#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/14/4321418.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_4321418
loop_
_publ_author_name
'Lisa M. Berreau'
'Magdalena M. Makowska-Grzyska'
'Atta M. Arif'
_publ_section_title
;
 Amide Alcoholysis in Mononuclear Zinc and Cadmium Complexes Ligated by
 Thioether Sulfur and Nitrogen Donors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4390
_journal_page_last               4391
_journal_paper_doi               10.1021/ic000547e
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C18.5 H35 Cd Cl2 N3 O10.5 S2'
_chemical_formula_weight         714.92
_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             1999-10-01T15:15:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.6753(14)
_cell_angle_beta                 104.3786
_cell_angle_gamma                97.9570(14)
_cell_formula_units_Z            2
_cell_length_a                   8.9286(2)
_cell_length_b                   12.9441(3)
_cell_length_c                   13.1357(3)
_cell_measurement_temperature    200(1)
_cell_volume                     1453.21(6)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT"'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12119
_diffrn_reflns_theta_full        32.58
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         3.88
_diffrn_standards_decay_%        '< 2.0%'
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat prism'
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         9818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                7991
_reflns_number_total             9818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000547e_2.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C18.50 H35 Cd Cl2 N3 O10.50 S2'
_cod_database_code               4321418
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
Cd Cd 0.59032(2) 0.252400(15) 0.827621(14) 0.02844(6) Uani 1 1 d . . .
Cl1 Cl 0.25983(7) 0.07670(5) 0.73520(5) 0.03353(13) Uani 1 1 d . . .
Cl2 Cl 0.27749(10) 0.23663(7) 1.14793(7) 0.05056(19) Uani 1 1 d . . .
S1 S 0.58650(8) 0.14070(6) 0.98977(5) 0.03599(14) Uani 1 1 d . . .
S2 S 0.82896(9) 0.41069(6) 0.90142(7) 0.04371(17) Uani 1 1 d . . .
O1 O 0.4545(7) 0.3527(4) 0.9376(4) 0.0677(19) Uani 0.570(9) 1 d P . .
C1 C 0.4909(12) 0.4591(7) 0.9812(6) 0.075(3) Uani 0.570(9) 1 d P . .
O2 O 0.4918(3) 0.38655(17) 0.73427(17) 0.0432(5) Uani 1 1 d . . .
O3 O 0.3074(2) 0.18749(16) 0.76897(18) 0.0406(4) Uani 1 1 d . . .
O4 O 0.1479(3) 0.03363(19) 0.7896(2) 0.0488(5) Uani 1 1 d . . .
O5 O 0.3961(3) 0.02567(19) 0.7626(2) 0.0500(6) Uani 1 1 d . . .
O6 O 0.1942(4) 0.0662(2) 0.62410(19) 0.0664(8) Uani 1 1 d . . .
O7 O 0.3723(7) 0.3277(4) 1.1882(9) 0.225(4) Uani 1 1 d . . .
O8 O 0.1262(4) 0.2553(4) 1.1612(3) 0.0942(12) Uani 1 1 d . . .
O9 O 0.3491(8) 0.1609(3) 1.2058(3) 0.132(2) Uani 1 1 d . . .
O10 O 0.2649(6) 0.2192(5) 1.0423(3) 0.149(3) Uani 1 1 d . . .
O11 O 0.1368(3) 0.2715(2) 1.3792(2) 0.0597(7) Uani 1 1 d . . .
H11 H 0.137(5) 0.275(4) 1.310(4) 0.072 Uiso 1 1 d . . .
N1 N 0.3901(3) 0.3079(2) 0.57088(18) 0.0352(5) Uani 1 1 d . . .
H1N H 0.322(4) 0.310(3) 0.512(3) 0.042 Uiso 1 1 d . . .
N2 N 0.5845(2) 0.20528(17) 0.65215(16) 0.0289(4) Uani 1 1 d . . .
N3 N 0.8154(2) 0.16446(17) 0.83410(17) 0.0295(4) Uani 1 1 d . . .
C2 C 0.2699(4) 0.4513(3) 0.6268(3) 0.0471(7) Uani 1 1 d . . .
C3 C 0.2854(6) 0.5199(5) 0.7266(4) 0.097(2) Uani 1 1 d . . .
H3A H 0.389 0.5627 0.7465 0.145 Uiso 1 1 calc R . .
H3B H 0.2725 0.4754 0.7839 0.145 Uiso 1 1 calc R . .
H3C H 0.2046 0.5655 0.7135 0.145 Uiso 1 1 calc R . .
C4 C 0.2926(6) 0.5157(4) 0.5346(5) 0.0800(15) Uani 1 1 d . . .
