#------------------------------------------------------------------------------
#$Date: 2019-11-06 17:39:42 +0200 (Wed, 06 Nov 2019) $
#$Revision: 223417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/90/7059000.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_7059000
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            'C61 H43 Cd2 Cl15 I4 N10 S16'
_chemical_formula_weight         2693.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 126.101(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.6596(13)
_cell_length_b                   17.1527(6)
_cell_length_c                   21.3471(9)
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.53
_cell_measurement_theta_min      2.33
_cell_volume                     9366.5(7)
_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 0.995
_diffrn_measured_fraction_theta_max 0.990
_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  0.0570
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            179490
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.526
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5192
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.632
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         9501
_refine_ls_number_restraints     347
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0737P)²+93.8654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7702
_reflns_number_total             9501
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj03572a2.cif
_cod_data_source_block           CP4
_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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7059000
_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   0.781
_shelx_estimated_absorpt_t_max   0.903
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+5/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-2, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x-3/2, -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 0.0723(2) 0.9819(4) 0.5932(3) 0.0427(13) Uani 1 1 d . . . . .
C2 C 0.0519(2) 0.9115(4) 0.5681(3) 0.0452(14) Uani 1 1 d . . . . .
C3 C 0.1189(2) 1.1034(4) 0.6782(3) 0.0395(13) Uani 1 1 d . . . . .
C4 C 0.1192(2) 1.1135(3) 0.6164(3) 0.0385(12) Uani 1 1 d . . . . .
C5 C 0.0100(2) 0.7765(4) 0.5504(3) 0.0415(13) Uani 1 1 d . . . . .
C6 C 0.0093(2) 0.7857(4) 0.4873(3) 0.0400(13) Uani 1 1 d . . . . .
C7 C 0.1893(2) 1.1230(3) 0.8354(3) 0.0403(13) Uani 1 1 d . . . . .
C8 C 0.2148(2) 1.0575(4) 0.8372(3) 0.0476(15) Uani 1 1 d . . . . .
H8 H 0.2060 1.0347 0.7904 0.057 Uiso 1 1 calc R U . . .
C9 C 0.2532(2) 1.0254(4) 0.9076(3) 0.0451(14) Uani 1 1 d . . . . .
H9 H 0.2696 0.9789 0.9077 0.054 Uiso 1 1 calc R U . . .
C10 C 0.2434(3) 1.1188(4) 0.9731(4) 0.0527(17) Uani 1 1 d . . . . .
H10 H 0.2535 1.1409 1.0209 0.063 Uiso 1 1 calc R U . . .
C11 C 0.2034(3) 1.1537(4) 0.9050(4) 0.0543(17) Uani 1 1 d . . . . .
H11 H 0.1858 1.1980 0.9061 0.065 Uiso 1 1 calc R U . . .
C12 C 0.1976(2) 1.1421(3) 0.6030(3) 0.0353(12) Uani 1 1 d . . . . .
C13 C 0.2198(3) 1.1787(4) 0.5722(4) 0.0535(17) Uani 1 1 d . . . . .
H13 H 0.2091 1.2298 0.5513 0.064 Uiso 1 1 calc R U . . .
C14 C 0.2579(3) 1.1409(4) 0.5718(5) 0.0573(18) Uani 1 1 d . . . . .
H14 H 0.2732 1.1672 0.5505 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2535(2) 1.0351(3) 0.6310(4) 0.0424(13) Uani 1 1 d . . . . .
H15 H 0.2652 0.9843 0.6522 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2156(2) 1.0688(4) 0.6346(4) 0.0455(14) Uani 1 1 d . . . . .
H16 H 0.2021 1.0422 0.6584 0.055 Uiso 1 1 calc R U . . .
C17 C 0.0264(3) 0.6553(4) 0.6467(4) 0.0557(18) Uani 1 1 d . . . . .
