#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:03:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179275 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/95/4319578.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_4319578
loop_
_publ_author_name
'Ramalingam Balamurugan'
'Mallayan Palaniandavar'
'R. Srinivasa Gopalan'
_publ_section_title
;
 Trigonal Planar Copper(I) Complex: Synthesis, Structure, and Spectra of a
 Redox Pair of Novel Copper(II/I) Complexes of Tridentate
 Bis(benzimidazol-2'-yl) Ligand Framework as Models for Electron-Transfer
 Copper Proteins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2246
_journal_page_last               2255
_journal_paper_doi               10.1021/ic0003372
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C42 H34 Cl2 Cu2 N10 S4'
_chemical_formula_sum            'C21 H17 Cl Cu N5 S2'
_chemical_formula_weight         502.50
_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
_cell_angle_alpha                99.029(15)
_cell_angle_beta                 94.65(2)
_cell_angle_gamma                89.872(14)
_cell_formula_units_Z            4
_cell_length_a                   8.4268(14)
_cell_length_b                   13.525(2)
_cell_length_c                   18.850(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      2
_cell_volume                     2114.7(7)
_computing_data_reduction        'MolEN Programme'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonious CAD4 diffractometer'
_diffrn_measurement_method       'w-20 scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8026
_diffrn_reflns_theta_max         67.95
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    4.618
_exptl_absorpt_correction_T_max  99.74%
_exptl_absorpt_correction_T_min  74.27%
_exptl_absorpt_correction_type   PSI
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.030
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_restrained_S_obs      1.030
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_obs          0.0579
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0859P)²+5.6479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2054
_refine_ls_wR_factor_obs         0.1549
_reflns_number_observed          5829
_reflns_number_total             7478
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0003372_3.cif
_cod_data_source_block           for_[Cu(bbtmp)Cl]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0859P)^2^+5.6479P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0859P)^2^+5.6479P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2114.6(6)
_cod_database_code               4319578
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.47995(9) 0.94497(5) 0.28385(4) 0.0474(2) Uani 1 d . .
Cu2 Cu -0.01813(9) 0.46291(5) 0.28199(4) 0.0476(2) Uani 1 d . .
Cl1 Cl 0.78161(14) 0.96669(8) 0.29497(7) 0.0447(3) Uani 1 d . .
Cl2 Cl 0.28543(14) 0.44802(8) 0.29702(7) 0.0439(3) Uani 1 d . .
S1 S 0.5427(2) 0.69301(10) 0.35200(8) 0.0538(3) Uani 1 d . .
S2 S 0.2794(2) 1.17407(10) 0.35588(7) 0.0518(3) Uani 1 d . .
S3 S -0.2183(2) 0.26384(10) 0.35261(8) 0.0532(3) Uani 1 d . .
S4 S 0.0353(2) 0.74442(9) 0.35136(8) 0.0554(4) Uani 1 d . .
N6 N -0.0577(4) 0.3194(3) 0.2425(2) 0.0377(8) Uani 1 d . .
N7 N -0.0988(5) 0.1557(3) 0.2391(2) 0.0462(10) Uani 1 d . .
N8 N -0.1076(4) 0.5126(3) 0.3836(2) 0.0377(8) Uani 1 d . .
N9 N -0.0743(5) 0.5903(3) 0.2421(2) 0.0399(9) Uani 1 d . .
N10 N -0.1474(5) 0.7446(3) 0.2298(2) 0.0489(11) Uani 1 d . .
N5 N 0.3613(5) 0.6391(3) 0.2308(2) 0.0489(11) Uani 1 d . .
N4 N 0.4224(5) 0.8016(3) 0.2452(2) 0.0405(9) Uani 1 d . .
N1 N 0.4340(5) 1.0709(3) 0.2436(2) 0.0393(9) Uani 1 d . .
N2 N 0.4031(5) 1.2344(3) 0.2436(2) 0.0424(9) Uani 1 d . .
N3 N 0.3922(4) 0.9389(3) 0.3855(2) 0.0391(9) Uani 1 d . .
