#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:53:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179994 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/88/7028885.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_7028885
loop_
_publ_author_name
'Najafabadi, Bahareh Khalili'
'Corrigan, John F.'
_publ_section_title
;
 N-heterocyclic carbenes as effective ligands for the preparation of
 stabilized copper- and silver-t-butylthiolate clusters.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2104
_journal_page_last               2111
_journal_paper_doi               10.1039/c3dt52558a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C42 H72 Cu4 N4 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H76 Cl4 Cu4 N4 S4'
_chemical_formula_weight         1185.28
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 104.654(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.315(2)
_cell_length_b                   24.927(7)
_cell_length_c                   11.256(2)
_cell_measurement_reflns_used    5711
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      9.55
_cell_volume                     2800.0(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  cif2tables.py
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            118869
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.724
_diffrn_reflns_theta_min         2.899
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SAD-ABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.198
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         15872
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0315
_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)+(0.0293P)²+0.6367P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11922
_reflns_number_total             15872
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt52558a.txt
_cod_data_source_block           1
_cod_original_cell_volume        2800.0(12)
_cod_database_code               7028885
#BEGIN Tags that were not found in dictionaries:
_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   0.559
_shelx_estimated_absorpt_t_max   0.708
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.96845(2) 0.09074(2) 0.07511(2) 0.01691(3) Uani 1 1 d . . . . .
Cu2 Cu 0.90123(2) -0.01781(2) 0.08173(2) 0.02044(3) Uani 1 1 d . . . . .
S1 S 0.96380(2) 0.03564(2) 0.23654(2) 0.02032(4) Uani 1 1 d . . . . .
S2 S 1.17942(2) 0.07520(2) 0.06094(2) 0.02179(5) Uani 1 1 d . . . . .
N1 N 0.79728(10) 0.18772(4) 0.01653(8) 0.02440(17) Uani 1 1 d . . . . .
N2 N 0.73615(8) 0.12527(3) -0.12094(8) 0.01880(14) Uani 1 1 d . . . . .
C1 C 0.81485(11) 0.04689(4) 0.29846(9) 0.02355(18) Uani 1 1 d . . . . .
C2 C 0.79439(14) -0.00278(6) 0.37115(12) 0.0348(3) Uani 1 1 d . . . . .
H2A H 0.7192 0.0033 0.4081 0.052 Uiso 1 1 calc R U . . .
H2B H 0.8760 -0.0097 0.4360 0.052 Uiso 1 1 calc R U . . .
H2C H 0.7749 -0.0338 0.3159 0.052 Uiso 1 1 calc R U . . .
C3 C 0.84870(15) 0.09488(6) 0.38539(13) 0.0373(3) Uani 1 1 d . . . . .
H3A H 0.7726 0.1027 0.4199 0.056 Uiso 1 1 calc R U . . .
H3B H 0.8676 0.1262 0.3400 0.056 Uiso 1 1 calc R U . . .
H3C H 0.9276 0.0865 0.4520 0.056 Uiso 1 1 calc R U . . .
C4 C 0.68941(11) 0.05823(6) 0.19667(11) 0.0312(2) Uani 1 1 d . . . . .
H4A H 0.6132 0.0638 0.2326 0.047 Uiso 1 1 calc R U . . .
H4B H 0.6709 0.0277 0.1401 0.047 Uiso 1 1 calc R U . . .
H4C H 0.7033 0.0905 0.1518 0.047 Uiso 1 1 calc R U . . .
