#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305549.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_4305549
loop_
_publ_author_name
'Marlyn Rivera-Carrillo'
'Indranil Chakraborty'
'Gellert Mezei'
'Richard D. Webster'
'Raphael G. Raptis'
_publ_section_title
;
Tuning of the [Cu3(μ-O)]4+/5+ Redox Couple: Spectroscopic Evidence of
Charge Delocalization in the Mixed-Valent [Cu3(μ-O)]5+ Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7644
_journal_page_last               7650
_journal_paper_doi               10.1021/ic800531y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         (TBA)[Cu3(mu-OH)(mu-pz)3(NCS)3]
_chemical_formula_sum            'C28 H46 Cu3 N10 O S3'
_chemical_formula_weight         825.55
_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                98.122(3)
_cell_angle_beta                 97.561(3)
_cell_angle_gamma                96.662(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5880(15)
_cell_length_b                   12.385(2)
_cell_length_c                   18.017(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1862.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9127
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0608P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                2912
_reflns_number_total             5341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800531y-file001_5.cif
_cod_data_source_block           8
_cod_original_cell_volume        1862.9(6)
_cod_database_code               4305549
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.04394(9) 0.42396(6) 0.13713(4) 0.0617(3) Uani 1 1 d . . .
Cu2 Cu 0.33438(9) 0.63327(6) 0.21434(4) 0.0654(3) Uani 1 1 d . . .
Cu3 Cu 0.28195(9) 0.54876(6) 0.02819(4) 0.0664(3) Uani 1 1 d . . .
S1 S -0.2536(2) 0.12513(19) 0.20462(16) 0.1214(9) Uani 1 1 d . . .
S2 S 0.5611(3) 0.89630(17) 0.42118(12) 0.1102(8) Uani 1 1 d . . .
S3 S 0.5224(3) 0.55558(16) -0.19055(12) 0.0955(7) Uani 1 1 d . . .
O1 O 0.1768(5) 0.5579(4) 0.1211(2) 0.0588(12) Uani 1 1 d . . .
N1 N 0.0698(6) 0.4834(4) 0.2437(3) 0.0639(14) Uani 1 1 d . . .
N2 N 0.1978(6) 0.5604(4) 0.2758(3) 0.0622(14) Uani 1 1 d . . .
N3 N 0.4250(6) 0.7229(4) 0.1477(3) 0.0693(15) Uani 1 1 d . . .
N4 N 0.4037(6) 0.6888(4) 0.0710(4) 0.0729(15) Uani 1 1 d . . .
N5 N 0.1572(6) 0.4059(4) -0.0074(3) 0.0647(14) Uani 1 1 d . . .
N6 N 0.0506(6) 0.3617(4) 0.0323(3) 0.0634(14) Uani 1 1 d . . .
N7 N -0.1019(7) 0.3004(5) 0.1503(3) 0.0877(19) Uani 1 1 d . . .
N8 N 0.4604(7) 0.7244(5) 0.3037(4) 0.0890(19) Uani 1 1 d . . .
N9 N 0.3717(8) 0.5463(5) -0.0663(4) 0.100(2) Uani 1 1 d . . .
N10 N 0.2373(6) 0.1486(4) 0.3305(3) 0.0624(14) Uani 1 1 d . . .
C1 C 0.1936(9) 0.5770(6) 0.3514(4) 0.0738(19) Uani 1 1 d . . .
H1 H 0.2671 0.6251 0.3871 0.089 Uiso 1 1 calc R . .
C2 C 0.0670(10) 0.5135(6) 0.3675(4) 0.083(2) Uani 1 1 d . . .
H2 H 0.0375 0.5095 0.4150 0.099 Uiso 1 1 calc R . .
C3 C -0.0070(9) 0.4572(6) 0.3004(5) 0.077(2) Uani 1 1 d . . .
H3 H -0.0989 0.4070 0.2940 0.092 Uiso 1 1 calc R . .
C4 C 0.4737(9) 0.7683(6) 0.0397(5) 0.090(2) Uani 1 1 d . . .
H4 H 0.4760 0.7652 -0.0120 0.108 Uiso 1 1 calc R . .
C5 C 0.5419(9) 0.8550(6) 0.0936(6) 0.099(3) Uani 1 1 d . . .
H5 H 0.5963 0.9211 0.0863 0.119 Uiso 1 1 calc R . .
C6 C 0.5129(8) 0.8237(6) 0.1611(5) 0.086(2) Uani 1 1 d . . .
H6 H 0.5481 0.8653 0.2088 0.104 Uiso 1 1 calc R . .
