#------------------------------------------------------------------------------
#$Date: 2017-09-25 02:24:04 +0300 (Mon, 25 Sep 2017) $
#$Revision: 201214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/01/2100184.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_2100184
loop_
_publ_author_name
'Tonci Balic-Zunic'
'Konstantin Mariolacos'
'Emil Makovicky'
_publ_section_title
;
 Structure of a synthetic halogen sulfosalt, Cu₃Bi₂S₃I₃
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              239
_journal_page_last               245
_journal_paper_doi               10.1107/S0108768105008530
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'Bi2 Cu3.26 I2.62 S3.38'
_chemical_formula_weight         1065.97
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 110.572(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.056(6)
_cell_length_b                   4.1048(9)
_cell_length_c                   10.580(2)
_cell_measurement_reflns_used    1398
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      32.25
_cell_measurement_theta_min      5.95
_cell_volume                     1140.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'SMART 1000CCD, P4'
_diffrn_measurement_method       '\v and ο 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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5437
_diffrn_reflns_theta_full        33.73
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_min         5.82
_exptl_absorpt_coefficient_mu    44.858
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1814
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.940
_refine_diff_density_min         -4.595
_refine_ls_extinction_coef       0.00022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0485
_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)+(0.0719P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                1471
_reflns_number_total             2276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lc5011.cif
_cod_data_source_block           j94am
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2100184
_cod_database_fobs_code          2100184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_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
_atom_site_type_symbol
Bi1 0.48704(2) 0.0000 0.78263(5) 0.01894(17) Uani d S 1 . . Bi
Bi2A 0.24529(13) 0.0000 0.1594(3) 0.0344(5) Uani d SP 0.674(7) . . Bi
Bi2B 0.26089(19) 0.0000 0.1927(5) 0.0344(5) Uani d SP 0.326(7) . . Bi
I1 0.07651(4) 0.0000 0.01201(10) 0.0212(2) Uani d S 1 . . I
