#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:45:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179422 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/19/4331988.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331988
loop_
_publ_author_name
'López-Torres, Elena'
'Mendiola, M. Antonia'
'Pastor, César J.'
_publ_section_title
;
 Crystal Structures of Triazine-3-thione Derivatives by Reaction with
 Copper and Cobalt Salts
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3103
_journal_page_last               3112
_journal_paper_doi               10.1021/ic052009d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C92 H62 Cl6 Cu6 N18 S6'
_chemical_formula_weight         2205.90
_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                115.896(2)
_cell_angle_beta                 104.918(2)
_cell_angle_gamma                95.854(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8145(3)
_cell_length_b                   14.1021(4)
_cell_length_c                   15.8709(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2416.06(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17549
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    4.615
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisma
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0464
_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)+(0.0638P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                5630
_reflns_number_total             7971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052009dsup1.cif
_cod_data_source_block           complex2_m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2416.06(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331988
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 0.84361(5) -0.02704(5) 0.38676(4) 0.02469(16) Uani 1 1 d .
Cu2 Cu 1.05863(5) -0.00909(5) 0.37329(4) 0.02552(16) Uani 1 1 d .
Cu3 Cu 1.00814(5) 0.17028(5) 0.56458(4) 0.02552(16) Uani 1 1 d .
S1 S 0.84830(8) -0.20119(9) 0.30579(7) 0.0227(2) Uani 1 1 d .
S2 S 1.04469(8) 0.16390(9) 0.43127(7) 0.0244(2) Uani 1 1 d .
S3 S 0.78618(8) 0.00787(9) 0.51920(7) 0.0244(2) Uani 1 1 d .
C1 C 0.9069(3) -0.2119(4) 0.2140(3) 0.0251(9) Uani 1 1 d .
C2 C 0.9643(3) -0.2092(4) 0.0675(3) 0.0278(10) Uani 1 1 d .
C3 C 0.9747(4) -0.1885(4) -0.0151(3) 0.0311(10) Uani 1 1 d .
C4 C 1.0692(4) -0.1180(4) -0.0011(3) 0.0354(11) Uani 1 1 d .
H4 H 1.1307 -0.0879 0.0590 0.042 Uiso 1 1 calc R
C5 C 1.0739(5) -0.0913(5) -0.0750(4) 0.0456(13) Uani 1 1 d .
H5 H 1.1390 -0.0446 -0.0665 0.055 Uiso 1 1 calc R
C6 C 0.9813(5) -0.1342(5) -0.1620(4) 0.0501(15) Uani 1 1 d .
H6 H 0.9832 -0.1144 -0.2117 0.060 Uiso 1 1 calc R
C7 C 0.8889(4) -0.2036(5) -0.1763(4) 0.0430(13) Uani 1 1 d .
H7 H 0.8269 -0.2329 -0.2360 0.052 Uiso 1 1 calc R
C8 C 0.8854(4) -0.2320(4) -0.1026(3) 0.0366(11) Uani 1 1 d .
H8 H 0.8212 -0.2814 -0.1128 0.044 Uiso 1 1 calc R
C9 C 0.9066(3) -0.3086(4) 0.0548(3) 0.0259(9) Uani 1 1 d .
C10 C 0.8857(4) -0.4182(4) -0.0300(3) 0.0288(10) Uani 1 1 d .
C11 C 0.9560(4) -0.4419(4) -0.0860(3) 0.0307(10) Uani 1 1 d .
H11 H 1.0139 -0.3854 -0.0746 0.037 Uiso 1 1 calc R
C12 C 0.9419(4) -0.5478(4) -0.1586(3) 0.0325(10) Uani 1 1 d .
H12 H 0.9898 -0.5637 -0.1971 0.039 Uiso 1 1 calc R
C13 C 0.8586(4) -0.6298(4) -0.1748(3) 0.0341(11) Uani 1 1 d .
H13 H 0.8506 -0.7027 -0.2228 0.041 Uiso 1 1 calc R
C14 C 0.7860(4) -0.6062(4) -0.1211(3) 0.0345(11) Uani 1 1 d .
H14 H 0.7267 -0.6625 -0.1342 0.041 Uiso 1 1 calc R
C15 C 0.7996(4) -0.5013(4) -0.0489(3) 0.0329(11) Uani 1 1 d .
