#------------------------------------------------------------------------------
#$Date: 2020-12-02 05:59:05 +0100 (Wed 02 de Dec de 2020) $
#$Revision: 259432 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/01/7060118.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_7060118
loop_
_publ_author_name
'Schwade, Vânia Denise'
'Teixeira, Estefane Isis'
'dos Santos, Fábio Alencar'
'Bortolotto, Tanize'
'Tirloni, Bárbara'
'Abram, Ulrich'
_publ_section_title
;
 Fluorescence studies and photocatalytic application for hydrogen
 production of ZnII and CdII complexes with isophthaloylbis(thioureas)
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19598
_journal_page_last               19611
_journal_paper_doi               10.1039/D0NJ03778H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C76  H72  Cd2  N8  O8  S8, 2 (C2 H6 O S)'
_chemical_formula_sum            'C80 H84 Cd2 N8 O10 S10'
_chemical_formula_weight         1862.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-14 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                94.322(7)
_cell_angle_beta                 94.423(7)
_cell_angle_gamma                102.142(7)
_cell_formula_units_Z            1
_cell_length_a                   8.613(2)
_cell_length_b                   14.572(4)
_cell_length_c                   17.461(5)
_cell_measurement_reflns_used    6580
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.99
_cell_measurement_theta_min      2.24
_cell_volume                     2126.7(10)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Crystal Impact Diamond v3.2k'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 diffractometer'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38160
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        19.468
_diffrn_reflns_theta_max         19.468
_diffrn_reflns_theta_min         2.176
_diffrn_source                   'microfocus X ray tube'
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2016/2) was used to perform the data scaling and semi-
empirical absorption correction based on symmetry-related reflections.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7335
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0479
_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)+(0.0602P)²+1.9985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5388
_reflns_number_total             7335
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03778h2.cif
_cod_data_source_block           compound_4a
_cod_original_cell_volume        2126.6(10)
_cod_database_code               7060118
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_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_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
Cd1 Cd 0.78526(4) 0.54985(2) 0.69935(2) 0.03663(13) Uani 1 1 d . . . . .
S1 S 0.98143(16) 0.69975(9) 0.76241(7) 0.0501(3) Uani 1 1 d . . . . .
S2 S 0.13432(15) 0.58324(9) 0.22715(7) 0.0471(3) Uani 1 1 d . . . . .
S3 S 1.10279(18) 0.48535(12) 0.62932(9) 0.0653(4) Uani 1 1 d . . . . .
S4 S 0.5766(2) 0.66772(13) 0.80952(11) 0.0661(5) Uani 0.853(3) 1 d . . P A 1
S4B S 0.4803(14) 0.6009(8) 0.8302(6) 0.0661(5) Uani 0.147(3) 1 d . . P A 2
O1 O 0.6682(4) 0.6474(2) 0.63051(17) 0.0478(8) Uani 1 1 d . . . . .
O2 O 0.3981(4) 0.5688(2) 0.37008(17) 0.0489(9) Uani 1 1 d . . . . .
O3 O 0.9708(5) 0.5332(3) 0.6053(2) 0.0622(10) Uani 1 1 d . . . . .
O4 O 0.5939(5) 0.5663(3) 0.7908(2) 0.0718(11) Uani 1 1 d . . . . .
N11 N 0.8225(5) 0.7973(2) 0.6658(2) 0.0409(9) Uani 1 1 d . . . . .
N12 N 0.4322(5) 0.6812(3) 0.2819(2) 0.0442(10) Uani 1 1 d . . . . .
N13 N 0.9416(5) 0.8741(3) 0.7793(2) 0.0448(10) Uani 1 1 d . . . . .
N14 N 0.3767(5) 0.6622(3) 0.1529(2) 0.0440(10) Uani 1 1 d . . . . .
C1 C 0.7034(5) 0.7556(3) 0.5367(2) 0.0331(10) Uani 1 1 d . . . . .
C2 C 0.7833(6) 0.8407(3) 0.5147(3) 0.0509(13) Uani 1 1 d . . . . .
H2 H 0.855248 0.882483 0.550198 0.061 Uiso 1 1 calc R U . . .
C3 C 0.7569(7) 0.8640(4) 0.4404(3) 0.0599(15) Uani 1 1 d . . . . .
H3 H 0.812701 0.920853 0.425849 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6480(6) 0.8032(3) 0.3875(3) 0.0518(13) Uani 1 1 d . . . . .