I2 0.31470(4) 0.0000 0.65380(12) 0.0276(3) Uani d S 1 . . I
I3 0.17145(19) 0.0000 0.6766(7) 0.0201(7) Uani d SP 0.625(5) . . I
S4 0.1775(16) 0.0000 0.668(5) 0.0201(7) Uani d SP 0.38 . . S
Cu1A 0.05644(13) 0.0000 0.5831(3) 0.0354(10) Uani d SP 0.811(10) . . Cu
Cu1B 0.0921(6) 0.0000 0.6855(13) 0.0354(10) Uani d SP 0.19 . . Cu
Cu2 0.38565(11) 0.0000 0.1130(3) 0.0684(10) Uani d S 1 . . Cu
Cu3A 0.1472(3) 0.0000 0.4567(10) 0.0373(13) Uani d SP 0.368(8) . . Cu
Cu3B 0.1262(3) 0.0000 0.2962(10) 0.0373(13) Uani d SP 0.322(6) . . Cu
Cu3C 0.1403(3) 0.0000 0.3855(14) 0.0373(13) Uani d SP 0.319(7) . . Cu
Cu4 0.2177(6) 0.0000 0.5086(14) 0.043(6) Uani d SP 0.170(11) . . Cu
Cu5 0.0000 0.154(7) 0.5000 0.038(9) Uiso d SP 0.091(10) . . Cu
S1 0.44430(14) 0.0000 0.3231(4) 0.0183(7) Uani d S 1 . . S
S2 0.05913(14) 0.0000 0.3740(4) 0.0198(7) Uani d S 1 . . S
S3 0.30279(13) 0.0000 0.0110(4) 0.0196(7) Uani d S 1 . . S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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
S1 Bi1 S2 5_656 7_546 90.24(10)
S1 Bi1 S2 5_656 7_556 90.24(10)
S2 Bi1 S2 7_546 7_556 100.48(12)
S1 Bi1 Cu2 5_656 5_656 42.28(10)
S2 Bi1 Cu2 7_546 5_656 115.68(8)
S2 Bi1 Cu2 7_556 5_656 115.68(8)
S3 Bi2A S3 . 7_545 82.56(11)
S3 Bi2A S3 . 7 82.56(11)
S3 Bi2A S3 7_545 7 96.47(16)
S3 Bi2A S4 . 7_556 84.3(6)
S3 Bi2A S4 7_545 7_556 165.3(6)
S3 Bi2A S4 7 7_556 88.4(7)
S3 Bi2A S4 . 7_546 84.3(6)
S3 Bi2A S4 7_545 7_546 88.4(7)
S3 Bi2A S4 7 7_546 165.3(6)
S4 Bi2A S4 7_556 7_546 83.8(12)
S3 Bi2A I3 . 7_556 80.54(11)
S3 Bi2A I3 7_545 7_556 161.64(12)
S3 Bi2A I3 7 7_556 88.43(11)
S4 Bi2A I3 7_556 7_556 3.8(7)
S4 Bi2A I3 7_546 7_556 82.9(5)
S3 Bi2A I3 . 7_546 80.53(11)
S3 Bi2A I3 7_545 7_546 88.43(11)
S3 Bi2A I3 7 7_546 161.64(12)
S4 Bi2A I3 7_556 7_546 82.9(5)
S4 Bi2A I3 7_546 7_546 3.8(7)
I3 Bi2A I3 7_556 7_546 81.77(18)
S3 Bi2B S4 . 7_556 91.9(8)
S3 Bi2B S4 . 7_546 91.9(8)
S4 Bi2B S4 7_556 7_546 96.5(16)
S3 Bi2B I3 . 7_556 87.75(15)
S4 Bi2B I3 7_556 7_556 4.3(7)
S4 Bi2B I3 7_546 7_556 95.3(7)
S3 Bi2B I3 . 7_546 87.75(15)
S4 Bi2B I3 7_556 7_546 95.3(7)
S4 Bi2B I3 7_546 7_546 4.3(7)
I3 Bi2B I3 7_556 7_546 93.9(2)
S3 Bi2B S3 . 7_545 77.37(15)
S4 Bi2B S3 7_556 7_545 168.3(8)
S4 Bi2B S3 7_546 7_545 88.7(8)
I3 Bi2B S3 7_556 7_545 164.7(2)
I3 Bi2B S3 7_546 7_545 89.02(12)
S3 Bi2B S3 . 7 77.37(15)
S4 Bi2B S3 7_556 7 88.7(8)
S4 Bi2B S3 7_546 7 168.3(8)
I3 Bi2B S3 7_556 7 89.02(12)
I3 Bi2B S3 7_546 7 164.7(2)
S3 Bi2B S3 7_545 7 84.37(16)
Cu3B I1 Cu2 . 7_545 111.65(11)
Cu3B I1 Cu2 . 7 111.65(11)