H15 H 0.7502 -0.4857 -0.0118 0.040 Uiso 1 1 calc R
C16 C 0.9116(3) 0.1616(4) 0.3628(3) 0.0249(9) Uani 1 1 d .
C17 C 0.7084(3) 0.1564(4) 0.2615(3) 0.0286(10) Uani 1 1 d .
C18 C 0.5908(4) 0.1480(4) 0.2104(3) 0.0325(11) Uani 1 1 d .
C19 C 0.5217(4) 0.0479(5) 0.1364(4) 0.0400(12) Uani 1 1 d .
H19 H 0.5516 -0.0140 0.1139 0.048 Uiso 1 1 calc R
C20 C 0.4086(4) 0.0377(5) 0.0949(4) 0.0406(12) Uani 1 1 d .
H20 H 0.3617 -0.0312 0.0441 0.049 Uiso 1 1 calc R
C21 C 0.3649(4) 0.1259(5) 0.1268(4) 0.0459(14) Uani 1 1 d .
H21 H 0.2875 0.1179 0.0980 0.055 Uiso 1 1 calc R
C22 C 0.4317(4) 0.2269(5) 0.2005(4) 0.0422(13) Uani 1 1 d .
H22 H 0.4004 0.2878 0.2231 0.051 Uiso 1 1 calc R
C23 C 0.5461(4) 0.2387(4) 0.2416(4) 0.0368(11) Uani 1 1 d .
H23 H 0.5931 0.3083 0.2907 0.044 Uiso 1 1 calc R
C24 C 0.8024(3) 0.2388(4) 0.2860(3) 0.0260(9) Uani 1 1 d .
C25 C 0.7970(3) 0.3246(4) 0.2560(3) 0.0281(10) Uani 1 1 d .
C26 C 0.8536(4) 0.4319(4) 0.3252(3) 0.0319(10) Uani 1 1 d .
H26 H 0.8934 0.4496 0.3916 0.038 Uiso 1 1 calc R
C27 C 0.8528(4) 0.5128(4) 0.2988(4) 0.0357(11) Uani 1 1 d .
H27 H 0.8905 0.5860 0.3469 0.043 Uiso 1 1 calc R
C28 C 0.7961(4) 0.4863(4) 0.2009(4) 0.0350(11) Uani 1 1 d .
H28 H 0.7966 0.5416 0.1820 0.042 Uiso 1 1 calc R
C29 C 0.7394(4) 0.3809(4) 0.1312(4) 0.0367(11) Uani 1 1 d .
H29 H 0.7013 0.3636 0.0645 0.044 Uiso 1 1 calc R
C30 C 0.7378(4) 0.2996(4) 0.1583(3) 0.0345(11) Uani 1 1 d .
H30 H 0.6967 0.2272 0.1107 0.041 Uiso 1 1 calc R
C31 C 0.7784(3) 0.1433(4) 0.5606(3) 0.0233(9) Uani 1 1 d .
C32 C 0.6777(3) 0.2722(4) 0.5958(3) 0.0259(9) Uani 1 1 d .
C33 C 0.5880(4) 0.3111(4) 0.6340(3) 0.0294(10) Uani 1 1 d .
C34 C 0.5996(4) 0.4211(4) 0.6961(3) 0.0305(10) Uani 1 1 d .
H34 H 0.6637 0.4736 0.7108 0.037 Uiso 1 1 calc R
C35 C 0.5180(5) 0.4533(5) 0.7360(4) 0.0450(13) Uani 1 1 d .
H35 H 0.5271 0.5281 0.7800 0.054 Uiso 1 1 calc R
C36 C 0.4239(5) 0.3793(5) 0.7132(4) 0.0503(14) Uani 1 1 d .
H36 H 0.3673 0.4027 0.7401 0.060 Uiso 1 1 calc R
C37 C 0.4115(4) 0.2707(5) 0.6513(4) 0.0491(14) Uani 1 1 d .
H37 H 0.3455 0.2193 0.6345 0.059 Uiso 1 1 calc R
C38 C 0.4940(4) 0.2361(4) 0.6133(4) 0.0356(11) Uani 1 1 d .
