#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:10:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180379 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/48/7204889.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_7204889
loop_
_publ_author_name
'Perruchas, Sandrine'
'Boubekeur, Kamal'
'Auban-Senzier, Pascale'
_publ_section_title
;
 Radical cation salts of TTF derivatives incorporating the
 maleonitriledithiolate copper cluster anion [Cu8(i-mnt)6]4?
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3509
_journal_paper_doi               10.1039/b411014e
_journal_volume                  14
_journal_year                    2004
_chemical_formula_moiety         'C24 Cu8 N12 S12, 4(C12 H28 N), 2(C2 H3 N)'
_chemical_formula_sum            'C76 H118 Cu8 N18 S12'
_chemical_formula_weight         2176.92
_chemical_name_common            (TPA)4[Cu8(i-mnt)6],2MeCN
_chemical_name_systematic
;
tetrakis-tetrapropylamonium-hexa-iso-maleonitrile-
octa-cuprate(I)bis-acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.160(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.1447(8)
_cell_length_b                   21.8075(12)
_cell_length_c                   15.6767(8)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      1.75
_cell_volume                     4947.0(5)
_computing_cell_refinement       'SELECT, CELL  [STOE-IPDS]'
_computing_data_collection       'EXPOSE [STOE-IPDS]'
_computing_data_reduction        'INTEGRATE [STOE-IPDS]'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'stoe IPDS'
_diffrn_measurement_method       'oscillation phi. incr. = 1.1'
_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  0.0784
_diffrn_reflns_av_sigmaI/netI    0.2122
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            38693
_diffrn_reflns_theta_full        25.84
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_T_max  0.7478
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'stoe IPDS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0315
_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
 [0.00000+1.00000exp(6.00(sinθ/λ)²)]/
   [σ²(Fo²)+0.0000+0.0000*P+(0.0000P)²+0.0000sinθ/λ]
 where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                3566
_reflns_number_total             9503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411014e.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7204889
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.08303(5) 0.08777(4) 1.08058(5) 0.04393(19) Uani 1 1 d . . .
Cu2 Cu -0.01828(5) 0.08684(4) 0.89468(5) 0.0435(2) Uani 1 1 d . . .
Cu3 Cu 0.16448(5) -0.02391(4) 1.06285(5) 0.04270(19) Uani 1 1 d . . .
Cu4 Cu -0.06058(5) 0.02826(4) 1.12135(5) 0.04249(19) Uani 1 1 d . . .
S1 S 0.10728(9) 0.06626(7) 0.85300(10) 0.0389(4) Uani 1 1 d . . .
S2 S 0.21857(10) 0.07078(7) 1.05229(10) 0.0396(4) Uani 1 1 d . . .
C1 C 0.2047(3) 0.0851(2) 0.9385(4) 0.0350(12) Uani 1 1 d . . .
C2 C 0.2772(3) 0.1130(3) 0.9168(4) 0.0393(14) Uani 1 1 d . . .
C3 C 0.3606(4) 0.1299(3) 0.9829(5) 0.0486(16) Uani 1 1 d . . .
C4 C 0.2710(4) 0.1290(3) 0.8281(5) 0.0477(16) Uani 1 1 d . . .
N1 N 0.4285(4) 0.1448(3) 1.0316(4) 0.0705(18) Uani 1 1 d . . .
N2 N 0.2700(4) 0.1441(3) 0.7585(4) 0.0719(19) Uani 1 1 d . . .
S3 S 0.16904(9) -0.09300(7) 0.95688(10) 0.0406(3) Uani 1 1 d . . .
S4 S 0.00957(10) -0.15973(7) 1.00212(11) 0.0421(4) Uani 1 1 d . . .
C5 C 0.1181(4) -0.1590(2) 0.9845(3) 0.0363(13) Uani 1 1 d . . .
C6 C 0.1656(4) -0.2130(3) 0.9932(4) 0.0411(14) Uani 1 1 d . . .
