#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:23:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179108 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/70/4307081.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_4307081
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         'C70 H106 Cu2 N4 S2'
_chemical_formula_sum            'C70 H106 Cu2 N4 S2'
_chemical_formula_weight         1194.79
_chemical_name_common            01362s
_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                 98.7570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2278(15)
_cell_length_b                   21.6630(13)
_cell_length_c                   15.8530(11)
_cell_measurement_reflns_used    3005
_cell_measurement_temperature    173(2)
_cell_volume                     7205.1(8)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens 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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18439
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.9471
_exptl_absorpt_correction_T_min  0.8748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6360
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0450
_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)+(0.0475P)²+0.7109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                4356
_reflns_number_total             6360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061589rsi20060822_025941_2.cif
_cod_data_source_block           01362s
_cod_database_code               4307081
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 0.592958(16) 0.262260(15) 0.74172(2) 0.02360(11) Uani 1 1 d . . .
N1 N 0.65451(11) 0.19554(10) 0.76195(15) 0.0246(6) Uani 1 1 d . . .
N2 N 0.64784(11) 0.32695(10) 0.71024(15) 0.0267(6) Uani 1 1 d . . .
S1 S 0.5000 0.21373(5) 0.7500 0.0292(3) Uani 1 2 d S . .
S2 S 0.5000 0.31179(4) 0.7500 0.0284(3) Uani 1 2 d S . .
C1 C 0.77102(14) 0.15507(12) 0.7759(2) 0.0294(7) Uani 1 1 d . . .
C2 C 0.71533(13) 0.20346(12) 0.75331(18) 0.0234(7) Uani 1 1 d . . .
C3 C 0.73788(14) 0.25923(13) 0.72397(19) 0.0305(7) Uani 1 1 d . . .
H3 H 0.7815 0.2578 0.7169 0.037 Uiso 1 1 calc R . .
C4 C 0.70912(14) 0.31663(13) 0.70303(19) 0.0289(7) Uani 1 1 d . . .
C5 C 0.75691(15) 0.36385(13) 0.6710(2) 0.0358(8) Uani 1 1 d . . .
C6 C 0.62993(14) 0.13847(12) 0.7905(2) 0.0273(7) Uani 1 1 d . . .
C7 C 0.62476(14) 0.13244(13) 0.8772(2) 0.0302(7) Uani 1 1 d . . .
C8 C 0.59955(16) 0.07733(15) 0.9032(2) 0.0423(9) Uani 1 1 d . . .
H8 H 0.5963 0.0716 0.9618 0.051 Uiso 1 1 calc R . .
C9 C 0.57939(17) 0.03125(15) 0.8460(3) 0.0467(9) Uani 1 1 d . . .
H9 H 0.5620 -0.0057 0.8651 0.056 Uiso 1 1 calc R . .
C10 C 0.58429(15) 0.03838(14) 0.7612(2) 0.0430(9) Uani 1 1 d . . .
H10 H 0.5701 0.0061 0.7223 0.052 Uiso 1 1 calc R . .
C11 C 0.60970(14) 0.09197(13) 0.7308(2) 0.0298(7) Uani 1 1 d . . .
C12 C 0.64705(15) 0.18163(14) 0.9428(2) 0.0372(8) Uani 1 1 d . . .
H12 H 0.6675 0.2149 0.9126 0.045 Uiso 1 1 calc R . .
C13 C 0.69701(18) 0.15881(18) 1.0156(2) 0.0643(12) Uani 1 1 d . . .
H13A H 0.7118 0.1935 1.0532 0.097 Uiso 1 1 calc R . .
H13B H 0.7332 0.1411 0.9922 0.097 Uiso 1 1 calc R . .
H13C H 0.6782 0.1272 1.0483 0.097 Uiso 1 1 calc R . .
C14 C 0.59174(17) 0.21096(18) 0.9785(3) 0.0664(12) Uani 1 1 d . . .
H14A H 0.6072 0.2465 1.0140 0.100 Uiso 1 1 calc R . .
H14B H 0.5730 0.1806 1.0133 0.100 Uiso 1 1 calc R . .
H14C H 0.5594 0.2246 0.9314 0.100 Uiso 1 1 calc R . .