H38 H 0.4863 0.1607 0.5730 0.043 Uiso 1 1 calc R
C39 C 0.7568(3) 0.3349(4) 0.5786(3) 0.0238(9) Uani 1 1 d .
C40 C 0.7421(3) 0.4293(4) 0.5620(3) 0.0249(9) Uani 1 1 d .
C41 C 0.8331(4) 0.5149(4) 0.5983(3) 0.0307(10) Uani 1 1 d .
H41 H 0.9026 0.5170 0.6397 0.037 Uiso 1 1 calc R
C42 C 0.8229(4) 0.5978(4) 0.5743(4) 0.0372(11) Uani 1 1 d .
H42 H 0.8861 0.6556 0.5979 0.045 Uiso 1 1 calc R
C43 C 0.7215(4) 0.5967(4) 0.5164(4) 0.0374(11) Uani 1 1 d .
H43 H 0.7148 0.6539 0.5004 0.045 Uiso 1 1 calc R
C44 C 0.6305(4) 0.5131(4) 0.4820(4) 0.0397(12) Uani 1 1 d .
H44 H 0.5604 0.5128 0.4428 0.048 Uiso 1 1 calc R
C45 C 0.6402(4) 0.4287(4) 0.5041(3) 0.0316(10) Uani 1 1 d .
H45 H 0.5771 0.3705 0.4797 0.038 Uiso 1 1 calc R
C46 C 0.3712(5) 0.0103(5) 0.3374(4) 0.0471(13) Uani 1 1 d .
N1 N 0.9858(3) -0.1272(3) 0.2347(2) 0.0249(8) Uani 1 1 d .
N2 N 1.0083(3) -0.1238(3) 0.1580(3) 0.0282(8) Uani 1 1 d .
N3 N 0.8723(3) -0.3055(3) 0.1290(2) 0.0260(8) Uani 1 1 d .
N4 N 0.8260(3) 0.0800(3) 0.3369(3) 0.0261(8) Uani 1 1 d .
N5 N 0.7231(3) 0.0781(3) 0.2865(3) 0.0305(9) Uani 1 1 d .
N6 N 0.9028(3) 0.2416(3) 0.3389(3) 0.0265(8) Uani 1 1 d .
N7 N 0.8656(3) 0.2135(3) 0.5708(2) 0.0240(7) Uani 1 1 d .
N8 N 0.8519(3) 0.3077(3) 0.5744(3) 0.0260(8) Uani 1 1 d .
N9 N 0.6875(3) 0.1732(3) 0.5802(3) 0.0260(8) Uani 1 1 d .
Cl1 Cl 0.28862(11) -0.10221(13) 0.22435(11) 0.0582(4) Uani 1 1 d .
Cl2 Cl 0.51102(10) 0.02903(13) 0.34629(10) 0.0545(4) Uani 1 1 d .
Cl3 Cl 0.32445(16) 0.12794(15) 0.35159(13) 0.0731(5) Uani 1 1 d .
H46 H 0.370(4) -0.004(4) 0.391(4) 0.038(13) Uiso 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
N4 Cu1 S1 129.45(11) . .
N4 Cu1 S3 114.41(11) . .
S1 Cu1 S3 111.79(4) . .
N1 Cu2 S2 125.63(10) . .
N1 Cu2 S3 124.15(11) . 2_756
S2 Cu2 S3 106.70(4) . 2_756
N7 Cu3 S1 125.53(10) . 2_756
N7 Cu3 S2 110.94(10) . .
S1 Cu3 S2 117.45(4) 2_756 .
C1 S1 Cu3 104.54(13) . 2_756
C1 S1 Cu1 106.23(15) . .
Cu3 S1 Cu1 88.64(4) 2_756 .
C16 S2 Cu2 107.31(15) . .
C16 S2 Cu3 99.01(13) . .
Cu2 S2 Cu3 93.24(4) . .
C31 S3 Cu2 106.97(14) . 2_756
C31 S3 Cu1 101.98(13) . .
Cu2 S3 Cu1 100.08(4) 2_756 .
N3 C1 N1 123.9(4) . .
N3 C1 S1 117.7(3) . .
N1 C1 S1 118.4(3) . .
N2 C2 C9 119.7(4) . .
N2 C2 C3 115.1(4) . .
C9 C2 C3 125.1(4) . .