H4 H 0.630182 0.819781 0.337680 0.062 Uiso 1 1 calc R U . . .
C5 C 0.5651(5) 0.7178(3) 0.4080(2) 0.0335(10) Uani 1 1 d . . . . .
C6 C 0.5963(5) 0.6945(3) 0.4833(2) 0.0328(10) Uani 1 1 d . . . . .
H6 H 0.543892 0.636631 0.497550 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7347(5) 0.7283(3) 0.6171(2) 0.0351(10) Uani 1 1 d . . . . .
C12 C 0.4517(5) 0.6494(3) 0.3508(2) 0.0373(10) Uani 1 1 d . . . . .
C13 C 0.9050(6) 0.7926(3) 0.7319(2) 0.0403(11) Uani 1 1 d . . . . .
C14 C 0.3280(6) 0.6427(3) 0.2228(2) 0.0377(10) Uani 1 1 d . . . . .
C15 C 0.8785(5) 0.9536(2) 0.7599(2) 0.0497(13) Uani 1 1 d G . . . .
C16 C 0.9692(4) 1.0255(3) 0.7240(3) 0.083(2) Uani 1 1 d G . . . .
H16 H 1.070842 1.021587 0.711602 0.100 Uiso 1 1 calc R U . . .
C17 C 0.9079(6) 1.1032(3) 0.7065(3) 0.105(3) Uani 1 1 d G . . . .
H17 H 0.968591 1.151280 0.682445 0.126 Uiso 1 1 calc R U . . .
C18 C 0.7560(6) 1.1090(3) 0.7250(3) 0.112(2) Uani 1 1 d G . . . .
H18 H 0.714981 1.161007 0.713316 0.134 Uiso 1 1 calc R U . . .
C19 C 0.6653(5) 1.0371(3) 0.7610(3) 0.112(2) Uani 1 1 d G . . . .
H19 H 0.563620 1.041040 0.773344 0.134 Uiso 1 1 calc R U . . .
C20 C 0.7265(5) 0.9594(3) 0.7784(3) 0.095(2) Uani 1 1 d G . . . .
H20 H 0.665869 0.911345 0.802502 0.114 Uiso 1 1 calc R U . . .
C21 C 1.0595(6) 0.8900(3) 0.8455(3) 0.0432(12) Uani 1 1 d . . . . .
C22 C 1.0146(7) 0.8984(4) 0.9185(3) 0.0628(15) Uani 1 1 d . . . . .
H22 H 0.907201 0.892011 0.925809 0.075 Uiso 1 1 calc R U . . .
C23 C 1.1284(10) 0.9165(5) 0.9822(3) 0.081(2) Uani 1 1 d . . . . .
H23 H 1.097421 0.922926 1.031839 0.097 Uiso 1 1 calc R U . . .
C24 C 1.2840(9) 0.9246(4) 0.9711(4) 0.081(2) Uani 1 1 d . . . . .
H24 H 1.360358 0.935776 1.013317 0.098 Uiso 1 1 calc R U . . .
C25 C 1.3292(8) 0.9168(4) 0.8994(4) 0.0787(19) Uani 1 1 d . . . . .
H25 H 1.436752 0.922616 0.892727 0.094 Uiso 1 1 calc R U . . .
C26 C 1.2189(7) 0.9002(4) 0.8355(3) 0.0607(15) Uani 1 1 d . . . . .
H26 H 1.252024 0.895913 0.786199 0.073 Uiso 1 1 calc R U . . .
C27 C 0.5399(6) 0.7070(3) 0.1451(3) 0.0457(12) Uani 1 1 d . . . . .
C28 C 0.6608(7) 0.6639(4) 0.1668(3) 0.0648(15) Uani 1 1 d . . . . .
H28 H 0.638883 0.606076 0.187357 0.078 Uiso 1 1 calc R U . . .
C29 C 0.8160(8) 0.7078(5) 0.1576(4) 0.087(2) Uani 1 1 d . . . . .
H29 H 0.898967 0.678787 0.171796 0.104 Uiso 1 1 calc R U . . .
C30 C 0.8493(8) 0.7933(5) 0.1279(4) 0.0821(19) Uani 1 1 d . . . . .
H30 H 0.954136 0.822724 0.122510 0.098 Uiso 1 1 calc R U . . .
C31 C 0.7292(8) 0.8342(4) 0.1066(4) 0.0777(19) Uani 1 1 d . . . . .