C7 C 0.2554(5) -0.2169(3) 0.9792(4) 0.0525(17) Uani 1 1 d . . .
C8 C 0.1285(5) -0.2676(3) 1.0191(4) 0.0505(17) Uani 1 1 d . . .
N3 N 0.3262(4) -0.2198(3) 0.9692(5) 0.080(2) Uani 1 1 d . . .
N4 N 0.0984(5) -0.3101(3) 1.0405(5) 0.0746(18) Uani 1 1 d . . .
S5 S 0.07112(10) 0.06367(7) 1.21613(10) 0.0421(4) Uani 1 1 d . . .
S6 S 0.15862(10) -0.06092(7) 1.19488(10) 0.0409(4) Uani 1 1 d . . .
C9 C 0.1426(3) 0.0014(3) 1.2596(4) 0.0383(13) Uani 1 1 d . . .
C10 C 0.1886(4) 0.0010(3) 1.3487(4) 0.0451(15) Uani 1 1 d . . .
C11 C 0.1812(5) 0.0501(4) 1.4046(5) 0.069(2) Uani 1 1 d . . .
C12 C 0.2509(5) -0.0471(4) 1.3898(5) 0.0556(19) Uani 1 1 d . . .
N6 N 0.3035(4) -0.0833(3) 1.4230(4) 0.0774(19) Uani 1 1 d . . .
N5 N 0.1752(6) 0.0896(4) 1.4495(5) 0.115(3) Uani 1 1 d . . .
N1A N 0.5379(3) 0.1697(2) 0.7546(3) 0.0384(11) Uani 1 1 d . . .
C1A C 0.5205(4) 0.1293(3) 0.6718(4) 0.0544(17) Uani 1 1 d . . .
H1A1 H 0.5196 0.1555 0.6215 0.065 Uiso 1 1 calc R . .
H1A2 H 0.5727 0.1018 0.6805 0.065 Uiso 1 1 calc R . .
C2A C 0.4346(5) 0.0917(4) 0.6469(5) 0.070(2) Uani 1 1 d . . .
H2A1 H 0.3813 0.1186 0.6348 0.084 Uiso 1 1 calc R . .
H2A2 H 0.4339 0.0654 0.6966 0.084 Uiso 1 1 calc R . .
C3A C 0.4283(6) 0.0533(3) 0.5664(5) 0.083(3) Uani 1 1 d . . .
H3A1 H 0.3720 0.0300 0.5515 0.124 Uiso 1 1 calc R . .
H3A2 H 0.4801 0.0259 0.5789 0.124 Uiso 1 1 calc R . .
H3A3 H 0.4287 0.0793 0.5172 0.124 Uiso 1 1 calc R . .
C4A C 0.6334(4) 0.1969(3) 0.7761(5) 0.0589(19) Uani 1 1 d . . .
H4A1 H 0.6457 0.2186 0.8324 0.071 Uiso 1 1 calc R . .
H4A2 H 0.6773 0.1634 0.7850 0.071 Uiso 1 1 calc R . .
C5A C 0.6516(5) 0.2393(4) 0.7097(5) 0.087(3) Uani 1 1 d . . .
H5A1 H 0.6085 0.2732 0.7002 0.104 Uiso 1 1 calc R . .
H5A2 H 0.6412 0.2179 0.6533 0.104 Uiso 1 1 calc R . .
C6A C 0.7490(6) 0.2640(5) 0.7386(6) 0.115(4) Uani 1 1 d . . .
H6A1 H 0.7575 0.2914 0.6937 0.173 Uiso 1 1 calc R . .
H6A2 H 0.7920 0.2306 0.7466 0.173 Uiso 1 1 calc R . .
H6A3 H 0.7593 0.2858 0.7939 0.173 Uiso 1 1 calc R . .