C8 C3 C4 119.8(4) . .
C8 C3 C2 119.5(4) . .
C4 C3 C2 120.4(4) . .
C3 C4 C5 120.1(5) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 C6 119.2(5) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C7 C6 C5 120.9(4) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C6 C7 C8 119.7(5) . .
C6 C7 H7 120.2 . .
C8 C7 H7 120.2 . .
C3 C8 C7 120.3(5) . .
C3 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
N3 C9 C2 117.8(4) . .
N3 C9 C10 115.5(4) . .
C2 C9 C10 126.6(4) . .
C11 C10 C15 119.3(4) . .
C11 C10 C9 121.0(4) . .
C15 C10 C9 119.4(4) . .
C12 C11 C10 120.2(4) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C13 C12 C11 120.0(4) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 120.0(5) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 120.2(4) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C10 120.1(4) . .
C14 C15 H15 119.9 . .
C10 C15 H15 119.9 . .
N4 C16 N6 124.3(4) . .
N4 C16 S2 118.1(3) . .
N6 C16 S2 117.6(3) . .
N5 C17 C24 119.6(4) . .
N5 C17 C18 114.4(4) . .
C24 C17 C18 126.0(4) . .
C19 C18 C23 119.2(4) . .
C19 C18 C17 120.0(4) . .
C23 C18 C17 120.6(4) . .
C18 C19 C20 120.3(5) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C21 C20 C19 120.4(5) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 120.8(4) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C21 C22 C23 119.4(5) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C18 C23 C22 119.9(5) . .
C18 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
N6 C24 C17 119.8(4) . .
N6 C24 C25 116.0(4) . .
C17 C24 C25 124.2(4) . .
C26 C25 C30 118.9(4) . .
C26 C25 C24 119.7(4) . .
C30 C25 C24 121.4(4) . .
C27 C26 C25 121.1(4) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C26 C27 C28 119.3(5) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C29 C28 C27 120.7(4) . .
C29 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C28 C29 C30 120.0(4) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C25 119.9(5) . .
C29 C30 H30 120.0 . .
C25 C30 H30 120.0 . .
N7 C31 N9 122.5(4) . .
N7 C31 S3 117.3(3) . .
N9 C31 S3 120.2(3) . .
N9 C32 C39 118.2(4) . .
N9 C32 C33 117.0(4) . .
C39 C32 C33 124.7(4) . .
C38 C33 C34 119.2(4) . .
C38 C33 C32 119.3(4) . .
C34 C33 C32 121.4(4) . .
C35 C34 C33 119.7(4) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
C36 C35 C34 120.9(5) . .
C36 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C35 C36 C37 119.7(5) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C36 C37 C38 120.4(5) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C37 C38 C33 120.0(5) . .
C37 C38 H38 120.0 . .
C33 C38 H38 120.0 . .
N8 C39 C32 119.2(4) . .
N8 C39 C40 114.7(3) . .
C32 C39 C40 126.1(4) . .
C41 C40 C45 119.6(4) . .
C41 C40 C39 119.5(4) . .
C45 C40 C39 120.7(4) . .
C40 C41 C42 120.0(4) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C43 C42 C41 120.3(4) . .
C43 C42 H42 119.8 . .
C41 C42 H42 119.8 . .
C44 C43 C42 119.8(4) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C43 C44 C45 120.3(4) . .
C43 C44 H44 119.8 . .
C45 C44 H44 119.8 . .
C40 C45 C44 119.9(4) . .
C40 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
Cl2 C46 Cl1 110.8(3) . .
Cl2 C46 Cl3 111.0(3) . .
Cl1 C46 Cl3 110.5(3) . .
Cl2 C46 H46 104(3) . .
Cl1 C46 H46 109(3) . .
Cl3 C46 H46 111(3) . .
N2 N1 C1 117.5(3) . .
N2 N1 Cu2 122.3(3) . .
C1 N1 Cu2 120.1(3) . .
C2 N2 N1 119.9(4) . .
C1 N3 C9 117.4(4) . .
C16 N4 N5 119.1(3) . .
C16 N4 Cu1 121.5(3) . .
N5 N4 Cu1 118.9(3) . .
C17 N5 N4 119.6(4) . .
C24 N6 C16 117.4(4) . .