C15 C 0.61993(15) 0.09777(14) 0.6386(2) 0.0362(8) Uani 1 1 d . . .
H15 H 0.6615 0.1196 0.6388 0.043 Uiso 1 1 calc R . .
C16 C 0.6252(2) 0.03557(16) 0.5939(3) 0.0648(12) Uani 1 1 d . . .
H16A H 0.6385 0.0425 0.5381 0.097 Uiso 1 1 calc R . .
H16B H 0.5837 0.0148 0.5862 0.097 Uiso 1 1 calc R . .
H16C H 0.6569 0.0097 0.6289 0.097 Uiso 1 1 calc R . .
C17 C 0.56906(18) 0.13622(16) 0.5839(2) 0.0542(10) Uani 1 1 d . . .
H17A H 0.5771 0.1363 0.5247 0.081 Uiso 1 1 calc R . .
H17B H 0.5704 0.1787 0.6055 0.081 Uiso 1 1 calc R . .
H17C H 0.5269 0.1184 0.5865 0.081 Uiso 1 1 calc R . .
C18 C 0.61783(14) 0.38622(13) 0.6936(2) 0.0297(7) Uani 1 1 d . A .
C19 C 0.58372(16) 0.39821(14) 0.6129(2) 0.0392(8) Uani 1 1 d . . .
C20 C 0.55296(16) 0.45505(16) 0.5987(3) 0.0485(10) Uani 1 1 d . A .
H20 H 0.5304 0.4643 0.5437 0.058 Uiso 1 1 calc R . .
C21 C 0.55491(17) 0.49756(15) 0.6629(3) 0.0530(11) Uani 1 1 d . . .
H21 H 0.5336 0.5360 0.6523 0.064 Uiso 1 1 calc R A .
C22 C 0.58749(16) 0.48490(14) 0.7425(3) 0.0453(9) Uani 1 1 d . A .
H22 H 0.5880 0.5146 0.7867 0.054 Uiso 1 1 calc R . .
C23 C 0.61997(14) 0.42919(13) 0.7600(2) 0.0351(8) Uani 1 1 d . . .
C24 C 0.5828(2) 0.35320(19) 0.5402(2) 0.0631(12) Uani 0.212(5) 1 d PD A 1
H24A H 0.5739 0.3183 0.5779 0.076 Uiso 0.212(5) 1 calc PR A 1
C25 C 0.6207(8) 0.3132(8) 0.4949(11) 0.0700(16) Uani 0.212(5) 1 d PD A 1
H25A H 0.5934 0.2812 0.4649 0.105 Uiso 0.212(5) 1 calc PR A 1
H25B H 0.6543 0.2939 0.5356 0.105 Uiso 0.212(5) 1 calc PR A 1
H25C H 0.6401 0.3376 0.4535 0.105 Uiso 0.212(5) 1 calc PR A 1
C26 C 0.5136(8) 0.3459(10) 0.4844(13) 0.0712(19) Uani 0.212(5) 1 d PD A 1
H26A H 0.5114 0.3068 0.4530 0.107 Uiso 0.212(5) 1 calc PR A 1
H26B H 0.5059 0.3802 0.4439 0.107 Uiso 0.212(5) 1 calc PR A 1
H26C H 0.4811 0.3462 0.5222 0.107 Uiso 0.212(5) 1 calc PR A 1
C24' C 0.5828(2) 0.35320(19) 0.5402(2) 0.0631(12) Uani 0.788(5) 1 d PD A 2
H24B H 0.6166 0.3218 0.5590 0.076 Uiso 0.788(5) 1 calc PR A 2
C25' C 0.6023(3) 0.3863(3) 0.4604(3) 0.0700(16) Uani 0.788(5) 1 d PD A 2
H25D H 0.6052 0.3558 0.4155 0.105 Uiso 0.788(5) 1 calc PR A 2
H25E H 0.6437 0.4064 0.4763 0.105 Uiso 0.788(5) 1 calc PR A 2
H25F H 0.5701 0.4173 0.4395 0.105 Uiso 0.788(5) 1 calc PR A 2
C26' C 0.5243(3) 0.3203(3) 0.5201(4) 0.0712(19) Uani 0.788(5) 1 d PD A 2
H26D H 0.5144 0.2996 0.5714 0.107 Uiso 0.788(5) 1 calc PR A 2
H26E H 0.5283 0.2896 0.4759 0.107 Uiso 0.788(5) 1 calc PR A 2
H26F H 0.4900 0.3493 0.4991 0.107 Uiso 0.788(5) 1 calc PR A 2
C27 C 0.65826(15) 0.41753(13) 0.8475(2) 0.0386(8) Uani 1 1 d . A .
