#------------------------------------------------------------------------------
#$Date: 2019-11-06 17:39:42 +0200 (Wed, 06 Nov 2019) $
#$Revision: 223417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/89/7058994.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_7058994
loop_
_publ_author_name
'Bechu, Damien'
'Rogez, Guillaume'
'Hosseini, Mir Wais'
'Baudron, Stéphane A.'
_publ_section_title
;
 Tetrathiopyridyl-tetrathiafulvalene-based Cd(ii) coordination polymers:
 one ligand, one metal cation, many possibilities
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14291
_journal_paper_doi               10.1039/C9NJ03572A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C65 H41 Cd2 Cl27 N12 S20'
_chemical_formula_weight         2813.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-12 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7191(3)
_cell_length_b                   23.1913(9)
_cell_length_c                   24.7330(9)
_cell_measurement_reflns_used    9395
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.41
_cell_volume                     5574.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            160919
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.647
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.869
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details
;
 Flack x determined using 4439 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11398
_refine_ls_number_restraints     225
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0550
_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)+(0.0898P)²+17.4228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1601
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10600
_reflns_number_total             11398
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj03572a2.cif
_cod_data_source_block           CP7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7058994
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.944
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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_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
C1 C 0.3124(9) 0.7421(3) 0.7638(3) 0.0293(17) Uani 1 1 d . . . . .
C2 C 0.1828(9) 0.7249(3) 0.7528(3) 0.0284(17) Uani 1 1 d . . . . .
C3 C 0.4961(9) 0.8042(3) 0.8091(3) 0.0284(17) Uani 1 1 d . . . . .
C4 C 0.5161(9) 0.8103(3) 0.7561(3) 0.0272(16) Uani 1 1 d . . . . .
C5 C -0.0793(9) 0.7091(3) 0.7621(3) 0.0263(16) Uani 1 1 d . . . . .
C6 C -0.0567(9) 0.7189(3) 0.7087(3) 0.0290(17) Uani 1 1 d . . . . .
C7 C 0.5517(9) 0.8862(3) 0.6740(3) 0.0293(17) Uani 1 1 d . . . . .
C8 C 0.4159(9) 0.9014(4) 0.6797(3) 0.0326(18) Uani 1 1 d . . . . .
H8 H 0.3688 0.8943 0.7127 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3488(10) 0.9273(4) 0.6368(4) 0.037(2) Uani 1 1 d . . . . .
H9 H 0.2541 0.9366 0.6406 0.044 Uiso 1 1 calc R U . . .
C10 C 0.5432(11) 0.9253(4) 0.5851(4) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.5888 0.9338 0.5520 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6188(10) 0.8982(4) 0.6262(4) 0.0363(19) Uani 1 1 d . . . . .
H11 H 0.7129 0.8884 0.6212 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4867(9) 0.8785(4) 0.8958(3) 0.0308(18) Uani 1 1 d . . . . .
C13 C 0.5372(12) 0.9003(6) 0.9450(5) 0.055(3) Uani 1 1 d . . . . .
H13 H 0.6261 0.8900 0.9577 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4561(13) 0.9361(5) 0.9735(5) 0.058(3) Uani 1 1 d . . . . .
H14 H 0.4937 0.9522 1.0055 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2800(11) 0.9277(4) 0.9147(4) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.1874 0.9358 0.9050 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3555(10) 0.8930(4) 0.8805(4) 0.039(2) Uani 1 1 d . . . . .
H16 H 0.3178 0.8795 0.8474 0.046 Uiso 1 1 calc R U . . .
C17 C -0.1733(8) 0.6746(3) 0.6173(3) 0.0259(16) Uani 1 1 d . . . . .
C18 C -0.2382(11) 0.6827(4) 0.5671(4) 0.039(2) Uani 1 1 d . . . . .
H18 H -0.2804 0.7183 0.5581 0.047 Uiso 1 1 calc R U . . .