C18 C 0.0208(5) 0.5749(7) 0.6516(6) 0.037(3) Uani 0.456(7) 1 d . . P A 1
H18 H -0.0076 0.5474 0.6085 0.045 Uiso 0.456(7) 1 calc R U P A 1
C19 C 0.0572(5) 0.5360(7) 0.7205(7) 0.041(3) Uani 0.456(7) 1 d . . P A 1
H19 H 0.0527 0.4818 0.7239 0.049 Uiso 0.456(7) 1 calc R U P A 1
C20 C 0.0777(7) 0.6826(11) 0.7027(10) 0.066(2) Uani 0.456(7) 1 d . . P A 1
H20 H 0.0888 0.7306 0.6946 0.079 Uiso 0.456(7) 1 calc R U P A 1
C21 C 0.1113(7) 0.6408(11) 0.7682(10) 0.066(2) Uani 0.456(7) 1 d . . P A 1
H21 H 0.1453 0.6609 0.8056 0.079 Uiso 0.456(7) 1 calc R U P A 1
C18B C 0.0497(5) 0.6001(8) 0.7674(7) 0.053(3) Uani 0.544(7) 1 d . . P A 2
H18B H 0.0439 0.5910 0.8057 0.064 Uiso 0.544(7) 1 calc R U P A 2
C19B C 0.0119(5) 0.6397(8) 0.7010(7) 0.054(3) Uani 0.544(7) 1 d . . P A 2
H19B H -0.0204 0.6557 0.6905 0.064 Uiso 0.544(7) 1 calc R U P A 2
C20B C 0.0717(6) 0.6393(9) 0.6673(9) 0.066(2) Uani 0.544(7) 1 d . . P A 2
H20B H 0.0828 0.6567 0.6369 0.079 Uiso 0.544(7) 1 calc R U P A 2
C21B C 0.1055(6) 0.5964(9) 0.7343(8) 0.066(2) Uani 0.544(7) 1 d . . P A 2
H21B H 0.1386 0.5845 0.7454 0.079 Uiso 0.544(7) 1 calc R U P A 2
C22 C 0.0267(2) 0.6688(4) 0.4152(4) 0.0457(13) Uani 1 1 d . U . . .
C23 C 0.0806(8) 0.6794(10) 0.4748(13) 0.050(3) Uani 0.506(11) 1 d . U P B 1
H23 H 0.0925 0.7177 0.5140 0.060 Uiso 0.506(11) 1 calc R U P B 1
C24 C 0.1142(7) 0.6329(9) 0.4735(11) 0.050(2) Uani 0.506(11) 1 d . U P B 1
H24 H 0.1505 0.6393 0.5131 0.060 Uiso 0.506(11) 1 calc R U P B 1
C25 C 0.0499(5) 0.5567(8) 0.3764(8) 0.046(2) Uani 0.506(11) 1 d . U P B 1
H25 H 0.0395 0.5089 0.3485 0.055 Uiso 0.506(11) 1 calc R U P B 1
C26 C 0.0115(5) 0.6021(8) 0.3707(7) 0.043(2) Uani 0.506(11) 1 d . U P B 1
H26 H -0.0243 0.5875 0.3372 0.052 Uiso 0.506(11) 1 calc R U P B 1
C25B C 0.0509(5) 0.5956(8) 0.3443(8) 0.049(3) Uani 0.494(11) 1 d . U P B 2
H25B H 0.0440 0.5762 0.2974 0.058 Uiso 0.494(11) 1 calc R U P B 2
C26B C 0.0152(5) 0.6427(8) 0.3415(8) 0.046(3) Uani 0.494(11) 1 d . U P B 2
H26B H -0.0160 0.6579 0.2935 0.056 Uiso 0.494(11) 1 calc R U P B 2
N1 N 0.26870(18) 1.0553(3) 0.9750(3) 0.0383(10) Uani 1 1 d . . . . .
N2 N 0.27462(18) 1.0686(3) 0.5998(3) 0.0381(10) Uani 1 1 d . . . . .
N3 N 0.0988(2) 0.5748(3) 0.4168(3) 0.0489(12) Uani 1 1 d . U . . .
N4 N 0.0979(2) 0.5717(3) 0.7815(3) 0.0542(14) Uani 1 1 d . . . . .
S1 S 0.08551(7) 1.02260(11) 0.67890(9) 0.0509(4) Uani 1 1 d . . . . .
S2 S 0.08475(6) 1.04474(10) 0.54125(8) 0.0463(4) Uani 1 1 d . . . . .
S3 S 0.03655(8) 0.85130(12) 0.61851(10) 0.0595(5) Uani 1 1 d . . . . .
S4 S 0.03524(7) 0.87251(10) 0.48026(9) 0.0498(4) Uani 1 1 d . . . . .