Cu2 I1 Cu2 7_545 7 92.47(11)
Cu3C I2 Cu3C 7_556 7_546 109.1(3)
Cu3C I2 Cu3B 7_556 7_556 20.0(3)
Cu3C I2 Cu3B 7_546 7_556 111.0(2)
Cu3C I2 Cu3B 7_556 7_546 111.0(2)
Cu3C I2 Cu3B 7_546 7_546 20.0(3)
Cu3B I2 Cu3B 7_556 7_546 105.7(3)
Cu3C I2 Cu4 7_556 . 112.5(3)
Cu3C I2 Cu4 7_546 . 112.5(3)
Cu3B I2 Cu4 7_556 . 125.71(17)
Cu3B I2 Cu4 7_546 . 125.71(17)
Cu3C I2 Cu4 7_556 7_546 127.4(4)
Cu3C I2 Cu4 7_546 7_546 48.2(4)
Cu3B I2 Cu4 7_556 7_546 143.9(4)
Cu3B I2 Cu4 7_546 7_546 64.0(3)
Cu4 I2 Cu4 . 7_546 64.3(4)
Cu3C I2 Cu4 7_556 7_556 48.2(4)
Cu3C I2 Cu4 7_546 7_556 127.4(4)
Cu3B I2 Cu4 7_556 7_556 64.0(3)
Cu3B I2 Cu4 7_546 7_556 143.9(4)
Cu4 I2 Cu4 . 7_556 64.3(4)
Cu4 I2 Cu4 7_546 7_556 102.8(5)
Cu3C I2 Cu3A 7_556 7_546 104.2(2)
Cu3C I2 Cu3A 7_546 7_546 14.6(2)
Cu3B I2 Cu3A 7_556 7_546 111.28(18)
Cu3B I2 Cu3A 7_546 7_546 34.5(3)
Cu4 I2 Cu3A . 7_546 103.3(3)
Cu4 I2 Cu3A 7_546 7_546 40.3(4)
Cu4 I2 Cu3A 7_556 7_546 113.7(4)
Cu3C I2 Cu3A 7_556 7_556 14.6(2)
Cu3C I2 Cu3A 7_546 7_556 104.2(2)
Cu3B I2 Cu3A 7_556 7_556 34.5(3)
Cu3B I2 Cu3A 7_546 7_556 111.28(18)
Cu4 I2 Cu3A . 7_556 103.3(3)
Cu4 I2 Cu3A 7_546 7_556 113.7(4)
Cu4 I2 Cu3A 7_556 7_556 40.3(4)
Cu3A I2 Cu3A 7_546 7_556 96.2(3)
Cu3A I3 Cu1B . . 95.8(4)
Cu3A I3 Cu4 . . 45.5(4)
Cu1B I3 Cu4 . . 141.3(5)
Cu3A I3 Bi2B . 7_556 115.38(17)
Cu1B I3 Bi2B . 7_556 119.0(2)
Cu4 I3 Bi2B . 7_556 85.5(3)
Cu3A I3 Bi2B . 7_546 115.38(17)
Cu1B I3 Bi2B . 7_546 119.0(2)
Cu4 I3 Bi2B . 7_546 85.5(3)
Bi2B I3 Bi2B 7_556 7_546 93.9(2)
Cu3A I3 Cu3C . . 0.5(3)
Cu1B I3 Cu3C . . 96.4(4)
Cu4 I3 Cu3C . . 45.0(4)
Bi2B I3 Cu3C 7_556 . 115.08(16)
Bi2B I3 Cu3C 7_546 . 115.08(16)
Cu3A I3 Cu1A . . 75.8(3)
Cu1B I3 Cu1A . . 20.1(3)
Cu4 I3 Cu1A . . 121.3(4)
Bi2B I3 Cu1A 7_556 . 128.33(10)
Bi2B I3 Cu1A 7_546 . 128.33(10)
Cu3C I3 Cu1A . . 76.3(2)
Cu3A I3 Bi2A . 7_556 118.85(15)
Cu1B I3 Bi2A . 7_556 122.0(2)
Cu4 I3 Bi2A . 7_556 85.6(3)
Bi2B I3 Bi2A 7_556 7_556 6.10(6)
Bi2B I3 Bi2A 7_546 7_556 87.9(2)
Cu3C I3 Bi2A . 7_556 118.51(14)
Cu1A I3 Bi2A . 7_556 133.07(8)
Cu3A I3 Bi2A . 7_546 118.85(15)
Cu1B I3 Bi2A . 7_546 122.0(2)
Cu4 I3 Bi2A . 7_546 85.6(3)
Bi2B I3 Bi2A 7_556 7_546 87.9(2)
Bi2B I3 Bi2A 7_546 7_546 6.10(6)
Cu3C I3 Bi2A . 7_546 118.51(14)
Cu1A I3 Bi2A . 7_546 133.07(8)
Bi2A I3 Bi2A 7_556 7_546 81.77(18)
Cu3A S4 Cu4 . . 49.1(10)
Cu3A S4 Cu1B . . 92.2(18)
Cu4 S4 Cu1B . . 141(2)
Cu3A S4 Bi2B . 7_556 120.9(10)
Cu4 S4 Bi2B . 7_556 90.8(9)
Cu1B S4 Bi2B . 7_556 113.9(10)
Cu3A S4 Bi2B . 7_546 120.9(10)
Cu4 S4 Bi2B . 7_546 90.8(9)
Cu1B S4 Bi2B . 7_546 113.9(10)
Bi2B S4 Bi2B 7_556 7_546 96.5(16)