H4A H 0.3975 0.5567 0.553 0.12 Uiso 1 1 calc R . .
H4B H 0.2141 0.5629 0.5193 0.12 Uiso 1 1 calc R . .
H4C H 0.2808 0.4686 0.4723 0.12 Uiso 1 1 calc R . .
C5 C 0.1074(4) 0.3864(4) 0.5997(4) 0.0654(11) Uani 1 1 d . . .
H5A H 0.0942 0.346 0.6597 0.098 Uiso 1 1 calc R . .
H5B H 0.0955 0.3385 0.5381 0.098 Uiso 1 1 calc R . .
H5C H 0.028 0.4329 0.584 0.098 Uiso 1 1 calc R . .
C6 C 0.3938(3) 0.3781(2) 0.6493(2) 0.0348(5) Uani 1 1 d . . .
C7 C 0.4952(3) 0.2376(2) 0.5648(2) 0.0320(5) Uani 1 1 d . . .
C8 C 0.4984(4) 0.2022(3) 0.4638(2) 0.0435(7) Uani 1 1 d . . .
H8 H 0.4312 0.2247 0.4032 0.052 Uiso 1 1 calc R . .
C9 C 0.5996(4) 0.1347(3) 0.4537(3) 0.0503(8) Uani 1 1 d . . .
H9 H 0.6052 0.1108 0.3859 0.06 Uiso 1 1 calc R . .
C10 C 0.6941(4) 0.1012(3) 0.5438(2) 0.0441(7) Uani 1 1 d . . .
H10 H 0.7659 0.0548 0.5386 0.053 Uiso 1 1 calc R . .
C11 C 0.6817(3) 0.1367(2) 0.6411(2) 0.0321(5) Uani 1 1 d . . .
C12 C 0.7684(3) 0.0915(2) 0.7395(2) 0.0346(5) Uani 1 1 d . . .
H12A H 0.7011 0.0291 0.7538 0.041 Uiso 1 1 calc R . .
H12B H 0.8633 0.0682 0.7263 0.041 Uiso 1 1 calc R . .
C13 C 0.8564(3) 0.1048(2) 0.9295(2) 0.0352(5) Uani 1 1 d . . .
H13A H 0.9225 0.153 0.9885 0.042 Uiso 1 1 calc R . .
H13B H 0.9187 0.0508 0.9159 0.042 Uiso 1 1 calc R . .
C14 C 0.7145(3) 0.0524(2) 0.9619(2) 0.0371(6) Uani 1 1 d . . .
H14A H 0.7505 0.0141 1.0254 0.044 Uiso 1 1 calc R . .
H14B H 0.6533 0.0003 0.9048 0.044 Uiso 1 1 calc R . .
C15 C 0.7094(5) 0.2167(3) 1.1061(3) 0.0519(8) Uani 1 1 d . . .
H15A H 0.6516 0.2682 1.1288 0.078 Uiso 1 1 calc R . .
H15B H 0.8035 0.2529 1.0896 0.078 Uiso 1 1 calc R . .
H15C H 0.7394 0.1701 1.1626 0.078 Uiso 1 1 calc R . .
C16 C 0.9510(3) 0.2432(2) 0.8278(2) 0.0367(6) Uani 1 1 d . . .
H16A H 0.9295 0.2703 0.7568 0.044 Uiso 1 1 calc R . .
H16B H 1.0448 0.2081 0.8368 0.044 Uiso 1 1 calc R . .
C17 C 0.9862(3) 0.3342(2) 0.9093(3) 0.0424(7) Uani 1 1 d . . .
H17A H 1.0798 0.3809 0.9017 0.051 Uiso 1 1 calc R . .
H17B H 1.0122 0.3069 0.9802 0.051 Uiso 1 1 calc R . .
C18 C 0.8372(5) 0.4791(3) 0.7841(4) 0.0684(12) Uani 1 1 d . . .
H18A H 0.756 0.5243 0.7699 0.103 Uiso 1 1 calc R . .
H18B H 0.8201 0.4282 0.7241 0.103 Uiso 1 1 calc R . .
H18C H 0.9402 0.5218 0.7948 0.103 Uiso 1 1 calc R . .
C19 C 0.0430(7) 0.1740(4) 1.3834(4) 0.0831(15) Uani 1 1 d . . .
H19A H -0.066 0.1771 1.3465 0.125 Uiso 1 1 calc R . .
H19B H 0.0493 0.1596 1.457 0.125 Uiso 1 1 calc R . .
H19C H 0.0811 0.1182 1.3495 0.125 Uiso 1 1 calc R . .