S5 S 0.14099(7) 1.17348(9) 0.75065(8) 0.0490(4) Uani 1 1 d . . . . .
S6 S 0.14757(6) 1.19136(9) 0.60128(10) 0.0458(4) Uani 1 1 d . . . . .
S7 S -0.02358(7) 0.70281(11) 0.56064(10) 0.0598(5) Uani 1 1 d . . . . .
S8 S -0.02364(6) 0.72509(10) 0.40583(9) 0.0498(4) Uani 1 1 d . . . . .
Cd1 Cd 0.33929(2) 0.99792(2) 1.09525(2) 0.03401(12) Uani 1 1 d . . . . .
I1 I 0.35591(2) 0.87348(2) 1.02417(3) 0.05286(14) Uani 1 1 d . . . . .
I2 I 0.35062(2) 1.12757(3) 1.18934(3) 0.05840(15) Uani 1 1 d . . . . .
C27 C 0.2296(4) 0.8072(3) 0.6904(3) 0.103(3) Uani 1 1 d D U . . .
H27 H 0.2677 0.8109 0.7135 0.124 Uiso 0.363(7) 1 calc R U P C 1
H27A H 0.2612 0.8043 0.6904 0.124 Uiso 0.637(7) 1 calc R U P C 2
Cl1B Cl 0.1895(5) 0.8303(8) 0.5884(5) 0.140(2) Uani 0.363(7) 1 d D U P C 1
Cl2B Cl 0.2122(5) 0.8707(6) 0.7357(8) 0.1372(18) Uani 0.363(7) 1 d D U P C 1
Cl3 Cl 0.21089(10) 0.71082(15) 0.69034(16) 0.0954(8) Uani 1 1 d D U . . .
Cl4 Cl 0.1510(6) 0.8163(9) 0.8396(9) 0.134(4) Uani 0.416(8) 1 d D U P D 1
C28 C 0.1216(4) 0.8584(7) 0.8764(9) 0.119(4) Uani 0.584(8) 1 d D U P D 2
H28 H 0.1342 0.8225 0.9212 0.143 Uiso 0.584(8) 1 calc R U P D 2
Cl5 Cl 0.0555(3) 0.8328(4) 0.8031(3) 0.124(2) Uani 0.584(8) 1 d D U P D 2
C28B C 0.1103(8) 0.8909(8) 0.8339(12) 0.127(5) Uani 0.416(8) 1 d D U P D 1
H28B H 0.0846 0.9145 0.7817 0.153 Uiso 0.416(8) 1 calc R U P D 1
Cl5B Cl 0.0843(3) 0.8334(5) 0.8724(4) 0.109(3) Uani 0.416(8) 1 d D U P D 1
Cl6 Cl 0.1445(6) 0.9557(8) 0.9127(13) 0.130(4) Uani 0.416(8) 1 d D U P D 1
C29 C 0.1405(7) 0.4959(9) 0.6361(9) 0.135(3) Uani 1 1 d . . . . .
C30 C 0.0962(6) 0.4555(9) 0.5954(8) 0.135(3) Uani 1 1 d . . . . .
H30A H 0.0669 0.4910 0.5620 0.203 Uiso 1 1 calc R U . . .
H30B H 0.0909 0.4288 0.6309 0.203 Uiso 1 1 calc R U . . .
H30C H 0.0981 0.4169 0.5633 0.203 Uiso 1 1 calc R U . . .
N5 N 0.1744(5) 0.5403(8) 0.6654(7) 0.135(3) Uani 1 1 d . . . . .