Cu3A S4 Bi2A . 7_556 124.7(9)
Cu4 S4 Bi2A . 7_556 90.6(10)
Cu1B S4 Bi2A . 7_556 117.2(11)
Bi2B S4 Bi2A 7_556 7_556 6.34(16)
Bi2B S4 Bi2A 7_546 7_556 90.1(14)
Cu3A S4 Bi2A . 7_546 124.7(9)
Cu4 S4 Bi2A . 7_546 90.6(10)
Cu1B S4 Bi2A . 7_546 117.2(11)
Bi2B S4 Bi2A 7_556 7_546 90.1(14)
Bi2B S4 Bi2A 7_546 7_546 6.34(16)
Bi2A S4 Bi2A 7_556 7_546 83.8(12)
Cu1B Cu1A Cu5 . 5_556 146.3(8)
Cu1B Cu1A Cu5 . . 146.3(8)
Cu5 Cu1A Cu5 5_556 . 45.2(19)
Cu1B Cu1A S2 . . 126.2(6)
Cu5 Cu1A S2 5_556 . 80.34(15)
Cu5 Cu1A S2 . . 80.34(15)
Cu1B Cu1A S1 . 7_556 74.7(2)
Cu5 Cu1A S1 5_556 7_556 115.1(9)
Cu5 Cu1A S1 . 7_556 74.5(9)
S2 Cu1A S1 . 7_556 115.99(10)
Cu1B Cu1A S1 . 7_546 74.7(2)
Cu5 Cu1A S1 5_556 7_546 74.5(9)
Cu5 Cu1A S1 . 7_546 115.1(9)
S2 Cu1A S1 . 7_546 115.99(10)
S1 Cu1A S1 7_556 7_546 128.0(2)
Cu1B Cu1A I3 . . 40.7(6)
Cu5 Cu1A I3 5_556 . 153.1(8)
Cu5 Cu1A I3 . . 153.1(8)
S2 Cu1A I3 . . 85.46(17)
S1 Cu1A I3 7_556 . 91.69(14)
S1 Cu1A I3 7_546 . 91.69(14)
Cu1B Cu1A Cu1A . 5_556 154.3(6)
Cu5 Cu1A Cu1A 5_556 5_556 22.6(10)
Cu5 Cu1A Cu1A . 5_556 22.6(10)
S2 Cu1A Cu1A . 5_556 79.53(15)
S1 Cu1A Cu1A 7_556 5_556 94.86(13)
S1 Cu1A Cu1A 7_546 5_556 94.86(13)
I3 Cu1A Cu1A . 5_556 164.99(18)
Cu1A Cu1B I3 . . 119.2(8)
Cu1A Cu1B S1 . 7_546 75.0(4)
I3 Cu1B S1 . 7_546 115.6(3)
Cu1A Cu1B S1 . 7_556 75.0(4)
I3 Cu1B S1 . 7_556 115.6(3)
S1 Cu1B S1 7_546 7_556 128.3(7)
Cu1A Cu1B S4 . . 117.5(14)
I3 Cu1B S4 . . 1.7(13)
S1 Cu1B S4 7_546 . 115.5(3)
S1 Cu1B S4 7_556 . 115.5(3)
Cu1A Cu1B Cu5 . 5_556 19.6(5)
I3 Cu1B Cu5 . 5_556 132.2(5)
S1 Cu1B Cu5 7_546 5_556 57.5(6)
S1 Cu1B Cu5 7_556 5_556 83.2(7)
S4 Cu1B Cu5 . 5_556 130.5(12)
Cu1A Cu1B Cu5 . . 19.6(5)
I3 Cu1B Cu5 . . 132.2(5)
S1 Cu1B Cu5 7_546 . 83.2(7)
S1 Cu1B Cu5 7_556 . 57.5(6)
S4 Cu1B Cu5 . . 130.5(12)
Cu5 Cu1B Cu5 5_556 . 26.9(12)
Cu1A Cu1B Cu2 . 7_556 124.9(5)
I3 Cu1B Cu2 . 7_556 94.1(4)
S1 Cu1B Cu2 7_546 7_556 130.7(5)
S1 Cu1B Cu2 7_556 7_556 50.37(16)
S4 Cu1B Cu2 . 7_556 95.2(9)
Cu5 Cu1B Cu2 5_556 7_556 127.4(6)
Cu5 Cu1B Cu2 . 7_556 105.9(6)
Cu1A Cu1B Cu2 . 7_546 124.9(5)
I3 Cu1B Cu2 . 7_546 94.1(4)
S1 Cu1B Cu2 7_546 7_546 50.37(16)
S1 Cu1B Cu2 7_556 7_546 130.7(5)
S4 Cu1B Cu2 . 7_546 95.2(9)
Cu5 Cu1B Cu2 5_556 7_546 105.9(6)
Cu5 Cu1B Cu2 . 7_546 127.4(6)
Cu2 Cu1B Cu2 7_556 7_546 91.5(4)
S3 Cu2 S1 . . 140.0(2)
S3 Cu2 I1 . 7_545 106.00(11)
S1 Cu2 I1 . 7_545 101.32(10)
S3 Cu2 I1 . 7 106.00(11)
S1 Cu2 I1 . 7 101.32(10)
I1 Cu2 I1 7_545 7 92.47(11)
S3 Cu2 Cu1B . 7_556 106.4(3)
S1 Cu2 Cu1B . 7_556 51.2(2)
I1 Cu2 Cu1B 7_545 7_556 147.6(3)