C1 C 0.5715(7) 1.0403(4) 0.1278(3) 0.0529(13) Uani 1 d . .
C2 C 0.6237(8) 1.0885(5) 0.0746(3) 0.065(2) Uani 1 d . .
C3 C 0.6073(8) 1.1914(5) 0.0767(4) 0.069(2) Uani 1 d . .
C4 C 0.5383(7) 1.2488(4) 0.1314(4) 0.0593(15) Uani 1 d . .
C5 C 0.4827(6) 1.2001(4) 0.1840(3) 0.0436(11) Uani 1 d . .
C6 C 0.5001(6) 1.0976(3) 0.1830(3) 0.0389(10) Uani 1 d . .
C7 C 0.3764(5) 1.1541(3) 0.2767(3) 0.0388(10) Uani 1 d . .
C8 C 0.1839(6) 1.0534(4) 0.3542(3) 0.0502(13) Uani 1 d . .
C9 C 0.2638(6) 0.9911(4) 0.4066(3) 0.0439(11) Uani 1 d . .
C10 C 0.2063(7) 0.9879(4) 0.4727(3) 0.0583(15) Uani 1 d . .
C11 C 0.2745(8) 0.9259(5) 0.5166(3) 0.062(2) Uani 1 d . .
C12 C 0.3999(7) 0.8676(4) 0.4939(3) 0.0545(13) Uani 1 d . .
C13 C 0.4573(6) 0.8761(4) 0.4279(3) 0.0412(11) Uani 1 d . .
C14 C 0.5962(6) 0.8165(4) 0.4009(3) 0.0463(12) Uani 1 d . .
C15 C 0.4396(6) 0.7173(3) 0.2726(3) 0.0402(11) Uani 1 d . .
C16 C 0.2851(6) 0.6740(4) 0.1721(3) 0.0439(11) Uani 1 d . .
C17 C 0.1860(7) 0.6282(4) 0.1142(3) 0.0576(14) Uani 1 d . .
C18 C 0.1263(7) 0.6877(5) 0.0664(3) 0.064(2) Uani 1 d . .
C19 C 0.1609(7) 0.7909(5) 0.0755(3) 0.0605(15) Uani 1 d . .
C20 C 0.2607(7) 0.8349(4) 0.1334(3) 0.0495(12) Uani 1 d . .
C21 C 0.3241(6) 0.7756(3) 0.1822(3) 0.0403(11) Uani 1 d . .
C22 C 0.0895(7) 0.2998(4) 0.1292(3) 0.0518(13) Uani 1 d . .
C23 C 0.1435(7) 0.2293(5) 0.0766(3) 0.061(2) Uani 1 d . .
C24 C 0.1191(8) 0.1280(5) 0.0755(4) 0.069(2) Uani 1 d . .
C25 C 0.0396(7) 0.0930(4) 0.1270(4) 0.061(2) Uani 1 d . .
C26 C -0.0151(6) 0.1637(4) 0.1801(3) 0.0453(11) Uani 1 d . .
C27 C 0.0083(5) 0.2666(3) 0.1828(3) 0.0390(10) Uani 1 d . .
C28 C -0.1212(5) 0.2488(3) 0.2735(3) 0.0398(10) Uani 1 d . .
C29 C -0.3120(6) 0.3845(4) 0.3521(3) 0.0529(13) Uani 1 d . .
C30 C -0.2344(6) 0.4673(4) 0.4045(3) 0.0423(11) Uani 1 d . .
C31 C -0.2922(7) 0.4986(4) 0.4712(3) 0.0580(15) Uani 1 d . .
C32 C -0.2236(8) 0.5786(5) 0.5155(3) 0.063(2) Uani 1 d . .
C33 C -0.0992(7) 0.6287(4) 0.4931(3) 0.0523(13) Uani 1 d . .
C34 C -0.0429(6) 0.5931(3) 0.4270(3) 0.0414(11) Uani 1 d . .
C35 C 0.0941(6) 0.6421(4) 0.4009(3) 0.0478(12) Uani 1 d . .