H27 H 0.6883 0.3828 0.8415 0.046 Uiso 1 1 calc R . .
C28 C 0.6982(2) 0.47301(16) 0.8824(3) 0.0670(12) Uani 1 1 d . . .
H28A H 0.7248 0.4617 0.9362 0.101 Uiso 1 1 calc R A .
H28B H 0.6700 0.5072 0.8924 0.101 Uiso 1 1 calc R . .
H28C H 0.7255 0.4858 0.8409 0.101 Uiso 1 1 calc R . .
C29 C 0.6160(2) 0.39737(19) 0.9116(3) 0.0707(12) Uani 1 1 d . . .
H29A H 0.5922 0.3603 0.8905 0.106 Uiso 1 1 calc R A .
H29B H 0.5861 0.4306 0.9194 0.106 Uiso 1 1 calc R . .
H29C H 0.6425 0.3882 0.9664 0.106 Uiso 1 1 calc R . .
C30 C 0.75575(15) 0.09015(13) 0.8073(2) 0.0402(9) Uani 1 1 d . . .
H30A H 0.7268 0.0689 0.7624 0.060 Uiso 1 1 calc R . .
H30B H 0.7354 0.0939 0.8585 0.060 Uiso 1 1 calc R . .
H30C H 0.7953 0.0664 0.8207 0.060 Uiso 1 1 calc R . .
C31 C 0.80270(16) 0.14445(14) 0.6955(2) 0.0427(9) Uani 1 1 d . . .
H31A H 0.7711 0.1277 0.6496 0.064 Uiso 1 1 calc R . .
H31B H 0.8380 0.1151 0.7087 0.064 Uiso 1 1 calc R . .
H31C H 0.8190 0.1837 0.6771 0.064 Uiso 1 1 calc R . .
C32 C 0.82009(15) 0.18304(14) 0.8466(2) 0.0419(9) Uani 1 1 d . . .
H32A H 0.8350 0.2226 0.8272 0.063 Uiso 1 1 calc R . .
H32B H 0.8563 0.1548 0.8599 0.063 Uiso 1 1 calc R . .
H32C H 0.8003 0.1896 0.8978 0.063 Uiso 1 1 calc R . .
C33 C 0.78208(18) 0.33549(16) 0.5936(2) 0.0558(11) Uani 1 1 d . . .
H33A H 0.8051 0.2972 0.6109 0.084 Uiso 1 1 calc R . .
H33B H 0.8110 0.3647 0.5719 0.084 Uiso 1 1 calc R . .
H33C H 0.7462 0.3265 0.5486 0.084 Uiso 1 1 calc R . .
C34 C 0.81224(16) 0.37386(15) 0.7436(3) 0.0529(10) Uani 1 1 d . . .
H34A H 0.8335 0.3344 0.7588 0.079 Uiso 1 1 calc R . .
H34B H 0.7959 0.3907 0.7934 0.079 Uiso 1 1 calc R . .
H34C H 0.8428 0.4029 0.7252 0.079 Uiso 1 1 calc R . .
C35 C 0.73276(17) 0.42894(14) 0.6433(3) 0.0576(12) Uani 1 1 d . . .
H35A H 0.6972 0.4256 0.5963 0.086 Uiso 1 1 calc R . .
H35B H 0.7674 0.4526 0.6244 0.086 Uiso 1 1 calc R . .
H35C H 0.7184 0.4500 0.6916 0.086 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
N2 Cu1 N1 99.50(10) . . ?
N2 Cu1 S1 156.62(7) . . ?
N1 Cu1 S1 102.47(7) . . ?
N2 Cu1 S2 103.63(7) . . ?
N1 Cu1 S2 155.81(7) . . ?
S1 Cu1 S2 56.00(3) . . ?
N2 Cu1 Cu1 131.02(7) . 2_656 ?
N1 Cu1 Cu1 129.47(7) . 2_656 ?