C7 C -0.0198(8) 0.2651(6) -0.0073(4) 0.077(2) Uani 1 1 d . . .
H7 H -0.0968 0.2177 0.0081 0.092 Uiso 1 1 calc R . .
C8 C 0.0394(9) 0.2471(6) -0.0743(4) 0.088(2) Uani 1 1 d . . .
H8 H 0.0098 0.1870 -0.1129 0.105 Uiso 1 1 calc R . .
C9 C 0.1516(9) 0.3363(6) -0.0725(4) 0.078(2) Uani 1 1 d . . .
H9 H 0.2136 0.3470 -0.1102 0.094 Uiso 1 1 calc R . .
C10 C -0.1668(8) 0.2270(6) 0.1717(4) 0.076(2) Uani 1 1 d . . .
C11 C 0.5045(8) 0.7952(6) 0.3534(4) 0.074(2) Uani 1 1 d . . .
C12 C 0.4351(8) 0.5510(5) -0.1188(4) 0.0730(19) Uani 1 1 d . . .
C13 C 0.2254(7) 0.0273(5) 0.3362(4) 0.0730(19) Uani 1 1 d . . .
H13A H 0.3011 -0.0044 0.3072 0.088 Uiso 1 1 calc R . .
H13B H 0.2573 0.0202 0.3888 0.088 Uiso 1 1 calc R . .
C14 C 0.0648(8) -0.0404(5) 0.3093(4) 0.080(2) Uani 1 1 d . . .
H14A H -0.0076 -0.0190 0.3440 0.096 Uiso 1 1 calc R . .
H14B H 0.0234 -0.0248 0.2598 0.096 Uiso 1 1 calc R . .
C15 C 0.0718(8) -0.1604(6) 0.3044(4) 0.089(2) Uani 1 1 d . . .
H15A H 0.1247 -0.1743 0.3524 0.107 Uiso 1 1 calc R . .
H15B H 0.1353 -0.1828 0.2657 0.107 Uiso 1 1 calc R . .
C16 C -0.0883(9) -0.2301(6) 0.2860(4) 0.099(2) Uani 1 1 d . . .
H16A H -0.1478 -0.2145 0.3268 0.149 Uiso 1 1 calc R . .
H16B H -0.0748 -0.3065 0.2793 0.149 Uiso 1 1 calc R . .
H16C H -0.1443 -0.2136 0.2401 0.149 Uiso 1 1 calc R . .
C17 C 0.1116(7) 0.2009(5) 0.3678(3) 0.0631(17) Uani 1 1 d . . .
H17A H 0.0088 0.1608 0.3450 0.076 Uiso 1 1 calc R . .
H17B H 0.1139 0.2756 0.3571 0.076 Uiso 1 1 calc R . .
C18 C 0.1282(8) 0.2044(6) 0.4535(4) 0.083(2) Uani 1 1 d . . .
H18A H 0.2204 0.2562 0.4778 0.100 Uiso 1 1 calc R . .
H18B H 0.1445 0.1323 0.4655 0.100 Uiso 1 1 calc R . .
C19 C -0.0190(9) 0.2388(6) 0.4844(4) 0.094(2) Uani 1 1 d . . .
H19A H 0.0070 0.2614 0.5388 0.112 Uiso 1 1 calc R . .
H19B H -0.0488 0.3019 0.4624 0.112 Uiso 1 1 calc R . .
C20 C -0.1557(9) 0.1510(7) 0.4684(5) 0.126(3) Uani 1 1 d . . .
H20A H -0.1926 0.1358 0.4148 0.189 Uiso 1 1 calc R . .
H20B H -0.2394 0.1744 0.4946 0.189 Uiso 1 1 calc R . .
H20C H -0.1243 0.0856 0.4853 0.189 Uiso 1 1 calc R . .
C21 C 0.4031(7) 0.2022(5) 0.3666(4) 0.0726(19) Uani 1 1 d . . .
H21A H 0.4790 0.1686 0.3387 0.087 Uiso 1 1 calc R . .
H21B H 0.4220 0.1864 0.4180 0.087 Uiso 1 1 calc R . .
C22 C 0.4343(7) 0.3262(6) 0.3694(4) 0.079(2) Uani 1 1 d . . .
H22A H 0.4180 0.3432 0.3182 0.095 Uiso 1 1 calc R . .
H22B H 0.3597 0.3610 0.3975 0.095 Uiso 1 1 calc R . .
C23 C 0.5996(8) 0.3712(6) 0.4062(5) 0.100(2) Uani 1 1 d . . .
H23A H 0.6735 0.3382 0.3766 0.120 Uiso 1 1 calc R . .