C36 C -0.0662(6) 0.6852(3) 0.2716(3) 0.0420(11) Uani 1 d . .
C37 C -0.2151(6) 0.6843(4) 0.1697(3) 0.0437(11) Uani 1 d . .
C38 C -0.1696(6) 0.5881(3) 0.1778(3) 0.0422(11) Uani 1 d . .
C39 C -0.3096(7) 0.7059(4) 0.1104(4) 0.0599(15) Uani 1 d . .
C40 C -0.3556(8) 0.6269(5) 0.0595(4) 0.067(2) Uani 1 d . .
C41 C -0.3119(8) 0.5290(5) 0.0661(3) 0.065(2) Uani 1 d . .
C42 C -0.2187(7) 0.5083(4) 0.1252(3) 0.0533(13) Uani 1 d . .
H1 H 0.5733 0.9737 0.1242 0.050 Uiso 1 d . .
H2 H 0.6551 1.0566 0.0307 0.050 Uiso 1 d . .
H3 H 0.6505 1.2229 0.0379 0.050 Uiso 1 d . .
H4 H 0.5325 1.3170 0.1342 0.050 Uiso 1 d . .
H5 H 0.3745 1.2900 0.2608 0.050 Uiso 1 d . .
H6 H 0.0741 1.0652 0.3696 0.050 Uiso 1 d . .
H7 H 0.1845 1.0140 0.3113 0.050 Uiso 1 d . .
H8 H 0.1285 1.0333 0.4875 0.050 Uiso 1 d . .
H9 H 0.2536 0.9301 0.5601 0.050 Uiso 1 d . .
H10 H 0.4571 0.8225 0.5236 0.050 Uiso 1 d . .
H11 H 0.6615 0.7979 0.4384 0.050 Uiso 1 d . .
H12 H 0.6634 0.8528 0.3748 0.050 Uiso 1 d . .
H13 H 0.3517 0.5903 0.2417 0.050 Uiso 1 d . .
H14 H 0.1590 0.5547 0.1068 0.050 Uiso 1 d . .
H15 H 0.0587 0.6606 0.0288 0.050 Uiso 1 d . .
H16 H 0.1092 0.8265 0.0391 0.050 Uiso 1 d . .
H17 H 0.2802 0.9016 0.1438 0.050 Uiso 1 d . .
H18 H 0.1112 0.3664 0.1341 0.050 Uiso 1 d . .
H19 H 0.1850 0.2451 0.0433 0.050 Uiso 1 d . .
H20 H 0.1540 0.0881 0.0382 0.050 Uiso 1 d . .
H21 H 0.0168 0.0218 0.1227 0.050 Uiso 1 d . .
H22 H -0.1435 0.1006 0.2467 0.050 Uiso 1 d . .
H23 H -0.3171 0.3985 0.3021 0.050 Uiso 1 d . .
H24 H -0.4140 0.3729 0.3653 0.050 Uiso 1 d . .
H25 H -0.3803 0.4604 0.4875 0.050 Uiso 1 d . .
H26 H -0.2673 0.5910 0.5573 0.050 Uiso 1 d . .
H27 H -0.0472 0.6906 0.5218 0.050 Uiso 1 d . .
H28 H 0.1546 0.6845 0.4336 0.050 Uiso 1 d . .
H29 H 0.1494 0.5905 0.3715 0.050 Uiso 1 d . .
H30 H -0.1457 0.8025 0.2446 0.050 Uiso 1 d . .
H31 H -0.3374 0.7716 0.1084 0.050 Uiso 1 d . .
H32 H -0.4123 0.6360 0.0185 0.050 Uiso 1 d . .
H33 H -0.3405 0.4747 0.0290 0.050 Uiso 1 d . .
H34 H -0.1925 0.4500 0.1272 0.050 Uiso 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
_geom_angle_publ_flag
N1 Cu1 N4 131.4(2) . . ?
N1 Cu1 N3 115.4(2) . . ?
N4 Cu1 N3 93.7(2) . . ?
N1 Cu1 Cl1 95.55(12) . . ?
