#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:18:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180071 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051766.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_7051766
loop_
_publ_author_name
'Deiters, Emmanuel'
'Bulach, Véronique'
'Wais Hosseini, Mir'
_publ_section_title
;
 Molecular tectonics: ribbon type coordination networks based on
 porphyrins bearing two pyridine or two pyridine N-oxide units
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              99
_journal_paper_doi               10.1039/b708352a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C84 H56 Br2 Cd N12, 4(C H Cl3)'
_chemical_formula_sum            'C88 H60 Br2 Cd Cl12 N12'
_chemical_formula_weight         1983.10
_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                82.058(2)
_cell_angle_beta                 79.919(2)
_cell_angle_gamma                74.550(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4956(4)
_cell_length_b                   14.4774(6)
_cell_length_c                   16.5058(6)
_cell_measurement_reflns_used    7953
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.79
_cell_volume                     2143.27(15)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38653
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_T_max  0.7938
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.362
_refine_diff_density_min         -1.897
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         12431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                10312
_reflns_number_total             12431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708352a.txt
_cod_data_source_block           e401b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051766
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.5000 1.0000 0.5000 0.01583(8) Uani 1 2 d S . .
Br1 Br -0.31179(3) 0.937897(19) 0.616849(16) 0.02171(9) Uani 1 1 d . . .
N1 N 0.0468(2) 0.60083(16) 0.13637(13) 0.0182(4) Uani 1 1 d . . .
H1A H 0.0343 0.5431 0.1346 0.022 Uiso 1 1 calc R . .
N2 N -0.0886(2) 0.46705(16) 0.25425(13) 0.0172(4) Uani 1 1 d . . .
N3 N 0.0663(2) 0.30591(16) 0.15881(13) 0.0180(4) Uani 1 1 d . . .
H3A H 0.0532 0.3688 0.1518 0.022 Uiso 1 1 calc R . .
N4 N 0.1867(2) 0.44154(16) 0.03677(13) 0.0178(4) Uani 1 1 d . . .
C1 C 0.1373(3) 0.64481(19) 0.07847(16) 0.0193(5) Uani 1 1 d . . .
C2 C 0.1303(3) 0.7353(2) 0.10676(17) 0.0229(5) Uani 1 1 d . . .
H2 H 0.1833 0.7808 0.0799 0.028 Uiso 1 1 calc R . .
C3 C 0.0344(3) 0.7450(2) 0.17888(17) 0.0235(5) Uani 1 1 d . . .
H3 H 0.0092 0.7982 0.2110 0.028 Uiso 1 1 calc R . .
C4 C -0.0213(3) 0.66044(19) 0.19743(16) 0.0191(5) Uani 1 1 d . . .
C5 C -0.1231(3) 0.64006(19) 0.26670(16) 0.0188(5) Uani 1 1 d . . .
C6 C -0.1576(3) 0.55039(19) 0.29081(16) 0.0188(5) Uani 1 1 d . . .
C7 C -0.2672(3) 0.5329(2) 0.36039(18) 0.0258(6) Uani 1 1 d . . .
H7 H -0.3302 0.5793 0.3947 0.031 Uiso 1 1 calc R . .
C8 C -0.2624(3) 0.4387(2) 0.36691(18) 0.0263(6) Uani 1 1 d . . .
H8 H -0.3209 0.4055 0.4069 0.032 Uiso 1 1 calc R . .
C9 C -0.1494(3) 0.39694(19) 0.30035(16) 0.0186(5) Uani 1 1 d . . .
C10 C -0.1057(3) 0.29850(18) 0.28890(15) 0.0170(4) Uani 1 1 d . . .
C11 C 0.0015(3) 0.25643(19) 0.22581(16) 0.0182(5) Uani 1 1 d . . .
C12 C 0.0573(3) 0.1558(2) 0.21492(17) 0.0217(5) Uani 1 1 d . . .
H12 H 0.0336 0.1040 0.2519 0.026 Uiso 1 1 calc R . .