I1 Cu2 Cu1B 7 7_556 79.03(18)
S3 Cu2 Cu1B . 7_546 106.4(3)
S1 Cu2 Cu1B . 7_546 51.2(2)
I1 Cu2 Cu1B 7_545 7_546 79.03(18)
I1 Cu2 Cu1B 7 7_546 147.6(3)
Cu1B Cu2 Cu1B 7_556 7_546 91.5(4)
S3 Cu2 Bi1 . 5_656 170.52(18)
S1 Cu2 Bi1 . 5_656 49.44(10)
I1 Cu2 Bi1 7_545 5_656 67.89(7)
I1 Cu2 Bi1 7 5_656 67.89(7)
Cu1B Cu2 Bi1 7_556 5_656 80.0(3)
Cu1B Cu2 Bi1 7_546 5_656 80.0(3)
Cu3C Cu3A Cu3B . . 5.4(8)
Cu3C Cu3A Cu4 . . 100.4(11)
Cu3B Cu3A Cu4 . . 105.8(7)
Cu3C Cu3A S4 . . 172.6(15)
Cu3B Cu3A S4 . . 178.0(11)
Cu4 Cu3A S4 . . 72.2(11)
Cu3C Cu3A I3 . . 177.9(11)
Cu3B Cu3A I3 . . 176.7(5)
Cu4 Cu3A I3 . . 77.5(6)
S4 Cu3A I3 . . 5.4(10)
Cu3C Cu3A S2 . . 75.0(10)
Cu3B Cu3A S2 . . 69.5(4)
Cu4 Cu3A S2 . . 175.4(7)
S4 Cu3A S2 . . 112.5(10)
I3 Cu3A S2 . . 107.1(4)
Cu3C Cu3A I2 . 7_546 63.4(5)
Cu3B Cu3A I2 . 7_546 66.5(3)
Cu4 Cu3A I2 . 7_546 66.0(3)
S4 Cu3A I2 . 7_546 112.3(6)
I3 Cu3A I2 . 7_546 115.5(2)
S2 Cu3A I2 . 7_546 111.2(3)
Cu3C Cu3A I2 . 7_556 63.4(5)
Cu3B Cu3A I2 . 7_556 66.5(3)
Cu4 Cu3A I2 . 7_556 66.0(3)
S4 Cu3A I2 . 7_556 112.3(6)
I3 Cu3A I2 . 7_556 115.5(2)
S2 Cu3A I2 . 7_556 111.2(3)
I2 Cu3A I2 7_546 7_556 96.2(3)
Cu3C Cu3B Cu3A . . 4.3(6)
Cu3C Cu3B S2 . . 74.5(7)
Cu3A Cu3B S2 . . 70.2(4)
Cu3C Cu3B I2 . 7_556 76.5(4)
Cu3A Cu3B I2 . 7_556 79.0(3)
S2 Cu3B I2 . 7_556 118.3(2)
Cu3C Cu3B I2 . 7_546 76.5(4)
Cu3A Cu3B I2 . 7_546 79.0(3)
S2 Cu3B I2 . 7_546 118.3(2)
I2 Cu3B I2 7_556 7_546 105.7(3)
Cu3C Cu3B Cu4 . . 36.1(7)
Cu3A Cu3B Cu4 . . 40.5(5)
S2 Cu3B Cu4 . . 110.6(5)
I2 Cu3B Cu4 7_556 . 58.9(2)
I2 Cu3B Cu4 7_546 . 58.9(2)
Cu3C Cu3B I1 . . 177.3(8)
Cu3A Cu3B I1 . . 172.9(5)
S2 Cu3B I1 . . 102.7(3)
I2 Cu3B I1 7_556 . 105.0(2)
I2 Cu3B I1 7_546 . 105.0(2)
Cu4 Cu3B I1 . . 146.6(4)
Cu3A Cu3C Cu3B . . 170.2(15)
Cu3A Cu3C Cu4 . . 60.3(11)
Cu3B Cu3C Cu4 . . 129.5(9)
Cu3A Cu3C S2 . . 87.2(10)
Cu3B Cu3C S2 . . 83.0(7)
Cu4 Cu3C S2 . . 147.5(8)
Cu3A Cu3C I2 . 7_556 102.1(7)
Cu3B Cu3C I2 . 7_556 83.4(5)
Cu4 Cu3C I2 . 7_556 68.5(3)
S2 Cu3C I2 . 7_556 123.4(2)
Cu3A Cu3C I2 . 7_546 102.1(7)
Cu3B Cu3C I2 . 7_546 83.4(5)
Cu4 Cu3C I2 . 7_546 68.5(3)
S2 Cu3C I2 . 7_546 123.4(2)
I2 Cu3C I2 7_556 7_546 109.1(3)
Cu3A Cu3C I3 . . 1.6(8)
Cu3B Cu3C I3 . . 171.8(8)
Cu4 Cu3C I3 . . 58.7(6)
S2 Cu3C I3 . . 88.8(4)
I2 Cu3C I3 7_556 . 101.2(3)
I2 Cu3C I3 7_546 . 101.2(3)
Cu3A Cu4 Cu3C . . 19.3(3)
Cu3A Cu4 S4 . . 58.7(13)
Cu3C Cu4 S4 . . 78.0(14)
Cu3A Cu4 I3 . . 57.0(6)
Cu3C Cu4 I3 . . 76.3(6)
S4 Cu4 I3 . . 1.7(14)
Cu3A Cu4 I2 . . 162.7(8)
Cu3C Cu4 I2 . . 178.0(9)
S4 Cu4 I2 . . 104.0(13)
I3 Cu4 I2 . . 105.7(5)