N4 Cu1 Cl1 109.53(12) . . ?
N3 Cu1 Cl1 111.39(12) . . ?
N6 Cu2 N9 132.2(2) . . ?
N6 Cu2 N8 115.4(2) . . ?
N9 Cu2 N8 94.52(15) . . ?
N6 Cu2 Cl2 95.19(12) . . ?
N9 Cu2 Cl2 109.04(12) . . ?
N8 Cu2 Cl2 110.06(11) . . ?
C15 S1 C14 103.9(2) . . ?
C7 S2 C8 101.9(2) . . ?
C28 S3 C29 102.3(2) . . ?
C36 S4 C35 104.5(2) . . ?
C28 N6 C27 104.2(4) . . ?
C28 N6 Cu2 128.6(3) . . ?
C27 N6 Cu2 125.7(3) . . ?
C28 N7 C26 107.6(4) . . ?
C34 N8 C30 118.6(4) . . ?
C34 N8 Cu2 120.3(3) . . ?
C30 N8 Cu2 121.1(3) . . ?
C36 N9 C38 105.2(4) . . ?
C36 N9 Cu2 132.1(4) . . ?
C38 N9 Cu2 121.2(3) . . ?
C36 N10 C37 107.9(4) . . ?
C15 N5 C16 107.8(4) . . ?
C15 N4 C21 104.6(4) . . ?
C15 N4 Cu1 133.1(4) . . ?
C21 N4 Cu1 121.5(3) . . ?
C7 N1 C6 105.2(4) . . ?
C7 N1 Cu1 127.3(3) . . ?
C6 N1 Cu1 125.1(3) . . ?
C7 N2 C5 107.1(4) . . ?
C13 N3 C9 118.3(4) . . ?
C13 N3 Cu1 120.0(3) . . ?
C9 N3 Cu1 121.5(3) . . ?
C6 C1 C2 117.4(5) . . ?
C1 C2 C3 121.8(5) . . ?
C4 C3 C2 121.2(5) . . ?
C3 C4 C5 117.0(5) . . ?
N2 C5 C4 131.6(5) . . ?
N2 C5 C6 106.1(4) . . ?
C4 C5 C6 122.3(5) . . ?
C1 C6 C5 120.3(5) . . ?
C1 C6 N1 130.9(4) . . ?
C5 C6 N1 108.8(4) . . ?
N1 C7 N2 112.7(4) . . ?
N1 C7 S2 129.1(4) . . ?
N2 C7 S2 118.1(3) . . ?
C9 C8 S2 114.0(4) . . ?
N3 C9 C10 121.8(5) . . ?
N3 C9 C8 116.9(4) . . ?
C10 C9 C8 121.2(5) . . ?
C11 C10 C9 119.8(5) . . ?
C10 C11 C12 119.0(5) . . ?
C11 C12 C13 119.1(5) . . ?
N3 C13 C12 121.8(5) . . ?
N3 C13 C14 116.6(4) . . ?
C12 C13 C14 121.6(5) . . ?
C13 C14 S1 113.9(4) . . ?
N4 C15 N5 112.5(5) . . ?
N4 C15 S1 130.8(4) . . ?
N5 C15 S1 116.7(3) . . ?
N5 C16 C17 132.6(5) . . ?
N5 C16 C21 104.7(4) . . ?
C17 C16 C21 122.7(5) . . ?
C18 C17 C16 116.7(5) . . ?
C17 C18 C19 122.2(6) . . ?
C20 C19 C18 120.1(5) . . ?
C19 C20 C21 118.6(5) . . ?
C20 C21 N4 129.9(5) . . ?
C20 C21 C16 119.7(5) . . ?
N4 C21 C16 110.4(4) . . ?
C23 C22 C27 118.0(5) . . ?
C22 C23 C24 121.9(5) . . ?
C25 C24 C23 121.6(5) . . ?
C24 C25 C26 116.8(5) . . ?
C25 C26 N7 132.3(5) . . ?
C25 C26 C27 122.9(5) . . ?