H23B H 0.6169 0.3504 0.4562 0.120 Uiso 1 1 calc R . .
C24 C 0.6341(9) 0.4945(7) 0.4136(5) 0.110(3) Uani 1 1 d . . .
H24A H 0.6235 0.5155 0.3641 0.166 Uiso 1 1 calc R . .
H24B H 0.7403 0.5189 0.4393 0.166 Uiso 1 1 calc R . .
H24C H 0.5606 0.5279 0.4423 0.166 Uiso 1 1 calc R . .
C25 C 0.2054(7) 0.1633(5) 0.2468(4) 0.0721(19) Uani 1 1 d . . .
H25A H 0.0978 0.1298 0.2261 0.086 Uiso 1 1 calc R . .
H25B H 0.2115 0.2414 0.2444 0.086 Uiso 1 1 calc R . .
C26 C 0.3150(11) 0.1157(8) 0.1976(5) 0.126(3) Uani 1 1 d . . .
H26A H 0.3167 0.0389 0.2026 0.152 Uiso 1 1 calc R . .
H26B H 0.4216 0.1542 0.2143 0.152 Uiso 1 1 calc R . .
C27 C 0.2657(14) 0.1244(8) 0.1158(5) 0.138(4) Uani 1 1 d . . .
H27A H 0.1961 0.1807 0.1147 0.165 Uiso 1 1 calc R . .
H27B H 0.3601 0.1519 0.0964 0.165 Uiso 1 1 calc R . .
C28 C 0.1980(18) 0.0422(9) 0.0698(7) 0.267(10) Uani 1 1 d . . .
H28A H 0.1874 -0.0206 0.0953 0.400 Uiso 1 1 calc R . .
H28B H 0.2597 0.0280 0.0296 0.400 Uiso 1 1 calc R . .
H28C H 0.0948 0.0561 0.0489 0.400 Uiso 1 1 calc R . .
H1O H 0.121(5) 0.600(4) 0.111(3) 0.030(17) 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
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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'
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'
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
N7 Cu1 N1 91.6(2) . . ?
N7 Cu1 N6 92.1(2) . . ?
N1 Cu1 N6 171.6(2) . . ?
N7 Cu1 O1 174.8(2) . . ?
N1 Cu1 O1 88.8(2) . . ?
N6 Cu1 O1 88.2(2) . . ?
N3 Cu2 N8 92.1(3) . . ?
N3 Cu2 N2 166.0(2) . . ?
N8 Cu2 N2 91.8(2) . . ?
N3 Cu2 O1 86.4(2) . . ?
N8 Cu2 O1 170.2(2) . . ?
N2 Cu2 O1 87.5(2) . . ?
N3 Cu2 S3 102.58(16) . 2_665 ?
N8 Cu2 S3 105.76(19) . 2_665 ?
N2 Cu2 S3 89.27(14) . 2_665 ?
O1 Cu2 S3 84.04(14) . 2_665 ?
N4 Cu3 N5 175.7(3) . . ?
N4 Cu3 N9 92.1(3) . . ?
N5 Cu3 N9 92.0(2) . . ?
N4 Cu3 O1 87.8(2) . . ?
N5 Cu3 O1 88.3(2) . . ?
N9 Cu3 O1 175.4(2) . . ?
C12 S3 Cu2 108.1(2) . 2_665 ?
Cu1 O1 Cu3 117.7(2) . . ?
Cu1 O1 Cu2 114.3(2) . . ?
Cu3 O1 Cu2 110.4(2) . . ?
Cu1 O1 H1O 107(4) . . ?
Cu3 O1 H1O 99(4) . . ?
Cu2 O1 H1O 107(4) . . ?
C3 N1 N2 106.9(6) . . ?
C3 N1 Cu1 132.7(5) . . ?
N2 N1 Cu1 120.0(4) . . ?
C1 N2 N1 106.5(5) . . ?
C1 N2 Cu2 131.4(5) . . ?
N1 N2 Cu2 121.8(4) . . ?
C6 N3 N4 106.8(6) . . ?
C6 N3 Cu2 131.9(6) . . ?
N4 N3 Cu2 121.3(4) . . ?
C4 N4 N3 107.9(6) . . ?
C4 N4 Cu3 132.2(6) . . ?
N3 N4 Cu3 119.9(4) . . ?
C9 N5 N6 108.0(5) . . ?
C9 N5 Cu3 129.8(5) . . ?
N6 N5 Cu3 122.1(4) . . ?
C7 N6 N5 108.4(5) . . ?
