# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad
_database_code_depnum_ccdc_archive 'CCDC 2082923'
loop_
_audit_author_name
_audit_author_address
'Amitava Choudhury'
;Missouri University of Science and Technology
United States of America
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag0.72 Bi5.48 Cu0.88 S9'
_chemical_formula_weight         1567.33

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'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   13.1938(15)
_cell_length_b                   4.0566(5)
_cell_length_c                   14.6417(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.5290(10)
_cell_angle_gamma                90
_cell_volume                     772.84(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1817
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      28.16
_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    6.735
_exptl_crystal_F_000             1316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    65.420
_shelx_estimated_absorpt_T_min   0.138
_shelx_estimated_absorpt_T_max   0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2993
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4569
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.821
_diffrn_reflns_theta_max         28.199
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1045
_reflns_number_gt                915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1045
_refine_ls_number_parameters     75
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.34979(4) 0.000000 0.43466(4) 0.02001(16) Uani 0.74 2 d S TU P . .
Ag1 Ag 0.34979(4) 0.000000 0.43466(4) 0.02001(16) Uani 0.26 2 d S TU P . .
Bi2 Bi 0.05296(4) 0.000000 0.30757(3) 0.02180(15) Uani 1 2 d S TU P . .
Bi3 Bi 0.74795(4) 0.000000 0.12317(3) 0.02596(16) Uani 1 2 d S T P . .
Ag2 Ag 0.000000 0.000000 0.000000 0.077(5) Uani 0.2 4 d S TU P . .
Cu1 Cu 0.000000 0.1963(16) 0.000000 0.0374(15) Uani 0.35 2 d S TU P . .
Cu2 Cu 0.0203(18) 0.500000 0.0531(17) 0.030(4) Uani 0.07 2 d S TU P . .
Cu3 Cu 0.041(6) 0.500000 0.004(6) 0.029(6) Uani 0.02 2 d S TU P . .
S1 S 0.000000 0.000000 0.500000 0.0169(8) Uani 1 4 d S TU P . .
S2 S 0.4100(2) 0.000000 0.2707(2) 0.0199(6) Uani 1 2 d S TU P . .
S3 S 0.3576(2) 0.000000 0.0426(2) 0.0145(6) Uani 1 2 d S T P . .
S4 S 0.2928(2) 0.000000 0.6249(2) 0.0255(7) Uani 1 2 d S TU P . .
S5 S 0.1010(2) 0.000000 0.1383(2) 0.0188(6) Uani 1 2 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Bi1 S2 2.651(3) . ?
Bi1 S4 2.805(2) 7_546 ?
Bi1 S4 2.805(2) 7_556 ?
Bi1 S1 2.8860(4) 3 ?
Bi1 S1 2.8860(4) 3_545 ?
Bi1 S4 3.003(4) . ?
Bi2 S5 2.657(3) . ?
Bi2 S2 2.761(2) 3_445 ?
Bi2 S2 2.761(2) 3_455 ?
Bi2 S4 2.927(2) 7_556 ?
Bi2 S4 2.927(2) 7_546 ?
Bi2 S1 3.0131(6) . ?
Bi3 S3 2.590(3) 5_655 ?
Bi3 S5 2.840(2) 3_545 ?
Bi3 S5 2.840(2) 3 ?
Bi3 S3 2.858(2) 3 ?
Bi3 S3 2.858(2) 3_545 ?
Bi3 Cu3 2.99(8) 3_545 ?
Bi3 Cu2 3.01(2) 3_545 ?
Ag2 Cu1 0.796(6) 5 ?
Ag2 Cu1 0.796(6) . ?
Ag2 Cu3 2.10(2) . ?
Ag2 Cu3 2.10(2) 5 ?
Ag2 Cu3 2.10(2) 5_565 ?
Ag2 Cu3 2.10(2) 1_545 ?
Ag2 Cu2 2.173(8) . ?
Ag2 Cu2 2.173(8) 5 ?
Ag2 Cu2 2.173(8) 5_565 ?
Ag2 Cu2 2.173(8) 1_545 ?
Ag2 S5 2.233(3) 5 ?
Ag2 S5 2.233(3) . ?
Cu1 Cu3 1.34(3) . ?
Cu1 Cu3 1.34(3) 5_565 ?
Cu1 Cu2 1.458(13) . ?
Cu1 Cu2 1.458(13) 5_565 ?
Cu1 Cu1 1.593(13) 5 ?
Cu1 S5 2.370(4) 5 ?
Cu1 S5 2.370(4) . ?
Cu1 S3 2.413(4) 7 ?
Cu1 S3 2.413(4) 3_455 ?
Cu1 Cu1 2.464(13) 5_565 ?
Cu1 Cu3 2.875(17) 5 ?
Cu2 Cu3 0.81(9) . ?
Cu2 Cu3 1.06(8) 5_565 ?
Cu2 Cu2 1.56(5) 5_565 ?
Cu2 S3 2.13(2) 3_455 ?
Cu2 S3 2.30(3) 7 ?
Cu2 S5 2.523(13) 1_565 ?
Cu2 S5 2.523(13) . ?
Cu3 Cu3 1.07(16) 5_565 ?
Cu3 S3 1.60(9) 7 ?
Cu3 S3 2.57(9) 3_455 ?

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
S2 Bi1 S4 90.27(9) . 7_546 ?
S2 Bi1 S4 90.27(9) . 7_556 ?
S4 Bi1 S4 92.62(9) 7_546 7_556 ?
S2 Bi1 S1 90.44(5) . 3 ?
S4 Bi1 S1 178.20(6) 7_546 3 ?
S4 Bi1 S1 89.03(5) 7_556 3 ?
S2 Bi1 S1 90.44(5) . 3_545 ?
S4 Bi1 S1 89.03(5) 7_546 3_545 ?
S4 Bi1 S1 178.20(6) 7_556 3_545 ?
S1 Bi1 S1 89.305(16) 3 3_545 ?
S2 Bi1 S4 177.10(9) . . ?
S4 Bi1 S4 91.73(9) 7_546 . ?
S4 Bi1 S4 91.73(9) 7_556 . ?
S1 Bi1 S4 87.50(4) 3 . ?
S1 Bi1 S4 87.50(4) 3_545 . ?
S5 Bi2 S2 94.49(8) . 3_445 ?
S5 Bi2 S2 94.49(8) . 3_455 ?
S2 Bi2 S2 94.55(9) 3_445 3_455 ?
S5 Bi2 S4 93.16(9) . 7_556 ?
S2 Bi2 S4 171.57(9) 3_445 7_556 ?
S2 Bi2 S4 88.35(6) 3_455 7_556 ?
S5 Bi2 S4 93.16(9) . 7_546 ?
S2 Bi2 S4 88.35(6) 3_445 7_546 ?
S2 Bi2 S4 171.57(9) 3_455 7_546 ?
S4 Bi2 S4 87.72(8) 7_556 7_546 ?
S5 Bi2 S1 179.62(7) . . ?
S2 Bi2 S1 85.76(7) 3_445 . ?
S2 Bi2 S1 85.76(7) 3_455 . ?
S4 Bi2 S1 86.56(7) 7_556 . ?
S4 Bi2 S1 86.56(7) 7_546 . ?
S3 Bi3 S5 78.76(8) 5_655 3_545 ?
S3 Bi3 S5 78.76(8) 5_655 3 ?
S5 Bi3 S5 91.16(9) 3_545 3 ?
S3 Bi3 S3 81.00(8) 5_655 3 ?
S5 Bi3 S3 159.74(9) 3_545 3 ?
S5 Bi3 S3 85.65(6) 3 3 ?
S3 Bi3 S3 81.00(8) 5_655 3_545 ?
S5 Bi3 S3 85.65(6) 3_545 3_545 ?
S5 Bi3 S3 159.74(9) 3 3_545 ?
S3 Bi3 S3 90.44(8) 3 3_545 ?
S3 Bi3 Cu3 32.4(18) 5_655 3_545 ?
S5 Bi3 Cu3 58.4(10) 3_545 3_545 ?
S5 Bi3 Cu3 58.4(10) 3 3_545 ?
S3 Bi3 Cu3 103.6(12) 3 3_545 ?
S3 Bi3 Cu3 103.6(12) 3_545 3_545 ?
S3 Bi3 Cu2 47.9(5) 5_655 3_545 ?
S5 Bi3 Cu2 51.01(19) 3_545 3_545 ?
S5 Bi3 Cu2 51.01(19) 3 3_545 ?
S3 Bi3 Cu2 113.8(3) 3 3_545 ?
S3 Bi3 Cu2 113.8(3) 3_545 3_545 ?
Cu3 Bi3 Cu2 15.5(17) 3_545 3_545 ?
Cu1 Ag2 Cu1 180.0 5 . ?
Cu1 Ag2 Cu3 165(2) 5 . ?
Cu1 Ag2 Cu3 15(2) . . ?
Cu1 Ag2 Cu3 15(2) 5 5 ?
Cu1 Ag2 Cu3 165(2) . 5 ?
Cu3 Ag2 Cu3 180.0 . 5 ?
Cu1 Ag2 Cu3 165(2) 5 5_565 ?
Cu1 Ag2 Cu3 15(2) . 5_565 ?
Cu3 Ag2 Cu3 30(4) . 5_565 ?
Cu3 Ag2 Cu3 150(4) 5 5_565 ?
Cu1 Ag2 Cu3 15(2) 5 1_545 ?
Cu1 Ag2 Cu3 165(2) . 1_545 ?
Cu3 Ag2 Cu3 150(4) . 1_545 ?
Cu3 Ag2 Cu3 30(4) 5 1_545 ?
Cu3 Ag2 Cu3 180(4) 5_565 1_545 ?
Cu1 Ag2 Cu2 159.0(6) 5 . ?
Cu1 Ag2 Cu2 21.0(6) . . ?
Cu3 Ag2 Cu2 22(2) . . ?
Cu3 Ag2 Cu2 158(2) 5 . ?
Cu3 Ag2 Cu2 29(2) 5_565 . ?
Cu3 Ag2 Cu2 151(2) 1_545 . ?
Cu1 Ag2 Cu2 21.0(6) 5 5 ?
Cu1 Ag2 Cu2 159.0(6) . 5 ?
Cu3 Ag2 Cu2 158(2) . 5 ?
Cu3 Ag2 Cu2 22(2) 5 5 ?
Cu3 Ag2 Cu2 151(2) 5_565 5 ?
Cu3 Ag2 Cu2 29(2) 1_545 5 ?
Cu2 Ag2 Cu2 180.0 . 5 ?
Cu1 Ag2 Cu2 159.0(6) 5 5_565 ?
Cu1 Ag2 Cu2 21.0(6) . 5_565 ?
Cu3 Ag2 Cu2 29(2) . 5_565 ?
Cu3 Ag2 Cu2 151(2) 5 5_565 ?
Cu3 Ag2 Cu2 22(2) 5_565 5_565 ?
Cu3 Ag2 Cu2 158(2) 1_545 5_565 ?
Cu2 Ag2 Cu2 42.0(11) . 5_565 ?
Cu2 Ag2 Cu2 138.0(11) 5 5_565 ?
Cu1 Ag2 Cu2 21.0(6) 5 1_545 ?
Cu1 Ag2 Cu2 159.0(6) . 1_545 ?
Cu3 Ag2 Cu2 151(2) . 1_545 ?
Cu3 Ag2 Cu2 29(2) 5 1_545 ?
Cu3 Ag2 Cu2 158(2) 5_565 1_545 ?
Cu3 Ag2 Cu2 22(2) 1_545 1_545 ?
Cu2 Ag2 Cu2 138.0(11) . 1_545 ?
Cu2 Ag2 Cu2 42.0(11) 5 1_545 ?
Cu2 Ag2 Cu2 180.0(12) 5_565 1_545 ?
Cu1 Ag2 S5 90.0 5 5 ?
Cu1 Ag2 S5 90.0 . 5 ?
Cu3 Ag2 S5 98(2) . 5 ?
Cu3 Ag2 S5 82(2) 5 5 ?
Cu3 Ag2 S5 82(2) 5_565 5 ?
Cu3 Ag2 S5 98(2) 1_545 5 ?
Cu2 Ag2 S5 110.1(6) . 5 ?
Cu2 Ag2 S5 69.9(6) 5 5 ?
Cu2 Ag2 S5 69.9(6) 5_565 5 ?
Cu2 Ag2 S5 110.1(6) 1_545 5 ?
Cu1 Ag2 S5 90.0 5 . ?
Cu1 Ag2 S5 90.0 . . ?
Cu3 Ag2 S5 82(2) . . ?
Cu3 Ag2 S5 98(2) 5 . ?
Cu3 Ag2 S5 98(2) 5_565 . ?
Cu3 Ag2 S5 82(2) 1_545 . ?
Cu2 Ag2 S5 69.9(6) . . ?
Cu2 Ag2 S5 110.1(6) 5 . ?
Cu2 Ag2 S5 110.1(6) 5_565 . ?
Cu2 Ag2 S5 69.9(6) 1_545 . ?
S5 Ag2 S5 180.0 5 . ?