H31 H 0.751644 0.891951 0.085833 0.093 Uiso 1 1 calc R U . . .
C32 C 0.5738(7) 0.7925(4) 0.1148(3) 0.0649(16) Uani 1 1 d . . . . .
H32 H 0.491830 0.821864 0.099895 0.078 Uiso 1 1 calc R U . . .
C33 C 0.2786(6) 0.6322(4) 0.0806(3) 0.0488(13) Uani 1 1 d . . . . .
C34 C 0.1854(7) 0.6888(4) 0.0514(3) 0.0681(17) Uani 1 1 d . . . . .
H34 H 0.178323 0.744560 0.079138 0.082 Uiso 1 1 calc R U . . .
C35 C 0.1001(9) 0.6607(6) -0.0218(4) 0.101(3) Uani 1 1 d . . . . .
H35 H 0.037869 0.699076 -0.043097 0.121 Uiso 1 1 calc R U . . .
C36 C 0.1077(11) 0.5801(6) -0.0607(4) 0.104(2) Uani 1 1 d . . . . .
H36 H 0.049501 0.562580 -0.108623 0.125 Uiso 1 1 calc R U . . .
C37 C 0.1994(10) 0.5223(6) -0.0319(4) 0.104(2) Uani 1 1 d . . . . .
H37 H 0.203586 0.465819 -0.059434 0.125 Uiso 1 1 calc R U . . .
C38 C 0.2870(8) 0.5501(4) 0.0404(3) 0.0733(17) Uani 1 1 d . . . . .
H38 H 0.351151 0.512198 0.060844 0.088 Uiso 1 1 calc R U . . .
C39 C 1.2602(7) 0.5246(5) 0.5709(4) 0.084(2) Uani 1 1 d . . . . .
H39A H 1.223844 0.505054 0.517611 0.126 Uiso 1 1 calc R U . . .
H39B H 1.349548 0.497715 0.585471 0.126 Uiso 1 1 calc R U . . .
H39C H 1.292042 0.592112 0.578063 0.126 Uiso 1 1 calc R U . . .
C40 C 1.0414(9) 0.3676(5) 0.5862(5) 0.105(3) Uani 1 1 d . . . . .
H40A H 0.940917 0.338869 0.603412 0.157 Uiso 1 1 calc R U . . .
H40B H 1.119912 0.332566 0.600708 0.157 Uiso 1 1 calc R U . . .
H40C H 1.030086 0.367812 0.531058 0.157 Uiso 1 1 calc R U . . .
C41 C 0.5950(11) 0.6883(7) 0.9099(5) 0.130(2) Uani 1 1 d . . . . .
H41A H 0.522543 0.639313 0.930886 0.195 Uiso 1 1 calc R U . A 1
H41B H 0.570324 0.748141 0.924300 0.195 Uiso 1 1 calc R U . A 1
H41C H 0.702371 0.688857 0.929666 0.195 Uiso 1 1 calc R U . A 1
C42 C 0.3805(11) 0.6618(7) 0.7918(5) 0.130(2) Uani 1 1 d . . . . .
H42A H 0.344333 0.631464 0.740970 0.195 Uiso 1 1 calc R U . A 1
H42B H 0.360718 0.724343 0.795319 0.195 Uiso 1 1 calc R U . A 1
H42C H 0.324102 0.626225 0.829098 0.195 Uiso 1 1 calc R U . A 1
O1S O 1.2526(12) 0.9348(6) 0.6472(5) 0.190(4) Uani 0.492(11) 1 d . . P B 1
S1S S 1.244(2) 0.8649(12) 0.5870(10) 0.265(9) Uani 0.492(11) 1 d . . P B 1
C1S C 1.368(4) 0.803(2) 0.636(2) 0.197(10) Uani 0.492(11) 1 d . . P B 1
H1S1 H 1.476085 0.824821 0.624449 0.295 Uiso 0.492(11) 1 calc R U P B 1
H1S2 H 1.334122 0.736743 0.619776 0.295 Uiso 0.492(11) 1 calc R U P B 1
H1S3 H 1.362165 0.813126 0.690542 0.295 Uiso 0.492(11) 1 calc R U P B 1
C2S C 1.273(4) 0.8704(19) 0.501(2) 0.208(11) Uani 0.492(11) 1 d . . P B 1
H2S1 H 1.218033 0.914859 0.479123 0.313 Uiso 0.492(11) 1 calc R U P B 1