C7A C 0.4654(4) 0.2205(3) 0.7349(5) 0.0549(17) Uani 1 1 d . . .
H7A1 H 0.4683 0.2421 0.6817 0.066 Uiso 1 1 calc R . .
H7A2 H 0.4048 0.2017 0.7214 0.066 Uiso 1 1 calc R . .
C8A C 0.4734(6) 0.2662(4) 0.8067(6) 0.084(3) Uani 1 1 d . . .
H8A1 H 0.5333 0.2860 0.8206 0.100 Uiso 1 1 calc R . .
H8A2 H 0.4690 0.2456 0.8601 0.100 Uiso 1 1 calc R . .
C9A C 0.3996(6) 0.3133(4) 0.7794(6) 0.090(3) Uani 1 1 d . . .
H9A1 H 0.4068 0.3426 0.8267 0.135 Uiso 1 1 calc R . .
H9A2 H 0.3402 0.2939 0.7672 0.135 Uiso 1 1 calc R . .
H9A3 H 0.4040 0.3339 0.7267 0.135 Uiso 1 1 calc R . .
C10A C 0.5302(4) 0.1326(3) 0.8344(4) 0.0484(16) Uani 1 1 d . . .
H10A H 0.5461 0.1591 0.8864 0.058 Uiso 1 1 calc R . .
H10B H 0.4661 0.1206 0.8234 0.058 Uiso 1 1 calc R . .
C11A C 0.5885(4) 0.0765(4) 0.8564(4) 0.0617(19) Uani 1 1 d . . .
H11A H 0.6532 0.0879 0.8724 0.074 Uiso 1 1 calc R . .
H11B H 0.5753 0.0500 0.8044 0.074 Uiso 1 1 calc R . .
C12A C 0.5696(5) 0.0427(3) 0.9324(5) 0.069(2) Uani 1 1 d . . .
H12A H 0.6070 0.0064 0.9452 0.104 Uiso 1 1 calc R . .
H12B H 0.5055 0.0315 0.9165 0.104 Uiso 1 1 calc R . .
H12C H 0.5843 0.0686 0.9843 0.104 Uiso 1 1 calc R . .
N1B N 0.5812(3) 0.1703(2) 1.2872(3) 0.0418(12) Uani 1 1 d . . .
C1B C 0.6485(4) 0.1224(3) 1.2768(5) 0.0621(19) Uani 1 1 d . . .
H1B1 H 0.7083 0.1419 1.2868 0.074 Uiso 1 1 calc R . .
H1B2 H 0.6548 0.0922 1.3236 0.074 Uiso 1 1 calc R . .
C2B C 0.6267(5) 0.0895(4) 1.1907(5) 0.073(2) Uani 1 1 d . . .
H2B1 H 0.6306 0.1177 1.1441 0.088 Uiso 1 1 calc R . .
H2B2 H 0.5640 0.0739 1.1755 0.088 Uiso 1 1 calc R . .
C3B C 0.6933(5) 0.0368(4) 1.1960(5) 0.075(2) Uani 1 1 d . . .
H3B1 H 0.6781 0.0160 1.1396 0.112 Uiso 1 1 calc R . .
H3B2 H 0.6888 0.0087 1.2416 0.112 Uiso 1 1 calc R . .
H3B3 H 0.7552 0.0524 1.2102 0.112 Uiso 1 1 calc R . .
C4B C 0.5771(5) 0.2220(3) 1.2208(5) 0.0625(19) Uani 1 1 d . . .
H4B1 H 0.6393 0.2378 1.2310 0.075 Uiso 1 1 calc R . .
H4B2 H 0.5581 0.2045 1.1612 0.075 Uiso 1 1 calc R . .
C5B C 0.5155(6) 0.2744(4) 1.2224(6) 0.089(3) Uani 1 1 d . . .
H5B1 H 0.5383 0.2958 1.2789 0.107 Uiso 1 1 calc R . .