Ag2 Cu1 Cu3 157(3) . . ?
Ag2 Cu1 Cu3 157(3) . 5_565 ?
Cu3 Cu1 Cu3 47(6) . 5_565 ?
Ag2 Cu1 Cu2 147.7(8) . . ?
Cu3 Cu1 Cu2 33(4) . . ?
Cu3 Cu1 Cu2 44(3) 5_565 . ?
Ag2 Cu1 Cu2 147.7(8) . 5_565 ?
Cu3 Cu1 Cu2 44(3) . 5_565 ?
Cu3 Cu1 Cu2 33(4) 5_565 5_565 ?
Cu2 Cu1 Cu2 64.6(16) . 5_565 ?
Ag2 Cu1 Cu1 0.0 . 5 ?
Cu3 Cu1 Cu1 157(3) . 5 ?
Cu3 Cu1 Cu1 157(3) 5_565 5 ?
Cu2 Cu1 Cu1 147.7(8) . 5 ?
Cu2 Cu1 Cu1 147.7(8) 5_565 5 ?
Ag2 Cu1 S5 70.37(15) . 5 ?
Cu3 Cu1 S5 121(4) . 5 ?
Cu3 Cu1 S5 96(3) 5_565 5 ?
Cu2 Cu1 S5 140.1(8) . 5 ?
Cu2 Cu1 S5 78.5(8) 5_565 5 ?
Cu1 Cu1 S5 70.37(15) 5 5 ?
Ag2 Cu1 S5 70.37(15) . . ?
Cu3 Cu1 S5 96(3) . . ?
Cu3 Cu1 S5 121(4) 5_565 . ?
Cu2 Cu1 S5 78.5(8) . . ?
Cu2 Cu1 S5 140.1(8) 5_565 . ?
Cu1 Cu1 S5 70.37(14) 5 . ?
S5 Cu1 S5 140.7(3) 5 . ?
Ag2 Cu1 S3 120.70(13) . 7 ?
Cu3 Cu1 S3 39(4) . 7 ?
Cu3 Cu1 S3 81(3) 5_565 7 ?
Cu2 Cu1 S3 67.9(10) . 7 ?
Cu2 Cu1 S3 60.9(9) 5_565 7 ?
Cu1 Cu1 S3 120.70(13) 5 7 ?
S5 Cu1 S3 107.60(10) 5 7 ?
S5 Cu1 S3 92.33(9) . 7 ?
Ag2 Cu1 S3 120.70(13) . 3_455 ?
Cu3 Cu1 S3 81(3) . 3_455 ?
Cu3 Cu1 S3 39(4) 5_565 3_455 ?
Cu2 Cu1 S3 60.9(9) . 3_455 ?
Cu2 Cu1 S3 67.9(10) 5_565 3_455 ?
Cu1 Cu1 S3 120.70(13) 5 3_455 ?
S5 Cu1 S3 92.33(9) 5 3_455 ?
S5 Cu1 S3 107.60(10) . 3_455 ?
S3 Cu1 S3 118.6(3) 7 3_455 ?
Ag2 Cu1 Cu1 180.0 . 5_565 ?
Cu3 Cu1 Cu1 23(3) . 5_565 ?
Cu3 Cu1 Cu1 23(3) 5_565 5_565 ?
Cu2 Cu1 Cu1 32.3(8) . 5_565 ?
Cu2 Cu1 Cu1 32.3(8) 5_565 5_565 ?
Cu1 Cu1 Cu1 180.0 5 5_565 ?
S5 Cu1 Cu1 109.63(15) 5 5_565 ?
S5 Cu1 Cu1 109.63(15) . 5_565 ?
S3 Cu1 Cu1 59.30(13) 7 5_565 ?
S3 Cu1 Cu1 59.30(13) 3_455 5_565 ?
Ag2 Cu1 Cu3 10.7(16) . 5 ?
Cu3 Cu1 Cu3 167.3(16) . 5 ?
Cu3 Cu1 Cu3 146(5) 5_565 5 ?
Cu2 Cu1 Cu3 149.2(17) . 5 ?
Cu2 Cu1 Cu3 143.3(18) 5_565 5 ?
Cu1 Cu1 Cu3 10.7(16) 5 5 ?
S5 Cu1 Cu3 64.8(16) 5 5 ?
S5 Cu1 Cu3 76.4(16) . 5 ?
S3 Cu1 Cu3 130.4(17) 7 5 ?
S3 Cu1 Cu3 110.8(17) 3_455 5 ?
Cu1 Cu1 Cu3 169.3(16) 5_565 5 ?
Cu3 Cu2 Cu3 68(9) . 5_565 ?
Cu3 Cu2 Cu1 66(2) . . ?
Cu3 Cu2 Cu1 62.1(19) 5_565 . ?
Cu3 Cu2 Cu1 66(2) . 5_565 ?
Cu3 Cu2 Cu1 62.1(19) 5_565 5_565 ?
Cu1 Cu2 Cu1 115.4(16) . 5_565 ?
Cu3 Cu2 Cu2 39(6) . 5_565 ?
Cu3 Cu2 Cu2 29(5) 5_565 5_565 ?
Cu1 Cu2 Cu2 57.7(8) . 5_565 ?
Cu1 Cu2 Cu2 57.7(8) 5_565 5_565 ?
Cu3 Cu2 S3 115(6) . 3_455 ?
Cu3 Cu2 S3 47(5) 5_565 3_455 ?
Cu1 Cu2 S3 82.4(9) . 3_455 ?
Cu1 Cu2 S3 82.4(9) 5_565 3_455 ?
Cu2 Cu2 S3 75.6(17) 5_565 3_455 ?
Cu3 Cu2 Ag2 73.9(15) . . ?
Cu3 Cu2 Ag2 71.7(12) 5_565 . ?
Cu1 Cu2 Ag2 11.3(2) . . ?
Cu1 Cu2 Ag2 126.7(14) 5_565 . ?
Cu2 Cu2 Ag2 69.0(6) 5_565 . ?
S3 Cu2 Ag2 84.9(6) 3_455 . ?
Cu3 Cu2 Ag2 73.9(15) . 1_565 ?
Cu3 Cu2 Ag2 71.7(12) 5_565 1_565 ?
Cu1 Cu2 Ag2 126.7(14) . 1_565 ?
Cu1 Cu2 Ag2 11.3(2) 5_565 1_565 ?
Cu2 Cu2 Ag2 69.0(6) 5_565 1_565 ?
S3 Cu2 Ag2 84.9(6) 3_455 1_565 ?
Ag2 Cu2 Ag2 138.0(11) . 1_565 ?
Cu3 Cu2 S3 24(6) . 7 ?
Cu3 Cu2 S3 92(6) 5_565 7 ?
Cu1 Cu2 S3 76.2(10) . 7 ?
Cu1 Cu2 S3 76.2(10) 5_565 7 ?
Cu2 Cu2 S3 63.4(17) 5_565 7 ?
S3 Cu2 S3 139.0(11) 3_455 7 ?
Ag2 Cu2 S3 80.8(7) . 7 ?
Ag2 Cu2 S3 80.8(7) 1_565 7 ?
Cu3 Cu2 S5 105(3) . 1_565 ?
Cu3 Cu2 S5 126.4(5) 5_565 1_565 ?
Cu1 Cu2 S5 165.6(15) . 1_565 ?
Cu1 Cu2 S5 67.0(4) 5_565 1_565 ?
Cu2 Cu2 S5 122.7(8) 5_565 1_565 ?
S3 Cu2 S5 112.0(7) 3_455 1_565 ?
Ag2 Cu2 S5 160.8(10) . 1_565 ?
Ag2 Cu2 S5 56.18(16) 1_565 1_565 ?
S3 Cu2 S5 91.2(7) 7 1_565 ?
Cu3 Cu2 S5 105(3) . . ?
Cu3 Cu2 S5 126.4(5) 5_565 . ?
Cu1 Cu2 S5 67.0(4) . . ?
Cu1 Cu2 S5 165.6(15) 5_565 . ?
Cu2 Cu2 S5 122.7(8) 5_565 . ?
S3 Cu2 S5 112.0(7) 3_455 . ?
Ag2 Cu2 S5 56.18(16) . . ?
Ag2 Cu2 S5 160.8(10) 1_565 . ?
S3 Cu2 S5 91.2(7) 7 . ?
S5 Cu2 S5 107.0(8) 1_565 . ?
Cu3 Cu2 Cu1 78.1(11) . 5 ?
Cu3 Cu2 Cu1 76.5(9) 5_565 5 ?
Cu1 Cu2 Cu1 16.9(4) . 5 ?
Cu1 Cu2 Cu1 132.3(12) 5_565 5 ?
Cu2 Cu2 Cu1 74.6(4) 5_565 5 ?
S3 Cu2 Cu1 86.2(5) 3_455 5 ?
Ag2 Cu2 Cu1 5.59(14) . 5 ?
Ag2 Cu2 Cu1 143.6(10) 1_565 5 ?
S3 Cu2 Cu1 83.2(5) 7 5 ?
S5 Cu2 Cu1 156.8(8) 1_565 5 ?
S5 Cu2 Cu1 50.86(8) . 5 ?
Cu2 Cu3 Cu2 112(9) . 5_565 ?
Cu2 Cu3 Cu3 67(10) . 5_565 ?
Cu2 Cu3 Cu3 44(6) 5_565 5_565 ?
Cu2 Cu3 Cu1 81(5) . . ?
Cu2 Cu3 Cu1 73(3) 5_565 . ?
Cu3 Cu3 Cu1 67(3) 5_565 . ?
Cu2 Cu3 Cu1 81(5) . 5_565 ?
Cu2 Cu3 Cu1 73(3) 5_565 5_565 ?
Cu3 Cu3 Cu1 67(3) 5_565 5_565 ?
Cu1 Cu3 Cu1 133(6) . 5_565 ?
Cu2 Cu3 S3 144(8) . 7 ?
Cu2 Cu3 S3 104(7) 5_565 7 ?
Cu3 Cu3 S3 149(10) 5_565 7 ?
Cu1 Cu3 S3 110(4) . 7 ?
Cu1 Cu3 S3 110(4) 5_565 7 ?
Cu2 Cu3 Ag2 84(3) . . ?
Cu2 Cu3 Ag2 80(2) 5_565 . ?
Cu3 Cu3 Ag2 75(2) 5_565 . ?
Cu1 Cu3 Ag2 8.7(10) . . ?
Cu1 Cu3 Ag2 142(5) 5_565 . ?
S3 Cu3 Ag2 103(3) 7 . ?
Cu2 Cu3 Ag2 84(3) . 1_565 ?
Cu2 Cu3 Ag2 80(2) 5_565 1_565 ?
Cu3 Cu3 Ag2 75(2) 5_565 1_565 ?
Cu1 Cu3 Ag2 142(5) . 1_565 ?
Cu1 Cu3 Ag2 8.7(10) 5_565 1_565 ?
S3 Cu3 Ag2 103(3) 7 1_565 ?
Ag2 Cu3 Ag2 150(4) . 1_565 ?
Cu2 Cu3 S3 49(5) . 3_455 ?
Cu2 Cu3 S3 63(5) 5_565 3_455 ?
Cu3 Cu3 S3 19(8) 5_565 3_455 ?
Cu1 Cu3 S3 68(3) . 3_455 ?
Cu1 Cu3 S3 68(3) 5_565 3_455 ?
S3 Cu3 S3 167(5) 7 3_455 ?
Ag2 Cu3 S3 76(2) . 3_455 ?
Ag2 Cu3 S3 76(2) 1_565 3_455 ?
Cu2 Cu3 Cu1 86(2) . 5 ?
Cu2 Cu3 Cu1 82.4(16) 5_565 5 ?
Cu3 Cu3 Cu1 79.3(16) 5_565 5 ?
Cu1 Cu3 Cu1 12.7(16) . 5 ?
Cu1 Cu3 Cu1 146(5) 5_565 5 ?
S3 Cu3 Cu1 99.1(19) 7 5 ?
Ag2 Cu3 Cu1 4.1(5) . 5 ?
Ag2 Cu3 Cu1 155(4) 1_565 5 ?
S3 Cu3 Cu1 79.9(17) 3_455 5 ?
Cu2 Cu3 Cu1 86(2) . 1_565 ?
Cu2 Cu3 Cu1 82.4(16) 5_565 1_565 ?
Cu3 Cu3 Cu1 79.3(16) 5_565 1_565 ?
Cu1 Cu3 Cu1 146(5) . 1_565 ?
Cu1 Cu3 Cu1 12.7(16) 5_565 1_565 ?
S3 Cu3 Cu1 99.1(19) 7 1_565 ?
Ag2 Cu3 Cu1 155(4) . 1_565 ?
Ag2 Cu3 Cu1 4.1(5) 1_565 1_565 ?
S3 Cu3 Cu1 79.9(17) 3_455 1_565 ?
Cu1 Cu3 Cu1 159(3) 5 1_565 ?
Cu2 Cu3 Bi3 84(6) . 3_455 ?
Cu2 Cu3 Bi3 164(7) 5_565 3_455 ?
