#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:23:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179108 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/70/4307088.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_4307088
loop_
_publ_author_name
'Eric C. Brown'
'Itsik Bar-Nahum'
'John T. York'
'Nermeen W. Aboelella'
'William B. Tolman'
_publ_section_title
;
Ligand Structural Effects on Cu2S2 Bonding and Reactivity in Side-On
Disulfido-Bridged Dicopper Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              486
_journal_page_last               496
_journal_paper_doi               10.1021/ic061589r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C64 H82 Cu2 N4 S2'
_chemical_formula_sum            'C64 H82 Cu2 N4 S2'
_chemical_formula_weight         1098.54
_chemical_name_common            06055s
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.346(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.927(3)
_cell_length_b                   19.811(3)
_cell_length_c                   17.578(3)
_cell_measurement_reflns_used    2894
_cell_measurement_temperature    173(2)
_cell_volume                     6722.9(18)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31647
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.8675
_exptl_absorpt_correction_T_min  0.8105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6012
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0446
_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)+(0.0670P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                4010
_reflns_number_total             6012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061589rsi20060822_025941_9.cif
_cod_data_source_block           06055s
_cod_database_code               4307088
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.917457(16) 0.091142(17) 0.290043(18) 0.03177(12) Uani 1 1 d . . .
S1 S 1.0000 0.03612(5) 0.2500 0.0374(3) Uani 1 2 d S . .
S2 S 1.0000 0.14561(5) 0.2500 0.0358(3) Uani 1 2 d S . .
N1 N 0.86163(12) 0.16208(11) 0.31180(13) 0.0362(6) Uani 1 1 d . . .
N2 N 0.86307(12) 0.01882(11) 0.31753(13) 0.0369(6) Uani 1 1 d . . .
C6 C 0.80969(14) 0.15519(15) 0.34803(16) 0.0365(7) Uani 1 1 d U . .
C8 C 0.76934(17) -0.03531(17) 0.36195(19) 0.0559(9) Uani 1 1 d . . .
H8A H 0.7857 -0.0748 0.3381 0.084 Uiso 1 1 calc R . .
H8B H 0.7201 -0.0280 0.3375 0.084 Uiso 1 1 calc R . .
H8C H 0.7758 -0.0431 0.4184 0.084 Uiso 1 1 calc R . .
C24 C 0.93128(17) 0.33599(16) 0.3026(2) 0.0499(8) Uani 1 1 d . . .
H24A H 0.9646 0.3657 0.3333 0.060 Uiso 1 1 calc R . .
C20 C 0.87270(14) 0.22967(15) 0.28461(16) 0.0370(7) Uani 1 1 d . . .
C5 C 0.77311(16) 0.21306(16) 0.36468(18) 0.0481(8) Uani 1 1 d U . .
H5A H 0.7834 0.2562 0.3469 0.058 Uiso 1 1 calc R . .
C26 C 0.96213(16) 0.25154(15) 0.41368(18) 0.0454(8) Uani 1 1 d . . .
H26A H 0.9589 0.2013 0.4176 0.055 Uiso 1 1 calc R . .
C1 C 0.78717(15) 0.09099(16) 0.37065(15) 0.0390(7) Uani 1 1 d U . .
C7 C 0.81027(15) 0.02631(15) 0.34942(16) 0.0397(7) Uani 1 1 d . . .
C21 C 0.83385(16) 0.25040(15) 0.21108(18) 0.0434(8) Uani 1 1 d . . .
C22 C 0.84561(18) 0.31491(16) 0.1856(2) 0.0513(9) Uani 1 1 d . . .
H22A H 0.8197 0.3302 0.1358 0.062 Uiso 1 1 calc R . .
C2 C 0.73455(17) 0.09017(18) 0.41255(18) 0.0523(8) Uani 1 1 d U . .
H2A H 0.7201 0.0478 0.4281 0.063 Uiso 1 1 calc R . .
C29 C 0.77910(17) 0.20585(17) 0.15865(18) 0.0535(9) Uani 1 1 d . . .
H29A H 0.7755 0.1635 0.1884 0.064 Uiso 1 1 calc R . .
C25 C 0.92198(15) 0.27197(15) 0.33208(17) 0.0401(7) Uani 1 1 d . . .
C3 C 0.7048(2) 0.1452(2) 0.4309(2) 0.0692(11) Uani 1 1 d U . .
H3A H 0.6712 0.1425 0.4608 0.083 Uiso 1 1 calc R . .
C37 C 0.92729(17) -0.08872(16) 0.33943(18) 0.0472(8) Uani 1 1 d . . .
