#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/85/2208504.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2208504
loop_
_publ_author_name
'Jeß, Inke'
'Näther, Christian'
_publ_section_title
Tetra-μ₂-cyano-κ⁸C:N-μ₂-2,6-dimethylpyrazine-κ²N:N'-hexakis(2,6-dimethylpyrazine-κN)octa-μ₂-thiocyanato-κ¹⁶N:S-decacopper(I,II)
_journal_coeditor_code           BT2007
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m721
_journal_page_last               m723
_journal_paper_doi               10.1107/S1600536806005770
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu10 (C N)4 (N C S)8 (C6 H8 N2)7]'
_chemical_formula_moiety         'C54 H56 Cu10 N26 S8'
_chemical_formula_sum            'C54 H56 Cu10 N26 S8'
_chemical_formula_weight         1961.13
_chemical_name_systematic
;
Tetra-μ₂-cyano-κ⁸C:N-μ₂-2,5-dimethylpyrazine-κ²N:N'-
hexakis(2,5-dimethylpyrazine-\kN)octa-μ₂-thiocyanato-κ¹⁶N:S-
decacopper(I,II)
;
_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                97.837(11)
_cell_angle_beta                 109.463(10)
_cell_angle_gamma                92.057(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2406(7)
_cell_length_b                   13.2211(12)
_cell_length_c                   14.7809(14)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      3
_cell_volume                     1862.1(3)
_computing_cell_refinement       'IPDS Program Package'
_computing_data_collection       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Program Package'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       φ
_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  0.1065
_diffrn_reflns_av_sigmaI/netI    0.1752
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11439
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.804
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0590
_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)+(0.0393P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                3143
_reflns_number_total             6451
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2007.cif
_cod_data_source_block           I
_cod_database_code               2208504
_cod_database_fobs_code          2208504
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 1.32809(12) 0.82344(8) 0.86389(9) 0.0295(3) Uani d . 1 . .
Cu Cu2 1.0000 1.0000 1.0000 0.0280(4) Uani d S 1 . .
Cu Cu3 0.5000 0.5000 1.0000 0.0292(4) Uani d S 1 . .
Cu Cu4 0.81470(12) 0.63714(9) 0.84493(10) 0.0360(4) Uani d . 1 . .
Cu Cu5 0.75140(13) 0.76216(9) 0.68637(10) 0.0360(4) Uani d . 1 . .
Cu Cu6 1.25651(14) 0.64163(10) 0.69705(13) 0.0529(5) Uani d . 1 . .
S S1 0.6927(3) 0.58009(18) 0.6656(2) 0.0317(6) Uani d . 1 . .
C C61 0.5349(9) 0.5913(6) 0.6719(7) 0.023(2) Uani d . 1 . .
N N61 0.4274(8) 0.6012(6) 0.6781(6) 0.035(2) Uani d . 1 . .
S S2 0.7838(2) 0.83457(17) 0.84905(18) 0.0259(6) Uani d . 1 . .
C C62 0.6244(10) 0.8345(6) 0.8586(7) 0.022(2) Uani d . 1 . .
N N62 0.5159(8) 0.8331(5) 0.8665(6) 0.0241(18) Uani d . 1 . .
S S3 1.2838(2) 0.63054(16) 0.86398(18) 0.0242(5) Uani d . 1 . .
C C63 1.1246(9) 0.6344(6) 0.8662(6) 0.0174(19) Uani d . 1 . .
N N63 1.0104(8) 0.6367(5) 0.8639(6) 0.0265(19) Uani d . 1 . .
S S4 1.2072(2) 0.81454(17) 0.68200(19) 0.0283(6) Uani d . 1 . .
C C64 1.0432(10) 0.7994(6) 0.6749(7) 0.022(2) Uani d . 1 . .
N N64 0.9268(9) 0.7888(6) 0.6687(6) 0.032(2) Uani d . 1 . .
N N51 0.6187(8) 0.5499(5) 0.9367(6) 0.0278(19) Uani d . 1 . .
C C51 0.6969(10) 0.5838(6) 0.9038(7) 0.025(2) Uani d . 1 . .
N N52 1.1375(8) 0.9284(5) 0.9628(6) 0.030(2) Uani d . 1 . .
C C52 1.2154(10) 0.8876(6) 0.9283(7) 0.027(2) Uani d . 1 . .
N N1 0.3530(9) 0.8737(6) 0.4523(7) 0.040(2) Uani d . 1 . .