Cu3 Cu3 Bi3 151(10) 5_565 3_455 ?
Cu1 Cu3 Bi3 110(3) . 3_455 ?
Cu1 Cu3 Bi3 110(3) 5_565 3_455 ?
S3 Cu3 Bi3 60(2) 7 3_455 ?
Ag2 Cu3 Bi3 103(2) . 3_455 ?
Ag2 Cu3 Bi3 103(2) 1_565 3_455 ?
S3 Cu3 Bi3 132(3) 3_455 3_455 ?
Cu1 Cu3 Bi3 99.4(15) 5 3_455 ?
Cu1 Cu3 Bi3 99.4(15) 1_565 3_455 ?
Bi1 S1 Bi1 180.0 7_556 3_445 ?
Bi1 S1 Bi1 89.305(16) 7_556 7_546 ?
Bi1 S1 Bi1 90.695(16) 3_445 7_546 ?
Bi1 S1 Bi1 90.695(16) 7_556 3_455 ?
Bi1 S1 Bi1 89.305(16) 3_445 3_455 ?
Bi1 S1 Bi1 180.0 7_546 3_455 ?
Bi1 S1 Bi2 93.275(13) 7_556 . ?
Bi1 S1 Bi2 86.725(13) 3_445 . ?
Bi1 S1 Bi2 93.275(13) 7_546 . ?
Bi1 S1 Bi2 86.725(13) 3_455 . ?
Bi1 S1 Bi2 86.724(13) 7_556 5_556 ?
Bi1 S1 Bi2 93.276(13) 3_445 5_556 ?
Bi1 S1 Bi2 86.724(13) 7_546 5_556 ?
Bi1 S1 Bi2 93.276(13) 3_455 5_556 ?
Bi2 S1 Bi2 180.0 . 5_556 ?
Bi1 S2 Bi2 96.92(8) . 3 ?
Bi1 S2 Bi2 96.92(8) . 3_545 ?
Bi2 S2 Bi2 94.55(9) 3 3_545 ?
Cu3 S3 Cu2 29(3) 7 3_545 ?
Cu3 S3 Cu2 12(3) 7 7 ?
Cu2 S3 Cu2 41.0(11) 3_545 7 ?
Cu3 S3 Cu1 31.6(6) 7 7 ?
Cu2 S3 Cu1 36.8(4) 3_545 7 ?
Cu2 S3 Cu1 35.9(3) 7 7 ?
Cu3 S3 Cu1 31.6(6) 7 3_545 ?
Cu2 S3 Cu1 36.8(4) 3_545 3_545 ?
Cu2 S3 Cu1 35.9(3) 7 3_545 ?
Cu1 S3 Cu1 61.4(3) 7 3_545 ?
Cu3 S3 Cu3 13(5) 7 3_545 ?
Cu2 S3 Cu3 16.5(18) 3_545 3_545 ?
Cu2 S3 Cu3 24(2) 7 3_545 ?
Cu1 S3 Cu3 31.0(3) 7 3_545 ?
Cu1 S3 Cu3 31.0(3) 3_545 3_545 ?
Cu3 S3 Bi3 88(3) 7 5_655 ?
Cu2 S3 Bi3 116.6(7) 3_545 5_655 ?
Cu2 S3 Bi3 75.6(6) 7 5_655 ?
Cu1 S3 Bi3 94.52(9) 7 5_655 ?
Cu1 S3 Bi3 94.52(9) 3_545 5_655 ?
Cu3 S3 Bi3 100.1(19) 3_545 5_655 ?
Cu3 S3 Bi3 133.9(5) 7 3_445 ?
Cu2 S3 Bi3 123.0(4) 3_545 3_445 ?
Cu2 S3 Bi3 134.76(5) 7 3_445 ?
Cu1 S3 Bi3 159.74(14) 7 3_445 ?
Cu1 S3 Bi3 102.32(13) 3_545 3_445 ?
Cu3 S3 Bi3 130.5(7) 3_545 3_445 ?
Bi3 S3 Bi3 99.00(8) 5_655 3_445 ?
Cu3 S3 Bi3 133.9(5) 7 3_455 ?
Cu2 S3 Bi3 123.0(4) 3_545 3_455 ?
Cu2 S3 Bi3 134.76(4) 7 3_455 ?
Cu1 S3 Bi3 102.32(13) 7 3_455 ?
Cu1 S3 Bi3 159.74(14) 3_545 3_455 ?
Cu3 S3 Bi3 130.5(7) 3_545 3_455 ?
Bi3 S3 Bi3 99.00(8) 5_655 3_455 ?
Bi3 S3 Bi3 90.44(8) 3_445 3_455 ?
Cu3 S3 Ag2 44.9(4) 7 3 ?
Cu2 S3 Ag2 48.2(2) 3_545 3 ?
Cu2 S3 Ag2 47.66(19) 7 3 ?
Cu1 S3 Ag2 13.65(13) 7 3 ?
Cu1 S3 Ag2 75.05(15) 3_545 3 ?
Cu3 S3 Ag2 44.55(17) 3_545 3 ?
Bi3 S3 Ag2 93.76(7) 5_655 3 ?
Bi3 S3 Ag2 167.16(11) 3_445 3 ?
Bi3 S3 Ag2 89.006(17) 3_455 3 ?
Cu3 S3 Ag2 44.9(4) 7 3_545 ?
Cu2 S3 Ag2 48.2(2) 3_545 3_545 ?
Cu2 S3 Ag2 47.66(19) 7 3_545 ?
Cu1 S3 Ag2 75.05(15) 7 3_545 ?
Cu1 S3 Ag2 13.65(13) 3_545 3_545 ?
Cu3 S3 Ag2 44.55(17) 3_545 3_545 ?
Bi3 S3 Ag2 93.76(7) 5_655 3_545 ?
Bi3 S3 Ag2 89.006(17) 3_445 3_545 ?
Bi3 S3 Ag2 167.16(11) 3_455 3_545 ?
Ag2 S3 Ag2 88.70(8) 3 3_545 ?
Bi1 S4 Bi1 92.62(9) 7_546 7_556 ?
Bi1 S4 Bi2 177.41(10) 7_546 7_556 ?
Bi1 S4 Bi2 89.825(14) 7_556 7_556 ?
Bi1 S4 Bi2 89.825(14) 7_546 7_546 ?
Bi1 S4 Bi2 177.41(10) 7_556 7_546 ?
Bi2 S4 Bi2 87.72(8) 7_556 7_546 ?
Bi1 S4 Bi1 88.27(9) 7_546 . ?
Bi1 S4 Bi1 88.27(9) 7_556 . ?
Bi2 S4 Bi1 92.66(8) 7_556 . ?
Bi2 S4 Bi1 92.66(8) 7_546 . ?
Ag2 S5 Cu1 19.63(15) . 5 ?
Ag2 S5 Cu1 19.63(15) . . ?
Cu1 S5 Cu1 39.3(3) 5 . ?
Ag2 S5 Cu2 54.0(4) . 1_545 ?
Cu1 S5 Cu2 34.5(4) 5 1_545 ?
Cu1 S5 Cu2 73.5(5) . 1_545 ?
Ag2 S5 Cu2 54.0(4) . . ?
Cu1 S5 Cu2 73.5(5) 5 . ?
Cu1 S5 Cu2 34.5(4) . . ?
Cu2 S5 Cu2 107.0(8) 1_545 . ?
Ag2 S5 Bi2 130.33(13) . . ?
Cu1 S5 Bi2 127.56(12) 5 . ?
Cu1 S5 Bi2 127.56(12) . . ?
Cu2 S5 Bi2 108.4(6) 1_545 . ?
Cu2 S5 Bi2 108.4(6) . . ?
Ag2 S5 Bi3 103.99(9) . 3_455 ?
Cu1 S5 Bi3 117.89(15) 5 3_455 ?
Cu1 S5 Bi3 89.30(13) . 3_455 ?
Cu2 S5 Bi3 140.6(6) 1_545 3_455 ?
Cu2 S5 Bi3 68.0(5) . 3_455 ?
Bi2 S5 Bi3 110.13(8) . 3_455 ?
Ag2 S5 Bi3 103.99(9) . 3_445 ?
Cu1 S5 Bi3 89.30(13) 5 3_445 ?
Cu1 S5 Bi3 117.89(15) . 3_445 ?
Cu2 S5 Bi3 68.0(5) 1_545 3_445 ?
Cu2 S5 Bi3 140.6(6) . 3_445 ?
Bi2 S5 Bi3 110.13(8) . 3_445 ?
Bi3 S5 Bi3 91.16(9) 3_455 3_445 ?

_refine_diff_density_max         2.458
_refine_diff_density_min         -2.566
_refine_diff_density_rms         0.371

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2082922'
loop_
_audit_author_name
_audit_author_address
'Amitava Choudhury'
;Missouri University of Science and Technology
United States of America
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag0.34 Bi4.54 Cu1.98 Pb S9'
_chemical_formula_weight         1606.98

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   13.356(2)
_cell_length_b                   4.0339(6)
_cell_length_c                   14.841(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.915(2)
_cell_angle_gamma                90
_cell_volume                     787.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1698
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      27.88
_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    6.776
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    65.366
_shelx_estimated_absorpt_T_min   0.039
_shelx_estimated_absorpt_T_max   0.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4688
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4635
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.787
_diffrn_reflns_theta_max         28.185
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1064
_reflns_number_gt                950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+13.1687P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1064
_refine_ls_number_parameters     82
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.34925(4) 0.000000 0.43364(4) 0.01994(16) Uani 0.83 2 d S TU P . .
Ag1 Ag 0.34925(4) 0.000000 0.43364(4) 0.01994(16) Uani 0.17 2 d S TU P . .
Bi2 Bi 0.05204(4) 0.000000 0.30922(4) 0.01974(16) Uani 0.94 2 d S TU P . .
Cu3 Cu -0.002(3) 0.000000 0.257(3) 0.045(7) Uani 0.06 2 d S TU P . .
Bi3 Bi 0.7547(3) 0.000000 0.1166(2) 0.0266(6) Uani 0.5 2 d S TU P . .
Pb1 Pb 0.7437(4) 0.000000 0.1387(2) 0.0485(11) Uani 0.5 2 d S TU P . .
Cu1 Cu -0.0210(4) 0.500000 -0.0762(5) 0.0585(18) Uani 0.4 2 d S T P . .
Cu2 Cu 0.0487(5) 0.000000 -0.0444(5) 0.0464(17) Uani 0.33 2 d S TU P . .
Cu2A Cu 0.000000 -0.178(4) 0.000000 0.064(3) Uani 0.2 2 d S TU P . .
S1 S 0.000000 0.000000 0.500000 0.0191(9) Uani 1 4 d S T P . .
S2 S 0.4094(2) 0.000000 0.2707(2) 0.0199(6) Uani 1 2 d S T P . .
S3 S 0.3575(2) 0.000000 0.0406(2) 0.0176(6) Uani 1 2 d S T P . .
S4 S 0.2933(2) 0.000000 0.6258(2) 0.0260(8) Uani 1 2 d S T P . .
S5 S 0.0980(2) 0.000000 0.1417(2) 0.0200(6) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Bi1 S2 2.675(3) . ?
Bi1 S4 2.809(2) 7_546 ?
Bi1 S4 2.809(2) 7_556 ?
Bi1 S1 2.8998(4) 3 ?
Bi1 S1 2.8998(4) 3_545 ?
Bi1 S4 3.070(4) . ?
Bi2 Cu3 0.97(4) . ?
Bi2 S5 2.661(3) . ?
Bi2 S2 2.766(2) 3_445 ?
Bi2 S2 2.766(2) 3_455 ?
Bi2 S4 2.929(2) 7_556 ?
Bi2 S4 2.929(2) 7_546 ?
Bi2 S1 3.0294(7) . ?
Cu3 S5 2.34(4) . ?
Cu3 S2 2.37(2) 3_445 ?
Cu3 S2 2.37(2) 3_455 ?
Bi3 S3 2.546(4) 5_655 ?
Bi3 S3 2.785(3) 3 ?
Bi3 S3 2.785(3) 3_545 ?
Bi3 S5 2.976(4) 3_545 ?
Bi3 S5 2.976(4) 3 ?
Bi3 Cu2 3.002(8) 5_655 ?
Bi3 Cu1 3.075(6) 7 ?
Pb1 S3 2.769(5) 5_655 ?
Pb1 S5 2.809(4) 3_545 ?
Pb1 S5 2.809(4) 3 ?
Pb1 Cu1 2.960(7) 7 ?
Pb1 S3 3.042(4) 3_545 ?
Pb1 S3 3.042(4) 3 ?
Pb1 Cu2 3.313(9) 5_655 ?
Cu1 Cu2A 1.712(12) 1_565 ?
Cu1 Cu2A 1.712(12) 5 ?
Cu1 S3 2.156(6) 7 ?
Cu1 Cu1 2.234(14) 5_565 ?
Cu1 Cu2 2.237(3) 1_565 ?
Cu1 Cu2 2.237(3) . ?
Cu1 S5 2.393(4) 5 ?
Cu1 S5 2.393(4) 5_565 ?