C7 N6 Cu1 129.3(5) . . ?
N5 N6 Cu1 121.2(4) . . ?
C10 N7 Cu1 165.6(6) . . ?
C11 N8 Cu2 162.2(6) . . ?
C12 N9 Cu3 174.3(7) . . ?
C17 N10 C13 111.1(5) . . ?
C17 N10 C21 111.8(5) . . ?
C13 N10 C21 107.8(4) . . ?
C17 N10 C25 105.6(4) . . ?
C13 N10 C25 109.7(5) . . ?
C21 N10 C25 110.8(5) . . ?
N2 C1 C2 110.3(7) . . ?
N2 C1 H1 124.9 . . ?
C2 C1 H1 124.9 . . ?
C3 C2 C1 105.5(7) . . ?
C3 C2 H2 127.3 . . ?
C1 C2 H2 127.3 . . ?
N1 C3 C2 110.8(7) . . ?
N1 C3 H3 124.6 . . ?
C2 C3 H3 124.6 . . ?
N4 C4 C5 110.7(7) . . ?
N4 C4 H4 124.6 . . ?
C5 C4 H4 124.6 . . ?
C4 C5 C6 105.0(7) . . ?
C4 C5 H5 127.5 . . ?
C6 C5 H5 127.5 . . ?
N3 C6 C5 109.5(7) . . ?
N3 C6 H6 125.2 . . ?
C5 C6 H6 125.2 . . ?
N6 C7 C8 109.2(6) . . ?
N6 C7 H7 125.4 . . ?
C8 C7 H7 125.4 . . ?
C7 C8 C9 105.5(6) . . ?
C7 C8 H8 127.2 . . ?
C9 C8 H8 127.2 . . ?
N5 C9 C8 108.8(7) . . ?
N5 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
N7 C10 S1 177.9(7) . . ?
N8 C11 S2 177.9(7) . . ?
N9 C12 S3 179.1(6) . . ?
C14 C13 N10 116.6(5) . . ?
C14 C13 H13A 108.2 . . ?
N10 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
N10 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C15 C14 C13 112.2(6) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 113.8(6) . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
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 . . ?
N10 C17 C18 114.9(5) . . ?
N10 C17 H17A 108.5 . . ?
C18 C17 H17A 108.5 . . ?
N10 C17 H17B 108.5 . . ?
C18 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C19 111.3(5) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 113.6(6) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
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 . . ?
N10 C21 C22 115.2(5) . . ?
N10 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
N10 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C21 111.1(6) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 113.2(6) . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N10 115.5(5) . . ?
C26 C25 H25A 108.4 . . ?
N10 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
N10 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 111.7(7) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 120.7(10) . . ?
C28 C27 H27A 107.1 . . ?
C26 C27 H27A 107.1 . . ?
C28 C27 H27B 107.1 . . ?
C26 C27 H27B 107.1 . . ?
H27A C27 H27B 106.8 . . ?
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 . . ?
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 N7 1.925(6) . ?
Cu1 N1 1.930(5) . ?
Cu1 N6 1.947(5) . ?
Cu1 O1 1.980(4) . ?
Cu2 N3 1.924(5) . ?
Cu2 N8 1.946(6) . ?
Cu2 N2 1.948(5) . ?
Cu2 O1 2.047(4) . ?
Cu2 S3 2.773(2) 2_665 ?
Cu3 N4 1.919(5) . ?
Cu3 N5 1.936(5) . ?
Cu3 N9 1.957(6) . ?
Cu3 O1 2.000(4) . ?
S1 C10 1.615(8) . ?
S2 C11 1.601(8) . ?
S3 C12 1.582(8) . ?
S3 Cu2 2.773(2) 2_665 ?
O1 H1O 0.77(4) . ?
N1 C3 1.344(7) . ?
N1 N2 1.373(6) . ?
N2 C1 1.354(7) . ?
N3 C6 1.354(8) . ?
N3 N4 1.368(7) . ?
N4 C4 1.326(8) . ?
N5 C9 1.346(7) . ?
N5 N6 1.347(6) . ?
N6 C7 1.335(7) . ?
N7 C10 1.151(8) . ?
N8 C11 1.151(8) . ?
N9 C12 1.156(7) . ?
N10 C17 1.505(7) . ?
N10 C13 1.513(7) . ?
N10 C21 1.518(7) . ?
N10 C25 1.538(7) . ?
C1 C2 1.355(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.346(9) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.359(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.370(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(9) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C13 C14 1.510(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.486(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.506(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.526(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.527(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.473(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.520(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.493(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.505(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.491(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.500(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.249(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