C C1 0.4034(11) 0.9251(7) 0.5433(8) 0.031(2) Uani d . 1 . .
C C2 0.5150(10) 0.8927(7) 0.6121(8) 0.032(2) Uani d . 1 . .
H H2 0.5524 0.9331 0.6738 0.038 Uiso calc R 1 . .
N N2 0.5728(8) 0.8048(6) 0.5943(7) 0.035(2) Uani d . 1 . .
C C3 0.5165(10) 0.7517(7) 0.5041(8) 0.036(3) Uani d . 1 . .
H H3 0.5518 0.6895 0.4886 0.043 Uiso calc R 1 . .
C C4 0.4092(11) 0.7855(7) 0.4337(8) 0.040(3) Uani d . 1 . .
C C5 0.3368(12) 1.0190(7) 0.5670(9) 0.049(3) Uani d . 1 . .
H H5A 0.3019 1.0518 0.5098 0.073 Uiso calc R 1 . .
H H5B 0.4048 1.0661 0.6187 0.073 Uiso calc R 1 . .
H H5C 0.2603 1.0000 0.5880 0.073 Uiso calc R 1 . .
C C6 0.3574(13) 0.7308(10) 0.3292(9) 0.068(4) Uani d . 1 . .
H H6A 0.2657 0.7508 0.2955 0.102 Uiso calc R 1 . .
H H6B 0.3523 0.6573 0.3285 0.102 Uiso calc R 1 . .
H H6C 0.4210 0.7493 0.2969 0.102 Uiso calc R 1 . .
N N11 0.3282(9) 0.2057(5) 0.7503(6) 0.033(2) Uani d . 1 . .
C C11 0.3219(11) 0.2994(7) 0.7260(8) 0.032(2) Uani d . 1 . .
C C12 0.3771(10) 0.3840(7) 0.7980(7) 0.030(2) Uani d . 1 . .
H H12 0.3777 0.4493 0.7796 0.036 Uiso calc R 1 . .
N N12 0.4308(8) 0.3760(5) 0.8949(6) 0.0264(19) Uani d . 1 . .
C C13 0.4296(10) 0.2803(6) 0.9162(7) 0.028(2) Uani d . 1 . .
H H13 0.4609 0.2711 0.9817 0.034 Uiso calc R 1 . .
C C14 0.3838(11) 0.1949(7) 0.8447(8) 0.034(2) Uani d . 1 . .
C C15 0.2525(14) 0.3118(8) 0.6233(8) 0.054(3) Uani d . 1 . .
H H15A 0.2910 0.2679 0.5822 0.080 Uiso calc R 1 . .
H H15B 0.2676 0.3826 0.6160 0.080 Uiso calc R 1 . .
H H15C 0.1536 0.2930 0.6044 0.080 Uiso calc R 1 . .
C C16 0.3918(14) 0.0884(7) 0.8685(8) 0.056(4) Uani d . 1 . .
H H16A 0.3234 0.0421 0.8163 0.084 Uiso calc R 1 . .
H H16B 0.3731 0.0869 0.9285 0.084 Uiso calc R 1 . .
H H16C 0.4841 0.0671 0.8761 0.084 Uiso calc R 1 . .
N N21 0.9976(8) 1.2235(5) 0.7660(6) 0.0292(19) Uani d . 1 . .
C C21 0.9937(9) 1.1217(7) 0.7428(7) 0.026(2) Uani d . 1 . .
C C22 0.9914(9) 1.0580(6) 0.8085(7) 0.028(2) Uani d . 1 . .
H H22 0.9925 0.9872 0.7904 0.033 Uiso calc R 1 . .
N N22 0.9876(8) 1.0923(5) 0.8974(6) 0.0266(19) Uani d . 1 . .
C C23 0.9874(10) 1.1948(6) 0.9191(7) 0.029(2) Uani d . 1 . .
H H23 0.9834 1.2229 0.9800 0.035 Uiso calc R 1 . .
C C24 0.9928(10) 1.2598(6) 0.8537(7) 0.026(2) Uani d . 1 . .
C C25 0.9993(11) 1.0791(7) 0.6442(7) 0.036(3) Uani d . 1 . .
H H25A 0.9328 1.1104 0.5947 0.055 Uiso calc R 1 . .
H H25B 0.9766 1.0055 0.6315 0.055 Uiso calc R 1 . .
H H25C 1.0921 1.0940 0.6430 0.055 Uiso calc R 1 . .
