# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_CF215A_K3_50
_database_code_depnum_ccdc_archive 'CCDC 2088551'
loop_
_audit_author_name
_audit_author_address
'Prof. Dr. Oliver Oeckler'
;University Leipzig
Germany
;
_audit_update_record             
;
2021-06-07 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_CF215A_K3_50        
;
PROBLEM: Check Calcd Resid. Dens.  0.76A   From Se2             3.42 eA-3
RESPONSE: author's comment: Attempts to include this peak in the refinement by means of a split position led to a very short, insignificant distance between the split atoms.
;
_vrf_PLAT077_CF215A_K3_50        
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: author's comment: The structure is highly disordered. Most of the cation positions are mixed occupied and/or contain cation vacancies.
;
_vrf_PLAT242_CF215A_K3_50        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Se1 Check
RESPONSE: author's comment: This is a consequence of the cation disorder that also influences the a.d.p.?s of anions, whose split positions cannot be resolved.
;
_vrf_PLAT911_CF215A_K3_50        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: author's comment: These are a few reflections shaded by the beamstop.
;
_vrf_PLAT971_CF215A_K3_50_2      
;
PROBLEM: Check Calcd Resid. Dens.  1.49A   From Se4             1.83 eA-3
RESPONSE: author's comment: Residual electron densities of less than 1.9 e/\%A3 next to sites occupied by heavy elements like Bi are not unusual in disordered compounds as displacement ellipsoids cannot perfectly model the disorder. Such (and even much higher) residual densities have typically been reported for related compounds.
;
_vrf_PLAT972_CF215A_K3_50        
;
PROBLEM: Check Calcd Resid. Dens.  1.91A   From Se4            -1.92 eA-3
RESPONSE: author's comment: Residual electron densities of less than 1.9 e/\%A3 next to sites occupied by heavy elements like Bi are not unusual in disordered compounds as displacement ellipsoids cannot perfectly model the disorder. Such (and even much higher) residual densities have typically been reported for related compounds.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag0.80 Bi10.80 Cu2.80 Se18'
_chemical_formula_weight         3942.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3240 0.8257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se 0.2367 1.4831 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -1.6473 0.7167 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -1.3494 7.2566 '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                   13.6967(10)
_cell_length_b                   4.1815(3)
_cell_length_c                   15.2646(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.501(6)
_cell_angle_gamma                90
_cell_volume                     862.25(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    323(2)
_cell_measurement_reflns_used    12519
_cell_measurement_theta_min      2.12
_cell_measurement_theta_max      29.815

_exptl_crystal_description       'irregular polyhedron'
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.592
_exptl_crystal_F_000             1627
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    41.236
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0282
_exptl_absorpt_correction_T_max  0.0959
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      323(2)
_diffrn_radiation_wavelength     0.56083
_diffrn_radiation_type           AgK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4931
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.379
_diffrn_reflns_theta_max         20.503
_diffrn_reflns_theta_full        19.664
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1004
_reflns_number_gt                883
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0447P)²+4.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00111(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1004
_refine_ls_number_parameters     75
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.218
_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 0.45131(4) 0.000000 0.18981(4) 0.0232(2) Uani 0.9428(19) 2 d S T P . .
Cu1 Cu 0.502(5) 0.000000 0.236(5) 0.076(16) Uiso 0.057(2) 2 d S . P . .
Bi2 Bi 0.15172(4) 0.000000 0.06253(4) 0.0249(3) Uani 0.7572(19) 2 d S T P . .
Ag2 Ag 0.15172(4) 0.000000 0.06253(4) 0.0249(3) Uani 0.200(0) 2 d S T P . .
Bi3 Bi 0.24402(5) 0.000000 0.62223(4) 0.0350(2) Uani 1 2 d S T P . .
Se1 Se 0.40253(10) 0.000000 0.36039(9) 0.0216(3) Uani 1 2 d S T P . .
Se2 Se 0.79396(10) 0.000000 0.12470(12) 0.0289(4) Uani 1 2 d S T P . .
Se3 Se 0.13829(10) 0.000000 0.45507(9) 0.0192(3) Uani 1 2 d S T P . .
Se4 Se 0.09505(10) 0.000000 0.22972(10) 0.0237(3) Uani 1 2 d S T P . .
Se5 Se 0.000000 0.500000 0.000000 0.0168(4) Uani 1 4 d S T P . .
Cu3 Cu 0.0231(19) 0.000000 0.560(2) 0.046(9) Uani 0.081(6) 2 d S T P . .
Cu4 Cu 0.4646(12) 0.000000 0.5227(10) 0.069(4) Uani 0.239(7) 2 d S T P . .
Cu5 Cu 0.000000 0.328(3) 0.500000 0.054(3) Uani 0.323(7) 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 Cu1 0.90(8) . ?
Bi1 Se1 2.7930(14) . ?
Bi1 Se4 2.8675(10) 3 ?
Bi1 Se4 2.8675(10) 3_545 ?
Bi1 Se2 3.0490(11) 3_445 ?
Bi1 Se2 3.0490(11) 3_455 ?
Bi1 Se5 3.0785(6) 3_545 ?
Cu1 Se4 2.45(3) 3 ?
Cu1 Se4 2.45(3) 3_545 ?
Cu1 Se1 2.52(6) . ?
Bi2 Se4 2.7875(16) . ?
Bi2 Se2 2.9081(11) 3_455 ?
Bi2 Se2 2.9081(11) 3_445 ?
Bi2 Se5 2.9909(5) 1_545 ?
Bi2 Se5 2.9909(5) . ?
Bi2 Se2 3.0697(18) 5_655 ?
Bi3 Se3 2.7181(15) . ?
Bi3 Se1 2.9404(10) 7_546 ?
Bi3 Se1 2.9404(10) 7_556 ?
Bi3 Se3 2.9983(10) 7_556 ?
Bi3 Se3 2.9983(10) 7_546 ?
Bi3 Cu3 3.02(3) . ?
Se1 Cu4 2.329(14) 5_656 ?
Se1 Cu5 2.430(4) 7_556 ?
Se1 Cu5 2.430(4) 3_545 ?
Se1 Cu4 2.484(14) . ?
Se1 Cu3 2.545(17) 7_556 ?
Se1 Cu3 2.545(17) 7_546 ?
Se3 Cu3 2.18(3) 5_556 ?
Se3 Cu3 2.43(3) . ?
Se3 Cu5 2.523(8) . ?
Se3 Cu5 2.523(8) 5_556 ?
Se3 Cu4 2.575(10) 7_546 ?
Se3 Cu4 2.575(10) 7_556 ?
Cu3 Cu5 1.65(2) . ?
Cu3 Cu5 1.65(2) 5_556 ?
Cu3 Cu3 1.84(6) 5_556 ?
Cu3 Cu4 2.277(12) 3_445 ?
Cu3 Cu4 2.277(12) 3_455 ?
Cu3 Cu4 2.463(17) 7_546 ?
Cu3 Cu4 2.463(17) 7_556 ?
Cu3 Cu5 2.957(17) 1_545 ?
Cu4 Cu5 0.965(11) 7_556 ?
Cu4 Cu5 0.965(11) 3_545 ?
Cu4 Cu4 1.28(4) 5_656 ?
Cu5 Cu5 1.44(3) 5_566 ?
Cu5 Cu5 2.74(3) 5_556 ?

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
Cu1 Bi1 Se1 64(4) . . ?
Cu1 Bi1 Se4 54.4(17) . 3 ?
Se1 Bi1 Se4 93.64(4) . 3 ?
Cu1 Bi1 Se4 54.4(17) . 3_545 ?
Se1 Bi1 Se4 93.64(4) . 3_545 ?
Se4 Bi1 Se4 93.63(4) 3 3_545 ?
Cu1 Bi1 Se2 131.9(15) . 3_445 ?
Se1 Bi1 Se2 92.23(4) . 3_445 ?
Se4 Bi1 Se2 173.12(5) 3 3_445 ?
Se4 Bi1 Se2 89.59(3) 3_545 3_445 ?
Cu1 Bi1 Se2 131.9(15) . 3_455 ?
Se1 Bi1 Se2 92.23(4) . 3_455 ?
Se4 Bi1 Se2 89.59(3) 3 3_455 ?
Se4 Bi1 Se2 173.12(5) 3_545 3_455 ?
Se2 Bi1 Se2 86.58(4) 3_445 3_455 ?
Cu1 Bi1 Se5 118(4) . 3_545 ?
Se1 Bi1 Se5 178.69(4) . 3_545 ?
Se4 Bi1 Se5 87.26(3) 3 3_545 ?
Se4 Bi1 Se5 87.26(3) 3_545 3_545 ?
Se2 Bi1 Se5 86.82(3) 3_445 3_545 ?
Se2 Bi1 Se5 86.82(3) 3_455 3_545 ?
Bi1 Cu1 Se4 108(3) . 3 ?
Bi1 Cu1 Se4 108(3) . 3_545 ?
Se4 Cu1 Se4 117(3) 3 3_545 ?
Bi1 Cu1 Se1 98(4) . . ?
Se4 Cu1 Se1 112.0(18) 3 . ?
Se4 Cu1 Se1 112.0(18) 3_545 . ?
Se4 Bi2 Se2 88.51(4) . 3_455 ?
Se4 Bi2 Se2 88.51(4) . 3_445 ?
Se2 Bi2 Se2 91.93(4) 3_455 3_445 ?
Se4 Bi2 Se5 90.48(2) . 1_545 ?
Se2 Bi2 Se5 178.08(3) 3_455 1_545 ?
Se2 Bi2 Se5 89.67(2) 3_445 1_545 ?
Se4 Bi2 Se5 90.48(2) . . ?
Se2 Bi2 Se5 89.67(2) 3_455 . ?
Se2 Bi2 Se5 178.08(3) 3_445 . ?
Se5 Bi2 Se5 88.698(17) 1_545 . ?
Se4 Bi2 Se2 177.89(4) . 5_655 ?
Se2 Bi2 Se2 92.95(4) 3_455 5_655 ?
Se2 Bi2 Se2 92.95(4) 3_445 5_655 ?
Se5 Bi2 Se2 88.01(2) 1_545 5_655 ?
Se5 Bi2 Se2 88.01(2) . 5_655 ?
Se3 Bi3 Se1 79.57(4) . 7_546 ?
Se3 Bi3 Se1 79.57(4) . 7_556 ?
Se1 Bi3 Se1 90.64(4) 7_546 7_556 ?
Se3 Bi3 Se3 82.43(4) . 7_556 ?
Se1 Bi3 Se3 161.93(5) 7_546 7_556 ?
Se1 Bi3 Se3 87.65(3) 7_556 7_556 ?
Se3 Bi3 Se3 82.43(4) . 7_546 ?
Se1 Bi3 Se3 87.65(3) 7_546 7_546 ?
Se1 Bi3 Se3 161.93(5) 7_556 7_546 ?
Se3 Bi3 Se3 88.42(4) 7_556 7_546 ?
Se3 Bi3 Cu3 49.7(5) . . ?
Se1 Bi3 Cu3 50.5(2) 7_546 . ?
Se1 Bi3 Cu3 50.5(2) 7_556 . ?
Se3 Bi3 Cu3 116.9(3) 7_556 . ?
Se3 Bi3 Cu3 116.9(3) 7_546 . ?
Cu4 Se1 Cu5 23.3(3) 5_656 7_556 ?
Cu4 Se1 Cu5 23.3(3) 5_656 3_545 ?
Cu5 Se1 Cu5 34.5(6) 7_556 3_545 ?
Cu4 Se1 Cu4 30.7(8) 5_656 . ?
Cu5 Se1 Cu4 22.6(2) 7_556 . ?
Cu5 Se1 Cu4 22.6(2) 3_545 . ?
Cu4 Se1 Cu1 97.2(19) 5_656 . ?
Cu5 Se1 Cu1 112.0(18) 7_556 . ?
Cu5 Se1 Cu1 112.0(18) 3_545 . ?
Cu4 Se1 Cu1 127.9(19) . . ?
Cu4 Se1 Cu3 55.5(5) 5_656 7_556 ?
Cu5 Se1 Cu3 38.7(6) 7_556 7_556 ?
Cu5 Se1 Cu3 72.9(7) 3_545 7_556 ?
Cu4 Se1 Cu3 58.6(6) . 7_556 ?
Cu1 Se1 Cu3 97.8(12) . 7_556 ?
Cu4 Se1 Cu3 55.5(5) 5_656 7_546 ?
Cu5 Se1 Cu3 72.9(7) 7_556 7_546 ?
Cu5 Se1 Cu3 38.7(6) 3_545 7_546 ?
Cu4 Se1 Cu3 58.6(6) . 7_546 ?
Cu1 Se1 Cu3 97.8(12) . 7_546 ?
Cu3 Se1 Cu3 110.5(11) 7_556 7_546 ?
Cu4 Se1 Bi1 115.9(4) 5_656 . ?
Cu5 Se1 Bi1 129.52(10) 7_556 . ?
Cu5 Se1 Bi1 129.52(9) 3_545 . ?
Cu4 Se1 Bi1 146.6(4) . . ?
Cu1 Se1 Bi1 18.7(19) . . ?
Cu3 Se1 Bi1 107.8(6) 7_556 . ?
Cu3 Se1 Bi1 107.8(6) 7_546 . ?
Cu4 Se1 Bi3 112.9(3) 5_656 7_546 ?
Cu5 Se1 Bi3 114.6(2) 7_556 7_546 ?
Cu5 Se1 Bi3 89.7(2) 3_545 7_546 ?
Cu4 Se1 Bi3 92.1(3) . 7_546 ?
Cu1 Se1 Bi3 122.1(10) . 7_546 ?
Cu3 Se1 Bi3 140.0(6) 7_556 7_546 ?
Cu3 Se1 Bi3 66.3(5) 7_546 7_546 ?
Bi1 Se1 Bi3 110.86(4) . 7_546 ?
Cu4 Se1 Bi3 112.9(3) 5_656 7_556 ?
Cu5 Se1 Bi3 89.7(2) 7_556 7_556 ?
Cu5 Se1 Bi3 114.6(2) 3_545 7_556 ?
Cu4 Se1 Bi3 92.1(3) . 7_556 ?
Cu1 Se1 Bi3 122.1(10) . 7_556 ?
Cu3 Se1 Bi3 66.3(5) 7_556 7_556 ?
Cu3 Se1 Bi3 140.0(6) 7_546 7_556 ?
Bi1 Se1 Bi3 110.86(4) . 7_556 ?
Bi3 Se1 Bi3 90.64(4) 7_546 7_556 ?
Bi2 Se2 Bi2 91.93(4) 3_545 3 ?
Bi2 Se2 Bi1 177.15(4) 3_545 3 ?
Bi2 Se2 Bi1 90.733(13) 3 3 ?
Bi2 Se2 Bi1 90.733(13) 3_545 3_545 ?
Bi2 Se2 Bi1 177.15(4) 3 3_545 ?
Bi1 Se2 Bi1 86.58(4) 3 3_545 ?
Bi2 Se2 Bi2 87.05(4) 3_545 5_655 ?
Bi2 Se2 Bi2 87.05(4) 3 5_655 ?
Bi1 Se2 Bi2 92.09(4) 3 5_655 ?
Bi1 Se2 Bi2 92.09(4) 3_545 5_655 ?
Cu3 Se3 Cu3 46.6(14) 5_556 . ?
Cu3 Se3 Cu5 40.2(5) 5_556 . ?
Cu3 Se3 Cu5 38.9(4) . . ?
Cu3 Se3 Cu5 40.2(5) 5_556 5_556 ?
Cu3 Se3 Cu5 38.9(4) . 5_556 ?
Cu5 Se3 Cu5 65.8(5) . 5_556 ?
Cu3 Se3 Cu4 56.5(3) 5_556 7_546 ?
Cu3 Se3 Cu4 58.9(4) . 7_546 ?
Cu5 Se3 Cu4 87.3(5) . 7_546 ?
Cu5 Se3 Cu4 21.8(3) 5_556 7_546 ?
Cu3 Se3 Cu4 56.5(3) 5_556 7_556 ?
Cu3 Se3 Cu4 58.9(4) . 7_556 ?
Cu5 Se3 Cu4 21.8(3) . 7_556 ?
Cu5 Se3 Cu4 87.3(5) 5_556 7_556 ?
Cu4 Se3 Cu4 108.6(6) 7_546 7_556 ?
Cu3 Se3 Bi3 118.2(8) 5_556 . ?
Cu3 Se3 Bi3 71.6(7) . . ?
Cu5 Se3 Bi3 93.00(4) . . ?
Cu5 Se3 Bi3 93.00(4) 5_556 . ?
Cu4 Se3 Bi3 95.4(3) 7_546 . ?
Cu4 Se3 Bi3 95.4(3) 7_556 . ?
Cu3 Se3 Bi3 124.0(4) 5_556 7_556 ?
Cu3 Se3 Bi3 135.24(10) . 7_556 ?
Cu5 Se3 Bi3 101.8(3) . 7_556 ?
Cu5 Se3 Bi3 164.2(2) 5_556 7_556 ?
Cu4 Se3 Bi3 163.6(3) 7_546 7_556 ?
Cu4 Se3 Bi3 80.0(3) 7_556 7_556 ?
Bi3 Se3 Bi3 97.57(4) . 7_556 ?
Cu3 Se3 Bi3 124.0(4) 5_556 7_546 ?
Cu3 Se3 Bi3 135.24(10) . 7_546 ?
Cu5 Se3 Bi3 164.2(2) . 7_546 ?
Cu5 Se3 Bi3 101.8(3) 5_556 7_546 ?
Cu4 Se3 Bi3 80.0(3) 7_546 7_546 ?
Cu4 Se3 Bi3 163.6(3) 7_556 7_546 ?
Bi3 Se3 Bi3 97.57(4) . 7_546 ?
Bi3 Se3 Bi3 88.42(4) 7_556 7_546 ?
Cu1 Se4 Cu1 117(3) 3_445 3_455 ?
Cu1 Se4 Bi2 104.9(16) 3_445 . ?
Cu1 Se4 Bi2 104.9(16) 3_455 . ?
Cu1 Se4 Bi1 17.4(19) 3_445 3_445 ?
Cu1 Se4 Bi1 106.7(15) 3_455 3_445 ?
Bi2 Se4 Bi1 95.20(4) . 3_445 ?
Cu1 Se4 Bi1 106.7(15) 3_445 3_455 ?
Cu1 Se4 Bi1 17.4(19) 3_455 3_455 ?
Bi2 Se4 Bi1 95.20(4) . 3_455 ?
Bi1 Se4 Bi1 93.63(4) 3_445 3_455 ?
Bi2 Se5 Bi2 180.00(2) 5 1_565 ?
Bi2 Se5 Bi2 88.698(17) 5 5_565 ?
Bi2 Se5 Bi2 91.302(17) 1_565 5_565 ?
Bi2 Se5 Bi2 91.302(17) 5 . ?
Bi2 Se5 Bi2 88.698(17) 1_565 . ?
Bi2 Se5 Bi2 180.0 5_565 . ?
Bi2 Se5 Bi1 93.056(15) 5 3_455 ?
Bi2 Se5 Bi1 86.944(15) 1_565 3_455 ?
Bi2 Se5 Bi1 93.056(15) 5_565 3_455 ?
Bi2 Se5 Bi1 86.944(15) . 3_455 ?
Bi2 Se5 Bi1 86.944(15) 5 7 ?
Bi2 Se5 Bi1 93.056(15) 1_565 7 ?
Bi2 Se5 Bi1 86.944(15) 5_565 7 ?
Bi2 Se5 Bi1 93.056(15) . 7 ?
Bi1 Se5 Bi1 180.0 3_455 7 ?
Cu5 Cu3 Cu5 112.3(19) . 5_556 ?
Cu5 Cu3 Cu3 56.2(9) . 5_556 ?
Cu5 Cu3 Cu3 56.2(9) 5_556 5_556 ?
Cu5 Cu3 Se3 81.0(10) . 5_556 ?
Cu5 Cu3 Se3 81.0(10) 5_556 5_556 ?
Cu3 Cu3 Se3 73.7(16) 5_556 5_556 ?
Cu5 Cu3 Cu4 126.6(17) . 3_445 ?
Cu5 Cu3 Cu4 21.8(4) 5_556 3_445 ?
Cu3 Cu3 Cu4 72.6(9) 5_556 3_445 ?
Se3 Cu3 Cu4 70.5(7) 5_556 3_445 ?
Cu5 Cu3 Cu4 21.8(4) . 3_455 ?
Cu5 Cu3 Cu4 126.6(17) 5_556 3_455 ?
Cu3 Cu3 Cu4 72.6(9) 5_556 3_455 ?
Se3 Cu3 Cu4 70.5(7) 5_556 3_455 ?
Cu4 Cu3 Cu4 133.3(14) 3_445 3_455 ?
Cu5 Cu3 Se3 73.7(9) . . ?
Cu5 Cu3 Se3 73.7(9) 5_556 . ?
Cu3 Cu3 Se3 59.7(14) 5_556 . ?
Se3 Cu3 Se3 133.4(14) 5_556 . ?
Cu4 Cu3 Se3 94.3(9) 3_445 . ?
Cu4 Cu3 Se3 94.3(9) 3_455 . ?
Cu5 Cu3 Cu4 116.3(15) . 7_546 ?
Cu5 Cu3 Cu4 14.8(4) 5_556 7_546 ?
Cu3 Cu3 Cu4 61.9(8) 5_556 7_546 ?
Se3 Cu3 Cu4 95.7(9) 5_556 7_546 ?
Cu4 Cu3 Cu4 31.1(9) 3_445 7_546 ?
Cu4 Cu3 Cu4 134.6(14) 3_455 7_546 ?
Se3 Cu3 Cu4 63.5(7) . 7_546 ?
Cu5 Cu3 Cu4 14.8(4) . 7_556 ?
Cu5 Cu3 Cu4 116.3(15) 5_556 7_556 ?
Cu3 Cu3 Cu4 61.9(8) 5_556 7_556 ?
Se3 Cu3 Cu4 95.7(9) 5_556 7_556 ?
Cu4 Cu3 Cu4 134.6(14) 3_445 7_556 ?
Cu4 Cu3 Cu4 31.1(9) 3_455 7_556 ?
Se3 Cu3 Cu4 63.5(7) . 7_556 ?
Cu4 Cu3 Cu4 116.2(13) 7_546 7_556 ?
Cu5 Cu3 Se1 66.9(4) . 7_556 ?
Cu5 Cu3 Se1 166.5(14) 5_556 7_556 ?
Cu3 Cu3 Se1 121.4(7) 5_556 7_556 ?
Se3 Cu3 Se1 111.7(7) 5_556 7_556 ?
Cu4 Cu3 Se1 166.0(14) 3_445 7_556 ?
Cu4 Cu3 Se1 57.4(3) 3_455 7_556 ?
Se3 Cu3 Se1 93.6(7) . 7_556 ?
Cu4 Cu3 Se1 152.4(12) 7_546 7_556 ?
Cu4 Cu3 Se1 59.4(3) 7_556 7_556 ?
Cu5 Cu3 Se1 166.5(14) . 7_546 ?
Cu5 Cu3 Se1 66.9(4) 5_556 7_546 ?
Cu3 Cu3 Se1 121.4(7) 5_556 7_546 ?
Se3 Cu3 Se1 111.7(7) 5_556 7_546 ?
Cu4 Cu3 Se1 57.4(3) 3_445 7_546 ?
Cu4 Cu3 Se1 166.0(14) 3_455 7_546 ?
Se3 Cu3 Se1 93.6(7) . 7_546 ?
Cu4 Cu3 Se1 59.4(3) 7_546 7_546 ?
Cu4 Cu3 Se1 152.4(12) 7_556 7_546 ?
Se1 Cu3 Se1 110.5(11) 7_556 7_546 ?
Cu5 Cu3 Cu5 128.1(15) . 1_545 ?
Cu5 Cu3 Cu5 15.7(5) 5_556 1_545 ?
Cu3 Cu3 Cu5 71.9(6) 5_556 1_545 ?
Se3 Cu3 Cu5 85.0(6) 5_556 1_545 ?
Cu4 Cu3 Cu5 15.1(5) 3_445 1_545 ?
Cu4 Cu3 Cu5 141.3(13) 3_455 1_545 ?
Se3 Cu3 Cu5 81.0(5) . 1_545 ?
Cu4 Cu3 Cu5 17.7(4) 7_546 1_545 ?
Cu4 Cu3 Cu5 131.4(12) 7_556 1_545 ?
Se1 Cu3 Cu5 160.5(11) 7_556 1_545 ?
Se1 Cu3 Cu5 51.75(10) 7_546 1_545 ?
Cu5 Cu4 Cu5 97(2) 7_556 3_545 ?
Cu5 Cu4 Cu4 48.3(12) 7_556 5_656 ?
Cu5 Cu4 Cu4 48.3(12) 3_545 5_656 ?
Cu5 Cu4 Cu3 39.4(10) 7_556 3 ?
Cu5 Cu4 Cu3 126.8(17) 3_545 3 ?
Cu4 Cu4 Cu3 82.5(9) 5_656 3 ?
Cu5 Cu4 Cu3 126.8(17) 7_556 3_545 ?
Cu5 Cu4 Cu3 39.4(10) 3_545 3_545 ?
Cu4 Cu4 Cu3 82.5(9) 5_656 3_545 ?
Cu3 Cu4 Cu3 133.3(15) 3 3_545 ?
Cu5 Cu4 Se1 84.2(9) 7_556 5_656 ?
Cu5 Cu4 Se1 84.2(9) 3_545 5_656 ?
Cu4 Cu4 Se1 81.3(13) 5_656 5_656 ?
Cu3 Cu4 Se1 67.1(7) 3 5_656 ?
Cu3 Cu4 Se1 67.1(7) 3_545 5_656 ?
Cu5 Cu4 Cu3 111.6(16) 7_556 7_546 ?
Cu5 Cu4 Cu3 25.9(9) 3_545 7_546 ?
Cu4 Cu4 Cu3 66.4(8) 5_656 7_546 ?
Cu3 Cu4 Cu3 148.9(9) 3 7_546 ?
Cu3 Cu4 Cu3 45.4(14) 3_545 7_546 ?
Se1 Cu4 Cu3 106.4(8) 5_656 7_546 ?
Cu5 Cu4 Cu3 25.9(9) 7_556 7_556 ?
Cu5 Cu4 Cu3 111.6(16) 3_545 7_556 ?
Cu4 Cu4 Cu3 66.4(8) 5_656 7_556 ?
Cu3 Cu4 Cu3 45.4(14) 3 7_556 ?
Cu3 Cu4 Cu3 148.9(9) 3_545 7_556 ?
Se1 Cu4 Cu3 106.4(8) 5_656 7_556 ?
Cu3 Cu4 Cu3 116.2(13) 7_546 7_556 ?
Cu5 Cu4 Se1 75.6(9) 7_556 . ?
Cu5 Cu4 Se1 75.6(9) 3_545 . ?
Cu4 Cu4 Se1 68.0(12) 5_656 . ?
Cu3 Cu4 Se1 107.3(8) 3 . ?
Cu3 Cu4 Se1 107.3(8) 3_545 . ?
Se1 Cu4 Se1 149.3(8) 5_656 . ?
Cu3 Cu4 Se1 61.9(7) 7_546 . ?
Cu3 Cu4 Se1 61.9(7) 7_556 . ?
Cu5 Cu4 Se3 166.5(13) 7_556 7_546 ?
Cu5 Cu4 Se3 76.1(9) 3_545 7_546 ?
Cu4 Cu4 Se3 123.4(5) 5_656 7_546 ?
Cu3 Cu4 Se3 152.9(10) 3 7_546 ?
Cu3 Cu4 Se3 53.1(6) 3_545 7_546 ?
Se1 Cu4 Se3 105.9(4) 5_656 7_546 ?
Cu3 Cu4 Se3 57.6(5) 7_546 7_546 ?
Cu3 Cu4 Se3 147.4(9) 7_556 7_546 ?
Se1 Cu4 Se3 91.5(4) . 7_546 ?
Cu5 Cu4 Se3 76.1(9) 7_556 7_556 ?
Cu5 Cu4 Se3 166.5(13) 3_545 7_556 ?
Cu4 Cu4 Se3 123.4(5) 5_656 7_556 ?
Cu3 Cu4 Se3 53.1(6) 3 7_556 ?
Cu3 Cu4 Se3 152.9(10) 3_545 7_556 ?
Se1 Cu4 Se3 105.9(4) 5_656 7_556 ?
Cu3 Cu4 Se3 147.4(9) 7_546 7_556 ?
Cu3 Cu4 Se3 57.6(5) 7_556 7_556 ?
Se1 Cu4 Se3 91.5(4) . 7_556 ?
Se3 Cu4 Se3 108.6(6) 7_546 7_556 ?
Cu4 Cu5 Cu4 83(2) 7_556 3_455 ?
Cu4 Cu5 Cu5 41.7(12) 7_556 5_566 ?
Cu4 Cu5 Cu5 41.7(12) 3_455 5_566 ?
Cu4 Cu5 Cu3 118.8(13) 7_556 5_556 ?
Cu4 Cu5 Cu3 139.3(13) 3_455 5_556 ?
Cu5 Cu5 Cu3 146.2(9) 5_566 5_556 ?
Cu4 Cu5 Cu3 139.3(13) 7_556 . ?
Cu4 Cu5 Cu3 118.8(13) 3_455 . ?
Cu5 Cu5 Cu3 146.2(9) 5_566 . ?
Cu3 Cu5 Cu3 67.7(19) 5_556 . ?
Cu4 Cu5 Se1 81.8(9) 7_556 7_556 ?
Cu4 Cu5 Se1 72.5(9) 3_455 7_556 ?
Cu5 Cu5 Se1 72.8(3) 5_566 7_556 ?
Cu3 Cu5 Se1 139.5(11) 5_556 7_556 ?
Cu3 Cu5 Se1 74.5(9) . 7_556 ?
Cu4 Cu5 Se1 72.5(9) 7_556 3_455 ?
Cu4 Cu5 Se1 81.8(9) 3_455 3_455 ?
Cu5 Cu5 Se1 72.8(3) 5_566 3_455 ?
Cu3 Cu5 Se1 74.5(9) 5_556 3_455 ?
Cu3 Cu5 Se1 139.5(11) . 3_455 ?
Se1 Cu5 Se1 145.5(6) 7_556 3_455 ?
Cu4 Cu5 Se3 161.5(13) 7_556 5_556 ?
Cu4 Cu5 Se3 82.1(10) 3_455 5_556 ?
Cu5 Cu5 Se3 122.9(3) 5_566 5_556 ?
Cu3 Cu5 Se3 67.4(9) 5_556 5_556 ?
Cu3 Cu5 Se3 58.8(9) . 5_556 ?
Se1 Cu5 Se3 104.54(12) 7_556 5_556 ?
Se1 Cu5 Se3 94.07(10) 3_455 5_556 ?
Cu4 Cu5 Se3 82.1(10) 7_556 . ?
Cu4 Cu5 Se3 161.5(13) 3_455 . ?
Cu5 Cu5 Se3 122.9(3) 5_566 . ?
Cu3 Cu5 Se3 58.8(9) 5_556 . ?
Cu3 Cu5 Se3 67.4(9) . . ?
Se1 Cu5 Se3 94.07(10) 7_556 . ?
Se1 Cu5 Se3 104.54(12) 3_455 . ?
Se3 Cu5 Se3 114.2(5) 5_556 . ?
Cu4 Cu5 Cu5 138.3(12) 7_556 5_556 ?
Cu4 Cu5 Cu5 138.3(12) 3_455 5_556 ?
Cu5 Cu5 Cu5 180.000(12) 5_566 5_556 ?
Cu3 Cu5 Cu5 33.8(9) 5_556 5_556 ?
Cu3 Cu5 Cu5 33.8(9) . 5_556 ?
Se1 Cu5 Cu5 107.2(3) 7_556 5_556 ?
Se1 Cu5 Cu5 107.2(3) 3_455 5_556 ?
Se3 Cu5 Cu5 57.1(3) 5_556 5_556 ?
Se3 Cu5 Cu5 57.1(3) . 5_556 ?
Cu4 Cu5 Cu3 50.8(13) 7_556 1_565 ?
Cu4 Cu5 Cu3 38.1(13) 3_455 1_565 ?
Cu5 Cu5 Cu3 18.1(6) 5_566 1_565 ?
Cu3 Cu5 Cu3 164.3(5) 5_556 1_565 ?
Cu3 Cu5 Cu3 128.1(15) . 1_565 ?
Se1 Cu5 Cu3 55.3(6) 7_556 1_565 ?
Se1 Cu5 Cu3 90.3(7) 3_455 1_565 ?
Se3 Cu5 Cu3 118.6(5) 5_556 1_565 ?
Se3 Cu5 Cu3 123.6(5) . 1_565 ?
Cu5 Cu5 Cu3 161.9(6) 5_556 1_565 ?
Cu4 Cu5 Cu3 38.1(12) 7_556 5_566 ?
Cu4 Cu5 Cu3 50.8(13) 3_455 5_566 ?
Cu5 Cu5 Cu3 18.1(6) 5_566 5_566 ?
Cu3 Cu5 Cu3 128.1(15) 5_556 5_566 ?
Cu3 Cu5 Cu3 164.3(5) . 5_566 ?
Se1 Cu5 Cu3 90.3(7) 7_556 5_566 ?
Se1 Cu5 Cu3 55.3(6) 3_455 5_566 ?
Se3 Cu5 Cu3 123.6(5) 5_556 5_566 ?
Se3 Cu5 Cu3 118.6(5) . 5_566 ?
Cu5 Cu5 Cu3 161.9(6) 5_556 5_566 ?
Cu3 Cu5 Cu3 36.2(11) 1_565 5_566 ?