C19 C -0.2385(11) 0.6372(4) 0.5315(4) 0.041(2) Uani 1 1 d . . . . .
H19 H -0.2853 0.6423 0.4981 0.049 Uiso 1 1 calc R U . . .
C20 C -0.1141(10) 0.5801(4) 0.5883(3) 0.0323(18) Uani 1 1 d . . . . .
H20 H -0.0699 0.5444 0.5959 0.039 Uiso 1 1 calc R U . . .
C21 C -0.1098(10) 0.6229(4) 0.6272(3) 0.0316(18) Uani 1 1 d . . . . .
H21 H -0.0633 0.6165 0.6605 0.038 Uiso 1 1 calc R U . . .
C22 C -0.2387(9) 0.6543(4) 0.8388(3) 0.0289(17) Uani 1 1 d . . . . .
C23 C -0.3215(10) 0.6605(4) 0.8843(4) 0.037(2) Uani 1 1 d . . . . .
H23 H -0.3708 0.6952 0.8907 0.044 Uiso 1 1 calc R U . . .
C24 C -0.3303(10) 0.6152(4) 0.9197(4) 0.038(2) Uani 1 1 d . . . . .
H24 H -0.3905 0.6190 0.9498 0.045 Uiso 1 1 calc R U . . .
C25 C -0.1797(10) 0.5610(4) 0.8703(3) 0.0319(18) Uani 1 1 d . . . . .
H25 H -0.1304 0.5260 0.8654 0.038 Uiso 1 1 calc R U . . .
C26 C -0.1661(9) 0.6034(4) 0.8322(4) 0.0323(18) Uani 1 1 d . . . . .
H26 H -0.1078 0.5980 0.8017 0.039 Uiso 1 1 calc R U . . .
C27 C 0.0435(10) 0.9085(4) 0.5678(4) 0.037(2) Uani 1 1 d . . . . .
C28 C 0.5645(9) 1.0353(4) 0.4530(3) 0.0348(13) Uani 1 1 d D . . . .
N1 N 0.4120(8) 0.9398(3) 0.5897(3) 0.0341(16) Uani 1 1 d . . . . .
N2 N 0.3276(8) 0.9508(3) 0.9607(3) 0.0362(17) Uani 1 1 d . . . . .
N3 N -0.1777(9) 0.5863(3) 0.5403(3) 0.0351(17) Uani 1 1 d . . . . .
N4 N -0.2601(8) 0.5665(3) 0.9147(3) 0.0297(15) Uani 1 1 d . . . . .
N5 N 0.0884(9) 0.9502(3) 0.5530(3) 0.0375(17) Uani 1 1 d . . . . .
N6 N 0.5118(8) 1.0349(3) 0.4883(3) 0.0348(13) Uani 1 1 d D . . . .
S1 S 0.4264(2) 0.76275(9) 0.71260(8) 0.0305(4) Uani 1 1 d . . . . .
S2 S 0.3800(2) 0.74937(10) 0.82887(8) 0.0325(5) Uani 1 1 d . . . . .
S3 S 0.1132(2) 0.72548(11) 0.68720(9) 0.0356(5) Uani 1 1 d . . . . .
S4 S 0.0674(2) 0.70370(11) 0.80345(9) 0.0385(5) Uani 1 1 d . . . . .
S5 S 0.6454(2) 0.85283(9) 0.72691(9) 0.0302(4) Uani 1 1 d . . . . .
S6 S 0.6009(2) 0.83530(10) 0.85767(9) 0.0345(5) Uani 1 1 d . . . . .
S7 S -0.1899(2) 0.73235(9) 0.66287(8) 0.0299(4) Uani 1 1 d . . . . .
S8 S -0.2421(2) 0.71137(10) 0.79162(10) 0.0364(5) Uani 1 1 d . . . . .
S9 S -0.0222(3) 0.84813(12) 0.59067(13) 0.0513(6) Uani 1 1 d . . . . .