Cu1 S3 2.571(8) 3_455 ?
Cu1 Cu2 2.764(8) 5_565 ?
Cu1 Cu2 2.764(8) 5 ?
Cu1 Cu2A 2.956(15) 5_565 ?
Cu2 Cu2A 1.234(10) 5 ?
Cu2 Cu2A 1.234(10) . ?
Cu2 Cu2 2.006(16) 5 ?
Cu2 S5 2.224(6) 5 ?
Cu2 S3 2.370(4) 7 ?
Cu2 S3 2.370(4) 7_545 ?
Cu2 S5 2.727(8) . ?
Cu2A Cu2A 1.44(3) 5 ?
Cu2A S5 2.388(6) . ?
Cu2A S5 2.388(6) 5 ?
Cu2A S3 2.463(9) 3_445 ?
Cu2A S3 2.463(9) 7_545 ?
Cu2A Cu2A 2.59(3) 5_545 ?

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
S2 Bi1 S4 90.50(9) . 7_546 ?
S2 Bi1 S4 90.50(9) . 7_556 ?
S4 Bi1 S4 91.79(9) 7_546 7_556 ?
S2 Bi1 S1 90.46(5) . 3 ?
S4 Bi1 S1 177.94(6) 7_546 3 ?
S4 Bi1 S1 90.03(5) 7_556 3 ?
S2 Bi1 S1 90.46(5) . 3_545 ?
S4 Bi1 S1 90.03(5) 7_546 3_545 ?
S4 Bi1 S1 177.94(6) 7_556 3_545 ?
S1 Bi1 S1 88.143(17) 3 3_545 ?
S2 Bi1 S4 176.69(8) . . ?
S4 Bi1 S4 91.80(9) 7_546 . ?
S4 Bi1 S4 91.80(9) 7_556 . ?
S1 Bi1 S4 87.16(4) 3 . ?
S1 Bi1 S4 87.16(4) 3_545 . ?
Cu3 Bi2 S5 61(2) . . ?
Cu3 Bi2 S2 56.0(11) . 3_445 ?
S5 Bi2 S2 93.93(8) . 3_445 ?
Cu3 Bi2 S2 56.0(11) . 3_455 ?
S5 Bi2 S2 93.93(8) . 3_455 ?
S2 Bi2 S2 93.64(9) 3_445 3_455 ?
Cu3 Bi2 S4 130.7(10) . 7_556 ?
S5 Bi2 S4 92.56(9) . 7_556 ?
S2 Bi2 S4 172.68(10) 3_445 7_556 ?
S2 Bi2 S4 89.29(6) 3_455 7_556 ?
Cu3 Bi2 S4 130.7(10) . 7_546 ?
S5 Bi2 S4 92.56(9) . 7_546 ?
S2 Bi2 S4 89.29(6) 3_445 7_546 ?
S2 Bi2 S4 172.68(10) 3_455 7_546 ?
S4 Bi2 S4 87.03(8) 7_556 7_546 ?
Cu3 Bi2 S1 120(2) . . ?
S5 Bi2 S1 179.94(7) . . ?
S2 Bi2 S1 86.11(7) 3_445 . ?
S2 Bi2 S1 86.11(7) 3_455 . ?
S4 Bi2 S1 87.40(7) 7_556 . ?
S4 Bi2 S1 87.40(7) 7_546 . ?
Bi2 Cu3 S5 98(3) . . ?
Bi2 Cu3 S2 104.2(16) . 3_445 ?
S5 Cu3 S2 114.9(10) . 3_445 ?
Bi2 Cu3 S2 104.2(16) . 3_455 ?
S5 Cu3 S2 114.9(10) . 3_455 ?
S2 Cu3 S2 117.0(16) 3_445 3_455 ?
S3 Bi3 S3 83.23(11) 5_655 3 ?
S3 Bi3 S3 83.23(11) 5_655 3_545 ?
S3 Bi3 S3 92.79(15) 3 3_545 ?
S3 Bi3 S5 78.42(11) 5_655 3_545 ?
S3 Bi3 S5 161.40(14) 3 3_545 ?
S3 Bi3 S5 88.06(7) 3_545 3_545 ?
S3 Bi3 S5 78.42(11) 5_655 3 ?
S3 Bi3 S5 88.06(7) 3 3 ?
S3 Bi3 S5 161.40(14) 3_545 3 ?
S5 Bi3 S5 85.34(13) 3_545 3 ?
S3 Bi3 Cu2 94.92(18) 5_655 5_655 ?
S3 Bi3 Cu2 48.17(8) 3 5_655 ?
S3 Bi3 Cu2 48.17(8) 3_545 5_655 ?
S5 Bi3 Cu2 136.22(8) 3_545 5_655 ?
S5 Bi3 Cu2 136.22(8) 3 5_655 ?
S3 Bi3 Cu1 53.42(16) 5_655 7 ?
S3 Bi3 Cu1 118.39(12) 3 7 ?
S3 Bi3 Cu1 118.39(12) 3_545 7 ?
S5 Bi3 Cu1 46.55(9) 3_545 7 ?
S5 Bi3 Cu1 46.55(9) 3 7 ?
Cu2 Bi3 Cu1 148.3(2) 5_655 7 ?
S3 Pb1 S5 77.90(13) 5_655 3_545 ?
S3 Pb1 S5 77.91(13) 5_655 3 ?
S5 Pb1 S5 91.79(17) 3_545 3 ?
S3 Pb1 Cu1 53.20(18) 5_655 7 ?
S5 Pb1 Cu1 48.93(10) 3_545 7 ?
S5 Pb1 Cu1 48.93(10) 3 7 ?
S3 Pb1 S3 75.03(11) 5_655 3_545 ?
S5 Pb1 S3 86.34(7) 3_545 3_545 ?
S5 Pb1 S3 152.66(16) 3 3_545 ?
Cu1 Pb1 S3 114.08(16) 7 3_545 ?
S3 Pb1 S3 75.03(11) 5_655 3 ?
S5 Pb1 S3 152.66(16) 3_545 3 ?
S5 Pb1 S3 86.34(7) 3 3 ?
Cu1 Pb1 S3 114.08(16) 7 3 ?
S3 Pb1 S3 83.06(13) 3_545 3 ?
S3 Pb1 Cu2 84.25(16) 5_655 5_655 ?
S5 Pb1 Cu2 129.75(9) 3_545 5_655 ?
S5 Pb1 Cu2 129.75(9) 3 5_655 ?
Cu1 Pb1 Cu2 137.5(2) 7 5_655 ?
S3 Pb1 Cu2 43.53(8) 3_545 5_655 ?
S3 Pb1 Cu2 43.53(8) 3 5_655 ?
Cu2A Cu1 Cu2A 98.6(8) 1_565 5 ?
Cu2A Cu1 S3 78.2(2) 1_565 7 ?
Cu2A Cu1 S3 78.2(2) 5 7 ?
Cu2A Cu1 Cu1 49.3(4) 1_565 5_565 ?
Cu2A Cu1 Cu1 49.3(4) 5 5_565 ?
S3 Cu1 Cu1 71.7(3) 7 5_565 ?
Cu2A Cu1 Cu2 33.2(3) 1_565 1_565 ?
Cu2A Cu1 Cu2 122.0(5) 5 1_565 ?
S3 Cu1 Cu2 65.26(18) 7 1_565 ?
Cu1 Cu1 Cu2 76.4(3) 5_565 1_565 ?
Cu2A Cu1 Cu2 122.0(5) 1_565 . ?
Cu2A Cu1 Cu2 33.2(3) 5 . ?
S3 Cu1 Cu2 65.26(18) 7 . ?
Cu1 Cu1 Cu2 76.4(3) 5_565 . ?
Cu2 Cu1 Cu2 128.7(4) 1_565 . ?
Cu2A Cu1 S5 156.5(4) 1_565 5 ?
Cu2A Cu1 S5 68.9(3) 5 5 ?
S3 Cu1 S5 116.47(17) 7 5 ?
Cu1 Cu1 S5 115.3(2) 5_565 5 ?
Cu2 Cu1 S5 168.4(4) 1_565 5 ?
Cu2 Cu1 S5 57.30(15) . 5 ?
Cu2A Cu1 S5 68.9(3) 1_565 5_565 ?
Cu2A Cu1 S5 156.5(4) 5 5_565 ?
S3 Cu1 S5 116.47(17) 7 5_565 ?
Cu1 Cu1 S5 115.3(2) 5_565 5_565 ?
Cu2 Cu1 S5 57.30(15) 1_565 5_565 ?
Cu2 Cu1 S5 168.4(4) . 5_565 ?
S5 Cu1 S5 114.9(3) 5 5_565 ?
Cu2A Cu1 S3 66.8(3) 1_565 3_455 ?
Cu2A Cu1 S3 66.8(3) 5 3_455 ?
S3 Cu1 S3 124.4(3) 7 3_455 ?
Cu1 Cu1 S3 52.8(3) 5_565 3_455 ?
Cu2 Cu1 S3 98.4(3) 1_565 3_455 ?
Cu2 Cu1 S3 98.4(3) . 3_455 ?
S5 Cu1 S3 89.82(18) 5 3_455 ?
S5 Cu1 S3 89.82(18) 5_565 3_455 ?
Cu2A Cu1 Cu2 17.09(15) 1_565 5_565 ?
Cu2A Cu1 Cu2 98.6(5) 5 5_565 ?
S3 Cu1 Cu2 94.9(2) 7 5_565 ?
Cu1 Cu1 Cu2 51.9(2) 5_565 5_565 ?
Cu2 Cu1 Cu2 45.8(3) 1_565 5_565 ?
Cu2 Cu1 Cu2 128.2(3) . 5_565 ?
S5 Cu1 Cu2 141.4(3) 5 5_565 ?
S5 Cu1 Cu2 63.38(15) 5_565 5_565 ?
S3 Cu1 Cu2 52.60(18) 3_455 5_565 ?
Cu2A Cu1 Cu2 98.6(5) 1_565 5 ?
Cu2A Cu1 Cu2 17.09(15) 5 5 ?
S3 Cu1 Cu2 94.9(2) 7 5 ?
Cu1 Cu1 Cu2 51.9(2) 5_565 5 ?
Cu2 Cu1 Cu2 128.2(3) 1_565 5 ?
Cu2 Cu1 Cu2 45.8(3) . 5 ?
S5 Cu1 Cu2 63.38(15) 5 5 ?
S5 Cu1 Cu2 141.4(3) 5_565 5 ?
S3 Cu1 Cu2 52.60(18) 3_455 5 ?
Cu2 Cu1 Cu2 93.7(3) 5_565 5 ?
Cu2A Cu1 Cu2A 18.5(5) 1_565 5_565 ?
Cu2A Cu1 Cu2A 117.1(4) 5 5_565 ?
S3 Cu1 Cu2A 83.18(12) 7 5_565 ?
Cu1 Cu1 Cu2A 67.80(17) 5_565 5_565 ?
Cu2 Cu1 Cu2A 22.5(2) 1_565 5_565 ?
Cu2 Cu1 Cu2A 138.2(3) . 5_565 ?
S5 Cu1 Cu2A 160.3(2) 5 5_565 ?
S5 Cu1 Cu2A 51.75(13) 5_565 5_565 ?
S3 Cu1 Cu2A 76.78(16) 3_455 5_565 ?
Cu2 Cu1 Cu2A 24.64(14) 5_565 5_565 ?
Cu2 Cu1 Cu2A 116.3(3) 5 5_565 ?
Cu2A Cu2 Cu2A 71.3(13) 5 . ?
Cu2A Cu2 Cu2 35.7(7) 5 5 ?
Cu2A Cu2 Cu2 35.7(7) . 5 ?
Cu2A Cu2 S5 82.0(3) 5 5 ?
Cu2A Cu2 S5 82.0(3) . 5 ?
Cu2 Cu2 S5 80.1(4) 5 5 ?
Cu2A Cu2 Cu1 49.3(5) 5 . ?
Cu2A Cu2 Cu1 113.5(7) . . ?
Cu2 Cu2 Cu1 81.1(3) 5 . ?
S5 Cu2 Cu1 64.88(18) 5 . ?
Cu2A Cu2 Cu1 113.5(7) 5 1_545 ?
Cu2A Cu2 Cu1 49.3(5) . 1_545 ?
Cu2 Cu2 Cu1 81.1(3) 5 1_545 ?
S5 Cu2 Cu1 64.88(18) 5 1_545 ?
Cu1 Cu2 Cu1 128.7(4) . 1_545 ?
Cu2A Cu2 S3 79.4(6) 5 7 ?
Cu2A Cu2 S3 143.9(7) . 7 ?
Cu2 Cu2 S3 112.6(3) 5 7 ?
S5 Cu2 S3 114.74(19) 5 7 ?
Cu1 Cu2 S3 55.72(14) . 7 ?
Cu1 Cu2 S3 166.3(4) 1_545 7 ?
Cu2A Cu2 S3 143.9(7) 5 7_545 ?
Cu2A Cu2 S3 79.4(6) . 7_545 ?
Cu2 Cu2 S3 112.6(3) 5 7_545 ?