C C26 0.9936(13) 1.3729(7) 0.8803(9) 0.053(3) Uani d . 1 . .
H H26A 1.0732 1.4070 0.8718 0.079 Uiso calc R 1 . .
H H26B 0.9993 1.3890 0.9476 0.079 Uiso calc R 1 . .
H H26C 0.9088 1.3961 0.8388 0.079 Uiso calc R 1 . .
N N31 1.0976(11) 0.5584(8) 0.5851(13) 0.088(5) Uani d . 1 C .
C C31 1.0068(14) 0.4883(10) 0.5922(15) 0.071(5) Uani d . 1 . .
H H31 1.0088 0.4773 0.6542 0.086 Uiso calc PR 0.50 A 2
C C34 1.0924(15) 0.5700(10) 0.4908(17) 0.085(6) Uani d . 1 . .
H H34 1.1566 0.6178 0.4829 0.102 Uiso calc PR 0.50 B 2
C C35 1.001(2) 0.4688(17) 0.6646(18) 0.050(7) Uani d P 0.50 C 1
H H35A 1.0892 0.4471 0.7024 0.075 Uiso calc PR 0.50 C 1
H H35B 0.9281 0.4141 0.6513 0.075 Uiso calc PR 0.50 C 1
H H35C 0.9797 0.5291 0.7009 0.075 Uiso calc PR 0.50 C 1
C C36 1.176(2) 0.6359(14) 0.4564(17) 0.045(6) Uani d P 0.50 C 1
H H36A 1.1989 0.7022 0.4977 0.068 Uiso calc PR 0.50 C 1
H H36B 1.1246 0.6446 0.3902 0.068 Uiso calc PR 0.50 C 1
H H36C 1.2614 0.6048 0.4583 0.068 Uiso calc PR 0.50 C 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C52 Cu1 N62 . 1_655 139.8(4) y
C52 Cu1 S4 . . 108.5(3) y
N62 Cu1 S4 1_655 . 98.3(2) y
C52 Cu1 S3 . . 105.0(3) y
N62 Cu1 S3 1_655 . 101.8(2) y
S4 Cu1 S3 . . 95.25(9) ?
N52 Cu2 N52 2_777 . 180.0(5) y
N52 Cu2 N22 2_777 2_777 89.7(3) y
N52 Cu2 N22 . 2_777 90.3(3) y
N52 Cu2 N22 2_777 . 90.3(3) y
N52 Cu2 N22 . . 89.7(3) y
N22 Cu2 N22 2_777 . 180.000(3) y
N51 Cu3 N51 2_667 . 180.000(2) y
N51 Cu3 N12 2_667 2_667 90.9(3) y
N51 Cu3 N12 . 2_667 89.1(3) y
N51 Cu3 N12 2_667 . 89.1(3) y
N51 Cu3 N12 . . 90.9(3) ?
N12 Cu3 N12 2_667 . 180.0000(10) y
C51 Cu4 N63 . . 135.0(4) y
C51 Cu4 S1 . . 104.7(3) y
N63 Cu4 S1 . . 105.2(2) y
C51 Cu4 S2 . . 107.5(3) y
N63 Cu4 S2 . . 100.6(2) y
S1 Cu4 S2 . . 98.06(9) y
C51 Cu4 Cu5 . . 129.7(3) y
N63 Cu4 Cu5 . . 95.3(2) y
S1 Cu4 Cu5 . . 51.49(6) y
S2 Cu4 Cu5 . . 49.74(6) y
N64 Cu5 N2 . . 120.8(3) y
N64 Cu5 S2 . . 105.9(3) y
N2 Cu5 S2 . . 110.3(3) y
N64 Cu5 S1 . . 110.4(2) y
N2 Cu5 S1 . . 100.2(2) y
S2 Cu5 S1 . . 108.83(10) y
N64 Cu5 Cu4 . . 104.7(2) y
N2 Cu5 Cu4 . . 134.1(2) y
S2 Cu5 Cu4 . . 57.99(7) y
S1 Cu5 Cu4 . . 54.71(8) y
N61 Cu6 N31 1_655 . 106.2(4) y
N61 Cu6 S4 1_655 . 116.2(2) y
N31 Cu6 S4 . . 103.4(3) y
N61 Cu6 S3 1_655 . 106.7(3) y
N31 Cu6 S3 . . 121.0(4) y
S4 Cu6 S3 . . 103.97(10) y
C61 S1 Cu5 . . 94.9(3) ?
C61 S1 Cu4 . . 94.1(3) ?