H5B2 H 0.4541 0.2592 1.2178 0.107 Uiso 1 1 calc R . .
C6B C 0.5100(7) 0.3185(4) 1.1474(6) 0.107(3) Uani 1 1 d . . .
H6B1 H 0.4712 0.3525 1.1516 0.160 Uiso 1 1 calc R . .
H6B2 H 0.4844 0.2980 1.0913 0.160 Uiso 1 1 calc R . .
H6B3 H 0.5708 0.3332 1.1513 0.160 Uiso 1 1 calc R . .
C7B C 0.4865(4) 0.1434(3) 1.2731(5) 0.0528(17) Uani 1 1 d . . .
H7B1 H 0.4492 0.1739 1.2915 0.063 Uiso 1 1 calc R . .
H7B2 H 0.4592 0.1372 1.2095 0.063 Uiso 1 1 calc R . .
C8B C 0.4779(5) 0.0862(4) 1.3177(5) 0.069(2) Uani 1 1 d . . .
H8B1 H 0.5037 0.0913 1.3817 0.083 Uiso 1 1 calc R . .
H8B2 H 0.5127 0.0544 1.2987 0.083 Uiso 1 1 calc R . .
C9B C 0.3768(4) 0.0667(3) 1.2961(5) 0.0633(19) Uani 1 1 d . . .
H9B1 H 0.3728 0.0293 1.3270 0.095 Uiso 1 1 calc R . .
H9B2 H 0.3518 0.0603 1.2329 0.095 Uiso 1 1 calc R . .
H9B3 H 0.3423 0.0982 1.3148 0.095 Uiso 1 1 calc R . .
C10B C 0.6146(5) 0.1945(3) 1.3840(4) 0.0600(18) Uani 1 1 d . . .
H10C H 0.5699 0.2242 1.3915 0.072 Uiso 1 1 calc R . .
H10D H 0.6145 0.1605 1.4239 0.072 Uiso 1 1 calc R . .
C11B C 0.7064(6) 0.2233(4) 1.4128(5) 0.087(3) Uani 1 1 d . . .
H11C H 0.7071 0.2590 1.3760 0.104 Uiso 1 1 calc R . .
H11D H 0.7524 0.1945 1.4052 0.104 Uiso 1 1 calc R . .
C12B C 0.7297(6) 0.2420(4) 1.5082(5) 0.084(3) Uani 1 1 d . . .
H12D H 0.7901 0.2603 1.5263 0.126 Uiso 1 1 calc R . .
H12E H 0.7290 0.2067 1.5445 0.126 Uiso 1 1 calc R . .
H12F H 0.6850 0.2713 1.5154 0.126 Uiso 1 1 calc R . .
C1C C 0.9138(8) -0.0264(6) 1.3873(7) 0.146(5) Uani 1 1 d . . .
H1C1 H 0.9503 -0.0484 1.4387 0.220 Uiso 1 1 calc R . .
H1C2 H 0.9515 -0.0158 1.3499 0.220 Uiso 1 1 calc R . .
H1C3 H 0.8634 -0.0518 1.3544 0.220 Uiso 1 1 calc R . .
C2C C 0.8784(8) 0.0278(7) 1.4152(7) 0.110(3) Uani 1 1 d . . .
N1C N 0.8516(8) 0.0705(5) 1.4385(7) 0.144(4) Uani 1 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 0.0033 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
S4 Cu1 S5 119.93(6) 3_557 . ?
S4 Cu1 S2 116.82(6) 3_557 . ?
S5 Cu1 S2 118.63(6) . . ?
S4 Cu1 Cu4 93.53(5) 3_557 . ?
S5 Cu1 Cu4 51.94(4) . . ?
S2 Cu1 Cu4 142.40(5) . . ?
S4 Cu1 Cu3 140.78(6) 3_557 . ?
S5 Cu1 Cu3 92.94(5) . . ?
S2 Cu1 Cu3 51.69(4) . . ?