S5 Cu2 S3 114.74(19) 5 7_545 ?
Cu1 Cu2 S3 166.3(4) . 7_545 ?
Cu1 Cu2 S3 55.72(14) 1_545 7_545 ?
S3 Cu2 S3 116.7(3) 7 7_545 ?
Cu2A Cu2 S5 61.1(4) 5 . ?
Cu2A Cu2 S5 61.1(4) . . ?
Cu2 Cu2 S5 53.5(3) 5 . ?
S5 Cu2 S5 133.6(3) 5 . ?
Cu1 Cu2 S5 103.4(3) . . ?
Cu1 Cu2 S5 103.4(3) 1_545 . ?
S3 Cu2 S5 86.64(19) 7 . ?
S3 Cu2 S5 86.64(19) 7_545 . ?
Cu2A Cu2 Cu1 24.0(4) 5 5_565 ?
Cu2A Cu2 Cu1 86.4(7) . 5_565 ?
Cu2 Cu2 Cu1 53.1(2) 5 5_565 ?
S5 Cu2 Cu1 102.6(2) 5 5_565 ?
Cu1 Cu2 Cu1 51.8(3) . 5_565 ?
Cu1 Cu2 Cu1 134.2(3) 1_545 5_565 ?
S3 Cu2 Cu1 59.52(15) 7 5_565 ?
S3 Cu2 Cu1 137.3(3) 7_545 5_565 ?
S5 Cu2 Cu1 51.67(17) . 5_565 ?
Cu2A Cu2 Cu1 86.4(7) 5 5 ?
Cu2A Cu2 Cu1 24.0(4) . 5 ?
Cu2 Cu2 Cu1 53.1(2) 5 5 ?
S5 Cu2 Cu1 102.6(2) 5 5 ?
Cu1 Cu2 Cu1 134.2(3) . 5 ?
Cu1 Cu2 Cu1 51.8(3) 1_545 5 ?
S3 Cu2 Cu1 137.3(3) 7 5 ?
S3 Cu2 Cu1 59.52(15) 7_545 5 ?
S5 Cu2 Cu1 51.67(17) . 5 ?
Cu1 Cu2 Cu1 93.7(3) 5_565 5 ?
Cu2A Cu2 Bi3 139.9(6) 5 5_655 ?
Cu2A Cu2 Bi3 139.9(6) . 5_655 ?
Cu2 Cu2 Bi3 160.2(5) 5 5_655 ?
S5 Cu2 Bi3 119.7(3) 5 5_655 ?
Cu1 Cu2 Bi3 106.4(3) . 5_655 ?
Cu1 Cu2 Bi3 106.4(3) 1_545 5_655 ?
S3 Cu2 Bi3 61.13(17) 7 5_655 ?
S3 Cu2 Bi3 61.13(17) 7_545 5_655 ?
S5 Cu2 Bi3 106.8(2) . 5_655 ?
Cu1 Cu2 Bi3 117.02(18) 5_565 5_655 ?
Cu1 Cu2 Bi3 117.02(18) 5 5_655 ?
Cu2 Cu2A Cu2 108.7(13) . 5 ?
Cu2 Cu2A Cu2A 54.3(7) . 5 ?
Cu2 Cu2A Cu2A 54.3(7) 5 5 ?
Cu2 Cu2A Cu1 97.5(4) . 1_545 ?
Cu2 Cu2A Cu1 138.9(5) 5 1_545 ?
Cu2A Cu2A Cu1 139.3(4) 5 1_545 ?
Cu2 Cu2A Cu1 138.9(5) . 5 ?
Cu2 Cu2A Cu1 97.5(4) 5 5 ?
Cu2A Cu2A Cu1 139.3(4) 5 5 ?
Cu1 Cu2A Cu1 81.4(8) 1_545 5 ?
Cu2 Cu2A S5 92.0(6) . . ?
Cu2 Cu2A S5 67.2(4) 5 . ?
Cu2A Cu2A S5 72.5(4) 5 . ?
Cu1 Cu2A S5 144.3(6) 1_545 . ?
Cu1 Cu2A S5 69.17(16) 5 . ?
Cu2 Cu2A S5 67.2(4) . 5 ?
Cu2 Cu2A S5 92.0(6) 5 5 ?
Cu2A Cu2A S5 72.5(4) 5 5 ?
Cu1 Cu2A S5 69.17(16) 1_545 5 ?
Cu1 Cu2A S5 144.3(6) 5 5 ?
S5 Cu2A S5 144.9(7) . 5 ?
Cu2 Cu2A S3 159.8(3) . 3_445 ?
Cu2 Cu2A S3 71.1(4) 5 3_445 ?
Cu2A Cu2A S3 121.8(3) 5 3_445 ?
Cu1 Cu2A S3 73.6(5) 1_545 3_445 ?
Cu1 Cu2A S3 59.0(3) 5 3_445 ?
S5 Cu2A S3 105.82(15) . 3_445 ?
S5 Cu2A S3 92.57(13) 5 3_445 ?
Cu2 Cu2A S3 71.1(4) . 7_545 ?
Cu2 Cu2A S3 159.8(3) 5 7_545 ?
Cu2A Cu2A S3 121.8(3) 5 7_545 ?
Cu1 Cu2A S3 59.0(3) 1_545 7_545 ?
Cu1 Cu2A S3 73.6(5) 5 7_545 ?
S5 Cu2A S3 92.57(13) . 7_545 ?
S5 Cu2A S3 105.82(15) 5 7_545 ?
S3 Cu2A S3 116.4(6) 3_445 7_545 ?
Cu2 Cu2A Cu2A 125.7(7) . 5_545 ?
Cu2 Cu2A Cu2A 125.7(7) 5 5_545 ?
Cu2A Cu2A Cu2A 180.0 5 5_545 ?
Cu1 Cu2A Cu2A 40.7(4) 1_545 5_545 ?
Cu1 Cu2A Cu2A 40.7(4) 5 5_545 ?
S5 Cu2A Cu2A 107.5(4) . 5_545 ?
S5 Cu2A Cu2A 107.5(4) 5 5_545 ?
S3 Cu2A Cu2A 58.2(3) 3_445 5_545 ?
S3 Cu2A Cu2A 58.2(3) 7_545 5_545 ?
Cu2 Cu2A Cu1 43.9(6) . . ?
Cu2 Cu2A Cu1 68.9(7) 5 . ?
Cu2A Cu2A Cu1 22.20(17) 5 . ?
Cu1 Cu2A Cu1 117.1(4) 1_545 . ?
Cu1 Cu2A Cu1 161.5(5) 5 . ?
S5 Cu2A Cu1 93.4(5) . . ?
S5 Cu2A Cu1 51.9(3) 5 . ?
S3 Cu2A Cu1 123.7(3) 3_445 . ?
S3 Cu2A Cu1 114.9(3) 7_545 . ?
Cu2A Cu2A Cu1 157.80(17) 5_545 . ?
Cu2 Cu2A Cu1 68.9(7) . 5_565 ?
Cu2 Cu2A Cu1 43.9(6) 5 5_565 ?
Cu2A Cu2A Cu1 22.20(17) 5 5_565 ?
Cu1 Cu2A Cu1 161.5(5) 1_545 5_565 ?
Cu1 Cu2A Cu1 117.1(4) 5 5_565 ?
S5 Cu2A Cu1 51.9(3) . 5_565 ?
S5 Cu2A Cu1 93.4(5) 5 5_565 ?
S3 Cu2A Cu1 114.9(3) 3_445 5_565 ?
S3 Cu2A Cu1 123.7(3) 7_545 5_565 ?
Cu2A Cu2A Cu1 157.80(17) 5_545 5_565 ?
Cu1 Cu2A Cu1 44.4(3) . 5_565 ?
Bi1 S1 Bi1 180.000(15) 7_556 3_445 ?
Bi1 S1 Bi1 88.143(17) 7_556 7_546 ?
Bi1 S1 Bi1 91.857(17) 3_445 7_546 ?
Bi1 S1 Bi1 91.857(17) 7_556 3_455 ?
Bi1 S1 Bi1 88.143(17) 3_445 3_455 ?
Bi1 S1 Bi1 180.0 7_546 3_455 ?
Bi1 S1 Bi2 93.427(14) 7_556 . ?
Bi1 S1 Bi2 86.573(14) 3_445 . ?
Bi1 S1 Bi2 93.427(14) 7_546 . ?
Bi1 S1 Bi2 86.573(14) 3_455 . ?
Bi1 S1 Bi2 86.574(14) 7_556 5_556 ?
Bi1 S1 Bi2 93.426(14) 3_445 5_556 ?
Bi1 S1 Bi2 86.574(14) 7_546 5_556 ?
Bi1 S1 Bi2 93.426(14) 3_455 5_556 ?
Bi2 S1 Bi2 180.0 . 5_556 ?
Cu3 S2 Cu3 117.0(16) 3 3_545 ?
Cu3 S2 Bi1 108.2(9) 3 . ?
Cu3 S2 Bi1 108.2(9) 3_545 . ?
Cu3 S2 Bi2 19.8(10) 3 3 ?
Cu3 S2 Bi2 107.6(9) 3_545 3 ?
Bi1 S2 Bi2 96.70(8) . 3 ?
Cu3 S2 Bi2 107.6(9) 3 3_545 ?
Cu3 S2 Bi2 19.8(10) 3_545 3_545 ?
Bi1 S2 Bi2 96.70(8) . 3_545 ?
Bi2 S2 Bi2 93.64(9) 3 3_545 ?
Cu1 S3 Cu2 59.02(14) 7 7 ?
Cu1 S3 Cu2 59.02(14) 7 7_545 ?
Cu2 S3 Cu2 116.7(3) 7 7_545 ?
Cu1 S3 Cu2A 42.9(2) 7 3 ?
Cu2 S3 Cu2A 29.5(3) 7 3 ?
Cu2 S3 Cu2A 91.5(4) 7_545 3 ?
Cu1 S3 Cu2A 42.9(2) 7 7_545 ?
Cu2 S3 Cu2A 91.5(4) 7 7_545 ?
Cu2 S3 Cu2A 29.5(3) 7_545 7_545 ?
Cu2A S3 Cu2A 63.6(6) 3 7_545 ?
Cu1 S3 Bi3 129.4(3) 7 5_655 ?
Cu2 S3 Bi3 104.31(18) 7 5_655 ?
Cu2 S3 Bi3 104.31(18) 7_545 5_655 ?
Cu2A S3 Bi3 97.66(13) 3 5_655 ?
Cu2A S3 Bi3 97.66(13) 7_545 5_655 ?
Cu1 S3 Cu1 55.6(3) 7 3_545 ?
Cu2 S3 Cu1 67.9(2) 7 3_545 ?
Cu2 S3 Cu1 67.9(2) 7_545 3_545 ?
Cu2A S3 Cu1 39.7(2) 3 3_545 ?
Cu2A S3 Cu1 39.7(2) 7_545 3_545 ?
Bi3 S3 Cu1 73.88(17) 5_655 3_545 ?
Cu1 S3 Pb1 122.8(3) 7 5_655 ?
Cu2 S3 Pb1 101.04(19) 7 5_655 ?
Cu2 S3 Pb1 101.04(19) 7_545 5_655 ?
Cu2A S3 Pb1 91.99(12) 3 5_655 ?
Cu2A S3 Pb1 91.99(12) 7_545 5_655 ?
Bi3 S3 Pb1 6.67(18) 5_655 5_655 ?
Cu1 S3 Pb1 67.21(18) 3_545 5_655 ?
Cu1 S3 Bi3 116.74(16) 7 3_445 ?
Cu2 S3 Bi3 154.4(2) 7 3_445 ?
Cu2 S3 Bi3 70.70(18) 7_545 3_445 ?
Cu2A S3 Bi3 159.4(3) 3 3_445 ?
Cu2A S3 Bi3 100.0(3) 7_545 3_445 ?
Bi3 S3 Bi3 96.77(11) 5_655 3_445 ?
Cu1 S3 Bi3 133.27(8) 3_545 3_445 ?
Pb1 S3 Bi3 101.30(13) 5_655 3_445 ?
Cu1 S3 Bi3 116.74(16) 7 3_455 ?
Cu2 S3 Bi3 70.70(18) 7 3_455 ?
Cu2 S3 Bi3 154.4(2) 7_545 3_455 ?
Cu2A S3 Bi3 100.0(3) 3 3_455 ?
Cu2A S3 Bi3 159.4(3) 7_545 3_455 ?
Bi3 S3 Bi3 96.77(11) 5_655 3_455 ?
Cu1 S3 Bi3 133.27(8) 3_545 3_455 ?
Pb1 S3 Bi3 101.30(13) 5_655 3_455 ?
Bi3 S3 Bi3 92.80(15) 3_445 3_455 ?
Cu1 S3 Pb1 116.81(18) 7 3_455 ?
Cu2 S3 Pb1 74.32(19) 7 3_455 ?
Cu2 S3 Pb1 149.1(2) 7_545 3_455 ?
Cu2A S3 Pb1 103.8(3) 3 3_455 ?
Cu2A S3 Pb1 159.6(2) 7_545 3_455 ?