C5A C 1.24601(12) 0.12967(5) -0.01876(11) 0.0318(2) Uani 0.729(3) 1 d . U P A 1
C6A C 1.2906(3) 0.17252(9) 0.0718(2) 0.0516(7) Uani 0.729(3) 1 d . U P A 1
H6A1 H 1.3288 0.2020 0.0340 0.077 Uiso 0.729(3) 1 calc R U P A 1
H6A2 H 1.3588 0.1584 0.1420 0.077 Uiso 0.729(3) 1 calc R U P A 1
H6A3 H 1.2140 0.1858 0.1000 0.077 Uiso 0.729(3) 1 calc R U P A 1
C7A C 1.1472(2) 0.14605(11) -0.1333(2) 0.0311(4) Uani 0.729(3) 1 d . U P A 1
H7A1 H 1.0649 0.1585 -0.1136 0.047 Uiso 0.729(3) 1 calc R U P A 1
H7A2 H 1.1265 0.1153 -0.1893 0.047 Uiso 0.729(3) 1 calc R U P A 1
H7A3 H 1.1848 0.1751 -0.1728 0.047 Uiso 0.729(3) 1 calc R U P A 1
C8A C 1.37191(17) 0.10361(9) -0.0520(2) 0.0397(5) Uani 0.729(3) 1 d . U P A 1
H8A1 H 1.4181 0.1308 -0.0889 0.060 Uiso 0.729(3) 1 calc R U P A 1
H8A2 H 1.3426 0.0742 -0.1104 0.060 Uiso 0.729(3) 1 calc R U P A 1
H8A3 H 1.4332 0.0896 0.0228 0.060 Uiso 0.729(3) 1 calc R U P A 1
C5B C 1.24601(12) 0.12967(5) -0.01876(11) 0.0318(2) Uani 0.271(3) 1 d . U P A 2
C6B C 1.1924(7) 0.1895(2) 0.0338(8) 0.056(2) Uani 0.271(3) 1 d . U P A 2
H6B1 H 1.2231 0.1909 0.1236 0.084 Uiso 0.271(3) 1 calc R U P A 2
H6B2 H 1.0943 0.1912 0.0090 0.084 Uiso 0.271(3) 1 calc R U P A 2
H6B3 H 1.2296 0.2199 -0.0016 0.084 Uiso 0.271(3) 1 calc R U P A 2
C7B C 1.1874(11) 0.1356(4) -0.1574(7) 0.064(3) Uani 0.271(3) 1 d . U P A 2
H7B1 H 1.2193 0.1691 -0.1855 0.097 Uiso 0.271(3) 1 calc R U P A 2
H7B2 H 1.0893 0.1362 -0.1754 0.097 Uiso 0.271(3) 1 calc R U P A 2
H7B3 H 1.2159 0.1052 -0.1999 0.097 Uiso 0.271(3) 1 calc R U P A 2
C8B C 1.3909(5) 0.1371(2) 0.0180(6) 0.0426(14) Uani 0.271(3) 1 d . U P A 2
H8B1 H 1.4348 0.1061 -0.0089 0.064 Uiso 0.271(3) 1 calc R U P A 2
H8B2 H 1.4206 0.1403 0.1075 0.064 Uiso 0.271(3) 1 calc R U P A 2
H8B3 H 1.4147 0.1698 -0.0201 0.064 Uiso 0.271(3) 1 calc R U P A 2
C9 C 0.82963(9) 0.13767(4) -0.01530(9) 0.01838(16) Uani 1 1 d . . . . .
C10 C 0.68237(12) 0.20659(5) -0.06653(10) 0.0286(2) Uani 1 1 d . . . . .
C11 C 0.60819(18) 0.25381(6) -0.07157(13) 0.0490(4) Uani 1 1 d . . . . .
H11A H 0.6331 0.2809 -0.0106 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4967(2) 0.25934(7) -0.16949(16) 0.0594(5) Uani 1 1 d . . . . .
H12A H 0.4438 0.2909 -0.1754 0.071 Uiso 1 1 calc R U . . .
C13 C 0.45988(16) 0.22001(7) -0.25949(15) 0.0504(4) Uani 1 1 d . . . . .
H13A H 0.3828 0.2255 -0.3253 0.061 Uiso 1 1 calc R U . . .
C14 C 0.53289(12) 0.17304(5) -0.25548(12) 0.0342(3) Uani 1 1 d . . . . .