S10 S 0.6573(4) 1.0442(2) 0.40006(16) 0.0831(12) Uani 1 1 d D . . . .
Cd1 Cd 0.29341(7) 0.99025(2) 0.52073(2) 0.02920(16) Uani 1 1 d . . . . .
C29 C 0.3150(12) 0.5703(5) 0.9045(4) 0.050(3) Uani 1 1 d . . . . .
H29 H 0.3938 0.5543 0.9257 0.060 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2813(5) 0.63844(16) 0.92891(17) 0.0847(11) Uani 1 1 d . . . . .
Cl2 Cl 0.3666(6) 0.5746(3) 0.83629(15) 0.1076(18) Uani 1 1 d . . . . .
Cl3 Cl 0.1754(3) 0.52321(15) 0.91216(15) 0.0662(8) Uani 1 1 d . . . . .
C30 C 0.0086(15) 0.9364(6) 0.7701(5) 0.061(3) Uani 1 1 d . . . . .
H30 H -0.0566 0.9394 0.8013 0.074 Uiso 1 1 calc R U . . .
Cl4 Cl 0.1530(5) 0.98178(18) 0.78183(18) 0.0872(12) Uani 1 1 d . . . . .
Cl5 Cl -0.0724(5) 0.9611(2) 0.71119(19) 0.1012(16) Uani 1 1 d . . . . .
Cl6 Cl 0.0629(7) 0.8666(2) 0.7637(3) 0.135(2) Uani 1 1 d . . . . .
C31 C 0.2814(16) 0.6679(8) 0.5299(6) 0.077(4) Uani 1 1 d . . . . .
H31 H 0.3293 0.6701 0.4942 0.093 Uiso 1 1 calc R U . . .
Cl7 Cl 0.3814(6) 0.7027(4) 0.5774(2) 0.145(3) Uani 1 1 d . . . . .
Cl8 Cl 0.2564(6) 0.5941(2) 0.5464(2) 0.1037(16) Uani 1 1 d . . . . .
Cl9 Cl 0.1220(5) 0.6991(2) 0.5233(2) 0.1033(16) Uani 1 1 d . . . . .
C32 C 0.4105(16) 0.5475(6) 0.6698(15) 0.106(4) Uani 0.605(10) 1 d D U P A 1
H32 H 0.3866 0.5381 0.6315 0.128 Uiso 0.605(10) 1 calc R U P A 1
Cl10 Cl 0.4104(12) 0.4846(6) 0.7081(4) 0.067(2) Uani 0.605(10) 1 d D U P A 1
Cl11 Cl 0.2868(11) 0.5937(3) 0.6967(3) 0.106(3) Uani 0.605(10) 1 d D U P A 1
Cl12 Cl 0.5690(16) 0.5822(7) 0.6719(8) 0.174(5) Uani 0.605(10) 1 d D U P A 1
C34 C 0.021(3) 0.7724(9) 0.971(2) 0.102(6) Uani 0.277(3) 1 d D U P B 1
H34 H -0.0251 0.7807 1.0067 0.123 Uiso 0.277(3) 1 calc R U P B 1
Cl17 Cl 0.195(2) 0.7698(6) 0.9819(6) 0.101(5) Uani 0.277(3) 1 d D U P B 1
Cl18 Cl -0.0315(17) 0.8230(5) 0.9255(6) 0.072(3) Uani 0.277(3) 1 d D U P B 1
Cl19 Cl -0.033(2) 0.7062(8) 0.9495(9) 0.111(5) Uani 0.277(3) 1 d D U P B 1
C32A C 0.436(3) 0.5577(10) 0.6752(9) 0.106(4) Uani 0.395(10) 1 d D U P A 2
H32A H 0.3404 0.5696 0.6652 0.128 Uiso 0.395(10) 1 calc R U P A 2
Cl Cl 0.534(2) 0.6079(6) 0.7108(5) 0.123(5) Uani 0.395(10) 1 d D U P A 2
Cl13 Cl 0.453(3) 0.4926(11) 0.7097(12) 0.110(7) Uani 0.395(10) 1 d D U P A 2
Cl1A Cl 0.5529(18) 0.5490(8) 0.6224(9) 0.136(5) Uani 0.395(10) 1 d D U P A 2
Cl14 Cl 0.002(3) 0.7391(9) 1.0132(8) 0.102(5) Uani 0.223(3) 1 d D U P C 2
C34A C 0.024(2) 0.7520(19) 0.9457(12) 0.096(6) Uani 0.223(3) 1 d D U P C 2
H34A H 0.0364 0.7161 0.9239 0.116 Uiso 0.223(3) 1 calc R U P C 2
Cl15 Cl 0.157(2) 0.7994(10) 0.9392(10) 0.095(5) Uani 0.223(3) 1 d D U P C 2
Cl16 Cl -0.110(2) 0.7936(10) 0.9244(7) 0.088(5) Uani 0.223(3) 1 d D U P C 2
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'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C2 C1 S2 124.4(6) . .