_refine_diff_density_max         3.527
_refine_diff_density_min         -1.970
_refine_diff_density_rms         0.417



####################################################################### 
# 
# 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_CF215A_K3_100
_database_code_depnum_ccdc_archive 'CCDC 2088552'
loop_
_audit_author_name
_audit_author_address
'Prof. Dr. Oliver Oeckler'
;University Leipzig
Germany
;
_audit_update_record             
;
2021-06-07 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT077_CF215A_K3_100       
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: author's comment: The structure is highly disordered. Most of the cation positions are mixed occupied and/or contain cation vacancies.
;
_vrf_PLAT202_CF215A_K3_100       
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........          1 Check
RESPONSE: author's comment: The anion position Se2 is split into Se2A and Se2B (both with isotropic a.d.p.'s). Anisotropic refinement of just one Se2 position results in a significant residual electron density. Refinement with independently anisotropic split Se atoms is unstable and yields insignificant parameters.
;
_vrf_PLAT242_CF215A_K3_100       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Se1 Check
RESPONSE: author's comment: This is a consequence of the cation disorder that also influences the a.d.p.?s of anions, whose split positions cannot be resolved.
;
_vrf_PLAT911_CF215A_K3_100       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          9 Report
RESPONSE: author's comment: These are a few reflections shaded by the beamstop and by the heat blower.
;
_vrf_PLAT971_CF215A_K3_100       
;
PROBLEM: Check Calcd Resid. Dens.  0.73A   From Bi1             2.15 eA-3
RESPONSE: author's comment: Residual electron densities of less than 2.2 e/\%A3 next to sites occupied by heavy elements like Bi are not unusual in disordered compounds as displacement ellipsoids cannot perfectly model the disorder. Such (and even much higher) residual densities have typically been reported for related compounds.
;
_vrf_PLAT972_CF215A_K3_100       
;
PROBLEM: Check Calcd Resid. Dens.  1.82A   From Se4            -1.61 eA-3
RESPONSE: author's comment: Residual electron densities of less than 2.2 e/\%A3 next to sites occupied by heavy elements like Bi are not unusual in disordered compounds as displacement ellipsoids cannot perfectly model the disorder. Such (and even much higher) residual densities have typically been reported for related compounds.
;
_vrf_PLAT973_CF215A_K3_100       
;
PROBLEM: Check Calcd Positive Resid. Density on       Cu1       1.29 eA-3
RESPONSE: author's comment: Residual electron densities of less than 2.2 e/\%A3 next to sites occupied by heavy elements like Bi are not unusual in disordered compounds as displacement ellipsoids cannot perfectly model the disorder. Such (and even much higher) residual densities have typically been reported for related compounds.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag0.80 Bi10.80 Cu2.80 Se18'
_chemical_formula_weight         3942.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3240 0.8257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se 0.2367 1.4831 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -1.6473 0.7167 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -1.3494 7.2566 '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                   13.7085(10)
_cell_length_b                   4.1838(4)
_cell_length_c                   15.2884(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.570(7)
_cell_angle_gamma                90
_cell_volume                     864.64(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    373(2)
_cell_measurement_reflns_used    12936
_cell_measurement_theta_min      2.115
_cell_measurement_theta_max      29.6

_exptl_crystal_description       'irregular polyhedron'
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.571
_exptl_crystal_F_000             1627
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    41.122
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1478
_exptl_absorpt_correction_T_max  0.5227
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      373(2)
_diffrn_radiation_wavelength     0.56083
_diffrn_radiation_type           AgK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5097
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_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         2.378
_diffrn_reflns_theta_max         20.518
_diffrn_reflns_theta_full        19.664
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             999
_reflns_number_gt                862
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0479P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00120(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         999
_refine_ls_number_parameters     76
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.065
_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 0.45118(5) 0.000000 0.18970(5) 0.0260(2) Uani 0.9415(18) 2 d S T P . .
Cu1 Cu 0.486(4) 0.000000 0.216(4) 0.058(16) Uiso 0.058(2) 2 d S . P . .
Bi2 Bi 0.15166(3) 0.000000 0.06265(4) 0.0283(2) Uani 0.7585(18) 2 d S T P . .
Ag2 Ag 0.15166(3) 0.000000 0.06265(4) 0.0283(2) Uani 0.200(0) 2 d S T P . .
Bi3 Bi 0.24386(4) 0.000000 0.62216(4) 0.0393(2) Uani 1 2 d S T P . .
Se1 Se 0.40233(8) 0.000000 0.36000(9) 0.0248(3) Uani 1 2 d S T P . .
Se2A Se 0.79288(14) 0.000000 0.1301(3) 0.0192(7) Uiso 0.731(19) 2 d S . P . .
Se2B Se 0.7987(4) 0.000000 0.1029(9) 0.021(2) Uiso 0.269(19) 2 d S . P . .
Se3 Se 0.13829(8) 0.000000 0.45506(8) 0.0218(3) Uani 1 2 d S T P . .
Se4 Se 0.09502(8) 0.000000 0.22958(9) 0.0259(3) Uani 1 2 d S T P . .
Se5 Se 0.000000 0.500000 0.000000 0.0191(4) Uani 1 4 d S T P . .
Cu3 Cu 0.0249(15) 0.000000 0.562(2) 0.083(11) Uani 0.104(6) 2 d S T P . .
Cu4 Cu 0.4635(12) 0.000000 0.5252(12) 0.077(5) Uani 0.221(7) 2 d S T P . .
Cu5 Cu 0.000000 0.328(3) 0.500000 0.062(3) Uani 0.317(7) 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 Cu1 0.57(6) . ?
Bi1 Se1 2.7940(14) . ?
Bi1 Se4 2.8699(9) 3 ?
Bi1 Se4 2.8699(9) 3_545 ?
Bi1 Se2A 3.0427(14) 3_445 ?
Bi1 Se2A 3.0427(14) 3_455 ?
Bi1 Se5 3.0830(7) 3_545 ?
Bi1 Se2B 3.096(5) 3_445 ?
Bi1 Se2B 3.096(5) 3_455 ?
Cu1 Se4 2.56(3) 3 ?
Cu1 Se4 2.56(3) 3_545 ?
Cu1 Se1 2.64(6) . ?
Bi2 Se2B 2.727(15) 5_655 ?
Bi2 Se4 2.7884(15) . ?
Bi2 Se2B 2.900(3) 3_455 ?
Bi2 Se2B 2.900(3) 3_445 ?
Bi2 Se2A 2.9195(15) 3_455 ?
Bi2 Se2A 2.9195(15) 3_445 ?
Bi2 Se5 2.9922(4) 1_545 ?
Bi2 Se5 2.9922(4) . ?
Bi2 Se2A 3.164(5) 5_655 ?
Bi3 Se3 2.7187(14) . ?
Bi3 Se1 2.9408(8) 7_546 ?
Bi3 Se1 2.9408(8) 7_556 ?
Bi3 Cu3 2.99(2) . ?
Bi3 Se3 3.0023(9) 7_556 ?
Bi3 Se3 3.0023(9) 7_546 ?
Se1 Cu4 2.322(14) 5_656 ?
Se1 Cu5 2.436(4) 7_556 ?
Se1 Cu5 2.436(4) 3_545 ?
Se1 Cu4 2.526(16) . ?
Se1 Cu3 2.531(15) 7_556 ?
Se1 Cu3 2.531(15) 7_546 ?
Se3 Cu3 2.21(2) 5_556 ?
Se3 Cu3 2.43(3) . ?
Se3 Cu5 2.527(7) . ?
Se3 Cu5 2.527(7) 5_556 ?
Se3 Cu4 2.560(11) 7_546 ?
Se3 Cu4 2.560(11) 7_556 ?
Cu3 Cu5 1.670(19) . ?
Cu3 Cu5 1.670(19) 5_556 ?
Cu3 Cu3 1.90(6) 5_556 ?
Cu3 Cu4 2.289(11) 3_445 ?
Cu3 Cu4 2.289(11) 3_455 ?
Cu3 Cu4 2.498(19) 7_546 ?
Cu3 Cu4 2.498(19) 7_556 ?
Cu3 Cu5 2.965(16) 1_545 ?
Cu4 Cu5 0.989(11) 7_556 ?
Cu4 Cu5 0.989(11) 3_545 ?
Cu4 Cu4 1.36(4) 5_656 ?
Cu5 Cu5 1.44(3) 5_566 ?
Cu5 Cu5 2.75(3) 5_556 ?

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
Cu1 Bi1 Se1 69(5) . . ?
Cu1 Bi1 Se4 52(2) . 3 ?
Se1 Bi1 Se4 93.71(4) . 3 ?
Cu1 Bi1 Se4 52(2) . 3_545 ?
Se1 Bi1 Se4 93.71(4) . 3_545 ?
Se4 Bi1 Se4 93.59(4) 3 3_545 ?
Cu1 Bi1 Se2A 132.9(18) . 3_445 ?
Se1 Bi1 Se2A 90.55(10) . 3_445 ?
Se4 Bi1 Se2A 174.50(9) 3 3_445 ?
Se4 Bi1 Se2A 89.60(3) 3_545 3_445 ?
Cu1 Bi1 Se2A 132.9(19) . 3_455 ?
Se1 Bi1 Se2A 90.55(10) . 3_455 ?
Se4 Bi1 Se2A 89.60(3) 3 3_455 ?
Se4 Bi1 Se2A 174.50(9) 3_545 3_455 ?
Se2A Bi1 Se2A 86.87(5) 3_445 3_455 ?
Cu1 Bi1 Se5 112(5) . 3_545 ?
Se1 Bi1 Se5 178.69(4) . 3_545 ?
Se4 Bi1 Se5 87.19(3) 3 3_545 ?
Se4 Bi1 Se5 87.19(3) 3_545 3_545 ?
Se2A Bi1 Se5 88.50(10) 3_445 3_545 ?
Se2A Bi1 Se5 88.50(10) 3_455 3_545 ?
Cu1 Bi1 Se2B 136.7(9) . 3_445 ?
Se1 Bi1 Se2B 98.6(3) . 3_445 ?
Se4 Bi1 Se2B 167.1(3) 3 3_445 ?
Se4 Bi1 Se2B 89.40(6) 3_545 3_445 ?
Se2A Bi1 Se2B 8.11(18) 3_445 3_445 ?
Se2A Bi1 Se2B 86.51(6) 3_455 3_445 ?
Se5 Bi1 Se2B 80.4(3) 3_545 3_445 ?
Cu1 Bi1 Se2B 136.7(10) . 3_455 ?
Se1 Bi1 Se2B 98.6(3) . 3_455 ?
Se4 Bi1 Se2B 89.40(6) 3 3_455 ?
Se4 Bi1 Se2B 167.1(3) 3_545 3_455 ?
Se2A Bi1 Se2B 86.51(6) 3_445 3_455 ?
Se2A Bi1 Se2B 8.11(18) 3_455 3_455 ?
Se5 Bi1 Se2B 80.4(3) 3_545 3_455 ?
Se2B Bi1 Se2B 85.02(16) 3_445 3_455 ?
Bi1 Cu1 Se4 118(3) . 3 ?
Bi1 Cu1 Se4 118(3) . 3_545 ?
Se4 Cu1 Se4 110(2) 3 3_545 ?
Bi1 Cu1 Se1 99(5) . . ?
Se4 Cu1 Se1 105.1(17) 3 . ?
Se4 Cu1 Se1 105.1(17) 3_545 . ?
Se2B Bi2 Se4 178.30(11) 5_655 . ?
Se2B Bi2 Se2B 85.7(3) 5_655 3_455 ?
Se4 Bi2 Se2B 95.5(3) . 3_455 ?
Se2B Bi2 Se2B 85.7(3) 5_655 3_445 ?
Se4 Bi2 Se2B 95.5(3) . 3_445 ?
Se2B Bi2 Se2B 92.35(14) 3_455 3_445 ?
Se2B Bi2 Se2A 94.29(14) 5_655 3_455 ?
Se4 Bi2 Se2A 86.90(11) . 3_455 ?
Se2B Bi2 Se2A 8.6(2) 3_455 3_455 ?
Se2B Bi2 Se2A 92.59(7) 3_445 3_455 ?
Se2B Bi2 Se2A 94.29(14) 5_655 3_445 ?
Se4 Bi2 Se2A 86.90(11) . 3_445 ?
Se2B Bi2 Se2A 92.59(7) 3_455 3_445 ?
Se2B Bi2 Se2A 8.6(2) 3_445 3_445 ?
Se2A Bi2 Se2A 91.54(6) 3_455 3_445 ?
Se2B Bi2 Se5 88.29(8) 5_655 1_545 ?
Se4 Bi2 Se5 90.49(2) . 1_545 ?
Se2B Bi2 Se5 173.7(3) 3_455 1_545 ?
Se2B Bi2 Se5 89.15(7) 3_445 1_545 ?
Se2A Bi2 Se5 176.99(9) 3_455 1_545 ?
Se2A Bi2 Se5 89.82(3) 3_445 1_545 ?
Se2B Bi2 Se5 88.29(8) 5_655 . ?
Se4 Bi2 Se5 90.49(2) . . ?
Se2B Bi2 Se5 89.15(7) 3_455 . ?
Se2B Bi2 Se5 173.7(3) 3_445 . ?
Se2A Bi2 Se5 89.82(3) 3_455 . ?
Se2A Bi2 Se5 176.99(9) 3_445 . ?
Se5 Bi2 Se5 88.711(15) 1_545 . ?
Se2B Bi2 Se2A 0.52(12) 5_655 5_655 ?
Se4 Bi2 Se2A 177.77(4) . 5_655 ?
Se2B Bi2 Se2A 86.1(3) 3_455 5_655 ?
Se2B Bi2 Se2A 86.1(3) 3_445 5_655 ?
Se2A Bi2 Se2A 94.65(11) 3_455 5_655 ?
Se2A Bi2 Se2A 94.65(11) 3_445 5_655 ?
Se5 Bi2 Se2A 87.92(3) 1_545 5_655 ?
Se5 Bi2 Se2A 87.92(3) . 5_655 ?
Se3 Bi3 Se1 79.79(3) . 7_546 ?
Se3 Bi3 Se1 79.79(3) . 7_556 ?
Se1 Bi3 Se1 90.69(3) 7_546 7_556 ?
Se3 Bi3 Cu3 50.2(6) . . ?
Se1 Bi3 Cu3 50.5(2) 7_546 . ?
Se1 Bi3 Cu3 50.5(2) 7_556 . ?
Se3 Bi3 Se3 82.39(3) . 7_556 ?
Se1 Bi3 Se3 162.11(4) 7_546 7_556 ?
Se1 Bi3 Se3 87.73(2) 7_556 7_556 ?
Cu3 Bi3 Se3 117.2(4) . 7_556 ?
Se3 Bi3 Se3 82.39(3) . 7_546 ?
Se1 Bi3 Se3 87.73(2) 7_546 7_546 ?
Se1 Bi3 Se3 162.11(4) 7_556 7_546 ?
Cu3 Bi3 Se3 117.2(4) . 7_546 ?
Se3 Bi3 Se3 88.34(3) 7_556 7_546 ?
Cu4 Se1 Cu5 23.8(3) 5_656 7_556 ?
Cu4 Se1 Cu5 23.8(3) 5_656 3_545 ?
Cu5 Se1 Cu5 34.3(6) 7_556 3_545 ?
Cu4 Se1 Cu4 32.3(9) 5_656 . ?
Cu5 Se1 Cu4 22.9(2) 7_556 . ?
Cu5 Se1 Cu4 22.9(2) 3_545 . ?
Cu4 Se1 Cu3 56.1(5) 5_656 7_556 ?
Cu5 Se1 Cu3 39.2(6) 7_556 7_556 ?
Cu5 Se1 Cu3 73.3(6) 3_545 7_556 ?
Cu4 Se1 Cu3 59.2(6) . 7_556 ?
Cu4 Se1 Cu3 56.1(5) 5_656 7_546 ?
Cu5 Se1 Cu3 73.3(6) 7_556 7_546 ?
Cu5 Se1 Cu3 39.2(6) 3_545 7_546 ?
Cu4 Se1 Cu3 59.2(6) . 7_546 ?
Cu3 Se1 Cu3 111.5(10) 7_556 7_546 ?
Cu4 Se1 Cu1 103.3(15) 5_656 . ?
Cu5 Se1 Cu1 118.7(13) 7_556 . ?
Cu5 Se1 Cu1 118.7(13) 3_545 . ?
Cu4 Se1 Cu1 135.6(14) . . ?
Cu3 Se1 Cu1 101.7(10) 7_556 . ?
Cu3 Se1 Cu1 101.7(9) 7_546 . ?
Cu4 Se1 Bi1 114.9(5) 5_656 . ?
Cu5 Se1 Bi1 129.55(9) 7_556 . ?
Cu5 Se1 Bi1 129.55(9) 3_545 . ?
Cu4 Se1 Bi1 147.2(4) . . ?
Cu3 Se1 Bi1 107.7(6) 7_556 . ?
Cu3 Se1 Bi1 107.7(6) 7_546 . ?
Cu1 Se1 Bi1 11.6(14) . . ?
Cu4 Se1 Bi3 113.4(3) 5_656 7_546 ?
Cu5 Se1 Bi3 114.3(2) 7_556 7_546 ?
Cu5 Se1 Bi3 89.6(2) 3_545 7_546 ?
Cu4 Se1 Bi3 91.4(3) . 7_546 ?
Cu3 Se1 Bi3 139.9(6) 7_556 7_546 ?
Cu3 Se1 Bi3 65.8(4) 7_546 7_546 ?
Cu1 Se1 Bi3 118.3(8) . 7_546 ?
Bi1 Se1 Bi3 111.04(4) . 7_546 ?
Cu4 Se1 Bi3 113.4(3) 5_656 7_556 ?
Cu5 Se1 Bi3 89.6(2) 7_556 7_556 ?
Cu5 Se1 Bi3 114.3(2) 3_545 7_556 ?
Cu4 Se1 Bi3 91.4(3) . 7_556 ?
Cu3 Se1 Bi3 65.8(4) 7_556 7_556 ?
Cu3 Se1 Bi3 139.9(6) 7_546 7_556 ?
Cu1 Se1 Bi3 118.3(8) . 7_556 ?
Bi1 Se1 Bi3 111.04(4) . 7_556 ?
Bi3 Se1 Bi3 90.69(3) 7_546 7_556 ?
Bi2 Se2A Bi2 91.53(6) 3_545 3 ?
Bi2 Se2A Bi1 175.15(17) 3_545 3 ?
Bi2 Se2A Bi1 90.641(16) 3 3 ?
Bi2 Se2A Bi1 90.641(16) 3_545 3_545 ?
Bi2 Se2A Bi1 175.15(17) 3 3_545 ?
Bi1 Se2A Bi1 86.87(5) 3 3_545 ?
Bi2 Se2A Bi2 85.35(11) 3_545 5_655 ?
Bi2 Se2A Bi2 85.35(11) 3 5_655 ?
Bi1 Se2A Bi2 90.52(10) 3 5_655 ?
Bi1 Se2A Bi2 90.52(10) 3_545 5_655 ?
Bi2 Se2B Bi2 94.3(3) 5_655 3_545 ?
Bi2 Se2B Bi2 94.3(3) 5_655 3 ?
Bi2 Se2B Bi2 92.35(14) 3_545 3 ?
Bi2 Se2B Bi1 98.2(3) 5_655 3 ?
Bi2 Se2B Bi1 167.0(5) 3_545 3 ?
Bi2 Se2B Bi1 89.97(7) 3 3 ?
Bi2 Se2B Bi1 98.2(3) 5_655 3_545 ?
Bi2 Se2B Bi1 89.97(7) 3_545 3_545 ?
Bi2 Se2B Bi1 167.0(5) 3 3_545 ?
Bi1 Se2B Bi1 85.02(16) 3 3_545 ?
Cu3 Se3 Cu3 47.9(13) 5_556 . ?
Cu3 Se3 Cu5 40.6(5) 5_556 . ?
Cu3 Se3 Cu5 39.3(3) . . ?
Cu3 Se3 Cu5 40.6(5) 5_556 5_556 ?
Cu3 Se3 Cu5 39.3(3) . 5_556 ?
Cu5 Se3 Cu5 65.9(5) . 5_556 ?
Cu3 Se3 Cu4 56.8(3) 5_556 7_546 ?
Cu3 Se3 Cu4 60.0(4) . 7_546 ?
Cu5 Se3 Cu4 88.0(5) . 7_546 ?
Cu5 Se3 Cu4 22.4(3) 5_556 7_546 ?
Cu3 Se3 Cu4 56.8(3) 5_556 7_556 ?
Cu3 Se3 Cu4 60.0(4) . 7_556 ?
Cu5 Se3 Cu4 22.4(3) . 7_556 ?
Cu5 Se3 Cu4 88.0(5) 5_556 7_556 ?
Cu4 Se3 Cu4 109.6(7) 7_546 7_556 ?
Cu3 Se3 Bi3 118.7(8) 5_556 . ?
Cu3 Se3 Bi3 70.7(6) . . ?
Cu5 Se3 Bi3 92.91(4) . . ?
Cu5 Se3 Bi3 92.91(4) 5_556 . ?
Cu4 Se3 Bi3 96.0(3) 7_546 . ?
Cu4 Se3 Bi3 96.0(3) 7_556 . ?
Cu3 Se3 Bi3 123.7(4) 5_556 7_556 ?
Cu3 Se3 Bi3 135.17(9) . 7_556 ?
Cu5 Se3 Bi3 101.8(3) . 7_556 ?
Cu5 Se3 Bi3 164.3(2) 5_556 7_556 ?
Cu4 Se3 Bi3 162.8(4) 7_546 7_556 ?
Cu4 Se3 Bi3 79.4(4) 7_556 7_556 ?
Bi3 Se3 Bi3 97.61(3) . 7_556 ?
Cu3 Se3 Bi3 123.7(4) 5_556 7_546 ?
Cu3 Se3 Bi3 135.17(9) . 7_546 ?
Cu5 Se3 Bi3 164.3(2) . 7_546 ?
Cu5 Se3 Bi3 101.8(2) 5_556 7_546 ?
Cu4 Se3 Bi3 79.4(4) 7_546 7_546 ?
Cu4 Se3 Bi3 162.8(4) 7_556 7_546 ?
Bi3 Se3 Bi3 97.61(3) . 7_546 ?
Bi3 Se3 Bi3 88.34(3) 7_556 7_546 ?
Cu1 Se4 Cu1 110(2) 3_445 3_455 ?
Cu1 Se4 Bi2 100.0(13) 3_445 . ?
Cu1 Se4 Bi2 100.0(13) 3_455 . ?
Cu1 Se4 Bi1 10.1(13) 3_445 3_445 ?
Cu1 Se4 Bi1 101.9(11) 3_455 3_445 ?
Bi2 Se4 Bi1 95.25(4) . 3_445 ?
Cu1 Se4 Bi1 101.9(11) 3_445 3_455 ?
Cu1 Se4 Bi1 10.1(13) 3_455 3_455 ?
Bi2 Se4 Bi1 95.25(4) . 3_455 ?
Bi1 Se4 Bi1 93.59(4) 3_445 3_455 ?
Bi2 Se5 Bi2 180.00(2) 5 1_565 ?
Bi2 Se5 Bi2 88.711(15) 5 5_565 ?
Bi2 Se5 Bi2 91.289(15) 1_565 5_565 ?
Bi2 Se5 Bi2 91.289(15) 5 . ?
Bi2 Se5 Bi2 88.711(15) 1_565 . ?
Bi2 Se5 Bi2 180.0 5_565 . ?
Bi2 Se5 Bi1 93.047(16) 5 3_455 ?
Bi2 Se5 Bi1 86.953(16) 1_565 3_455 ?
Bi2 Se5 Bi1 93.047(16) 5_565 3_455 ?
Bi2 Se5 Bi1 86.952(16) . 3_455 ?
Bi2 Se5 Bi1 86.953(16) 5 7 ?
Bi2 Se5 Bi1 93.047(16) 1_565 7 ?
Bi2 Se5 Bi1 86.953(16) 5_565 7 ?
Bi2 Se5 Bi1 93.048(16) . 7 ?
Bi1 Se5 Bi1 180.0 3_455 7 ?
Cu5 Cu3 Cu5 110.8(18) . 5_556 ?
Cu5 Cu3 Cu3 55.4(9) . 5_556 ?
Cu5 Cu3 Cu3 55.4(9) 5_556 5_556 ?
Cu5 Cu3 Se3 80.0(7) . 5_556 ?
Cu5 Cu3 Se3 80.0(7) 5_556 5_556 ?
Cu3 Cu3 Se3 72.2(12) 5_556 5_556 ?
Cu5 Cu3 Cu4 125.6(15) . 3_445 ?
Cu5 Cu3 Cu4 22.8(5) 5_556 3_445 ?
Cu3 Cu3 Cu4 72.6(8) 5_556 3_445 ?
Se3 Cu3 Cu4 69.4(6) 5_556 3_445 ?
Cu5 Cu3 Cu4 22.8(5) . 3_455 ?
Cu5 Cu3 Cu4 125.6(15) 5_556 3_455 ?
Cu3 Cu3 Cu4 72.6(8) 5_556 3_455 ?
Se3 Cu3 Cu4 69.4(6) 5_556 3_455 ?
Cu4 Cu3 Cu4 132.1(12) 3_445 3_455 ?
Cu5 Cu3 Se3 73.4(10) . . ?
Cu5 Cu3 Se3 73.4(10) 5_556 . ?
Cu3 Cu3 Se3 59.8(13) 5_556 . ?
Se3 Cu3 Se3 132.1(13) 5_556 . ?
Cu4 Cu3 Se3 95.0(10) 3_445 . ?
Cu4 Cu3 Se3 95.0(10) 3_455 . ?
Cu5 Cu3 Cu4 114.4(15) . 7_546 ?
Cu5 Cu3 Cu4 15.2(4) 5_556 7_546 ?
Cu3 Cu3 Cu4 61.0(8) 5_556 7_546 ?
Se3 Cu3 Cu4 95.2(7) 5_556 7_546 ?
Cu4 Cu3 Cu4 32.7(9) 3_445 7_546 ?
Cu4 Cu3 Cu4 133.6(13) 3_455 7_546 ?
Se3 Cu3 Cu4 62.5(7) . 7_546 ?
Cu5 Cu3 Cu4 15.2(4) . 7_556 ?
Cu5 Cu3 Cu4 114.4(15) 5_556 7_556 ?
Cu3 Cu3 Cu4 61.0(8) 5_556 7_556 ?
Se3 Cu3 Cu4 95.2(7) 5_556 7_556 ?
Cu4 Cu3 Cu4 133.6(13) 3_445 7_556 ?
Cu4 Cu3 Cu4 32.7(9) 3_455 7_556 ?
Se3 Cu3 Cu4 62.5(7) . 7_556 ?
Cu4 Cu3 Cu4 113.8(14) 7_546 7_556 ?
Cu5 Cu3 Se1 67.3(4) . 7_556 ?
Cu5 Cu3 Se1 167.1(13) 5_556 7_556 ?
Cu3 Cu3 Se1 121.2(8) 5_556 7_556 ?
Se3 Cu3 Se1 111.5(7) 5_556 7_556 ?
Cu4 Cu3 Se1 166.1(14) 3_445 7_556 ?
Cu4 Cu3 Se1 57.3(3) 3_455 7_556 ?
Se3 Cu3 Se1 94.1(6) . 7_556 ?
Cu4 Cu3 Se1 152.7(10) 7_546 7_556 ?
Cu4 Cu3 Se1 60.3(3) 7_556 7_556 ?
Cu5 Cu3 Se1 167.1(13) . 7_546 ?
Cu5 Cu3 Se1 67.3(4) 5_556 7_546 ?
Cu3 Cu3 Se1 121.2(8) 5_556 7_546 ?
Se3 Cu3 Se1 111.5(7) 5_556 7_546 ?
Cu4 Cu3 Se1 57.3(3) 3_445 7_546 ?
Cu4 Cu3 Se1 166.1(14) 3_455 7_546 ?
Se3 Cu3 Se1 94.1(6) . 7_546 ?
Cu4 Cu3 Se1 60.3(3) 7_546 7_546 ?
Cu4 Cu3 Se1 152.7(10) 7_556 7_546 ?
Se1 Cu3 Se1 111.5(10) 7_556 7_546 ?
Cu5 Cu3 Cu5 126.7(14) . 1_545 ?
Cu5 Cu3 Cu5 16.0(5) 5_556 1_545 ?
Cu3 Cu3 Cu5 71.3(5) 5_556 1_545 ?
Se3 Cu3 Cu5 84.4(4) 5_556 1_545 ?
Cu4 Cu3 Cu5 15.9(5) 3_445 1_545 ?
Cu4 Cu3 Cu5 140.4(11) 3_455 1_545 ?
Se3 Cu3 Cu5 80.8(6) . 1_545 ?
Cu4 Cu3 Cu5 18.4(4) 7_546 1_545 ?
Cu4 Cu3 Cu5 129.7(12) 7_556 1_545 ?
Se1 Cu3 Cu5 161.6(8) 7_556 1_545 ?
Se1 Cu3 Cu5 51.89(10) 7_546 1_545 ?
Cu5 Cu4 Cu5 93(2) 7_556 3_545 ?
Cu5 Cu4 Cu4 46.5(12) 7_556 5_656 ?
Cu5 Cu4 Cu4 46.5(12) 3_545 5_656 ?
Cu5 Cu4 Cu3 40.8(10) 7_556 3 ?
Cu5 Cu4 Cu3 124.6(17) 3_545 3 ?
Cu4 Cu4 Cu3 82.1(9) 5_656 3 ?
Cu5 Cu4 Cu3 124.6(17) 7_556 3_545 ?
Cu5 Cu4 Cu3 40.8(10) 3_545 3_545 ?
Cu4 Cu4 Cu3 82.1(9) 5_656 3_545 ?
Cu3 Cu4 Cu3 132.1(12) 3 3_545 ?
Cu5 Cu4 Se1 84.6(8) 7_556 5_656 ?
Cu5 Cu4 Se1 84.6(8) 3_545 5_656 ?
Cu4 Cu4 Se1 82.1(11) 5_656 5_656 ?
Cu3 Cu4 Se1 66.6(6) 3 5_656 ?
Cu3 Cu4 Se1 66.6(6) 3_545 5_656 ?
Cu5 Cu4 Cu3 108.6(17) 7_556 7_546 ?
Cu5 Cu4 Cu3 26.3(8) 3_545 7_546 ?
Cu4 Cu4 Cu3 65.2(8) 5_656 7_546 ?
Cu3 Cu4 Cu3 147.3(9) 3 7_546 ?
Cu3 Cu4 Cu3 46.4(13) 3_545 7_546 ?
Se1 Cu4 Cu3 106.8(7) 5_656 7_546 ?
Cu5 Cu4 Cu3 26.3(8) 7_556 7_556 ?
Cu5 Cu4 Cu3 108.6(17) 3_545 7_556 ?
Cu4 Cu4 Cu3 65.2(8) 5_656 7_556 ?
Cu3 Cu4 Cu3 46.4(13) 3 7_556 ?
Cu3 Cu4 Cu3 147.3(9) 3_545 7_556 ?
Se1 Cu4 Cu3 106.8(7) 5_656 7_556 ?
Cu3 Cu4 Cu3 113.8(14) 7_546 7_556 ?
Cu5 Cu4 Se1 73.5(10) 7_556 . ?
Cu5 Cu4 Se1 73.5(10) 3_545 . ?
Cu4 Cu4 Se1 65.6(12) 5_656 . ?
Cu3 Cu4 Se1 106.9(9) 3 . ?
Cu3 Cu4 Se1 106.9(9) 3_545 . ?
Se1 Cu4 Se1 147.7(9) 5_656 . ?
Cu3 Cu4 Se1 60.5(7) 7_546 . ?
Cu3 Cu4 Se1 60.5(7) 7_556 . ?
Cu5 Cu4 Se3 163.7(14) 7_556 7_546 ?
Cu5 Cu4 Se3 77.0(9) 3_545 7_546 ?
Cu4 Cu4 Se3 122.2(6) 5_656 7_546 ?
Cu3 Cu4 Se3 154.6(12) 3 7_546 ?
Cu3 Cu4 Se3 53.8(5) 3_545 7_546 ?
Se1 Cu4 Se3 106.9(5) 5_656 7_546 ?
Cu3 Cu4 Se3 57.5(5) 7_546 7_546 ?
Cu3 Cu4 Se3 146.2(8) 7_556 7_546 ?
Se1 Cu4 Se3 91.2(4) . 7_546 ?
Cu5 Cu4 Se3 77.0(9) 7_556 7_556 ?
Cu5 Cu4 Se3 163.7(14) 3_545 7_556 ?
Cu4 Cu4 Se3 122.2(6) 5_656 7_556 ?
Cu3 Cu4 Se3 53.8(5) 3 7_556 ?
Cu3 Cu4 Se3 154.6(12) 3_545 7_556 ?
Se1 Cu4 Se3 106.9(5) 5_656 7_556 ?
Cu3 Cu4 Se3 146.2(8) 7_546 7_556 ?
Cu3 Cu4 Se3 57.5(5) 7_556 7_556 ?
Se1 Cu4 Se3 91.2(4) . 7_556 ?
Se3 Cu4 Se3 109.6(7) 7_546 7_556 ?
Cu4 Cu5 Cu4 87(2) 7_556 3_455 ?
Cu4 Cu5 Cu5 43.5(12) 7_556 5_566 ?
Cu4 Cu5 Cu5 43.5(12) 3_455 5_566 ?
Cu4 Cu5 Cu3 116.5(13) 7_556 5_556 ?
Cu4 Cu5 Cu3 138.4(11) 3_455 5_556 ?
Cu5 Cu5 Cu3 145.4(9) 5_566 5_556 ?
Cu4 Cu5 Cu3 138.4(11) 7_556 . ?
Cu4 Cu5 Cu3 116.5(13) 3_455 . ?
Cu5 Cu5 Cu3 145.4(9) 5_566 . ?
Cu3 Cu5 Cu3 69.2(18) 5_556 . ?
Cu4 Cu5 Se1 83.6(10) 7_556 7_556 ?
Cu4 Cu5 Se1 71.6(9) 3_455 7_556 ?
Cu5 Cu5 Se1 72.9(3) 5_566 7_556 ?
Cu3 Cu5 Se1 140.3(9) 5_556 7_556 ?
Cu3 Cu5 Se1 73.5(8) . 7_556 ?
Cu4 Cu5 Se1 71.6(9) 7_556 3_455 ?
Cu4 Cu5 Se1 83.6(10) 3_455 3_455 ?
Cu5 Cu5 Se1 72.9(3) 5_566 3_455 ?
Cu3 Cu5 Se1 73.5(8) 5_556 3_455 ?
Cu3 Cu5 Se1 140.3(9) . 3_455 ?
Se1 Cu5 Se1 145.7(6) 7_556 3_455 ?
Cu4 Cu5 Se3 80.6(10) 7_556 . ?
Cu4 Cu5 Se3 162.1(12) 3_455 . ?
Cu5 Cu5 Se3 122.9(3) 5_566 . ?
Cu3 Cu5 Se3 59.4(7) 5_556 . ?
Cu3 Cu5 Se3 67.3(9) . . ?
Se1 Cu5 Se3 94.10(9) 7_556 . ?
Se1 Cu5 Se3 104.41(11) 3_455 . ?
Cu4 Cu5 Se3 162.1(12) 7_556 5_556 ?
Cu4 Cu5 Se3 80.6(10) 3_455 5_556 ?
Cu5 Cu5 Se3 122.9(2) 5_566 5_556 ?
Cu3 Cu5 Se3 67.3(9) 5_556 5_556 ?
Cu3 Cu5 Se3 59.4(7) . 5_556 ?
Se1 Cu5 Se3 104.41(11) 7_556 5_556 ?
Se1 Cu5 Se3 94.10(9) 3_455 5_556 ?
Se3 Cu5 Se3 114.1(5) . 5_556 ?
Cu4 Cu5 Cu5 136.5(12) 7_556 5_556 ?
Cu4 Cu5 Cu5 136.5(12) 3_455 5_556 ?
Cu5 Cu5 Cu5 180.000(11) 5_566 5_556 ?
Cu3 Cu5 Cu5 34.6(9) 5_556 5_556 ?
Cu3 Cu5 Cu5 34.6(9) . 5_556 ?
Se1 Cu5 Cu5 107.1(3) 7_556 5_556 ?
Se1 Cu5 Cu5 107.1(3) 3_455 5_556 ?
Se3 Cu5 Cu5 57.1(3) . 5_556 ?
Se3 Cu5 Cu5 57.1(3) 5_556 5_556 ?
Cu4 Cu5 Cu3 53.0(13) 7_556 1_565 ?
Cu4 Cu5 Cu3 39.4(12) 3_455 1_565 ?
Cu5 Cu5 Cu3 18.7(5) 5_566 1_565 ?
Cu3 Cu5 Cu3 164.0(5) 5_556 1_565 ?
Cu3 Cu5 Cu3 126.7(14) . 1_565 ?
Se1 Cu5 Cu3 54.8(6) 7_556 1_565 ?
Se1 Cu5 Cu3 91.0(6) 3_455 1_565 ?
Se3 Cu5 Cu3 123.4(5) . 1_565 ?
Se3 Cu5 Cu3 118.7(5) 5_556 1_565 ?
Cu5 Cu5 Cu3 161.3(5) 5_556 1_565 ?
Cu4 Cu5 Cu3 39.4(12) 7_556 5_566 ?
Cu4 Cu5 Cu3 53.0(13) 3_455 5_566 ?
Cu5 Cu5 Cu3 18.7(5) 5_566 5_566 ?
Cu3 Cu5 Cu3 126.7(14) 5_556 5_566 ?
Cu3 Cu5 Cu3 164.0(5) . 5_566 ?
Se1 Cu5 Cu3 91.0(6) 7_556 5_566 ?
Se1 Cu5 Cu3 54.8(6) 3_455 5_566 ?
Se3 Cu5 Cu3 118.7(5) . 5_566 ?
Se3 Cu5 Cu3 123.4(5) 5_556 5_566 ?
Cu5 Cu5 Cu3 161.3(5) 5_556 5_566 ?
Cu3 Cu5 Cu3 37.3(11) 1_565 5_566 ?