C13 C 0.1514(3) 0.1481(2) 0.14122(17) 0.0230(5) Uani 1 1 d . . .
H13 H 0.2050 0.0898 0.1187 0.028 Uiso 1 1 calc R . .
C14 C 0.1542(3) 0.24315(19) 0.10453(16) 0.0184(5) Uani 1 1 d . . .
C15 C 0.2279(3) 0.26778(19) 0.02638(16) 0.0192(5) Uani 1 1 d . . .
C16 C 0.2351(3) 0.36220(19) -0.00670(16) 0.0181(5) Uani 1 1 d . . .
C17 C 0.3037(3) 0.3864(2) -0.09018(16) 0.0220(5) Uani 1 1 d . . .
H17 H 0.3428 0.3441 -0.1323 0.026 Uiso 1 1 calc R . .
C18 C 0.3008(3) 0.4810(2) -0.09584(16) 0.0212(5) Uani 1 1 d . . .
H18 H 0.3374 0.5183 -0.1428 0.025 Uiso 1 1 calc R . .
C19 C 0.2307(3) 0.51415(19) -0.01589(15) 0.0171(5) Uani 1 1 d . . .
C20 C 0.2178(3) 0.60753(19) 0.00526(16) 0.0182(5) Uani 1 1 d . . .
C21 C -0.1989(3) 0.72167(19) 0.31834(16) 0.0189(5) Uani 1 1 d . . .
C22 C -0.1866(3) 0.7164(2) 0.40193(17) 0.0232(5) Uani 1 1 d . . .
H22 H -0.1273 0.6604 0.4278 0.028 Uiso 1 1 calc R . .
C23 C -0.2615(3) 0.7935(2) 0.44705(17) 0.0226(5) Uani 1 1 d . . .
H23 H -0.2512 0.7887 0.5038 0.027 Uiso 1 1 calc R . .
N5 N -0.3478(3) 0.87440(16) 0.41447(14) 0.0210(4) Uani 1 1 d . . .
C24 C -0.3584(3) 0.8797(2) 0.33356(17) 0.0259(6) Uani 1 1 d . . .
H24 H -0.4177 0.9367 0.3091 0.031 Uiso 1 1 calc R . .
C25 C -0.2870(3) 0.8059(2) 0.28412(17) 0.0250(6) Uani 1 1 d . . .
H25 H -0.2982 0.8129 0.2273 0.030 Uiso 1 1 calc R . .
C26 C -0.1884(3) 0.23287(19) 0.34363(15) 0.0178(5) Uani 1 1 d . . .
C27 C -0.1215(3) 0.1516(2) 0.39218(16) 0.0214(5) Uani 1 1 d . . .
H27 H -0.0191 0.1381 0.3957 0.026 Uiso 1 1 calc R . .
C28 C -0.2059(3) 0.0906(2) 0.43534(17) 0.0211(5) Uani 1 1 d . . .
H28 H -0.1587 0.0357 0.4682 0.025 Uiso 1 1 calc R . .
N6 N -0.3510(2) 0.10564(17) 0.43282(14) 0.0201(4) Uani 1 1 d . . .
C29 C -0.4160(3) 0.1852(2) 0.38770(17) 0.0212(5) Uani 1 1 d . . .
H29 H -0.5192 0.1979 0.3868 0.025 Uiso 1 1 calc R . .
C30 C -0.3403(3) 0.24941(19) 0.34250(16) 0.0196(5) Uani 1 1 d . . .
H30 H -0.3910 0.3043 0.3110 0.023 Uiso 1 1 calc R . .
C31 C 0.3105(3) 0.1859(2) -0.02355(16) 0.0222(5) Uani 1 1 d . . .
C32 C 0.4649(3) 0.1683(2) -0.04425(19) 0.0293(6) Uani 1 1 d . . .
H32 H 0.5164 0.2092 -0.0282 0.035 Uiso 1 1 calc R . .