N8 N7 C31 119.0(3) . .
N8 N7 Cu3 120.5(3) . .
C31 N7 Cu3 120.2(3) . .
C39 N8 N7 119.5(3) . .
C32 N9 C31 117.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.994(3) .
Cu1 S1 2.2360(12) .
Cu1 S3 2.2735(11) .
Cu2 N1 1.977(4) .
Cu2 S2 2.2456(13) .
Cu2 S3 2.2555(11) 2_756
Cu3 N7 1.996(3) .
Cu3 S1 2.2161(11) 2_756
Cu3 S2 2.2487(11) .
S1 C1 1.761(4) .
S1 Cu3 2.2161(11) 2_756
S2 C16 1.760(4) .
S3 C31 1.751(4) .
S3 Cu2 2.2555(11) 2_756
C1 N3 1.333(6) .
C1 N1 1.341(5) .
C2 N2 1.328(6) .
C2 C9 1.421(6) .
C2 C3 1.496(6) .
C3 C8 1.382(6) .
C3 C4 1.388(7) .
C4 C5 1.392(6) .
C4 H4 0.9500 .
C5 C6 1.400(8) .
C5 H5 0.9500 .
C6 C7 1.358(8) .
C6 H6 0.9500 .
C7 C8 1.401(6) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 N3 1.345(5) .
C9 C10 1.478(6) .
C10 C11 1.389(6) .
C10 C15 1.393(6) .
C11 C12 1.387(7) .
C11 H11 0.9500 .
C12 C13 1.375(7) .
C12 H12 0.9500 .
C13 C14 1.387(7) .
C13 H13 0.9500 .
C14 C15 1.376(7) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 N4 1.340(5) .
C16 N6 1.343(5) .
C17 N5 1.342(6) .
C17 C24 1.425(6) .
C17 C18 1.481(6) .
C18 C19 1.385(7) .
C18 C23 1.397(7) .
C19 C20 1.392(6) .
C19 H19 0.9500 .
C20 C21 1.363(8) .
C20 H20 0.9500 .
C21 C22 1.383(8) .
C21 H21 0.9500 .
C22 C23 1.401(6) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 N6 1.329(5) .
C24 C25 1.482(6) .
C25 C26 1.392(6) .
C25 C30 1.402(6) .
C26 C27 1.376(6) .
C26 H26 0.9500 .
C27 C28 1.392(7) .
C27 H27 0.9500 .
C28 C29 1.375(7) .
C28 H28 0.9500 .
C29 C30 1.389(6) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 N7 1.340(5) .
C31 N9 1.343(5) .
C32 N9 1.332(6) .
C32 C39 1.433(6) .
C32 C33 1.479(6) .
C33 C38 1.383(6) .
C33 C34 1.393(6) .
C34 C35 1.375(7) .
C34 H34 0.9500 .
C35 C36 1.364(8) .
C35 H35 0.9500 .
C36 C37 1.375(8) .
C36 H36 0.9500 .
C37 C38 1.377(7) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 N8 1.324(5) .
C39 C40 1.487(6) .
C40 C41 1.380(6) .
C40 C45 1.386(6) .
C41 C42 1.386(6) .
C41 H41 0.9500 .
C42 C43 1.380(7) .
C42 H42 0.9500 .
C43 C44 1.371(7) .
C43 H43 0.9500 .
C44 C45 1.389(6) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 Cl2 1.744(6) .
C46 Cl1 1.746(6) .
C46 Cl3 1.763(6) .
C46 H46 0.96(5) .
N1 N2 1.340(5) .
N4 N5 1.345(5) .
N7 N8 1.336(5) .
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
N4 Cu1 S1 C1 30.83(19) . .
S3 Cu1 S1 C1 -174.32(14) . .
N4 Cu1 S1 Cu3 135.59(13) . 2_756
S3 Cu1 S1 Cu3 -69.56(5) . 2_756
N1 Cu2 S2 C16 31.70(18) . .
S3 Cu2 S2 C16 -168.89(14) 2_756 .
N1 Cu2 S2 Cu3 132.19(12) . .
S3 Cu2 S2 Cu3 -68.40(5) 2_756 .
N7 Cu3 S2 C16 -16.36(19) . .
