#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:05:52 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/05/4350536.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_4350536
loop_
_publ_author_name
'Lobana, Tarlok S.'
'Sharma, Renu'
'Hundal, Geeta'
'Butcher, R. J.'
_publ_section_title
;
 Synthesis of 1D {Cu6(mu3-SC3H6N2)4(mu-SC3H6N2)2(mu-I)2I4}n and 3D
 {Cu2(mu-SC3H6N2)2(mu-SCN)2}n polymers with 1,3-imidazolidine-2-thione:
 bond isomerism in polymers.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9402
_journal_page_last               9409
_journal_paper_doi               10.1021/ic061115s
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C9 H18 Cu3 I3 N6 S3'
_chemical_formula_sum            'C9 H18 Cu3 I3 N6 S3'
_chemical_formula_weight         877.79
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                107.239(2)
_cell_angle_beta                 99.844(2)
_cell_angle_gamma                113.682(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6646(11)
_cell_length_b                   10.5520(13)
_cell_length_c                   12.6177(15)
_cell_measurement_reflns_used    1800
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.28
_cell_volume                     1061.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8252
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    7.640
_exptl_absorpt_correction_T_max  0.2107
_exptl_absorpt_correction_T_min  0.0787
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.756
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.0036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         5001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0599P)²+1.4588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                4704
_reflns_number_total             5001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061115ssi20060918_124756.cif
_cod_data_source_block           tr26m_Compound_1_298899
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350536
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
Cu1 Cu 0.35129(6) -0.14226(6) 0.38373(4) 0.01712(12) Uani 1 1 d .
Cu2 Cu 0.24713(6) -0.00441(6) 0.69830(4) 0.01533(12) Uani 1 1 d .
Cu3 Cu 0.05368(6) 0.05931(6) 0.40788(4) 0.01565(12) Uani 1 1 d .
I1 I 0.32751(3) -0.38976(3) 0.24632(2) 0.01532(9) Uani 1 1 d .
I2 I 0.38739(3) 0.11572(3) 0.92350(2) 0.01639(9) Uani 1 1 d .
I3 I 0.02195(3) 0.25983(3) 0.34500(2) 0.01534(9) Uani 1 1 d .
S1 S 0.38335(10) -0.08345(10) 0.58115(8) 0.01269(18) Uani 1 1 d .
S2 S 0.20730(10) 0.14292(10) 0.60272(7) 0.01222(17) Uani 1 1 d .
S3 S 0.17476(11) -0.06716(12) 0.31812(8) 0.01647(19) Uani 1 1 d .
N11 N 0.4704(4) -0.3005(4) 0.5602(3) 0.0153(6) Uani 1 1 d .
H11A H 0.4585 -0.3215 0.4853 0.018 Uiso 1 1 calc R
N12 N 0.4794(4) -0.1839(4) 0.7384(3) 0.0169(6) Uani 1 1 d .
H12C H 0.4562 -0.1315 0.7941 0.020 Uiso 1 1 calc R
N21 N 0.2522(4) 0.3467(4) 0.8116(3) 0.0199(7) Uani 1 1 d .
H21A H 0.2969 0.3088 0.8508 0.024 Uiso 1 1 calc R
N22 N 0.1451(5) 0.3782(4) 0.6608(3) 0.0198(7) Uani 1 1 d .
H22C H 0.1129 0.3657 0.5871 0.024 Uiso 1 1 calc R
N31 N 0.0068(4) -0.1125(4) 0.1042(3) 0.0190(7) Uani 1 1 d .
H31A H -0.0399 -0.0609 0.1337 0.023 Uiso 1 1 calc R
N32 N 0.1736(6) -0.2013(5) 0.1010(3) 0.0306(9) Uani 1 1 d .
H32B H 0.2514 -0.2186 0.1280 0.037 Uiso 1 1 calc R
C11 C 0.4465(4) -0.1946(4) 0.6286(3) 0.0120(6) Uani 1 1 d .