Cu4 Cu1 Cu3 90.83(3) . . ?
S4 Cu1 Cu2 50.33(5) 3_557 . ?
S5 Cu1 Cu2 142.36(5) . . ?
S2 Cu1 Cu2 92.53(5) . . ?
Cu4 Cu1 Cu2 90.58(3) . . ?
Cu3 Cu1 Cu2 90.71(3) . . ?
S1 Cu2 S4 118.67(6) . 3_557 ?
S1 Cu2 S6 119.82(6) . 3_557 ?
S4 Cu2 S6 118.19(6) 3_557 3_557 ?
S1 Cu2 Cu4 51.35(4) . 3_557 ?
S4 Cu2 Cu4 139.26(5) 3_557 3_557 ?
S6 Cu2 Cu4 93.88(5) 3_557 3_557 ?
S1 Cu2 Cu3 139.53(5) . 3_557 ?
S4 Cu2 Cu3 93.28(5) 3_557 3_557 ?
S6 Cu2 Cu3 50.73(4) 3_557 3_557 ?
Cu4 Cu2 Cu3 88.33(3) 3_557 3_557 ?
S1 Cu2 Cu1 93.00(5) . . ?
S4 Cu2 Cu1 50.34(5) 3_557 . ?
S6 Cu2 Cu1 139.59(5) 3_557 . ?
Cu4 Cu2 Cu1 89.03(3) 3_557 . ?
Cu3 Cu2 Cu1 89.17(3) 3_557 . ?
S2 Cu3 S6 120.82(7) . . ?
S2 Cu3 S3 117.92(6) . . ?
S6 Cu3 S3 117.12(7) . . ?
S2 Cu3 Cu1 51.99(4) . . ?
S6 Cu3 Cu1 94.77(5) . . ?
S3 Cu3 Cu1 140.21(5) . . ?
S2 Cu3 Cu2 141.87(5) . 3_557 ?
S6 Cu3 Cu2 50.70(4) . 3_557 ?
S3 Cu3 Cu2 92.59(5) . 3_557 ?
Cu1 Cu3 Cu2 90.02(3) . 3_557 ?
S2 Cu3 Cu4 93.45(5) . 3_557 ?
S6 Cu3 Cu4 139.48(5) . 3_557 ?
S3 Cu3 Cu4 50.28(4) . 3_557 ?
Cu1 Cu3 Cu4 90.10(3) . 3_557 ?
Cu2 Cu3 Cu4 89.19(3) 3_557 3_557 ?
S3 Cu4 S5 120.75(7) 3_557 . ?
S3 Cu4 S1 117.17(6) 3_557 3_557 ?
S5 Cu4 S1 117.46(6) . 3_557 ?
S3 Cu4 Cu1 94.44(5) 3_557 . ?
S5 Cu4 Cu1 52.06(5) . . ?
S1 Cu4 Cu1 141.29(5) 3_557 . ?
S3 Cu4 Cu2 140.69(5) 3_557 3_557 ?
S5 Cu4 Cu2 92.76(5) . 3_557 ?
S1 Cu4 Cu2 50.64(4) 3_557 3_557 ?
Cu1 Cu4 Cu2 90.83(3) . 3_557 ?
S3 Cu4 Cu3 50.94(4) 3_557 3_557 ?
S5 Cu4 Cu3 143.00(5) . 3_557 ?
S1 Cu4 Cu3 92.40(5) 3_557 3_557 ?
Cu1 Cu4 Cu3 91.04(3) . 3_557 ?
Cu2 Cu4 Cu3 90.11(3) 3_557 3_557 ?
C1 S1 Cu2 109.39(18) . . ?
C1 S1 Cu4 108.7(2) . 3_557 ?
Cu2 S1 Cu4 78.01(5) . 3_557 ?
C1 S2 Cu3 107.48(19) . . ?
C1 S2 Cu1 109.05(18) . . ?