S1 Cu1 Cu1 27.76(2) . 2_656 ?
S2 Cu1 Cu1 28.24(2) . 2_656 ?
C2 N1 C6 123.1(2) . . ?
C2 N1 Cu1 121.75(18) . . ?
C6 N1 Cu1 115.06(18) . . ?
C4 N2 C18 122.7(2) . . ?
C4 N2 Cu1 122.05(19) . . ?
C18 N2 Cu1 115.22(17) . . ?
S2 S1 Cu1 62.24(2) . . ?
S2 S1 Cu1 62.24(2) . 2_656 ?
Cu1 S1 Cu1 124.49(5) . 2_656 ?
S1 S2 Cu1 61.76(2) . 2_656 ?
S1 S2 Cu1 61.76(2) . . ?
Cu1 S2 Cu1 123.51(5) 2_656 . ?
C32 C1 C30 106.1(3) . . ?
C32 C1 C31 109.2(2) . . ?
C30 C1 C31 105.6(2) . . ?
C32 C1 C2 107.8(2) . . ?
C30 C1 C2 119.4(2) . . ?
C31 C1 C2 108.4(2) . . ?
N1 C2 C3 122.0(3) . . ?
N1 C2 C1 126.6(2) . . ?
C3 C2 C1 111.4(2) . . ?
C4 C3 C2 133.1(3) . . ?
C4 C3 H3 113.5 . . ?
C2 C3 H3 113.5 . . ?
N2 C4 C3 121.3(3) . . ?
N2 C4 C5 126.8(3) . . ?
C3 C4 C5 111.9(2) . . ?
C34 C5 C33 109.7(3) . . ?
C34 C5 C35 105.6(3) . . ?
C33 C5 C35 106.2(3) . . ?
C34 C5 C4 107.9(3) . . ?
C33 C5 C4 108.4(2) . . ?
C35 C5 C4 118.9(3) . . ?
C7 C6 C11 122.2(3) . . ?
C7 C6 N1 118.3(3) . . ?
C11 C6 N1 119.5(3) . . ?
C8 C7 C6 117.4(3) . . ?
C8 C7 C12 119.5(3) . . ?
C6 C7 C12 123.0(3) . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.5(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 117.3(3) . . ?
C10 C11 C15 121.4(3) . . ?
C6 C11 C15 121.1(3) . . ?
C7 C12 C14 111.9(3) . . ?
C7 C12 C13 113.6(3) . . ?
C14 C12 C13 109.9(3) . . ?
C7 C12 H12 107.0 . . ?
C14 C12 H12 107.0 . . ?
C13 C12 H12 107.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 113.6(3) . . ?
C11 C15 C16 113.8(3) . . ?
C17 C15 C16 108.2(3) . . ?
C11 C15 H15 106.9 . . ?
C17 C15 H15 106.9 . . ?
C16 C15 H15 106.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.2(3) . . ?
C19 C18 N2 119.2(3) . . ?
C23 C18 N2 119.5(3) . . ?
C18 C19 C20 118.5(3) . . ?
C18 C19 C24 121.7(3) . . ?
C20 C19 C24 119.7(3) . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 121.3(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 117.8(3) . . ?
C22 C23 C27 120.3(3) . . ?
C18 C23 C27 121.9(3) . . ?
C25 C24 C19 145.5(9) . . ?
C25 C24 C26 101.5(11) . . ?
C19 C24 C26 112.9(8) . . ?
C25 C24 H24A 90.8 . . ?
C19 C24 H24A 90.8 . . ?
C26 C24 H24A 90.8 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C29 C27 C23 111.8(3) . . ?
C29 C27 C28 109.7(3) . . ?
C23 C27 C28 113.0(3) . . ?
C29 C27 H27 107.4 . . ?
C23 C27 H27 107.4 . . ?
C28 C27 H27 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 C30 H30A 109.5 . . ?
C1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 C31 H31A 109.5 . . ?
C1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 C32 H32A 109.5 . . ?
C1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C5 C33 H33A 109.5 . . ?
C5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C5 C34 H34A 109.5 . . ?
C5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C5 C35 H35A 109.5 . . ?
C5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 N2 1.936(2) . ?
Cu1 N1 1.942(2) . ?
Cu1 S1 2.2572(6) . ?