C12 C 0.5194(5) -0.3784(5) 0.6257(3) 0.0159(7) Uani 1 1 d .
H12A H 0.6135 -0.3867 0.6111 0.019 Uiso 1 1 calc R
H12B H 0.4308 -0.4808 0.6049 0.019 Uiso 1 1 calc R
C13 C 0.5610(5) -0.2730(5) 0.7535(3) 0.0194(8) Uani 1 1 d .
H13A H 0.5186 -0.3310 0.8000 0.023 Uiso 1 1 calc R
H13B H 0.6782 -0.2073 0.7919 0.023 Uiso 1 1 calc R
C21 C 0.2003(4) 0.2951(4) 0.6957(3) 0.0131(7) Uani 1 1 d .
C22 C 0.2263(6) 0.4751(5) 0.8671(4) 0.0218(8) Uani 1 1 d .
H22A H 0.3290 0.5675 0.9175 0.026 Uiso 1 1 calc R
H22B H 0.1560 0.4522 0.9149 0.026 Uiso 1 1 calc R
C23 C 0.1448(5) 0.4931(5) 0.7604(4) 0.0192(8) Uani 1 1 d .
H23A H 0.0343 0.4729 0.7561 0.023 Uiso 1 1 calc R
H23B H 0.2065 0.5958 0.7634 0.023 Uiso 1 1 calc R
C31 C 0.1155(4) -0.1303(4) 0.1686(3) 0.0140(7) Uani 1 1 d .
C32 C -0.0261(6) -0.1884(5) -0.0213(4) 0.0271(10) Uani 1 1 d .
H32A H -0.0078 -0.1165 -0.0597 0.032 Uiso 1 1 calc R
H32C H -0.1377 -0.2720 -0.0604 0.032 Uiso 1 1 calc R
C33 C 0.0945(6) -0.2487(5) -0.0246(3) 0.0230(8) Uani 1 1 d .
H33C H 0.0397 -0.3601 -0.0671 0.028 Uiso 1 1 calc R
H33A H 0.1718 -0.2022 -0.0618 0.028 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 0.0000 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'
Cu Cu 0.3201 1.2651 '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'
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
S3 Cu1 S1 105.76(4) . .
S3 Cu1 S1 100.54(4) . 2_656
S1 Cu1 S1 95.00(3) . 2_656
S3 Cu1 I1 117.78(3) . .
S1 Cu1 I1 122.55(3) . .
S1 Cu1 I1 110.77(3) 2_656 .
S1 Cu2 S2 94.37(3) . .
S1 Cu2 I2 116.92(3) . .
S2 Cu2 I2 119.99(3) . .
S1 Cu2 I3 105.29(3) . 2_556
S2 Cu2 I3 114.34(3) . 2_556
I2 Cu2 I3 105.212(17) . 2_556
S1 Cu2 Cu3 118.68(3) . 2_556
S2 Cu2 Cu3 58.97(3) . 2_556
I2 Cu2 Cu3 124.29(2) . 2_556
I3 Cu2 Cu3 56.564(16) 2_556 2_556
S3 Cu3 S2 98.39(4) . .
S3 Cu3 S2 105.42(4) . 2_556
S2 Cu3 S2 100.87(3) . 2_556
S3 Cu3 I3 119.98(3) . .
S2 Cu3 I3 116.66(3) . .
S2 Cu3 I3 112.91(3) 2_556 .
S3 Cu3 Cu2 123.17(3) . 2_556
S2 Cu3 Cu2 133.90(3) . 2_556
S2 Cu3 Cu2 52.72(2) 2_556 2_556
I3 Cu3 Cu2 61.353(15) . 2_556
Cu3 I3 Cu2 62.083(17) . 2_556
C11 S1 Cu1 110.70(13) . .
C11 S1 Cu2 110.01(12) . .
Cu1 S1 Cu2 132.05(4) . .