H2S2 H 1.233906 0.809397 0.472827 0.313 Uiso 0.492(11) 1 calc R U P B 1
H2S3 H 1.385297 0.890384 0.496217 0.313 Uiso 0.492(11) 1 calc R U P B 1
O2S O 1.2526(12) 0.9348(6) 0.6472(5) 0.190(4) Uani 0.508(11) 1 d . . P B 2
S2S S 1.3574(10) 0.8782(9) 0.6045(5) 0.159(4) Uani 0.508(11) 1 d D . P B 2
C3S C 1.452(3) 0.9212(17) 0.5536(16) 0.208(11) Uani 0.508(11) 1 d D . P B 2
H3S1 H 1.389329 0.921919 0.505826 0.313 Uiso 0.508(11) 1 calc R U P B 2
H3S2 H 1.534435 0.887485 0.544645 0.313 Uiso 0.508(11) 1 calc R U P B 2
H3S3 H 1.499539 0.984753 0.574147 0.313 Uiso 0.508(11) 1 calc R U P B 2
C4S C 1.211(4) 0.775(2) 0.568(2) 0.197(10) Uani 0.508(11) 1 d . . P B 2
H4S1 H 1.117866 0.792683 0.545439 0.295 Uiso 0.508(11) 1 calc R U P B 2
H4S2 H 1.183645 0.736068 0.608660 0.295 Uiso 0.508(11) 1 calc R U P B 2
H4S3 H 1.254256 0.739902 0.528566 0.295 Uiso 0.508(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 0.0015 0.0009 '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 -1.4396 0.7832 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 '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
O1 Cd1 O2 85.23(11) . 2_666 ?
O1 Cd1 O3 93.53(13) . . ?
O2 Cd1 O3 88.94(13) 2_666 . ?
O1 Cd1 O4 85.31(13) . . ?
O2 Cd1 O4 89.97(14) 2_666 . ?
O3 Cd1 O4 178.46(14) . . ?
O1 Cd1 S1 86.48(8) . . ?
O2 Cd1 S1 171.40(8) 2_666 . ?
O3 Cd1 S1 89.26(10) . . ?
O4 Cd1 S1 91.67(11) . . ?
O1 Cd1 S2 169.00(9) . 2_666 ?
O2 Cd1 S2 84.93(8) 2_666 2_666 ?
O3 Cd1 S2 91.19(9) . 2_666 ?
O4 Cd1 S2 89.79(10) . 2_666 ?
S1 Cd1 S2 103.52(4) . 2_666 ?
C13 S1 Cd1 105.37(15) . . ?
C14 S2 Cd1 94.18(15) . 2_666 ?
O3 S3 C40 105.4(3) . . ?
O3 S3 C39 106.3(3) . . ?
C40 S3 C39 98.0(3) . . ?
O4 S4 C42 104.0(4) . . ?
O4 S4 C41 106.7(4) . . ?
C42 S4 C41 99.4(4) . . ?
O4 S4B C42 120.7(8) . . ?
O4 S4B C41 106.0(8) . . ?
C42 S4B C41 99.9(7) . . ?
C11 O1 Cd1 125.1(3) . . ?
C12 O2 Cd1 127.4(3) . 2_666 ?
S3 O3 Cd1 116.2(2) . . ?
S4B O4 Cd1 161.3(5) . . ?
S4 O4 Cd1 114.2(2) . . ?
C13 N11 C11 129.4(4) . . ?
C14 N12 C12 128.2(4) . . ?
C13 N13 C15 120.4(4) . . ?
C13 N13 C21 122.9(4) . . ?
C15 N13 C21 116.3(3) . . ?
C14 N14 C27 120.8(4) . . ?
C14 N14 C33 124.1(4) . . ?
C27 N14 C33 114.7(4) . . ?
C6 C1 C2 119.0(4) . . ?
C6 C1 C11 120.1(4) . . ?
C2 C1 C11 120.9(4) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 C12 121.4(4) . . ?
C6 C5 C12 120.3(4) . . ?
C1 C6 C5 121.4(4) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
O1 C11 N11 128.6(4) . . ?
O1 C11 C1 117.0(4) . . ?
N11 C11 C1 114.3(4) . . ?
O2 C12 N12 128.0(4) . . ?
O2 C12 C5 117.9(3) . . ?
N12 C12 C5 113.8(4) . . ?
