0.7258(5) 1.0743(4) 0.0374(17) Uani 1 1 d .
N4 N 0.6700(7) 0.7312(6) 1.1961(4) 0.059(2) Uani 1 1 d .
N5 N 0.5396(5) 0.7691(5) 0.8110(4) 0.0354(17) Uani 1 1 d .
N6 N 0.4775(5) 0.8318(5) 0.7024(4) 0.0309(16) Uani 1 1 d .
N7 N 0.9189(6) 0.6200(5) 0.7150(4) 0.045(2) Uani 1 1 d .
N8 N 0.8108(5) 0.6577(5) 0.6062(3) 0.0344(17) Uani 1 1 d .
N9 N 0.7754(5) 0.5283(4) 0.3575(3) 0.0265(15) Uani 1 1 d .
N10 N 0.8506(5) 0.4625(4) 0.2830(3) 0.0264(15) Uani 1 1 d .
N11 N 0.6763(5) 0.8456(5) 0.3968(4) 0.0313(16) Uani 1 1 d .
N12 N 0.6115(6) 0.9869(5) 0.3895(4) 0.0424(19) Uani 1 1 d .
O1 O 1.2190(4) 0.5274(4) 0.8921(3) 0.0336(14) Uani 1 1 d .
O1W O 1.1220(5) 0.7169(5) 0.8284(4) 0.0593(19) Uani 1 1 d .
H1WA H 1.0852 0.7440 0.8500 0.071 Uiso 1 1 d R
H1WB H 1.1862 0.7226 0.8561 0.071 Uiso 1 1 d R
O2 O 1.3126(5) 0.6679(5) 0.9102(4) 0.0570(19) Uani 1 1 d .
O3 O 0.9599(7) 0.4041(5) 0.7297(6) 0.085(3) Uani 1 1 d .
O4 O 1.0493(6) 0.3280(7) 0.8279(5) 0.104(3) Uani 1 1 d .
O5 O 0.4563(5) 1.2464(4) 0.4393(4) 0.0465(16) Uani 1 1 d .
O6 O 0.6263(5) 1.2891(5) 0.4612(4) 0.064(2) Uani 1 1 d .
O7 O 0.6327(5) -0.0337(5) 0.6131(4) 0.0470(16) Uani 1 1 d D
O8A O 0.7473(9) -0.0843(9) 0.7185(7) 0.046(3) Uiso 0.50 1 d PD
O8B O 0.5922(9) 0.0842(9) 0.5339(7) 0.050(3) Uiso 0.50 1 d PD
Br1 Br 0.46257(10) 1.42973(8) 0.32622(6) 0.0593(3) Uani 1 1 d .
Br2 Br 0.42159(10) 1.65020(8) 0.37358(6) 0.0646(3) Uani 1 1 d .
Br3 Br 1.43528(7) 0.51498(7) 0.82020(5) 0.0431(3) Uani 1 1 d .
Br4 Br 1.65911(7) 0.42373(8) 0.91599(5) 0.0521(3) Uani 1 1 d .
Br5 Br 1.04481(9) 0.20150(9) 0.65475(9) 0.0873(5) Uani 1 1 d .
Br6A Br 0.90105(19) -0.00860(16) 0.61038(16) 0.0638(7) Uani 0.50 1 d PU
Br6B Br 0.8438(2) 0.0412(3) 0.5487(2) 0.1110(13) Uani 0.50 1 d PU
Br7 Br 0.79206(9) 0.31693(9) 0.82032(7) 0.0760(4) Uani 1 1 d .