C33 C 0.5420(4) 0.0898(2) -0.0888(2) 0.0374(8) Uani 1 1 d . . .
H33 H 0.6462 0.0775 -0.1028 0.045 Uiso 1 1 calc R . .
C34 C 0.4688(5) 0.0304(2) -0.1124(2) 0.0410(9) Uani 1 1 d . . .
H34 H 0.5219 -0.0223 -0.1428 0.049 Uiso 1 1 calc R . .
C35 C 0.3182(5) 0.0476(2) -0.0917(2) 0.0384(8) Uani 1 1 d . . .
H35 H 0.2679 0.0061 -0.1078 0.046 Uiso 1 1 calc R . .
C36 C 0.2380(4) 0.1249(2) -0.04760(19) 0.0296(6) Uani 1 1 d . . .
H36 H 0.1338 0.1359 -0.0340 0.036 Uiso 1 1 calc R . .
C37 C 0.2968(3) 0.67120(19) -0.05389(15) 0.0191(5) Uani 1 1 d . . .
C38 C 0.4498(3) 0.6418(2) -0.07769(17) 0.0232(5) Uani 1 1 d . . .
H38 H 0.5040 0.5820 -0.0543 0.028 Uiso 1 1 calc R . .
C39 C 0.5233(3) 0.6991(3) -0.13515(18) 0.0299(7) Uani 1 1 d . . .
H39 H 0.6269 0.6780 -0.1510 0.036 Uiso 1 1 calc R . .
C40 C 0.4461(4) 0.7870(2) -0.16946(18) 0.0309(7) Uani 1 1 d . . .
H40 H 0.4966 0.8263 -0.2083 0.037 Uiso 1 1 calc R . .
C41 C 0.2942(4) 0.8170(2) -0.14646(19) 0.0302(6) Uani 1 1 d . . .
H41 H 0.2406 0.8767 -0.1702 0.036 Uiso 1 1 calc R . .
C42 C 0.2205(3) 0.7604(2) -0.08918(18) 0.0242(5) Uani 1 1 d . . .
H42 H 0.1169 0.7821 -0.0735 0.029 Uiso 1 1 calc R . .
C43 C 0.2151(4) 0.4642(3) 0.3283(2) 0.0408(8) Uani 1 1 d . . .
H43 H 0.1262 0.4946 0.3004 0.049 Uiso 1 1 calc R . .
Cl1 Cl 0.1808(2) 0.50534(13) 0.42616(10) 0.0976(6) Uani 1 1 d . . .
Cl2 Cl 0.36673(15) 0.50000(10) 0.26731(10) 0.0753(4) Uani 1 1 d . . .
Cl3 Cl 0.24023(10) 0.33879(7) 0.33558(6) 0.0436(2) Uani 1 1 d . . .
C44 C 0.7238(6) 0.1824(4) 0.6337(3) 0.0556(12) Uani 1 1 d . . .
H44 H 0.6981 0.1222 0.6248 0.067 Uiso 1 1 calc R . .
Cl4 Cl 0.6293(2) 0.27796(11) 0.56836(9) 0.0801(4) Uani 1 1 d . . .
Cl5 Cl 0.91380(18) 0.1631(2) 0.61170(11) 0.1128(8) Uani 1 1 d . . .
Cl6 Cl 0.6607(2) 0.2043(2) 0.73632(8) 0.1244(9) 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'
N N 0.0061 0.0033 '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'
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
_geom_angle_publ_flag
N6 Cd1 N6 180.0 2_466 1_565 ?
N6 Cd1 N5 90.81(8) 2_466 . ?
N6 Cd1 N5 89.20(8) 1_565 . ?
N6 Cd1 N5 89.20(8) 2_466 2_476 ?
N6 Cd1 N5 90.80(8) 1_565 2_476 ?
N5 Cd1 N5 179.998(1) . 2_476 ?
N6 Cd1 Br1 90.70(6) 2_466 . ?