Cu5 S1 Cu4 . . 73.79(8) ?
N61 C61 S1 . . 178.2(9) ?
C61 N61 Cu6 . 1_455 170.5(8) ?
C62 S2 Cu5 . . 106.4(3) ?
C62 S2 Cu4 . . 98.7(3) ?
Cu5 S2 Cu4 . . 72.28(8) ?
N62 C62 S2 . . 178.6(9) ?
C62 N62 Cu1 . 1_455 173.3(8) ?
C63 S3 Cu6 . . 103.6(3) ?
C63 S3 Cu1 . . 96.5(3) ?
Cu6 S3 Cu1 . . 75.99(8) ?
N63 C63 S3 . . 177.3(9) ?
C63 N63 Cu4 . . 173.8(8) ?
C64 S4 Cu6 . . 96.3(3) ?
C64 S4 Cu1 . . 100.3(3) ?
Cu6 S4 Cu1 . . 77.18(9) ?
N64 C64 S4 . . 179.2(9) ?
C64 N64 Cu5 . . 167.3(8) ?
C51 N51 Cu3 . . 175.6(8) ?
N51 C51 Cu4 . . 177.0(8) ?
C52 N52 Cu2 . . 171.6(8) ?
N52 C52 Cu1 . . 175.4(9) ?
C1 N1 C4 . . 117.1(9) ?
N1 C1 C2 . . 120.7(9) ?
N1 C1 C5 . . 118.0(10) ?
C2 C1 C5 . . 121.3(10) ?
N2 C2 C1 . . 122.6(10) ?
N2 C2 H2 . . 118.7 ?
C1 C2 H2 . . 118.7 ?
C3 N2 C2 . . 115.8(9) ?
C3 N2 Cu5 . . 119.3(6) ?
C2 N2 Cu5 . . 124.3(7) ?
N2 C3 C4 . . 122.1(9) ?
N2 C3 H3 . . 118.9 ?
C4 C3 H3 . . 118.9 ?
N1 C4 C3 . . 121.5(10) ?
N1 C4 C6 . . 116.8(10) ?
C3 C4 C6 . . 121.4(9) ?
C1 C5 H5A . . 109.5 ?
C1 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C1 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C4 C6 H6A . . 109.5 ?
C4 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C4 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C11 N11 C14 . . 119.4(8) ?
N11 C11 C12 . . 119.4(9) ?
N11 C11 C15 . . 119.5(9) ?
C12 C11 C15 . . 121.1(8) ?
N12 C12 C11 . . 122.7(8) ?
N12 C12 H12 . . 118.7 ?
C11 C12 H12 . . 118.7 ?
C13 N12 C12 . . 115.7(8) ?
C13 N12 Cu3 . . 121.7(7) ?
C12 N12 Cu3 . . 122.5(6) ?
N12 C13 C14 . . 122.1(9) ?
N12 C13 H13 . . 118.9 ?
C14 C13 H13 . . 118.9 ?
N11 C14 C13 . . 120.5(8) ?
N11 C14 C16 . . 117.6(9) ?
C13 C14 C16 . . 121.9(9) ?
C11 C15 H15A . . 109.5 ?
C11 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C11 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C24 N21 C21 . . 117.2(7) ?
N21 C21 C22 . . 121.0(8) ?
N21 C21 C25 . . 118.1(8) ?
C22 C21 C25 . . 120.9(8) ?
N22 C22 C21 . . 123.1(8) ?
N22 C22 H22 . . 118.4 ?
C21 C22 H22 . . 118.4 ?
C22 N22 C23 . . 115.5(8) ?
C22 N22 Cu2 . . 123.5(6) ?
C23 N22 Cu2 . . 120.7(6) ?
N22 C23 C24 . . 121.7(9) ?
N22 C23 H23 . . 119.2 ?
C24 C23 H23 . . 119.2 ?
N21 C24 C23 . . 121.5(8) ?
N21 C24 C26 . . 118.2(8) ?
C23 C24 C26 . . 120.3(8) ?
C21 C25 H25A . . 109.5 ?
C21 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C21 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C31 N31 C34 . . 116.9(14) ?
C31 N31 Cu6 . . 126.6(15) ?
C34 N31 Cu6 . . 116.2(9) ?
C35 C31 N31 . . 125(2) ?
C35 C31 C34 . 2_766 113.8(17) ?
N31 C31 C34 . 2_766 121.6(16) ?
C35 C31 H31 . . 5.4 ?