Cu3A Cu4 I2 . 7_546 73.7(4)
Cu3C Cu4 I2 . 7_546 63.3(3)
S4 Cu4 I2 . 7_546 109.2(8)
I3 Cu4 I2 . 7_546 108.3(5)
I2 Cu4 I2 . 7_546 115.7(4)
Cu3A Cu4 I2 . 7_556 73.7(4)
Cu3C Cu4 I2 . 7_556 63.3(3)
S4 Cu4 I2 . 7_556 109.2(8)
I3 Cu4 I2 . 7_556 108.3(5)
I2 Cu4 I2 . 7_556 115.7(4)
I2 Cu4 I2 7_546 7_556 102.8(5)
Cu3A Cu4 Cu3B . . 33.7(4)
Cu3C Cu4 Cu3B . . 14.4(3)
S4 Cu4 Cu3B . . 92.4(13)
I3 Cu4 Cu3B . . 90.7(6)
I2 Cu4 Cu3B . . 163.6(7)
I2 Cu4 Cu3B 7_546 . 57.1(3)
I2 Cu4 Cu3B 7_556 . 57.1(3)
Cu3A Cu4 Cu4 . 7_556 129.1(5)
Cu3C Cu4 Cu4 . 7_556 120.9(6)
S4 Cu4 Cu4 . 7_556 122.5(9)
I3 Cu4 Cu4 . 7_556 123.3(6)
I2 Cu4 Cu4 . 7_556 58.1(5)
I2 Cu4 Cu4 7_546 7_556 128.1(9)
I2 Cu4 Cu4 7_556 7_556 57.7(3)
Cu3B Cu4 Cu4 . 7_556 112.8(6)
Cu3A Cu4 Cu4 . 7_546 129.1(5)
Cu3C Cu4 Cu4 . 7_546 120.9(6)
S4 Cu4 Cu4 . 7_546 122.5(9)
I3 Cu4 Cu4 . 7_546 123.3(6)
I2 Cu4 Cu4 . 7_546 58.1(5)
I2 Cu4 Cu4 7_546 7_546 57.7(3)
I2 Cu4 Cu4 7_556 7_546 128.1(9)
Cu3B Cu4 Cu4 . 7_546 112.8(6)
Cu4 Cu4 Cu4 7_556 7_546 94.9(10)
Cu5 Cu5 Cu1A 5_556 5_556 67.4(10)
Cu5 Cu5 Cu1A 5_556 . 67.4(9)
Cu1A Cu5 Cu1A 5_556 . 134.8(19)
Cu5 Cu5 S1 5_556 7_556 125.8(6)
Cu1A Cu5 S1 5_556 7_556 151.0(7)
Cu1A Cu5 S1 . 7_556 64.8(4)
Cu5 Cu5 S1 5_556 3_455 125.8(6)
Cu1A Cu5 S1 5_556 3_455 64.8(4)
Cu1A Cu5 S1 . 3_455 151.0(7)
S1 Cu5 S1 7_556 3_455 108.5(11)
Cu5 Cu5 S2 5_556 5_556 75.6(7)
Cu1A Cu5 S2 5_556 5_556 60.1(3)
Cu1A Cu5 S2 . 5_556 107.9(7)
S1 Cu5 S2 7_556 5_556 95.9(3)
S1 Cu5 S2 3_455 5_556 100.8(3)
Cu5 Cu5 S2 5_556 . 75.6(6)
Cu1A Cu5 S2 5_556 . 107.9(7)
Cu1A Cu5 S2 . . 60.1(3)
S1 Cu5 S2 7_556 . 100.8(3)
S1 Cu5 S2 3_455 . 95.9(3)
S2 Cu5 S2 5_556 . 151.3(13)
Cu5 Cu5 Cu1B 5_556 5_556 76.6(6)
Cu1A Cu5 Cu1B 5_556 5_556 14.1(3)
Cu1A Cu5 Cu1B . 5_556 142.3(15)
S1 Cu5 Cu1B 7_556 5_556 152.1(9)
S1 Cu5 Cu1B 3_455 5_556 52.26(13)
S2 Cu5 Cu1B 5_556 5_556 72.0(3)
S2 Cu5 Cu1B . 5_556 101.2(5)
Cu5 Cu5 Cu1B 5_556 . 76.6(6)
Cu1A Cu5 Cu1B 5_556 . 142.3(15)
Cu1A Cu5 Cu1B . . 14.1(3)
S1 Cu5 Cu1B 7_556 . 52.26(13)
S1 Cu5 Cu1B 3_455 . 152.1(9)
S2 Cu5 Cu1B 5_556 . 101.2(5)
S2 Cu5 Cu1B . . 72.0(3)
Cu1B Cu5 Cu1B 5_556 . 153.1(12)
Cu5 Cu5 Cu5 5_556 5_566 180.000(18)
Cu1A Cu5 Cu5 5_556 5_566 112.6(10)
Cu1A Cu5 Cu5 . 5_566 112.6(10)
S1 Cu5 Cu5 7_556 5_566 54.2(6)
S1 Cu5 Cu5 3_455 5_566 54.2(6)
S2 Cu5 Cu5 5_556 5_566 104.4(6)
S2 Cu5 Cu5 . 5_566 104.4(7)
Cu1B Cu5 Cu5 5_556 5_566 103.4(6)
Cu1B Cu5 Cu5 . 5_566 103.4(6)
Cu2 S1 Cu1B . 7_546 78.4(4)
Cu2 S1 Cu1B . 7_556 78.4(3)
Cu1B S1 Cu1B 7_546 7_556 128.3(7)
Cu2 S1 Cu1A . 7_556 108.29(13)
Cu1B S1 Cu1A 7_546 7_556 138.9(3)