_refine_diff_density_max         2.080
_refine_diff_density_min         -1.449
_refine_diff_density_rms         0.333



####################################################################### 
# 
# 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_CF215A_K3_350
_database_code_depnum_ccdc_archive 'CCDC 2174613'
loop_
_audit_author_name
_audit_author_address
'Prof. Dr. Oliver Oeckler'
;University Leipzig
Germany
;
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag0.80 Bi10.80 Cu2.80 Se18'
_chemical_formula_weight         3942.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3240 0.8257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se 0.2367 1.4831 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -1.6473 0.7167 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -1.3494 7.2566 '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                   13.790(3)
_cell_length_b                   4.1971(8)
_cell_length_c                   15.412(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.58(3)
_cell_angle_gamma                90
_cell_volume                     879.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    623(2)
_cell_measurement_reflns_used    10801
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      23.63

_exptl_crystal_description       'irregular polyhedron'
_exptl_crystal_colour            'metallic dark gray'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.443
_exptl_crystal_F_000             1627
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    40.423
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0110
_exptl_absorpt_correction_T_max  0.5801
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      623(2)
_diffrn_radiation_wavelength     0.56083
_diffrn_radiation_type           AgK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4795
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.115
_diffrn_reflns_theta_max         20.500
_diffrn_reflns_theta_full        19.664
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1012
_reflns_number_gt                581
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0644P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00130(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1012
_refine_ls_number_parameters     72
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.004
_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 0.45138(10) 0.000000 0.18902(10) 0.0463(6) Uani 0.943(3) 2 d S T P . .
Bi2 Bi 0.15163(11) 0.000000 0.06460(16) 0.0429(6) Uani 0.757(3) 2 d S T P . .
Ag2 Ag 0.15163(11) 0.000000 0.06460(16) 0.0429(6) Uani 0.200(0) 2 d S T P . .
Cu2 Cu 0.150(7) 0.000000 0.020(8) 0.02(3) Uiso 0.043(3) 2 d S . P . .
Bi3 Bi 0.24351(12) 0.000000 0.62223(11) 0.0598(6) Uani 1 2 d S T P . .
Se1 Se 0.4010(3) 0.000000 0.3575(3) 0.0467(10) Uani 1 2 d S T P . .
Se2 Se 0.7929(3) 0.000000 0.1242(3) 0.0480(10) Uani 1 2 d S T P . .
Se3 Se 0.1376(2) 0.000000 0.4561(2) 0.0362(8) Uani 1 2 d S T P . .
Se4 Se 0.0937(2) 0.000000 0.2308(2) 0.0408(9) Uani 1 2 d S T P . .
Se5 Se 0.000000 0.500000 0.000000 0.0344(11) Uani 1 4 d S T P . .
Cu3 Cu -0.016(7) 0.000000 0.438(7) 0.13(3) Uiso 0.091(8) 2 d S . P . .
Cu4 Cu 0.462(4) 0.000000 0.532(4) 0.091(18) Uiso 0.160(8) 2 d S . P . .
Cu5 Cu 0.000000 0.331(8) 0.500000 0.078(8) Uiso 0.243(8) 2 d S . P . .
Cu6 Cu 0.495(4) 0.000000 0.510(3) 0.030(8) Uiso 0.163(8) 2 d S . 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 Se1 2.797(4) . ?
Bi1 Se4 2.872(3) 3 ?
Bi1 Se4 2.872(3) 3_545 ?
Bi1 Se2 3.074(3) 3_445 ?
Bi1 Se2 3.074(3) 3_455 ?
Bi1 Se5 3.0961(16) 3_545 ?
Bi2 Cu2 0.68(11) . ?
Bi2 Se4 2.807(4) . ?
Bi2 Se2 2.906(3) 3_455 ?
Bi2 Se2 2.906(3) 3_445 ?
Bi2 Se5 3.0124(13) 1_545 ?
Bi2 Se5 3.0124(13) . ?
Bi2 Se2 3.129(5) 5_655 ?
Cu2 Se2 2.48(11) 5_655 ?
Cu2 Se5 2.93(6) 1_545 ?
Cu2 Se5 2.93(6) . ?
Bi3 Se3 2.729(4) . ?
Bi3 Se1 2.946(3) 7_546 ?
Bi3 Se1 2.946(3) 7_556 ?
Bi3 Se3 3.034(2) 7_556 ?
Bi3 Se3 3.034(2) 7_546 ?
Bi3 Cu3 3.12(10) 5_556 ?
Se1 Cu6 2.29(5) 5_656 ?
Se1 Cu4 2.33(6) 5_656 ?
Se1 Cu5 2.488(10) 7_556 ?
Se1 Cu5 2.488(10) 3_545 ?
Se1 Cu6 2.49(5) . ?
Se1 Cu3 2.60(7) 3 ?
Se1 Cu3 2.60(6) 3_545 ?
Se1 Cu4 2.68(6) . ?
Se3 Cu3 2.09(10) . ?
Se3 Cu4 2.53(3) 7_546 ?
Se3 Cu4 2.53(3) 7_556 ?
Se3 Cu3 2.53(10) 5_556 ?
Se3 Cu5 2.535(18) . ?
Se3 Cu5 2.535(19) 5_556 ?
Se3 Cu6 2.89(4) 7_546 ?
Se3 Cu6 2.89(4) 7_556 ?
Cu3 Cu5 1.68(6) . ?
Cu3 Cu5 1.68(6) 5_556 ?
Cu3 Cu3 1.9(2) 5_556 ?
Cu3 Cu6 2.25(4) 7_556 ?
Cu3 Cu6 2.25(4) 7_546 ?
Cu3 Cu4 2.25(4) 7_556 ?
Cu3 Cu4 2.25(4) 7_546 ?
Cu3 Cu6 2.37(5) 3_455 ?
Cu3 Cu6 2.37(5) 3_445 ?
Cu3 Cu4 2.60(7) 3_455 ?
Cu4 Cu6 0.61(5) . ?
Cu4 Cu6 0.95(9) 5_656 ?
Cu4 Cu5 1.05(4) 7_556 ?
Cu4 Cu5 1.05(4) 3_545 ?
Cu4 Cu4 1.56(10) 5_656 ?
Cu5 Cu6 0.73(3) 3_455 ?
Cu5 Cu6 0.73(3) 7_556 ?
Cu5 Cu5 1.42(7) 5_566 ?
Cu5 Cu5 2.78(7) 5_556 ?
Cu6 Cu6 0.36(10) 5_656 ?

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
Se1 Bi1 Se4 93.32(10) . 3 ?
Se1 Bi1 Se4 93.32(10) . 3_545 ?
Se4 Bi1 Se4 93.89(11) 3 3_545 ?
Se1 Bi1 Se2 91.65(10) . 3_445 ?
Se4 Bi1 Se2 173.63(11) 3 3_445 ?
Se4 Bi1 Se2 89.79(7) 3_545 3_445 ?
Se1 Bi1 Se2 91.65(10) . 3_455 ?
Se4 Bi1 Se2 89.79(7) 3 3_455 ?
Se4 Bi1 Se2 173.63(11) 3_545 3_455 ?
Se2 Bi1 Se2 86.10(10) 3_445 3_455 ?
Se1 Bi1 Se5 178.15(9) . 3_545 ?
Se4 Bi1 Se5 87.93(8) 3 3_545 ?
Se4 Bi1 Se5 87.93(8) 3_545 3_545 ?
Se2 Bi1 Se5 87.00(9) 3_445 3_545 ?
Se2 Bi1 Se5 87.00(9) 3_455 3_545 ?
Cu2 Bi2 Se4 162(8) . . ?
Cu2 Bi2 Se2 103(5) . 3_455 ?
Se4 Bi2 Se2 89.40(11) . 3_455 ?
Cu2 Bi2 Se2 103(5) . 3_445 ?
Se4 Bi2 Se2 89.40(11) . 3_445 ?
Se2 Bi2 Se2 92.44(12) 3_455 3_445 ?
Cu2 Bi2 Se5 76(5) . 1_545 ?
Se4 Bi2 Se5 90.81(7) . 1_545 ?
Se2 Bi2 Se5 177.93(8) 3_455 1_545 ?
Se2 Bi2 Se5 89.62(5) 3_445 1_545 ?
Cu2 Bi2 Se5 76(5) . . ?
Se4 Bi2 Se5 90.81(7) . . ?
Se2 Bi2 Se5 89.62(5) 3_455 . ?
Se2 Bi2 Se5 177.93(8) 3_445 . ?
Se5 Bi2 Se5 88.31(5) 1_545 . ?
Cu2 Bi2 Se2 16(8) . 5_655 ?
Se4 Bi2 Se2 177.64(11) . 5_655 ?
Se2 Bi2 Se2 92.23(11) 3_455 5_655 ?
Se2 Bi2 Se2 92.23(11) 3_445 5_655 ?
Se5 Bi2 Se2 87.49(7) 1_545 5_655 ?
Se5 Bi2 Se2 87.49(7) . 5_655 ?
Bi2 Cu2 Se2 160(10) . 5_655 ?
Bi2 Cu2 Se5 91(6) . 1_545 ?
Se2 Cu2 Se5 103(3) 5_655 1_545 ?
Bi2 Cu2 Se5 91(6) . . ?
Se2 Cu2 Se5 103(3) 5_655 . ?
Se5 Cu2 Se5 92(3) 1_545 . ?
Se3 Bi3 Se1 80.44(10) . 7_546 ?
Se3 Bi3 Se1 80.44(10) . 7_556 ?
Se1 Bi3 Se1 90.85(10) 7_546 7_556 ?
Se3 Bi3 Se3 82.35(10) . 7_556 ?
Se1 Bi3 Se3 162.67(12) 7_546 7_556 ?
Se1 Bi3 Se3 88.23(6) 7_556 7_556 ?
Se3 Bi3 Se3 82.35(10) . 7_546 ?
Se1 Bi3 Se3 88.23(6) 7_546 7_546 ?
Se1 Bi3 Se3 162.67(12) 7_556 7_546 ?
Se3 Bi3 Se3 87.53(9) 7_556 7_546 ?
Se3 Bi3 Cu3 50.8(19) . 5_556 ?
Se1 Bi3 Cu3 50.7(7) 7_546 5_556 ?
Se1 Bi3 Cu3 50.7(7) 7_556 5_556 ?
Se3 Bi3 Cu3 117.8(12) 7_556 5_556 ?
Se3 Bi3 Cu3 117.8(12) 7_546 5_556 ?
Cu6 Se1 Cu4 15.1(13) 5_656 5_656 ?
Cu6 Se1 Cu5 16.9(7) 5_656 7_556 ?
Cu4 Se1 Cu5 24.9(9) 5_656 7_556 ?
Cu6 Se1 Cu5 16.9(7) 5_656 3_545 ?
Cu4 Se1 Cu5 24.9(9) 5_656 3_545 ?
Cu5 Se1 Cu5 33.0(15) 7_556 3_545 ?
Cu6 Se1 Cu6 7(3) 5_656 . ?
Cu4 Se1 Cu6 22(2) 5_656 . ?
Cu5 Se1 Cu6 16.9(7) 7_556 . ?
Cu5 Se1 Cu6 16.9(7) 3_545 . ?
Cu6 Se1 Cu3 54(2) 5_656 3 ?
Cu4 Se1 Cu3 54.0(19) 5_656 3 ?
Cu5 Se1 Cu3 39(2) 7_556 3 ?
Cu5 Se1 Cu3 71(2) 3_545 3 ?
Cu6 Se1 Cu3 55(2) . 3 ?
Cu6 Se1 Cu3 54(2) 5_656 3_545 ?
Cu4 Se1 Cu3 54.0(19) 5_656 3_545 ?
Cu5 Se1 Cu3 71(2) 7_556 3_545 ?
Cu5 Se1 Cu3 39(2) 3_545 3_545 ?
Cu6 Se1 Cu3 55(2) . 3_545 ?
Cu3 Se1 Cu3 107(4) 3 3_545 ?
Cu6 Se1 Cu4 20(2) 5_656 . ?
Cu4 Se1 Cu4 35(2) 5_656 . ?
Cu5 Se1 Cu4 23.1(7) 7_556 . ?
Cu5 Se1 Cu4 23.1(7) 3_545 . ?
Cu6 Se1 Cu4 12.9(12) . . ?
Cu3 Se1 Cu4 59(2) 3 . ?
Cu3 Se1 Cu4 59(2) 3_545 . ?
Cu6 Se1 Bi1 127.7(13) 5_656 . ?
Cu4 Se1 Bi1 112.5(13) 5_656 . ?
Cu5 Se1 Bi1 129.4(2) 7_556 . ?
Cu5 Se1 Bi1 129.4(2) 3_545 . ?
Cu6 Se1 Bi1 135.0(12) . . ?
Cu3 Se1 Bi1 106(2) 3 . ?
Cu3 Se1 Bi1 106(2) 3_545 . ?
Cu4 Se1 Bi1 147.9(11) . . ?
Cu6 Se1 Bi3 103.9(9) 5_656 7_546 ?
Cu4 Se1 Bi3 113.8(8) 5_656 7_546 ?
Cu5 Se1 Bi3 113.0(5) 7_556 7_546 ?
Cu5 Se1 Bi3 89.2(6) 3_545 7_546 ?
Cu6 Se1 Bi3 98.9(8) . 7_546 ?
Cu3 Se1 Bi3 141(2) 3 7_546 ?
Cu3 Se1 Bi3 68(2) 3_545 7_546 ?
Cu4 Se1 Bi3 89.9(8) . 7_546 ?
Bi1 Se1 Bi3 112.04(11) . 7_546 ?
Cu6 Se1 Bi3 103.9(9) 5_656 7_556 ?
Cu4 Se1 Bi3 113.8(8) 5_656 7_556 ?
Cu5 Se1 Bi3 89.2(5) 7_556 7_556 ?
Cu5 Se1 Bi3 113.0(5) 3_545 7_556 ?
Cu6 Se1 Bi3 98.9(8) . 7_556 ?
Cu3 Se1 Bi3 68(2) 3 7_556 ?
Cu3 Se1 Bi3 141(2) 3_545 7_556 ?
Cu4 Se1 Bi3 89.9(8) . 7_556 ?
Bi1 Se1 Bi3 112.04(11) . 7_556 ?
Bi3 Se1 Bi3 90.84(10) 7_546 7_556 ?
Cu2 Se2 Bi2 90.7(16) 5_655 3_545 ?
Cu2 Se2 Bi2 90.7(16) 5_655 3 ?
Bi2 Se2 Bi2 92.44(12) 3_545 3 ?
Cu2 Se2 Bi1 88.7(17) 5_655 3 ?
Bi2 Se2 Bi1 176.78(10) 3_545 3 ?
Bi2 Se2 Bi1 90.73(4) 3 3 ?
Cu2 Se2 Bi1 88.7(17) 5_655 3_545 ?
Bi2 Se2 Bi1 90.73(4) 3_545 3_545 ?
Bi2 Se2 Bi1 176.78(10) 3 3_545 ?
Bi1 Se2 Bi1 86.10(10) 3 3_545 ?
Cu2 Se2 Bi2 4(2) 5_655 5_655 ?
Bi2 Se2 Bi2 87.77(11) 3_545 5_655 ?
Bi2 Se2 Bi2 87.77(11) 3 5_655 ?
Bi1 Se2 Bi2 91.82(9) 3 5_655 ?
Bi1 Se2 Bi2 91.82(9) 3_545 5_655 ?
Cu3 Se3 Cu4 57.4(11) . 7_546 ?
Cu3 Se3 Cu4 57.4(11) . 7_556 ?
Cu4 Se3 Cu4 112.1(19) 7_546 7_556 ?
Cu3 Se3 Cu3 47(5) . 5_556 ?
Cu4 Se3 Cu3 61.8(13) 7_546 5_556 ?
Cu4 Se3 Cu3 61.8(13) 7_556 5_556 ?
Cu3 Se3 Cu5 41.3(16) . . ?
Cu4 Se3 Cu5 89.8(13) 7_546 . ?
Cu4 Se3 Cu5 24.0(10) 7_556 . ?
Cu3 Se3 Cu5 38.8(13) 5_556 . ?
Cu3 Se3 Cu5 41.3(16) . 5_556 ?
Cu4 Se3 Cu5 24.0(10) 7_546 5_556 ?
Cu4 Se3 Cu5 89.8(13) 7_556 5_556 ?
Cu3 Se3 Cu5 38.8(13) 5_556 5_556 ?
Cu5 Se3 Cu5 66.6(13) . 5_556 ?
Cu3 Se3 Bi3 120(3) . . ?
Cu4 Se3 Bi3 98.1(13) 7_546 . ?
Cu4 Se3 Bi3 98.1(13) 7_556 . ?
Cu3 Se3 Bi3 73(2) 5_556 . ?
Cu5 Se3 Bi3 93.25(10) . . ?
Cu5 Se3 Bi3 93.25(10) 5_556 . ?
Cu3 Se3 Cu6 50.7(13) . 7_546 ?
Cu4 Se3 Cu6 10.5(10) 7_546 7_546 ?
Cu4 Se3 Cu6 102.9(15) 7_556 7_546 ?
Cu3 Se3 Cu6 51.4(12) 5_556 7_546 ?
Cu5 Se3 Cu6 80.0(11) . 7_546 ?
Cu5 Se3 Cu6 13.6(8) 5_556 7_546 ?
Bi3 Se3 Cu6 94.9(10) . 7_546 ?
Cu3 Se3 Cu6 50.7(12) . 7_556 ?
Cu4 Se3 Cu6 102.9(15) 7_546 7_556 ?
Cu4 Se3 Cu6 10.5(10) 7_556 7_556 ?
Cu3 Se3 Cu6 51.4(12) 5_556 7_556 ?
Cu5 Se3 Cu6 13.6(8) . 7_556 ?
Cu5 Se3 Cu6 80.0(11) 5_556 7_556 ?
Bi3 Se3 Cu6 94.9(10) . 7_556 ?
Cu6 Se3 Cu6 93.3(15) 7_546 7_556 ?
Cu3 Se3 Bi3 123.3(16) . 7_556 ?
Cu4 Se3 Bi3 159.8(12) 7_546 7_556 ?
Cu4 Se3 Bi3 77.9(10) 7_556 7_556 ?
Cu3 Se3 Bi3 135.8(3) 5_556 7_556 ?
Cu5 Se3 Bi3 101.8(6) . 7_556 ?
Cu5 Se3 Bi3 164.6(5) 5_556 7_556 ?
Bi3 Se3 Bi3 97.65(10) . 7_556 ?
Cu6 Se3 Bi3 167.1(10) 7_546 7_556 ?
Cu6 Se3 Bi3 88.2(8) 7_556 7_556 ?
Cu3 Se3 Bi3 123.3(16) . 7_546 ?
Cu4 Se3 Bi3 77.9(10) 7_546 7_546 ?
Cu4 Se3 Bi3 159.8(12) 7_556 7_546 ?
Cu3 Se3 Bi3 135.8(3) 5_556 7_546 ?
Cu5 Se3 Bi3 164.6(5) . 7_546 ?
Cu5 Se3 Bi3 101.8(6) 5_556 7_546 ?
Bi3 Se3 Bi3 97.65(10) . 7_546 ?
Cu6 Se3 Bi3 88.2(8) 7_546 7_546 ?
Cu6 Se3 Bi3 167.1(10) 7_556 7_546 ?
Bi3 Se3 Bi3 87.53(9) 7_556 7_546 ?
Bi2 Se4 Bi1 94.77(10) . 3_445 ?
Bi2 Se4 Bi1 94.77(10) . 3_455 ?
Bi1 Se4 Bi1 93.89(11) 3_445 3_455 ?
Cu2 Se5 Cu2 180.0 5 1_565 ?
Cu2 Se5 Cu2 92(3) 5 5_565 ?
Cu2 Se5 Cu2 88(3) 1_565 5_565 ?
Cu2 Se5 Cu2 88(3) 5 . ?
Cu2 Se5 Cu2 92(3) 1_565 . ?
Cu2 Se5 Cu2 180.0 5_565 . ?
Cu2 Se5 Bi2 13(2) 5 5 ?
Cu2 Se5 Bi2 167(2) 1_565 5 ?
Cu2 Se5 Bi2 91.4(14) 5_565 5 ?
Cu2 Se5 Bi2 88.6(14) . 5 ?
Cu2 Se5 Bi2 167(2) 5 1_565 ?
Cu2 Se5 Bi2 13(2) 1_565 1_565 ?
Cu2 Se5 Bi2 88.6(14) 5_565 1_565 ?
Cu2 Se5 Bi2 91.4(14) . 1_565 ?
Bi2 Se5 Bi2 180.00(9) 5 1_565 ?
Cu2 Se5 Bi2 91.4(14) 5 5_565 ?
Cu2 Se5 Bi2 88.6(14) 1_565 5_565 ?
Cu2 Se5 Bi2 13(2) 5_565 5_565 ?
Cu2 Se5 Bi2 167(2) . 5_565 ?
Bi2 Se5 Bi2 88.32(5) 5 5_565 ?
Bi2 Se5 Bi2 91.68(5) 1_565 5_565 ?
Cu2 Se5 Bi2 88.6(14) 5 . ?
Cu2 Se5 Bi2 91.4(14) 1_565 . ?
Cu2 Se5 Bi2 167(2) 5_565 . ?
Cu2 Se5 Bi2 13(2) . . ?
Bi2 Se5 Bi2 91.68(5) 5 . ?
Bi2 Se5 Bi2 88.32(5) 1_565 . ?
Bi2 Se5 Bi2 180.0 5_565 . ?
Cu2 Se5 Bi1 81(2) 5 3_455 ?
Cu2 Se5 Bi1 99(2) 1_565 3_455 ?
Cu2 Se5 Bi1 81(2) 5_565 3_455 ?
Cu2 Se5 Bi1 99(2) . 3_455 ?
Bi2 Se5 Bi1 93.66(5) 5 3_455 ?
Bi2 Se5 Bi1 86.34(5) 1_565 3_455 ?
Bi2 Se5 Bi1 93.66(5) 5_565 3_455 ?
Bi2 Se5 Bi1 86.34(5) . 3_455 ?
Cu2 Se5 Bi1 99(2) 5 7 ?
Cu2 Se5 Bi1 81(2) 1_565 7 ?
Cu2 Se5 Bi1 99(2) 5_565 7 ?
Cu2 Se5 Bi1 81(2) . 7 ?
Bi2 Se5 Bi1 86.34(5) 5 7 ?
Bi2 Se5 Bi1 93.66(5) 1_565 7 ?
Bi2 Se5 Bi1 86.34(5) 5_565 7 ?
Bi2 Se5 Bi1 93.66(5) . 7 ?
Bi1 Se5 Bi1 180.0 3_455 7 ?
Cu5 Cu3 Cu5 111(6) . 5_556 ?
Cu5 Cu3 Cu3 56(3) . 5_556 ?
Cu5 Cu3 Cu3 56(3) 5_556 5_556 ?
Cu5 Cu3 Se3 84(4) . . ?
Cu5 Cu3 Se3 84(4) 5_556 . ?
Cu3 Cu3 Se3 79(6) 5_556 . ?
Cu5 Cu3 Cu6 13.7(13) . 7_556 ?
Cu5 Cu3 Cu6 125(6) 5_556 7_556 ?
Cu3 Cu3 Cu6 69(3) 5_556 7_556 ?
Se3 Cu3 Cu6 83(3) . 7_556 ?
Cu5 Cu3 Cu6 125(6) . 7_546 ?
Cu5 Cu3 Cu6 13.7(13) 5_556 7_546 ?
Cu3 Cu3 Cu6 69(3) 5_556 7_546 ?
Se3 Cu3 Cu6 83(3) . 7_546 ?
Cu6 Cu3 Cu6 138(6) 7_556 7_546 ?
Cu5 Cu3 Cu4 26.3(14) . 7_556 ?
Cu5 Cu3 Cu4 130(6) 5_556 7_556 ?
Cu3 Cu3 Cu4 77(4) 5_556 7_556 ?
Se3 Cu3 Cu4 71(3) . 7_556 ?
Cu6 Cu3 Cu4 15.6(14) 7_556 7_556 ?
Cu6 Cu3 Cu4 141(5) 7_546 7_556 ?
Cu5 Cu3 Cu4 130(6) . 7_546 ?
Cu5 Cu3 Cu4 26.3(14) 5_556 7_546 ?
Cu3 Cu3 Cu4 77(4) 5_556 7_546 ?
Se3 Cu3 Cu4 71(3) . 7_546 ?
Cu6 Cu3 Cu4 141(5) 7_556 7_546 ?
Cu6 Cu3 Cu4 15.6(14) 7_546 7_546 ?
Cu4 Cu3 Cu4 138(6) 7_556 7_546 ?
Cu5 Cu3 Cu6 7.2(15) . 3_455 ?
Cu5 Cu3 Cu6 118(5) 5_556 3_455 ?
Cu3 Cu3 Cu6 62(3) 5_556 3_455 ?
Se3 Cu3 Cu6 87(3) . 3_455 ?
Cu6 Cu3 Cu6 8(2) 7_556 3_455 ?
Cu6 Cu3 Cu6 132(5) 7_546 3_455 ?
Cu4 Cu3 Cu6 24(2) 7_556 3_455 ?
Cu4 Cu3 Cu6 137(6) 7_546 3_455 ?
Cu5 Cu3 Cu6 118(5) . 3_445 ?
Cu5 Cu3 Cu6 7.2(15) 5_556 3_445 ?
Cu3 Cu3 Cu6 62(3) 5_556 3_445 ?
Se3 Cu3 Cu6 87(3) . 3_445 ?
Cu6 Cu3 Cu6 132(5) 7_556 3_445 ?
Cu6 Cu3 Cu6 8(2) 7_546 3_445 ?
Cu4 Cu3 Cu6 137(6) 7_556 3_445 ?
Cu4 Cu3 Cu6 24(2) 7_546 3_445 ?
Cu6 Cu3 Cu6 125(5) 3_455 3_445 ?
Cu5 Cu3 Se3 71(3) . 5_556 ?
Cu5 Cu3 Se3 71(3) 5_556 5_556 ?
Cu3 Cu3 Se3 54(5) 5_556 5_556 ?
Se3 Cu3 Se3 133(5) . 5_556 ?
Cu6 Cu3 Se3 80(3) 7_556 5_556 ?
Cu6 Cu3 Se3 80(3) 7_546 5_556 ?
Cu4 Cu3 Se3 96(3) 7_556 5_556 ?
Cu4 Cu3 Se3 96(3) 7_546 5_556 ?
Cu6 Cu3 Se3 72(2) 3_455 5_556 ?
Cu6 Cu3 Se3 72(2) 3_445 5_556 ?
Cu5 Cu3 Cu4 14.3(17) . 3_455 ?
Cu5 Cu3 Cu4 111(5) 5_556 3_455 ?
Cu3 Cu3 Cu4 58(2) 5_556 3_455 ?
Se3 Cu3 Cu4 98(3) . 3_455 ?
Cu6 Cu3 Cu4 21(2) 7_556 3_455 ?
Cu6 Cu3 Cu4 125(5) 7_546 3_455 ?
Cu4 Cu3 Cu4 37(3) 7_556 3_455 ?
Cu4 Cu3 Cu4 135(5) 7_546 3_455 ?
Cu6 Cu3 Cu4 13.1(12) 3_455 3_455 ?
Cu6 Cu3 Cu4 117(4) 3_445 3_455 ?
Se3 Cu3 Cu4 59(2) 5_556 3_455 ?
Cu6 Cu4 Cu6 9(9) . 5_656 ?
Cu6 Cu4 Cu5 43(3) . 7_556 ?
Cu6 Cu4 Cu5 42(3) 5_656 7_556 ?
Cu6 Cu4 Cu5 43(3) . 3_545 ?
Cu6 Cu4 Cu5 42(3) 5_656 3_545 ?
Cu5 Cu4 Cu5 85(5) 7_556 3_545 ?
Cu6 Cu4 Cu4 6(6) . 5_656 ?
Cu6 Cu4 Cu4 4(4) 5_656 5_656 ?
Cu5 Cu4 Cu4 42(3) 7_556 5_656 ?
Cu5 Cu4 Cu4 42(3) 3_545 5_656 ?
Cu6 Cu4 Cu3 82(4) . 7_556 ?
Cu6 Cu4 Cu3 85(3) 5_656 7_556 ?
Cu5 Cu4 Cu3 45(3) 7_556 7_556 ?
Cu5 Cu4 Cu3 123(5) 3_545 7_556 ?
Cu4 Cu4 Cu3 84(3) 5_656 7_556 ?
Cu6 Cu4 Cu3 82(4) . 7_546 ?
Cu6 Cu4 Cu3 85(3) 5_656 7_546 ?
Cu5 Cu4 Cu3 123(5) 7_556 7_546 ?
Cu5 Cu4 Cu3 45(3) 3_545 7_546 ?
Cu4 Cu4 Cu3 84(3) 5_656 7_546 ?
Cu3 Cu4 Cu3 138(6) 7_556 7_546 ?
Cu6 Cu4 Se1 79(9) . 5_656 ?
Cu6 Cu4 Se1 88(4) 5_656 5_656 ?
Cu5 Cu4 Se1 86(3) 7_556 5_656 ?
Cu5 Cu4 Se1 86(3) 3_545 5_656 ?
Cu4 Cu4 Se1 85(4) 5_656 5_656 ?
Cu3 Cu4 Se1 69(3) 7_556 5_656 ?
Cu3 Cu4 Se1 69(3) 7_546 5_656 ?
Cu6 Cu4 Se3 120(3) . 7_546 ?
Cu6 Cu4 Se3 117.5(16) 5_656 7_546 ?
Cu5 Cu4 Se3 156(4) 7_556 7_546 ?
Cu5 Cu4 Se3 78.3(19) 3_545 7_546 ?
Cu4 Cu4 Se3 118.7(19) 5_656 7_546 ?
Cu3 Cu4 Se3 157(4) 7_556 7_546 ?
Cu3 Cu4 Se3 51(2) 7_546 7_546 ?
Se1 Cu4 Se3 109.2(15) 5_656 7_546 ?
Cu6 Cu4 Se3 120(3) . 7_556 ?
Cu6 Cu4 Se3 117.5(16) 5_656 7_556 ?
Cu5 Cu4 Se3 78.3(19) 7_556 7_556 ?
Cu5 Cu4 Se3 156(4) 3_545 7_556 ?
Cu4 Cu4 Se3 118.7(19) 5_656 7_556 ?
Cu3 Cu4 Se3 51(2) 7_556 7_556 ?
Cu3 Cu4 Se3 157(4) 7_546 7_556 ?
Se1 Cu4 Se3 109.2(15) 5_656 7_556 ?
Se3 Cu4 Se3 112.1(19) 7_546 7_556 ?
Cu6 Cu4 Cu3 62(4) . 3_545 ?
Cu6 Cu4 Cu3 58(2) 5_656 3_545 ?
Cu5 Cu4 Cu3 100(4) 7_556 3_545 ?
Cu5 Cu4 Cu3 23(3) 3_545 3_545 ?
Cu4 Cu4 Cu3 59(2) 5_656 3_545 ?
Cu3 Cu4 Cu3 143(3) 7_556 3_545 ?
Cu3 Cu4 Cu3 45(5) 7_546 3_545 ?
Se1 Cu4 Cu3 105(3) 5_656 3_545 ?
Se3 Cu4 Cu3 59.2(19) 7_546 3_545 ?
Se3 Cu4 Cu3 146(3) 7_556 3_545 ?
Cu6 Cu4 Cu3 62(4) . 3 ?
Cu6 Cu4 Cu3 58(2) 5_656 3 ?
Cu5 Cu4 Cu3 23(3) 7_556 3 ?
Cu5 Cu4 Cu3 100(4) 3_545 3 ?
Cu4 Cu4 Cu3 59(2) 5_656 3 ?
Cu3 Cu4 Cu3 45(5) 7_556 3 ?
Cu3 Cu4 Cu3 143(3) 7_546 3 ?
Se1 Cu4 Cu3 105(3) 5_656 3 ?
Se3 Cu4 Cu3 146(3) 7_546 3 ?
Se3 Cu4 Cu3 59.2(19) 7_556 3 ?
Cu3 Cu4 Cu3 108(4) 3_545 3 ?
Cu6 Cu5 Cu6 29(8) 3_455 7_556 ?
Cu6 Cu5 Cu4 61(6) 3_455 7_556 ?
Cu6 Cu5 Cu4 34(3) 7_556 7_556 ?
Cu6 Cu5 Cu4 34(3) 3_455 3_455 ?
Cu6 Cu5 Cu4 61(6) 7_556 3_455 ?
Cu4 Cu5 Cu4 95(5) 7_556 3_455 ?
Cu6 Cu5 Cu5 14(4) 3_455 5_566 ?
Cu6 Cu5 Cu5 14(4) 7_556 5_566 ?
Cu4 Cu5 Cu5 48(3) 7_556 5_566 ?
Cu4 Cu5 Cu5 48(3) 3_455 5_566 ?
Cu6 Cu5 Cu3 133(5) 3_455 5_556 ?
Cu6 Cu5 Cu3 156(5) 7_556 5_556 ?
Cu4 Cu5 Cu3 142(5) 7_556 5_556 ?
Cu4 Cu5 Cu3 109(4) 3_455 5_556 ?
Cu5 Cu5 Cu3 146(3) 5_566 5_556 ?
Cu6 Cu5 Cu3 156(5) 3_455 . ?
Cu6 Cu5 Cu3 133(5) 7_556 . ?
Cu4 Cu5 Cu3 109(4) 7_556 . ?
Cu4 Cu5 Cu3 142(5) 3_455 . ?
Cu5 Cu5 Cu3 146(3) 5_566 . ?
Cu3 Cu5 Cu3 69(6) 5_556 . ?
Cu6 Cu5 Se1 66(4) 3_455 7_556 ?
Cu6 Cu5 Se1 82(4) 7_556 7_556 ?
Cu4 Cu5 Se1 89(3) 7_556 7_556 ?
Cu4 Cu5 Se1 69(3) 3_455 7_556 ?
Cu5 Cu5 Se1 73.5(7) 5_566 7_556 ?
Cu3 Cu5 Se1 74(3) 5_556 7_556 ?
Cu3 Cu5 Se1 138(4) . 7_556 ?
Cu6 Cu5 Se1 82(4) 3_455 3_455 ?
Cu6 Cu5 Se1 66(4) 7_556 3_455 ?
Cu4 Cu5 Se1 69(3) 7_556 3_455 ?
Cu4 Cu5 Se1 89(3) 3_455 3_455 ?
Cu5 Cu5 Se1 73.5(7) 5_566 3_455 ?
Cu3 Cu5 Se1 138(4) 5_556 3_455 ?
Cu3 Cu5 Se1 74(3) . 3_455 ?
Se1 Cu5 Se1 147.0(15) 7_556 3_455 ?
Cu6 Cu5 Se3 134(5) 3_455 . ?
Cu6 Cu5 Se3 112(4) 7_556 . ?
Cu4 Cu5 Se3 78(2) 7_556 . ?
Cu4 Cu5 Se3 162(3) 3_455 . ?
Cu5 Cu5 Se3 123.3(6) 5_566 . ?
Cu3 Cu5 Se3 71(3) 5_556 . ?
Cu3 Cu5 Se3 55(3) . . ?
Se1 Cu5 Se3 93.8(2) 7_556 . ?
Se1 Cu5 Se3 104.2(3) 3_455 . ?
Cu6 Cu5 Se3 112(4) 3_455 5_556 ?
Cu6 Cu5 Se3 134(4) 7_556 5_556 ?
Cu4 Cu5 Se3 162(3) 7_556 5_556 ?
Cu4 Cu5 Se3 78(2) 3_455 5_556 ?
Cu5 Cu5 Se3 123.3(6) 5_566 5_556 ?
Cu3 Cu5 Se3 55(3) 5_556 5_556 ?
Cu3 Cu5 Se3 71(3) . 5_556 ?
Se1 Cu5 Se3 104.2(3) 7_556 5_556 ?
Se1 Cu5 Se3 93.8(2) 3_455 5_556 ?
Se3 Cu5 Se3 113.4(13) . 5_556 ?
Cu6 Cu5 Cu5 166(4) 3_455 5_556 ?
Cu6 Cu5 Cu5 166(4) 7_556 5_556 ?
Cu4 Cu5 Cu5 132(3) 7_556 5_556 ?
Cu4 Cu5 Cu5 132(3) 3_455 5_556 ?
Cu5 Cu5 Cu5 180.00(3) 5_566 5_556 ?
Cu3 Cu5 Cu5 34(3) 5_556 5_556 ?
Cu3 Cu5 Cu5 34(3) . 5_556 ?
Se1 Cu5 Cu5 106.5(7) 7_556 5_556 ?
Se1 Cu5 Cu5 106.5(7) 3_455 5_556 ?
Se3 Cu5 Cu5 56.7(6) . 5_556 ?
Se3 Cu5 Cu5 56.7(6) 5_556 5_556 ?
Cu6 Cu6 Cu4 155(10) 5_656 . ?
Cu6 Cu6 Cu5 76(4) 5_656 3_545 ?
Cu4 Cu6 Cu5 103(4) . 3_545 ?
Cu6 Cu6 Cu5 76(4) 5_656 7_556 ?
Cu4 Cu6 Cu5 103(4) . 7_556 ?
Cu5 Cu6 Cu5 151(8) 3_545 7_556 ?
Cu6 Cu6 Cu4 16(10) 5_656 5_656 ?
Cu4 Cu6 Cu4 171(9) . 5_656 ?
Cu5 Cu6 Cu4 76(4) 3_545 5_656 ?
Cu5 Cu6 Cu4 76(4) 7_556 5_656 ?
Cu6 Cu6 Cu3 105(5) 5_656 7_556 ?
Cu4 Cu6 Cu3 82(4) . 7_556 ?
Cu5 Cu6 Cu3 166(6) 3_545 7_556 ?
Cu5 Cu6 Cu3 33(4) 7_556 7_556 ?
Cu4 Cu6 Cu3 101(3) 5_656 7_556 ?
Cu6 Cu6 Cu3 105(5) 5_656 7_546 ?
Cu4 Cu6 Cu3 82(4) . 7_546 ?
Cu5 Cu6 Cu3 33(4) 3_545 7_546 ?
Cu5 Cu6 Cu3 166(6) 7_556 7_546 ?
Cu4 Cu6 Cu3 101(3) 5_656 7_546 ?
Cu3 Cu6 Cu3 138(6) 7_556 7_546 ?
Cu6 Cu6 Se1 119(10) 5_656 5_656 ?
Cu4 Cu6 Se1 86(9) . 5_656 ?
Cu5 Cu6 Se1 97(4) 3_545 5_656 ?
Cu5 Cu6 Se1 97(4) 7_556 5_656 ?
Cu4 Cu6 Se1 103(4) 5_656 5_656 ?
Cu3 Cu6 Se1 70(3) 7_556 5_656 ?
Cu3 Cu6 Se1 70(3) 7_546 5_656 ?
Cu6 Cu6 Cu3 66(5) 5_656 3_545 ?
Cu4 Cu6 Cu3 105(4) . 3_545 ?
Cu5 Cu6 Cu3 17(4) 3_545 3_545 ?
Cu5 Cu6 Cu3 139(5) 7_556 3_545 ?
Cu4 Cu6 Cu3 71(3) 5_656 3_545 ?
Cu3 Cu6 Cu3 172(2) 7_556 3_545 ?
Cu3 Cu6 Cu3 48(5) 7_546 3_545 ?
Se1 Cu6 Cu3 114(3) 5_656 3_545 ?
Cu6 Cu6 Cu3 66(5) 5_656 3 ?
Cu4 Cu6 Cu3 105(4) . 3 ?
Cu5 Cu6 Cu3 139(5) 3_545 3 ?
Cu5 Cu6 Cu3 17(4) 7_556 3 ?
Cu4 Cu6 Cu3 71(3) 5_656 3 ?
Cu3 Cu6 Cu3 48(5) 7_556 3 ?
Cu3 Cu6 Cu3 172(2) 7_546 3 ?
Se1 Cu6 Cu3 114(3) 5_656 3 ?
Cu3 Cu6 Cu3 125(5) 3_545 3 ?
Cu6 Cu6 Se1 54(10) 5_656 . ?
Cu4 Cu6 Se1 101(9) . . ?
Cu5 Cu6 Se1 82(4) 3_545 . ?
Cu5 Cu6 Se1 82(4) 7_556 . ?
Cu4 Cu6 Se1 69(3) 5_656 . ?
Cu3 Cu6 Se1 111(3) 7_556 . ?
Cu3 Cu6 Se1 111(3) 7_546 . ?
Se1 Cu6 Se1 173(3) 5_656 . ?
Cu3 Cu6 Se1 65(3) 3_545 . ?
Cu3 Cu6 Se1 65(3) 3 . ?
Cu6 Cu6 Se3 120(9) 5_656 7_546 ?
Cu4 Cu6 Se3 49(2) . 7_546 ?
Cu5 Cu6 Se3 55(3) 3_545 7_546 ?
Cu5 Cu6 Se3 146(5) 7_556 7_546 ?
Cu4 Cu6 Se3 127.8(14) 5_656 7_546 ?
Cu3 Cu6 Se3 131(3) 7_556 7_546 ?
Cu3 Cu6 Se3 46(3) 7_546 7_546 ?
Se1 Cu6 Se3 99.2(14) 5_656 7_546 ?
Cu3 Cu6 Se3 57(2) 3_545 7_546 ?
Cu3 Cu6 Se3 137(3) 3 7_546 ?
Se1 Cu6 Se3 85.7(13) . 7_546 ?