N7 C26 C27 104.8(4) . . ?
N6 C27 C22 131.0(4) . . ?
N6 C27 C26 110.2(4) . . ?
C22 C27 C26 118.9(5) . . ?
N6 C28 N7 113.2(4) . . ?
N6 C28 S3 128.0(4) . . ?
N7 C28 S3 118.7(3) . . ?
C30 C29 S3 114.4(4) . . ?
N8 C30 C31 121.3(5) . . ?
N8 C30 C29 117.0(4) . . ?
C31 C30 C29 121.6(5) . . ?
C32 C31 C30 119.6(5) . . ?
C31 C32 C33 119.5(5) . . ?
C32 C33 C34 118.8(5) . . ?
N8 C34 C33 122.1(5) . . ?
N8 C34 C35 116.7(4) . . ?
C33 C34 C35 121.3(5) . . ?
C34 C35 S4 113.3(3) . . ?
N9 C36 N10 111.9(5) . . ?
N9 C36 S4 130.9(4) . . ?
N10 C36 S4 117.1(4) . . ?
N10 C37 C38 105.3(4) . . ?
N10 C37 C39 131.8(5) . . ?
C38 C37 C39 123.0(5) . . ?
C37 C38 C42 119.8(5) . . ?
C37 C38 N9 109.7(4) . . ?
C42 C38 N9 130.4(4) . . ?
C40 C39 C37 116.2(5) . . ?
C39 C40 C41 122.2(6) . . ?
C42 C41 C40 121.2(6) . . ?
C41 C42 C38 117.6(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
Cu1 N1 1.996(4) . ?
Cu1 N4 2.008(4) . ?
Cu1 N3 2.123(4) . ?
Cu1 Cl1 2.5475(15) . ?
Cu2 N6 1.986(4) . ?
Cu2 N9 2.026(4) . ?
Cu2 N8 2.125(4) . ?
Cu2 Cl2 2.5617(15) . ?
S1 C15 1.746(5) . ?
S1 C14 1.815(6) . ?
S2 C7 1.743(5) . ?
S2 C8 1.816(6) . ?
S3 C28 1.743(5) . ?
S3 C29 1.812(6) . ?
S4 C36 1.746(6) . ?
S4 C35 1.833(5) . ?
N6 C28 1.329(6) . ?
N6 C27 1.390(6) . ?
N7 C28 1.343(6) . ?
N7 C26 1.382(7) . ?
N8 C34 1.343(6) . ?
N8 C30 1.349(6) . ?
N9 C36 1.316(6) . ?
N9 C38 1.394(7) . ?
N10 C36 1.358(6) . ?
N10 C37 1.371(7) . ?
N5 C15 1.353(7) . ?
N5 C16 1.381(7) . ?
N4 C15 1.326(6) . ?
N4 C21 1.389(6) . ?
N1 C7 1.311(6) . ?
N1 C6 1.407(6) . ?
N2 C7 1.362(6) . ?
N2 C5 1.373(6) . ?
N3 C13 1.342(6) . ?
N3 C9 1.343(6) . ?
C1 C6 1.375(7) . ?
C1 C2 1.378(8) . ?
C2 C3 1.393(9) . ?
C3 C4 1.360(9) . ?
C4 C5 1.385(7) . ?
C5 C6 1.391(6) . ?
C8 C9 1.513(7) . ?
C9 C10 1.380(7) . ?
C10 C11 1.362(9) . ?
C11 C12 1.373(9) . ?
C12 C13 1.392(7) . ?
C13 C14 1.498(7) . ?
C16 C17 1.383(8) . ?
C16 C21 1.393(7) . ?
C17 C18 1.365(9) . ?
C18 C19 1.407(9) . ?
C19 C20 1.378(8) . ?
C20 C21 1.388(7) . ?
C22 C23 1.368(8) . ?
C22 C27 1.394(7) . ?
C23 C24 1.383(9) . ?
C24 C25 1.367(9) . ?
C25 C26 1.378(8) . ?
C26 C27 1.399(7) . ?
C29 C30 1.486(8) . ?