S1 Cu3 S2 C16 -170.51(15) 2_756 .
N7 Cu3 S2 Cu2 -124.47(12) . .
S1 Cu3 S2 Cu2 81.39(5) 2_756 .
N4 Cu1 S3 C31 -16.06(18) . .
S1 Cu1 S3 C31 -174.93(14) . .
N4 Cu1 S3 Cu2 -125.98(12) . 2_756
S1 Cu1 S3 Cu2 75.15(5) . 2_756
Cu3 S1 C1 N3 119.3(3) 2_756 .
Cu1 S1 C1 N3 -147.8(3) . .
Cu3 S1 C1 N1 -58.7(3) 2_756 .
Cu1 S1 C1 N1 34.2(3) . .
N2 C2 C3 C8 -138.2(5) . .
C9 C2 C3 C8 37.8(7) . .
N2 C2 C3 C4 35.7(6) . .
C9 C2 C3 C4 -148.3(5) . .
C8 C3 C4 C5 -0.1(7) . .
C2 C3 C4 C5 -174.0(5) . .
C3 C4 C5 C6 1.7(8) . .
C4 C5 C6 C7 -2.0(8) . .
C5 C6 C7 C8 0.7(8) . .
C4 C3 C8 C7 -1.2(7) . .
C2 C3 C8 C7 172.8(4) . .
C6 C7 C8 C3 0.9(8) . .
N2 C2 C9 N3 17.7(6) . .
C3 C2 C9 N3 -158.2(4) . .
N2 C2 C9 C10 -158.2(4) . .
C3 C2 C9 C10 25.9(6) . .
N3 C9 C10 C11 -149.8(4) . .
C2 C9 C10 C11 26.2(6) . .
N3 C9 C10 C15 24.8(5) . .
C2 C9 C10 C15 -159.2(4) . .
C15 C10 C11 C12 -1.4(6) . .
C9 C10 C11 C12 173.3(4) . .
C10 C11 C12 C13 -0.4(6) . .
C11 C12 C13 C14 2.3(6) . .
C12 C13 C14 C15 -2.4(6) . .
C13 C14 C15 C10 0.6(6) . .
C11 C10 C15 C14 1.3(6) . .
C9 C10 C15 C14 -173.5(4) . .
Cu2 S2 C16 N4 37.1(4) . .
Cu3 S2 C16 N4 -59.1(3) . .
Cu2 S2 C16 N6 -142.1(3) . .
Cu3 S2 C16 N6 121.6(3) . .
N5 C17 C18 C19 -43.5(6) . .
C24 C17 C18 C19 137.3(5) . .
N5 C17 C18 C23 131.1(4) . .
C24 C17 C18 C23 -48.0(6) . .
C23 C18 C19 C20 -1.0(7) . .
C17 C18 C19 C20 173.7(4) . .
C18 C19 C20 C21 -0.1(7) . .
C19 C20 C21 C22 0.1(7) . .
C20 C21 C22 C23 1.0(7) . .
C19 C18 C23 C22 2.2(6) . .
C17 C18 C23 C22 -172.5(4) . .
C21 C22 C23 C18 -2.2(7) . .
N5 C17 C24 N6 -4.3(7) . .
C18 C17 C24 N6 174.8(4) . .
N5 C17 C24 C25 175.6(4) . .
C18 C17 C24 C25 -5.3(7) . .
N6 C24 C25 C26 -45.0(6) . .
C17 C24 C25 C26 135.0(5) . .
N6 C24 C25 C30 133.5(4) . .
C17 C24 C25 C30 -46.5(6) . .
C30 C25 C26 C27 -0.4(7) . .
C24 C25 C26 C27 178.1(4) . .
C25 C26 C27 C28 -1.2(7) . .
C26 C27 C28 C29 1.3(7) . .
C27 C28 C29 C30 0.3(7) . .
C28 C29 C30 C25 -2.0(7) . .
C26 C25 C30 C29 2.0(7) . .
C24 C25 C30 C29 -176.4(4) . .
Cu2 S3 C31 N7 56.9(3) 2_756 .
Cu1 S3 C31 N7 -47.7(3) . .
Cu2 S3 C31 N9 -123.5(3) 2_756 .
Cu1 S3 C31 N9 131.9(3) . .