_refine_diff_density_max         3.158
_refine_diff_density_min         -1.994
_refine_diff_density_rms         0.454



####################################################################### 
# 
# 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_CF215A_K3_300
_database_code_depnum_ccdc_archive 'CCDC 2088556'
loop_
_audit_author_name
_audit_author_address
'Prof. Dr. Oliver Oeckler'
;University Leipzig
Germany
;
_audit_update_record             
;
2021-06-07 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_CF215A_K3_300       
;
PROBLEM: Check Calcd Resid. Dens.  0.88A   From Bi1             2.73 eA-3
RESPONSE: author's comment: Residual electron densities in this range next to sites occupied by very heavy elements like Bi are not unusual in disordered compounds as displacement ellipsoids cannot perfectly model the disorder. Such residual densities have typically been reported for related compounds. Attempts to include this peak in the refinement led to insignificant occupancy factors. This is probably because the measurement was performed at a high temperature of 300 \%C, where the electron densities are rather smeared out.
;
_vrf_PLAT077_CF215A_K3_300       
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: author's comment: The structure is highly disordered. Most of the cation positions are mixed occupied and/or contain cation vacancies.
;
_vrf_PLAT094_CF215A_K3_300       
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.21 Report
RESPONSE: author's comment: The absolute values for maximum and minimum residual densities are rather low and do not indicate errors in the structural model. The large ratio might arise from slightly imperfect modelling of the disorder in the structure.
;
_vrf_PLAT242_CF215A_K3_300       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Se5 Check
RESPONSE: author's comment: This is a consequence of the cation disorder that also influences the a.d.p.?s of anions, whose split positions cannot be resolved.
;
_vrf_PLAT906_CF215A_K3_300       
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.688 Check
RESPONSE: author's comment: Weak reflections at high diffraction angles suffer from low intensities and are more sensitive to the background correction. Thermal diffuse scattering may bias data integration. The intensities appear a bit too high but all of them are extremely weak and within the expected intensity range as given by their e.s.d.'s. In addition, a very small proportion of parasitic scattering may be present.
;
_vrf_PLAT911_CF215A_K3_300       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          9 Report
RESPONSE: author's comment: These are a few reflections shaded by the beamstop and by the heat blower.
;
_vrf_PLAT971_CF215A_K3_300_2     
;
PROBLEM: Check Calcd Resid. Dens.  1.02A   From Bi2             2.00 eA-3
RESPONSE: author's comment: Residual electron densities of less than 2.0 e/\%A3 next to sites occupied by heavy elements like Bi are not unusual in disordered compounds as displacement ellipsoids cannot perfectly model the disorder. Such (and even much higher) residual densities have typically been reported for related compounds.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag0.80 Bi10.80 Cu2.80 Se18'
_chemical_formula_weight         3942.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3240 0.8257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se 0.2367 1.4831 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -1.6473 0.7167 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -1.3494 7.2566 '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                   13.7796(15)
_cell_length_b                   4.1972(5)
_cell_length_c                   15.3805(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.564(9)
_cell_angle_gamma                90
_cell_volume                     877.18(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    573(2)
_cell_measurement_reflns_used    10803
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      24.44

_exptl_crystal_description       'irregular polyhedron'
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.463
_exptl_crystal_F_000             1627
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    40.534
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1734
_exptl_absorpt_correction_T_max  0.4966
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      573(2)
_diffrn_radiation_wavelength     0.56083
_diffrn_radiation_type           AgK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4831
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.119
_diffrn_reflns_theta_max         20.506
_diffrn_reflns_theta_full        19.664
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             1012
_reflns_number_gt                726
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0547P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00151(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1012
_refine_ls_number_parameters     75
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_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 0.45133(6) 0.000000 0.18946(6) 0.0414(3) Uani 0.905(4) 2 d S T P . .
Ag1 Ag 0.45133(6) 0.000000 0.18946(6) 0.0414(3) Uani 0.062(6) 2 d S T P . .
Bi2 Bi 0.15178(7) 0.000000 0.06398(9) 0.0420(4) Uani 0.795(4) 2 d S T P . .
Ag2 Ag 0.15178(7) 0.000000 0.06398(9) 0.0420(4) Uani 0.138(6) 2 d S T P . .
Cu2 Cu 0.142(8) 0.000000 0.014(10) 0.15(5) Uiso 0.066(4) 2 d S . P . .
Bi3 Bi 0.24325(7) 0.000000 0.62219(7) 0.0568(4) Uani 1 2 d S T P . .
Se1A Se 0.4025(4) 0.000000 0.3599(6) 0.0334(16) Uani 0.90(3) 2 d S T P . .
Se1B Se 0.385(3) 0.000000 0.325(6) 0.048(10) Uiso 0.10(3) 2 d S . P . .
Se2 Se 0.79328(15) 0.000000 0.12448(17) 0.0456(6) Uani 1 2 d S T P . .
Se3 Se 0.13831(14) 0.000000 0.45567(14) 0.0339(5) Uani 1 2 d S T P . .
Se4 Se 0.09421(15) 0.000000 0.23051(15) 0.0388(5) Uani 1 2 d S T P . .
Se5 Se 0.000000 0.500000 0.000000 0.0324(6) Uani 1 4 d S T P . .
Cu3 Cu -0.023(3) 0.000000 0.438(3) 0.102(16) Uiso 0.106(7) 2 d S . P . .
Cu4 Cu 0.452(2) 0.000000 0.535(2) 0.058(9) Uiso 0.118(8) 2 d S . P . .
Cu5 Cu 0.000000 0.314(5) 0.500000 0.065(5) Uiso 0.229(8) 2 d S . P . .
Cu6 Cu 0.4908(16) 0.000000 0.5127(13) 0.036(5) Uiso 0.180(8) 2 d S . 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 Se1B 2.41(8) . ?
Bi1 Se1A 2.813(7) . ?
Bi1 Se4 2.8750(16) 3 ?
Bi1 Se4 2.8750(16) 3_545 ?
Bi1 Se2 3.0698(17) 3_445 ?
Bi1 Se2 3.0698(17) 3_455 ?
Bi1 Se5 3.0969(10) 3_545 ?
Bi2 Cu2 0.76(15) . ?
Bi2 Se4 2.804(3) . ?
Bi2 Se2 2.9101(18) 3_455 ?
Bi2 Se2 2.9101(18) 3_445 ?
Bi2 Se5 3.0104(8) 1_545 ?
Bi2 Se5 3.0104(8) . ?
Bi2 Se2 3.115(3) 5_655 ?
Cu2 Se2 2.44(14) 5_655 ?
Cu2 Se5 2.85(8) 1_545 ?
Cu2 Se5 2.85(8) . ?
Bi3 Se3 2.724(2) . ?
Bi3 Se1B 2.94(3) 7_546 ?
Bi3 Se1B 2.94(3) 7_556 ?
Bi3 Se1A 2.949(3) 7_546 ?
Bi3 Se1A 2.949(3) 7_556 ?
Bi3 Se3 3.0250(15) 7_556 ?
Bi3 Se3 3.0250(15) 7_546 ?
Bi3 Cu3 3.03(5) 5_556 ?
Bi3 Cu4 3.37(4) . ?
Se1A Se1B 0.56(8) . ?
Se1A Cu6 2.24(2) 5_656 ?
Se1A Cu4 2.36(3) 5_656 ?
Se1A Cu6 2.46(2) . ?
Se1A Cu5 2.469(11) 7_556 ?
Se1A Cu5 2.469(11) 3_545 ?
Se1A Cu3 2.55(3) 3 ?
Se1A Cu3 2.55(3) 3_545 ?
Se1A Cu4 2.66(4) . ?
Se1B Cu6 2.79(9) 5_656 ?
Se1B Cu4 2.85(9) 5_656 ?
Se1B Cu3 2.89(7) 3 ?
Se1B Cu3 2.89(7) 3_545 ?
Se3 Cu3 2.19(5) . ?
Se3 Cu4 2.459(18) 7_546 ?
Se3 Cu4 2.459(18) 7_556 ?
Se3 Cu3 2.46(5) 5_556 ?
Se3 Cu5 2.502(10) 5_556 ?
Se3 Cu5 2.502(10) . ?
Se3 Cu6 2.845(14) 7_546 ?
Se3 Cu6 2.845(14) 7_556 ?
Cu3 Cu5 1.62(3) 5_556 ?
Cu3 Cu5 1.62(3) . ?
Cu3 Cu3 1.90(10) 5_556 ?
Cu3 Cu6 2.25(2) 7_556 ?
Cu3 Cu6 2.25(2) 7_546 ?
Cu3 Cu4 2.32(3) 7_556 ?
Cu3 Cu4 2.32(3) 7_546 ?
Cu3 Cu6 2.38(3) 3_455 ?
Cu3 Cu6 2.38(3) 3_445 ?
Cu4 Cu6 0.68(3) . ?
Cu4 Cu6 1.16(5) 5_656 ?
Cu4 Cu5 1.20(3) 7_556 ?
Cu4 Cu5 1.20(3) 3_545 ?
Cu4 Cu4 1.83(7) 5_656 ?
Cu5 Cu6 0.822(17) 3_455 ?
Cu5 Cu6 0.822(17) 7_556 ?
Cu5 Cu5 1.57(4) 5_566 ?
Cu5 Cu5 2.63(4) 5_556 ?
Cu6 Cu6 0.50(4) 5_656 ?