C30 C31 1.390(7) . ?
C31 C32 1.357(9) . ?
C32 C33 1.379(9) . ?
C33 C34 1.384(7) . ?
C34 C35 1.487(7) . ?
C37 C38 1.384(6) . ?
C37 C39 1.387(8) . ?
C38 C42 1.386(8) . ?
C39 C40 1.354(9) . ?
C40 C41 1.395(9) . ?
C41 C42 1.375(8) . ?
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
N9 Cu2 N6 C28 -129.1(4) . . . . ?
N8 Cu2 N6 C28 -5.9(5) . . . . ?
Cl2 Cu2 N6 C28 109.2(4) . . . . ?
N9 Cu2 N6 C27 66.6(4) . . . . ?
N8 Cu2 N6 C27 -170.2(3) . . . . ?
Cl2 Cu2 N6 C27 -55.1(4) . . . . ?
N6 Cu2 N8 C34 156.0(3) . . . . ?
N9 Cu2 N8 C34 -62.4(4) . . . . ?
Cl2 Cu2 N8 C34 49.8(3) . . . . ?
N6 Cu2 N8 C30 -27.1(4) . . . . ?
N9 Cu2 N8 C30 114.5(3) . . . . ?
Cl2 Cu2 N8 C30 -133.3(3) . . . . ?
N6 Cu2 N9 C36 170.0(4) . . . . ?
N8 Cu2 N9 C36 39.3(4) . . . . ?
Cl2 Cu2 N9 C36 -73.7(4) . . . . ?
N6 Cu2 N9 C38 6.3(4) . . . . ?
N8 Cu2 N9 C38 -124.4(3) . . . . ?
Cl2 Cu2 N9 C38 122.6(3) . . . . ?
N1 Cu1 N4 C15 -173.7(4) . . . . ?
N3 Cu1 N4 C15 -44.7(4) . . . . ?
Cl1 Cu1 N4 C15 69.6(4) . . . . ?
N1 Cu1 N4 C21 -5.5(4) . . . . ?
N3 Cu1 N4 C21 123.5(3) . . . . ?
Cl1 Cu1 N4 C21 -122.3(3) . . . . ?
N4 Cu1 N1 C7 131.1(4) . . . . ?
N3 Cu1 N1 C7 10.2(5) . . . . ?
Cl1 Cu1 N1 C7 -106.6(4) . . . . ?
N4 Cu1 N1 C6 -69.1(4) . . . . ?
N3 Cu1 N1 C6 170.0(4) . . . . ?
Cl1 Cu1 N1 C6 53.1(4) . . . . ?
N1 Cu1 N3 C13 -158.2(3) . . . . ?
N4 Cu1 N3 C13 62.0(4) . . . . ?
Cl1 Cu1 N3 C13 -50.6(4) . . . . ?
N1 Cu1 N3 C9 27.1(4) . . . . ?
N4 Cu1 N3 C9 -112.7(4) . . . . ?
Cl1 Cu1 N3 C9 134.6(3) . . . . ?
C6 C1 C2 C3 0.9(10) . . . . ?
C1 C2 C3 C4 -0.2(11) . . . . ?
C2 C3 C4 C5 -1.2(10) . . . . ?
C7 N2 C5 C4 179.7(6) . . . . ?
C7 N2 C5 C6 0.6(5) . . . . ?
C3 C4 C5 N2 -177.0(6) . . . . ?
C3 C4 C5 C6 2.0(9) . . . . ?
C2 C1 C6 C5 -0.1(8) . . . . ?
C2 C1 C6 N1 179.2(5) . . . . ?
N2 C5 C6 C1 177.9(5) . . . . ?
C4 C5 C6 C1 -1.3(8) . . . . ?
N2 C5 C6 N1 -1.6(5) . . . . ?
C4 C5 C6 N1 179.2(5) . . . . ?
C7 N1 C6 C1 -177.4(6) . . . . ?
Cu1 N1 C6 C1 19.2(8) . . . . ?
C7 N1 C6 C5 1.9(5) . . . . ?