Bi3 S3 Pb1 100.07(15) 5_655 3_455 ?
Cu1 S3 Pb1 138.40(6) 3_545 3_455 ?
Pb1 S3 Pb1 104.97(11) 5_655 3_455 ?
Bi3 S3 Pb1 87.99(9) 3_445 3_455 ?
Bi3 S3 Pb1 5.54(9) 3_455 3_455 ?
Cu1 S3 Pb1 116.81(18) 7 3_445 ?
Cu2 S3 Pb1 149.1(2) 7 3_445 ?
Cu2 S3 Pb1 74.32(19) 7_545 3_445 ?
Cu2A S3 Pb1 159.6(2) 3 3_445 ?
Cu2A S3 Pb1 103.8(3) 7_545 3_445 ?
Bi3 S3 Pb1 100.07(15) 5_655 3_445 ?
Cu1 S3 Pb1 138.40(6) 3_545 3_445 ?
Pb1 S3 Pb1 104.97(11) 5_655 3_445 ?
Bi3 S3 Pb1 5.54(9) 3_445 3_445 ?
Bi3 S3 Pb1 87.99(9) 3_455 3_445 ?
Pb1 S3 Pb1 83.06(13) 3_455 3_445 ?
Bi1 S4 Bi1 91.78(9) 7_546 7_556 ?
Bi1 S4 Bi2 177.62(9) 7_546 7_556 ?
Bi1 S4 Bi2 90.594(16) 7_556 7_556 ?
Bi1 S4 Bi2 90.594(16) 7_546 7_546 ?
Bi1 S4 Bi2 177.62(9) 7_556 7_546 ?
Bi2 S4 Bi2 87.03(8) 7_556 7_546 ?
Bi1 S4 Bi1 88.20(9) 7_546 . ?
Bi1 S4 Bi1 88.20(9) 7_556 . ?
Bi2 S4 Bi1 92.00(9) 7_556 . ?
Bi2 S4 Bi1 92.00(9) 7_546 . ?
Cu2 S5 Cu3 85.6(11) 5 . ?
Cu2 S5 Cu2A 30.8(2) 5 . ?
Cu3 S5 Cu2A 110.3(10) . . ?
Cu2 S5 Cu2A 30.8(2) 5 5 ?
Cu3 S5 Cu2A 110.3(10) . 5 ?
Cu2A S5 Cu2A 35.1(7) . 5 ?
Cu2 S5 Cu1 57.82(13) 5 5 ?
Cu3 S5 Cu1 92.1(6) . 5 ?
Cu2A S5 Cu1 42.0(4) . 5 ?
Cu2A S5 Cu1 76.4(4) 5 5 ?
Cu2 S5 Cu1 57.82(13) 5 5_565 ?
Cu3 S5 Cu1 92.1(6) . 5_565 ?
Cu2A S5 Cu1 76.4(4) . 5_565 ?
Cu2A S5 Cu1 42.0(4) 5 5_565 ?
Cu1 S5 Cu1 114.9(3) 5 5_565 ?
Cu2 S5 Bi2 106.7(2) 5 . ?
Cu3 S5 Bi2 21.1(11) . . ?
Cu2A S5 Bi2 130.02(15) . . ?
Cu2A S5 Bi2 130.02(15) 5 . ?
Cu1 S5 Bi2 103.15(19) 5 . ?
Cu1 S5 Bi2 103.15(19) 5_565 . ?
Cu2 S5 Cu2 46.4(3) 5 . ?
Cu3 S5 Cu2 132.1(11) . . ?
Cu2A S5 Cu2 26.9(2) . . ?
Cu2A S5 Cu2 26.9(2) 5 . ?
Cu1 S5 Cu2 64.95(18) 5 . ?
Cu1 S5 Cu2 64.95(18) 5_565 . ?
Bi2 S5 Cu2 153.14(19) . . ?
Cu2 S5 Pb1 121.67(16) 5 3_455 ?
Cu3 S5 Pb1 119.7(6) . 3_455 ?
Cu2A S5 Pb1 118.6(3) . 3_455 ?
Cu2A S5 Pb1 92.6(3) 5 3_455 ?
Cu1 S5 Pb1 148.1(2) 5 3_455 ?
Cu1 S5 Pb1 68.83(14) 5_565 3_455 ?
Bi2 S5 Pb1 106.67(11) . 3_455 ?
Cu2 S5 Pb1 91.76(14) . 3_455 ?
Cu2 S5 Pb1 121.67(16) 5 3_445 ?
Cu3 S5 Pb1 119.7(6) . 3_445 ?
Cu2A S5 Pb1 92.6(3) . 3_445 ?
Cu2A S5 Pb1 118.6(3) 5 3_445 ?
Cu1 S5 Pb1 68.83(14) 5 3_445 ?
Cu1 S5 Pb1 148.1(2) 5_565 3_445 ?
Bi2 S5 Pb1 106.67(11) . 3_445 ?
Cu2 S5 Pb1 91.76(14) . 3_445 ?
Pb1 S5 Pb1 91.79(17) 3_455 3_445 ?
Cu2 S5 Bi3 118.60(17) 5 3_455 ?
Cu3 S5 Bi3 126.4(6) . 3_455 ?
Cu2A S5 Bi3 112.6(3) . 3_455 ?
Cu2A S5 Bi3 88.6(3) 5 3_455 ?
Cu1 S5 Bi3 141.5(2) 5 3_455 ?
Cu1 S5 Bi3 68.91(13) 5_565 3_455 ?
Bi2 S5 Bi3 113.40(10) . 3_455 ?
Cu2 S5 Bi3 85.72(14) . 3_455 ?
Pb1 S5 Bi3 6.79(11) 3_455 3_455 ?
Pb1 S5 Bi3 88.88(9) 3_445 3_455 ?
Cu2 S5 Bi3 118.60(17) 5 3_445 ?
Cu3 S5 Bi3 126.4(6) . 3_445 ?
Cu2A S5 Bi3 88.6(3) . 3_445 ?
Cu2A S5 Bi3 112.6(3) 5 3_445 ?
Cu1 S5 Bi3 68.91(13) 5 3_445 ?
Cu1 S5 Bi3 141.5(2) 5_565 3_445 ?
Bi2 S5 Bi3 113.40(10) . 3_445 ?
Cu2 S5 Bi3 85.72(14) . 3_445 ?
Pb1 S5 Bi3 88.88(9) 3_455 3_445 ?
Pb1 S5 Bi3 6.79(11) 3_445 3_445 ?
Bi3 S5 Bi3 85.34(13) 3_455 3_445 ?

_refine_diff_density_max         2.366
_refine_diff_density_min         -2.608
_refine_diff_density_rms         0.372

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sad_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2082921'
loop_
_audit_author_name
_audit_author_address
'Amitava Choudhury'
;Missouri University of Science and Technology
United States of America
;
_audit_update_record             
;
2021-07-15 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag0.70 Bi5.30 Cu1.30 S9'
_chemical_formula_weight         1554.24

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'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   13.227(2)
_cell_length_b                   4.0511(6)
_cell_length_c                   14.637(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.496(3)
_cell_angle_gamma                90
_cell_volume                     773.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    568
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      27.85
_exptl_crystal_description       irregular
_exptl_crystal_colour            Silver
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    6.673
_exptl_crystal_F_000             1309
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    63.858
_shelx_estimated_absorpt_T_min   0.142
_shelx_estimated_absorpt_T_max   0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2938
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4223
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.822
_diffrn_reflns_theta_max         28.254
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1026
_reflns_number_gt                922
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+6.7919P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1026
_refine_ls_number_parameters     75
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.34935(4) 0.000000 0.43468(4) 0.02057(16) Uani 0.72 2 d S TU P . .
Ag1 Ag 0.34935(4) 0.000000 0.43468(4) 0.02057(16) Uani 0.28 2 d S TU P . .
Bi2 Bi 0.05236(3) 0.000000 0.30863(3) 0.01998(15) Uani 0.93 2 d S TU P . .
Ag2 Ag 0.05236(3) 0.000000 0.30863(3) 0.01998(15) Uani 0.07 2 d S TU P . .
Bi3 Bi 0.74824(4) 0.000000 0.12368(3) 0.02578(16) Uani 1 2 d S T P . .
Cu1 Cu 0.000000 0.2025(19) 0.000000 0.0421(16) Uani 0.34 2 d S TU P . .
Cu2 Cu 0.0216(12) 0.500000 0.0513(13) 0.033(3) Uani 0.09 2 d S TU P . .
Cu3 Cu 0.027(2) 0.000000 -0.0231(16) 0.038(5) Uani 0.1 2 d S TU P . .
Cu4 Cu 0.000000 0.000000 0.000000 0.040(5) Uani 0.24 4 d S TU P . .
S1 S 0.000000 0.000000 0.500000 0.0171(8) Uani 1 4 d S TU P . .
S2 S 0.4097(2) 0.000000 0.2706(2) 0.0196(6) Uani 1 2 d S TU P . .
S3 S 0.3572(2) 0.000000 0.04242(18) 0.0161(5) Uani 1 2 d S T P . .
S4 S 0.2934(2) 0.000000 0.6239(2) 0.0263(7) Uani 1 2 d S TU P . .
S5 S 0.1017(2) 0.000000 0.1394(2) 0.0206(6) Uani 1 2 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Bi1 S2 2.653(3) . ?
Bi1 S4 2.806(2) 7_546 ?
Bi1 S4 2.806(2) 7_556 ?
Bi1 S1 2.8912(4) 3 ?
Bi1 S1 2.8912(4) 3_545 ?
Bi1 S4 2.983(4) . ?
Bi2 S5 2.663(3) . ?
Bi2 S2 2.761(2) 3_445 ?
Bi2 S2 2.761(2) 3_455 ?
Bi2 S4 2.928(2) 7_556 ?
Bi2 S4 2.928(2) 7_546 ?
Bi2 S1 2.9943(6) . ?
Bi3 S3 2.595(3) 5_655 ?
Bi3 S5 2.839(2) 3_545 ?
Bi3 S5 2.839(2) 3 ?
Bi3 S3 2.8562(19) 3 ?
Bi3 S3 2.8562(19) 3_545 ?
Bi3 Cu2 3.010(17) 3_545 ?
Cu1 Cu4 0.820(8) . ?
Cu1 Cu3 0.979(14) 5 ?
Cu1 Cu3 0.979(14) . ?
Cu1 Cu2 1.424(11) . ?
Cu1 Cu2 1.424(11) 5_565 ?
Cu1 Cu1 1.640(15) 5 ?
Cu1 S5 2.396(4) . ?
Cu1 S5 2.396(4) 5 ?
Cu1 S3 2.407(4) 7 ?
Cu1 S3 2.407(4) 3_455 ?
Cu1 Cu1 2.411(15) 5_565 ?
Cu1 Cu2 2.945(9) 5 ?
Cu2 Cu2 1.52(4) 5_565 ?
Cu2 Cu3 2.146(11) 5 ?
Cu2 Cu3 2.146(11) 5_565 ?
Cu2 S3 2.158(16) 3_455 ?
Cu2 Cu4 2.163(6) . ?
Cu2 Cu4 2.163(6) 1_565 ?
Cu2 S3 2.275(16) 7 ?
Cu2 Cu3 2.307(13) 1_565 ?
Cu2 Cu3 2.307(13) . ?
Cu2 S5 2.537(11) . ?
Cu3 Cu4 0.53(3) . ?
Cu3 Cu3 1.07(5) 5 ?
Cu3 S5 2.20(3) 5 ?
Cu3 S5 2.42(2) . ?
Cu3 S3 2.581(18) 7 ?
Cu3 S3 2.581(18) 7_545 ?
Cu4 S5 2.251(3) . ?
Cu4 S5 2.251(3) 5 ?

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
S2 Bi1 S4 90.64(8) . 7_546 ?
S2 Bi1 S4 90.64(8) . 7_556 ?
S4 Bi1 S4 92.43(9) 7_546 7_556 ?
S2 Bi1 S1 90.30(5) . 3 ?
S4 Bi1 S1 178.02(6) 7_546 3 ?
S4 Bi1 S1 89.30(5) 7_556 3 ?
S2 Bi1 S1 90.30(5) . 3_545 ?
S4 Bi1 S1 89.30(5) 7_546 3_545 ?
S4 Bi1 S1 178.02(6) 7_556 3_545 ?
S1 Bi1 S1 88.949(17) 3 3_545 ?
S2 Bi1 S4 176.87(8) . . ?
S4 Bi1 S4 91.52(8) 7_546 . ?
S4 Bi1 S4 91.52(8) 7_556 . ?
S1 Bi1 S4 87.47(4) 3 . ?
S1 Bi1 S4 87.47(4) 3_545 . ?
S5 Bi2 S2 94.40(8) . 3_445 ?
S5 Bi2 S2 94.40(8) . 3_455 ?
S2 Bi2 S2 94.37(9) 3_445 3_455 ?
S5 Bi2 S4 92.84(8) . 7_556 ?
S2 Bi2 S4 171.95(9) 3_445 7_556 ?