H14A H 0.5085 0.1464 -0.3175 0.041 Uiso 1 1 calc R U . . .
C15 C 0.64409(10) 0.16689(4) -0.15561(10) 0.02391(19) Uani 1 1 d . . . . .
C16 C 0.88244(18) 0.21696(5) 0.12180(11) 0.0420(3) Uani 1 1 d . . . . .
H16A H 0.9554 0.1919 0.1637 0.050 Uiso 1 1 calc R U . . .
C17 C 0.9498(3) 0.26503(7) 0.07832(17) 0.0772(8) Uani 1 1 d . . . . .
H17A H 0.9934 0.2535 0.0148 0.116 Uiso 1 1 calc R U . . .
H17B H 1.0170 0.2802 0.1478 0.116 Uiso 1 1 calc R U . . .
H17C H 0.8822 0.2923 0.0444 0.116 Uiso 1 1 calc R U . . .
C18 C 0.8045(3) 0.23190(9) 0.21524(14) 0.0827(9) Uani 1 1 d . . . . .
H18A H 0.7517 0.2010 0.2295 0.124 Uiso 1 1 calc R U . . .
H18B H 0.7443 0.2620 0.1837 0.124 Uiso 1 1 calc R U . . .
H18C H 0.8672 0.2424 0.2926 0.124 Uiso 1 1 calc R U . . .
C19 C 0.73830(10) 0.07431(4) -0.18661(10) 0.02283(18) Uani 1 1 d . . . . .
H19A H 0.8137 0.0525 -0.1360 0.027 Uiso 1 1 calc R U . . .
C20 C 0.76941(13) 0.08383(5) -0.30980(11) 0.0306(2) Uani 1 1 d . . . . .
H20A H 0.8515 0.1052 -0.2978 0.046 Uiso 1 1 calc R U . . .
H20B H 0.6949 0.1032 -0.3642 0.046 Uiso 1 1 calc R U . . .
H20C H 0.7819 0.0493 -0.3470 0.046 Uiso 1 1 calc R U . . .
C21 C 0.61026(12) 0.04212(5) -0.19656(13) 0.0336(3) Uani 1 1 d . . . . .
H21A H 0.5943 0.0381 -0.1148 0.050 Uiso 1 1 calc R U . . .
H21B H 0.6198 0.0066 -0.2307 0.050 Uiso 1 1 calc R U . . .
H21C H 0.5345 0.0610 -0.2505 0.050 Uiso 1 1 calc R U . . .
C1S C 0.26187(14) 0.10048(6) 0.39125(12) 0.0393(3) Uani 0.523(16) 1 d . . P B 3
H1S1 H 0.2109 0.0743 0.4276 0.047 Uiso 0.523(16) 1 calc R U P B 3
H1S2 H 0.2377 0.0943 0.3014 0.047 Uiso 0.523(16) 1 calc R U P B 3
Cl1S Cl 0.4309(4) 0.08665(19) 0.4470(4) 0.0560(7) Uani 0.523(16) 1 d . . P B 3
Cl2S Cl 0.2074(4) 0.16597(12) 0.4186(4) 0.0582(6) Uani 0.523(16) 1 d . . P B 3
C2S C 0.26187(14) 0.10048(6) 0.39125(12) 0.0393(3) Uani 0.477(16) 1 d . . P B 4
H2S1 H 0.2257 0.1033 0.3012 0.047 Uiso 0.477(16) 1 calc R U P B 4
H2S2 H 0.2219 0.0685 0.4203 0.047 Uiso 0.477(16) 1 calc R U P B 4
Cl3S Cl 0.2216(3) 0.1573(3) 0.4617(10) 0.0828(14) Uani 0.477(16) 1 d . . P B 4
Cl4S Cl 0.4402(4) 0.0938(2) 0.4276(5) 0.0474(7) Uani 0.477(16) 1 d . . P B 4
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'
Cl Cl 0.1484 0.1585 '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'
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
C9 Cu1 S2 131.91(3) . .