Cu1 N1 C6 C5 -161.5(3) . . . . ?
C6 N1 C7 N2 -1.6(5) . . . . ?
Cu1 N1 C7 N2 161.4(3) . . . . ?
C6 N1 C7 S2 -179.6(4) . . . . ?
Cu1 N1 C7 S2 -16.7(7) . . . . ?
C5 N2 C7 N1 0.6(6) . . . . ?
C5 N2 C7 S2 178.9(3) . . . . ?
C8 S2 C7 N1 -29.7(5) . . . . ?
C8 S2 C7 N2 152.3(4) . . . . ?
C7 S2 C8 C9 105.1(4) . . . . ?
C13 N3 C9 C10 5.4(7) . . . . ?
Cu1 N3 C9 C10 -179.7(4) . . . . ?
C13 N3 C9 C8 -174.2(4) . . . . ?
Cu1 N3 C9 C8 0.6(6) . . . . ?
S2 C8 C9 N3 -81.7(5) . . . . ?
S2 C8 C9 C10 98.7(5) . . . . ?
N3 C9 C10 C11 -4.0(9) . . . . ?
C8 C9 C10 C11 175.6(5) . . . . ?
C9 C10 C11 C12 0.0(9) . . . . ?
C10 C11 C12 C13 2.3(9) . . . . ?
C9 N3 C13 C12 -3.0(7) . . . . ?
Cu1 N3 C13 C12 -177.9(4) . . . . ?
C9 N3 C13 C14 177.7(4) . . . . ?
Cu1 N3 C13 C14 2.8(6) . . . . ?
C11 C12 C13 N3 -0.8(8) . . . . ?
C11 C12 C13 C14 178.5(5) . . . . ?
N3 C13 C14 S1 -94.2(5) . . . . ?
C12 C13 C14 S1 86.5(6) . . . . ?
C15 S1 C14 C13 69.0(4) . . . . ?
C21 N4 C15 N5 1.1(5) . . . . ?
Cu1 N4 C15 N5 170.7(3) . . . . ?
C21 N4 C15 S1 -178.3(4) . . . . ?
Cu1 N4 C15 S1 -8.7(7) . . . . ?
C16 N5 C15 N4 -0.9(5) . . . . ?
C16 N5 C15 S1 178.6(3) . . . . ?
C14 S1 C15 N4 10.4(5) . . . . ?
C14 S1 C15 N5 -169.0(4) . . . . ?
C15 N5 C16 C17 -177.9(5) . . . . ?
C15 N5 C16 C21 0.2(5) . . . . ?
N5 C16 C17 C18 177.7(5) . . . . ?
C21 C16 C17 C18 -0.2(8) . . . . ?
C16 C17 C18 C19 -0.9(9) . . . . ?
C17 C18 C19 C20 1.3(9) . . . . ?
C18 C19 C20 C21 -0.6(8) . . . . ?
C19 C20 C21 N4 -177.9(5) . . . . ?
C19 C20 C21 C16 -0.5(7) . . . . ?
C15 N4 C21 C20 176.7(5) . . . . ?
Cu1 N4 C21 C20 5.6(7) . . . . ?
C15 N4 C21 C16 -0.9(5) . . . . ?
Cu1 N4 C21 C16 -172.0(3) . . . . ?
N5 C16 C21 C20 -177.5(4) . . . . ?
C17 C16 C21 C20 0.9(7) . . . . ?
N5 C16 C21 N4 0.4(5) . . . . ?
C17 C16 C21 N4 178.8(5) . . . . ?
C27 C22 C23 C24 0.2(9) . . . . ?
C22 C23 C24 C25 0.0(10) . . . . ?
C23 C24 C25 C26 0.1(10) . . . . ?
C24 C25 C26 N7 179.6(6) . . . . ?
C24 C25 C26 C27 -0.3(9) . . . . ?
C28 N7 C26 C25 179.8(6) . . . . ?
C28 N7 C26 C27 -0.2(5) . . . . ?
C28 N6 C27 C22 179.3(5) . . . . ?
