#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:05:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180489 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/58/7215875.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_7215875
loop_
_publ_author_name
'Kumar, Vinod'
'Singh, Vikram'
'Gupta, Ajit N.'
'Manar, Krishna K.'
'Drew, Michael. G. B.'
'Singh, Nanhai'
_publ_section_title
;
 Influence of ligand environments on the structures and luminescence
 properties of homoleptic cadmium(ii) pyridyl functionalized
 dithiocarbamates
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              6765
_journal_paper_doi               10.1039/c4ce00510d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C84 H84 Cd3 N6 O6 S12'
_chemical_formula_weight         1995.49
_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                111.871(9)
_cell_angle_beta                 101.167(7)
_cell_angle_gamma                97.391(8)
_cell_formula_units_Z            1
_cell_length_a                   12.2619(10)
_cell_length_b                   14.0531(16)
_cell_length_c                   14.1351(12)
_cell_measurement_reflns_used    16561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.23
_cell_volume                     2163.0(4)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16561
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         9453
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1033P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                5450
_reflns_number_total             9453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00510d2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7215870--7215875.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215875
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 0.0000 0.5000 0.5000 0.05162(19) Uani 1 2 d S . .
Cd2 Cd -0.00202(4) 0.73685(4) 0.74696(3) 0.04988(17) Uani 1 1 d . . .
S11 S -0.00783(12) 0.53177(12) 0.71421(11) 0.0432(3) Uani 1 1 d . . .
S13 S 0.18694(14) 0.71492(13) 0.83799(13) 0.0594(4) Uani 1 1 d . . .
S41 S -0.20206(14) 0.75578(13) 0.76122(13) 0.0584(4) Uani 1 1 d . . .
S43 S -0.00744(15) 0.93826(13) 0.83309(13) 0.0596(4) Uani 1 1 d . . .
S71 S -0.20364(12) 0.53108(11) 0.45750(12) 0.0454(3) Uani 1 1 d . . .
S73 S 0.00395(11) 0.70464(10) 0.55228(10) 0.0374(3) Uani 1 1 d . . .
C12 C 0.1306(5) 0.5837(5) 0.7939(4) 0.0432(13) Uani 1 1 d . A .
C21 C 0.1476(6) 0.4082(5) 0.7860(5) 0.0569(16) Uani 1 1 d . A .
H21A H 0.2023 0.3720 0.7546 0.068 Uiso 1 1 calc R . .
H21B H 0.0769 0.3868 0.7313 0.068 Uiso 1 1 calc R . .
C22 C 0.1273(8) 0.3756(6) 0.8701(6) 0.080(2) Uani 1 1 d . . .
O23 O 0.1918(7) 0.3291(7) 0.9141(6) 0.109(4) Uani 0.37(4) 1 d P A 1
C23 C 0.1918(7) 0.3291(7) 0.9141(6) 0.109(4) Uani 0.63(4) 1 d P A 2
H23 H 0.2554 0.3060 0.8954 0.130 Uiso 0.63(4) 1 calc PR A 2
C24 C 0.1472(13) 0.3206(9) 0.9952(8) 0.133(5) Uani 1 1 d . . .
H24 H 0.1750 0.2888 1.0391 0.160 Uiso 1 1 calc R A 2
C25 C 0.0638(15) 0.3629(13) 0.9985(11) 0.176(7) Uani 1 1 d . A .
H25 H 0.0160 0.3642 1.0425 0.211 Uiso 1 1 calc R B 2
O26 O 0.0539(11) 0.4088(9) 0.9237(9) 0.191(6) Uani 0.63(4) 1 d P A 1
C26 C 0.0539(11) 0.4088(9) 0.9237(9) 0.191(6) Uani 0.37(4) 1 d P A 2
H26 H 0.0059 0.4527 0.9149 0.229 Uiso 0.37(4) 1 calc PR A 2
C31 C 0.3040(5) 0.5636(5) 0.9017(4) 0.0589(17) Uani 1 1 d . A .
H31A H 0.3038 0.5365 0.9556 0.071 Uiso 1 1 calc R . .
H31B H 0.3164 0.6395 0.9361 0.071 Uiso 1 1 calc R . .
C32 C 0.4022(5) 0.5359(5) 0.8540(5) 0.0560(16) Uani 1 1 d . . .
C33 C 0.4525(6) 0.4561(6) 0.8634(5) 0.0691(19) Uani 1 1 d . . .
H33 H 0.4246 0.4174 0.8979 0.083 Uiso 1 1 calc R . .