S2 Bi2 S4 88.57(6) 3_455 7_556 ?
S5 Bi2 S4 92.84(8) . 7_546 ?
S2 Bi2 S4 88.57(6) 3_445 7_546 ?
S2 Bi2 S4 171.95(9) 3_455 7_546 ?
S4 Bi2 S4 87.55(8) 7_556 7_546 ?
S5 Bi2 S1 179.21(7) . . ?
S2 Bi2 S1 86.14(6) 3_445 . ?
S2 Bi2 S1 86.14(6) 3_455 . ?
S4 Bi2 S1 86.59(7) 7_556 . ?
S4 Bi2 S1 86.59(7) 7_546 . ?
S3 Bi3 S5 78.91(7) 5_655 3_545 ?
S3 Bi3 S5 78.91(7) 5_655 3 ?
S5 Bi3 S5 91.03(8) 3_545 3 ?
S3 Bi3 S3 80.78(7) 5_655 3 ?
S5 Bi3 S3 159.68(8) 3_545 3 ?
S5 Bi3 S3 85.75(6) 3 3 ?
S3 Bi3 S3 80.78(7) 5_655 3_545 ?
S5 Bi3 S3 85.75(6) 3_545 3_545 ?
S5 Bi3 S3 159.68(8) 3 3_545 ?
S3 Bi3 S3 90.34(8) 3 3_545 ?
S3 Bi3 Cu2 47.2(3) 5_655 3_545 ?
S5 Bi3 Cu2 51.32(14) 3_545 3_545 ?
S5 Bi3 Cu2 51.32(14) 3 3_545 ?
S3 Bi3 Cu2 113.2(2) 3 3_545 ?
S3 Bi3 Cu2 113.2(2) 3_545 3_545 ?
Cu4 Cu1 Cu3 33.1(13) . 5 ?
Cu4 Cu1 Cu3 33.1(13) . . ?
Cu3 Cu1 Cu3 66(3) 5 . ?
Cu4 Cu1 Cu2 147.9(7) . . ?
Cu3 Cu1 Cu2 125.5(13) 5 . ?
Cu3 Cu1 Cu2 146.9(18) . . ?
Cu4 Cu1 Cu2 147.9(7) . 5_565 ?
Cu3 Cu1 Cu2 146.9(18) 5 5_565 ?
Cu3 Cu1 Cu2 125.5(13) . 5_565 ?
Cu2 Cu1 Cu2 64.3(13) . 5_565 ?
Cu4 Cu1 Cu1 0.0 . 5 ?
Cu3 Cu1 Cu1 33.1(13) 5 5 ?
Cu3 Cu1 Cu1 33.1(13) . 5 ?
Cu2 Cu1 Cu1 147.9(7) . 5 ?
Cu2 Cu1 Cu1 147.9(7) 5_565 5 ?
Cu4 Cu1 S5 69.98(17) . . ?
Cu3 Cu1 S5 66.8(17) 5 . ?
Cu3 Cu1 S5 79.7(15) . . ?
Cu2 Cu1 S5 78.8(6) . . ?
Cu2 Cu1 S5 140.8(7) 5_565 . ?
Cu1 Cu1 S5 69.98(17) 5 . ?
Cu4 Cu1 S5 69.98(17) . 5 ?
Cu3 Cu1 S5 79.7(15) 5 5 ?
Cu3 Cu1 S5 66.8(17) . 5 ?
Cu2 Cu1 S5 140.8(7) . 5 ?
Cu2 Cu1 S5 78.8(6) 5_565 5 ?
Cu1 Cu1 S5 69.98(17) 5 5 ?
S5 Cu1 S5 140.0(3) . 5 ?
Cu4 Cu1 S3 120.05(16) . 7 ?
Cu3 Cu1 S3 149.2(17) 5 7 ?
Cu3 Cu1 S3 88.9(14) . 7 ?
Cu2 Cu1 S3 67.3(7) . 7 ?
Cu2 Cu1 S3 62.5(7) 5_565 7 ?
Cu1 Cu1 S3 120.05(16) 5 7 ?
S5 Cu1 S3 92.11(9) . 7 ?
S5 Cu1 S3 107.81(10) 5 7 ?
Cu4 Cu1 S3 120.05(16) . 3_455 ?
Cu3 Cu1 S3 88.9(14) 5 3_455 ?
Cu3 Cu1 S3 149.2(17) . 3_455 ?
Cu2 Cu1 S3 62.5(7) . 3_455 ?
Cu2 Cu1 S3 67.3(7) 5_565 3_455 ?
Cu1 Cu1 S3 120.05(16) 5 3_455 ?
S5 Cu1 S3 107.81(10) . 3_455 ?
S5 Cu1 S3 92.11(9) 5 3_455 ?
S3 Cu1 S3 119.9(3) 7 3_455 ?
Cu4 Cu1 Cu1 180.0 . 5_565 ?
Cu3 Cu1 Cu1 146.9(13) 5 5_565 ?
Cu3 Cu1 Cu1 146.9(13) . 5_565 ?
Cu2 Cu1 Cu1 32.1(7) . 5_565 ?
Cu2 Cu1 Cu1 32.1(7) 5_565 5_565 ?
Cu1 Cu1 Cu1 180.0 5 5_565 ?
S5 Cu1 Cu1 110.02(17) . 5_565 ?
S5 Cu1 Cu1 110.02(17) 5 5_565 ?
S3 Cu1 Cu1 59.95(16) 7 5_565 ?
S3 Cu1 Cu1 59.95(16) 3_455 5_565 ?
Cu4 Cu1 Cu2 14.9(3) . 5 ?
Cu3 Cu1 Cu2 41.6(12) 5 5 ?
Cu3 Cu1 Cu2 29.3(16) . 5 ?
Cu2 Cu1 Cu2 162.8(4) . 5 ?
Cu2 Cu1 Cu2 132.9(10) 5_565 5 ?
Cu1 Cu1 Cu2 14.9(3) 5 5 ?
S5 Cu1 Cu2 84.5(4) . 5 ?
S5 Cu1 Cu2 55.6(4) 5 5 ?
S3 Cu1 Cu2 117.7(3) 7 5 ?
S3 Cu1 Cu2 120.1(3) 3_455 5 ?
Cu1 Cu1 Cu2 165.1(3) 5_565 5 ?
Cu1 Cu2 Cu1 115.7(13) . 5_565 ?
Cu1 Cu2 Cu2 57.9(7) . 5_565 ?
Cu1 Cu2 Cu2 57.9(7) 5_565 5_565 ?
Cu1 Cu2 Cu3 21.8(6) . 5 ?
Cu1 Cu2 Cu3 132.1(13) 5_565 5 ?
Cu2 Cu2 Cu3 76.0(8) 5_565 5 ?
Cu1 Cu2 Cu3 132.1(13) . 5_565 ?
Cu1 Cu2 Cu3 21.8(6) 5_565 5_565 ?
Cu2 Cu2 Cu3 76.0(8) 5_565 5_565 ?
Cu3 Cu2 Cu3 141.5(17) 5 5_565 ?
Cu1 Cu2 S3 81.7(7) . 3_455 ?
Cu1 Cu2 S3 81.7(7) 5_565 3_455 ?
Cu2 Cu2 S3 74.2(12) 5_565 3_455 ?
Cu3 Cu2 S3 73.7(9) 5 3_455 ?
Cu3 Cu2 S3 73.7(9) 5_565 3_455 ?
Cu1 Cu2 Cu4 11.6(2) . . ?
Cu1 Cu2 Cu4 127.3(11) 5_565 . ?
Cu2 Cu2 Cu4 69.5(5) 5_565 . ?
Cu3 Cu2 Cu4 14.2(7) 5 . ?
Cu3 Cu2 Cu4 143.1(11) 5_565 . ?
S3 Cu2 Cu4 84.5(5) 3_455 . ?
Cu1 Cu2 Cu4 127.3(11) . 1_565 ?
Cu1 Cu2 Cu4 11.6(2) 5_565 1_565 ?
Cu2 Cu2 Cu4 69.5(5) 5_565 1_565 ?
Cu3 Cu2 Cu4 143.1(11) 5 1_565 ?
Cu3 Cu2 Cu4 14.2(7) 5_565 1_565 ?
S3 Cu2 Cu4 84.5(5) 3_455 1_565 ?
Cu4 Cu2 Cu4 139.0(9) . 1_565 ?
Cu1 Cu2 S3 77.5(7) . 7 ?
Cu1 Cu2 S3 77.5(7) 5_565 7 ?
Cu2 Cu2 S3 65.9(11) 5_565 7 ?
Cu3 Cu2 S3 96.0(8) 5 7 ?
Cu3 Cu2 S3 96.0(8) 5_565 7 ?
S3 Cu2 S3 140.1(9) 3_455 7 ?
Cu4 Cu2 S3 81.8(5) . 7 ?
Cu4 Cu2 S3 81.8(5) 1_565 7 ?
Cu1 Cu2 Cu3 120.9(11) . 1_565 ?
Cu1 Cu2 Cu3 13.4(8) 5_565 1_565 ?
Cu2 Cu2 Cu3 64.5(7) 5_565 1_565 ?
Cu3 Cu2 Cu3 140.4(9) 5 1_565 ?
Cu3 Cu2 Cu3 27.5(13) 5_565 1_565 ?
S3 Cu2 Cu3 94.7(9) 3_455 1_565 ?
Cu4 Cu2 Cu3 132.2(10) . 1_565 ?
Cu4 Cu2 Cu3 13.2(6) 1_565 1_565 ?
S3 Cu2 Cu3 68.6(7) 7 1_565 ?
Cu1 Cu2 Cu3 13.4(8) . . ?
Cu1 Cu2 Cu3 120.9(11) 5_565 . ?
Cu2 Cu2 Cu3 64.5(7) 5_565 . ?
Cu3 Cu2 Cu3 27.5(13) 5 . ?
Cu3 Cu2 Cu3 140.4(9) 5_565 . ?
S3 Cu2 Cu3 94.7(9) 3_455 . ?
Cu4 Cu2 Cu3 13.2(6) . . ?
Cu4 Cu2 Cu3 132.2(10) 1_565 . ?
S3 Cu2 Cu3 68.6(7) 7 . ?
Cu3 Cu2 Cu3 122.8(12) 1_565 . ?
Cu1 Cu2 S5 67.8(4) . . ?
Cu1 Cu2 S5 167.1(10) 5_565 . ?
Cu2 Cu2 S5 124.2(5) 5_565 . ?
Cu3 Cu2 S5 55.3(7) 5 . ?
Cu3 Cu2 S5 159.8(10) 5_565 . ?
S3 Cu2 S5 111.2(4) 3_455 . ?
Cu4 Cu2 S5 56.56(14) . . ?
Cu4 Cu2 S5 160.8(8) 1_565 . ?
S3 Cu2 S5 91.7(4) 7 . ?
Cu3 Cu2 S5 153.9(11) 1_565 . ?
Cu3 Cu2 S5 59.7(6) . . ?
Cu4 Cu3 Cu1 56.9(13) . 5 ?
Cu4 Cu3 Cu1 56.9(13) . . ?
Cu1 Cu3 Cu1 114(3) 5 . ?
Cu4 Cu3 Cu3 0(2) . 5 ?
Cu1 Cu3 Cu3 56.9(13) 5 5 ?
Cu1 Cu3 Cu3 56.9(13) . 5 ?
Cu4 Cu3 Cu2 84.7(14) . 5 ?
Cu1 Cu3 Cu2 32.7(8) 5 5 ?
Cu1 Cu3 Cu2 138(2) . 5 ?
Cu3 Cu3 Cu2 84.7(14) 5 5 ?
Cu4 Cu3 Cu2 84.7(14) . 5_565 ?
Cu1 Cu3 Cu2 138(2) 5 5_565 ?
Cu1 Cu3 Cu2 32.7(8) . 5_565 ?
Cu3 Cu3 Cu2 84.7(14) 5 5_565 ?
Cu2 Cu3 Cu2 141.5(17) 5 5_565 ?
Cu4 Cu3 S5 88(3) . 5 ?
Cu1 Cu3 S5 89.1(18) 5 5 ?
Cu1 Cu3 S5 89.1(18) . 5 ?
Cu3 Cu3 S5 88(3) 5 5 ?
Cu2 Cu3 S5 71.4(9) 5 5 ?
Cu2 Cu3 S5 71.4(9) 5_565 5 ?
Cu4 Cu3 Cu2 67.8(10) . . ?
Cu1 Cu3 Cu2 122.0(17) 5 . ?
Cu1 Cu3 Cu2 19.7(11) . . ?
Cu3 Cu3 Cu2 67.8(9) 5 . ?
Cu2 Cu3 Cu2 152.5(13) 5 . ?
Cu2 Cu3 Cu2 39.6(9) 5_565 . ?
S5 Cu3 Cu2 106.5(9) 5 . ?
Cu4 Cu3 Cu2 67.8(10) . 1_545 ?
Cu1 Cu3 Cu2 19.7(11) 5 1_545 ?
Cu1 Cu3 Cu2 122.0(17) . 1_545 ?
Cu3 Cu3 Cu2 67.8(9) 5 1_545 ?