N31 C31 H31 . . 119.2 ?
C34 C31 H31 2_766 . 119.2 ?
N31 C34 C31 . 2_766 121.5(12) ?
N31 C34 C36 . . 131.7(18) ?
C31 C34 C36 2_766 . 106.8(19) ?
N31 C34 H34 . . 119.3 ?
C31 C34 H34 2_766 . 119.3 ?
C36 C34 H34 . . 12.4 ?
C31 C35 H35A . . 109.5 ?
C31 C35 H35B . . 109.5 ?
C31 C35 H35C . . 109.5 ?
C34 C36 H36A . . 109.5 ?
C34 C36 H36B . . 109.5 ?
C34 C36 H36C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 C52 . 1.881(9) y
Cu1 N62 1_655 1.910(7) y
Cu1 S4 . 2.542(3) y
Cu1 S3 . 2.574(2) y
Cu2 N52 2_777 1.910(8) y
Cu2 N52 . 1.910(8) y
Cu2 N22 2_777 2.047(7) y
Cu2 N22 . 2.047(7) y
Cu3 N51 2_667 1.912(7) y
Cu3 N51 . 1.912(7) y
Cu3 N12 2_667 2.023(7) y
Cu3 N12 . 2.023(7) y
Cu4 C51 . 1.875(9) y
Cu4 N63 . 1.929(8) y
Cu4 S1 . 2.517(3) y
Cu4 S2 . 2.636(3) y
Cu4 Cu5 . 2.9609(18) y
Cu5 N64 . 1.927(8) y
Cu5 N2 . 2.035(8) y
Cu5 S2 . 2.372(3) y
Cu5 S1 . 2.413(3) y
Cu6 N61 1_655 1.945(8) y
Cu6 N31 . 2.044(14) y
Cu6 S4 . 2.383(3) y
Cu6 S3 . 2.414(3) y
S1 C61 . 1.659(9) y
C61 N61 . 1.145(11) y
N61 Cu6 1_455 1.945(8) y
S2 C62 . 1.684(9) ?
C62 N62 . 1.155(10) ?
N62 Cu1 1_455 1.910(7) y
S3 C63 . 1.644(8) ?
C63 N63 . 1.160(10) ?
S4 C64 . 1.651(9) ?
C64 N64 . 1.166(11) ?
N51 C51 . 1.171(10) ?
N52 C52 . 1.190(11) ?
N1 C1 . 1.342(13) ?
N1 C4 . 1.355(12) ?
C1 C2 . 1.380(13) ?
C1 C5 . 1.493(13) ?
C2 N2 . 1.356(11) ?
C2 H2 . 0.9400 ?
N2 C3 . 1.344(13) ?
C3 C4 . 1.374(14) ?
C3 H3 . 0.9400 ?
C4 C6 . 1.521(15) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C5 H5C . 0.9700 ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C6 H6C . 0.9700 ?
N11 C11 . 1.334(11) ?
N11 C14 . 1.350(12) ?
C11 C12 . 1.390(13) ?
C11 C15 . 1.480(14) ?
C12 N12 . 1.372(12) ?
C12 H12 . 0.9400 ?
N12 C13 . 1.346(10) ?
C13 C14 . 1.384(12) ?
C13 H13 . 0.9400 ?
C14 C16 . 1.496(12) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C15 H15C . 0.9700 ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C16 H16C . 0.9700 ?
N21 C24 . 1.337(11) ?
N21 C21 . 1.339(11) ?
C21 C22 . 1.375(12) ?
C21 C25 . 1.509(13) ?
C22 N22 . 1.344(11) ?
C22 H22 . 0.9400 ?
N22 C23 . 1.350(10) ?
C23 C24 . 1.391(12) ?
C23 H23 . 0.9400 ?
C24 C26 . 1.493(12) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C25 H25C . 0.9700 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C26 H26C . 0.9700 ?
N31 C31 . 1.329(14) ?
N31 C34 . 1.41(2) ?
C31 C35 . 1.15(3) ?
C31 C34 2_766 1.41(2) ?
C31 H31 . 0.9400 ?
C34 C31 2_766 1.41(2) ?
C34 C36 . 1.45(2) ?
C34 H34 . 0.9400 ?
C35 H35A . 0.9700 ?
C35 H35B . 0.9700 ?
C35 H35C . 0.9700 ?
C36 H36A . 0.9700 ?
C36 H36B . 0.9700 ?
C36 H36C . 0.9700 ?