C31 C 0.0079(6) 1.1315(6) 0.7340(9) 0.115(5) Uani 0.5 1 d D U P E -1
H31 H 0.0229 1.1265 0.7040 0.137 Uiso 0.5 1 calc R U P E -1
Cl7 Cl 0.0125(6) 1.0408(4) 0.7739(7) 0.150(4) Uani 0.5 1 d D U P E -1
Cl8 Cl -0.0568(5) 1.1603(7) 0.6699(7) 0.134(3) Uani 0.5 1 d D U P E -1
Cl4A Cl 0.1641(4) 0.8463(6) 0.8487(6) 0.111(2) Uani 0.584(8) 1 d D U P D 2
Cl6A Cl 0.1297(5) 0.9540(7) 0.9116(9) 0.163(4) Uani 0.584(8) 1 d D U P D 2
Cl8A Cl 0.0456(6) 1.1984(7) 0.8075(8) 0.150(4) Uani 0.5 1 d D U P E -1
Cl2C Cl 0.2503(3) 0.8501(4) 0.7813(4) 0.1372(18) Uani 0.637(7) 1 d D U P C 2
Cl1C Cl 0.1812(3) 0.8566(4) 0.6059(4) 0.140(2) Uani 0.637(7) 1 d D U P C 2
C23A C 0.0745(8) 0.6569(10) 0.4779(13) 0.050(3) Uani 0.494(11) 1 d . U P B 2
H23A H 0.0861 0.6820 0.5252 0.060 Uiso 0.494(11) 1 calc R U P B 2
C24A C 0.1082(7) 0.6070(9) 0.4747(12) 0.050(2) Uani 0.494(11) 1 d . U P B 2
H24A H 0.1415 0.5973 0.5220 0.060 Uiso 0.494(11) 1 calc R U P B 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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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 122.9(5) . .
C2 C1 S1 122.9(5) . .
S2 C1 S1 114.1(4) . .
C1 C2 S3 122.2(5) . .
C1 C2 S4 123.2(5) . .
S3 C2 S4 114.5(4) . .
C4 C3 S5 123.6(5) . .
C4 C3 S1 117.8(5) . .
S5 C3 S1 117.9(3) . .
C3 C4 S6 125.9(5) . .
C3 C4 S2 117.0(5) . .
S6 C4 S2 117.0(3) . .
C6 C5 S3 117.8(5) . .
C6 C5 S7 124.0(5) . .
S3 C5 S7 117.3(4) . .
C5 C6 S8 125.2(5) . .
C5 C6 S4 117.1(5) . .
S8 C6 S4 117.1(3) . .
C8 C7 C11 118.1(5) . .
C8 C7 S5 124.9(5) . .
C11 C7 S5 117.0(5) . .
C7 C8 C9 119.2(5) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
N1 C9 C8 123.8(6) . .
N1 C9 H9 118.1 . .
C8 C9 H9 118.1 . .
N1 C10 C11 123.1(6) . .
N1 C10 H10 118.5 . .
C11 C10 H10 118.5 . .
C7 C11 C10 118.9(6) . .
C7 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C13 C12 C16 118.2(5) . .
C13 C12 S6 118.5(4) . .
C16 C12 S6 123.3(5) . .
C12 C13 C14 119.3(6) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
N2 C14 C13 123.3(6) . .
N2 C14 H14 118.3 . .
C13 C14 H14 118.3 . .
N2 C15 C16 124.3(5) . .
N2 C15 H15 117.9 . .
C16 C15 H15 117.9 . .
C15 C16 C12 118.5(6) . .
C15 C16 H16 120.8 . .
C12 C16 H16 120.8 . .
C18 C17 C20 113.3(10) . .
C20B C17 C19B 119.7(10) . .
C20B C17 S7 127.1(9) . .
C18 C17 S7 117.1(6) . .
C20 C17 S7 127.3(8) . .
C19B C17 S7 113.0(7) . .
C19 C18 C17 119.2(10) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
N4 C19 C18 122.5(11) . .
N4 C19 H19 118.7 . .
C18 C19 H19 118.7 . .
C21 C20 C17 120.6(17) . .
C21 C20 H20 119.7 . .
C17 C20 H20 119.7 . .
N4 C21 C20 121.9(17) . .
N4 C21 H21 119.0 . .
C20 C21 H21 119.0 . .
C19B C18B N4 123.1(11) . .
C19B C18B H18B 118.5 . .
N4 C18B H18B 118.5 . .
C18B C19B C17 114.1(11) . .
C18B C19B H19B 123.0 . .
C17 C19B H19B 123.0 . .
C17 C20B C21B 120.2(15) . .
C17 C20B H20B 119.9 . .
C21B C20B H20B 119.9 . .
N4 C21B C20B 128.1(15) . .
N4 C21B H21B 115.9 . .
C20B C21B H21B 115.9 . .
C26 C22 C23 118.1(11) . .
C23A C22 C26B 117.1(14) . .
C23A C22 S8 128.1(12) . .
C26 C22 S8 116.6(6) . .
C23 C22 S8 124.0(10) . .