Br8B Br 0.6036(3) 0.1404(3) 0.72929(16) 0.0511(8) Uani 0.50 1 d PU
Br8A Br 0.6383(3) 0.1187(3) 0.7647(2) 0.0758(11) Uani 0.50 1 d PU
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
_geom_angle_publ_flag
N1 Cd1 N10 173.0(2) . 2_766 y
N1 Cd1 O1 88.5(2) . . y
N10 Cd1 O1 87.1(2) 2_766 . y
N1 Cd1 N7 90.2(2) . . y
N10 Cd1 N7 92.0(2) 2_766 . y
O1 Cd1 N7 159.7(2) . . y
N1 Cd1 O3 101.7(3) . . y
N10 Cd1 O3 85.2(2) 2_766 . y
O1 Cd1 O3 116.4(3) . . y
N7 Cd1 O3 83.7(3) . . y
N1 Cd1 O1W 85.9(3) . . y
N10 Cd1 O1W 88.1(2) 2_766 . y
O1 Cd1 O1W 82.9(2) . . y
N7 Cd1 O1W 76.8(2) . . y
O3 Cd1 O1W 159.1(3) . . y
N12 Cd2 O7 95.6(3) . 2_666 y
N12 Cd2 O5 174.3(2) . . y
O7 Cd2 O5 87.2(2) 2_666 . y
N12 Cd2 N6 92.2(2) . 2_676 y
O7 Cd2 N6 106.2(2) 2_666 2_676 y
O5 Cd2 N6 91.7(2) . 2_676 y
N12 Cd2 O8B 84.8(3) . 1_565 y
O7 Cd2 O8B 92.9(3) 2_666 1_565 y
O5 Cd2 O8B 90.1(3) . 1_565 y
N6 Cd2 O8B 160.9(3) 2_676 1_565 y
N1 C1 N2 111.6(8) . . ?
N1 C1 H1 124.2 . . ?
N2 C1 H1 124.2 . . ?
N1 C2 C3 112.3(7) . . ?
N1 C2 H2 123.9 . . ?
C3 C2 H2 123.9 . . ?
C2 C3 N2 104.1(8) . . ?
C2 C3 H3 127.9 . . ?
N2 C3 H3 127.9 . . ?
C9 C4 C5 121.2(7) . . ?
C9 C4 N2 120.0(7) . . ?
C5 C4 N2 118.8(7) . . ?
C6 C5 C4 118.0(7) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C7 C6 C5 120.9(7) . . ?
C7 C6 N3 120.0(7) . . ?
C5 C6 N3 119.1(7) . . ?
C8 C7 C6 119.9(7) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.7(7) . . ?
C7 C8 N5 119.9(7) . . ?
C9 C8 N5 119.4(7) . . ?
C4 C9 C8 119.3(7) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N6 C10 N5 111.6(7) . . ?
N6 C10 H10 124.2 . . ?
N5 C10 H10 124.2 . . ?
C12 C11 N5 106.8(8) . . ?
C12 C11 H11 126.6 . . ?
N5 C11 H11 126.6 . . ?
C11 C12 N6 110.0(7) . . ?
C11 C12 H12 125.0 . . ?
N6 C12 H12 125.0 . . ?
N4 C13 N3 113.2(8) . . ?
N4 C13 H13 123.4 . . ?
N3 C13 H13 123.4 . . ?
C15 C14 N4 111.5(8) . . ?
C15 C14 H14 124.3 . . ?
N4 C14 H14 124.3 . . ?
C14 C15 N3 107.7(9) . . ?
C14 C15 H15 126.1 . . ?
N3 C15 H15 126.1 . . ?
N7 C16 N8 112.6(7) . . ?
N7 C16 H16 123.7 . . ?
N8 C16 H16 123.7 . . ?
C18 C17 N7 108.0(8) . . ?
C18 C17 H17 126.0 . . ?
N7 C17 H17 126.0 . . ?
N8 C18 C17 108.3(7) . . ?
N8 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
C20 C19 N9 105.0(7) . . ?
C20 C19 H19 127.5 . . ?
N9 C19 H19 127.5 . . ?
C19 C20 N10 111.6(8) . . ?
C19 C20 H20 124.2 . . ?
N10 C20 H20 124.2 . . ?
N10 C21 N9 110.2(7) . . ?
N10 C21 H21 124.9 . . ?
N9 C21 H21 124.9 . . ?
C27 C22 C23 120.9(7) . . ?
C27 C22 N9 121.0(7) . . ?
C23 C22 N9 117.9(6) . . ?
C24 C23 C22 117.5(7) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C23 C24 C25 123.0(7) . . ?
C23 C24 N8 119.0(7) . . ?
C25 C24 N8 117.7(7) . . ?
C24 C25 C26 116.8(7) . . ?
C24 C25 H25 121.6 . . ?
C26 C25 H25 121.6 . . ?
C27 C26 C25 121.6(7) . . ?
C27 C26 N11 120.4(7) . . ?