C34 C 0.5448(6) 0.4332(6) 0.8214(6) 0.072(2) Uani 1 1 d . . .
H34 H 0.5768 0.3784 0.8268 0.086 Uiso 1 1 calc R . .
C35 C 0.5889(6) 0.4913(6) 0.7720(6) 0.073(2) Uani 1 1 d . . .
C36 C 0.5381(6) 0.5685(6) 0.7624(7) 0.079(2) Uani 1 1 d . . .
H36 H 0.5666 0.6075 0.7284 0.095 Uiso 1 1 calc R . .
C37 C 0.4451(6) 0.5912(5) 0.8015(6) 0.0673(19) Uani 1 1 d . . .
H37 H 0.4114 0.6439 0.7925 0.081 Uiso 1 1 calc R . .
C38 C 0.6887(6) 0.4663(7) 0.7251(8) 0.102(3) Uani 1 1 d . . .
H38A H 0.7579 0.5135 0.7735 0.153 Uiso 1 1 calc R . .
H38B H 0.6772 0.4742 0.6596 0.153 Uiso 1 1 calc R . .
H38C H 0.6939 0.3952 0.7126 0.153 Uiso 1 1 calc R . .
C42 C -0.1479(6) 0.8887(5) 0.8159(4) 0.0531(15) Uani 1 1 d . . .
C51 C -0.1785(7) 1.0678(6) 0.8974(6) 0.088(2) Uani 1 1 d . . .
H51A H -0.2136 1.0950 0.9550 0.105 Uiso 1 1 calc R C 1
H51B H -0.0968 1.0839 0.9278 0.105 Uiso 1 1 calc R C 1
C52A C -0.2010(13) 1.1195(13) 0.8313(12) 0.085(2) Uiso 0.549(12) 1 d PG D 1
O53A O -0.2513(14) 1.0742(11) 0.7206(12) 0.214(9) Uiso 0.549(12) 1 d PG D 1
C54A C -0.2526(16) 1.1570(16) 0.6861(11) 0.137(8) Uiso 0.549(12) 1 d PG D 1
H54A H -0.2809 1.1493 0.6171 0.164 Uiso 0.549(12) 1 calc PR D 1
C55A C -0.2032(17) 1.2534(12) 0.7754(16) 0.224(15) Uiso 0.549(12) 1 d PG D 1
H55A H -0.1934 1.3200 0.7752 0.269 Uiso 0.549(12) 1 calc PR D 1
C56A C -0.1713(15) 1.2303(12) 0.8652(11) 0.166(10) Uiso 0.549(12) 1 d PG D 1
H56A H -0.1369 1.2791 0.9341 0.199 Uiso 0.549(12) 1 calc PR D 1
C52B C -0.2070(15) 1.1119(13) 0.8162(12) 0.085(2) Uiso 0.451(12) 1 d PG D 2
C53B C -0.3028(13) 1.1561(14) 0.7989(13) 0.126(9) Uiso 0.451(12) 1 d PG D 2
H53B H -0.3589 1.1622 0.8353 0.151 Uiso 0.451(12) 1 calc PR D 2
C54B C -0.2979(13) 1.1895(13) 0.7163(13) 0.102(7) Uiso 0.451(12) 1 d PG D 2
H54B H -0.3502 1.2213 0.6891 0.123 Uiso 0.451(12) 1 calc PR D 2
C55B C -0.1990(15) 1.1660(15) 0.6825(13) 0.165(13) Uiso 0.451(12) 1 d PG D 2
H55B H -0.1753 1.1796 0.6293 0.198 Uiso 0.451(12) 1 calc PR D 2
O56B O -0.1429(12) 1.1180(14) 0.7443(15) 0.178(9) Uiso 0.451(12) 1 d PG D 2
C61 C -0.3403(6) 0.9157(6) 0.8318(5) 0.079(2) Uani 1 1 d . . .
H61A H -0.3678 0.8494 0.7703 0.095 Uiso 1 1 calc R D .
H61B H -0.3817 0.9658 0.8185 0.095 Uiso 1 1 calc R . .
C62 C -0.3650(6) 0.9008(6) 0.9251(5) 0.0684(19) Uani 1 1 d . D .
C63 C -0.2839(8) 0.9132(10) 1.0100(7) 0.126(4) Uani 1 1 d . . .
H63 H -0.2081 0.9309 1.0104 0.151 Uiso 1 1 calc R D .
C64 C -0.3073(9) 0.9010(10) 1.0949(8) 0.133(4) Uani 1 1 d . D .
H64 H -0.2477 0.9134 1.1529 0.160 Uiso 1 1 calc R . .