Cu2 N6 C27 C22 -13.4(7) . . . . ?
C28 N6 C27 C26 -1.1(5) . . . . ?
Cu2 N6 C27 C26 166.3(3) . . . . ?
C23 C22 C27 N6 179.3(5) . . . . ?
C23 C22 C27 C26 -0.4(8) . . . . ?
C25 C26 C27 N6 -179.2(5) . . . . ?
N7 C26 C27 N6 0.8(5) . . . . ?
C25 C26 C27 C22 0.5(8) . . . . ?
N7 C26 C27 C22 -179.5(5) . . . . ?
C27 N6 C28 N7 1.0(5) . . . . ?
Cu2 N6 C28 N7 -165.9(3) . . . . ?
C27 N6 C28 S3 178.1(4) . . . . ?
Cu2 N6 C28 S3 11.2(7) . . . . ?
C26 N7 C28 N6 -0.5(6) . . . . ?
C26 N7 C28 S3 -177.9(3) . . . . ?
C29 S3 C28 N6 32.1(5) . . . . ?
C29 S3 C28 N7 -150.9(4) . . . . ?
C28 S3 C29 C30 -105.8(4) . . . . ?
C34 N8 C30 C31 -3.9(7) . . . . ?
Cu2 N8 C30 C31 179.1(4) . . . . ?
C34 N8 C30 C29 174.4(4) . . . . ?
Cu2 N8 C30 C29 -2.6(6) . . . . ?
S3 C29 C30 N8 83.7(5) . . . . ?
S3 C29 C30 C31 -98.0(5) . . . . ?
N8 C30 C31 C32 2.3(8) . . . . ?
C29 C30 C31 C32 -175.9(5) . . . . ?
C30 C31 C32 C33 1.1(9) . . . . ?
C31 C32 C33 C34 -2.8(8) . . . . ?
C30 N8 C34 C33 2.1(7) . . . . ?
Cu2 N8 C34 C33 179.1(4) . . . . ?
C30 N8 C34 C35 -178.5(4) . . . . ?
Cu2 N8 C34 C35 -1.5(5) . . . . ?
C32 C33 C34 N8 1.3(7) . . . . ?
C32 C33 C34 C35 -178.1(5) . . . . ?
N8 C34 C35 S4 92.6(4) . . . . ?
C33 C34 C35 S4 -88.0(5) . . . . ?
C36 S4 C35 C34 -68.6(4) . . . . ?
C38 N9 C36 N10 -1.3(5) . . . . ?
Cu2 N9 C36 N10 -166.9(3) . . . . ?
C38 N9 C36 S4 -178.5(4) . . . . ?
Cu2 N9 C36 S4 15.9(7) . . . . ?
C37 N10 C36 N9 1.1(5) . . . . ?
C37 N10 C36 S4 178.8(3) . . . . ?
C35 S4 C36 N9 -14.0(5) . . . . ?
C35 S4 C36 N10 168.9(4) . . . . ?
C36 N10 C37 C38 -0.4(5) . . . . ?
C36 N10 C37 C39 179.8(5) . . . . ?
N10 C37 C38 C42 -179.7(4) . . . . ?
C39 C37 C38 C42 0.1(7) . . . . ?
N10 C37 C38 N9 -0.4(5) . . . . ?
C39 C37 C38 N9 179.5(5) . . . . ?
C36 N9 C38 C37 1.0(5) . . . . ?
Cu2 N9 C38 C37 168.5(3) . . . . ?
C36 N9 C38 C42 -179.7(5) . . . . ?
Cu2 N9 C38 C42 -12.2(7) . . . . ?
N10 C37 C39 C40 179.3(6) . . . . ?
C38 C37 C39 C40 -0.4(8) . . . . ?
C37 C39 C40 C41 0.5(10) . . . . ?
C39 C40 C41 C42 -0.3(10) . . . . ?
C40 C41 C42 C38 -0.1(9) . . . . ?
C37 C38 C42 C41 0.2(8) . . . . ?
N9 C38 C42 C41 -179.0(5) . . . . ?