Cu3 S2 Cu1 76.32(5) . . ?
C2 C1 S1 118.3(4) . . ?
C2 C1 S2 117.4(4) . . ?
S1 C1 S2 124.3(3) . . ?
C1 C2 C4 121.6(5) . . ?
C1 C2 C3 122.2(6) . . ?
C4 C2 C3 116.1(5) . . ?
N1 C3 C2 176.0(7) . . ?
N2 C4 C2 176.2(7) . . ?
C5 S3 Cu4 110.44(18) . 3_557 ?
C5 S3 Cu3 104.80(19) . . ?
Cu4 S3 Cu3 78.78(6) 3_557 . ?
C5 S4 Cu2 104.45(18) . 3_557 ?
C5 S4 Cu1 111.06(19) . 3_557 ?
Cu2 S4 Cu1 79.33(6) 3_557 3_557 ?
C6 C5 S4 118.0(4) . . ?
C6 C5 S3 118.5(4) . . ?
S4 C5 S3 123.5(3) . . ?
C5 C6 C8 120.5(5) . . ?
C5 C6 C7 121.9(6) . . ?
C8 C6 C7 117.6(5) . . ?
N3 C7 C6 179.2(8) . . ?
N4 C8 C6 178.7(8) . . ?
C9 S5 Cu4 108.6(2) . . ?
C9 S5 Cu1 109.73(19) . . ?
Cu4 S5 Cu1 75.99(6) . . ?
C9 S6 Cu2 106.81(18) . 3_557 ?
C9 S6 Cu3 107.7(2) . . ?
Cu2 S6 Cu3 78.57(6) 3_557 . ?
C10 C9 S5 118.4(5) . . ?
C10 C9 S6 118.1(5) . . ?
S5 C9 S6 123.6(3) . . ?
C9 C10 C11 121.4(6) . . ?
C9 C10 C12 122.4(6) . . ?
C11 C10 C12 116.1(6) . . ?
N5 C11 C10 179.9(11) . . ?
N6 C12 C10 176.9(8) . . ?
C4A N1A C10A 109.1(4) . . ?
C4A N1A C1A 109.2(5) . . ?
C10A N1A C1A 110.9(5) . . ?
C4A N1A C7A 110.2(5) . . ?
C10A N1A C7A 109.1(4) . . ?
C1A N1A C7A 108.3(5) . . ?
C2A C1A N1A 117.2(5) . . ?
C2A C1A H1A1 108.0 . . ?
N1A C1A H1A1 108.0 . . ?
C2A C1A H1A2 108.0 . . ?
N1A C1A H1A2 108.0 . . ?
H1A1 C1A H1A2 107.2 . . ?
C1A C2A C3A 111.3(6) . . ?
C1A C2A H2A1 109.4 . . ?
C3A C2A H2A1 109.4 . . ?
C1A C2A H2A2 109.4 . . ?
C3A C2A H2A2 109.4 . . ?
H2A1 C2A H2A2 108.0 . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C5A C4A N1A 117.1(6) . . ?
C5A C4A H4A1 108.0 . . ?
N1A C4A H4A1 108.0 . . ?
C5A C4A H4A2 108.0 . . ?
N1A C4A H4A2 108.0 . . ?
H4A1 C4A H4A2 107.3 . . ?
C4A C5A C6A 112.4(7) . . ?
C4A C5A H5A1 109.1 . . ?
C6A C5A H5A1 109.1 . . ?
C4A C5A H5A2 109.1 . . ?
C6A C5A H5A2 109.1 . . ?
H5A1 C5A H5A2 107.9 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C8A C7A N1A 116.3(6) . . ?
C8A C7A H7A1 108.2 . . ?
N1A C7A H7A1 108.2 . . ?
C8A C7A H7A2 108.2 . . ?
N1A C7A H7A2 108.2 . . ?
H7A1 C7A H7A2 107.4 . . ?