Cu1 S2 2.2674(6) . ?
Cu1 Cu1 3.9950(7) 2_656 ?
N1 C2 1.330(3) . ?
N1 C6 1.442(3) . ?
N2 C4 1.342(3) . ?
N2 C18 1.440(3) . ?
S1 S2 2.1242(13) . ?
S1 Cu1 2.2572(6) 2_656 ?
S2 Cu1 2.2674(6) 2_656 ?
C1 C32 1.534(4) . ?
C1 C30 1.542(4) . ?
C1 C31 1.547(4) . ?
C1 C2 1.580(4) . ?
C2 C3 1.404(4) . ?
C3 C4 1.403(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.578(4) . ?
C5 C34 1.530(5) . ?
C5 C33 1.539(4) . ?
C5 C35 1.541(4) . ?
C6 C7 1.401(4) . ?
C6 C11 1.404(4) . ?
C7 C8 1.396(4) . ?
C7 C12 1.513(4) . ?
C8 C9 1.373(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(4) . ?
C10 H10 0.9500 . ?
C11 C15 1.516(4) . ?
C12 C14 1.519(4) . ?
C12 C13 1.527(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.525(4) . ?
C15 C16 1.534(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.395(4) . ?
C18 C23 1.401(4) . ?
C19 C20 1.396(4) . ?
C19 C24 1.507(5) . ?
C20 C21 1.369(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(4) . ?
C22 H22 0.9500 . ?
C23 C27 1.519(5) . ?
C24 C25 1.445(14) . ?
C24 C26 1.604(16) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27 C29 1.518(5) . ?
C27 C28 1.526(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
N2 Cu1 N1 C2 0.6(2) . . . . ?
S1 Cu1 N1 C2 172.6(2) . . . . ?
S2 Cu1 N1 C2 -162.27(15) . . . . ?
Cu1 Cu1 N1 C2 179.87(18) 2_656 . . . ?
N2 Cu1 N1 C6 177.86(19) . . . . ?
S1 Cu1 N1 C6 -10.2(2) . . . . ?
S2 Cu1 N1 C6 15.0(3) . . . . ?
Cu1 Cu1 N1 C6 -2.9(2) 2_656 . . . ?
N1 Cu1 N2 C4 3.7(3) . . . . ?
S1 Cu1 N2 C4 -156.20(17) . . . . ?
S2 Cu1 N2 C4 176.6(2) . . . . ?
Cu1 Cu1 N2 C4 -175.51(19) 2_656 . . . ?
N1 Cu1 N2 C18 -177.5(2) . . . . ?
S1 Cu1 N2 C18 22.6(3) . . . . ?
S2 Cu1 N2 C18 -4.6(2) . . . . ?
Cu1 Cu1 N2 C18 3.3(2) 2_656 . . . ?
N2 Cu1 S1 S2 -32.40(18) . . . . ?
N1 Cu1 S1 S2 167.89(7) . . . . ?
Cu1 Cu1 S1 S2 0.0 2_656 . . . ?
N2 Cu1 S1 Cu1 -32.40(18) . . . 2_656 ?
N1 Cu1 S1 Cu1 167.89(7) . . . 2_656 ?
S2 Cu1 S1 Cu1 0.0 . . . 2_656 ?
Cu1 S1 S2 Cu1 180.0 . . . 2_656 ?
Cu1 S1 S2 Cu1 180.0 2_656 . . . ?
N2 Cu1 S2 S1 167.36(8) . . . . ?
N1 Cu1 S2 S1 -30.01(17) . . . . ?
Cu1 Cu1 S2 S1 0.0 2_656 . . . ?
N2 Cu1 S2 Cu1 167.36(8) . . . 2_656 ?
N1 Cu1 S2 Cu1 -30.01(17) . . . 2_656 ?
S1 Cu1 S2 Cu1 0.0 . . . 2_656 ?
C6 N1 C2 C3 178.9(3) . . . . ?
Cu1 N1 C2 C3 -4.1(4) . . . . ?
C6 N1 C2 C1 -3.0(4) . . . . ?
Cu1 N1 C2 C1 174.0(2) . . . . ?
C32 C1 C2 N1 -117.7(3) . . . . ?
C30 C1 C2 N1 3.3(4) . . . . ?