C2 C1 S1 121.8(6) . .
S2 C1 S1 113.7(5) . .
C1 C2 S4 122.5(6) . .
C1 C2 S3 122.8(6) . .
S4 C2 S3 114.6(5) . .
C4 C3 S6 123.5(7) . .
C4 C3 S2 116.2(6) . .
S6 C3 S2 118.9(5) . .
C3 C4 S5 124.7(7) . .
C3 C4 S1 117.4(7) . .
S5 C4 S1 117.0(5) . .
C6 C5 S8 123.2(7) . .
C6 C5 S4 116.5(7) . .
S8 C5 S4 119.7(5) . .
C5 C6 S3 117.7(7) . .
C5 C6 S7 122.8(7) . .
S3 C6 S7 119.2(5) . .
C8 C7 C11 119.5(8) . .
C8 C7 S5 122.0(7) . .
C11 C7 S5 118.5(7) . .
C7 C8 C9 119.0(8) . .
C7 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
N1 C9 C8 122.8(8) . .
N1 C9 H9 118.6 . .
C8 C9 H9 118.6 . .
N1 C10 C11 123.8(8) . .
N1 C10 H10 118.1 . .
C11 C10 H10 118.1 . .
C7 C11 C10 117.6(8) . .
C7 C11 H11 121.2 . .
C10 C11 H11 121.2 . .
C16 C12 C13 118.3(8) . .
C16 C12 S6 125.2(7) . .
C13 C12 S6 116.5(7) . .
C14 C13 C12 118.1(9) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
N2 C14 C13 125.7(9) . .
N2 C14 H14 117.1 . .
C13 C14 H14 117.1 . .
N2 C15 C16 124.8(9) . .
N2 C15 H15 117.6 . .
C16 C15 H15 117.6 . .
C12 C16 C15 118.0(8) . .
C12 C16 H16 121.0 . .
C15 C16 H16 121.0 . .
C21 C17 C18 118.4(8) . .
C21 C17 S7 126.4(6) . .
C18 C17 S7 115.1(7) . .
C19 C18 C17 117.7(8) . .
C19 C18 H18 121.1 . .
C17 C18 H18 121.1 . .
N3 C19 C18 124.9(8) . .
N3 C19 H19 117.6 . .
C18 C19 H19 117.6 . .
N3 C20 C21 123.4(8) . .
N3 C20 H20 118.3 . .
C21 C20 H20 118.3 . .
C17 C21 C20 119.3(8) . .
C17 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C26 C22 C23 118.6(8) . .
C26 C22 S8 124.8(7) . .
C23 C22 S8 116.6(7) . .
C24 C23 C22 118.4(8) . .
C24 C23 H23 120.8 . .
C22 C23 H23 120.8 . .
N4 C24 C23 124.1(8) . .
N4 C24 H24 117.9 . .