C25 C26 N11 117.9(7) . . ?
C22 C27 C26 119.9(7) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
N12 C28 N11 111.9(7) . . ?
N12 C28 H28 124.0 . . ?
N11 C28 H28 124.0 . . ?
C30 C29 N11 110.0(7) . . ?
C30 C29 H29 125.0 . . ?
N11 C29 H29 125.0 . . ?
C29 C30 N12 107.6(7) . . ?
C29 C30 H30 126.2 . . ?
N12 C30 H30 126.2 . . ?
O6 C31 O5 124.1(8) . . ?
O6 C31 C32 118.6(8) . . ?
O5 C31 C32 117.3(8) . . ?
C34 C32 C33 118.6(8) 2_686 . ?
C34 C32 C31 120.2(8) 2_686 . ?
C33 C32 C31 121.2(8) . . ?
C34 C33 C32 121.3(8) . . ?
C34 C33 Br1 120.3(7) . . ?
C32 C33 Br1 118.4(6) . . ?
C32 C34 C33 120.1(8) 2_686 . ?
C32 C34 Br2 118.8(7) 2_686 . ?
C33 C34 Br2 121.1(7) . . ?
O1 C35 O2 128.2(7) . . ?
O1 C35 C36 116.5(8) . . ?
O2 C35 C36 115.1(8) . . ?
C37 C36 C38 118.1(6) . 2_867 ?
C37 C36 C35 119.9(7) . . ?
C38 C36 C35 121.9(6) 2_867 . ?
C36 C37 C38 120.7(7) . . ?
C36 C37 Br3 119.2(5) . . ?
C38 C37 Br3 120.1(6) . . ?
C36 C38 C37 121.3(6) 2_867 . ?
C36 C38 Br4 118.1(5) 2_867 . ?
C37 C38 Br4 120.7(6) . . ?
O3 C39 O4 127.6(11) . . ?
O3 C39 C40 115.2(10) . . ?
O4 C39 C40 117.1(11) . . ?
C41 C40 C45 119.2(8) . . ?
C41 C40 C39 119.6(8) . . ?
C45 C40 C39 121.3(8) . . ?
C40 C41 C42A 121.1(10) . . ?
C40 C41 C42B 118.0(10) . . ?
C40 C41 Br7 118.9(6) . . ?
C42A C41 Br7 117.7(9) . . ?
C42B C41 Br7 120.9(9) . . ?
C42B C42A C43A 87(3) . . ?
C42B C42A C41 81(3) . . ?
C43A C42A C41 120.6(15) . . ?
C41 C42A C43B 104.1(13) . . ?
C42B C42A Br8A 92(3) . . ?
C43A C42A Br8A 117.4(14) . . ?
C41 C42A Br8A 121.2(13) . . ?
C43B C42A Br8A 112.3(12) . . ?
C43A C42A Br8B 114.8(14) . . ?
C41 C42A Br8B 115.2(12) . . ?
C43B C42A Br8B 95.3(11) . . ?
C42A C42B C43B 110(3) . . ?
C42A C42B C41 68(3) . . ?
C43B C42B C41 123.9(16) . . ?
C42A C42B C43A 63(2) . . ?
C41 C42B C43A 105.6(14) . . ?
C42A C42B Br8B 88(3) . . ?
C43B C42B Br8B 118.2(15) . . ?
C41 C42B Br8B 117.8(13) . . ?
C43A C42B Br8B 113.6(13) . . ?
C42A C42B Br8A 66(2) . . ?
C43B C42B Br8A 124.2(15) . . ?
C41 C42B Br8A 107.0(12) . . ?
C43A C42B Br8A 101.1(12) . . ?
C44A C44B C45 67.7(18) . . ?
C44A C44B C43B 92(2) . . ?
C45 C44B C43B 118.6(14) . . ?
C44A C44B C43A 52.5(16) . . ?
C45 C44B C43A 98.0(13) . . ?
C44A C44B Br6B 98.8(18) . . ?
C45 C44B Br6B 122.9(12) . . ?
C43B C44B Br6B 117.2(13) . . ?
C43A C44B Br6B 117.3(12) . . ?
C44A C44B Br6A 58.6(15) . . ?
C45 C44B Br6A 102.5(12) . . ?
C43B C44B Br6A 115.3(13) . . ?