C33 C 0.83754(18) -0.06968(16) 0.2171(2) 0.0497(8) Uani 1 1 d . . .
C32 C 0.87631(16) -0.04832(15) 0.29068(18) 0.0416(7) Uani 1 1 d . . .
C39 C 0.9309(2) -0.0921(2) 0.4828(2) 0.0719(11) Uani 1 1 d . . .
H39A H 0.8837 -0.0740 0.4721 0.108 Uiso 1 1 calc R . .
H39B H 0.9573 -0.0771 0.5347 0.108 Uiso 1 1 calc R . .
H39C H 0.9291 -0.1415 0.4814 0.108 Uiso 1 1 calc R . .
C23 C 0.89366(19) 0.35642(17) 0.2311(2) 0.0564(9) Uani 1 1 d . . .
H23A H 0.9009 0.4002 0.2125 0.068 Uiso 1 1 calc R . .
C4 C 0.7239(2) 0.20755(18) 0.4055(2) 0.0654(10) Uani 1 1 d U . .
H4A H 0.7016 0.2473 0.4171 0.078 Uiso 1 1 calc R . .
C28 C 0.9305(2) 0.2823(2) 0.4766(2) 0.0696(11) Uani 1 1 d . . .
H28A H 0.8830 0.2658 0.4695 0.104 Uiso 1 1 calc R . .
H28B H 0.9300 0.3316 0.4719 0.104 Uiso 1 1 calc R . .
H28C H 0.9582 0.2693 0.5287 0.104 Uiso 1 1 calc R . .
C41 C 0.78109(18) -0.02659(19) 0.1665(2) 0.0603(10) Uani 1 1 d . . .
H41A H 0.7718 0.0117 0.1995 0.072 Uiso 1 1 calc R . .
C38 C 0.96629(18) -0.06663(16) 0.42030(19) 0.0516(9) Uani 1 1 d . . .
H38A H 0.9651 -0.0162 0.4214 0.062 Uiso 1 1 calc R . .
C36 C 0.9386(2) -0.15275(16) 0.3108(2) 0.0603(10) Uani 1 1 d . . .
H36A H 0.9725 -0.1816 0.3421 0.072 Uiso 1 1 calc R . .
C31 C 0.7997(2) 0.1859(2) 0.0841(2) 0.0682(11) Uani 1 1 d . . .
H31A H 0.8424 0.1591 0.0978 0.102 Uiso 1 1 calc R . .
H31B H 0.8075 0.2266 0.0558 0.102 Uiso 1 1 calc R . .
H31C H 0.7626 0.1590 0.0507 0.102 Uiso 1 1 calc R . .
C34 C 0.8522(2) -0.13371(19) 0.1925(2) 0.0642(10) Uani 1 1 d . . .
H34A H 0.8271 -0.1495 0.1424 0.077 Uiso 1 1 calc R . .
C30 C 0.70752(19) 0.2393(2) 0.1380(2) 0.0833(13) Uani 1 1 d . . .
H30A H 0.6936 0.2498 0.1864 0.125 Uiso 1 1 calc R . .
H30B H 0.6737 0.2084 0.1057 0.125 Uiso 1 1 calc R . .
H30C H 0.7095 0.2810 0.1087 0.125 Uiso 1 1 calc R . .
C27 C 1.03827(17) 0.26992(19) 0.4302(2) 0.0655(10) Uani 1 1 d . . .
H27A H 1.0584 0.2497 0.3900 0.098 Uiso 1 1 calc R . .
H27B H 1.0625 0.2528 0.4820 0.098 Uiso 1 1 calc R . .
H27C H 1.0431 0.3191 0.4292 0.098 Uiso 1 1 calc R . .
C40 C 1.0417(2) -0.08775(18) 0.4407(2) 0.0665(10) Uani 1 1 d . . .
H40A H 1.0636 -0.0717 0.3999 0.100 Uiso 1 1 calc R . .
H40B H 1.0447 -0.1371 0.4439 0.100 Uiso 1 1 calc R . .
H40C H 1.0654 -0.0682 0.4914 0.100 Uiso 1 1 calc R . .
C35 C 0.9014(2) -0.17448(18) 0.2379(2) 0.0688(11) Uani 1 1 d . . .
H35A H 0.9100 -0.2179 0.2193 0.083 Uiso 1 1 calc R . .
C43 C 0.8045(2) 0.0030(2) 0.0981(2) 0.0728(11) Uani 1 1 d . . .
H43A H 0.8469 0.0293 0.1178 0.109 Uiso 1 1 calc R . .
H43B H 0.7681 0.0325 0.0676 0.109 Uiso 1 1 calc R . .