N6 Cd1 Br1 89.30(6) 1_565 . ?
N5 Cd1 Br1 89.84(6) . . ?
N5 Cd1 Br1 90.16(6) 2_476 . ?
N6 Cd1 Br1 89.30(6) 2_466 2_476 ?
N6 Cd1 Br1 90.70(6) 1_565 2_476 ?
N5 Cd1 Br1 90.16(6) . 2_476 ?
N5 Cd1 Br1 89.84(6) 2_476 2_476 ?
Br1 Cd1 Br1 179.999(2) . 2_476 ?
C4 N1 C1 110.0(2) . . ?
C4 N1 H1A 125.0 . . ?
C1 N1 H1A 125.0 . . ?
C9 N2 C6 105.4(2) . . ?
C14 N3 C11 110.3(2) . . ?
C14 N3 H3A 124.8 . . ?
C11 N3 H3A 124.8 . . ?
C16 N4 C19 104.8(2) . . ?
N1 C1 C20 125.8(2) . . ?
N1 C1 C2 106.8(2) . . ?
C20 C1 C2 127.5(2) . . ?
C3 C2 C1 108.4(2) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
C2 C3 C4 107.8(2) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C5 126.1(2) . . ?
N1 C4 C3 107.0(2) . . ?
C5 C4 C3 126.8(2) . . ?
C6 C5 C4 125.6(2) . . ?
C6 C5 C21 118.2(2) . . ?
C4 C5 C21 116.2(2) . . ?
N2 C6 C5 125.0(2) . . ?
N2 C6 C7 110.8(2) . . ?
C5 C6 C7 124.2(2) . . ?
C8 C7 C6 106.9(2) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
C7 C8 C9 106.8(2) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C10 125.5(2) . . ?
N2 C9 C8 110.1(2) . . ?
C10 C9 C8 124.2(2) . . ?
C11 C10 C9 125.6(2) . . ?
C11 C10 C26 116.2(2) . . ?
C9 C10 C26 118.0(2) . . ?
N3 C11 C10 125.4(2) . . ?
N3 C11 C12 106.9(2) . . ?
C10 C11 C12 127.6(2) . . ?
C13 C12 C11 107.6(2) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C13 C14 108.1(2) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
N3 C14 C15 126.5(2) . . ?
N3 C14 C13 107.0(2) . . ?
C15 C14 C13 126.5(2) . . ?
C14 C15 C16 125.3(2) . . ?
C14 C15 C31 116.4(2) . . ?
C16 C15 C31 118.3(2) . . ?
N4 C16 C15 124.7(2) . . ?
N4 C16 C17 111.2(2) . . ?
C15 C16 C17 124.1(2) . . ?
C18 C17 C16 106.4(2) . . ?
C18 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C17 C18 C19 106.4(2) . . ?
C17 C18 H18 126.8 . . ?
C19 C18 H18 126.8 . . ?
N4 C19 C20 125.1(2) . . ?
N4 C19 C18 111.2(2) . . ?
C20 C19 C18 123.6(2) . . ?
C1 C20 C19 124.8(2) . . ?
C1 C20 C37 117.4(2) . . ?
C19 C20 C37 117.8(2) . . ?
C25 C21 C22 117.3(2) . . ?
C25 C21 C5 120.6(2) . . ?
C22 C21 C5 122.1(2) . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N5 C23 C22 123.3(3) . . ?
N5 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C23 N5 C24 117.0(2) . . ?
C23 N5 Cd1 121.88(17) . . ?
C24 N5 Cd1 120.81(18) . . ?
N5 C24 C25 123.3(3) . . ?
N5 C24 H24 118.3 . . ?
C25 C24 H24 118.3 . . ?
C24 C25 C21 119.5(3) . . ?
C24 C25 H25 120.2 . . ?
C21 C25 H25 120.2 . . ?
C27 C26 C30 117.2(2) . . ?
C27 C26 C10 123.9(2) . . ?