Cu2 Cu3 Cu2 39.6(9) 5 1_545 ?
Cu2 Cu3 Cu2 152.5(13) 5_565 1_545 ?
S5 Cu3 Cu2 106.5(9) 5 1_545 ?
Cu2 Cu3 Cu2 122.8(12) . 1_545 ?
Cu4 Cu3 S5 65(3) . . ?
Cu1 Cu3 S5 76.9(14) 5 . ?
Cu1 Cu3 S5 76.9(14) . . ?
Cu3 Cu3 S5 65(3) 5 . ?
Cu2 Cu3 S5 104.4(8) 5 . ?
Cu2 Cu3 S5 104.4(8) 5_565 . ?
S5 Cu3 S5 153.8(13) 5 . ?
Cu2 Cu3 S5 64.9(7) . . ?
Cu2 Cu3 S5 64.9(7) 1_545 . ?
Cu4 Cu3 S3 122.9(11) . 7 ?
Cu1 Cu3 S3 163(2) 5 7 ?
Cu1 Cu3 S3 68.8(10) . 7 ?
Cu3 Cu3 S3 122.9(11) 5 7 ?
Cu2 Cu3 S3 152.3(12) 5 7 ?
Cu2 Cu3 S3 53.4(5) 5_565 7 ?
S5 Cu3 S3 108.2(6) 5 7 ?
Cu2 Cu3 S3 55.1(5) . 7 ?
Cu2 Cu3 S3 143.8(14) 1_545 7 ?
S5 Cu3 S3 87.5(8) . 7 ?
Cu4 Cu3 S3 122.9(11) . 7_545 ?
Cu1 Cu3 S3 68.8(10) 5 7_545 ?
Cu1 Cu3 S3 163(2) . 7_545 ?
Cu3 Cu3 S3 122.9(11) 5 7_545 ?
Cu2 Cu3 S3 53.4(5) 5 7_545 ?
Cu2 Cu3 S3 152.3(12) 5_565 7_545 ?
S5 Cu3 S3 108.2(6) 5 7_545 ?
Cu2 Cu3 S3 143.8(14) . 7_545 ?
Cu2 Cu3 S3 55.1(5) 1_545 7_545 ?
S5 Cu3 S3 87.5(8) . 7_545 ?
S3 Cu3 S3 103.4(10) 7 7_545 ?
Cu3 Cu4 Cu3 180(5) 5 . ?
Cu3 Cu4 Cu1 90.000(1) 5 5 ?
Cu3 Cu4 Cu1 90.000(1) . 5 ?
Cu3 Cu4 Cu1 90.000(1) 5 . ?
Cu3 Cu4 Cu1 90.000(1) . . ?
Cu1 Cu4 Cu1 180.0 5 . ?
Cu3 Cu4 Cu2 81.1(10) 5 . ?
Cu3 Cu4 Cu2 98.9(10) . . ?
Cu1 Cu4 Cu2 159.5(5) 5 . ?
Cu1 Cu4 Cu2 20.5(5) . . ?
Cu3 Cu4 Cu2 98.9(10) 5 5 ?
Cu3 Cu4 Cu2 81.1(10) . 5 ?
Cu1 Cu4 Cu2 20.5(5) 5 5 ?
Cu1 Cu4 Cu2 159.5(5) . 5 ?
Cu2 Cu4 Cu2 180.0(9) . 5 ?
Cu3 Cu4 Cu2 98.9(10) 5 5_565 ?
Cu3 Cu4 Cu2 81.1(10) . 5_565 ?
Cu1 Cu4 Cu2 159.5(5) 5 5_565 ?
Cu1 Cu4 Cu2 20.5(5) . 5_565 ?
Cu2 Cu4 Cu2 41.0(9) . 5_565 ?
Cu2 Cu4 Cu2 139.0(9) 5 5_565 ?
Cu3 Cu4 Cu2 81.1(10) 5 1_545 ?
Cu3 Cu4 Cu2 98.9(10) . 1_545 ?
Cu1 Cu4 Cu2 20.5(5) 5 1_545 ?
Cu1 Cu4 Cu2 159.5(5) . 1_545 ?
Cu2 Cu4 Cu2 139.0(9) . 1_545 ?
Cu2 Cu4 Cu2 41.0(9) 5 1_545 ?
Cu2 Cu4 Cu2 180.0(9) 5_565 1_545 ?
Cu3 Cu4 S5 78(3) 5 . ?
Cu3 Cu4 S5 102(3) . . ?
Cu1 Cu4 S5 90.0 5 . ?
Cu1 Cu4 S5 90.0 . . ?
Cu2 Cu4 S5 70.1(5) . . ?
Cu2 Cu4 S5 109.9(5) 5 . ?
Cu2 Cu4 S5 109.9(5) 5_565 . ?
Cu2 Cu4 S5 70.1(5) 1_545 . ?
Cu3 Cu4 S5 102(3) 5 5 ?
Cu3 Cu4 S5 78(3) . 5 ?
Cu1 Cu4 S5 90.0 5 5 ?
Cu1 Cu4 S5 90.0 . 5 ?
Cu2 Cu4 S5 109.9(5) . 5 ?
Cu2 Cu4 S5 70.1(5) 5 5 ?
Cu2 Cu4 S5 70.1(5) 5_565 5 ?
Cu2 Cu4 S5 109.9(5) 1_545 5 ?
S5 Cu4 S5 180.0 . 5 ?
Bi1 S1 Bi1 180.0 7_556 3_445 ?
Bi1 S1 Bi1 88.948(17) 7_556 7_546 ?
Bi1 S1 Bi1 91.052(17) 3_445 7_546 ?
Bi1 S1 Bi1 91.052(17) 7_556 3_455 ?
Bi1 S1 Bi1 88.948(17) 3_445 3_455 ?
Bi1 S1 Bi1 180.00(2) 7_546 3_455 ?
Bi1 S1 Bi2 86.778(13) 7_556 5_556 ?
Bi1 S1 Bi2 93.222(13) 3_445 5_556 ?
Bi1 S1 Bi2 86.778(13) 7_546 5_556 ?
Bi1 S1 Bi2 93.222(13) 3_455 5_556 ?
Bi1 S1 Bi2 93.222(13) 7_556 . ?
Bi1 S1 Bi2 86.778(13) 3_445 . ?
Bi1 S1 Bi2 93.222(13) 7_546 . ?
Bi1 S1 Bi2 86.778(13) 3_455 . ?
Bi2 S1 Bi2 180.0 5_556 . ?
Bi1 S2 Bi2 96.62(8) . 3 ?
Bi1 S2 Bi2 96.62(8) . 3_545 ?
Bi2 S2 Bi2 94.37(9) 3 3_545 ?
Cu2 S3 Cu2 39.9(9) 3_545 7 ?
Cu2 S3 Cu1 35.8(3) 3_545 7 ?
Cu2 S3 Cu1 35.3(3) 7 7 ?
Cu2 S3 Cu1 35.8(3) 3_545 3_545 ?
Cu2 S3 Cu1 35.3(3) 7 3_545 ?
Cu1 S3 Cu1 60.1(3) 7 3_545 ?
Cu2 S3 Cu3 52.9(6) 3_545 7 ?
Cu2 S3 Cu3 56.3(5) 7 7 ?
Cu1 S3 Cu3 22.3(5) 7 7 ?
Cu1 S3 Cu3 82.0(6) 3_545 7 ?
Cu2 S3 Cu3 52.9(6) 3_545 7_545 ?
Cu2 S3 Cu3 56.3(5) 7 7_545 ?
Cu1 S3 Cu3 82.0(6) 7 7_545 ?
Cu1 S3 Cu3 22.3(5) 3_545 7_545 ?
Cu3 S3 Cu3 103.4(10) 7 7_545 ?
Cu2 S3 Bi3 115.9(5) 3_545 5_655 ?
Cu2 S3 Bi3 76.0(5) 7 5_655 ?
Cu1 S3 Bi3 94.68(8) 7 5_655 ?
Cu1 S3 Bi3 94.68(8) 3_545 5_655 ?
Cu3 S3 Bi3 97.7(6) 7 5_655 ?
Cu3 S3 Bi3 97.7(6) 7_545 5_655 ?
Cu2 S3 Bi3 123.2(3) 3_545 3_445 ?
Cu2 S3 Bi3 134.83(4) 7 3_445 ?
Cu1 S3 Bi3 159.02(16) 7 3_445 ?
Cu1 S3 Bi3 102.92(15) 3_545 3_445 ?
Cu3 S3 Bi3 161.9(5) 7 3_445 ?
Cu3 S3 Bi3 80.6(5) 7_545 3_445 ?
Bi3 S3 Bi3 99.22(7) 5_655 3_445 ?
Cu2 S3 Bi3 123.2(3) 3_545 3_455 ?
Cu2 S3 Bi3 134.83(4) 7 3_455 ?
Cu1 S3 Bi3 102.92(16) 7 3_455 ?
Cu1 S3 Bi3 159.02(16) 3_545 3_455 ?
Cu3 S3 Bi3 80.6(5) 7 3_455 ?
Cu3 S3 Bi3 161.9(5) 7_545 3_455 ?
Bi3 S3 Bi3 99.22(7) 5_655 3_455 ?
Bi3 S3 Bi3 90.34(8) 3_445 3_455 ?
Bi1 S4 Bi1 92.43(9) 7_546 7_556 ?
Bi1 S4 Bi2 177.32(10) 7_546 7_556 ?
Bi1 S4 Bi2 90.000(15) 7_556 7_556 ?
Bi1 S4 Bi2 90.000(15) 7_546 7_546 ?
Bi1 S4 Bi2 177.32(10) 7_556 7_546 ?
Bi2 S4 Bi2 87.55(8) 7_556 7_546 ?
Bi1 S4 Bi1 88.48(8) 7_546 . ?
Bi1 S4 Bi1 88.48(8) 7_556 . ?
Bi2 S4 Bi1 92.72(8) 7_556 . ?
Bi2 S4 Bi1 92.72(8) 7_546 . ?
Cu3 S5 Cu4 13.7(7) 5 . ?
Cu3 S5 Cu1 24.1(4) 5 5 ?
Cu4 S5 Cu1 20.02(17) . 5 ?
Cu3 S5 Cu1 24.1(4) 5 . ?
Cu4 S5 Cu1 20.02(17) . . ?
Cu1 S5 Cu1 40.0(3) 5 . ?
Cu3 S5 Cu3 26.2(13) 5 . ?
Cu4 S5 Cu3 12.5(7) . . ?
Cu1 S5 Cu3 23.4(4) 5 . ?
Cu1 S5 Cu3 23.4(4) . . ?
Cu3 S5 Cu2 53.3(3) 5 1_545 ?
Cu4 S5 Cu2 53.3(3) . 1_545 ?
Cu1 S5 Cu2 33.4(4) 5 1_545 ?
Cu1 S5 Cu2 73.2(4) . 1_545 ?
Cu3 S5 Cu2 55.4(4) . 1_545 ?
Cu3 S5 Cu2 53.3(3) 5 . ?
Cu4 S5 Cu2 53.3(3) . . ?
Cu1 S5 Cu2 73.2(4) 5 . ?
Cu1 S5 Cu2 33.4(4) . . ?
Cu3 S5 Cu2 55.4(4) . . ?
Cu2 S5 Cu2 105.9(7) 1_545 . ?
Cu3 S5 Bi2 116.2(7) 5 . ?
Cu4 S5 Bi2 129.91(12) . . ?
Cu1 S5 Bi2 127.07(12) 5 . ?
Cu1 S5 Bi2 127.07(12) . . ?
Cu3 S5 Bi2 142.4(7) . . ?
Cu2 S5 Bi2 109.1(4) 1_545 . ?
Cu2 S5 Bi2 109.1(4) . . ?
Cu3 S5 Bi3 112.9(4) 5 3_455 ?
Cu4 S5 Bi3 103.90(8) . 3_455 ?
Cu1 S5 Bi3 118.03(15) 5 3_455 ?
Cu1 S5 Bi3 88.94(14) . 3_455 ?
Cu3 S5 Bi3 95.3(5) . 3_455 ?
Cu2 S5 Bi3 139.6(4) 1_545 3_455 ?
Cu2 S5 Bi3 67.8(3) . 3_455 ?
Bi2 S5 Bi3 110.53(8) . 3_455 ?
Cu3 S5 Bi3 112.9(4) 5 3_445 ?
Cu4 S5 Bi3 103.90(8) . 3_445 ?
Cu1 S5 Bi3 88.94(14) 5 3_445 ?
Cu1 S5 Bi3 118.03(15) . 3_445 ?
Cu3 S5 Bi3 95.3(5) . 3_445 ?
Cu2 S5 Bi3 67.8(3) 1_545 3_445 ?
Cu2 S5 Bi3 139.6(4) . 3_445 ?
Bi2 S5 Bi3 110.53(8) . 3_445 ?
Bi3 S5 Bi3 91.03(8) 3_455 3_445 ?

_refine_diff_density_max         1.831
_refine_diff_density_min         -2.272
_refine_diff_density_rms         0.412