Cu1B S1 Cu1A 7_556 7_556 30.2(3)
Cu2 S1 Cu1A . 7_546 108.29(13)
Cu1B S1 Cu1A 7_546 7_546 30.2(3)
Cu1B S1 Cu1A 7_556 7_546 138.9(3)
Cu1A S1 Cu1A 7_556 7_546 128.0(2)
Cu2 S1 Cu5 . 7_556 144.0(6)
Cu1B S1 Cu5 7_546 7_556 135.6(6)
Cu1B S1 Cu5 7_556 7_556 70.3(6)
Cu1A S1 Cu5 7_556 7_556 40.6(5)
Cu1A S1 Cu5 7_546 7_556 107.0(5)
Cu2 S1 Cu5 . 3_545 144.0(6)
Cu1B S1 Cu5 7_546 3_545 70.3(6)
Cu1B S1 Cu5 7_556 3_545 135.6(6)
Cu1A S1 Cu5 7_556 3_545 107.0(6)
Cu1A S1 Cu5 7_546 3_545 40.6(5)
Cu5 S1 Cu5 7_556 3_545 71.5(11)
Cu2 S1 Bi1 . 5_656 88.28(14)
Cu1B S1 Bi1 7_546 5_656 112.4(3)
Cu1B S1 Bi1 7_556 5_656 112.4(3)
Cu1A S1 Bi1 7_556 5_656 108.37(11)
Cu1A S1 Bi1 7_546 5_656 108.37(11)
Cu5 S1 Bi1 7_556 5_656 87.56(11)
Cu5 S1 Bi1 3_545 5_656 87.56(11)
Cu3C S2 Cu1A . . 109.5(4)
Cu3C S2 Cu3B . . 22.5(3)
Cu1A S2 Cu3B . . 131.9(3)
Cu3C S2 Cu3A . . 17.8(3)
Cu1A S2 Cu3A . . 91.7(3)
Cu3B S2 Cu3A . . 40.3(3)
Cu3C S2 Cu5 . 5_556 144.1(4)
Cu1A S2 Cu5 . 5_556 39.5(2)
Cu3B S2 Cu5 . 5_556 162.1(5)
Cu3A S2 Cu5 . 5_556 127.5(3)
Cu3C S2 Cu5 . . 144.1(4)
Cu1A S2 Cu5 . . 39.5(2)
Cu3B S2 Cu5 . . 162.1(5)
Cu3A S2 Cu5 . . 127.5(3)
Cu5 S2 Cu5 5_556 . 28.7(13)
Cu3C S2 Bi1 . 7_546 107.2(2)
Cu1A S2 Bi1 . 7_546 115.83(11)
Cu3B S2 Bi1 . 7_546 93.27(18)
Cu3A S2 Bi1 . 7_546 117.09(16)
Cu5 S2 Bi1 5_556 7_546 82.6(5)
Cu5 S2 Bi1 . 7_546 104.6(5)
Cu3C S2 Bi1 . 7_556 107.2(2)
Cu1A S2 Bi1 . 7_556 115.83(11)
Cu3B S2 Bi1 . 7_556 93.27(18)
Cu3A S2 Bi1 . 7_556 117.09(16)
Cu5 S2 Bi1 5_556 7_556 104.6(5)
Cu5 S2 Bi1 . 7_556 82.6(5)
Bi1 S2 Bi1 7_546 7_556 100.48(12)
Cu2 S3 Bi2B . . 108.3(2)
Cu2 S3 Bi2A . . 118.36(19)
Bi2B S3 Bi2A . . 10.02(8)
Cu2 S3 Bi2A . 7_545 120.90(11)
Bi2B S3 Bi2A . 7_545 103.95(12)
Bi2A S3 Bi2A . 7_545 97.44(11)
Cu2 S3 Bi2A . 7 120.90(11)
Bi2B S3 Bi2A . 7 103.95(12)
Bi2A S3 Bi2A . 7 97.44(11)
Bi2A S3 Bi2A 7_545 7 96.47(16)
Cu2 S3 Bi2B . 7_545 127.10(13)
Bi2B S3 Bi2B . 7_545 102.63(15)
Bi2A S3 Bi2B . 7_545 95.29(13)
Bi2A S3 Bi2B 7_545 7_545 6.69(5)
Bi2A S3 Bi2B 7 7_545 90.49(15)
Cu2 S3 Bi2B . 7 127.10(13)
Bi2B S3 Bi2B . 7 102.63(15)
Bi2A S3 Bi2B . 7 95.29(13)
Bi2A S3 Bi2B 7_545 7 90.49(15)
Bi2A S3 Bi2B 7 7 6.69(5)
Bi2B S3 Bi2B 7_545 7 84.37(16)
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
Bi1 S1 5_656 2.544(3) ?
Bi1 S2 7_546 2.670(2) ?
Bi1 S2 7_556 2.670(2) ?
Bi1 Cu2 5_656 3.347(3) ?
Bi2A S3 . 2.617(4) ?
Bi2A S3 7_545 2.752(3) ?
Bi2A S3 7 2.752(3) ?
Bi2A S4 7_556 3.07(4) ?
Bi2A S4 7_546 3.07(4) ?
Bi2A I3 7_556 3.136(6) ?
Bi2A I3 7_546 3.136(6) ?
Bi2B S3 . 2.582(6) ?
Bi2B S4 7_556 2.75(3) ?
Bi2B S4 7_546 2.75(3) ?