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
Se1B Bi1 Se1A 8.5(15) . . ?
Se1B Bi1 Se4 99.0(11) . 3 ?
Se1A Bi1 Se4 93.23(11) . 3 ?
Se1B Bi1 Se4 99.0(11) . 3_545 ?
Se1A Bi1 Se4 93.23(11) . 3_545 ?
Se4 Bi1 Se4 93.76(7) 3 3_545 ?
Se1B Bi1 Se2 85.9(12) . 3_445 ?
Se1A Bi1 Se2 92.11(12) . 3_445 ?
Se4 Bi1 Se2 173.43(7) 3 3_445 ?
Se4 Bi1 Se2 89.74(4) 3_545 3_445 ?
Se1B Bi1 Se2 85.9(12) . 3_455 ?
Se1A Bi1 Se2 92.11(12) . 3_455 ?
Se4 Bi1 Se2 89.74(4) 3 3_455 ?
Se4 Bi1 Se2 173.43(7) 3_545 3_455 ?
Se2 Bi1 Se2 86.26(6) 3_445 3_455 ?
Se1B Bi1 Se5 170.2(16) . 3_545 ?
Se1A Bi1 Se5 178.69(15) . 3_545 ?
Se4 Bi1 Se5 87.66(5) 3 3_545 ?
Se4 Bi1 Se5 87.66(5) 3_545 3_545 ?
Se2 Bi1 Se5 86.93(5) 3_445 3_545 ?
Se2 Bi1 Se5 86.93(5) 3_455 3_545 ?
Cu2 Bi2 Se4 153(8) . . ?
Cu2 Bi2 Se2 109(5) . 3_455 ?
Se4 Bi2 Se2 89.09(7) . 3_455 ?
Cu2 Bi2 Se2 109(5) . 3_445 ?
Se4 Bi2 Se2 89.09(7) . 3_445 ?
Se2 Bi2 Se2 92.30(7) 3_455 3_445 ?
Cu2 Bi2 Se5 71(6) . 1_545 ?
Se4 Bi2 Se5 90.69(4) . 1_545 ?
Se2 Bi2 Se5 178.03(4) 3_455 1_545 ?
Se2 Bi2 Se5 89.65(3) 3_445 1_545 ?
Cu2 Bi2 Se5 71(6) . . ?
Se4 Bi2 Se5 90.69(4) . . ?
Se2 Bi2 Se5 89.65(3) 3_455 . ?
Se2 Bi2 Se5 178.03(4) 3_445 . ?
Se5 Bi2 Se5 88.39(3) 1_545 . ?
Cu2 Bi2 Se2 24(8) . 5_655 ?
Se4 Bi2 Se2 177.67(7) . 5_655 ?
Se2 Bi2 Se2 92.52(7) 3_455 5_655 ?
Se2 Bi2 Se2 92.52(7) 3_445 5_655 ?
Se5 Bi2 Se2 87.65(4) 1_545 5_655 ?
Se5 Bi2 Se2 87.65(4) . 5_655 ?
Bi2 Cu2 Se2 148(10) . 5_655 ?
Bi2 Cu2 Se5 95(6) . 1_545 ?
Se2 Cu2 Se5 106(4) 5_655 1_545 ?
Bi2 Cu2 Se5 95(6) . . ?
Se2 Cu2 Se5 106(4) 5_655 . ?
Se5 Cu2 Se5 95(3) 1_545 . ?
Se3 Bi3 Se1B 90.7(18) . 7_546 ?
Se3 Bi3 Se1B 90.7(18) . 7_556 ?
Se1B Bi3 Se1B 91.0(11) 7_546 7_556 ?
Se3 Bi3 Se1A 79.88(19) . 7_546 ?
Se1B Bi3 Se1A 10.8(16) 7_546 7_546 ?
Se1B Bi3 Se1A 91.9(5) 7_556 7_546 ?
Se3 Bi3 Se1A 79.88(19) . 7_556 ?
Se1B Bi3 Se1A 91.9(5) 7_546 7_556 ?
Se1B Bi3 Se1A 10.8(16) 7_556 7_556 ?
Se1A Bi3 Se1A 90.73(10) 7_546 7_556 ?
Se3 Bi3 Se3 82.23(6) . 7_556 ?
Se1B Bi3 Se3 172.9(18) 7_546 7_556 ?
Se1B Bi3 Se3 90.1(7) 7_556 7_556 ?
Se1A Bi3 Se3 162.0(2) 7_546 7_556 ?
Se1A Bi3 Se3 87.93(5) 7_556 7_556 ?
Se3 Bi3 Se3 82.23(6) . 7_546 ?
Se1B Bi3 Se3 90.1(7) 7_546 7_546 ?
Se1B Bi3 Se3 172.9(18) 7_556 7_546 ?
Se1A Bi3 Se3 87.93(5) 7_546 7_546 ?
Se1A Bi3 Se3 162.0(2) 7_556 7_546 ?
Se3 Bi3 Se3 87.86(5) 7_556 7_546 ?
Se3 Bi3 Cu3 50.4(9) . 5_556 ?
Se1B Bi3 Cu3 57.8(13) 7_546 5_556 ?
Se1B Bi3 Cu3 57.8(13) 7_556 5_556 ?
Se1A Bi3 Cu3 50.5(4) 7_546 5_556 ?
Se1A Bi3 Cu3 50.5(4) 7_556 5_556 ?
Se3 Bi3 Cu3 117.3(6) 7_556 5_556 ?
Se3 Bi3 Cu3 117.3(6) 7_546 5_556 ?
Se3 Bi3 Cu4 88.9(6) . . ?
Se1B Bi3 Cu4 134.5(6) 7_546 . ?
Se1B Bi3 Cu4 134.5(6) 7_556 . ?
Se1A Bi3 Cu4 132.59(16) 7_546 . ?
Se1A Bi3 Cu4 132.59(16) 7_556 . ?
Se3 Bi3 Cu4 44.77(11) 7_556 . ?
Se3 Bi3 Cu4 44.77(10) 7_546 . ?
Cu3 Bi3 Cu4 139.3(11) 5_556 . ?
Se1B Se1A Cu6 166(4) . 5_656 ?
Se1B Se1A Cu4 149(4) . 5_656 ?
Cu6 Se1A Cu4 16.7(7) 5_656 5_656 ?
Se1B Se1A Cu6 177(4) . . ?
Cu6 Se1A Cu6 11.0(10) 5_656 . ?
Cu4 Se1A Cu6 27.7(13) 5_656 . ?
Se1B Se1A Cu5 159.7(16) . 7_556 ?
Cu6 Se1A Cu5 19.3(4) 5_656 7_556 ?
Cu4 Se1A Cu5 28.8(7) 5_656 7_556 ?
Cu6 Se1A Cu5 19.2(4) . 7_556 ?
Se1B Se1A Cu5 159.7(16) . 3_545 ?
Cu6 Se1A Cu5 19.3(4) 5_656 3_545 ?
Cu4 Se1A Cu5 28.8(7) 5_656 3_545 ?
Cu6 Se1A Cu5 19.2(4) . 3_545 ?
Cu5 Se1A Cu5 37.0(9) 7_556 3_545 ?
Se1B Se1A Cu3 122.5(13) . 3 ?
Cu6 Se1A Cu3 55.5(10) 5_656 3 ?
Cu4 Se1A Cu3 56.3(10) 5_656 3 ?
Cu6 Se1A Cu3 56.8(10) . 3 ?
Cu5 Se1A Cu3 37.7(10) 7_556 3 ?
Cu5 Se1A Cu3 74.4(11) 3_545 3 ?
Se1B Se1A Cu3 122.5(13) . 3_545 ?
Cu6 Se1A Cu3 55.5(10) 5_656 3_545 ?
Cu4 Se1A Cu3 56.3(10) 5_656 3_545 ?
Cu6 Se1A Cu3 56.8(10) . 3_545 ?
Cu5 Se1A Cu3 74.4(11) 7_556 3_545 ?
Cu5 Se1A Cu3 37.7(10) 3_545 3_545 ?
Cu3 Se1A Cu3 110.8(19) 3 3_545 ?
Se1B Se1A Cu4 169(4) . . ?
Cu6 Se1A Cu4 25.5(11) 5_656 . ?
Cu4 Se1A Cu4 42.2(16) 5_656 . ?
Cu6 Se1A Cu4 14.5(6) . . ?
Cu5 Se1A Cu4 26.8(6) 7_556 . ?
Cu5 Se1A Cu4 26.8(5) 3_545 . ?
Cu3 Se1A Cu4 60.5(10) 3 . ?
Cu3 Se1A Cu4 60.5(10) 3_545 . ?
Se1B Se1A Bi1 39(4) . . ?
Cu6 Se1A Bi1 126.1(5) 5_656 . ?
Cu4 Se1A Bi1 109.5(9) 5_656 . ?
Cu6 Se1A Bi1 137.2(5) . . ?
Cu5 Se1A Bi1 129.31(18) 7_556 . ?
Cu5 Se1A Bi1 129.31(18) 3_545 . ?
Cu3 Se1A Bi1 107.4(10) 3 . ?
Cu3 Se1A Bi1 107.4(10) 3_545 . ?
Cu4 Se1A Bi1 151.7(8) . . ?
Se1B Se1A Bi3 84(3) . 7_546 ?
Cu6 Se1A Bi3 106.0(4) 5_656 7_546 ?
Cu4 Se1A Bi3 116.7(6) 5_656 7_546 ?
Cu6 Se1A Bi3 98.5(4) . 7_546 ?
Cu5 Se1A Bi3 115.1(4) 7_556 7_546 ?
Cu5 Se1A Bi3 88.5(3) 3_545 7_546 ?
Cu3 Se1A Bi3 140.3(11) 3 7_546 ?
Cu3 Se1A Bi3 66.3(10) 3_545 7_546 ?
Cu4 Se1A Bi3 88.3(6) . 7_546 ?
Bi1 Se1A Bi3 111.0(3) . 7_546 ?
Se1A Se1B Bi1 132(4) . . ?
Se1A Se1B Cu6 12(3) . 5_656 ?
Bi1 Se1B Cu6 120.5(16) . 5_656 ?
Se1A Se1B Cu4 25(3) . 5_656 ?
Bi1 Se1B Cu4 106.8(14) . 5_656 ?
Cu6 Se1B Cu4 13.7(7) 5_656 5_656 ?
Se1A Se1B Cu3 48.1(16) . 3 ?
Bi1 Se1B Cu3 109.1(13) . 3 ?
Cu6 Se1B Cu3 46.7(15) 5_656 3 ?
Cu4 Se1B Cu3 47.8(15) 5_656 3 ?
Se1A Se1B Cu3 48.1(16) . 3_545 ?
Bi1 Se1B Cu3 109.1(13) . 3_545 ?
Cu6 Se1B Cu3 46.7(15) 5_656 3_545 ?
Cu4 Se1B Cu3 47.8(15) 5_656 3_545 ?
Cu3 Se1B Cu3 93(3) 3 3_545 ?
Se1A Se1B Bi3 85(4) . 7_546 ?
Bi1 Se1B Bi3 125(2) . 7_546 ?
Cu6 Se1B Bi3 93(2) 5_656 7_546 ?
Cu4 Se1B Bi3 103(2) 5_656 7_546 ?
Cu3 Se1B Bi3 125(3) 3 7_546 ?
Cu3 Se1B Bi3 62.5(13) 3_545 7_546 ?
Se1A Se1B Bi3 85(4) . 7_556 ?
Bi1 Se1B Bi3 125(2) . 7_556 ?
Cu6 Se1B Bi3 93(2) 5_656 7_556 ?
Cu4 Se1B Bi3 103(2) 5_656 7_556 ?
Cu3 Se1B Bi3 62.5(13) 3 7_556 ?
Cu3 Se1B Bi3 125(3) 3_545 7_556 ?
Bi3 Se1B Bi3 91.0(11) 7_546 7_556 ?
Cu2 Se2 Bi2 93(2) 5_655 3_545 ?
Cu2 Se2 Bi2 93(2) 5_655 3 ?
Bi2 Se2 Bi2 92.30(7) 3_545 3 ?
Cu2 Se2 Bi1 87(2) 5_655 3 ?
Bi2 Se2 Bi1 176.90(6) 3_545 3 ?
Bi2 Se2 Bi1 90.72(2) 3 3 ?
Cu2 Se2 Bi1 87(2) 5_655 3_545 ?
Bi2 Se2 Bi1 90.72(2) 3_545 3_545 ?
Bi2 Se2 Bi1 176.90(6) 3 3_545 ?
Bi1 Se2 Bi1 86.26(6) 3 3_545 ?
Cu2 Se2 Bi2 7(3) 5_655 5_655 ?
Bi2 Se2 Bi2 87.48(7) 3_545 5_655 ?
Bi2 Se2 Bi2 87.48(7) 3 5_655 ?
Bi1 Se2 Bi2 91.95(6) 3 5_655 ?
Bi1 Se2 Bi2 91.95(6) 3_545 5_655 ?
Cu3 Se3 Cu4 59.6(7) . 7_546 ?
Cu3 Se3 Cu4 59.6(7) . 7_556 ?
Cu4 Se3 Cu4 117.2(14) 7_546 7_556 ?
Cu3 Se3 Cu3 48(2) . 5_556 ?
Cu4 Se3 Cu3 64.5(9) 7_546 5_556 ?
Cu4 Se3 Cu3 64.5(9) 7_556 5_556 ?
Cu3 Se3 Cu5 39.8(8) . 5_556 ?
Cu4 Se3 Cu5 28.1(8) 7_546 5_556 ?
Cu4 Se3 Cu5 90.9(9) 7_556 5_556 ?
Cu3 Se3 Cu5 38.2(7) 5_556 5_556 ?
Cu3 Se3 Cu5 39.8(8) . . ?
Cu4 Se3 Cu5 90.9(9) 7_546 . ?
Cu4 Se3 Cu5 28.1(8) 7_556 . ?
Cu3 Se3 Cu5 38.2(7) 5_556 . ?
Cu5 Se3 Cu5 63.5(8) 5_556 . ?
Cu3 Se3 Bi3 119.0(13) . . ?
Cu4 Se3 Bi3 98.0(8) 7_546 . ?
Cu4 Se3 Bi3 98.0(8) 7_556 . ?
Cu3 Se3 Bi3 71.2(12) 5_556 . ?
Cu5 Se3 Bi3 93.05(6) 5_556 . ?
Cu5 Se3 Bi3 93.05(6) . . ?
Cu3 Se3 Cu6 51.1(5) . 7_546 ?
Cu4 Se3 Cu6 12.0(6) 7_546 7_546 ?
Cu4 Se3 Cu6 106.3(9) 7_556 7_546 ?
Cu3 Se3 Cu6 52.8(5) 5_556 7_546 ?
Cu5 Se3 Cu6 16.1(4) 5_556 7_546 ?
Cu5 Se3 Cu6 79.3(6) . 7_546 ?
Bi3 Se3 Cu6 95.1(4) . 7_546 ?
Cu3 Se3 Cu6 51.1(5) . 7_556 ?
Cu4 Se3 Cu6 106.3(9) 7_546 7_556 ?
Cu4 Se3 Cu6 12.0(6) 7_556 7_556 ?
Cu3 Se3 Cu6 52.8(5) 5_556 7_556 ?
Cu5 Se3 Cu6 79.3(6) 5_556 7_556 ?
Cu5 Se3 Cu6 16.1(4) . 7_556 ?
Bi3 Se3 Cu6 95.1(4) . 7_556 ?
Cu6 Se3 Cu6 95.1(6) 7_546 7_556 ?
Cu3 Se3 Bi3 123.6(7) . 7_556 ?
Cu4 Se3 Bi3 158.2(8) 7_546 7_556 ?
Cu4 Se3 Bi3 75.2(7) 7_556 7_556 ?
Cu3 Se3 Bi3 135.49(18) 5_556 7_556 ?
Cu5 Se3 Bi3 163.4(3) 5_556 7_556 ?
Cu5 Se3 Bi3 103.2(4) . 7_556 ?
Bi3 Se3 Bi3 97.77(6) . 7_556 ?
Cu6 Se3 Bi3 166.7(4) 7_546 7_556 ?
Cu6 Se3 Bi3 87.1(3) 7_556 7_556 ?
Cu3 Se3 Bi3 123.6(7) . 7_546 ?
Cu4 Se3 Bi3 75.2(7) 7_546 7_546 ?
Cu4 Se3 Bi3 158.2(8) 7_556 7_546 ?
Cu3 Se3 Bi3 135.49(18) 5_556 7_546 ?
Cu5 Se3 Bi3 103.2(4) 5_556 7_546 ?
Cu5 Se3 Bi3 163.4(3) . 7_546 ?
Bi3 Se3 Bi3 97.77(6) . 7_546 ?
Cu6 Se3 Bi3 87.1(3) 7_546 7_546 ?
Cu6 Se3 Bi3 166.7(4) 7_556 7_546 ?
Bi3 Se3 Bi3 87.86(5) 7_556 7_546 ?
Bi2 Se4 Bi1 94.97(6) . 3_445 ?
Bi2 Se4 Bi1 94.97(6) . 3_455 ?
Bi1 Se4 Bi1 93.76(7) 3_445 3_455 ?
Cu2 Se5 Cu2 180.0 5 1_565 ?
Cu2 Se5 Cu2 95(3) 5 5_565 ?
Cu2 Se5 Cu2 85(3) 1_565 5_565 ?
Cu2 Se5 Cu2 85(3) 5 . ?
Cu2 Se5 Cu2 95(3) 1_565 . ?
Cu2 Se5 Cu2 180.0 5_565 . ?
Cu2 Se5 Bi2 15(3) 5 5 ?
Cu2 Se5 Bi2 165(3) 1_565 5 ?
Cu2 Se5 Bi2 93.4(19) 5_565 5 ?
Cu2 Se5 Bi2 86.6(19) . 5 ?
Cu2 Se5 Bi2 165(3) 5 1_565 ?
Cu2 Se5 Bi2 15(3) 1_565 1_565 ?
Cu2 Se5 Bi2 86.6(19) 5_565 1_565 ?
Cu2 Se5 Bi2 93.4(19) . 1_565 ?
Bi2 Se5 Bi2 180.00(5) 5 1_565 ?
Cu2 Se5 Bi2 93.4(19) 5 5_565 ?
Cu2 Se5 Bi2 86.6(19) 1_565 5_565 ?
Cu2 Se5 Bi2 15(3) 5_565 5_565 ?
Cu2 Se5 Bi2 165(3) . 5_565 ?
Bi2 Se5 Bi2 88.39(3) 5 5_565 ?
Bi2 Se5 Bi2 91.61(3) 1_565 5_565 ?
Cu2 Se5 Bi2 86.6(19) 5 . ?
Cu2 Se5 Bi2 93.4(19) 1_565 . ?
Cu2 Se5 Bi2 165(3) 5_565 . ?
Cu2 Se5 Bi2 15(3) . . ?
Bi2 Se5 Bi2 91.61(3) 5 . ?
Bi2 Se5 Bi2 88.39(3) 1_565 . ?
Bi2 Se5 Bi2 180.0 5_565 . ?
Cu2 Se5 Bi1 80(3) 5 3_455 ?
Cu2 Se5 Bi1 100(3) 1_565 3_455 ?
Cu2 Se5 Bi1 80(3) 5_565 3_455 ?
Cu2 Se5 Bi1 100(3) . 3_455 ?
Bi2 Se5 Bi1 93.46(3) 5 3_455 ?
Bi2 Se5 Bi1 86.54(3) 1_565 3_455 ?
Bi2 Se5 Bi1 93.46(3) 5_565 3_455 ?
Bi2 Se5 Bi1 86.54(3) . 3_455 ?
Cu2 Se5 Bi1 100(3) 5 7 ?
Cu2 Se5 Bi1 80(3) 1_565 7 ?
Cu2 Se5 Bi1 100(3) 5_565 7 ?
Cu2 Se5 Bi1 80(3) . 7 ?
Bi2 Se5 Bi1 86.54(3) 5 7 ?
Bi2 Se5 Bi1 93.46(3) 1_565 7 ?
Bi2 Se5 Bi1 86.54(3) 5_565 7 ?
Bi2 Se5 Bi1 93.46(3) . 7 ?
Bi1 Se5 Bi1 180.0 3_455 7 ?
Cu5 Cu3 Cu5 108(3) 5_556 . ?
Cu5 Cu3 Cu3 54.1(15) 5_556 5_556 ?
Cu5 Cu3 Cu3 54.1(15) . 5_556 ?
Cu5 Cu3 Se3 80.5(18) 5_556 . ?
Cu5 Cu3 Se3 80.5(18) . . ?
Cu3 Cu3 Se3 74(3) 5_556 . ?
Cu5 Cu3 Cu6 123(3) 5_556 7_556 ?
Cu5 Cu3 Cu6 16.0(6) . 7_556 ?
Cu3 Cu3 Cu6 69.5(13) 5_556 7_556 ?
Se3 Cu3 Cu6 79.7(13) . 7_556 ?
Cu5 Cu3 Cu6 16.0(6) 5_556 7_546 ?
Cu5 Cu3 Cu6 123(3) . 7_546 ?
Cu3 Cu3 Cu6 69.5(13) 5_556 7_546 ?
Se3 Cu3 Cu6 79.7(13) . 7_546 ?
Cu6 Cu3 Cu6 138(3) 7_556 7_546 ?
Cu5 Cu3 Cu4 126(3) 5_556 7_556 ?
Cu5 Cu3 Cu4 29.3(10) . 7_556 ?
Cu3 Cu3 Cu4 76.2(18) 5_556 7_556 ?
Se3 Cu3 Cu4 66.0(13) . 7_556 ?
Cu6 Cu3 Cu4 16.9(7) 7_556 7_556 ?
Cu6 Cu3 Cu4 137(2) 7_546 7_556 ?
Cu5 Cu3 Cu4 29.3(10) 5_556 7_546 ?
Cu5 Cu3 Cu4 126(3) . 7_546 ?
Cu3 Cu3 Cu4 76.2(18) 5_556 7_546 ?
Se3 Cu3 Cu4 66.0(13) . 7_546 ?
Cu6 Cu3 Cu4 137(2) 7_556 7_546 ?
Cu6 Cu3 Cu4 16.9(7) 7_546 7_546 ?
Cu4 Cu3 Cu4 129(3) 7_556 7_546 ?
Cu5 Cu3 Cu6 116(3) 5_556 3_455 ?
Cu5 Cu3 Cu6 9.1(7) . 3_455 ?
Cu3 Cu3 Cu6 62.1(12) 5_556 3_455 ?
Se3 Cu3 Cu6 86.8(14) . 3_455 ?
Cu6 Cu3 Cu6 12.0(9) 7_556 3_455 ?
Cu6 Cu3 Cu6 132(2) 7_546 3_455 ?
Cu4 Cu3 Cu6 28.5(13) 7_556 3_455 ?
Cu4 Cu3 Cu6 135(3) 7_546 3_455 ?
Cu5 Cu3 Cu6 9.1(7) 5_556 3_445 ?
Cu5 Cu3 Cu6 116(3) . 3_445 ?
Cu3 Cu3 Cu6 62.1(12) 5_556 3_445 ?
Se3 Cu3 Cu6 86.8(14) . 3_445 ?
Cu6 Cu3 Cu6 132(2) 7_556 3_445 ?
Cu6 Cu3 Cu6 12.0(9) 7_546 3_445 ?
Cu4 Cu3 Cu6 135(3) 7_556 3_445 ?
Cu4 Cu3 Cu6 28.5(13) 7_546 3_445 ?
Cu6 Cu3 Cu6 123(2) 3_455 3_445 ?
Cu5 Cu3 Se3 72.2(16) 5_556 5_556 ?
Cu5 Cu3 Se3 72.2(16) . 5_556 ?
Cu3 Cu3 Se3 59(2) 5_556 5_556 ?
Se3 Cu3 Se3 132(2) . 5_556 ?
Cu6 Cu3 Se3 83.6(14) 7_556 5_556 ?
Cu6 Cu3 Se3 83.6(14) 7_546 5_556 ?
Cu4 Cu3 Se3 100.3(16) 7_556 5_556 ?
Cu4 Cu3 Se3 100.3(16) 7_546 5_556 ?
Cu6 Cu3 Se3 71.8(12) 3_455 5_556 ?
Cu6 Cu3 Se3 71.8(12) 3_445 5_556 ?
Cu5 Cu3 Se1A 68.5(7) 5_556 3_445 ?
Cu5 Cu3 Se1A 165(3) . 3_445 ?
Cu3 Cu3 Se1A 120.8(13) 5_556 3_445 ?
Se3 Cu3 Se1A 112.3(12) . 3_445 ?
Cu6 Cu3 Se1A 165(2) 7_556 3_445 ?
Cu6 Cu3 Se1A 55.4(6) 7_546 3_445 ?
Cu4 Cu3 Se1A 162(2) 7_556 3_445 ?
Cu4 Cu3 Se1A 57.6(8) 7_546 3_445 ?
Cu6 Cu3 Se1A 161(2) 3_455 3_445 ?
Cu6 Cu3 Se1A 59.7(6) 3_445 3_445 ?
Se3 Cu3 Se1A 93.3(12) 5_556 3_445 ?
Cu6 Cu4 Cu6 9(4) . 5_656 ?
Cu6 Cu4 Cu5 40.9(15) . 7_556 ?
Cu6 Cu4 Cu5 40.7(15) 5_656 7_556 ?
Cu6 Cu4 Cu5 40.9(15) . 3_545 ?
Cu6 Cu4 Cu5 40.7(15) 5_656 3_545 ?
Cu5 Cu4 Cu5 81(3) 7_556 3_545 ?
Cu6 Cu4 Cu4 6(2) . 5_656 ?
Cu6 Cu4 Cu4 3.3(13) 5_656 5_656 ?
Cu5 Cu4 Cu4 40.6(14) 7_556 5_656 ?
Cu5 Cu4 Cu4 40.6(15) 3_545 5_656 ?
Cu6 Cu4 Cu3 75.5(19) . 7_556 ?
Cu6 Cu4 Cu3 78.8(16) 5_656 7_556 ?
Cu5 Cu4 Cu3 41.3(14) 7_556 7_556 ?
Cu5 Cu4 Cu3 115(3) 3_545 7_556 ?
Cu4 Cu4 Cu3 77.6(16) 5_656 7_556 ?
Cu6 Cu4 Cu3 75.5(19) . 7_546 ?
Cu6 Cu4 Cu3 78.8(16) 5_656 7_546 ?
Cu5 Cu4 Cu3 115(3) 7_556 7_546 ?
Cu5 Cu4 Cu3 41.3(14) 3_545 7_546 ?
Cu4 Cu4 Cu3 77.6(16) 5_656 7_546 ?
Cu3 Cu4 Cu3 129(3) 7_556 7_546 ?
Cu6 Cu4 Se1A 72(4) . 5_656 ?
Cu6 Cu4 Se1A 81.2(19) 5_656 5_656 ?
Cu5 Cu4 Se1A 80.9(16) 7_556 5_656 ?
Cu5 Cu4 Se1A 80.9(16) 3_545 5_656 ?
Cu4 Cu4 Se1A 78(2) 5_656 5_656 ?
Cu3 Cu4 Se1A 66.1(14) 7_556 5_656 ?
Cu3 Cu4 Se1A 66.1(14) 7_546 5_656 ?
Cu6 Cu4 Se3 118.6(13) . 7_546 ?
Cu6 Cu4 Se3 116.2(9) 5_656 7_546 ?
Cu5 Cu4 Se3 154(2) 7_556 7_546 ?
Cu5 Cu4 Se3 78.0(9) 3_545 7_546 ?
Cu4 Cu4 Se3 117.2(11) 5_656 7_546 ?
Cu3 Cu4 Se3 164(2) 7_556 7_546 ?
Cu3 Cu4 Se3 54.5(11) 7_546 7_546 ?
Se1A Cu4 Se3 109.9(9) 5_656 7_546 ?
Cu6 Cu4 Se3 118.6(13) . 7_556 ?
Cu6 Cu4 Se3 116.2(9) 5_656 7_556 ?
Cu5 Cu4 Se3 78.0(9) 7_556 7_556 ?
Cu5 Cu4 Se3 154(2) 3_545 7_556 ?
Cu4 Cu4 Se3 117.2(11) 5_656 7_556 ?
Cu3 Cu4 Se3 54.5(11) 7_556 7_556 ?
Cu3 Cu4 Se3 164(2) 7_546 7_556 ?
Se1A Cu4 Se3 109.9(9) 5_656 7_556 ?
Se3 Cu4 Se3 117.2(14) 7_546 7_556 ?
Cu6 Cu4 Cu3 62(2) . 3_545 ?
Cu6 Cu4 Cu3 58.4(11) 5_656 3_545 ?
Cu5 Cu4 Cu3 98(2) 7_556 3_545 ?
Cu5 Cu4 Cu3 25.4(14) 3_545 3_545 ?
Cu4 Cu4 Cu3 59.6(13) 5_656 3_545 ?
Cu3 Cu4 Cu3 137.2(16) 7_556 3_545 ?
Cu3 Cu4 Cu3 45(2) 7_546 3_545 ?
Se1A Cu4 Cu3 102.3(14) 5_656 3_545 ?
Se3 Cu4 Cu3 57.8(9) 7_546 3_545 ?
Se3 Cu4 Cu3 146.2(18) 7_556 3_545 ?
Cu6 Cu4 Cu3 62(2) . 3 ?
Cu6 Cu4 Cu3 58.4(11) 5_656 3 ?
Cu5 Cu4 Cu3 25.4(14) 7_556 3 ?
Cu5 Cu4 Cu3 98(2) 3_545 3 ?
Cu4 Cu4 Cu3 59.6(13) 5_656 3 ?
Cu3 Cu4 Cu3 45(2) 7_556 3 ?
Cu3 Cu4 Cu3 137.2(16) 7_546 3 ?
Se1A Cu4 Cu3 102.3(14) 5_656 3 ?
Se3 Cu4 Cu3 146.2(18) 7_546 3 ?
Se3 Cu4 Cu3 57.8(9) 7_556 3 ?
Cu3 Cu4 Cu3 106(2) 3_545 3 ?
Cu6 Cu5 Cu6 35(3) 3_455 7_556 ?
Cu6 Cu5 Cu4 67(3) 3_455 7_556 ?
Cu6 Cu5 Cu4 32.6(10) 7_556 7_556 ?
Cu6 Cu5 Cu4 32.6(10) 3_455 3_455 ?
Cu6 Cu5 Cu4 67(3) 7_556 3_455 ?
Cu4 Cu5 Cu4 99(3) 7_556 3_455 ?
Cu6 Cu5 Cu5 17.7(15) 3_455 5_566 ?
Cu6 Cu5 Cu5 17.7(15) 7_556 5_566 ?
Cu4 Cu5 Cu5 49.4(14) 7_556 5_566 ?
Cu4 Cu5 Cu5 49.4(15) 3_455 5_566 ?
Cu6 Cu5 Cu3 153(2) 3_455 . ?
Cu6 Cu5 Cu3 131(2) 7_556 . ?
Cu4 Cu5 Cu3 109(2) 7_556 . ?
Cu4 Cu5 Cu3 136(2) 3_455 . ?
Cu5 Cu5 Cu3 144.1(15) 5_566 . ?
Cu6 Cu5 Cu3 131(2) 3_455 5_556 ?
Cu6 Cu5 Cu3 153(2) 7_556 5_556 ?
Cu4 Cu5 Cu3 136(2) 7_556 5_556 ?
Cu4 Cu5 Cu3 109(2) 3_455 5_556 ?
Cu5 Cu5 Cu3 144.1(16) 5_566 5_556 ?
Cu3 Cu5 Cu3 72(3) . 5_556 ?
Cu6 Cu5 Se1A 64.7(15) 3_455 7_556 ?
Cu6 Cu5 Se1A 79.8(16) 7_556 7_556 ?
Cu4 Cu5 Se1A 85.6(16) 7_556 7_556 ?
Cu4 Cu5 Se1A 70.4(16) 3_455 7_556 ?
Cu5 Cu5 Se1A 71.5(4) 5_566 7_556 ?
Cu3 Cu5 Se1A 142.4(18) . 7_556 ?
Cu3 Cu5 Se1A 73.8(15) 5_556 7_556 ?
Cu6 Cu5 Se1A 79.8(16) 3_455 3_455 ?
Cu6 Cu5 Se1A 64.7(15) 7_556 3_455 ?
Cu4 Cu5 Se1A 70.4(16) 7_556 3_455 ?
Cu4 Cu5 Se1A 85.6(16) 3_455 3_455 ?
Cu5 Cu5 Se1A 71.5(4) 5_566 3_455 ?
Cu3 Cu5 Se1A 73.8(15) . 3_455 ?
Cu3 Cu5 Se1A 142.4(18) 5_556 3_455 ?
Se1A Cu5 Se1A 143.0(9) 7_556 3_455 ?
Cu6 Cu5 Se3 136.1(17) 3_455 . ?
Cu6 Cu5 Se3 106.3(14) 7_556 . ?
Cu4 Cu5 Se3 74.0(12) 7_556 . ?
Cu4 Cu5 Se3 163.8(17) 3_455 . ?
Cu5 Cu5 Se3 121.7(4) 5_566 . ?
Cu3 Cu5 Se3 59.7(17) . . ?
Cu3 Cu5 Se3 69.6(16) 5_556 . ?
Se1A Cu5 Se3 94.35(13) 7_556 . ?
Se1A Cu5 Se3 104.93(15) 3_455 . ?
Cu6 Cu5 Se3 106.3(14) 3_455 5_556 ?
Cu6 Cu5 Se3 136.1(17) 7_556 5_556 ?
Cu4 Cu5 Se3 163.8(16) 7_556 5_556 ?
Cu4 Cu5 Se3 74.0(13) 3_455 5_556 ?
Cu5 Cu5 Se3 121.7(4) 5_566 5_556 ?
Cu3 Cu5 Se3 69.6(16) . 5_556 ?
Cu3 Cu5 Se3 59.7(17) 5_556 5_556 ?
Se1A Cu5 Se3 104.93(15) 7_556 5_556 ?
Se1A Cu5 Se3 94.35(13) 3_455 5_556 ?
Se3 Cu5 Se3 116.5(8) . 5_556 ?
Cu6 Cu5 Cu5 162.3(15) 3_455 5_556 ?
Cu6 Cu5 Cu5 162.3(15) 7_556 5_556 ?
Cu4 Cu5 Cu5 130.6(14) 7_556 5_556 ?
Cu4 Cu5 Cu5 130.6(15) 3_455 5_556 ?
Cu5 Cu5 Cu5 180.000(16) 5_566 5_556 ?
Cu3 Cu5 Cu5 35.9(15) . 5_556 ?
Cu3 Cu5 Cu5 35.9(15) 5_556 5_556 ?
Se1A Cu5 Cu5 108.5(4) 7_556 5_556 ?
Se1A Cu5 Cu5 108.5(4) 3_455 5_556 ?
Se3 Cu5 Cu5 58.3(4) . 5_556 ?
Se3 Cu5 Cu5 58.3(4) 5_556 5_556 ?
Cu6 Cu6 Cu4 159(8) 5_656 . ?
Cu6 Cu6 Cu5 72.3(15) 5_656 3_545 ?
Cu4 Cu6 Cu5 106.6(16) . 3_545 ?
Cu6 Cu6 Cu5 72.3(15) 5_656 7_556 ?
Cu4 Cu6 Cu5 106.6(16) . 7_556 ?
Cu5 Cu6 Cu5 145(3) 3_545 7_556 ?
Cu6 Cu6 Cu4 12(5) 5_656 5_656 ?
Cu4 Cu6 Cu4 171(4) . 5_656 ?
Cu5 Cu6 Cu4 72.7(15) 3_545 5_656 ?
Cu5 Cu6 Cu4 72.7(15) 7_556 5_656 ?
Cu6 Cu6 Se1A 110(5) 5_656 5_656 ?
Cu4 Cu6 Se1A 91(4) . 5_656 ?
Cu5 Cu6 Se1A 95.9(16) 3_545 5_656 ?
Cu5 Cu6 Se1A 95.9(15) 7_556 5_656 ?
Cu4 Cu6 Se1A 97.9(18) 5_656 5_656 ?
Cu6 Cu6 Cu3 100(2) 5_656 7_556 ?
Cu4 Cu6 Cu3 87.6(19) . 7_556 ?
Cu5 Cu6 Cu3 160(2) 3_545 7_556 ?
Cu5 Cu6 Cu3 33.1(15) 7_556 7_556 ?
Cu4 Cu6 Cu3 95.6(15) 5_656 7_556 ?
Se1A Cu6 Cu3 69.1(13) 5_656 7_556 ?
Cu6 Cu6 Cu3 100(2) 5_656 7_546 ?
Cu4 Cu6 Cu3 87.6(19) . 7_546 ?
Cu5 Cu6 Cu3 33.1(15) 3_545 7_546 ?
Cu5 Cu6 Cu3 160(2) 7_556 7_546 ?
Cu4 Cu6 Cu3 95.6(15) 5_656 7_546 ?
Se1A Cu6 Cu3 69.1(13) 5_656 7_546 ?
Cu3 Cu6 Cu3 138(3) 7_556 7_546 ?
Cu6 Cu6 Cu3 68(2) 5_656 3_545 ?
Cu4 Cu6 Cu3 104(2) . 3_545 ?
Cu5 Cu6 Cu3 18.2(15) 3_545 3_545 ?
Cu5 Cu6 Cu3 137(2) 7_556 3_545 ?
Cu4 Cu6 Cu3 72.7(13) 5_656 3_545 ?
Se1A Cu6 Cu3 114.1(13) 5_656 3_545 ?
Cu3 Cu6 Cu3 168.0(9) 7_556 3_545 ?
Cu3 Cu6 Cu3 48(2) 7_546 3_545 ?
Cu6 Cu6 Cu3 68(2) 5_656 3 ?
Cu4 Cu6 Cu3 104(2) . 3 ?
Cu5 Cu6 Cu3 137(2) 3_545 3 ?
Cu5 Cu6 Cu3 18.2(15) 7_556 3 ?
Cu4 Cu6 Cu3 72.7(12) 5_656 3 ?
Se1A Cu6 Cu3 114.1(13) 5_656 3 ?
Cu3 Cu6 Cu3 48(2) 7_556 3 ?
Cu3 Cu6 Cu3 168.0(9) 7_546 3 ?
Cu3 Cu6 Cu3 123(2) 3_545 3 ?
Cu6 Cu6 Se1A 59(5) 5_656 . ?
Cu4 Cu6 Se1A 100(4) . . ?
Cu5 Cu6 Se1A 81.0(15) 3_545 . ?
Cu5 Cu6 Se1A 81.0(15) 7_556 . ?
Cu4 Cu6 Se1A 71.1(16) 5_656 . ?
Se1A Cu6 Se1A 169.0(10) 5_656 . ?
Cu3 Cu6 Se1A 111.1(13) 7_556 . ?
Cu3 Cu6 Se1A 111.1(13) 7_546 . ?
Cu3 Cu6 Se1A 63.5(12) 3_545 . ?
Cu3 Cu6 Se1A 63.5(12) 3 . ?
Cu6 Cu6 Se1B 113(5) 5_656 5_656 ?
Cu4 Cu6 Se1B 88(4) . 5_656 ?
Cu5 Cu6 Se1B 96.7(16) 3_545 5_656 ?
Cu5 Cu6 Se1B 96.7(16) 7_556 5_656 ?
Cu4 Cu6 Se1B 101(2) 5_656 5_656 ?
Se1A Cu6 Se1B 2.8(9) 5_656 5_656 ?
Cu3 Cu6 Se1B 69.0(13) 7_556 5_656 ?
Cu3 Cu6 Se1B 69.0(13) 7_546 5_656 ?
Cu3 Cu6 Se1B 114.8(13) 3_545 5_656 ?
Cu3 Cu6 Se1B 114.8(13) 3 5_656 ?
Se1A Cu6 Se1B 171.8(13) . 5_656 ?

_refine_diff_density_max         2.534
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.362



####################################################################### 
# 
# 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_CF215A_K3_150
_database_code_depnum_ccdc_archive 'CCDC 2088553'
loop_
_audit_author_name
_audit_author_address
'Prof. Dr. Oliver Oeckler'
;University Leipzig
Germany
;
_audit_update_record             
;
2021-06-07 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT077_CF215A_K3_150       
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: author's comment: The structure is highly disordered. Most of the cation positions are mixed occupied and/or contain cation vacancies.
;
_vrf_PLAT202_CF215A_K3_150       
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........          1 Check
RESPONSE: author's comment: The anion position Se2 is split into Se2A and Se2B (both with isotropic a.d.p.'s). Anisotropic refinement of just one Se2 position results in a significant residual electron density. Refinement with independently anisotropic split Se atoms is unstable and yields insignificant parameters.
;
_vrf_PLAT242_CF215A_K3_150       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Bi3 Check
RESPONSE: author's comment: This is a consequence of the cation disorder that also influences the a.d.p.?s of anions, whose split positions cannot be resolved and of Bi3 which is coordinated by those anions.
;
_vrf_PLAT911_CF215A_K3_150       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          8 Report
RESPONSE: author's comment: These are a few reflections shaded by the beamstop and by the heat blower.
;
_vrf_PLAT971_CF215A_K3_150       
;
PROBLEM: Check Calcd Resid. Dens.  0.82A   From Bi1             2.50 eA-3
RESPONSE: author's comment: Residual electron densities of less than 2.5 e/\%A3 next to sites occupied by heavy elements like Bi are not unusual in disordered compounds as displacement ellipsoids cannot perfectly model the disorder. Such (and even much higher) residual densities have typically been reported for related compounds.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag0.80 Bi10.80 Cu2.80 Se18'
_chemical_formula_weight         3942.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3240 0.8257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se 0.2367 1.4831 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -1.6473 0.7167 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -1.3494 7.2566 '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                   13.7421(15)
_cell_length_b                   4.1883(5)
_cell_length_c                   15.3147(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.587(9)
_cell_angle_gamma                90
_cell_volume                     869.14(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    423(2)
_cell_measurement_reflns_used    10270
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      28.13

_exptl_crystal_description       'irregular polyhedron'
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.532
_exptl_crystal_F_000             1627
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    40.909
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1472
_exptl_absorpt_correction_T_max  0.4773
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      423(2)
_diffrn_radiation_wavelength     0.56083
_diffrn_radiation_type           AgK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4602
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.128
_diffrn_reflns_theta_max         20.518
_diffrn_reflns_theta_full        19.664
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             1005
_reflns_number_gt                841
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0447P)²+3.0403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00110(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1005
_refine_ls_number_parameters     76
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_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 0.45126(5) 0.000000 0.18975(5) 0.0295(2) Uani 0.944(2) 2 d S T P . .
Cu1 Cu 0.489(6) 0.000000 0.221(6) 0.08(2) Uiso 0.056(2) 2 d S . P . .
Bi2 Bi 0.15171(4) 0.000000 0.06283(4) 0.0315(2) Uani 0.756(2) 2 d S T P . .
Ag2 Ag 0.15171(4) 0.000000 0.06283(4) 0.0315(2) Uani 0.200(0) 2 d S T P . .
Bi3 Bi 0.24381(4) 0.000000 0.62207(4) 0.0431(2) Uani 1 2 d S T P . .
Se1 Se 0.40228(9) 0.000000 0.35976(9) 0.0278(3) Uani 1 2 d S T P . .
Se2A Se 0.79269(15) 0.000000 0.1299(3) 0.0229(8) Uiso 0.746(19) 2 d S . P . .
Se2B Se 0.7985(4) 0.000000 0.1020(10) 0.023(2) Uiso 0.254(19) 2 d S . P . .
Se3 Se 0.13824(9) 0.000000 0.45500(9) 0.0247(3) Uani 1 2 d S T P . .
Se4 Se 0.09496(9) 0.000000 0.22977(10) 0.0291(3) Uani 1 2 d S T P . .
Se5 Se 0.000000 0.500000 0.000000 0.0224(4) Uani 1 4 d S T P . .
Cu3 Cu 0.0224(15) 0.000000 0.560(3) 0.102(14) Uani 0.107(6) 2 d S T P . .
Cu4 Cu 0.4648(13) 0.000000 0.5237(10) 0.066(5) Uani 0.212(7) 2 d S T P . .
Cu5 Cu 0.000000 0.332(4) 0.500000 0.075(4) Uani 0.325(7) 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 Cu1 0.64(9) . ?
Bi1 Se1 2.7957(14) . ?
Bi1 Se4 2.8736(10) 3 ?
Bi1 Se4 2.8736(10) 3_545 ?
Bi1 Se2A 3.0509(15) 3_445 ?
Bi1 Se2A 3.0509(15) 3_455 ?
Bi1 Se5 3.0890(7) 3_545 ?
Bi1 Se2B 3.108(5) 3_445 ?
Bi1 Se2B 3.108(5) 3_455 ?
Cu1 Se4 2.54(4) 3 ?
Cu1 Se4 2.54(4) 3_545 ?
Cu1 Se1 2.60(7) . ?
Bi2 Se2B 2.724(16) 5_655 ?
Bi2 Se4 2.7944(16) . ?
Bi2 Se2B 2.900(4) 3_455 ?
Bi2 Se2B 2.900(4) 3_445 ?
Bi2 Se2A 2.9208(16) 3_455 ?
Bi2 Se2A 2.9208(16) 3_445 ?
Bi2 Se5 2.9983(5) 1_545 ?
Bi2 Se5 2.9983(5) . ?
Bi2 Se2A 3.170(5) 5_655 ?
Bi3 Se3 2.7231(15) . ?
Bi3 Se1 2.9461(10) 7_546 ?
Bi3 Se1 2.9461(9) 7_556 ?
Bi3 Se3 3.0071(9) 7_556 ?
Bi3 Se3 3.0071(9) 7_546 ?
Bi3 Cu3 3.03(2) . ?
Se1 Cu4 2.331(13) 5_656 ?
Se1 Cu5 2.440(5) 7_556 ?
Se1 Cu5 2.440(5) 3_545 ?
Se1 Cu4 2.515(14) . ?
Se1 Cu3 2.556(19) 7_556 ?
Se1 Cu3 2.556(19) 7_546 ?
Se3 Cu3 2.18(2) 5_556 ?
Se3 Cu3 2.45(3) . ?
Se3 Cu5 2.539(9) . ?
Se3 Cu5 2.539(9) 5_556 ?
Se3 Cu4 2.579(11) 7_546 ?
Se3 Cu4 2.579(11) 7_556 ?
Cu3 Cu5 1.67(2) . ?
Cu3 Cu5 1.67(2) 5_556 ?
Cu3 Cu3 1.85(8) 5_556 ?
Cu3 Cu4 2.276(12) 3_445 ?
Cu3 Cu4 2.276(12) 3_455 ?
Cu3 Cu4 2.48(2) 7_546 ?
Cu3 Cu4 2.48(2) 7_556 ?
Cu3 Cu5 2.95(2) 1_545 ?
Cu4 Cu5 0.961(11) 7_556 ?
Cu4 Cu5 0.961(11) 3_545 ?
Cu4 Cu4 1.30(4) 5_656 ?
Cu5 Cu5 1.41(3) 5_566 ?
Cu5 Cu5 2.78(3) 5_556 ?