C11 S1 Cu1 102.01(12) . 2_656
Cu1 S1 Cu1 85.00(3) . 2_656
Cu2 S1 Cu1 110.00(4) . 2_656
C21 S2 Cu3 112.29(13) . .
C21 S2 Cu2 111.85(13) . .
Cu3 S2 Cu2 127.36(4) . .
C21 S2 Cu3 97.09(13) . 2_556
Cu3 S2 Cu3 79.13(3) . 2_556
Cu2 S2 Cu3 68.31(3) . 2_556
C31 S3 Cu1 110.82(14) . .
C31 S3 Cu3 115.12(14) . .
Cu1 S3 Cu3 133.94(5) . .
C11 N11 C12 111.3(3) . .
C11 N11 H11A 124.4 . .
C12 N11 H11A 124.4 . .
C11 N12 C13 110.1(3) . .
C11 N12 H12C 124.9 . .
C13 N12 H12C 124.9 . .
C21 N21 C22 111.8(3) . .
C21 N21 H21A 124.1 . .
C22 N21 H21A 124.1 . .
C21 N22 C23 111.6(3) . .
C21 N22 H22C 124.2 . .
C23 N22 H22C 124.2 . .
C31 N31 C32 112.1(3) . .
C31 N31 H31A 124.0 . .
C32 N31 H31A 124.0 . .
C31 N32 C33 112.7(4) . .
C31 N32 H32B 123.7 . .
C33 N32 H32B 123.7 . .
N11 C11 N12 111.2(3) . .
N11 C11 S1 124.2(3) . .
N12 C11 S1 124.5(3) . .
N11 C12 C13 101.8(3) . .
N11 C12 H12A 111.4 . .
C13 C12 H12A 111.4 . .
N11 C12 H12B 111.4 . .
C13 C12 H12B 111.4 . .
H12A C12 H12B 109.3 . .
N12 C13 C12 101.8(3) . .
N12 C13 H13A 111.4 . .
C12 C13 H13A 111.4 . .
N12 C13 H13B 111.4 . .
C12 C13 H13B 111.4 . .
H13A C13 H13B 109.3 . .
N21 C21 N22 111.1(4) . .
N21 C21 S2 124.3(3) . .
N22 C21 S2 124.6(3) . .
N21 C22 C23 102.7(3) . .
N21 C22 H22A 111.2 . .
C23 C22 H22A 111.2 . .
N21 C22 H22B 111.2 . .
C23 C22 H22B 111.2 . .
H22A C22 H22B 109.1 . .
N22 C23 C22 102.6(3) . .
N22 C23 H23A 111.2 . .
C22 C23 H23A 111.2 . .
N22 C23 H23B 111.2 . .
C22 C23 H23B 111.2 . .
H23A C23 H23B 109.2 . .
N32 C31 N31 110.2(3) . .
N32 C31 S3 124.7(3) . .
N31 C31 S3 125.1(3) . .
N31 C32 C33 102.9(3) . .
N31 C32 H32A 111.2 . .
C33 C32 H32A 111.2 . .
N31 C32 H32C 111.2 . .
C33 C32 H32C 111.2 . .
H32A C32 H32C 109.1 . .
N32 C33 C32 101.8(3) . .
N32 C33 H33C 111.4 . .
C32 C33 H33C 111.4 . .
N32 C33 H33A 111.4 . .
C32 C33 H33A 111.4 . .
H33C C33 H33A 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S3 2.2839(10) .
Cu1 S1 2.3133(10) .
Cu1 S1 2.5544(10) 2_656
Cu1 I1 2.5646(6) .
Cu2 S1 2.3303(10) .
Cu2 S2 2.3352(10) .
Cu2 I2 2.5857(6) .
Cu2 I3 2.7086(6) 2_556
Cu2 Cu3 2.7273(7) 2_556
Cu3 S3 2.2901(11) .
Cu3 S2 2.3325(10) .
Cu3 S2 2.5150(10) 2_556
Cu3 I3 2.5756(6) .