C43A C44B Br6A 90.2(10) . . ?
C40 C45 C44A 117.9(11) . . ?
C40 C45 C44B 118.7(10) . . ?
C40 C45 Br5 119.5(7) . . ?
C44A C45 Br5 119.4(9) . . ?
C44B C45 Br5 117.2(10) . . ?
O7 C46A O8A 127.1(12) . . ?
O7 C46A C43A 118.2(12) . . ?
O8A C46A C43A 114.4(13) . . ?
O8A C46A C46B 166.7(12) . . ?
C43A C46A C46B 78.7(10) . . ?
O7 C46B O8B 135.8(14) . . ?
O7 C46B C43B 115.2(13) . . ?
O8B C46B C43B 109.0(13) . . ?
O8B C46B C46A 175.0(13) . . ?
C43B C46B C46A 73.6(10) . . ?
C1 N1 C2 104.5(7) . . ?
C1 N1 Cd1 124.5(6) . . ?
C2 N1 Cd1 126.8(5) . . ?
C1 N2 C3 107.5(7) . . ?
C1 N2 C4 126.1(7) . . ?
C3 N2 C4 125.8(7) . . ?
C13 N3 C15 105.3(8) . . ?
C13 N3 C6 126.7(7) . . ?
C15 N3 C6 128.0(8) . . ?
C13 N4 C14 102.2(8) . . ?
C10 N5 C11 106.2(7) . . ?
C10 N5 C8 127.0(7) . . ?
C11 N5 C8 126.8(7) . . ?
C10 N6 C12 105.4(6) . . ?
C10 N6 Cd2 126.0(5) . 2_676 ?
C12 N6 Cd2 127.9(5) . 2_676 ?
C16 N7 C17 105.4(7) . . ?
C16 N7 Cd1 123.4(5) . . ?
C17 N7 Cd1 130.7(6) . . ?
C18 N8 C16 105.7(7) . . ?
C18 N8 C24 127.6(6) . . ?
C16 N8 C24 125.6(6) . . ?
C21 N9 C19 108.0(6) . . ?
C21 N9 C22 124.0(7) . . ?
C19 N9 C22 127.2(6) . . ?
C21 N10 C20 105.2(6) . . ?
C21 N10 Cd1 122.8(5) . 2_766 ?
C20 N10 Cd1 132.0(5) . 2_766 ?
C29 N11 C28 104.9(7) . . ?
C29 N11 C26 127.8(6) . . ?
C28 N11 C26 127.3(7) . . ?
C28 N12 C30 105.5(7) . . ?
C28 N12 Cd2 128.4(6) . . ?
C30 N12 Cd2 126.0(5) . . ?
C35 O1 Cd1 129.0(5) . . ?
Cd1 O1W H1WA 109.5 . . ?
Cd1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 109.8 . . ?
C39 O3 Cd1 112.9(8) . . ?
C31 O5 Cd2 101.4(5) . . ?
C46B O7 C46A 98.7(10) . . ?
C46B O7 Cd2 122.2(8) . 2_666 ?
C46A O7 Cd2 129.7(8) . 2_666 ?
C46B O8B Cd2 159.1(11) . 1_545 ?
Br6B Br6A C44A 85.1(7) . . ?
Br6B Br6A C44B 58.7(6) . . ?
Br6A Br6B C44B 81.1(7) . . ?
Br6A Br6B C44A 55.8(5) . . ?
Br8A Br8B C42B 89.4(8) . . ?
Br8B Br8A C42A 89.8(8) . . ?
Br8B Br8A C42B 68.4(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 N1 2.314(6) . y
Cd1 N10 2.328(6) 2_766 y
Cd1 O1 2.365(5) . y
Cd1 N7 2.403(7) . y
Cd1 O3 2.407(8) . y
Cd1 O1W 2.531(7) . y
Cd2 N12 2.292(7) . y
Cd2 O7 2.306(6) 2_666 y
Cd2 O5 2.318(6) . y
Cd2 N6 2.320(6) 2_676 y
Cd2 O8B 2.383(13) 1_565 y
C1 N1 1.342(10) . ?
C1 N2 1.380(11) . ?
C1 H1 0.9300 . ?
C2 N1 1.380(11) . ?