C30 C26 C10 118.8(2) . . ?
C28 C27 C26 119.5(2) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
N6 C28 C27 123.1(2) . . ?
N6 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C28 N6 C29 117.3(2) . . ?
C28 N6 Cd1 124.86(18) . 1_545 ?
C29 N6 Cd1 117.80(17) . 1_545 ?
N6 C29 C30 123.4(2) . . ?
N6 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C29 C30 C26 119.4(2) . . ?
C29 C30 H30 120.3 . . ?
C26 C30 H30 120.3 . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 C15 121.2(3) . . ?
C32 C31 C15 119.6(3) . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 119.9(3) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C42 118.1(2) . . ?
C38 C37 C20 120.5(2) . . ?
C42 C37 C20 121.4(2) . . ?
C39 C38 C37 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.4(3) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C37 120.9(3) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
Cl1 C43 Cl3 111.1(2) . . ?
Cl1 C43 Cl2 111.1(2) . . ?
Cl3 C43 Cl2 111.5(2) . . ?
Cl1 C43 H43 107.7 . . ?
Cl3 C43 H43 107.7 . . ?
Cl2 C43 H43 107.7 . . ?
Cl5 C44 Cl6 111.4(3) . . ?
Cl5 C44 Cl4 112.8(2) . . ?
Cl6 C44 Cl4 109.4(3) . . ?
Cl5 C44 H44 107.7 . . ?
Cl6 C44 H44 107.7 . . ?
Cl4 C44 H44 107.7 . . ?
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 N6 2.388(2) 2_466 ?
Cd1 N6 2.388(2) 1_565 ?
Cd1 N5 2.446(2) . ?
Cd1 N5 2.446(2) 2_476 ?
Cd1 Br1 2.7557(3) . ?
Cd1 Br1 2.7557(3) 2_476 ?
N1 C4 1.376(3) . ?
N1 C1 1.376(3) . ?
N1 H1A 0.8800 . ?
N2 C9 1.374(3) . ?
N2 C6 1.375(3) . ?
N3 C14 1.373(3) . ?
N3 C11 1.375(3) . ?
N3 H3A 0.8800 . ?
N4 C16 1.370(3) . ?
N4 C19 1.374(3) . ?
C1 C20 1.405(3) . ?
C1 C2 1.432(4) . ?
C2 C3 1.365(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.434(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(3) . ?
C5 C6 1.410(4) . ?
C5 C21 1.500(4) . ?
C6 C7 1.452(4) . ?
C7 C8 1.342(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.466(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(4) . ?
C10 C11 1.402(3) . ?
C10 C26 1.499(3) . ?
C11 C12 1.436(4) . ?
C12 C13 1.376(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.430(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(3) . ?
C15 C16 1.415(4) . ?
C15 C31 1.500(4) . ?
C16 C17 1.456(3) . ?
C17 C18 1.353(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.453(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.411(4) . ?
C20 C37 1.493(3) . ?
C21 C25 1.393(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 N5 1.342(4) . ?
C23 H23 0.9500 . ?
N5 C24 1.347(4) . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.396(4) . ?
C26 C30 1.401(4) . ?
C27 C28 1.391(4) . ?
C27 H27 0.9500 . ?
C28 N6 1.344(3) . ?
C28 H28 0.9500 . ?
N6 C29 1.344(3) . ?
N6 Cd1 2.388(2) 1_545 ?
C29 C30 1.384(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.388(4) . ?
C31 C32 1.408(4) . ?
C32 C33 1.404(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.401(4) . ?
C37 C42 1.405(4) . ?
C38 C39 1.391(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 Cl1 1.746(4) . ?
C43 Cl3 1.757(4) . ?
C43 Cl2 1.760(4) . ?
C43 H43 1.0000 . ?
C44 Cl5 1.731(5) . ?
C44 Cl6 1.737(5) . ?
C44 Cl4 1.774(5) . ?
C44 H44 1.0000 . ?