Cu3 Cu2 2.7273(7) 2_556
I3 Cu2 2.7086(6) 2_556
S1 C11 1.724(4) .
S1 Cu1 2.5544(10) 2_656
S2 C21 1.720(4) .
S2 Cu3 2.5150(10) 2_556
S3 C31 1.705(4) .
N11 C11 1.322(5) .
N11 C12 1.471(5) .
N11 H11A 0.8800 .
N12 C11 1.327(5) .
N12 C13 1.481(5) .
N12 H12C 0.8800 .
N21 C21 1.321(5) .
N21 C22 1.469(5) .
N21 H21A 0.8800 .
N22 C21 1.331(5) .
N22 C23 1.466(5) .
N22 H22C 0.8800 .
N31 C31 1.325(5) .
N31 C32 1.456(5) .
N31 H31A 0.8800 .
N32 C31 1.315(5) .
N32 C33 1.468(5) .
N32 H32B 0.8800 .
C12 C13 1.535(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C22 C23 1.542(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C32 C33 1.537(7) .
C32 H32A 0.9900 .
C32 H32C 0.9900 .
C33 H33C 0.9900 .
C33 H33A 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11 H11A I1 0.88 2.81 3.655(3) 161.6 .
N12 H12C I2 0.88 3.02 3.851(3) 157.3 .
N21 H21A I2 0.88 2.83 3.689(4) 164.9 .
N22 H22C I3 0.88 2.76 3.618(3) 164.9 .
N31 H31A I2 0.88 3.08 3.752(3) 134.5 2_556
N32 H32B I1 0.88 2.88 3.624(4) 142.7 .
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_4
S3 Cu3 I3 Cu2 113.86(4) . 2_556
S2 Cu3 I3 Cu2 -127.58(3) . 2_556
S2 Cu3 I3 Cu2 -11.39(3) 2_556 2_556
S3 Cu1 S1 C11 156.60(13) . .
S1 Cu1 S1 C11 -100.97(14) 2_656 .
I1 Cu1 S1 C11 17.60(14) . .
S3 Cu1 S1 Cu2 10.12(7) . .
S1 Cu1 S1 Cu2 112.55(6) 2_656 .
I1 Cu1 S1 Cu2 -128.88(5) . .
S3 Cu1 S1 Cu1 -102.44(4) . 2_656
S1 Cu1 S1 Cu1 0.0 2_656 2_656
I1 Cu1 S1 Cu1 118.56(3) . 2_656
S2 Cu2 S1 C11 177.21(14) . .
I2 Cu2 S1 C11 50.27(14) . .
I3 Cu2 S1 C11 -66.08(14) 2_556 .
Cu3 Cu2 S1 C11 -125.98(14) 2_556 .
S2 Cu2 S1 Cu1 -36.14(6) . .
I2 Cu2 S1 Cu1 -163.08(4) . .
I3 Cu2 S1 Cu1 80.56(6) 2_556 .
Cu3 Cu2 S1 Cu1 20.67(7) 2_556 .
S2 Cu2 S1 Cu1 65.61(4) . 2_656
I2 Cu2 S1 Cu1 -61.34(4) . 2_656
I3 Cu2 S1 Cu1 -177.69(3) 2_556 2_656
Cu3 Cu2 S1 Cu1 122.41(3) 2_556 2_656
S3 Cu3 S2 C21 159.14(14) . .
S2 Cu3 S2 C21 -93.28(14) 2_556 .
I3 Cu3 S2 C21 29.41(14) . .
Cu2 Cu3 S2 C21 -45.45(14) 2_556 .
S3 Cu3 S2 Cu2 -55.89(6) . .
S2 Cu3 S2 Cu2 51.69(4) 2_556 .
I3 Cu3 S2 Cu2 174.38(4) . .
Cu2 Cu3 S2 Cu2 99.52(5) 2_556 .