C9 Cu1 S1 128.42(3) . .
S2 Cu1 S1 99.643(14) . .
C9 Cu1 Cu2 116.40(3) . .
S2 Cu1 Cu2 94.924(12) . .
S1 Cu1 Cu2 48.961(11) . .
S2 Cu2 S1 172.678(11) 3_755 .
S2 Cu2 Cu1 132.344(14) 3_755 .
S1 Cu2 Cu1 53.073(13) . .
C1 S1 Cu2 106.77(4) . .
C1 S1 Cu1 113.08(4) . .
Cu2 S1 Cu1 77.97(2) . .
C5A S2 Cu2 104.26(4) . 3_755
C5A S2 Cu1 113.01(4) . .
Cu2 S2 Cu1 88.234(15) 3_755 .
C9 N1 C10 110.87(9) . .
C9 N1 C16 121.83(9) . .
C10 N1 C16 127.19(10) . .
C9 N2 C15 110.92(9) . .
C9 N2 C19 122.41(8) . .
C15 N2 C19 126.67(9) . .
C4 C1 C2 110.33(10) . .
C4 C1 C3 110.45(11) . .
C2 C1 C3 109.36(10) . .
C4 C1 S1 111.79(7) . .
C2 C1 S1 108.50(8) . .
C3 C1 S1 106.31(8) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6A C5A C7A 115.40(18) . .
C6A C5A C8A 109.37(15) . .
C7A C5A C8A 109.44(13) . .
C6A C5A S2 106.64(11) . .
C7A C5A S2 111.40(12) . .
C8A C5A S2 103.94(11) . .
C5A C6A H6A1 109.5 . .
C5A C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
C5A C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
C5A C7A H7A1 109.5 . .
C5A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C5A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C5A C8A H8A1 109.5 . .
C5A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C5A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
H6B1 C6B H6B2 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
H7B1 C7B H7B2 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
H8B1 C8B H8B2 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
N1 C9 N2 105.69(8) . .
N1 C9 Cu1 127.98(8) . .
N2 C9 Cu1 126.15(7) . .
N1 C10 C15 106.35(9) . .
N1 C10 C11 132.54(12) . .
C15 C10 C11 121.11(12) . .
C12 C11 C10 116.90(14) . .
C12 C11 H11A 121.5 . .
C10 C11 H11A 121.5 . .
C11 C12 C13 121.90(13) . .
C11 C12 H12A 119.1 . .
C13 C12 H12A 119.1 . .
C14 C13 C12 121.67(14) . .
C14 C13 H13A 119.2 . .
C12 C13 H13A 119.2 . .
C13 C14 C15 116.58(13) . .
C13 C14 H14A 121.7 . .
C15 C14 H14A 121.7 . .
C10 C15 N2 106.15(9) . .
C10 C15 C14 121.81(10) . .
N2 C15 C14 132.04(11) . .
N1 C16 C18 111.35(16) . .
N1 C16 C17 110.90(11) . .
C18 C16 C17 113.08(16) . .
N1 C16 H16A 107.1 . .
C18 C16 H16A 107.1 . .
C17 C16 H16A 107.1 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C19 C20 110.90(9) . .
N2 C19 C21 111.59(9) . .
C20 C19 C21 113.22(10) . .
N2 C19 H19A 106.9 . .
C20 C19 H19A 106.9 . .
C21 C19 H19A 106.9 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
Cl1S C1S Cl2S 116.9(2) . .
Cl1S C1S H1S1 108.1 . .
Cl2S C1S H1S1 108.1 . .
Cl1S C1S H1S2 108.1 . .
Cl2S C1S H1S2 108.1 . .
H1S1 C1S H1S2 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C9 1.9280(10) .
Cu1 S2 2.2554(6) .
Cu1 S1 2.2878(5) .
Cu1 Cu2 2.7990(8) .
Cu2 S2 2.1543(5) 3_755
Cu2 S1 2.1586(5) .
S1 C1 1.8619(11) .