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 0 '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'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 '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
O2 Cd N2 75.82(8) . . ?
O2 Cd N3 133.99(8) . . ?
N2 Cd N3 73.42(7) . . ?
O2 Cd O3 76.94(8) . . ?
N2 Cd O3 83.33(7) . . ?
N3 Cd O3 131.07(7) . . ?
O2 Cd O1 70.85(13) . . ?
N2 Cd O1 142.13(14) . . ?
N3 Cd O1 144.15(15) . . ?
O3 Cd O1 72.22(15) . . ?
O2 Cd S1 145.58(6) . . ?
N2 Cd S1 131.70(6) . . ?
N3 Cd S1 79.40(5) . . ?
O3 Cd S1 85.56(5) . . ?
O1 Cd S1 75.69(12) . . ?
O2 Cd S2 79.67(6) . . ?
N2 Cd S2 108.43(6) . . ?
N3 Cd S2 78.62(6) . . ?
O3 Cd S2 150.28(5) . . ?
O1 Cd S2 82.96(13) . . ?
S1 Cd S2 104.24(3) . . ?
O6 Cl1 O4 110.83(17) . . ?
O6 Cl1 O5 110.36(17) . . ?
O4 Cl1 O5 109.78(15) . . ?
O6 Cl1 O3 109.19(16) . . ?
O4 Cl1 O3 108.52(14) . . ?
O5 Cl1 O3 108.10(13) . . ?
O7 Cl2 O10 111.7(6) . . ?
O7 Cl2 O9 104.0(4) . . ?
O10 Cl2 O9 111.4(3) . . ?
O7 Cl2 O8 102.9(4) . . ?
O10 Cl2 O8 108.5(2) . . ?
O9 Cl2 O8 117.9(3) . . ?
C15 S1 C14 102.01(16) . . ?
C15 S1 Cd 107.88(13) . . ?
C14 S1 Cd 96.10(9) . . ?
C17 S2 C18 100.65(18) . . ?
C17 S2 Cd 96.84(10) . . ?
C18 S2 Cd 102.49(15) . . ?
C1 O1 Cd 130.5(5) . . ?
C1 C1 O1 174.2(14) 2_667 . ?
C6 O2 Cd 126.7(2) . . ?
Cl1 O3 Cd 117.51(11) . . ?
C19 O11 H11 104(3) . . ?
C6 N1 C7 129.4(2) . . ?
C6 N1 H1N 118(2) . . ?
C7 N1 H1N 112(2) . . ?
C7 N2 C11 118.1(2) . . ?
C7 N2 Cd 127.18(18) . . ?
C11 N2 Cd 114.70(17) . . ?
C12 N3 C13 109.4(2) . . ?
C12 N3 C16 110.0(2) . . ?
C13 N3 C16 110.5(2) . . ?
C12 N3 Cd 104.77(15) . . ?
C13 N3 Cd 112.89(16) . . ?
C16 N3 Cd 109.08(16) . . ?
C5 C2 C3 107.3(4) . . ?
C5 C2 C4 110.4(3) . . ?
C3 C2 C4 112.3(4) . . ?
C5 C2 C6 109.3(3) . . ?
C3 C2 C6 108.9(3) . . ?
C4 C2 C6 108.6(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 N1 123.1(3) . . ?
O2 C6 C2 120.3(3) . . ?
N1 C6 C2 116.5(2) . . ?
N2 C7 C8 122.3(3) . . ?
N2 C7 N1 120.9(2) . . ?
C8 C7 N1 116.8(2) . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
N2 C11 C10 122.5(3) . . ?
N2 C11 C12 117.7(2) . . ?
C10 C11 C12 119.7(3) . . ?
N3 C12 C11 114.5(2) . . ?
N3 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
N3 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N3 C13 C14 113.1(2) . . ?
N3 C13 H13A 109 . . ?
C14 C13 H13A 109 . . ?
N3 C13 H13B 109 . . ?
C14 C13 H13B 109 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 S1 114.8(2) . . ?
C13 C14 H14A 108.6 . . ?
S1 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
S1 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 113.7(2) . . ?
N3 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
N3 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 S2 114.9(2) . . ?
C16 C17 H17A 108.5 . . ?
S2 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
S2 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
S2 C18 H18A 109.5 . . ?
S2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O11 C19 H19A 109.5 . . ?
O11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Cd O2 2.303(2) . ?
Cd N2 2.353(2) . ?
Cd N3 2.428(2) . ?
Cd O3 2.468(2) . ?
Cd O1 2.538(4) . ?
Cd S1 2.6135(7) . ?