H43C H 0.8136 -0.0335 0.0644 0.109 Uiso 1 1 calc R . .
C42 C 0.7133(2) -0.0650(3) 0.1366(2) 0.0936(15) Uani 1 1 d . . .
H42A H 0.6994 -0.0855 0.1811 0.140 Uiso 1 1 calc R . .
H42B H 0.7198 -0.1005 0.1002 0.140 Uiso 1 1 calc R . .
H42C H 0.6772 -0.0338 0.1093 0.140 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'
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 N2 96.10(10) . . ?
N1 Cu1 S2 102.83(7) . . ?
N2 Cu1 S2 161.07(7) . . ?
N1 Cu1 S1 161.05(7) . . ?
N2 Cu1 S1 102.73(7) . . ?
S2 Cu1 S1 58.34(3) . . ?
N1 Cu1 Cu1 131.85(7) . 2_755 ?
N2 Cu1 Cu1 132.03(7) . 2_755 ?
S2 Cu1 Cu1 29.05(2) . 2_755 ?
S1 Cu1 Cu1 29.29(2) . 2_755 ?
S2 S1 Cu1 60.71(2) . 2_755 ?
S2 S1 Cu1 60.71(2) . . ?
Cu1 S1 Cu1 121.41(5) 2_755 . ?
S1 S2 Cu1 60.95(2) . . ?
S1 S2 Cu1 60.95(2) . 2_755 ?
Cu1 S2 Cu1 121.91(5) . 2_755 ?
C6 N1 C20 116.3(2) . . ?
C6 N1 Cu1 125.4(2) . . ?
C20 N1 Cu1 118.21(16) . . ?
C7 N2 C32 117.9(2) . . ?
C7 N2 Cu1 125.5(2) . . ?
C32 N2 Cu1 116.03(17) . . ?
N1 C6 C5 120.4(3) . . ?
N1 C6 C1 123.3(3) . . ?
C5 C6 C1 116.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24A 119.3 . . ?
C25 C24 H24A 119.3 . . ?
C21 C20 C25 121.6(3) . . ?
C21 C20 N1 118.7(3) . . ?
C25 C20 N1 119.7(3) . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C25 C26 C27 112.7(3) . . ?
C25 C26 C28 111.3(3) . . ?
C27 C26 C28 109.7(3) . . ?
C25 C26 H26A 107.6 . . ?
C27 C26 H26A 107.6 . . ?
C28 C26 H26A 107.6 . . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 C7 116.6(3) . . ?
C6 C1 C7 125.0(2) . . ?
N2 C7 C1 123.4(3) . . ?
N2 C7 C8 119.1(3) . . ?
C1 C7 C8 117.4(3) . . ?
C22 C21 C20 118.0(3) . . ?
C22 C21 C29 119.3(3) . . ?
C20 C21 C29 122.7(3) . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C3 C2 C1 123.4(3) . . ?
C3 C2 H2A 118.3 . . ?
C1 C2 H2A 118.3 . . ?
C31 C29 C21 111.5(3) . . ?
C31 C29 C30 110.1(3) . . ?
C21 C29 C30 112.2(3) . . ?
C31 C29 H29A 107.6 . . ?
C21 C29 H29A 107.6 . . ?
C30 C29 H29A 107.6 . . ?
C20 C25 C24 117.4(3) . . ?
C20 C25 C26 122.2(3) . . ?
C24 C25 C26 120.4(3) . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C36 C37 C32 116.9(3) . . ?
C36 C37 C38 120.6(3) . . ?
C32 C37 C38 122.4(3) . . ?
C34 C33 C32 116.9(3) . . ?
C34 C33 C41 120.8(3) . . ?
C32 C33 C41 122.2(3) . . ?
C33 C32 C37 122.8(3) . . ?
C33 C32 N2 118.2(3) . . ?
C37 C32 N2 118.9(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C5 C4 C3 122.0(3) . . ?
C5 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C43 C41 C33 110.9(3) . . ?
C43 C41 C42 110.0(3) . . ?
C33 C41 C42 112.7(3) . . ?
C43 C41 H41A 107.7 . . ?
C33 C41 H41A 107.7 . . ?
C42 C41 H41A 107.7 . . ?
C37 C38 C40 113.1(3) . . ?
C37 C38 C39 111.1(3) . . ?
C40 C38 C39 110.2(3) . . ?
C37 C38 H38A 107.4 . . ?
C40 C38 H38A 107.4 . . ?
C39 C38 H38A 107.4 . . ?
C35 C36 C37 121.1(4) . . ?
C35 C36 H36A 119.4 . . ?