C7A C8A C9A 111.2(7) . . ?
C7A C8A H8A1 109.4 . . ?
C9A C8A H8A1 109.4 . . ?
C7A C8A H8A2 109.4 . . ?
C9A C8A H8A2 109.4 . . ?
H8A1 C8A H8A2 108.0 . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C11A C10A N1A 116.3(5) . . ?
C11A C10A H10A 108.2 . . ?
N1A C10A H10A 108.2 . . ?
C11A C10A H10B 108.2 . . ?
N1A C10A H10B 108.2 . . ?
H10A C10A H10B 107.4 . . ?
C10A C11A C12A 110.5(5) . . ?
C10A C11A H11A 109.6 . . ?
C12A C11A H11A 109.6 . . ?
C10A C11A H11B 109.6 . . ?
C12A C11A H11B 109.6 . . ?
H11A C11A H11B 108.1 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C1B N1B C7B 111.2(5) . . ?
C1B N1B C4B 109.4(5) . . ?
C7B N1B C4B 110.1(5) . . ?
C1B N1B C10B 108.0(5) . . ?
C7B N1B C10B 107.4(5) . . ?
C4B N1B C10B 110.7(5) . . ?
C2B C1B N1B 117.5(6) . . ?
C2B C1B H1B1 107.9 . . ?
N1B C1B H1B1 107.9 . . ?
C2B C1B H1B2 107.9 . . ?
N1B C1B H1B2 107.9 . . ?
H1B1 C1B H1B2 107.2 . . ?
C1B C2B C3B 110.6(6) . . ?
C1B C2B H2B1 109.5 . . ?
C3B C2B H2B1 109.5 . . ?
C1B C2B H2B2 109.5 . . ?
C3B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 108.1 . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C5B C4B N1B 117.3(6) . . ?
C5B C4B H4B1 108.0 . . ?
N1B C4B H4B1 108.0 . . ?
C5B C4B H4B2 108.0 . . ?
N1B C4B H4B2 108.0 . . ?
H4B1 C4B H4B2 107.2 . . ?
C4B C5B C6B 111.7(8) . . ?
C4B C5B H5B1 109.3 . . ?
C6B C5B H5B1 109.3 . . ?
C4B C5B H5B2 109.3 . . ?
C6B C5B H5B2 109.3 . . ?
H5B1 C5B H5B2 107.9 . . ?
C5B C6B H6B1 109.5 . . ?
C5B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C5B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C8B C7B N1B 118.7(5) . . ?
C8B C7B H7B1 107.6 . . ?
N1B C7B H7B1 107.6 . . ?
C8B C7B H7B2 107.6 . . ?
N1B C7B H7B2 107.6 . . ?
H7B1 C7B H7B2 107.1 . . ?
C7B C8B C9B 111.0(6) . . ?
C7B C8B H8B1 109.4 . . ?
C9B C8B H8B1 109.4 . . ?
C7B C8B H8B2 109.4 . . ?
C9B C8B H8B2 109.4 . . ?
H8B1 C8B H8B2 108.0 . . ?
C8B C9B H9B1 109.5 . . ?
C8B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C11B C10B N1B 117.0(6) . . ?
C11B C10B H10C 108.0 . . ?
N1B C10B H10C 108.0 . . ?
C11B C10B H10D 108.0 . . ?
N1B C10B H10D 108.0 . . ?
H10C C10B H10D 107.3 . . ?
C10B C11B C12B 110.4(7) . . ?
C10B C11B H11C 109.6 . . ?
C12B C11B H11C 109.6 . . ?
C10B C11B H11D 109.6 . . ?
C12B C11B H11D 109.6 . . ?
H11C C11B H11D 108.1 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C2C C1C H1C1 109.5 . . ?
C2C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
C2C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
N1C C2C C1C 178.8(14) . . ?
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 S4 2.2445(17) 3_557 ?