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
Cu1 Bi1 Se1 66(6) . . ?
Cu1 Bi1 Se4 53(3) . 3 ?
Se1 Bi1 Se4 93.72(4) . 3 ?
Cu1 Bi1 Se4 53(3) . 3_545 ?
Se1 Bi1 Se4 93.72(4) . 3_545 ?
Se4 Bi1 Se4 93.56(4) 3 3_545 ?
Cu1 Bi1 Se2A 132(2) . 3_445 ?
Se1 Bi1 Se2A 90.51(10) . 3_445 ?
Se4 Bi1 Se2A 174.47(9) 3 3_445 ?
Se4 Bi1 Se2A 89.71(3) 3_545 3_445 ?
Cu1 Bi1 Se2A 132(2) . 3_455 ?
Se1 Bi1 Se2A 90.51(10) . 3_455 ?
Se4 Bi1 Se2A 89.71(3) 3 3_455 ?
Se4 Bi1 Se2A 174.47(9) 3_545 3_455 ?
Se2A Bi1 Se2A 86.69(5) 3_445 3_455 ?
Cu1 Bi1 Se5 115(6) . 3_545 ?
Se1 Bi1 Se5 178.61(4) . 3_545 ?
Se4 Bi1 Se5 87.23(3) 3 3_545 ?
Se4 Bi1 Se5 87.23(3) 3_545 3_545 ?
Se2A Bi1 Se5 88.48(10) 3_445 3_545 ?
Se2A Bi1 Se5 88.48(10) 3_455 3_545 ?
Cu1 Bi1 Se2B 136.3(14) . 3_445 ?
Se1 Bi1 Se2B 98.8(3) . 3_445 ?
Se4 Bi1 Se2B 166.9(3) 3 3_445 ?
Se4 Bi1 Se2B 89.53(7) 3_545 3_445 ?
Se2A Bi1 Se2B 8.3(2) 3_445 3_445 ?
Se2A Bi1 Se2B 86.30(7) 3_455 3_445 ?
Se5 Bi1 Se2B 80.2(3) 3_545 3_445 ?
Cu1 Bi1 Se2B 136.3(14) . 3_455 ?
Se1 Bi1 Se2B 98.8(3) . 3_455 ?
Se4 Bi1 Se2B 89.53(7) 3 3_455 ?
Se4 Bi1 Se2B 166.9(3) 3_545 3_455 ?
Se2A Bi1 Se2B 86.30(7) 3_445 3_455 ?
Se2A Bi1 Se2B 8.3(2) 3_455 3_455 ?
Se5 Bi1 Se2B 80.2(3) 3_545 3_455 ?
Se2B Bi1 Se2B 84.73(17) 3_445 3_455 ?
Bi1 Cu1 Se4 115(4) . 3 ?
Bi1 Cu1 Se4 115(4) . 3_545 ?
Se4 Cu1 Se4 111(3) 3 3_545 ?
Bi1 Cu1 Se1 101(7) . . ?
Se4 Cu1 Se1 107(2) 3 . ?
Se4 Cu1 Se1 107(2) 3_545 . ?
Se2B Bi2 Se4 178.37(12) 5_655 . ?
Se2B Bi2 Se2B 85.3(3) 5_655 3_455 ?
Se4 Bi2 Se2B 95.8(3) . 3_455 ?
Se2B Bi2 Se2B 85.3(3) 5_655 3_445 ?
Se4 Bi2 Se2B 95.8(3) . 3_445 ?
Se2B Bi2 Se2B 92.45(15) 3_455 3_445 ?
Se2B Bi2 Se2A 94.12(15) 5_655 3_455 ?
Se4 Bi2 Se2A 87.02(11) . 3_455 ?
Se2B Bi2 Se2A 8.8(2) 3_455 3_455 ?
Se2B Bi2 Se2A 92.71(8) 3_445 3_455 ?
Se2B Bi2 Se2A 94.12(15) 5_655 3_445 ?
Se4 Bi2 Se2A 87.02(11) . 3_445 ?
Se2B Bi2 Se2A 92.71(8) 3_455 3_445 ?
Se2B Bi2 Se2A 8.8(2) 3_445 3_445 ?
Se2A Bi2 Se2A 91.61(6) 3_455 3_445 ?
Se2B Bi2 Se5 88.34(9) 5_655 1_545 ?
Se4 Bi2 Se5 90.49(2) . 1_545 ?
Se2B Bi2 Se5 173.3(3) 3_455 1_545 ?
Se2B Bi2 Se5 89.12(8) 3_445 1_545 ?
Se2A Bi2 Se5 177.05(9) 3_455 1_545 ?
Se2A Bi2 Se5 89.84(3) 3_445 1_545 ?
Se2B Bi2 Se5 88.34(9) 5_655 . ?
Se4 Bi2 Se5 90.49(2) . . ?
Se2B Bi2 Se5 89.12(8) 3_455 . ?
Se2B Bi2 Se5 173.3(3) 3_445 . ?
Se2A Bi2 Se5 89.84(3) 3_455 . ?
Se2A Bi2 Se5 177.05(9) 3_445 . ?
Se5 Bi2 Se5 88.605(18) 1_545 . ?
Se2B Bi2 Se2A 0.60(14) 5_655 5_655 ?
Se4 Bi2 Se2A 177.77(5) . 5_655 ?
Se2B Bi2 Se2A 85.7(3) 3_455 5_655 ?
Se2B Bi2 Se2A 85.7(3) 3_445 5_655 ?
Se2A Bi2 Se2A 94.53(11) 3_455 5_655 ?
Se2A Bi2 Se2A 94.53(11) 3_445 5_655 ?
Se5 Bi2 Se2A 87.92(3) 1_545 5_655 ?
Se5 Bi2 Se2A 87.92(3) . 5_655 ?
Se3 Bi3 Se1 79.86(4) . 7_546 ?
Se3 Bi3 Se1 79.86(4) . 7_556 ?
Se1 Bi3 Se1 90.60(4) 7_546 7_556 ?
Se3 Bi3 Se3 82.46(4) . 7_556 ?
Se1 Bi3 Se3 162.25(4) 7_546 7_556 ?
Se1 Bi3 Se3 87.84(3) 7_556 7_556 ?
Se3 Bi3 Se3 82.46(4) . 7_546 ?
Se1 Bi3 Se3 87.84(2) 7_546 7_546 ?
Se1 Bi3 Se3 162.25(4) 7_556 7_546 ?
Se3 Bi3 Se3 88.28(4) 7_556 7_546 ?
Se3 Bi3 Cu3 50.0(7) . . ?
Se1 Bi3 Cu3 50.6(3) 7_546 . ?
Se1 Bi3 Cu3 50.6(3) 7_556 . ?
Se3 Bi3 Cu3 117.1(4) 7_556 . ?
Se3 Bi3 Cu3 117.1(4) 7_546 . ?
Cu4 Se1 Cu5 23.1(3) 5_656 7_556 ?
Cu4 Se1 Cu5 23.1(3) 5_656 3_545 ?
Cu5 Se1 Cu5 33.6(7) 7_556 3_545 ?
Cu4 Se1 Cu4 30.9(9) 5_656 . ?
Cu5 Se1 Cu4 22.3(2) 7_556 . ?
Cu5 Se1 Cu4 22.3(2) 3_545 . ?
Cu4 Se1 Cu3 55.3(6) 5_656 7_556 ?
Cu5 Se1 Cu3 38.9(7) 7_556 7_556 ?
Cu5 Se1 Cu3 72.3(8) 3_545 7_556 ?
Cu4 Se1 Cu3 58.5(8) . 7_556 ?
Cu4 Se1 Cu3 55.3(6) 5_656 7_546 ?
Cu5 Se1 Cu3 72.3(8) 7_556 7_546 ?
Cu5 Se1 Cu3 38.9(7) 3_545 7_546 ?
Cu4 Se1 Cu3 58.5(8) . 7_546 ?
Cu3 Se1 Cu3 110.0(12) 7_556 7_546 ?
Cu4 Se1 Cu1 103(2) 5_656 . ?
Cu5 Se1 Cu1 117.3(19) 7_556 . ?
Cu5 Se1 Cu1 117.3(19) 3_545 . ?
Cu4 Se1 Cu1 134(2) . . ?
Cu3 Se1 Cu1 100.8(13) 7_556 . ?
Cu3 Se1 Cu1 100.8(13) 7_546 . ?
Cu4 Se1 Bi1 115.7(5) 5_656 . ?
Cu5 Se1 Bi1 129.58(10) 7_556 . ?
Cu5 Se1 Bi1 129.58(10) 3_545 . ?
Cu4 Se1 Bi1 146.6(4) . . ?
Cu3 Se1 Bi1 107.8(8) 7_556 . ?
Cu3 Se1 Bi1 107.8(8) 7_546 . ?
Cu1 Se1 Bi1 13(2) . . ?
Cu4 Se1 Bi3 112.8(3) 5_656 7_546 ?
Cu5 Se1 Bi3 114.0(2) 7_556 7_546 ?
Cu5 Se1 Bi3 89.7(3) 3_545 7_546 ?
Cu4 Se1 Bi3 91.7(3) . 7_546 ?
Cu3 Se1 Bi3 139.9(7) 7_556 7_546 ?
Cu3 Se1 Bi3 66.4(4) 7_546 7_546 ?
Cu1 Se1 Bi3 119.3(12) . 7_546 ?
Bi1 Se1 Bi3 111.19(4) . 7_546 ?
Cu4 Se1 Bi3 112.8(3) 5_656 7_556 ?
Cu5 Se1 Bi3 89.7(3) 7_556 7_556 ?
Cu5 Se1 Bi3 114.0(2) 3_545 7_556 ?
Cu4 Se1 Bi3 91.7(3) . 7_556 ?
Cu3 Se1 Bi3 66.4(4) 7_556 7_556 ?
Cu3 Se1 Bi3 139.9(7) 7_546 7_556 ?
Cu1 Se1 Bi3 119.3(12) . 7_556 ?
Bi1 Se1 Bi3 111.19(4) . 7_556 ?
Bi3 Se1 Bi3 90.61(4) 7_546 7_556 ?
Bi2 Se2A Bi2 91.61(6) 3_545 3 ?
Bi2 Se2A Bi1 175.18(17) 3_545 3 ?
Bi2 Se2A Bi1 90.700(18) 3 3 ?
Bi2 Se2A Bi1 90.700(18) 3_545 3_545 ?
Bi2 Se2A Bi1 175.18(17) 3 3_545 ?
Bi1 Se2A Bi1 86.69(5) 3 3_545 ?
Bi2 Se2A Bi2 85.47(11) 3_545 5_655 ?
Bi2 Se2A Bi2 85.47(11) 3 5_655 ?
Bi1 Se2A Bi2 90.50(10) 3 5_655 ?
Bi1 Se2A Bi2 90.50(10) 3_545 5_655 ?
Bi2 Se2B Bi2 94.7(3) 5_655 3_545 ?
Bi2 Se2B Bi2 94.7(3) 5_655 3 ?
Bi2 Se2B Bi2 92.45(15) 3_545 3 ?
Bi2 Se2B Bi1 98.3(3) 5_655 3 ?
Bi2 Se2B Bi1 166.5(6) 3_545 3 ?
Bi2 Se2B Bi1 89.96(7) 3 3 ?
Bi2 Se2B Bi1 98.3(3) 5_655 3_545 ?
Bi2 Se2B Bi1 89.96(7) 3_545 3_545 ?
Bi2 Se2B Bi1 166.5(6) 3 3_545 ?
Bi1 Se2B Bi1 84.73(17) 3 3_545 ?
Cu3 Se3 Cu3 46.6(17) 5_556 . ?
Cu3 Se3 Cu5 40.5(6) 5_556 . ?
Cu3 Se3 Cu5 39.0(4) . . ?
Cu3 Se3 Cu5 40.5(6) 5_556 5_556 ?
Cu3 Se3 Cu5 39.0(4) . 5_556 ?
Cu5 Se3 Cu5 66.3(6) . 5_556 ?
Cu3 Se3 Cu4 56.4(4) 5_556 7_546 ?
Cu3 Se3 Cu4 59.1(4) . 7_546 ?
Cu5 Se3 Cu4 87.6(6) . 7_546 ?
Cu5 Se3 Cu4 21.6(3) 5_556 7_546 ?
Cu3 Se3 Cu4 56.4(4) 5_556 7_556 ?
Cu3 Se3 Cu4 59.1(4) . 7_556 ?
Cu5 Se3 Cu4 21.6(3) . 7_556 ?
Cu5 Se3 Cu4 87.6(6) 5_556 7_556 ?
Cu4 Se3 Cu4 108.6(7) 7_546 7_556 ?
Cu3 Se3 Bi3 118.2(10) 5_556 . ?
Cu3 Se3 Bi3 71.6(7) . . ?
Cu5 Se3 Bi3 92.90(4) . . ?
Cu5 Se3 Bi3 92.90(4) 5_556 . ?
Cu4 Se3 Bi3 95.7(3) 7_546 . ?
Cu4 Se3 Bi3 95.7(3) 7_556 . ?
Cu3 Se3 Bi3 124.1(5) 5_556 7_556 ?
Cu3 Se3 Bi3 135.31(11) . 7_556 ?
Cu5 Se3 Bi3 101.7(3) . 7_556 ?
Cu5 Se3 Bi3 164.5(2) 5_556 7_556 ?
Cu4 Se3 Bi3 163.4(4) 7_546 7_556 ?
Cu4 Se3 Bi3 80.0(4) 7_556 7_556 ?
Bi3 Se3 Bi3 97.54(4) . 7_556 ?
Cu3 Se3 Bi3 124.1(5) 5_556 7_546 ?
Cu3 Se3 Bi3 135.31(11) . 7_546 ?
Cu5 Se3 Bi3 164.5(2) . 7_546 ?
Cu5 Se3 Bi3 101.7(3) 5_556 7_546 ?
Cu4 Se3 Bi3 80.0(4) 7_546 7_546 ?
Cu4 Se3 Bi3 163.4(4) 7_556 7_546 ?
Bi3 Se3 Bi3 97.54(4) . 7_546 ?
Bi3 Se3 Bi3 88.28(3) 7_556 7_546 ?
Cu1 Se4 Cu1 111(3) 3_445 3_455 ?
Cu1 Se4 Bi2 101.4(17) 3_445 . ?
Cu1 Se4 Bi2 101.4(17) 3_455 . ?
Cu1 Se4 Bi1 11.7(19) 3_445 3_445 ?
Cu1 Se4 Bi1 102.8(16) 3_455 3_445 ?
Bi2 Se4 Bi1 95.25(4) . 3_445 ?
Cu1 Se4 Bi1 102.8(16) 3_445 3_455 ?
Cu1 Se4 Bi1 11.7(19) 3_455 3_455 ?
Bi2 Se4 Bi1 95.25(4) . 3_455 ?
Bi1 Se4 Bi1 93.56(4) 3_445 3_455 ?
Bi2 Se5 Bi2 180.00(2) 5 1_565 ?
Bi2 Se5 Bi2 88.605(18) 5 5_565 ?
Bi2 Se5 Bi2 91.395(18) 1_565 5_565 ?
Bi2 Se5 Bi2 91.395(18) 5 . ?
Bi2 Se5 Bi2 88.605(18) 1_565 . ?
Bi2 Se5 Bi2 180.0 5_565 . ?
Bi2 Se5 Bi1 93.084(17) 5 3_455 ?
Bi2 Se5 Bi1 86.916(17) 1_565 3_455 ?
Bi2 Se5 Bi1 93.084(17) 5_565 3_455 ?
Bi2 Se5 Bi1 86.916(17) . 3_455 ?
Bi2 Se5 Bi1 86.916(17) 5 7 ?
Bi2 Se5 Bi1 93.084(17) 1_565 7 ?
Bi2 Se5 Bi1 86.916(17) 5_565 7 ?
Bi2 Se5 Bi1 93.084(17) . 7 ?
Bi1 Se5 Bi1 180.0 3_455 7 ?
Cu5 Cu3 Cu5 113(2) . 5_556 ?
Cu5 Cu3 Cu3 56.4(12) . 5_556 ?
Cu5 Cu3 Cu3 56.4(12) 5_556 5_556 ?
Cu5 Cu3 Se3 81.4(9) . 5_556 ?
Cu5 Cu3 Se3 81.4(9) 5_556 5_556 ?
Cu3 Cu3 Se3 74.3(13) 5_556 5_556 ?
Cu5 Cu3 Cu4 127.3(19) . 3_445 ?
Cu5 Cu3 Cu4 22.0(4) 5_556 3_445 ?
Cu3 Cu3 Cu4 73.1(10) 5_556 3_445 ?
Se3 Cu3 Cu4 70.7(7) 5_556 3_445 ?
Cu5 Cu3 Cu4 22.0(4) . 3_455 ?
Cu5 Cu3 Cu4 127.3(19) 5_556 3_455 ?
Cu3 Cu3 Cu4 73.1(10) 5_556 3_455 ?
Se3 Cu3 Cu4 70.7(7) 5_556 3_455 ?
Cu4 Cu3 Cu4 133.9(14) 3_445 3_455 ?
Cu5 Cu3 Se3 73.5(11) . . ?
Cu5 Cu3 Se3 73.5(11) 5_556 . ?
Cu3 Cu3 Se3 59.1(15) 5_556 . ?
Se3 Cu3 Se3 133.4(17) 5_556 . ?
Cu4 Cu3 Se3 94.4(11) 3_445 . ?
Cu4 Cu3 Se3 94.4(11) 3_455 . ?
Cu5 Cu3 Cu4 116.0(19) . 7_546 ?
Cu5 Cu3 Cu4 14.5(4) 5_556 7_546 ?
Cu3 Cu3 Cu4 61.4(9) 5_556 7_546 ?
Se3 Cu3 Cu4 95.9(9) 5_556 7_546 ?
Cu4 Cu3 Cu4 31.5(10) 3_445 7_546 ?
Cu4 Cu3 Cu4 134.6(17) 3_455 7_546 ?
Se3 Cu3 Cu4 63.1(8) . 7_546 ?
Cu5 Cu3 Cu4 14.5(4) . 7_556 ?
Cu5 Cu3 Cu4 116.0(19) 5_556 7_556 ?
Cu3 Cu3 Cu4 61.4(9) 5_556 7_556 ?
Se3 Cu3 Cu4 95.9(9) 5_556 7_556 ?
Cu4 Cu3 Cu4 134.6(17) 3_445 7_556 ?
Cu4 Cu3 Cu4 31.5(10) 3_455 7_556 ?
Se3 Cu3 Cu4 63.1(8) . 7_556 ?
Cu4 Cu3 Cu4 115.3(16) 7_546 7_556 ?
Cu5 Cu3 Se1 66.8(5) . 7_556 ?
Cu5 Cu3 Se1 166.0(13) 5_556 7_556 ?
Cu3 Cu3 Se1 121.4(10) 5_556 7_556 ?
Se3 Cu3 Se1 111.9(7) 5_556 7_556 ?
Cu4 Cu3 Se1 165.5(17) 3_445 7_556 ?
Cu4 Cu3 Se1 57.3(3) 3_455 7_556 ?
Se3 Cu3 Se1 93.4(6) . 7_556 ?
Cu4 Cu3 Se1 152.0(10) 7_546 7_556 ?
Cu4 Cu3 Se1 59.9(3) 7_556 7_556 ?
Cu5 Cu3 Se1 166.0(13) . 7_546 ?
Cu5 Cu3 Se1 66.8(5) 5_556 7_546 ?
Cu3 Cu3 Se1 121.4(10) 5_556 7_546 ?
Se3 Cu3 Se1 111.9(7) 5_556 7_546 ?
Cu4 Cu3 Se1 57.3(3) 3_445 7_546 ?
Cu4 Cu3 Se1 165.5(17) 3_455 7_546 ?
Se3 Cu3 Se1 93.4(6) . 7_546 ?
Cu4 Cu3 Se1 59.9(3) 7_546 7_546 ?
Cu4 Cu3 Se1 152.0(10) 7_556 7_546 ?
Se1 Cu3 Se1 110.0(12) 7_556 7_546 ?
Cu5 Cu3 Cu5 128.2(18) . 1_545 ?
Cu5 Cu3 Cu5 15.4(6) 5_556 1_545 ?
Cu3 Cu3 Cu5 71.8(7) 5_556 1_545 ?
Se3 Cu3 Cu5 85.1(5) 5_556 1_545 ?
Cu4 Cu3 Cu5 15.2(5) 3_445 1_545 ?
Cu4 Cu3 Cu5 141.5(14) 3_455 1_545 ?
Se3 Cu3 Cu5 80.8(7) . 1_545 ?
Cu4 Cu3 Cu5 17.8(4) 7_546 1_545 ?
Cu4 Cu3 Cu5 130.7(15) 7_556 1_545 ?
Se1 Cu3 Cu5 160.2(10) 7_556 1_545 ?
Se1 Cu3 Cu5 52.03(11) 7_546 1_545 ?
Cu5 Cu4 Cu5 95(3) 7_556 3_545 ?
Cu5 Cu4 Cu4 47.3(14) 7_556 5_656 ?
Cu5 Cu4 Cu4 47.3(14) 3_545 5_656 ?
Cu5 Cu4 Cu3 40.6(11) 7_556 3 ?
Cu5 Cu4 Cu3 126.3(19) 3_545 3 ?
Cu4 Cu4 Cu3 82.9(10) 5_656 3 ?
Cu5 Cu4 Cu3 126.3(19) 7_556 3_545 ?
Cu5 Cu4 Cu3 40.6(11) 3_545 3_545 ?
Cu4 Cu4 Cu3 82.9(10) 5_656 3_545 ?
Cu3 Cu4 Cu3 133.9(14) 3 3_545 ?
Cu5 Cu4 Se1 84.8(9) 7_556 5_656 ?
Cu5 Cu4 Se1 84.8(9) 3_545 5_656 ?
Cu4 Cu4 Se1 82.3(12) 5_656 5_656 ?
Cu3 Cu4 Se1 67.4(8) 3 5_656 ?
Cu3 Cu4 Se1 67.4(8) 3_545 5_656 ?
Cu5 Cu4 Cu3 109.9(18) 7_556 7_546 ?
Cu5 Cu4 Cu3 25.8(9) 3_545 7_546 ?
Cu4 Cu4 Cu3 65.6(8) 5_656 7_546 ?
Cu3 Cu4 Cu3 148.5(10) 3 7_546 ?
Cu3 Cu4 Cu3 45.4(17) 3_545 7_546 ?
Se1 Cu4 Cu3 106.4(8) 5_656 7_546 ?
Cu5 Cu4 Cu3 25.8(8) 7_556 7_556 ?
Cu5 Cu4 Cu3 109.9(18) 3_545 7_556 ?
Cu4 Cu4 Cu3 65.6(8) 5_656 7_556 ?
Cu3 Cu4 Cu3 45.4(17) 3 7_556 ?
Cu3 Cu4 Cu3 148.5(10) 3_545 7_556 ?
Se1 Cu4 Cu3 106.4(8) 5_656 7_556 ?
Cu3 Cu4 Cu3 115.3(16) 7_546 7_556 ?
Cu5 Cu4 Se1 74.5(9) 7_556 . ?
Cu5 Cu4 Se1 74.5(9) 3_545 . ?
Cu4 Cu4 Se1 66.7(11) 5_656 . ?
Cu3 Cu4 Se1 107.0(10) 3 . ?
Cu3 Cu4 Se1 107.0(10) 3_545 . ?
Se1 Cu4 Se1 149.1(9) 5_656 . ?
Cu3 Cu4 Se1 61.6(8) 7_546 . ?
Cu3 Cu4 Se1 61.6(8) 7_556 . ?
Cu5 Cu4 Se3 165.0(13) 7_556 7_546 ?
Cu5 Cu4 Se3 76.9(10) 3_545 7_546 ?
Cu4 Cu4 Se3 123.0(5) 5_656 7_546 ?
Cu3 Cu4 Se3 153.2(12) 3 7_546 ?
Cu3 Cu4 Se3 53.0(5) 3_545 7_546 ?
Se1 Cu4 Se3 106.3(4) 5_656 7_546 ?
Cu3 Cu4 Se3 57.8(6) 7_546 7_546 ?
Cu3 Cu4 Se3 147.1(9) 7_556 7_546 ?
Se1 Cu4 Se3 91.3(3) . 7_546 ?
Cu5 Cu4 Se3 76.9(10) 7_556 7_556 ?
Cu5 Cu4 Se3 165.0(13) 3_545 7_556 ?
Cu4 Cu4 Se3 123.0(5) 5_656 7_556 ?
Cu3 Cu4 Se3 53.0(5) 3 7_556 ?
Cu3 Cu4 Se3 153.2(12) 3_545 7_556 ?
Se1 Cu4 Se3 106.3(4) 5_656 7_556 ?
Cu3 Cu4 Se3 147.1(9) 7_546 7_556 ?
Cu3 Cu4 Se3 57.8(6) 7_556 7_556 ?
Se1 Cu4 Se3 91.3(3) . 7_556 ?
Se3 Cu4 Se3 108.6(7) 7_546 7_556 ?
Cu4 Cu5 Cu4 85(3) 7_556 3_455 ?
Cu4 Cu5 Cu5 42.7(14) 7_556 5_566 ?
Cu4 Cu5 Cu5 42.7(14) 3_455 5_566 ?
Cu4 Cu5 Cu3 117.4(14) 7_556 5_556 ?
Cu4 Cu5 Cu3 139.7(12) 3_455 5_556 ?
Cu5 Cu5 Cu3 146.4(12) 5_566 5_556 ?
Cu4 Cu5 Cu3 139.7(12) 7_556 . ?
Cu4 Cu5 Cu3 117.4(14) 3_455 . ?
Cu5 Cu5 Cu3 146.4(12) 5_566 . ?
Cu3 Cu5 Cu3 67(2) 5_556 . ?
Cu4 Cu5 Se1 83.2(10) 7_556 7_556 ?
Cu4 Cu5 Se1 72.1(9) 3_455 7_556 ?
Cu5 Cu5 Se1 73.2(4) 5_566 7_556 ?
Cu3 Cu5 Se1 138.8(12) 5_556 7_556 ?
Cu3 Cu5 Se1 74.3(10) . 7_556 ?
Cu4 Cu5 Se1 72.1(9) 7_556 3_455 ?
Cu4 Cu5 Se1 83.2(9) 3_455 3_455 ?
Cu5 Cu5 Se1 73.2(4) 5_566 3_455 ?
Cu3 Cu5 Se1 74.3(10) 5_556 3_455 ?
Cu3 Cu5 Se1 138.8(12) . 3_455 ?
Se1 Cu5 Se1 146.4(7) 7_556 3_455 ?
Cu4 Cu5 Se3 81.5(11) 7_556 . ?
Cu4 Cu5 Se3 162.0(14) 3_455 . ?
Cu5 Cu5 Se3 123.1(3) 5_566 . ?
Cu3 Cu5 Se3 58.1(8) 5_556 . ?
Cu3 Cu5 Se3 67.5(10) . . ?
Se1 Cu5 Se3 94.02(11) 7_556 . ?
Se1 Cu5 Se3 104.25(13) 3_455 . ?
Cu4 Cu5 Se3 162.0(14) 7_556 5_556 ?
Cu4 Cu5 Se3 81.5(11) 3_455 5_556 ?
Cu5 Cu5 Se3 123.1(3) 5_566 5_556 ?
Cu3 Cu5 Se3 67.5(10) 5_556 5_556 ?
Cu3 Cu5 Se3 58.1(8) . 5_556 ?
Se1 Cu5 Se3 104.25(13) 7_556 5_556 ?
Se1 Cu5 Se3 94.02(11) 3_455 5_556 ?
Se3 Cu5 Se3 113.7(6) . 5_556 ?
Cu4 Cu5 Cu5 137.3(14) 7_556 5_556 ?
Cu4 Cu5 Cu5 137.3(14) 3_455 5_556 ?
Cu5 Cu5 Cu5 180.000(13) 5_566 5_556 ?
Cu3 Cu5 Cu5 33.6(12) 5_556 5_556 ?
Cu3 Cu5 Cu5 33.6(12) . 5_556 ?
Se1 Cu5 Cu5 106.8(4) 7_556 5_556 ?
Se1 Cu5 Cu5 106.8(4) 3_455 5_556 ?
Se3 Cu5 Cu5 56.9(3) . 5_556 ?
Se3 Cu5 Cu5 56.9(3) 5_556 5_556 ?
Cu4 Cu5 Cu3 52.3(14) 7_556 1_565 ?
Cu4 Cu5 Cu3 38.5(14) 3_455 1_565 ?
Cu5 Cu5 Cu3 18.2(7) 5_566 1_565 ?
Cu3 Cu5 Cu3 164.6(6) 5_556 1_565 ?
Cu3 Cu5 Cu3 128.2(18) . 1_565 ?
Se1 Cu5 Cu3 55.7(7) 7_556 1_565 ?
Se1 Cu5 Cu3 90.8(8) 3_455 1_565 ?
Se3 Cu5 Cu3 124.1(5) . 1_565 ?
Se3 Cu5 Cu3 118.6(6) 5_556 1_565 ?
Cu5 Cu5 Cu3 161.8(7) 5_556 1_565 ?
Cu4 Cu5 Cu3 38.5(14) 7_556 5_566 ?
Cu4 Cu5 Cu3 52.3(15) 3_455 5_566 ?
Cu5 Cu5 Cu3 18.2(7) 5_566 5_566 ?
Cu3 Cu5 Cu3 128.2(18) 5_556 5_566 ?
Cu3 Cu5 Cu3 164.6(6) . 5_566 ?
Se1 Cu5 Cu3 90.8(8) 7_556 5_566 ?
Se1 Cu5 Cu3 55.7(7) 3_455 5_566 ?
Se3 Cu5 Cu3 118.6(6) . 5_566 ?
Se3 Cu5 Cu3 124.1(5) 5_556 5_566 ?
Cu5 Cu5 Cu3 161.8(7) 5_556 5_566 ?
Cu3 Cu5 Cu3 36.5(14) 1_565 5_566 ?

_refine_diff_density_max         2.474
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.325



####################################################################### 
# 
# 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_CF215A_K3_250
_database_code_depnum_ccdc_archive 'CCDC 2088555'
loop_
_audit_author_name
_audit_author_address
'Prof. Dr. Oliver Oeckler'
;University Leipzig
Germany
;
_audit_update_record             
;
2021-06-07 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_CF215A_K3_250       
;
PROBLEM: Check Calcd Resid. Dens.  0.89A   From Bi1             2.67 eA-3
RESPONSE: author's comment: Residual electron densities in this range next to sites occupied by very heavy elements like Bi are not unusual in disordered compounds as displacement ellipsoids cannot perfectly model the disorder. Such residual densities have typically been reported for related compounds. Attempts to include these peaks in the refinement led to insignificant occupancy factors. This is probably because the measurement was performed at a high temperature of 250 \%C, where the electron densities are rather smeared out.
;
_vrf_PLAT077_CF215A_K3_250       
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: author's comment: The structure is highly disordered. Most of the cation positions are mixed occupied and/or contain cation vacancies.
;
_vrf_PLAT242_CF215A_K3_250       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Se5 Check
RESPONSE: author's comment: This is a consequence of the cation disorder that also influences the a.d.p.?s of anions, whose split positions cannot be resolved.
;
_vrf_PLAT911_CF215A_K3_250       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          8 Report
RESPONSE: author's comment: These are a few reflections shaded by the beamstop and by the heat blower.
;
_vrf_PLAT971_CF215A_K3_250_2     
;
PROBLEM: Check Calcd Resid. Dens.  0.82A   From Se2             2.38 eA-3
RESPONSE: author's comment: Residual electron densities of less than 2.4 e/\%A3 next to sites occupied by heavy elements like Bi are not unusual in disordered compounds as displacement ellipsoids cannot perfectly model the disorder. Such (and even much higher) residual densities have typically been reported for related compounds.
;
_vrf_PLAT972_CF215A_K3_250       
;
PROBLEM: Check Calcd Resid. Dens.  1.47A   From Se1B           -1.64 eA-3
RESPONSE: author's comment: Residual electron densities of less than 2.4 e/\%A3 next to sites occupied by heavy elements like Bi are not unusual in disordered compounds as displacement ellipsoids cannot perfectly model the disorder. Such (and even much higher) residual densities have typically been reported for related compounds.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag0.80 Bi10.80 Cu2.80 Se18'
_chemical_formula_weight         3942.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3240 0.8257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se 0.2367 1.4831 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -1.6473 0.7167 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -1.3494 7.2566 '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                   13.7559(15)
_cell_length_b                   4.1949(5)
_cell_length_c                   15.3595(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.560(9)
_cell_angle_gamma                90
_cell_volume                     874.01(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    523(2)
_cell_measurement_reflns_used    10559
_cell_measurement_theta_min      2.085
_cell_measurement_theta_max      26.265

_exptl_crystal_description       'irregular polyhedron'
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.490
_exptl_crystal_F_000             1627
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    40.681
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1641
_exptl_absorpt_correction_T_max  0.4519
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      523(2)
_diffrn_radiation_wavelength     0.56083
_diffrn_radiation_type           AgK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4739
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.430
_diffrn_reflns_theta_max         20.510
_diffrn_reflns_theta_full        19.664
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             1008
_reflns_number_gt                773
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0553P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00129(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1008
_refine_ls_number_parameters     75
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.006
_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 0.45139(6) 0.000000 0.18957(6) 0.0372(3) Uani 0.915(4) 2 d S T P . .
Ag1 Ag 0.45139(6) 0.000000 0.18957(6) 0.0372(3) Uani 0.056(6) 2 d S T P . .
Bi2 Bi 0.15173(6) 0.000000 0.06371(9) 0.0380(4) Uani 0.785(4) 2 d S T P . .
Ag2 Ag 0.15173(6) 0.000000 0.06371(9) 0.0380(4) Uani 0.144(6) 2 d S T P . .
Cu2 Cu 0.154(7) 0.000000 0.022(8) 0.12(4) Uiso 0.071(4) 2 d S . P . .
Bi3 Bi 0.24341(6) 0.000000 0.62209(6) 0.0517(3) Uani 1 2 d S T P . .
Se1A Se 0.4026(4) 0.000000 0.3602(6) 0.0312(14) Uani 0.93(4) 2 d S T P . .
Se1B Se 0.386(4) 0.000000 0.326(8) 0.039(12) Uiso 0.07(4) 2 d S . P . .
Se2 Se 0.79358(14) 0.000000 0.12445(16) 0.0425(5) Uani 1 2 d S T P . .
Se3 Se 0.13830(13) 0.000000 0.45551(12) 0.0311(4) Uani 1 2 d S T P . .
Se4 Se 0.09445(13) 0.000000 0.22996(14) 0.0352(5) Uani 1 2 d S T P . .
Se5 Se 0.000000 0.500000 0.000000 0.0284(5) Uani 1 4 d S T P . .
Cu3 Cu -0.021(3) 0.000000 0.440(3) 0.077(12) Uiso 0.096(7) 2 d S . P . .
Cu4 Cu 0.453(2) 0.000000 0.530(2) 0.075(8) Uiso 0.149(8) 2 d S . P . .
Cu5 Cu 0.000000 0.315(4) 0.500000 0.062(4) Uiso 0.248(8) 2 d S . P . .
Cu6 Cu 0.492(2) 0.000000 0.5122(17) 0.034(6) Uiso 0.136(8) 2 d S . 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 Se1B 2.41(10) . ?
Bi1 Se1A 2.811(8) . ?
Bi1 Se4 2.8724(14) 3 ?
Bi1 Se4 2.8724(14) 3_545 ?
Bi1 Se2 3.0645(15) 3_445 ?
Bi1 Se2 3.0645(15) 3_455 ?
Bi1 Se5 3.0939(8) 3_545 ?
Bi2 Cu2 0.65(13) . ?
Bi2 Se4 2.795(2) . ?
Bi2 Se2 2.9107(15) 3_455 ?
Bi2 Se2 2.9107(15) 3_445 ?
Bi2 Se5 3.0058(7) 1_545 ?
Bi2 Se5 3.0058(7) . ?
Bi2 Se2 3.105(3) 5_655 ?
Cu2 Se2 2.46(12) 5_655 ?
Bi3 Se3 2.722(2) . ?
Bi3 Se1A 2.948(2) 7_546 ?
Bi3 Se1A 2.948(2) 7_556 ?
Bi3 Se1B 2.95(4) 7_546 ?
Bi3 Se1B 2.95(4) 7_556 ?
Bi3 Se3 3.0185(13) 7_556 ?
Bi3 Se3 3.0185(13) 7_546 ?
Bi3 Cu3 3.05(4) 5_556 ?
Se1A Se1B 0.53(11) . ?
Se1A Cu6 2.24(3) 5_656 ?
Se1A Cu4 2.38(3) 5_656 ?
Se1A Cu6 2.45(3) . ?
Se1A Cu5 2.460(11) 7_556 ?
Se1A Cu5 2.460(11) 3_545 ?
Se1A Cu3 2.57(3) 3 ?
Se1A Cu3 2.57(3) 3_545 ?
Se1A Cu4 2.59(3) . ?
Se1B Cu6 2.75(12) 5_656 ?
Se1B Cu4 2.85(11) 5_656 ?
Se1B Cu3 2.89(8) 3 ?
Se1B Cu3 2.89(8) 3_545 ?
Se3 Cu3 2.16(4) . ?
Se3 Cu3 2.46(4) 5_556 ?
Se3 Cu4 2.475(17) 7_546 ?
Se3 Cu4 2.475(17) 7_556 ?
Se3 Cu5 2.504(9) 5_556 ?
Se3 Cu5 2.504(9) . ?
Se3 Cu6 2.857(18) 7_546 ?
Se3 Cu6 2.857(18) 7_556 ?
Cu3 Cu5 1.61(3) 5_556 ?
Cu3 Cu5 1.61(3) . ?
Cu3 Cu3 1.84(9) 5_556 ?
Cu3 Cu6 2.235(18) 7_556 ?
Cu3 Cu6 2.235(18) 7_546 ?
Cu3 Cu4 2.31(2) 7_556 ?
Cu3 Cu4 2.31(2) 7_546 ?
Cu3 Cu6 2.36(2) 3_455 ?
Cu3 Cu6 2.36(2) 3_445 ?
Cu4 Cu6 0.64(3) . ?
Cu4 Cu6 1.07(5) 5_656 ?
Cu4 Cu5 1.15(2) 7_556 ?
Cu4 Cu5 1.15(2) 3_545 ?
Cu4 Cu4 1.71(7) 5_656 ?
Cu5 Cu6 0.808(15) 3_455 ?
Cu5 Cu6 0.808(15) 7_556 ?
Cu5 Cu5 1.55(3) 5_566 ?
Cu5 Cu5 2.65(3) 5_556 ?
Cu6 Cu6 0.46(5) 5_656 ?