C26B C22 S8 114.1(6) . .
C24 C23 C22 117.1(16) . .
C24 C23 H23 121.5 . .
C22 C23 H23 121.5 . .
C23 C24 N3 124.0(14) . .
C23 C24 H24 118.0 . .
N3 C24 H24 118.0 . .
N3 C25 C26 124.6(11) . .
N3 C25 H25 117.7 . .
C26 C25 H25 117.7 . .
C22 C26 C25 118.2(10) . .
C22 C26 H26 120.9 . .
C25 C26 H26 120.9 . .
C26B C25B N3 121.1(12) . .
C26B C25B H25B 119.5 . .
N3 C25B H25B 119.5 . .
C25B C26B C22 117.4(11) . .
C25B C26B H26B 121.3 . .
C22 C26B H26B 121.3 . .
C9 N1 C10 116.9(5) . .
C9 N1 Cd1 121.3(4) . .
C10 N1 Cd1 121.9(4) . .
C15 N2 C14 116.4(5) . .
C15 N2 Cd1 120.7(4) . 6_775
C14 N2 Cd1 122.9(4) . 6_775
C25 N3 C24 114.5(11) . .
C24A N3 C25B 117.0(11) . .
C24A N3 Cd1 127.3(10) . 4_346
C25 N3 Cd1 120.6(7) . 4_346
C24 N3 Cd1 124.4(9) . 4_346
C25B N3 Cd1 114.5(6) . 4_346
C19 N4 C21 116.4(10) . .
C21B N4 C18B 113.5(9) . .
C21B N4 Cd1 127.5(8) . 7_567
C19 N4 Cd1 121.9(6) . 7_567
C21 N4 Cd1 119.6(8) . 7_567
C18B N4 Cd1 118.0(6) . 7_567
C3 S1 C1 94.7(3) . .
C1 S2 C4 94.8(3) . .
C5 S3 C2 95.3(3) . .
C6 S4 C2 95.3(3) . .
C3 S5 C7 103.0(3) . .
C4 S6 C12 100.5(3) . .
C5 S7 C17 103.0(3) . .
C6 S8 C22 104.0(3) . .
N2 Cd1 N1 87.68(17) 6_776 .
N2 Cd1 N4 84.13(18) 6_776 7_567
N1 Cd1 N4 171.79(19) . 7_567
N2 Cd1 N3 175.45(17) 6_776 4_356
N1 Cd1 N3 88.06(17) . 4_356
N4 Cd1 N3 100.15(19) 7_567 4_356
N2 Cd1 I1 95.49(11) 6_776 .
N1 Cd1 I1 94.89(12) . .
N4 Cd1 I1 85.39(14) 7_567 .
N3 Cd1 I1 86.46(14) 4_356 .
N2 Cd1 I2 95.62(11) 6_776 .
N1 Cd1 I2 94.83(11) . .
N4 Cd1 I2 86.51(14) 7_567 .
N3 Cd1 I2 83.16(14) 4_356 .
I1 Cd1 I2 165.51(2) . .
Cl2B C27 Cl3 111.7(7) . .
Cl1C C27 Cl3 111.4(5) . .
Cl1C C27 Cl2C 117.0(6) . .
Cl3 C27 Cl2C 107.1(4) . .
Cl2B C27 Cl1B 107.6(8) . .
Cl3 C27 Cl1B 102.1(6) . .
Cl2B C27 H27 111.7 . .
Cl3 C27 H27 111.7 . .
Cl1B C27 H27 111.7 . .
Cl1C C27 H27A 107.0 . .
Cl3 C27 H27A 107.0 . .
Cl2C C27 H27A 107.0 . .
Cl6A C28 Cl4A 107.7(9) . .
Cl6A C28 Cl5 114.0(8) . .
Cl4A C28 Cl5 114.1(8) . .
Cl6A C28 H28 106.9 . .
Cl4A C28 H28 106.9 . .
Cl5 C28 H28 106.9 . .
Cl6 C28B Cl5B 95.7(9) . .
Cl6 C28B Cl4 112.3(14) . .
Cl5B C28B Cl4 94.8(11) . .
Cl6 C28B H28B 116.7 . .
Cl5B C28B H28B 116.7 . .
Cl4 C28B H28B 116.7 . .