N9 C32 C33 C38 -26.9(6) . .
C39 C32 C33 C38 155.8(4) . .
N9 C32 C33 C34 148.5(4) . .
C39 C32 C33 C34 -28.8(6) . .
C38 C33 C34 C35 0.2(6) . .
C32 C33 C34 C35 -175.2(4) . .
C33 C34 C35 C36 -2.0(7) . .
C34 C35 C36 C37 1.4(8) . .
C35 C36 C37 C38 1.0(9) . .
C36 C37 C38 C33 -2.8(8) . .
C34 C33 C38 C37 2.2(7) . .
C32 C33 C38 C37 177.7(4) . .
N9 C32 C39 N8 -18.0(6) . .
C33 C32 C39 N8 159.3(4) . .
N9 C32 C39 C40 160.4(4) . .
C33 C32 C39 C40 -22.3(6) . .
N8 C39 C40 C41 -36.5(6) . .
C32 C39 C40 C41 145.0(4) . .
N8 C39 C40 C45 138.6(4) . .
C32 C39 C40 C45 -40.0(6) . .
C45 C40 C41 C42 -2.0(7) . .
C39 C40 C41 C42 173.2(4) . .
C40 C41 C42 C43 1.7(7) . .
C41 C42 C43 C44 -0.3(7) . .
C42 C43 C44 C45 -0.8(7) . .
C41 C40 C45 C44 0.8(7) . .
C39 C40 C45 C44 -174.2(4) . .
C43 C44 C45 C40 0.6(7) . .
N3 C1 N1 N2 19.5(6) . .
S1 C1 N1 N2 -162.6(3) . .
N3 C1 N1 Cu2 -163.8(3) . .
S1 C1 N1 Cu2 14.0(4) . .
S2 Cu2 N1 N2 62.2(3) . .
S3 Cu2 N1 N2 -93.8(3) 2_756 .
S2 Cu2 N1 C1 -114.3(3) . .
S3 Cu2 N1 C1 89.7(3) 2_756 .
C9 C2 N2 N1 -8.7(6) . .
C3 C2 N2 N1 167.6(4) . .
C1 N1 N2 C2 -9.1(5) . .
Cu2 N1 N2 C2 174.3(3) . .
N1 C1 N3 C9 -10.2(6) . .
S1 C1 N3 C9 171.9(3) . .
C2 C9 N3 C1 -8.2(5) . .
C10 C9 N3 C1 168.2(3) . .
N6 C16 N4 N5 -2.3(6) . .
S2 C16 N4 N5 178.5(3) . .
N6 C16 N4 Cu1 -173.8(3) . .
S2 C16 N4 Cu1 6.9(5) . .
S1 Cu1 N4 C16 -107.2(3) . .
S3 Cu1 N4 C16 98.5(3) . .
S1 Cu1 N4 N5 81.2(3) . .
S3 Cu1 N4 N5 -73.1(3) . .
C24 C17 N5 N4 1.9(6) . .
C18 C17 N5 N4 -177.3(4) . .
C16 N4 N5 C17 1.3(6) . .
Cu1 N4 N5 C17 173.1(3) . .
C17 C24 N6 C16 3.4(6) . .
C25 C24 N6 C16 -176.6(4) . .
N4 C16 N6 C24 -0.1(6) . .
S2 C16 N6 C24 179.1(3) . .
N9 C31 N7 N8 -18.3(6) . .
S3 C31 N7 N8 161.3(3) . .
N9 C31 N7 Cu3 168.8(3) . .
S3 C31 N7 Cu3 -11.6(4) . .
S1 Cu3 N7 N8 93.7(3) 2_756 .
S2 Cu3 N7 N8 -57.9(3) . .
S1 Cu3 N7 C31 -93.5(3) 2_756 .
S2 Cu3 N7 C31 114.9(3) . .
C32 C39 N8 N7 10.3(6) . .
C40 C39 N8 N7 -168.3(3) . .
C31 N7 N8 C39 7.2(5) . .
Cu3 N7 N8 C39 -179.9(3) . .
C39 C32 N9 C31 7.7(6) . .
C33 C32 N9 C31 -169.8(4) . .
N7 C31 N9 C32 10.2(6) . .
S3 C31 N9 C32 -169.4(3) . .