Cu1 S5 2.2473(17) . ?
Cu1 S2 2.2548(16) . ?
Cu1 Cu4 2.7647(11) . ?
Cu1 Cu3 2.7808(11) . ?
Cu1 Cu2 2.8651(11) . ?
Cu2 S1 2.2311(16) . ?
Cu2 S4 2.2440(17) 3_557 ?
Cu2 S6 2.2467(16) 3_557 ?
Cu2 Cu4 2.8226(11) 3_557 ?
Cu2 Cu3 2.8458(11) 3_557 ?
Cu3 S2 2.2456(17) . ?
Cu3 S6 2.2476(17) . ?
Cu3 S3 2.2587(17) . ?
Cu3 Cu2 2.8458(11) 3_557 ?
Cu3 Cu4 2.8534(11) 3_557 ?
Cu4 S3 2.2376(17) 3_557 ?
Cu4 S5 2.2436(17) . ?
Cu4 S1 2.2535(17) 3_557 ?
Cu4 Cu2 2.8226(11) 3_557 ?
Cu4 Cu3 2.8534(11) 3_557 ?
S1 C1 1.724(5) . ?
S1 Cu4 2.2535(17) 3_557 ?
S2 C1 1.762(6) . ?
C1 C2 1.383(7) . ?
C2 C4 1.410(9) . ?
C2 C3 1.426(8) . ?
C3 N1 1.132(7) . ?
C4 N2 1.135(8) . ?
S3 C5 1.747(6) . ?
S3 Cu4 2.2376(17) 3_557 ?
S4 C5 1.745(6) . ?
S4 Cu2 2.2440(17) 3_557 ?
S4 Cu1 2.2445(17) 3_557 ?
C5 C6 1.366(7) . ?
C6 C8 1.427(9) . ?
C6 C7 1.443(9) . ?
C7 N3 1.129(8) . ?
C8 N4 1.125(8) . ?
S5 C9 1.745(6) . ?
S6 C9 1.754(6) . ?
S6 Cu2 2.2467(16) 3_557 ?
C9 C10 1.366(8) . ?
C10 C11 1.410(10) . ?
C10 C12 1.429(9) . ?
C11 N5 1.132(9) . ?
C12 N6 1.133(8) . ?
N1A C4A 1.506(7) . ?
N1A C10A 1.522(7) . ?
N1A C1A 1.527(7) . ?
N1A C7A 1.527(7) . ?
C1A C2A 1.489(9) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A C3A 1.494(10) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A H3A1 0.9600 . ?
C3A H3A2 0.9600 . ?
C3A H3A3 0.9600 . ?
C4A C5A 1.478(9) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A C6A 1.509(10) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C7A C8A 1.480(10) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A C9A 1.485(10) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A C11A 1.488(9) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A C12A 1.499(9) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
N1B C1B 1.502(8) . ?
N1B C7B 1.505(7) . ?
N1B C4B 1.523(8) . ?
N1B C10B 1.544(8) . ?
C1B C2B 1.477(9) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2B C3B 1.515(9) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3B H3B1 0.9600 . ?
C3B H3B2 0.9600 . ?
C3B H3B3 0.9600 . ?
C4B C5B 1.482(10) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C5B C6B 1.502(11) . ?
C5B H5B1 0.9700 . ?
C5B H5B2 0.9700 . ?
C6B H6B1 0.9600 . ?
C6B H6B2 0.9600 . ?
C6B H6B3 0.9600 . ?
C7B C8B 1.453(9) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B C9B 1.528(8) . ?
C8B H8B1 0.9700 . ?
C8B H8B2 0.9700 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C10B C11B 1.469(9) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B C12B 1.490(10) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C1C C2C 1.420(15) . ?
C1C H1C1 0.9600 . ?
C1C H1C2 0.9600 . ?
C1C H1C3 0.9600 . ?
C2C N1C 1.118(13) . ?