C65 C -0.4141(9) 0.8717(7) 1.0972(8) 0.093(3) Uani 1 1 d . . .
C66 C -0.4983(8) 0.8609(7) 1.0145(9) 0.096(3) Uani 1 1 d . D .
H66 H -0.5738 0.8431 1.0152 0.116 Uiso 1 1 calc R . .
C67 C -0.4751(7) 0.8756(6) 0.9306(7) 0.083(2) Uani 1 1 d . . .
H67 H -0.5351 0.8684 0.8751 0.099 Uiso 1 1 calc R D .
C68 C -0.4421(11) 0.8552(10) 1.1931(10) 0.163(5) Uani 1 1 d . D .
H68A H -0.4700 0.7816 1.1735 0.244 Uiso 0.50 1 calc PR . .
H68B H -0.4992 0.8929 1.2146 0.244 Uiso 0.50 1 calc PR . .
H68C H -0.3744 0.8809 1.2505 0.244 Uiso 0.50 1 calc PR . .
H68D H -0.4257 0.9220 1.2522 0.244 Uiso 0.50 1 calc PR . .
H68E H -0.3965 0.8107 1.2111 0.244 Uiso 0.50 1 calc PR . .
H68F H -0.5213 0.8227 1.1752 0.244 Uiso 0.50 1 calc PR . .
C72 C -0.1442(4) 0.6616(4) 0.4982(3) 0.0345(11) Uani 1 1 d . E .
C81 C -0.1588(5) 0.8433(4) 0.5343(4) 0.0496(14) Uani 1 1 d . E .
H81A H -0.0867 0.8586 0.5856 0.059 Uiso 1 1 calc R . .
H81B H -0.2105 0.8784 0.5717 0.059 Uiso 1 1 calc R . .
C82 C -0.1407(7) 0.8865(5) 0.4557(5) 0.0656(19) Uani 1 1 d . . .
C83 C -0.1771(7) 0.9631(6) 0.4425(6) 0.097(3) Uani 0.62(4) 1 d P E 1
H83 H -0.2239 1.0012 0.4786 0.117 Uiso 0.62(4) 1 calc PR E 1
O83 O -0.1771(7) 0.9631(6) 0.4425(6) 0.097(3) Uani 0.38(4) 1 d P E 2
C84 C -0.1334(10) 0.9794(8) 0.3631(8) 0.105(3) Uani 1 1 d . . .
H84 H -0.1460 1.0307 0.3381 0.126 Uiso 1 1 calc R E 1
C85 C -0.0740(10) 0.9123(9) 0.3314(7) 0.108(3) Uani 1 1 d . E .
H85 H -0.0338 0.9065 0.2807 0.130 Uiso 1 1 calc R F 2
C86 C -0.0803(6) 0.8488(5) 0.3873(5) 0.092(3) Uani 0.38(4) 1 d PU E 2
H86 H -0.0480 0.7907 0.3782 0.111 Uiso 0.38(4) 1 calc PR E 2
O86 O -0.0803(6) 0.8488(5) 0.3873(5) 0.092(3) Uani 0.62(4) 1 d P E 1
C91 C -0.3249(5) 0.6952(5) 0.4206(5) 0.0522(15) Uani 1 1 d . E .
H91A H -0.3432 0.6193 0.3832 0.063 Uiso 1 1 calc R . .
H91B H -0.3313 0.7247 0.3683 0.063 Uiso 1 1 calc R . .
C92 C -0.4113(5) 0.7271(5) 0.4829(4) 0.0509(15) Uani 1 1 d . . .
C93 C -0.4593(6) 0.6621(6) 0.5239(6) 0.0652(18) Uani 1 1 d . . .
H93 H -0.4344 0.6009 0.5184 0.078 Uiso 1 1 calc R . .
C94 C -0.5452(6) 0.6889(7) 0.5736(6) 0.078(2) Uani 1 1 d . . .
H94 H -0.5773 0.6444 0.6006 0.094 Uiso 1 1 calc R . .
C95 C -0.5831(6) 0.7764(8) 0.5838(6) 0.078(2) Uani 1 1 d . . .
C96 C -0.5331(7) 0.8422(7) 0.5453(7) 0.087(2) Uani 1 1 d . . .
H96 H -0.5558 0.9050 0.5546 0.104 Uiso 1 1 calc R . .
C97 C -0.4508(6) 0.8170(6) 0.4937(6) 0.069(2) Uani 1 1 d . . .
H97 H -0.4208 0.8613 0.4654 0.083 Uiso 1 1 calc R . .