Cd S2 2.7069(8) . ?
Cl1 O6 1.426(2) . ?
Cl1 O4 1.429(2) . ?
Cl1 O5 1.437(2) . ?
Cl1 O3 1.461(2) . ?
Cl2 O7 1.361(5) . ?
Cl2 O10 1.373(4) . ?
Cl2 O9 1.388(3) . ?
Cl2 O8 1.456(4) . ?
S1 C15 1.812(3) . ?
S1 C14 1.814(3) . ?
S2 C17 1.811(3) . ?
S2 C18 1.812(4) . ?
O1 C1 1.438(9) . ?
C1 C1 1.128(15) 2_667 ?
O2 C6 1.227(3) . ?
O11 C19 1.426(5) . ?
O11 H11 0.91(5) . ?
N1 C6 1.344(4) . ?
N1 C7 1.408(4) . ?
N1 H1N 0.86(4) . ?
N2 C7 1.339(3) . ?
N2 C11 1.353(3) . ?
N3 C12 1.475(4) . ?
N3 C13 1.486(3) . ?
N3 C16 1.491(3) . ?
C2 C5 1.526(5) . ?
C2 C3 1.528(6) . ?
C2 C4 1.528(6) . ?
C2 C6 1.535(4) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C7 C8 1.398(4) . ?
C8 C9 1.368(5) . ?
C8 H8 0.95 . ?
C9 C10 1.392(5) . ?
C9 H9 0.95 . ?
C10 C11 1.380(4) . ?
C10 H10 0.95 . ?
C11 C12 1.512(4) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.514(4) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.513(4) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cd S1 C15 -79.52(16) . . . . ?
N2 Cd S1 C15 144.46(15) . . . . ?
N3 Cd S1 C15 88.21(14) . . . . ?
O3 Cd S1 C15 -138.56(14) . . . . ?
O1 Cd S1 C15 -65.8(2) . . . . ?
S2 Cd S1 C15 12.95(13) . . . . ?
O2 Cd S1 C14 175.75(14) . . . . ?
N2 Cd S1 C14 39.72(13) . . . . ?
N3 Cd S1 C14 -16.53(12) . . . . ?
O3 Cd S1 C14 116.70(12) . . . . ?
O1 Cd S1 C14 -170.53(18) . . . . ?
S2 Cd S1 C14 -91.79(10) . . . . ?
O2 Cd S2 C17 -142.17(13) . . . . ?
N2 Cd S2 C17 -71.03(13) . . . . ?
N3 Cd S2 C17 -2.99(13) . . . . ?
O3 Cd S2 C17 179.30(15) . . . . ?
O1 Cd S2 C17 146.10(17) . . . . ?
S1 Cd S2 C17 72.85(12) . . . . ?
O2 Cd S2 C18 -39.63(15) . . . . ?
N2 Cd S2 C18 31.51(15) . . . . ?
N3 Cd S2 C18 99.56(15) . . . . ?
O3 Cd S2 C18 -78.16(18) . . . . ?
O1 Cd S2 C18 -111.36(18) . . . . ?
S1 Cd S2 C18 175.40(14) . . . . ?
O2 Cd O1 C1 -64.3(6) . . . . ?
N2 Cd O1 C1 -93.9(7) . . . . ?
N3 Cd O1 C1 76.5(7) . . . . ?
O3 Cd O1 C1 -146.2(7) . . . . ?
S1 Cd O1 C1 123.9(7) . . . . ?
S2 Cd O1 C1 17.2(6) . . . . ?
Cd O1 C1 C1 -18E1(10) . . . 2_667 ?
N2 Cd O2 C6 42.8(2) . . . . ?
N3 Cd O2 C6 92.1(3) . . . . ?
O3 Cd O2 C6 -43.5(2) . . . . ?
O1 Cd O2 C6 -118.9(3) . . . . ?
S1 Cd O2 C6 -104.8(2) . . . . ?
S2 Cd O2 C6 155.0(3) . . . . ?
O6 Cl1 O3 Cd -109.89(18) . . . . ?
O4 Cl1 O3 Cd 129.20(14) . . . . ?
O5 Cl1 O3 Cd 10.20(18) . . . . ?
O2 Cd O3 Cl1 140.77(15) . . . . ?
N2 Cd O3 Cl1 63.84(14) . . . . ?
N3 Cd O3 Cl1 2.72(19) . . . . ?
O1 Cd O3 Cl1 -145.45(19) . . . . ?
S1 Cd O3 Cl1 -69.07(13) . . . . ?
S2 Cd O3 Cl1 179.75(6) . . . . ?