C37 C36 H36A 119.4 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C34 C33 122.1(3) . . ?
C35 C34 H34A 118.9 . . ?
C33 C34 H34A 118.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
Cu1 N1 1.889(2) . ?
Cu1 N2 1.929(2) . ?
Cu1 S2 2.2224(6) . ?
Cu1 S1 2.2278(6) . ?
Cu1 Cu1 3.8857(8) 2_755 ?
S1 S2 2.1691(13) . ?
S1 Cu1 2.2278(6) 2_755 ?
S2 Cu1 2.2224(6) 2_755 ?
N1 C6 1.350(3) . ?
N1 C20 1.457(3) . ?
N2 C7 1.317(4) . ?
N2 C32 1.457(3) . ?
C6 C5 1.427(4) . ?
C6 C1 1.437(4) . ?
C8 C7 1.514(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C24 C23 1.356(4) . ?
C24 C25 1.400(4) . ?
C24 H24A 0.9500 . ?
C20 C21 1.394(4) . ?
C20 C25 1.399(4) . ?
C5 C4 1.356(4) . ?
C5 H5A 0.9500 . ?
C26 C25 1.514(4) . ?
C26 C27 1.517(4) . ?
C26 C28 1.529(4) . ?
C26 H26A 1.0000 . ?
C1 C2 1.423(4) . ?
C1 C7 1.442(4) . ?
C21 C22 1.393(4) . ?
C21 C29 1.523(4) . ?
C22 C23 1.361(5) . ?
C22 H22A 0.9500 . ?
C2 C3 1.318(5) . ?
C2 H2A 0.9500 . ?
C29 C31 1.520(4) . ?
C29 C30 1.533(5) . ?
C29 H29A 1.0000 . ?
C3 C4 1.397(5) . ?
C3 H3A 0.9500 . ?
C37 C36 1.403(4) . ?
C37 C32 1.405(4) . ?
C37 C38 1.506(4) . ?
C33 C34 1.395(5) . ?
C33 C32 1.398(4) . ?
C33 C41 1.513(5) . ?
C39 C38 1.530(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C23 H23A 0.9500 . ?
C4 H4A 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C41 C43 1.512(5) . ?
C41 C42 1.526(5) . ?
C41 H41A 1.0000 . ?
C38 C40 1.514(5) . ?
C38 H38A 1.0000 . ?
C36 C35 1.382(5) . ?
C36 H36A 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C34 C35 1.364(5) . ?
C34 H34A 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C35 H35A 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
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
N1 Cu1 S1 S2 7.2(2) . . . . ?
N2 Cu1 S1 S2 -179.52(7) . . . . ?
Cu1 Cu1 S1 S2 0.0 2_755 . . . ?
N1 Cu1 S1 Cu1 7.2(2) . . . 2_755 ?
N2 Cu1 S1 Cu1 -179.52(7) . . . 2_755 ?
S2 Cu1 S1 Cu1 0.0 . . . 2_755 ?
Cu1 S1 S2 Cu1 180.0 2_755 . . . ?
Cu1 S1 S2 Cu1 180.0 . . . 2_755 ?
N1 Cu1 S2 S1 -177.61(7) . . . . ?
N2 Cu1 S2 S1 1.5(2) . . . . ?
Cu1 Cu1 S2 S1 0.0 2_755 . . . ?
N1 Cu1 S2 Cu1 -177.61(7) . . . 2_755 ?
N2 Cu1 S2 Cu1 1.5(2) . . . 2_755 ?
S1 Cu1 S2 Cu1 0.0 . . . 2_755 ?
N2 Cu1 N1 C6 9.8(2) . . . . ?
S2 Cu1 N1 C6 -170.5(2) . . . . ?
S1 Cu1 N1 C6 -176.81(15) . . . . ?
Cu1 Cu1 N1 C6 -172.09(18) 2_755 . . . ?
N2 Cu1 N1 C20 -167.3(2) . . . . ?
S2 Cu1 N1 C20 12.4(2) . . . . ?
S1 Cu1 N1 C20 6.1(4) . . . . ?
Cu1 Cu1 N1 C20 10.8(2) 2_755 . . . ?
N1 Cu1 N2 C7 -6.8(2) . . . . ?
S2 Cu1 N2 C7 174.12(16) . . . . ?
S1 Cu1 N2 C7 175.4(2) . . . . ?
Cu1 Cu1 N2 C7 175.07(19) 2_755 . . . ?
N1 Cu1 N2 C32 164.5(2) . . . . ?
S2 Cu1 N2 C32 -14.6(4) . . . . ?
S1 Cu1 N2 C32 -13.3(2) . . . . ?