C98 C -0.6810(8) 0.8028(9) 0.6361(8) 0.128(4) Uani 1 1 d . . .
H98A H -0.7501 0.7876 0.5825 0.192 Uiso 1 1 calc R . .
H98B H -0.6627 0.8760 0.6827 0.192 Uiso 1 1 calc R . .
H98C H -0.6911 0.7612 0.6756 0.192 Uiso 1 1 calc R . .
N14 N 0.1903(4) 0.5219(4) 0.8240(3) 0.0465(11) Uani 1 1 d . . .
N44 N -0.2191(5) 0.9534(4) 0.8457(4) 0.0652(15) Uani 1 1 d . D .
N74 N -0.2057(4) 0.7293(3) 0.4861(3) 0.0374(10) 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'
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'
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
S71 Cd1 S71 180 . 2_566
S71 Cd1 S73 68.86(4) . .
S71 Cd1 S73 111.14(4) 2_566 .
S71 Cd1 S73 111.14(4) . 2_566
S71 Cd1 S73 68.86(4) 2_566 2_566
S73 Cd1 S73 180 . 2_566
S71 Cd1 S11 91.33(4) . .
S71 Cd1 S11 88.67(4) 2_566 .
S73 Cd1 S11 88.77(4) . .
S73 Cd1 S11 91.23(4) 2_566 .
S71 Cd1 S11 88.67(4) . 2_566
S71 Cd1 S11 91.33(4) 2_566 2_566
S73 Cd1 S11 91.23(4) . 2_566
S73 Cd1 S11 88.77(4) 2_566 2_566
S11 Cd1 S11 180 . 2_566
S13 Cd2 S41 144.79(6) . .
S13 Cd2 S73 107.19(5) . .
S41 Cd2 S73 107.42(5) . .
S13 Cd2 S43 107.78(6) . .
S41 Cd2 S43 69.95(5) . .
S73 Cd2 S43 103.37(5) . .
S13 Cd2 S11 68.54(5) . .
S41 Cd2 S11 102.89(5) . .
S73 Cd2 S11 93.73(4) . .
S43 Cd2 S11 162.74(5) . .
C12 S11 Cd2 82.6(2) . .
C12 S11 Cd1 107.25(16) . .
Cd2 S11 Cd1 85.33(4) . .
C12 S13 Cd2 89.4(2) . .
C42 S41 Cd2 86.3(2) . .
C42 S43 Cd2 82.9(2) . .
C72 S71 Cd1 88.22(18) . .
C72 S73 Cd2 95.43(14) . .
C72 S73 Cd1 84.35(17) . .
Cd2 S73 Cd1 92.17(4) . .
N14 C12 S13 120.7(4) . .
N14 C12 S11 119.9(4) . .
S13 C12 S11 119.4(3) . .
N14 C21 C22 113.2(5) . .
C23 C22 C26 110.7(7) . .
C23 C22 C21 125.5(8) . .
C26 C22 C21 122.6(8) . .
C22 C23 C24 106.7(9) . .
C25 C24 C23 108.4(10) . .
C24 C25 C26 108.5(10) . .
C22 C26 C25 104.7(9) . .
N14 C31 C32 114.1(5) . .
C33 C32 C37 118.2(6) . .
C33 C32 C31 121.1(6) . .
C37 C32 C31 120.6(6) . .
C32 C33 C34 120.5(7) . .
C35 C34 C33 120.6(7) . .
C36 C35 C34 118.3(7) . .
C36 C35 C38 120.7(7) . .
C34 C35 C38 120.9(7) . .
C35 C36 C37 122.1(7) . .
C32 C37 C36 120.2(7) . .
N44 C42 S41 118.4(5) . .
N44 C42 S43 120.8(5) . .
S41 C42 S43 120.8(4) . .
C52A C51 N44 114.6(9) . .
C52A C51 C52B 6.3(12) . .
N44 C51 C52B 108.4(8) . .
C51 C52A C56A 124.1(13) . .
C51 C52A O53A 127.8(13) . .
C56A C52A O53A 108.0 . .
C54A O53A C52A 108.0 . .
C55A C54A O53A 108.0 . .
C54A C55A C56A 108.0 . .
C52A C56A C55A 108.0 . .
O56B C52B C53B 108.0 . .
O56B C52B C51 126.4(12) . .
C53B C52B C51 125.6(12) . .
C54B C53B C52B 108.0 . .
C55B C54B C53B 108.0 . .
O56B C55B C54B 108.0 . .
C55B O56B C52B 108.0 . .
N44 C61 C62 113.1(6) . .