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
Se1B Bi1 Se1A 7.8(19) . . ?
Se1B Bi1 Se4 98.7(13) . 3 ?
Se1A Bi1 Se4 93.43(11) . 3 ?
Se1B Bi1 Se4 98.7(13) . 3_545 ?
Se1A Bi1 Se4 93.43(11) . 3_545 ?
Se4 Bi1 Se4 93.81(6) 3 3_545 ?
Se1B Bi1 Se2 86.5(14) . 3_445 ?
Se1A Bi1 Se2 92.20(12) . 3_445 ?
Se4 Bi1 Se2 173.22(6) 3 3_445 ?
Se4 Bi1 Se2 89.63(4) 3_545 3_445 ?
Se1B Bi1 Se2 86.5(14) . 3_455 ?
Se1A Bi1 Se2 92.20(12) . 3_455 ?
Se4 Bi1 Se2 89.63(4) 3 3_455 ?
Se4 Bi1 Se2 173.22(6) 3_545 3_455 ?
Se2 Bi1 Se2 86.38(5) 3_445 3_455 ?
Se1B Bi1 Se5 171(2) . 3_545 ?
Se1A Bi1 Se5 178.69(15) . 3_545 ?
Se4 Bi1 Se5 87.47(4) 3 3_545 ?
Se4 Bi1 Se5 87.47(4) 3_545 3_545 ?
Se2 Bi1 Se5 86.84(5) 3_445 3_545 ?
Se2 Bi1 Se5 86.84(5) 3_455 3_545 ?
Cu2 Bi2 Se4 167(8) . . ?
Cu2 Bi2 Se2 100(6) . 3_455 ?
Se4 Bi2 Se2 89.02(6) . 3_455 ?
Cu2 Bi2 Se2 100(6) . 3_445 ?
Se4 Bi2 Se2 89.02(6) . 3_445 ?
Se2 Bi2 Se2 92.21(6) 3_455 3_445 ?
Cu2 Bi2 Se5 80(6) . 1_545 ?
Se4 Bi2 Se5 90.66(4) . 1_545 ?
Se2 Bi2 Se5 178.12(4) 3_455 1_545 ?
Se2 Bi2 Se5 89.64(3) 3_445 1_545 ?
Cu2 Bi2 Se5 80(6) . . ?
Se4 Bi2 Se5 90.66(4) . . ?
Se2 Bi2 Se5 89.64(3) 3_455 . ?
Se2 Bi2 Se5 178.12(4) 3_445 . ?
Se5 Bi2 Se5 88.50(3) 1_545 . ?
Cu2 Bi2 Se2 11(8) . 5_655 ?
Se4 Bi2 Se2 177.68(6) . 5_655 ?
Se2 Bi2 Se2 92.59(6) 3_455 5_655 ?
Se2 Bi2 Se2 92.59(6) 3_445 5_655 ?
Se5 Bi2 Se2 87.68(4) 1_545 5_655 ?
Se5 Bi2 Se2 87.68(4) . 5_655 ?
Bi2 Cu2 Se2 166(10) . 5_655 ?
Se3 Bi3 Se1A 79.8(2) . 7_546 ?
Se3 Bi3 Se1A 79.8(2) . 7_556 ?
Se1A Bi3 Se1A 90.72(9) 7_546 7_556 ?
Se3 Bi3 Se1B 90(2) . 7_546 ?
Se1A Bi3 Se1B 10(2) 7_546 7_546 ?
Se1A Bi3 Se1B 91.6(6) 7_556 7_546 ?
Se3 Bi3 Se1B 90(2) . 7_556 ?
Se1A Bi3 Se1B 91.6(6) 7_546 7_556 ?
Se1A Bi3 Se1B 10(2) 7_556 7_556 ?
Se1B Bi3 Se1B 90.7(14) 7_546 7_556 ?
Se3 Bi3 Se3 82.29(5) . 7_556 ?
Se1A Bi3 Se3 162.0(2) 7_546 7_556 ?
Se1A Bi3 Se3 87.84(5) 7_556 7_556 ?
Se1B Bi3 Se3 172(2) 7_546 7_556 ?
Se1B Bi3 Se3 90.2(9) 7_556 7_556 ?
Se3 Bi3 Se3 82.29(5) . 7_546 ?
Se1A Bi3 Se3 87.84(5) 7_546 7_546 ?
Se1A Bi3 Se3 162.0(2) 7_556 7_546 ?
Se1B Bi3 Se3 90.2(9) 7_546 7_546 ?
Se1B Bi3 Se3 172(2) 7_556 7_546 ?
Se3 Bi3 Se3 88.03(5) 7_556 7_546 ?
Se3 Bi3 Cu3 50.0(8) . 5_556 ?
Se1A Bi3 Cu3 50.6(3) 7_546 5_556 ?
Se1A Bi3 Cu3 50.6(3) 7_556 5_556 ?
Se1B Bi3 Cu3 57.5(16) 7_546 5_556 ?
Se1B Bi3 Cu3 57.5(16) 7_556 5_556 ?
Se3 Bi3 Cu3 117.1(5) 7_556 5_556 ?
Se3 Bi3 Cu3 117.1(5) 7_546 5_556 ?
Se1B Se1A Cu6 164(5) . 5_656 ?
Se1B Se1A Cu4 149(5) . 5_656 ?
Cu6 Se1A Cu4 15.6(7) 5_656 5_656 ?
Se1B Se1A Cu6 174(5) . . ?
Cu6 Se1A Cu6 10.0(13) 5_656 . ?
Cu4 Se1A Cu6 25.6(13) 5_656 . ?
Se1B Se1A Cu5 159(2) . 7_556 ?
Cu6 Se1A Cu5 19.1(3) 5_656 7_556 ?
Cu4 Se1A Cu5 27.5(6) 5_656 7_556 ?
Cu6 Se1A Cu5 18.9(3) . 7_556 ?
Se1B Se1A Cu5 159(2) . 3_545 ?
Cu6 Se1A Cu5 19.1(3) 5_656 3_545 ?
Cu4 Se1A Cu5 27.5(6) 5_656 3_545 ?
Cu6 Se1A Cu5 18.9(3) . 3_545 ?
Cu5 Se1A Cu5 36.7(7) 7_556 3_545 ?
Se1B Se1A Cu3 122.7(14) . 3 ?
Cu6 Se1A Cu3 55.0(8) 5_656 3 ?
Cu4 Se1A Cu3 55.5(8) 5_656 3 ?
Cu6 Se1A Cu3 56.2(8) . 3 ?
Cu5 Se1A Cu3 37.3(9) 7_556 3 ?
Cu5 Se1A Cu3 73.7(10) 3_545 3 ?
Se1B Se1A Cu3 122.7(14) . 3_545 ?
Cu6 Se1A Cu3 55.0(8) 5_656 3_545 ?
Cu4 Se1A Cu3 55.5(8) 5_656 3_545 ?
Cu6 Se1A Cu3 56.2(8) . 3_545 ?
Cu5 Se1A Cu3 73.7(9) 7_556 3_545 ?
Cu5 Se1A Cu3 37.3(9) 3_545 3_545 ?
Cu3 Se1A Cu3 109.6(16) 3 3_545 ?
Se1B Se1A Cu4 171(5) . . ?
Cu6 Se1A Cu4 24.3(12) 5_656 . ?
Cu4 Se1A Cu4 39.9(14) 5_656 . ?
Cu6 Se1A Cu4 14.3(6) . . ?
Cu5 Se1A Cu4 26.2(5) 7_556 . ?
Cu5 Se1A Cu4 26.2(5) 3_545 . ?
Cu3 Se1A Cu4 59.8(9) 3 . ?
Cu3 Se1A Cu4 59.8(9) 3_545 . ?
Se1B Se1A Bi1 38(5) . . ?
Cu6 Se1A Bi1 126.7(7) 5_656 . ?
Cu4 Se1A Bi1 111.1(8) 5_656 . ?
Cu6 Se1A Bi1 136.7(6) . . ?
Cu5 Se1A Bi1 129.35(16) 7_556 . ?
Cu5 Se1A Bi1 129.35(16) 3_545 . ?
Cu3 Se1A Bi1 107.6(9) 3 . ?
Cu3 Se1A Bi1 107.6(9) 3_545 . ?
Cu4 Se1A Bi1 151.0(7) . . ?
Se1B Se1A Bi3 85(3) . 7_546 ?
Cu6 Se1A Bi3 105.7(5) 5_656 7_546 ?
Cu4 Se1A Bi3 115.8(5) 5_656 7_546 ?
Cu6 Se1A Bi3 98.9(5) . 7_546 ?
Cu5 Se1A Bi3 115.1(4) 7_556 7_546 ?
Cu5 Se1A Bi3 88.6(3) 3_545 7_546 ?
Cu3 Se1A Bi3 140.3(9) 3 7_546 ?
Cu3 Se1A Bi3 66.9(8) 3_545 7_546 ?
Cu4 Se1A Bi3 88.9(5) . 7_546 ?
Bi1 Se1A Bi3 111.0(3) . 7_546 ?
Se1A Se1B Bi1 134(5) . . ?
Se1A Se1B Cu6 13(4) . 5_656 ?
Bi1 Se1B Cu6 121.9(19) . 5_656 ?
Se1A Se1B Cu4 26(4) . 5_656 ?
Bi1 Se1B Cu4 108.9(16) . 5_656 ?
Cu6 Se1B Cu4 13.0(7) 5_656 5_656 ?
Se1A Se1B Cu3 48.4(19) . 3 ?
Bi1 Se1B Cu3 109.7(14) . 3 ?
Cu6 Se1B Cu3 46.6(18) 5_656 3 ?
Cu4 Se1B Cu3 47.4(17) 5_656 3 ?
Se1A Se1B Cu3 48.4(19) . 3_545 ?
Bi1 Se1B Cu3 109.7(14) . 3_545 ?
Cu6 Se1B Cu3 46.6(18) 5_656 3_545 ?
Cu4 Se1B Cu3 47.4(17) 5_656 3_545 ?
Cu3 Se1B Cu3 93(4) 3 3_545 ?
Se1A Se1B Bi3 85(5) . 7_546 ?
Bi1 Se1B Bi3 124(3) . 7_546 ?
Cu6 Se1B Bi3 93(3) 5_656 7_546 ?
Cu4 Se1B Bi3 102(3) 5_656 7_546 ?
Cu3 Se1B Bi3 125(4) 3 7_546 ?
Cu3 Se1B Bi3 63.1(14) 3_545 7_546 ?
Se1A Se1B Bi3 85(5) . 7_556 ?
Bi1 Se1B Bi3 124(3) . 7_556 ?
Cu6 Se1B Bi3 93(3) 5_656 7_556 ?
Cu4 Se1B Bi3 102(3) 5_656 7_556 ?
Cu3 Se1B Bi3 63.1(14) 3 7_556 ?
Cu3 Se1B Bi3 125(4) 3_545 7_556 ?
Bi3 Se1B Bi3 90.7(14) 7_546 7_556 ?
Cu2 Se2 Bi2 89.4(16) 5_655 3_545 ?
Cu2 Se2 Bi2 89.4(16) 5_655 3 ?
Bi2 Se2 Bi2 92.20(6) 3_545 3 ?
Cu2 Se2 Bi1 90.0(17) 5_655 3 ?
Bi2 Se2 Bi1 177.02(5) 3_545 3 ?
Bi2 Se2 Bi1 90.70(2) 3 3 ?
Cu2 Se2 Bi1 90.0(17) 5_655 3_545 ?
Bi2 Se2 Bi1 90.70(2) 3_545 3_545 ?
Bi2 Se2 Bi1 177.02(5) 3 3_545 ?
Bi1 Se2 Bi1 86.38(5) 3 3_545 ?
Cu2 Se2 Bi2 3(2) 5_655 5_655 ?
Bi2 Se2 Bi2 87.41(6) 3_545 5_655 ?
Bi2 Se2 Bi2 87.41(6) 3 5_655 ?
Bi1 Se2 Bi2 92.05(5) 3 5_655 ?
Bi1 Se2 Bi2 92.05(5) 3_545 5_655 ?
Cu3 Se3 Cu3 46(2) . 5_556 ?
Cu3 Se3 Cu4 59.2(6) . 7_546 ?
Cu3 Se3 Cu4 62.8(7) 5_556 7_546 ?
Cu3 Se3 Cu4 59.2(6) . 7_556 ?
Cu3 Se3 Cu4 62.8(7) 5_556 7_556 ?
Cu4 Se3 Cu4 115.8(12) 7_546 7_556 ?
Cu3 Se3 Cu5 39.5(7) . 5_556 ?
Cu3 Se3 Cu5 37.8(6) 5_556 5_556 ?
Cu4 Se3 Cu5 26.7(7) 7_546 5_556 ?
Cu4 Se3 Cu5 90.1(8) 7_556 5_556 ?
Cu3 Se3 Cu5 39.5(7) . . ?
Cu3 Se3 Cu5 37.8(6) 5_556 . ?
Cu4 Se3 Cu5 90.1(8) 7_546 . ?
Cu4 Se3 Cu5 26.7(7) 7_556 . ?
Cu5 Se3 Cu5 63.8(6) 5_556 . ?
Cu3 Se3 Bi3 118.3(11) . . ?
Cu3 Se3 Bi3 72.0(10) 5_556 . ?
Cu4 Se3 Bi3 96.7(7) 7_546 . ?
Cu4 Se3 Bi3 96.7(7) 7_556 . ?
Cu5 Se3 Bi3 93.01(6) 5_556 . ?
Cu5 Se3 Bi3 93.01(6) . . ?
Cu3 Se3 Cu6 50.6(6) . 7_546 ?
Cu3 Se3 Cu6 52.2(5) 5_556 7_546 ?
Cu4 Se3 Cu6 11.1(5) 7_546 7_546 ?
Cu4 Se3 Cu6 105.2(9) 7_556 7_546 ?
Cu5 Se3 Cu6 15.6(4) 5_556 7_546 ?
Cu5 Se3 Cu6 79.2(6) . 7_546 ?
Bi3 Se3 Cu6 95.0(5) . 7_546 ?
Cu3 Se3 Cu6 50.6(6) . 7_556 ?
Cu3 Se3 Cu6 52.2(5) 5_556 7_556 ?
Cu4 Se3 Cu6 105.2(9) 7_546 7_556 ?
Cu4 Se3 Cu6 11.1(5) 7_556 7_556 ?
Cu5 Se3 Cu6 79.2(6) 5_556 7_556 ?
Cu5 Se3 Cu6 15.6(4) . 7_556 ?
Bi3 Se3 Cu6 95.0(5) . 7_556 ?
Cu6 Se3 Cu6 94.5(8) 7_546 7_556 ?
Cu3 Se3 Bi3 124.0(6) . 7_556 ?
Cu3 Se3 Bi3 135.51(14) 5_556 7_556 ?
Cu4 Se3 Bi3 160.0(7) 7_546 7_556 ?
Cu4 Se3 Bi3 76.2(7) 7_556 7_556 ?
Cu5 Se3 Bi3 163.5(3) 5_556 7_556 ?
Cu5 Se3 Bi3 103.0(3) . 7_556 ?
Bi3 Se3 Bi3 97.71(5) . 7_556 ?
Cu6 Se3 Bi3 166.9(5) 7_546 7_556 ?
Cu6 Se3 Bi3 87.4(4) 7_556 7_556 ?
Cu3 Se3 Bi3 124.0(6) . 7_546 ?
Cu3 Se3 Bi3 135.51(14) 5_556 7_546 ?
Cu4 Se3 Bi3 76.2(6) 7_546 7_546 ?
Cu4 Se3 Bi3 160.0(7) 7_556 7_546 ?
Cu5 Se3 Bi3 103.0(3) 5_556 7_546 ?
Cu5 Se3 Bi3 163.5(3) . 7_546 ?
Bi3 Se3 Bi3 97.71(5) . 7_546 ?
Cu6 Se3 Bi3 87.4(4) 7_546 7_546 ?
Cu6 Se3 Bi3 166.9(5) 7_556 7_546 ?
Bi3 Se3 Bi3 88.03(5) 7_556 7_546 ?
Bi2 Se4 Bi1 95.15(6) . 3_445 ?
Bi2 Se4 Bi1 95.15(6) . 3_455 ?
Bi1 Se4 Bi1 93.81(6) 3_445 3_455 ?
Bi2 Se5 Bi2 180.00(5) 5 1_565 ?
Bi2 Se5 Bi2 88.50(3) 5 5_565 ?
Bi2 Se5 Bi2 91.50(3) 1_565 5_565 ?
Bi2 Se5 Bi2 91.50(3) 5 . ?
Bi2 Se5 Bi2 88.50(3) 1_565 . ?
Bi2 Se5 Bi2 180.0 5_565 . ?
Bi2 Se5 Bi1 93.41(3) 5 3_455 ?
Bi2 Se5 Bi1 86.59(3) 1_565 3_455 ?
Bi2 Se5 Bi1 93.41(3) 5_565 3_455 ?
Bi2 Se5 Bi1 86.59(3) . 3_455 ?
Bi2 Se5 Bi1 86.59(3) 5 7 ?
Bi2 Se5 Bi1 93.41(3) 1_565 7 ?
Bi2 Se5 Bi1 86.59(3) 5_565 7 ?
Bi2 Se5 Bi1 93.41(3) . 7 ?
Bi1 Se5 Bi1 180.0 3_455 7 ?
Cu5 Cu3 Cu5 110(3) 5_556 . ?
Cu5 Cu3 Cu3 55.2(14) 5_556 5_556 ?
Cu5 Cu3 Cu3 55.2(14) . 5_556 ?
Cu5 Cu3 Se3 81.8(15) 5_556 . ?
Cu5 Cu3 Se3 81.8(15) . . ?
Cu3 Cu3 Se3 76(2) 5_556 . ?
Cu5 Cu3 Cu6 125(2) 5_556 7_556 ?
Cu5 Cu3 Cu6 15.5(7) . 7_556 ?
Cu3 Cu3 Cu6 70.2(12) 5_556 7_556 ?
Se3 Cu3 Cu6 81.1(13) . 7_556 ?
Cu5 Cu3 Cu6 15.5(7) 5_556 7_546 ?
Cu5 Cu3 Cu6 125(2) . 7_546 ?
Cu3 Cu3 Cu6 70.2(12) 5_556 7_546 ?
Se3 Cu3 Cu6 81.1(13) . 7_546 ?
Cu6 Cu3 Cu6 140(2) 7_556 7_546 ?
Cu5 Cu3 Cu4 127(2) 5_556 7_556 ?
Cu5 Cu3 Cu4 27.5(9) . 7_556 ?
Cu3 Cu3 Cu4 75.8(15) 5_556 7_556 ?
Se3 Cu3 Cu4 67.2(11) . 7_556 ?
Cu6 Cu3 Cu4 16.1(7) 7_556 7_556 ?
Cu6 Cu3 Cu4 138(2) 7_546 7_556 ?
Cu5 Cu3 Cu4 27.5(9) 5_556 7_546 ?
Cu5 Cu3 Cu4 127(2) . 7_546 ?
Cu3 Cu3 Cu4 75.8(15) 5_556 7_546 ?
Se3 Cu3 Cu4 67.2(11) . 7_546 ?
Cu6 Cu3 Cu4 138(2) 7_556 7_546 ?
Cu6 Cu3 Cu4 16.1(7) 7_546 7_546 ?
Cu4 Cu3 Cu4 131(2) 7_556 7_546 ?
Cu5 Cu3 Cu6 118(2) 5_556 3_455 ?
Cu5 Cu3 Cu6 8.5(8) . 3_455 ?
Cu3 Cu3 Cu6 62.8(11) 5_556 3_455 ?
Se3 Cu3 Cu6 87.3(13) . 3_455 ?
Cu6 Cu3 Cu6 11.1(12) 7_556 3_455 ?
Cu6 Cu3 Cu6 133(2) 7_546 3_455 ?
Cu4 Cu3 Cu6 26.5(13) 7_556 3_455 ?
Cu4 Cu3 Cu6 136(2) 7_546 3_455 ?
Cu5 Cu3 Cu6 8.5(8) 5_556 3_445 ?
Cu5 Cu3 Cu6 118(2) . 3_445 ?
Cu3 Cu3 Cu6 62.8(11) 5_556 3_445 ?
Se3 Cu3 Cu6 87.3(13) . 3_445 ?
Cu6 Cu3 Cu6 133(2) 7_556 3_445 ?
Cu6 Cu3 Cu6 11.1(12) 7_546 3_445 ?
Cu4 Cu3 Cu6 136(2) 7_556 3_445 ?
Cu4 Cu3 Cu6 26.5(13) 7_546 3_445 ?
Cu6 Cu3 Cu6 125(2) 3_455 3_445 ?
Cu5 Cu3 Se3 72.5(14) 5_556 5_556 ?
Cu5 Cu3 Se3 72.5(14) . 5_556 ?
Cu3 Cu3 Se3 58(2) 5_556 5_556 ?
Se3 Cu3 Se3 134(2) . 5_556 ?
Cu6 Cu3 Se3 83.4(13) 7_556 5_556 ?
Cu6 Cu3 Se3 83.4(13) 7_546 5_556 ?
Cu4 Cu3 Se3 99.0(14) 7_556 5_556 ?
Cu4 Cu3 Se3 99.0(14) 7_546 5_556 ?
Cu6 Cu3 Se3 72.6(11) 3_455 5_556 ?
Cu6 Cu3 Se3 72.6(11) 3_445 5_556 ?
Cu5 Cu3 Se1A 67.8(7) 5_556 3_445 ?
Cu5 Cu3 Se1A 165(2) . 3_445 ?
Cu3 Cu3 Se1A 120.9(12) 5_556 3_445 ?
Se3 Cu3 Se1A 112.4(10) . 3_445 ?
Cu6 Cu3 Se1A 163.7(19) 7_556 3_445 ?
Cu6 Cu3 Se1A 55.0(7) 7_546 3_445 ?
Cu4 Cu3 Se1A 163(2) 7_556 3_445 ?
Cu4 Cu3 Se1A 58.1(7) 7_546 3_445 ?
Cu6 Cu3 Se1A 160.3(18) 3_455 3_445 ?
Cu6 Cu3 Se1A 59.5(7) 3_445 3_445 ?
Se3 Cu3 Se1A 92.8(10) 5_556 3_445 ?
Cu6 Cu4 Cu6 12(5) . 5_656 ?
Cu6 Cu4 Cu5 42.7(15) . 7_556 ?
Cu6 Cu4 Cu5 42.4(14) 5_656 7_556 ?
Cu6 Cu4 Cu5 42.7(15) . 3_545 ?
Cu6 Cu4 Cu5 42.4(14) 5_656 3_545 ?
Cu5 Cu4 Cu5 85(3) 7_556 3_545 ?
Cu6 Cu4 Cu4 7(3) . 5_656 ?
Cu6 Cu4 Cu4 4.3(18) 5_656 5_656 ?
Cu5 Cu4 Cu4 42.3(14) 7_556 5_656 ?
Cu5 Cu4 Cu4 42.3(14) 3_545 5_656 ?
Cu6 Cu4 Cu3 75.5(18) . 7_556 ?
Cu6 Cu4 Cu3 79.8(15) 5_656 7_556 ?
Cu5 Cu4 Cu3 40.2(12) 7_556 7_556 ?
Cu5 Cu4 Cu3 117(2) 3_545 7_556 ?
Cu4 Cu4 Cu3 78.1(14) 5_656 7_556 ?
Cu6 Cu4 Cu3 75.5(18) . 7_546 ?
Cu6 Cu4 Cu3 79.8(15) 5_656 7_546 ?
Cu5 Cu4 Cu3 117(2) 7_556 7_546 ?
Cu5 Cu4 Cu3 40.2(12) 3_545 7_546 ?
Cu4 Cu4 Cu3 78.1(14) 5_656 7_546 ?
Cu3 Cu4 Cu3 131(2) 7_556 7_546 ?
Cu6 Cu4 Se1A 70(4) . 5_656 ?
Cu6 Cu4 Se1A 81(2) 5_656 5_656 ?
Cu5 Cu4 Se1A 80.3(15) 7_556 5_656 ?
Cu5 Cu4 Se1A 80.3(15) 3_545 5_656 ?
Cu4 Cu4 Se1A 77(2) 5_656 5_656 ?
Cu3 Cu4 Se1A 66.4(12) 7_556 5_656 ?
Cu3 Cu4 Se1A 66.4(12) 7_546 5_656 ?
Cu6 Cu4 Se3 120.7(11) . 7_546 ?
Cu6 Cu4 Se3 118.1(8) 5_656 7_546 ?
Cu5 Cu4 Se3 159(2) 7_556 7_546 ?
Cu5 Cu4 Se3 78.0(9) 3_545 7_546 ?
Cu4 Cu4 Se3 119.2(9) 5_656 7_546 ?
Cu3 Cu4 Se3 161.1(19) 7_556 7_546 ?
Cu3 Cu4 Se3 53.5(9) 7_546 7_546 ?
Se1A Cu4 Se3 108.3(8) 5_656 7_546 ?
Cu6 Cu4 Se3 120.7(11) . 7_556 ?
Cu6 Cu4 Se3 118.1(8) 5_656 7_556 ?
Cu5 Cu4 Se3 78.0(9) 7_556 7_556 ?
Cu5 Cu4 Se3 159(2) 3_545 7_556 ?
Cu4 Cu4 Se3 119.2(9) 5_656 7_556 ?
Cu3 Cu4 Se3 53.5(9) 7_556 7_556 ?
Cu3 Cu4 Se3 161.1(19) 7_546 7_556 ?
Se1A Cu4 Se3 108.3(8) 5_656 7_556 ?
Se3 Cu4 Se3 115.8(12) 7_546 7_556 ?
Cu6 Cu4 Cu3 64(2) . 3_545 ?
Cu6 Cu4 Cu3 59.9(10) 5_656 3_545 ?
Cu5 Cu4 Cu3 101(2) 7_556 3_545 ?
Cu5 Cu4 Cu3 25.5(12) 3_545 3_545 ?
Cu4 Cu4 Cu3 61.4(12) 5_656 3_545 ?
Cu3 Cu4 Cu3 139.5(15) 7_556 3_545 ?
Cu3 Cu4 Cu3 43.8(19) 7_546 3_545 ?
Se1A Cu4 Cu3 102.0(13) 5_656 3_545 ?
Se3 Cu4 Cu3 58.3(8) 7_546 3_545 ?
Se3 Cu4 Cu3 149.0(16) 7_556 3_545 ?
Cu6 Cu4 Cu3 64(2) . 3 ?
Cu6 Cu4 Cu3 59.9(10) 5_656 3 ?
Cu5 Cu4 Cu3 25.5(12) 7_556 3 ?
Cu5 Cu4 Cu3 101(2) 3_545 3 ?
Cu4 Cu4 Cu3 61.4(12) 5_656 3 ?
Cu3 Cu4 Cu3 43.8(19) 7_556 3 ?
Cu3 Cu4 Cu3 139.5(15) 7_546 3 ?
Se1A Cu4 Cu3 102.0(13) 5_656 3 ?
Se3 Cu4 Cu3 149.0(16) 7_546 3 ?
Se3 Cu4 Cu3 58.3(8) 7_556 3 ?
Cu3 Cu4 Cu3 109.3(19) 3_545 3 ?
Cu6 Cu5 Cu6 33(4) 3_455 7_556 ?
Cu6 Cu5 Cu4 64(3) 3_455 7_556 ?
Cu6 Cu5 Cu4 32.6(14) 7_556 7_556 ?
Cu6 Cu5 Cu4 32.6(14) 3_455 3_455 ?
Cu6 Cu5 Cu4 64(3) 7_556 3_455 ?
Cu4 Cu5 Cu4 95(3) 7_556 3_455 ?
Cu6 Cu5 Cu5 16.6(18) 3_455 5_566 ?
Cu6 Cu5 Cu5 16.6(18) 7_556 5_566 ?
Cu4 Cu5 Cu5 47.7(14) 7_556 5_566 ?
Cu4 Cu5 Cu5 47.7(14) 3_455 5_566 ?
Cu6 Cu5 Cu3 154(2) 3_455 . ?
Cu6 Cu5 Cu3 132(2) 7_556 . ?
Cu4 Cu5 Cu3 112.3(18) 7_556 . ?
Cu4 Cu5 Cu3 137(2) 3_455 . ?
Cu5 Cu5 Cu3 145.2(14) 5_566 . ?
Cu6 Cu5 Cu3 132(2) 3_455 5_556 ?
Cu6 Cu5 Cu3 154(2) 7_556 5_556 ?
Cu4 Cu5 Cu3 137(2) 7_556 5_556 ?
Cu4 Cu5 Cu3 112.3(18) 3_455 5_556 ?
Cu5 Cu5 Cu3 145.2(14) 5_566 5_556 ?
Cu3 Cu5 Cu3 70(3) . 5_556 ?
Cu6 Cu5 Se1A 65(2) 3_455 7_556 ?
Cu6 Cu5 Se1A 80(2) 7_556 7_556 ?
Cu4 Cu5 Se1A 83.2(16) 7_556 7_556 ?
Cu4 Cu5 Se1A 72.2(16) 3_455 7_556 ?
Cu5 Cu5 Se1A 71.6(4) 5_566 7_556 ?
Cu3 Cu5 Se1A 141.0(15) . 7_556 ?
Cu3 Cu5 Se1A 75.0(13) 5_556 7_556 ?
Cu6 Cu5 Se1A 80(2) 3_455 3_455 ?
Cu6 Cu5 Se1A 65(2) 7_556 3_455 ?
Cu4 Cu5 Se1A 72.2(16) 7_556 3_455 ?
Cu4 Cu5 Se1A 83.2(16) 3_455 3_455 ?
Cu5 Cu5 Se1A 71.6(4) 5_566 3_455 ?
Cu3 Cu5 Se1A 75.0(13) . 3_455 ?
Cu3 Cu5 Se1A 141.0(15) 5_556 3_455 ?
Se1A Cu5 Se1A 143.3(7) 7_556 3_455 ?
Cu6 Cu5 Se3 135(2) 3_455 . ?
Cu6 Cu5 Se3 107.8(18) 7_556 . ?
Cu4 Cu5 Se3 75.3(12) 7_556 . ?
Cu4 Cu5 Se3 164.8(16) 3_455 . ?
Cu5 Cu5 Se3 121.9(3) 5_566 . ?
Cu3 Cu5 Se3 58.6(14) . . ?
Cu3 Cu5 Se3 69.6(14) 5_556 . ?
Se1A Cu5 Se3 94.37(11) 7_556 . ?
Se1A Cu5 Se3 104.86(14) 3_455 . ?
Cu6 Cu5 Se3 107.8(18) 3_455 5_556 ?
Cu6 Cu5 Se3 135(2) 7_556 5_556 ?
Cu4 Cu5 Se3 164.8(16) 7_556 5_556 ?
Cu4 Cu5 Se3 75.3(12) 3_455 5_556 ?
Cu5 Cu5 Se3 121.9(3) 5_566 5_556 ?
Cu3 Cu5 Se3 69.6(14) . 5_556 ?
Cu3 Cu5 Se3 58.6(14) 5_556 5_556 ?
Se1A Cu5 Se3 104.86(14) 7_556 5_556 ?
Se1A Cu5 Se3 94.37(11) 3_455 5_556 ?
Se3 Cu5 Se3 116.2(6) . 5_556 ?
Cu6 Cu5 Cu5 163.4(18) 3_455 5_556 ?
Cu6 Cu5 Cu5 163.4(18) 7_556 5_556 ?
Cu4 Cu5 Cu5 132.3(14) 7_556 5_556 ?
Cu4 Cu5 Cu5 132.3(14) 3_455 5_556 ?
Cu5 Cu5 Cu5 180.000(14) 5_566 5_556 ?
Cu3 Cu5 Cu5 34.8(14) . 5_556 ?
Cu3 Cu5 Cu5 34.8(14) 5_556 5_556 ?
Se1A Cu5 Cu5 108.4(4) 7_556 5_556 ?
Se1A Cu5 Cu5 108.4(4) 3_455 5_556 ?
Se3 Cu5 Cu5 58.1(3) . 5_556 ?
Se3 Cu5 Cu5 58.1(3) 5_556 5_556 ?
Cu6 Cu6 Cu4 152(10) 5_656 . ?
Cu6 Cu6 Cu5 73.4(18) 5_656 3_545 ?
Cu4 Cu6 Cu5 105(2) . 3_545 ?
Cu6 Cu6 Cu5 73.4(18) 5_656 7_556 ?
Cu4 Cu6 Cu5 105(2) . 7_556 ?
Cu5 Cu6 Cu5 147(4) 3_545 7_556 ?
Cu6 Cu6 Cu4 16(6) 5_656 5_656 ?
Cu4 Cu6 Cu4 168(5) . 5_656 ?
Cu5 Cu6 Cu4 74.1(18) 3_545 5_656 ?
Cu5 Cu6 Cu4 74.1(18) 7_556 5_656 ?
Cu6 Cu6 Cu3 101(3) 5_656 7_556 ?
Cu4 Cu6 Cu3 88.3(18) . 7_556 ?
Cu5 Cu6 Cu3 162(3) 3_545 7_556 ?
Cu5 Cu6 Cu3 32.2(16) 7_556 7_556 ?
Cu4 Cu6 Cu3 95.6(14) 5_656 7_556 ?
Cu6 Cu6 Cu3 101(3) 5_656 7_546 ?
Cu4 Cu6 Cu3 88.3(18) . 7_546 ?
Cu5 Cu6 Cu3 32.2(16) 3_545 7_546 ?
Cu5 Cu6 Cu3 162(3) 7_556 7_546 ?
Cu4 Cu6 Cu3 95.6(14) 5_656 7_546 ?
Cu3 Cu6 Cu3 140(2) 7_556 7_546 ?
Cu6 Cu6 Se1A 113(8) 5_656 5_656 ?
Cu4 Cu6 Se1A 95(4) . 5_656 ?
Cu5 Cu6 Se1A 96(2) 3_545 5_656 ?
Cu5 Cu6 Se1A 96(2) 7_556 5_656 ?
Cu4 Cu6 Se1A 97(2) 5_656 5_656 ?
Cu3 Cu6 Se1A 70.1(12) 7_556 5_656 ?
Cu3 Cu6 Se1A 70.1(12) 7_546 5_656 ?
Cu6 Cu6 Cu3 68(2) 5_656 3_545 ?
Cu4 Cu6 Cu3 102(2) . 3_545 ?
Cu5 Cu6 Cu3 17.1(16) 3_545 3_545 ?
Cu5 Cu6 Cu3 138(2) 7_556 3_545 ?
Cu4 Cu6 Cu3 73.8(11) 5_656 3_545 ?
Cu3 Cu6 Cu3 168.9(12) 7_556 3_545 ?
Cu3 Cu6 Cu3 47(2) 7_546 3_545 ?
Se1A Cu6 Cu3 113.4(12) 5_656 3_545 ?
Cu6 Cu6 Cu3 68(2) 5_656 3 ?
Cu4 Cu6 Cu3 102(2) . 3 ?
Cu5 Cu6 Cu3 138(2) 3_545 3 ?
Cu5 Cu6 Cu3 17.1(16) 7_556 3 ?
Cu4 Cu6 Cu3 73.8(11) 5_656 3 ?
Cu3 Cu6 Cu3 47(2) 7_556 3 ?
Cu3 Cu6 Cu3 168.9(12) 7_546 3 ?
Se1A Cu6 Cu3 113.4(12) 5_656 3 ?
Cu3 Cu6 Cu3 125(2) 3_545 3 ?
Cu6 Cu6 Se1A 57(7) 5_656 . ?
Cu4 Cu6 Se1A 95(5) . . ?
Cu5 Cu6 Se1A 81.1(19) 3_545 . ?
Cu5 Cu6 Se1A 81.1(19) 7_556 . ?
Cu4 Cu6 Se1A 73.3(16) 5_656 . ?
Cu3 Cu6 Se1A 110.2(12) 7_556 . ?
Cu3 Cu6 Se1A 110.2(12) 7_546 . ?
Se1A Cu6 Se1A 170.0(13) 5_656 . ?
Cu3 Cu6 Se1A 64.4(11) 3_545 . ?
Cu3 Cu6 Se1A 64.4(11) 3 . ?
Cu6 Cu6 Se1B 116(8) 5_656 5_656 ?
Cu4 Cu6 Se1B 92(5) . 5_656 ?
Cu5 Cu6 Se1B 97(2) 3_545 5_656 ?
Cu5 Cu6 Se1B 97(2) 7_556 5_656 ?
Cu4 Cu6 Se1B 100(2) 5_656 5_656 ?
Cu3 Cu6 Se1B 69.9(12) 7_556 5_656 ?
Cu3 Cu6 Se1B 69.9(12) 7_546 5_656 ?
Se1A Cu6 Se1B 3.0(12) 5_656 5_656 ?
Cu3 Cu6 Se1B 114.2(12) 3_545 5_656 ?
Cu3 Cu6 Se1B 114.2(12) 3 5_656 ?
Se1A Cu6 Se1B 173.0(17) . 5_656 ?