C23 C24 H24 117.9 . .
N4 C25 C26 123.1(8) . .
N4 C25 H25 118.4 . .
C26 C25 H25 118.4 . .
C25 C26 C22 118.8(8) . .
C25 C26 H26 120.6 . .
C22 C26 H26 120.6 . .
N5 C27 S9 178.8(9) . .
N6 C28 S10 171.9(10) . .
C10 N1 C9 117.3(8) . .
C10 N1 Cd1 122.2(6) . .
C9 N1 Cd1 120.4(6) . .
C14 N2 C15 115.0(8) . .
C14 N2 Cd1 118.2(6) . 2_575
C15 N2 Cd1 126.8(7) . 2_575
C19 N3 C20 116.1(8) . .
C19 N3 Cd1 120.7(6) . 3_466
C20 N3 Cd1 122.8(6) . 3_466
C24 N4 C25 117.0(7) . .
C24 N4 Cd1 119.7(6) . 4_546
C25 N4 Cd1 123.1(5) . 4_546
C27 N5 Cd1 141.7(8) . .
C28 N6 Cd1 135.4(7) . .
C1 S1 C4 92.5(4) . .
C1 S2 C3 93.1(4) . .
C6 S3 C2 94.7(4) . .
C2 S4 C5 94.8(4) . .
C4 S5 C7 100.5(4) . .
C3 S6 C12 103.7(4) . .
C6 S7 C17 102.3(4) . .
C5 S8 C22 103.7(4) . .
N2 Cd1 N5 91.2(3) 2_574 .
N2 Cd1 N3 95.4(3) 2_574 3_566
N5 Cd1 N3 91.2(3) . 3_566
N2 Cd1 N1 172.8(3) 2_574 .
N5 Cd1 N1 88.4(3) . .
N3 Cd1 N1 91.8(3) 3_566 .
N2 Cd1 N4 85.6(3) 2_574 4_556
N5 Cd1 N4 87.2(3) . 4_556
N3 Cd1 N4 178.1(3) 3_566 4_556
N1 Cd1 N4 87.2(3) . 4_556
N2 Cd1 N6 88.9(3) 2_574 .
N5 Cd1 N6 178.5(3) . .
N3 Cd1 N6 90.3(3) 3_566 .
N1 Cd1 N6 91.3(3) . .
N4 Cd1 N6 91.3(2) 4_556 .
Cl1 C29 Cl3 112.8(7) . .
Cl1 C29 Cl2 109.8(7) . .
Cl3 C29 Cl2 111.0(6) . .
Cl1 C29 H29 107.7 . .
Cl3 C29 H29 107.7 . .
Cl2 C29 H29 107.7 . .
Cl6 C30 Cl5 111.7(8) . .
Cl6 C30 Cl4 109.4(8) . .
Cl5 C30 Cl4 107.3(7) . .
Cl6 C30 H30 109.5 . .
Cl5 C30 H30 109.5 . .
Cl4 C30 H30 109.5 . .
Cl9 C31 Cl7 112.1(10) . .
Cl9 C31 Cl8 107.7(8) . .
Cl7 C31 Cl8 111.9(9) . .
Cl9 C31 H31 108.4 . .
Cl7 C31 H31 108.4 . .
Cl8 C31 H31 108.4 . .
Cl10 C32 Cl12 111.9(15) . .
Cl10 C32 Cl11 107.9(14) . .
Cl12 C32 Cl11 108.3(15) . .
Cl10 C32 H32 109.6 . .
Cl12 C32 H32 109.6 . .
Cl11 C32 H32 109.6 . .
Cl18 C34 Cl19 108(2) . .
Cl18 C34 Cl17 115(2) . .
Cl19 C34 Cl17 109(2) . .
Cl18 C34 H34 108.3 . .
Cl19 C34 H34 108.3 . .
Cl17 C34 H34 108.3 . .
Cl13 C32A Cl 106.1(19) . .