C31 C1 C2 N1 124.2(3) . . . . ?
C32 C1 C2 C3 60.5(3) . . . . ?
C30 C1 C2 C3 -178.5(3) . . . . ?
C31 C1 C2 C3 -57.6(3) . . . . ?
N1 C2 C3 C4 4.3(5) . . . . ?
C1 C2 C3 C4 -174.0(3) . . . . ?
C18 N2 C4 C3 176.7(3) . . . . ?
Cu1 N2 C4 C3 -4.6(4) . . . . ?
C18 N2 C4 C5 -3.9(5) . . . . ?
Cu1 N2 C4 C5 174.8(2) . . . . ?
C2 C3 C4 N2 0.7(5) . . . . ?
C2 C3 C4 C5 -178.8(3) . . . . ?
N2 C4 C5 C34 119.2(3) . . . . ?
C3 C4 C5 C34 -61.3(3) . . . . ?
N2 C4 C5 C33 -122.1(3) . . . . ?
C3 C4 C5 C33 57.4(4) . . . . ?
N2 C4 C5 C35 -0.8(5) . . . . ?
C3 C4 C5 C35 178.7(3) . . . . ?
C2 N1 C6 C7 95.9(3) . . . . ?
Cu1 N1 C6 C7 -81.3(3) . . . . ?
C2 N1 C6 C11 -86.6(4) . . . . ?
Cu1 N1 C6 C11 96.2(3) . . . . ?
C11 C6 C7 C8 1.2(4) . . . . ?
N1 C6 C7 C8 178.6(3) . . . . ?
C11 C6 C7 C12 179.2(3) . . . . ?
N1 C6 C7 C12 -3.4(4) . . . . ?
C6 C7 C8 C9 -1.3(5) . . . . ?
C12 C7 C8 C9 -179.3(3) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C6 -0.2(5) . . . . ?
C9 C10 C11 C15 175.1(3) . . . . ?
C7 C6 C11 C10 -0.5(4) . . . . ?
N1 C6 C11 C10 -177.9(3) . . . . ?
C7 C6 C11 C15 -175.8(3) . . . . ?
N1 C6 C11 C15 6.8(4) . . . . ?
C8 C7 C12 C14 -69.0(4) . . . . ?
C6 C7 C12 C14 113.1(3) . . . . ?
C8 C7 C12 C13 56.1(4) . . . . ?
C6 C7 C12 C13 -121.8(3) . . . . ?
C10 C11 C15 C17 102.1(3) . . . . ?
C6 C11 C15 C17 -82.8(4) . . . . ?
C10 C11 C15 C16 -22.4(4) . . . . ?
C6 C11 C15 C16 152.7(3) . . . . ?
C4 N2 C18 C19 95.0(4) . . . . ?
Cu1 N2 C18 C19 -83.8(3) . . . . ?
C4 N2 C18 C23 -89.0(3) . . . . ?
Cu1 N2 C18 C23 92.2(3) . . . . ?
C23 C18 C19 C20 1.8(4) . . . . ?
N2 C18 C19 C20 177.7(3) . . . . ?
C23 C18 C19 C24 178.0(3) . . . . ?
N2 C18 C19 C24 -6.1(5) . . . . ?
C18 C19 C20 C21 -1.5(5) . . . . ?
C24 C19 C20 C21 -177.8(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C23 0.8(5) . . . . ?
C21 C22 C23 C18 -0.5(5) . . . . ?
C21 C22 C23 C27 177.1(3) . . . . ?
C19 C18 C23 C22 -0.8(4) . . . . ?
N2 C18 C23 C22 -176.7(3) . . . . ?
C19 C18 C23 C27 -178.4(3) . . . . ?
N2 C18 C23 C27 5.7(4) . . . . ?
C18 C19 C24 C25 -45.3(14) . . . . ?
C20 C19 C24 C25 130.8(14) . . . . ?
C18 C19 C24 C26 138.5(9) . . . . ?
C20 C19 C24 C26 -45.4(10) . . . . ?
C22 C23 C27 C29 80.7(4) . . . . ?
C18 C23 C27 C29 -101.8(4) . . . . ?
C22 C23 C27 C28 -43.7(4) . . . . ?
C18 C23 C27 C28 133.9(3) . . . . ?