N11 C13 N13 114.7(4) . . ?
N11 C13 S1 128.5(3) . . ?
N13 C13 S1 116.6(3) . . ?
N12 C14 N14 114.7(4) . . ?
N12 C14 S2 126.5(3) . . ?
N14 C14 S2 118.3(3) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 N13 120.4(3) . . ?
C20 C15 N13 119.6(3) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C22 C21 C26 119.1(5) . . ?
C22 C21 N13 120.5(5) . . ?
C26 C21 N13 120.4(5) . . ?
C21 C22 C23 120.6(6) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.3(6) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.2(7) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 119.4(6) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C28 C27 C32 120.0(5) . . ?
C28 C27 N14 120.2(5) . . ?
C32 C27 N14 119.9(5) . . ?
C27 C28 C29 119.0(6) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 120.8(6) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.4(6) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 121.2(6) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 119.6(6) . . ?
C31 C32 H32 120.2 . . ?
C27 C32 H32 120.2 . . ?
C38 C33 C34 120.6(5) . . ?
C38 C33 N14 119.4(5) . . ?
C34 C33 N14 119.9(5) . . ?
C33 C34 C35 118.5(6) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C36 C35 C34 120.8(8) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 121.4(7) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C38 118.5(8) . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C33 C38 C37 120.3(7) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
S3 C39 H39A 109.5 . . ?
S3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
S3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
S3 C40 H40A 109.5 . . ?
S3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S4 C41 H41A 109.5 . . ?
S4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S4 C42 H42A 109.5 . . ?
S4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1S S1S C2S 131.7(17) . . ?
O1S S1S C1S 95.6(17) . . ?
C2S S1S C1S 112.9(16) . . ?
S1S C1S H1S1 109.5 . . ?
S1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
S1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
S1S C2S H2S1 109.5 . . ?
S1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
S1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C3S S2S O2S 118.5(14) . . ?
C3S S2S C4S 116.7(17) . . ?
O2S S2S C4S 100.5(11) . . ?
S2S C3S H3S1 109.5 . . ?
S2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
S2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
S2S C4S H4S1 109.5 . . ?
S2S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
S2S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
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 O1 2.271(3) . ?
Cd1 O2 2.278(3) 2_666 ?
Cd1 O3 2.413(3) . ?
Cd1 O4 2.417(4) . ?
Cd1 S1 2.5762(14) . ?
Cd1 S2 2.5867(13) 2_666 ?
S1 C13 1.725(5) . ?
S2 C14 1.721(5) . ?
S3 O3 1.503(4) . ?
S3 C40 1.775(7) . ?
S3 C39 1.784(6) . ?
S4 O4 1.530(4) . ?
S4 C42 1.676(9) . ?
S4 C41 1.745(8) . ?
S4B O4 1.394(11) . ?
S4B C42 1.515(13) . ?
S4B C41 1.878(14) . ?
O1 C11 1.244(5) . ?
O2 C12 1.250(5) . ?
N11 C13 1.322(5) . ?
N11 C11 1.326(5) . ?
N12 C14 1.321(5) . ?
N12 C12 1.332(5) . ?
N13 C13 1.361(6) . ?
N13 C15 1.431(4) . ?
N13 C21 1.449(6) . ?
N14 C14 1.351(5) . ?
N14 C27 1.441(6) . ?
N14 C33 1.447(6) . ?
C1 C6 1.382(6) . ?
C1 C2 1.383(6) . ?
C1 C11 1.508(6) . ?
C2 C3 1.379(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(5) . ?
C5 C12 1.495(6) . ?
C6 H6 0.9300 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.363(7) . ?
C21 C26 1.375(7) . ?
C22 C23 1.395(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.351(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.342(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.368(7) . ?
C27 C32 1.374(7) . ?
C28 C29 1.382(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.340(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.359(8) . ?
C33 C34 1.364(7) . ?
C34 C35 1.412(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.329(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.367(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.406(9) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O1S S1S 1.394(17) . ?
S1S C2S 1.56(3) . ?
S1S C1S 1.76(4) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
O2S S2S 1.541(12) . ?
S2S C3S 1.352(17) . ?
S2S C4S 1.79(4) . ?
C3S H3S1 0.9600 . ?
C3S H3S2 0.9600 . ?
C3S H3S3 0.9600 . ?
C4S H4S1 0.9600 . ?
C4S H4S2 0.9600 . ?
C4S H4S3 0.9600 . ?