Cu1 Cu1 N2 C32 -13.7(2) 2_755 . . . ?
C20 N1 C6 C5 -5.9(4) . . . . ?
Cu1 N1 C6 C5 177.0(2) . . . . ?
C20 N1 C6 C1 173.0(2) . . . . ?
Cu1 N1 C6 C1 -4.1(4) . . . . ?
C6 N1 C20 C21 -85.6(3) . . . . ?
Cu1 N1 C20 C21 91.8(3) . . . . ?
C6 N1 C20 C25 94.9(3) . . . . ?
Cu1 N1 C20 C25 -87.8(3) . . . . ?
N1 C6 C5 C4 -175.7(3) . . . . ?
C1 C6 C5 C4 5.3(5) . . . . ?
N1 C6 C1 C2 176.4(3) . . . . ?
C5 C6 C1 C2 -4.6(4) . . . . ?
N1 C6 C1 C7 -8.2(4) . . . . ?
C5 C6 C1 C7 170.8(3) . . . . ?
C32 N2 C7 C1 -173.2(3) . . . . ?
Cu1 N2 C7 C1 -2.1(4) . . . . ?
C32 N2 C7 C8 4.3(4) . . . . ?
Cu1 N2 C7 C8 175.4(2) . . . . ?
C2 C1 C7 N2 -173.1(3) . . . . ?
C6 C1 C7 N2 11.4(5) . . . . ?
C2 C1 C7 C8 9.3(4) . . . . ?
C6 C1 C7 C8 -166.1(3) . . . . ?
C25 C20 C21 C22 0.2(4) . . . . ?
N1 C20 C21 C22 -179.3(2) . . . . ?
C25 C20 C21 C29 -179.1(3) . . . . ?
N1 C20 C21 C29 1.4(4) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C29 C21 C22 C23 179.5(3) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
C7 C1 C2 C3 -175.0(3) . . . . ?
C22 C21 C29 C31 66.8(4) . . . . ?
C20 C21 C29 C31 -114.0(3) . . . . ?
C22 C21 C29 C30 -57.2(4) . . . . ?
C20 C21 C29 C30 122.1(3) . . . . ?
C21 C20 C25 C24 -0.5(4) . . . . ?
N1 C20 C25 C24 179.0(2) . . . . ?
C21 C20 C25 C26 177.0(3) . . . . ?
N1 C20 C25 C26 -3.5(4) . . . . ?
C23 C24 C25 C20 0.5(4) . . . . ?
C23 C24 C25 C26 -177.1(3) . . . . ?
C27 C26 C25 C20 137.3(3) . . . . ?
C28 C26 C25 C20 -99.0(3) . . . . ?
C27 C26 C25 C24 -45.3(4) . . . . ?
C28 C26 C25 C24 78.4(4) . . . . ?
C1 C2 C3 C4 2.5(6) . . . . ?
C34 C33 C32 C37 -0.9(4) . . . . ?
C41 C33 C32 C37 177.8(3) . . . . ?
C34 C33 C32 N2 178.9(3) . . . . ?
C41 C33 C32 N2 -2.3(4) . . . . ?
C36 C37 C32 C33 0.4(4) . . . . ?
C38 C37 C32 C33 -176.9(3) . . . . ?
C36 C37 C32 N2 -179.5(3) . . . . ?
C38 C37 C32 N2 3.2(4) . . . . ?
C7 N2 C32 C33 81.9(3) . . . . ?
Cu1 N2 C32 C33 -90.1(3) . . . . ?
C7 N2 C32 C37 -98.3(3) . . . . ?
Cu1 N2 C32 C37 89.8(3) . . . . ?
C25 C24 C23 C22 -0.1(5) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C6 C5 C4 C3 -2.2(6) . . . . ?
C2 C3 C4 C5 -1.9(6) . . . . ?
C34 C33 C41 C43 -75.1(4) . . . . ?
C32 C33 C41 C43 106.1(4) . . . . ?
C34 C33 C41 C42 48.6(4) . . . . ?
C32 C33 C41 C42 -130.1(3) . . . . ?
C36 C37 C38 C40 40.3(4) . . . . ?
C32 C37 C38 C40 -142.5(3) . . . . ?
C36 C37 C38 C39 -84.3(4) . . . . ?
C32 C37 C38 C39 93.0(4) . . . . ?
C32 C37 C36 C35 0.3(5) . . . . ?
C38 C37 C36 C35 177.6(3) . . . . ?
C32 C33 C34 C35 0.8(5) . . . . ?
C41 C33 C34 C35 -178.0(3) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C37 C36 C35 C34 -0.4(5) . . . . ?