C2 C3 1.385(12) . ?
C2 H2 0.9300 . ?
C3 N2 1.399(10) . ?
C3 H3 0.9300 . ?
C4 C9 1.400(11) . ?
C4 C5 1.424(11) . ?
C4 N2 1.443(9) . ?
C5 C6 1.420(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.407(11) . ?
C6 N3 1.451(10) . ?
C7 C8 1.393(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.416(10) . ?
C8 N5 1.450(10) . ?
C9 H9 0.9300 . ?
C10 N6 1.349(10) . ?
C10 N5 1.393(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(12) . ?
C11 N5 1.396(10) . ?
C11 H11 0.9300 . ?
C12 N6 1.399(11) . ?
C12 H12 0.9300 . ?
C13 N4 1.345(11) . ?
C13 N3 1.368(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.335(14) . ?
C14 N4 1.402(12) . ?
C14 H14 0.9300 . ?
C15 N3 1.370(11) . ?
C15 H15 0.9300 . ?
C16 N7 1.326(11) . ?
C16 N8 1.385(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(12) . ?
C17 N7 1.416(11) . ?
C17 H17 0.9300 . ?
C18 N8 1.374(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.353(11) . ?
C19 N9 1.415(10) . ?
C19 H19 0.9300 . ?
C20 N10 1.393(10) . ?
C20 H20 0.9300 . ?
C21 N10 1.358(10) . ?
C21 N9 1.363(9) . ?
C21 H21 0.9300 . ?
C22 C27 1.388(11) . ?
C22 C23 1.437(11) . ?
C22 N9 1.447(9) . ?
C23 C24 1.394(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.418(11) . ?
C24 N8 1.474(9) . ?
C25 C26 1.427(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(11) . ?
C26 N11 1.448(10) . ?
C27 H27 0.9300 . ?
C28 N12 1.339(11) . ?
C28 N11 1.390(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.363(11) . ?
C29 N11 1.370(10) . ?
C29 H29 0.9300 . ?
C30 N12 1.416(10) . ?
C30 H30 0.9300 . ?
C31 O6 1.264(10) . ?
C31 O5 1.267(10) . ?
C31 C32 1.523(12) . ?
C32 C34 1.413(12) 2_686 ?
C32 C33 1.423(12) . ?
C33 C34 1.421(12) . ?
C33 Br1 1.921(9) . ?
C34 C32 1.413(12) 2_686 ?
C34 Br2 1.916(9) . ?
C35 O1 1.249(10) . ?
C35 O2 1.267(10) . ?
C35 C36 1.567(10) . ?
C36 C37 1.385(10) . ?
C36 C38 1.406(11) 2_867 ?
C37 C38 1.420(10) . ?
C37 Br3 1.939(8) . ?
C38 C36 1.406(11) 2_867 ?
C38 Br4 1.930(7) . ?
C39 O3 1.267(14) . ?
C39 O4 1.276(14) . ?
C39 C40 1.520(13) . ?
C40 C45 1.415(13) . ?
C41 C42A 1.41(2) . ?
C41 C42B 1.50(2) . ?
C41 Br7 1.890(8) . ?
C42A C43A 1.39(2) . ?
C42A Br8A 1.91(2) . ?
C42A Br8B 2.06(2) . ?
C42B C43B 1.34(3) . ?
C42B C43A 1.56(3) . ?
C42B Br8B 1.94(2) . ?
C42B Br8A 2.08(2) . ?
C43A C43B 1.18(2) . ?
C43A C44A 1.46(2) . ?
C43A C46A 1.530(9) . ?
C43B C44B 1.49(2) . ?
C43B C46B 1.536(10) . ?
C44A C45 1.43(2) . ?
C44B C45 1.48(2) . ?
C45 Br5 1.905(9) . ?
C46A O7 1.286(13) . ?
C46A O8A 1.296(14) . ?
C46B O7 1.232(13) . ?
C46B O8B 1.291(14) . ?
N6 Cd2 2.320(6) 2_676 ?
N10 Cd1 2.328(6) 2_766 ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
O7 Cd2 2.306(6) 2_666 ?
O8B Cd2 2.383(13) 1_545 ?
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
O1W H1WB O2 0.85 1.93 2.703(9) 150.6
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 0.000 0.000 965 215 ' '