S2 C5A 1.8526(13) .
S2 Cu2 2.1544(5) 3_755
N1 C9 1.3627(13) .
N1 C10 1.3927(15) .
N1 C16 1.4765(16) .
N2 C9 1.3634(13) .
N2 C15 1.3939(13) .
N2 C19 1.4728(14) .
C1 C4 1.5221(16) .
C1 C2 1.5278(16) .
C1 C3 1.5289(17) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5A C6A 1.468(2) .
C5A C7A 1.485(3) .
C5A C8A 1.579(2) .
C6A H6A1 0.9800 .
C6A H6A2 0.9800 .
C6A H6A3 0.9800 .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 0.9800 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C6B H6B1 0.9800 .
C6B H6B2 0.9800 .
C6B H6B3 0.9800 .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C10 C15 1.3928(17) .
C10 C11 1.3972(16) .
C11 C12 1.384(2) .
C11 H11A 0.9500 .
C12 C13 1.392(3) .
C12 H12A 0.9500 .
C13 C14 1.3868(19) .
C13 H13A 0.9500 .
C14 C15 1.3966(16) .
C14 H14A 0.9500 .
C16 C18 1.523(2) .
C16 C17 1.526(3) .
C16 H16A 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.5189(17) .
C19 C21 1.5250(16) .
C19 H19A 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C1S Cl1S 1.731(4) .
C1S Cl2S 1.779(4) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
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
Cu2 S1 C1 C4 -45.46(9) .
Cu1 S1 C1 C4 38.32(9) .
Cu2 S1 C1 C2 76.43(8) .
Cu1 S1 C1 C2 160.21(7) .
Cu2 S1 C1 C3 -166.05(7) .
Cu1 S1 C1 C3 -82.27(8) .
Cu2 S2 C5A C6A 174.58(14) 3_755
Cu1 S2 C5A C6A 80.37(14) .
Cu2 S2 C5A C7A 47.85(13) 3_755
Cu1 S2 C5A C7A -46.36(13) .
Cu2 S2 C5A C8A -69.90(10) 3_755
Cu1 S2 C5A C8A -164.11(9) .
C10 N1 C9 N2 1.36(11) .
C16 N1 C9 N2 -175.07(10) .
C10 N1 C9 Cu1 -173.91(8) .
C16 N1 C9 Cu1 9.65(15) .
C15 N2 C9 N1 -0.57(11) .
C19 N2 C9 N1 178.68(9) .
C15 N2 C9 Cu1 174.82(7) .
C19 N2 C9 Cu1 -5.93(13) .
C9 N1 C10 C15 -1.63(12) .
C16 N1 C10 C15 174.57(12) .
C9 N1 C10 C11 177.59(14) .
C16 N1 C10 C11 -6.2(2) .
N1 C10 C11 C12 -179.87(15) .
C15 C10 C11 C12 -0.7(2) .
C10 C11 C12 C13 -0.3(3) .
C11 C12 C13 C14 0.2(3) .
C12 C13 C14 C15 0.9(2) .
N1 C10 C15 N2 1.20(12) .
C11 C10 C15 N2 -178.12(12) .
N1 C10 C15 C14 -178.73(11) .
C11 C10 C15 C14 1.95(19) .
C9 N2 C15 C10 -0.41(12) .
C19 N2 C15 C10 -179.62(10) .
C9 N2 C15 C14 179.51(12) .
C19 N2 C15 C14 0.30(19) .
C13 C14 C15 C10 -1.96(19) .
C13 C14 C15 N2 178.13(13) .
C9 N1 C16 C18 -122.12(13) .
C10 N1 C16 C18 62.07(17) .
C9 N1 C16 C17 111.03(15) .
C10 N1 C16 C17 -64.8(2) .
C9 N2 C19 C20 -112.62(10) .
C15 N2 C19 C20 66.51(13) .
C9 N2 C19 C21 120.15(10) .
C15 N2 C19 C21 -60.72(13) .