O2 Cd N2 C7 -22.5(2) . . . . ?
N3 Cd N2 C7 -167.9(2) . . . . ?
O3 Cd N2 C7 55.7(2) . . . . ?
O1 Cd N2 C7 6.3(3) . . . . ?
S1 Cd N2 C7 133.61(19) . . . . ?
S2 Cd N2 C7 -96.3(2) . . . . ?
O2 Cd N2 C11 158.5(2) . . . . ?
N3 Cd N2 C11 13.15(18) . . . . ?
O3 Cd N2 C11 -123.32(19) . . . . ?
O1 Cd N2 C11 -172.7(2) . . . . ?
S1 Cd N2 C11 -45.4(2) . . . . ?
S2 Cd N2 C11 84.72(18) . . . . ?
O2 Cd N3 C12 -78.54(18) . . . . ?
N2 Cd N3 C12 -28.54(16) . . . . ?
O3 Cd N3 C12 36.60(19) . . . . ?
O1 Cd N3 C12 157.6(2) . . . . ?
S1 Cd N3 C12 111.08(16) . . . . ?
S2 Cd N3 C12 -141.89(16) . . . . ?
O2 Cd N3 C13 162.48(16) . . . . ?
N2 Cd N3 C13 -147.53(19) . . . . ?
O3 Cd N3 C13 -82.4(2) . . . . ?
O1 Cd N3 C13 38.6(3) . . . . ?
S1 Cd N3 C13 -7.91(17) . . . . ?
S2 Cd N3 C13 99.12(18) . . . . ?
O2 Cd N3 C16 39.2(2) . . . . ?
N2 Cd N3 C16 89.15(17) . . . . ?
O3 Cd N3 C16 154.30(16) . . . . ?
O1 Cd N3 C16 -84.7(3) . . . . ?
S1 Cd N3 C16 -131.22(17) . . . . ?
S2 Cd N3 C16 -24.19(16) . . . . ?
Cd O2 C6 N1 -39.1(4) . . . . ?
Cd O2 C6 C2 142.7(2) . . . . ?
C7 N1 C6 O2 -4.5(5) . . . . ?
C7 N1 C6 C2 173.8(3) . . . . ?
C5 C2 C6 O2 -122.3(3) . . . . ?
C3 C2 C6 O2 -5.4(5) . . . . ?
C4 C2 C6 O2 117.2(4) . . . . ?
C5 C2 C6 N1 59.3(4) . . . . ?
C3 C2 C6 N1 176.2(4) . . . . ?
C4 C2 C6 N1 -61.2(4) . . . . ?
C11 N2 C7 C8 0.7(4) . . . . ?
Cd N2 C7 C8 -178.2(2) . . . . ?
C11 N2 C7 N1 179.1(2) . . . . ?
Cd N2 C7 N1 0.2(4) . . . . ?
C6 N1 C7 N2 24.6(4) . . . . ?
C6 N1 C7 C8 -156.9(3) . . . . ?
N2 C7 C8 C9 -2.1(5) . . . . ?
N1 C7 C8 C9 179.4(3) . . . . ?
C7 C8 C9 C10 1.4(5) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C7 N2 C11 C10 1.4(4) . . . . ?
Cd N2 C11 C10 -179.5(2) . . . . ?
C7 N2 C11 C12 -173.4(2) . . . . ?
Cd N2 C11 C12 5.7(3) . . . . ?
C9 C10 C11 N2 -2.1(5) . . . . ?
C9 C10 C11 C12 172.6(3) . . . . ?
C13 N3 C12 C11 163.7(2) . . . . ?
C16 N3 C12 C11 -74.7(3) . . . . ?
Cd N3 C12 C11 42.4(2) . . . . ?
N2 C11 C12 N3 -35.1(3) . . . . ?
C10 C11 C12 N3 150.0(3) . . . . ?
C12 N3 C13 C14 -79.0(3) . . . . ?
C16 N3 C13 C14 159.8(2) . . . . ?
Cd N3 C13 C14 37.3(3) . . . . ?
N3 C13 C14 S1 -58.6(3) . . . . ?
C15 S1 C14 C13 -66.0(2) . . . . ?
Cd S1 C14 C13 43.7(2) . . . . ?
C12 N3 C16 C17 167.9(2) . . . . ?
C13 N3 C16 C17 -71.1(3) . . . . ?
Cd N3 C16 C17 53.6(3) . . . . ?
N3 C16 C17 S2 -60.7(3) . . . . ?
C18 S2 C17 C16 -72.8(3) . . . . ?
Cd S2 C17 C16 31.3(2) . . . . ?