S3 Cu3 S2 Cu3 -107.58(4) . 2_556
S2 Cu3 S2 Cu3 0.0 2_556 2_556
I3 Cu3 S2 Cu3 122.69(3) . 2_556
Cu2 Cu3 S2 Cu3 47.83(4) 2_556 2_556
S1 Cu2 S2 C21 -149.89(14) . .
I2 Cu2 S2 C21 -25.25(14) . .
I3 Cu2 S2 C21 101.15(14) 2_556 .
Cu3 Cu2 S2 C21 89.07(14) 2_556 .
S1 Cu2 S2 Cu3 65.01(5) . .
I2 Cu2 S2 Cu3 -170.35(4) . .
I3 Cu2 S2 Cu3 -43.94(6) 2_556 .
Cu3 Cu2 S2 Cu3 -56.03(5) 2_556 .
S1 Cu2 S2 Cu3 121.04(3) . 2_556
I2 Cu2 S2 Cu3 -114.32(3) . 2_556
I3 Cu2 S2 Cu3 12.09(3) 2_556 2_556
S1 Cu1 S3 C31 -170.47(14) . .
S1 Cu1 S3 C31 91.22(14) 2_656 .
I1 Cu1 S3 C31 -29.16(14) . .
S1 Cu1 S3 Cu3 5.32(8) . .
S1 Cu1 S3 Cu3 -92.99(7) 2_656 .
I1 Cu1 S3 Cu3 146.63(5) . .
S2 Cu3 S3 C31 -172.22(14) . .
S2 Cu3 S3 C31 83.99(15) 2_556 .
I3 Cu3 S3 C31 -44.72(15) . .
Cu2 Cu3 S3 C31 28.77(15) 2_556 .
S2 Cu3 S3 Cu1 12.13(8) . .
S2 Cu3 S3 Cu1 -91.66(7) 2_556 .
I3 Cu3 S3 Cu1 139.63(6) . .
Cu2 Cu3 S3 Cu1 -146.88(5) 2_556 .
C12 N11 C11 N12 2.5(5) . .
C12 N11 C11 S1 -178.3(3) . .
C13 N12 C11 N11 10.7(5) . .
C13 N12 C11 S1 -168.5(3) . .
Cu1 S1 C11 N11 -1.0(4) . .
Cu2 S1 C11 N11 153.1(3) . .
Cu1 S1 C11 N11 -90.2(3) 2_656 .
Cu1 S1 C11 N12 178.0(3) . .
Cu2 S1 C11 N12 -27.9(4) . .
Cu1 S1 C11 N12 88.9(3) 2_656 .
C11 N11 C12 C13 -13.6(4) . .
C11 N12 C13 C12 -18.3(4) . .
N11 C12 C13 N12 18.0(4) . .
C22 N21 C21 N22 2.9(5) . .
C22 N21 C21 S2 -178.4(3) . .
C23 N22 C21 N21 -5.2(5) . .
C23 N22 C21 S2 176.1(3) . .
Cu3 S2 C21 N21 167.4(3) . .
Cu2 S2 C21 N21 16.8(4) . .
Cu3 S2 C21 N21 86.3(3) 2_556 .
Cu3 S2 C21 N22 -14.1(4) . .
Cu2 S2 C21 N22 -164.6(3) . .
Cu3 S2 C21 N22 -95.2(3) 2_556 .
C21 N21 C22 C23 0.4(5) . .
C21 N22 C23 C22 5.1(5) . .
N21 C22 C23 N22 -3.2(4) . .
C33 N32 C31 N31 -3.9(6) . .
C33 N32 C31 S3 177.3(3) . .
C32 N31 C31 N32 5.4(5) . .
C32 N31 C31 S3 -175.8(3) . .
Cu1 S3 C31 N32 -5.4(4) . .
Cu3 S3 C31 N32 177.9(3) . .
Cu1 S3 C31 N31 175.9(3) . .
Cu3 S3 C31 N31 -0.7(4) . .
C31 N31 C32 C33 -4.4(5) . .
C31 N32 C33 C32 1.0(5) . .
N31 C32 C33 N32 1.9(5) . .