Bi2B I3 7_556 2.808(6) ?
Bi2B I3 7_546 2.808(6) ?
Bi2B S3 7_545 3.056(5) ?
Bi2B S3 7 3.056(5) ?
I1 Cu3B . 2.835(10) ?
I1 Cu2 7_545 2.842(3) ?
I1 Cu2 7 2.842(3) ?
I2 Cu3C 7_556 2.520(5) ?
I2 Cu3C 7_546 2.520(5) ?
I2 Cu3B 7_556 2.574(5) ?
I2 Cu3B 7_546 2.574(5) ?
I2 Cu4 . 2.613(15) ?
I2 Cu4 7_546 2.625(9) ?
I2 Cu4 7_556 2.625(9) ?
I2 Cu3A 7_546 2.757(6) ?
I2 Cu3A 7_556 2.757(6) ?
I3 Cu3A . 2.183(12) ?
I3 Cu1B . 2.260(14) ?
I3 Cu4 . 2.543(17) ?
I3 Bi2B 7_556 2.808(6) ?
I3 Bi2B 7_546 2.808(6) ?
I3 Cu3C . 2.891(15) ?
I3 Cu1A . 3.024(6) ?
I3 Bi2A 7_556 3.136(6) ?
I3 Bi2A 7_546 3.136(6) ?
S4 Cu3A . 2.10(5) ?
S4 Cu4 . 2.34(4) ?
S4 Cu1B . 2.47(4) ?
S4 Bi2B 7_556 2.75(3) ?
S4 Bi2B 7_546 2.75(3) ?
S4 Bi2A 7_556 3.07(4) ?
S4 Bi2A 7_546 3.07(4) ?
Cu1A Cu1B . 1.189(14) ?
Cu1A Cu5 5_556 1.643(12) ?
Cu1A Cu5 . 1.643(12) ?
Cu1A S2 . 2.239(5) ?
Cu1A S1 7_556 2.283(2) ?
Cu1A S1 7_546 2.283(2) ?
Cu1A Cu1A 5_556 3.034(7) ?
Cu1B S1 7_546 2.280(6) ?
Cu1B S1 7_556 2.280(6) ?
Cu1B Cu5 5_556 2.714(16) ?
Cu1B Cu5 . 2.714(16) ?
Cu1B Cu2 7_556 2.865(9) ?
Cu1B Cu2 7_546 2.865(9) ?
Cu2 S3 . 2.192(4) ?
Cu2 S1 . 2.253(5) ?
Cu2 I1 7_545 2.842(3) ?
Cu2 I1 7 2.842(3) ?
Cu2 Cu1B 7_556 2.865(9) ?
Cu2 Cu1B 7_546 2.865(9) ?
Cu2 Bi1 5_656 3.347(3) ?
Cu3A Cu3C . 0.708(11) ?
Cu3A Cu3B . 1.590(12) ?
Cu3A Cu4 . 1.858(17) ?
Cu3A S2 . 2.313(8) ?
Cu3A I2 7_546 2.757(6) ?
Cu3A I2 7_556 2.757(6) ?
Cu3B Cu3C . 0.887(12) ?
Cu3B S2 . 2.303(8) ?
Cu3B I2 7_556 2.574(5) ?
Cu3B I2 7_546 2.574(5) ?
Cu3B Cu4 . 2.755(17) ?
Cu3C Cu4 . 2.104(18) ?
Cu3C S2 . 2.236(9) ?
Cu3C I2 7_556 2.520(5) ?
Cu3C I2 7_546 2.520(5) ?
Cu4 I2 7_546 2.625(9) ?
Cu4 I2 7_556 2.625(9) ?
Cu4 Cu4 7_556 2.79(2) ?
Cu4 Cu4 7_546 2.79(2) ?
Cu5 Cu5 5_556 1.26(6) ?
Cu5 Cu1A 5_556 1.643(12) ?
Cu5 S1 7_556 2.431(18) ?
Cu5 S1 3_455 2.431(18) ?
Cu5 S2 5_556 2.546(8) ?
Cu5 S2 . 2.546(8) ?
Cu5 Cu1B 5_556 2.714(16) ?
Cu5 Cu5 5_566 2.84(6) ?
S1 Cu1B 7_546 2.280(6) ?
S1 Cu1B 7_556 2.280(6) ?
S1 Cu1A 7_556 2.283(2) ?
S1 Cu1A 7_546 2.283(2) ?
S1 Cu5 7_556 2.431(18) ?
S1 Cu5 3_545 2.431(18) ?
S1 Bi1 5_656 2.544(3) ?
S2 Cu5 5_556 2.546(8) ?
S2 Bi1 7_546 2.670(2) ?
S2 Bi1 7_556 2.670(2) ?
S3 Bi2A 7_545 2.752(3) ?
S3 Bi2A 7 2.752(3) ?
S3 Bi2B 7_545 3.056(5) ?
S3 Bi2B 7 3.056(5) ?