N5 C29 C30 170(2) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Cl8A C31 Cl8 113.0(10) . .
Cl8A C31 Cl7 109.6(10) . .
Cl8 C31 Cl7 111.1(12) . .
Cl8A C31 H31 107.6 . .
Cl8 C31 H31 107.6 . .
Cl7 C31 H31 107.6 . .
C22 C23A C24A 119.7(18) . .
C22 C23A H23A 120.1 . .
C24A C23A H23A 120.1 . .
N3 C24A C23A 126.1(16) . .
N3 C24A H24A 117.0 . .
C23A C24A H24A 117.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.325(9) .
C1 S2 1.751(6) .
C1 S1 1.762(6) .
C2 S3 1.754(6) .
C2 S4 1.754(6) .
C3 C4 1.336(8) .
C3 S5 1.746(6) .
C3 S1 1.748(6) .
C4 S6 1.744(6) .
C4 S2 1.758(6) .
C5 C6 1.341(8) .
C5 S3 1.740(6) .
C5 S7 1.747(6) .
C6 S8 1.748(6) .
C6 S4 1.750(6) .
C7 C8 1.371(8) .
C7 C11 1.378(8) .
C7 S5 1.761(6) .
C8 C9 1.374(8) .
C8 H8 0.9500 .
C9 N1 1.321(7) .
C9 H9 0.9500 .
C10 N1 1.338(8) .
C10 C11 1.382(9) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.367(9) .
C12 C16 1.382(8) .
C12 S6 1.777(6) .
C13 C14 1.373(10) .
C13 H13 0.9500 .
C14 N2 1.342(8) .
C14 H14 0.9500 .
C15 N2 1.321(8) .
C15 C16 1.375(9) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C20B 1.257(17) .
C17 C18 1.402(14) .
C17 C20 1.41(2) .
C17 C19B 1.500(15) .
C17 S7 1.766(6) .
C18 C19 1.393(17) .
C18 H18 0.9500 .
C19 N4 1.324(14) .
C19 H19 0.9500 .
C20 C21 1.36(2) .
C20 H20 0.9500 .
C21 N4 1.34(2) .
C21 H21 0.9500 .
C18B C19B 1.380(16) .
C18B N4 1.455(14) .
C18B H18B 0.9500 .
C19B H19B 0.9500 .
C20B C21B 1.390(18) .
C20B H20B 0.9500 .
C21B N4 1.240(17) .
C21B H21B 0.9500 .
C22 C23A 1.32(2) .
C22 C26 1.380(14) .
C22 C23 1.42(2) .
C22 C26B 1.459(15) .
C22 S8 1.772(6) .
C23 C24 1.34(3) .
C23 H23 0.9500 .
C24 N3 1.414(19) .
C24 H24 0.9500 .
C25 N3 1.289(13) .
C25 C26 1.388(17) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C25B C26B 1.363(19) .
C25B N3 1.434(14) .
C25B H25B 0.9500 .
C26B H26B 0.9500 .
N1 Cd1 2.406(4) .
N2 Cd1 2.396(5) 6_775
N3 C24A 1.22(2) .
N3 Cd1 2.499(5) 4_346
N4 Cd1 2.477(5) 7_567
Cd1 N2 2.396(5) 6_776
Cd1 N4 2.477(5) 7_567
Cd1 N3 2.499(5) 4_356
Cd1 I1 2.8419(6) .
Cd1 I2 2.8740(6) .
C27 Cl2B 1.751(8) .
C27 Cl1C 1.751(7) .
C27 Cl3 1.756(7) .
C27 Cl2C 1.800(7) .
C27 Cl1B 1.803(8) .
C27 H27 1.0000 .
C27 H27A 1.0000 .
Cl4 C28B 1.768(10) .
C28 Cl6A 1.758(9) .
C28 Cl4A 1.772(9) .
C28 Cl5 1.778(9) .
C28 H28 1.0000 .
C28B Cl6 1.758(10) .
C28B Cl5B 1.766(10) .
C28B H28B 1.0000 .
C29 N5 1.154(16) .
C29 C30 1.329(17) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 Cl8A 1.730(10) .
C31 Cl8 1.734(10) .
C31 Cl7 1.739(10) .
C31 H31 1.0000 .
C23A C24A 1.40(3) .
C23A H23A 0.9500 .
C24A H24A 0.9500 .