Cl13 C32A Cl1A 101.7(19) . .
Cl C32A Cl1A 95.7(17) . .
Cl13 C32A H32A 116.8 . .
Cl C32A H32A 116.8 . .
Cl1A C32A H32A 116.8 . .
Cl15 C34A Cl16 101(2) . .
Cl15 C34A Cl14 108(2) . .
Cl16 C34A Cl14 108(2) . .
Cl15 C34A H34A 113.3 . .
Cl16 C34A H34A 113.3 . .
Cl14 C34A H34A 113.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.349(13) .
C1 S2 1.747(8) .
C1 S1 1.749(9) .
C2 S4 1.751(8) .
C2 S3 1.759(8) .
C3 C4 1.333(12) .
C3 S6 1.732(8) .
C3 S2 1.769(9) .
C4 S5 1.753(9) .
C4 S1 1.770(8) .
C5 C6 1.358(12) .
C5 S8 1.743(9) .
C5 S4 1.758(9) .
C6 S3 1.741(9) .
C6 S7 1.749(9) .
C7 C8 1.373(12) .
C7 C11 1.379(13) .
C7 S5 1.773(9) .
C8 C9 1.383(12) .
C8 H8 0.9500 .
C9 N1 1.349(12) .
C9 H9 0.9500 .
C10 N1 1.323(13) .
C10 C11 1.403(14) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C16 1.371(13) .
C12 C13 1.406(13) .
C12 S6 1.767(9) .
C13 C14 1.344(16) .
C13 H13 0.9500 .
C14 N2 1.333(14) .
C14 H14 0.9500 .
C15 N2 1.340(12) .
C15 C16 1.380(13) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C21 1.373(12) .
C17 C18 1.405(12) .
C17 S7 1.757(8) .
C18 C19 1.375(13) .
C18 H18 0.9500 .
C19 N3 1.338(13) .
C19 H19 0.9500 .
C20 N3 1.348(11) .
C20 C21 1.383(12) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C26 1.385(12) .
C22 C23 1.391(12) .
C22 S8 1.765(8) .
C23 C24 1.370(13) .
C23 H23 0.9500 .
C24 N4 1.325(12) .
C24 H24 0.9500 .
C25 N4 1.353(11) .
C25 C26 1.370(12) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 N5 1.123(13) .
C27 S9 1.639(11) .
C28 N6 1.012(9) .
C28 S10 1.603(8) .
N1 Cd1 2.368(7) .
N2 Cd1 2.335(8) 2_575
N3 Cd1 2.346(7) 3_466
N4 Cd1 2.405(7) 4_546
N5 Cd1 2.338(9) .
N6 Cd1 2.495(8) .
Cd1 N2 2.336(8) 2_574
Cd1 N3 2.346(7) 3_566
Cd1 N4 2.405(7) 4_556
C29 Cl1 1.722(13) .
C29 Cl3 1.752(12) .
C29 Cl2 1.762(11) .
C29 H29 1.0000 .
C30 Cl6 1.711(14) .
C30 Cl5 1.753(14) .
C30 Cl4 1.778(15) .
C30 H30 1.0000 .
C31 Cl9 1.717(17) .
C31 Cl7 1.726(16) .
C31 Cl8 1.775(18) .
C31 H31 1.0000 .
C32 Cl10 1.739(14) .
C32 Cl12 1.739(15) .
C32 Cl11 1.744(15) .
C32 H32 1.0000 .
C34 Cl18 1.71(2) .
C34 Cl19 1.71(2) .
C34 Cl17 1.71(2) .
C34 H34 1.0000 .
C32A Cl13 1.741(16) .
C32A Cl 1.744(16) .
C32A Cl1A 1.744(17) .
C32A H32A 1.0000 .
Cl14 C34A 1.71(2) .
C34A Cl15 1.70(2) .
C34A Cl16 1.71(2) .
C34A H34A 1.0000 .