C63 C62 C67 115.1(8) . .
C63 C62 C61 123.5(7) . .
C67 C62 C61 121.3(7) . .
C62 C63 C64 123.1(10) . .
C65 C64 C63 121.2(10) . .
C64 C65 C66 117.5(9) . .
C64 C65 C68 121.8(10) . .
C66 C65 C68 120.6(10) . .
C65 C66 C67 121.2(9) . .
C66 C67 C62 121.7(8) . .
N74 C72 S71 122.1(4) . .
N74 C72 S73 119.6(4) . .
S71 C72 S73 118.3(3) . .
N74 C81 C82 113.0(5) . .
C83 C82 C86 109.2(6) . .
C83 C82 C81 127.7(7) . .
C86 C82 C81 123.0(7) . .
C82 C83 C84 107.5(8) . .
C85 C84 C83 108.5(8) . .
C84 C85 C86 106.9(8) . .
C82 C86 C85 107.7(8) . .
N74 C91 C92 114.0(5) . .
C93 C92 C97 118.0(6) . .
C93 C92 C91 120.3(6) . .
C97 C92 C91 121.5(5) . .
C92 C93 C94 119.4(7) . .
C95 C94 C93 122.3(7) . .
C94 C95 C96 118.1(7) . .
C94 C95 C98 121.3(8) . .
C96 C95 C98 120.6(9) . .
C95 C96 C97 121.1(8) . .
C92 C97 C96 121.0(7) . .
C12 N14 C21 123.0(5) . .
C12 N14 C31 122.6(5) . .
C21 N14 C31 114.4(5) . .
C42 N44 C51 121.8(6) . .
C42 N44 C61 123.3(6) . .
C51 N44 C61 114.9(6) . .
C72 N74 C81 122.2(4) . .
C72 N74 C91 122.4(5) . .
C81 N74 C91 115.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 S71 2.5850(14) .
Cd1 S71 2.5850(14) 2_566
Cd1 S73 2.6807(14) .
Cd1 S73 2.6807(14) 2_566
Cd1 S11 2.9143(13) .
Cd1 S11 2.9143(13) 2_566
Cd2 S13 2.5384(17) .
Cd2 S41 2.5392(16) .
Cd2 S73 2.6345(13) .
Cd2 S43 2.6478(18) .
Cd2 S11 2.7323(15) .
S11 C12 1.736(6) .
S13 C12 1.707(6) .
S41 C42 1.713(6) .
S43 C42 1.708(7) .
S71 C72 1.713(5) .
S73 C72 1.756(5) .
C12 N14 1.338(7) .
C21 N14 1.467(8) .
C21 C22 1.475(8) .
C22 C23 1.297(10) .
C22 C26 1.308(10) .
C23 C24 1.398(12) .
C24 C25 1.247(16) .
C25 C26 1.425(13) .
C31 N14 1.487(7) .
C31 C32 1.515(9) .
C32 C33 1.383(9) .
C32 C37 1.381(9) .
C33 C34 1.396(9) .
C34 C35 1.379(10) .
C35 C36 1.354(10) .
C35 C38 1.521(10) .
C36 C37 1.384(10) .
C42 N44 1.351(8) .
C51 C52A 1.391(14) .
C51 N44 1.464(9) .
C51 C52B 1.502(15) .
C52A C56A 1.4200 .
C52A O53A 1.4200 .
O53A C54A 1.4200 .
C54A C55A 1.4200 .
C55A C56A 1.4200 .
C52B O56B 1.4200 .
C52B C53B 1.4200 .
C53B C54B 1.4200 .
C54B C55B 1.4200 .
C55B O56B 1.4200 .
C61 N44 1.462(9) .
C61 C62 1.490(10) .
C62 C63 1.340(10) .
C62 C67 1.375(10) .
C63 C64 1.351(12) .
C64 C65 1.331(12) .
C65 C66 1.348(12) .
C65 C68 1.550(13) .
C66 C67 1.352(12) .
C72 N74 1.327(6) .
C81 N74 1.469(7) .
C81 C82 1.488(8) .
C82 C83 1.279(9) .
C82 C86 1.326(9) .
C83 C84 1.412(11) .
C84 C85 1.268(13) .
C85 C86 1.399(10) .
C91 N74 1.479(7) .
C91 C92 1.512(8) .
C92 C93 1.381(8) .
C92 C97 1.376(8) .
C93 C94 1.391(10) .
C94 C95 1.339(11) .
C95 C96 1.372(10) .
C95 C98 1.542(10) .
C96 C97 1.364(9) .