_refine_diff_density_max         2.749
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.393



####################################################################### 
# 
# 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_CF215A_K3_200
_database_code_depnum_ccdc_archive 'CCDC 2088554'
loop_
_audit_author_name
_audit_author_address
'Prof. Dr. Oliver Oeckler'
;University Leipzig
Germany
;
_audit_update_record             
;
2021-06-07 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_CF215A_K3_200       
;
PROBLEM: Check Calcd Resid. Dens.  0.84A   From Bi1             2.64 eA-3
RESPONSE: author's comment: Residual electron densities in this range next to sites occupied by very heavy elements like Bi are not unusual in disordered compounds as displacement ellipsoids cannot perfectly model the disorder. Such residual densities have typically been reported for related compounds. Attempts to include this peak in the refinement led to insignificant occupancy factors. This is probably because the measurement was performed at a high temperature of 200 \%C, where the electron densities are rather smeared out.
;
_vrf_PLAT077_CF215A_K3_200       
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: author's comment: The structure is highly disordered. Most of the cation positions are mixed occupied and/or contain cation vacancies.
;
_vrf_PLAT094_CF215A_K3_200       
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.08 Report
RESPONSE: author's comment: The resolution of the data set impedes perfectly modelling the high disorder of the crystal structure at 200 \%C; however, somehow higher resolution would also be insufficient.
;
_vrf_PLAT242_CF215A_K3_200       
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Se3 Check
RESPONSE: author's comment: This is a consequence of the cation disorder that also influences the a.d.p.?s of anions, whose split positions cannot be resolved.
;
_vrf_PLAT911_CF215A_K3_200       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          9 Report
RESPONSE: author's comment: These are a few reflections shaded by the beamstop and by the heat blower.
;
_vrf_PLAT971_CF215A_K3_200_2     
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From Se2             2.42 eA-3
RESPONSE: author's comment: Residual electron densities of less than 2.5 e/\%A3 next to sites occupied by heavy elements like Bi are not unusual in disordered compounds as displacement ellipsoids cannot perfectly model the disorder. Such (and even much higher) residual densities have typically been reported for related compounds.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag0.80 Bi10.80 Cu2.80 Se18'
_chemical_formula_weight         3942.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3240 0.8257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se 0.2367 1.4831 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -1.6473 0.7167 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -1.3494 7.2566 '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                   13.7425(11)
_cell_length_b                   4.1921(4)
_cell_length_c                   15.3395(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.552(7)
_cell_angle_gamma                90
_cell_volume                     871.46(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    473(2)
_cell_measurement_reflns_used    10452
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      25.875

_exptl_crystal_description       'irregular polyhedron'
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.512
_exptl_crystal_F_000             1627
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    40.800
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1843
_exptl_absorpt_correction_T_max  0.3759
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      473(2)
_diffrn_radiation_wavelength     0.56083
_diffrn_radiation_type           AgK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4671
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         20.508
_diffrn_reflns_theta_full        19.664
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             1008
_reflns_number_gt                813
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0488P)²+4.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00116(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1008
_refine_ls_number_parameters     71
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.45138(5) 0.000000 0.18976(4) 0.0336(3) Uani 0.914(4) 2 d S T P . .
Ag1 Ag 0.45138(5) 0.000000 0.18976(4) 0.0336(3) Uani 0.078(6) 2 d S T P . .
Bi2 Bi 0.15173(6) 0.000000 0.06332(9) 0.0342(3) Uani 0.786(4) 2 d S T P . .
Ag2 Ag 0.15173(6) 0.000000 0.06332(9) 0.0342(3) Uani 0.122(6) 2 d S T P . .
Cu2 Cu 0.146(5) 0.000000 0.030(5) 0.12(3) Uiso 0.092(4) 2 d S . P . .
Bi3 Bi 0.24356(5) 0.000000 0.62203(5) 0.0469(3) Uani 1 2 d S T P . .
Se1 Se 0.40215(11) 0.000000 0.35960(11) 0.0312(4) Uani 1 2 d S T P . .
Se2 Se 0.79372(11) 0.000000 0.12468(13) 0.0381(4) Uani 1 2 d S T P . .
Se3 Se 0.13830(11) 0.000000 0.45535(10) 0.0277(4) Uani 1 2 d S T P . .
Se4 Se 0.09458(11) 0.000000 0.22994(12) 0.0323(4) Uani 1 2 d S T P . .
Se5 Se 0.000000 0.500000 0.000000 0.0251(5) Uani 1 4 d S T P . .
Cu3 Cu -0.025(3) 0.000000 0.436(3) 0.047(11) Uiso 0.062(6) 2 d S . P . .
Cu4 Cu 0.455(2) 0.000000 0.5313(19) 0.056(7) Uiso 0.131(8) 2 d S . P . .
Cu5 Cu 0.000000 0.314(3) 0.500000 0.061(3) Uiso 0.264(7) 2 d S . P . .
Cu6 Cu 0.488(2) 0.000000 0.5104(17) 0.044(6) Uiso 0.150(8) 2 d S . 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 Se1 2.7983(16) . ?
Bi1 Se4 2.8711(12) 3 ?
Bi1 Se4 2.8711(11) 3_545 ?
Bi1 Se2 3.0605(13) 3_445 ?
Bi1 Se2 3.0605(13) 3_455 ?
Bi1 Se5 3.0926(7) 3_545 ?
Bi2 Cu2 0.50(8) . ?
Bi2 Se4 2.796(2) . ?
Bi2 Se2 2.9116(13) 3_455 ?
Bi2 Se2 2.9116(13) 3_445 ?
Bi2 Se5 3.0021(7) 1_545 ?
Bi2 Se5 3.0021(7) . ?
Bi2 Se2 3.098(2) 5_655 ?
Cu2 Se2 2.64(8) 5_655 ?
Cu2 Se5 2.89(5) 1_545 ?
Cu2 Se5 2.89(5) . ?
Bi3 Se3 2.7208(18) . ?
Bi3 Se1 2.9445(11) 7_546 ?
Bi3 Se1 2.9445(11) 7_556 ?
Bi3 Cu3 2.99(4) 5_556 ?
Bi3 Se3 3.0129(11) 7_556 ?
Bi3 Se3 3.0129(11) 7_546 ?
Se1 Cu6 2.29(3) 5_656 ?
Se1 Cu4 2.35(3) 5_656 ?
Se1 Cu6 2.42(3) . ?
Se1 Cu5 2.468(5) 7_556 ?
Se1 Cu5 2.468(5) 3_545 ?
Se1 Cu3 2.53(2) 3 ?
Se1 Cu3 2.53(2) 3_545 ?
Se1 Cu4 2.61(3) . ?
Se3 Cu3 2.21(4) . ?
Se3 Cu3 2.46(4) 5_556 ?
Se3 Cu4 2.487(16) 7_546 ?
Se3 Cu4 2.487(16) 7_556 ?
Se3 Cu5 2.500(7) . ?
Se3 Cu5 2.500(8) 5_556 ?
Se3 Cu6 2.829(18) 7_546 ?
Se3 Cu6 2.829(18) 7_556 ?
Cu3 Cu5 1.64(3) . ?
Cu3 Cu5 1.64(3) 5_556 ?
Cu3 Cu3 1.96(8) 5_556 ?
Cu3 Cu6 2.275(19) 7_556 ?
Cu3 Cu6 2.275(19) 7_546 ?
Cu3 Cu4 2.32(2) 7_556 ?
Cu3 Cu4 2.32(2) 7_546 ?
Cu3 Cu6 2.38(2) 3_455 ?
Cu3 Cu6 2.38(2) 3_445 ?
Cu4 Cu6 0.60(2) . ?
Cu4 Cu6 1.08(5) 5_656 ?
Cu4 Cu5 1.14(2) 7_556 ?
Cu4 Cu5 1.14(2) 3_545 ?
Cu4 Cu4 1.68(6) 5_656 ?
Cu5 Cu6 0.816(13) 3_455 ?
Cu5 Cu6 0.816(13) 7_556 ?
Cu5 Cu5 1.56(3) 5_566 ?
Cu5 Cu5 2.64(3) 5_556 ?
Cu6 Cu6 0.49(5) 5_656 ?

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
Se1 Bi1 Se4 93.62(4) . 3 ?
Se1 Bi1 Se4 93.62(4) . 3_545 ?
Se4 Bi1 Se4 93.78(5) 3 3_545 ?
Se1 Bi1 Se2 92.08(5) . 3_445 ?
Se4 Bi1 Se2 173.18(5) 3 3_445 ?
Se4 Bi1 Se2 89.60(3) 3_545 3_445 ?
Se1 Bi1 Se2 92.08(5) . 3_455 ?
Se4 Bi1 Se2 89.60(3) 3 3_455 ?
Se4 Bi1 Se2 173.18(5) 3_545 3_455 ?
Se2 Bi1 Se2 86.45(4) 3_445 3_455 ?
Se1 Bi1 Se5 178.51(4) . 3_545 ?
Se4 Bi1 Se5 87.40(4) 3 3_545 ?
Se4 Bi1 Se5 87.40(4) 3_545 3_545 ?
Se2 Bi1 Se5 86.84(4) 3_445 3_545 ?
Se2 Bi1 Se5 86.84(4) 3_455 3_545 ?
Cu2 Bi2 Se4 156(8) . . ?
Cu2 Bi2 Se2 108(5) . 3_455 ?
Se4 Bi2 Se2 88.82(6) . 3_455 ?
Cu2 Bi2 Se2 108(5) . 3_445 ?
Se4 Bi2 Se2 88.82(6) . 3_445 ?
Se2 Bi2 Se2 92.09(5) 3_455 3_445 ?
Cu2 Bi2 Se5 72(5) . 1_545 ?
Se4 Bi2 Se5 90.60(3) . 1_545 ?
Se2 Bi2 Se5 178.13(3) 3_455 1_545 ?
Se2 Bi2 Se5 89.67(2) 3_445 1_545 ?
Cu2 Bi2 Se5 72(5) . . ?
Se4 Bi2 Se5 90.60(3) . . ?
Se2 Bi2 Se5 89.67(2) 3_455 . ?
Se2 Bi2 Se5 178.13(3) 3_445 . ?
Se5 Bi2 Se5 88.57(3) 1_545 . ?
Cu2 Bi2 Se2 22(8) . 5_655 ?
Se4 Bi2 Se2 177.72(6) . 5_655 ?
Se2 Bi2 Se2 92.76(5) 3_455 5_655 ?
Se2 Bi2 Se2 92.76(5) 3_445 5_655 ?
Se5 Bi2 Se2 87.78(4) 1_545 5_655 ?
Se5 Bi2 Se2 87.78(4) . 5_655 ?
Bi2 Cu2 Se2 154(9) . 5_655 ?
Bi2 Cu2 Se5 98(6) . 1_545 ?
Se2 Cu2 Se5 100(2) 5_655 1_545 ?
Bi2 Cu2 Se5 98(6) . . ?
Se2 Cu2 Se5 100(2) 5_655 . ?
Se5 Cu2 Se5 93(2) 1_545 . ?
Se3 Bi3 Se1 79.98(4) . 7_546 ?
Se3 Bi3 Se1 79.98(4) . 7_556 ?
Se1 Bi3 Se1 90.77(4) 7_546 7_556 ?
Se3 Bi3 Cu3 50.8(8) . 5_556 ?
Se1 Bi3 Cu3 50.4(3) 7_546 5_556 ?
Se1 Bi3 Cu3 50.4(3) 7_556 5_556 ?
Se3 Bi3 Se3 82.35(4) . 7_556 ?
Se1 Bi3 Se3 162.25(5) 7_546 7_556 ?
Se1 Bi3 Se3 87.82(3) 7_556 7_556 ?
Cu3 Bi3 Se3 117.6(5) 5_556 7_556 ?
Se3 Bi3 Se3 82.35(4) . 7_546 ?
Se1 Bi3 Se3 87.82(3) 7_546 7_546 ?
Se1 Bi3 Se3 162.25(5) 7_556 7_546 ?
Cu3 Bi3 Se3 117.6(5) 5_556 7_546 ?
Se3 Bi3 Se3 88.16(4) 7_556 7_546 ?
Cu6 Se1 Cu4 14.6(6) 5_656 5_656 ?
Cu6 Se1 Cu6 11.5(13) 5_656 . ?
Cu4 Se1 Cu6 26.2(13) 5_656 . ?
Cu6 Se1 Cu5 19.3(3) 5_656 7_556 ?
Cu4 Se1 Cu5 27.3(5) 5_656 7_556 ?
Cu6 Se1 Cu5 19.2(3) . 7_556 ?
Cu6 Se1 Cu5 19.3(3) 5_656 3_545 ?
Cu4 Se1 Cu5 27.3(5) 5_656 3_545 ?
Cu6 Se1 Cu5 19.2(3) . 3_545 ?
Cu5 Se1 Cu5 36.8(6) 7_556 3_545 ?
Cu6 Se1 Cu3 56.1(8) 5_656 3 ?
Cu4 Se1 Cu3 56.6(8) 5_656 3 ?
Cu6 Se1 Cu3 57.4(8) . 3 ?
Cu5 Se1 Cu3 38.4(8) 7_556 3 ?
Cu5 Se1 Cu3 74.8(9) 3_545 3 ?
Cu6 Se1 Cu3 56.1(8) 5_656 3_545 ?
Cu4 Se1 Cu3 56.6(8) 5_656 3_545 ?
Cu6 Se1 Cu3 57.4(8) . 3_545 ?
Cu5 Se1 Cu3 74.8(9) 7_556 3_545 ?
Cu5 Se1 Cu3 38.4(8) 3_545 3_545 ?
Cu3 Se1 Cu3 112.0(16) 3 3_545 ?
Cu6 Se1 Cu4 24.3(12) 5_656 . ?
Cu4 Se1 Cu4 39.0(13) 5_656 . ?
Cu6 Se1 Cu4 12.8(6) . . ?
Cu5 Se1 Cu4 25.8(4) 7_556 . ?
Cu5 Se1 Cu4 25.8(4) 3_545 . ?
Cu3 Se1 Cu4 60.5(8) 3 . ?
Cu3 Se1 Cu4 60.5(8) 3_545 . ?
Cu6 Se1 Bi1 125.8(7) 5_656 . ?
Cu4 Se1 Bi1 111.2(7) 5_656 . ?
Cu6 Se1 Bi1 137.3(6) . . ?
Cu5 Se1 Bi1 129.17(10) 7_556 . ?
Cu5 Se1 Bi1 129.17(10) 3_545 . ?
Cu3 Se1 Bi1 107.1(9) 3 . ?
Cu3 Se1 Bi1 107.1(8) 3_545 . ?
Cu4 Se1 Bi1 150.2(6) . . ?
Cu6 Se1 Bi3 106.0(4) 5_656 7_546 ?
Cu4 Se1 Bi3 115.5(5) 5_656 7_546 ?
Cu6 Se1 Bi3 98.1(4) . 7_546 ?
Cu5 Se1 Bi3 114.9(2) 7_556 7_546 ?
Cu5 Se1 Bi3 88.4(2) 3_545 7_546 ?
Cu3 Se1 Bi3 140.3(8) 3 7_546 ?
Cu3 Se1 Bi3 65.8(8) 3_545 7_546 ?
Cu4 Se1 Bi3 89.1(4) . 7_546 ?
Bi1 Se1 Bi3 111.25(5) . 7_546 ?
Cu6 Se1 Bi3 106.0(4) 5_656 7_556 ?
Cu4 Se1 Bi3 115.5(5) 5_656 7_556 ?
Cu6 Se1 Bi3 98.1(4) . 7_556 ?
Cu5 Se1 Bi3 88.4(2) 7_556 7_556 ?
Cu5 Se1 Bi3 114.9(2) 3_545 7_556 ?
Cu3 Se1 Bi3 65.8(8) 3 7_556 ?
Cu3 Se1 Bi3 140.3(8) 3_545 7_556 ?
Cu4 Se1 Bi3 89.1(4) . 7_556 ?
Bi1 Se1 Bi3 111.25(5) . 7_556 ?
Bi3 Se1 Bi3 90.77(4) 7_546 7_556 ?
Cu2 Se2 Bi2 90.1(11) 5_655 3_545 ?
Cu2 Se2 Bi2 90.1(11) 5_655 3 ?
Bi2 Se2 Bi2 92.09(5) 3_545 3 ?
Cu2 Se2 Bi1 89.1(11) 5_655 3 ?
Bi2 Se2 Bi1 177.06(4) 3_545 3 ?
Bi2 Se2 Bi1 90.723(18) 3 3 ?
Cu2 Se2 Bi1 89.1(11) 5_655 3_545 ?
Bi2 Se2 Bi1 90.723(18) 3_545 3_545 ?
Bi2 Se2 Bi1 177.06(4) 3 3_545 ?
Bi1 Se2 Bi1 86.45(4) 3 3_545 ?
Cu2 Se2 Bi2 4.1(16) 5_655 5_655 ?
Bi2 Se2 Bi2 87.24(5) 3_545 5_655 ?
Bi2 Se2 Bi2 87.24(5) 3 5_655 ?
Bi1 Se2 Bi2 92.07(4) 3 5_655 ?
Bi1 Se2 Bi2 92.07(4) 3_545 5_655 ?
Cu3 Se3 Cu3 49.3(19) . 5_556 ?
Cu3 Se3 Cu4 58.9(6) . 7_546 ?
Cu3 Se3 Cu4 63.2(7) 5_556 7_546 ?
Cu3 Se3 Cu4 58.9(6) . 7_556 ?
Cu3 Se3 Cu4 63.2(7) 5_556 7_556 ?
Cu4 Se3 Cu4 114.9(11) 7_546 7_556 ?
Cu3 Se3 Cu5 40.2(6) . . ?
Cu3 Se3 Cu5 38.6(5) 5_556 . ?
Cu4 Se3 Cu5 89.6(7) 7_546 . ?
Cu4 Se3 Cu5 26.5(6) 7_556 . ?
Cu3 Se3 Cu5 40.2(6) . 5_556 ?
Cu3 Se3 Cu5 38.6(5) 5_556 5_556 ?
Cu4 Se3 Cu5 26.5(6) 7_546 5_556 ?
Cu4 Se3 Cu5 89.6(7) 7_556 5_556 ?
Cu5 Se3 Cu5 63.6(5) . 5_556 ?
Cu3 Se3 Bi3 119.6(11) . . ?
Cu3 Se3 Bi3 70.3(10) 5_556 . ?
Cu4 Se3 Bi3 97.2(6) 7_546 . ?
Cu4 Se3 Bi3 97.2(6) 7_556 . ?
Cu5 Se3 Bi3 93.00(5) . . ?
Cu5 Se3 Bi3 93.00(5) 5_556 . ?
Cu3 Se3 Cu6 51.9(6) . 7_546 ?
Cu3 Se3 Cu6 52.9(6) 5_556 7_546 ?
Cu4 Se3 Cu6 10.5(5) 7_546 7_546 ?
Cu4 Se3 Cu6 105.4(9) 7_556 7_546 ?
Cu5 Se3 Cu6 79.7(6) . 7_546 ?
Cu5 Se3 Cu6 16.1(4) 5_556 7_546 ?
Bi3 Se3 Cu6 94.2(5) . 7_546 ?
Cu3 Se3 Cu6 51.9(6) . 7_556 ?
Cu3 Se3 Cu6 52.9(6) 5_556 7_556 ?
Cu4 Se3 Cu6 105.4(9) 7_546 7_556 ?
Cu4 Se3 Cu6 10.5(5) 7_556 7_556 ?
Cu5 Se3 Cu6 16.1(4) . 7_556 ?
Cu5 Se3 Cu6 79.7(6) 5_556 7_556 ?
Bi3 Se3 Cu6 94.2(5) . 7_556 ?
Cu6 Se3 Cu6 95.6(8) 7_546 7_556 ?
Cu3 Se3 Bi3 123.3(6) . 7_556 ?
Cu3 Se3 Bi3 135.19(16) 5_556 7_556 ?
Cu4 Se3 Bi3 159.9(7) 7_546 7_556 ?
Cu4 Se3 Bi3 76.5(6) 7_556 7_556 ?
Cu5 Se3 Bi3 103.0(3) . 7_556 ?
Cu5 Se3 Bi3 163.4(2) 5_556 7_556 ?
Bi3 Se3 Bi3 97.65(4) . 7_556 ?
Cu6 Se3 Bi3 167.7(5) 7_546 7_556 ?
Cu6 Se3 Bi3 86.9(4) 7_556 7_556 ?
Cu3 Se3 Bi3 123.3(6) . 7_546 ?
Cu3 Se3 Bi3 135.19(16) 5_556 7_546 ?
Cu4 Se3 Bi3 76.5(6) 7_546 7_546 ?
Cu4 Se3 Bi3 159.9(7) 7_556 7_546 ?
Cu5 Se3 Bi3 163.4(2) . 7_546 ?
Cu5 Se3 Bi3 103.0(3) 5_556 7_546 ?
Bi3 Se3 Bi3 97.65(4) . 7_546 ?
Cu6 Se3 Bi3 86.9(4) 7_546 7_546 ?
Cu6 Se3 Bi3 167.7(5) 7_556 7_546 ?
Bi3 Se3 Bi3 88.17(4) 7_556 7_546 ?
Bi2 Se4 Bi1 95.18(5) . 3_445 ?
Bi2 Se4 Bi1 95.18(5) . 3_455 ?
Bi1 Se4 Bi1 93.78(5) 3_445 3_455 ?
Cu2 Se5 Cu2 87(2) . 5 ?
Cu2 Se5 Cu2 93(2) . 1_565 ?
Cu2 Se5 Cu2 180(3) 5 1_565 ?
Cu2 Se5 Cu2 180.0 . 5_565 ?
Cu2 Se5 Cu2 93(2) 5 5_565 ?
Cu2 Se5 Cu2 87(2) 1_565 5_565 ?
Cu2 Se5 Bi2 88.5(10) . 5 ?
Cu2 Se5 Bi2 9.6(16) 5 5 ?
Cu2 Se5 Bi2 170.4(16) 1_565 5 ?
Cu2 Se5 Bi2 91.5(10) 5_565 5 ?
Cu2 Se5 Bi2 91.5(10) . 1_565 ?
Cu2 Se5 Bi2 170.4(16) 5 1_565 ?
Cu2 Se5 Bi2 9.6(16) 1_565 1_565 ?
Cu2 Se5 Bi2 88.5(10) 5_565 1_565 ?
Bi2 Se5 Bi2 180.00(5) 5 1_565 ?
Cu2 Se5 Bi2 170.4(16) . 5_565 ?
Cu2 Se5 Bi2 91.5(10) 5 5_565 ?
Cu2 Se5 Bi2 88.5(10) 1_565 5_565 ?
Cu2 Se5 Bi2 9.6(16) 5_565 5_565 ?
Bi2 Se5 Bi2 88.57(3) 5 5_565 ?
Bi2 Se5 Bi2 91.43(3) 1_565 5_565 ?
Cu2 Se5 Bi2 9.6(16) . . ?
Cu2 Se5 Bi2 88.5(10) 5 . ?
Cu2 Se5 Bi2 91.5(10) 1_565 . ?
Cu2 Se5 Bi2 170.4(16) 5_565 . ?
Bi2 Se5 Bi2 91.43(3) 5 . ?
Bi2 Se5 Bi2 88.57(3) 1_565 . ?
Bi2 Se5 Bi2 180.0 5_565 . ?
Cu2 Se5 Bi1 96.0(16) . 3_455 ?
Cu2 Se5 Bi1 84.0(16) 5 3_455 ?
Cu2 Se5 Bi1 96.0(16) 1_565 3_455 ?
Cu2 Se5 Bi1 84.0(16) 5_565 3_455 ?
Bi2 Se5 Bi1 93.30(3) 5 3_455 ?
Bi2 Se5 Bi1 86.70(3) 1_565 3_455 ?
Bi2 Se5 Bi1 93.30(3) 5_565 3_455 ?
Bi2 Se5 Bi1 86.70(3) . 3_455 ?
Cu2 Se5 Bi1 84.0(16) . 7 ?
Cu2 Se5 Bi1 96.0(16) 5 7 ?
Cu2 Se5 Bi1 84.0(16) 1_565 7 ?
Cu2 Se5 Bi1 96.0(16) 5_565 7 ?
Bi2 Se5 Bi1 86.70(3) 5 7 ?
Bi2 Se5 Bi1 93.30(3) 1_565 7 ?
Bi2 Se5 Bi1 86.70(3) 5_565 7 ?
Bi2 Se5 Bi1 93.30(3) . 7 ?
Bi1 Se5 Bi1 180.0 3_455 7 ?
Cu5 Cu3 Cu5 107(2) . 5_556 ?
Cu5 Cu3 Cu3 53.4(12) . 5_556 ?
Cu5 Cu3 Cu3 53.4(12) 5_556 5_556 ?
Cu5 Cu3 Se3 79.4(14) . . ?
Cu5 Cu3 Se3 79.4(14) 5_556 . ?
Cu3 Cu3 Se3 72(2) 5_556 . ?
Cu5 Cu3 Cu6 15.3(6) . 7_556 ?
Cu5 Cu3 Cu6 121(2) 5_556 7_556 ?
Cu3 Cu3 Cu6 67.8(12) 5_556 7_556 ?
Se3 Cu3 Cu6 78.2(12) . 7_556 ?
Cu5 Cu3 Cu6 121(2) . 7_546 ?
Cu5 Cu3 Cu6 15.3(6) 5_556 7_546 ?
Cu3 Cu3 Cu6 67.8(12) 5_556 7_546 ?
Se3 Cu3 Cu6 78.2(12) . 7_546 ?
Cu6 Cu3 Cu6 134(2) 7_556 7_546 ?
Cu5 Cu3 Cu4 27.3(8) . 7_556 ?
Cu5 Cu3 Cu4 124(2) 5_556 7_556 ?
Cu3 Cu3 Cu4 74.0(14) 5_556 7_556 ?
Se3 Cu3 Cu4 66.5(11) . 7_556 ?
Cu6 Cu3 Cu4 14.8(6) 7_556 7_556 ?
Cu6 Cu3 Cu4 134(2) 7_546 7_556 ?
Cu5 Cu3 Cu4 124(2) . 7_546 ?
Cu5 Cu3 Cu4 27.3(8) 5_556 7_546 ?
Cu3 Cu3 Cu4 74.0(14) 5_556 7_546 ?
Se3 Cu3 Cu4 66.5(11) . 7_546 ?
Cu6 Cu3 Cu4 134(2) 7_556 7_546 ?
Cu6 Cu3 Cu4 14.8(6) 7_546 7_546 ?
Cu4 Cu3 Cu4 129(2) 7_556 7_546 ?
Cu5 Cu3 Cu6 10.3(7) . 3_455 ?
Cu5 Cu3 Cu6 116(2) 5_556 3_455 ?
Cu3 Cu3 Cu6 62.4(11) 5_556 3_455 ?
Se3 Cu3 Cu6 86.7(13) . 3_455 ?
Cu6 Cu3 Cu6 11.8(13) 7_556 3_455 ?
Cu6 Cu3 Cu6 130.2(19) 7_546 3_455 ?
Cu4 Cu3 Cu6 26.6(13) 7_556 3_455 ?
Cu4 Cu3 Cu6 134(2) 7_546 3_455 ?
Cu5 Cu3 Cu6 116(2) . 3_445 ?
Cu5 Cu3 Cu6 10.3(7) 5_556 3_445 ?
Cu3 Cu3 Cu6 62.4(11) 5_556 3_445 ?
Se3 Cu3 Cu6 86.7(13) . 3_445 ?
Cu6 Cu3 Cu6 130.2(19) 7_556 3_445 ?
Cu6 Cu3 Cu6 11.8(13) 7_546 3_445 ?
Cu4 Cu3 Cu6 134(2) 7_556 3_445 ?
Cu4 Cu3 Cu6 26.6(13) 7_546 3_445 ?
Cu6 Cu3 Cu6 124(2) 3_455 3_445 ?
Cu5 Cu3 Se3 71.9(13) . 5_556 ?
Cu5 Cu3 Se3 71.9(13) 5_556 5_556 ?
Cu3 Cu3 Se3 58.7(19) 5_556 5_556 ?
Se3 Cu3 Se3 130.7(19) . 5_556 ?
Cu6 Cu3 Se3 83.3(12) 7_556 5_556 ?
Cu6 Cu3 Se3 83.3(12) 7_546 5_556 ?
Cu4 Cu3 Se3 98.0(13) 7_556 5_556 ?
Cu4 Cu3 Se3 98.0(13) 7_546 5_556 ?
Cu6 Cu3 Se3 71.5(11) 3_455 5_556 ?
Cu6 Cu3 Se3 71.5(11) 3_445 5_556 ?
Cu5 Cu3 Se1 166(2) . 3_445 ?
Cu5 Cu3 Se1 68.8(5) 5_556 3_445 ?
Cu3 Cu3 Se1 120.6(11) 5_556 3_445 ?
Se3 Cu3 Se1 112.2(10) . 3_445 ?
Cu6 Cu3 Se1 167.8(18) 7_556 3_445 ?
Cu6 Cu3 Se1 56.6(6) 7_546 3_445 ?
Cu4 Cu3 Se1 165(2) 7_556 3_445 ?
Cu4 Cu3 Se1 57.9(6) 7_546 3_445 ?
Cu6 Cu3 Se1 161.1(18) 3_455 3_445 ?
Cu6 Cu3 Se1 59.0(6) 3_445 3_445 ?
Se3 Cu3 Se1 93.8(10) 5_556 3_445 ?
Cu6 Cu4 Cu6 4(5) . 5_656 ?
Cu6 Cu4 Cu5 42.9(13) . 7_556 ?
Cu6 Cu4 Cu5 42.9(13) 5_656 7_556 ?
Cu6 Cu4 Cu5 42.9(13) . 3_545 ?
Cu6 Cu4 Cu5 42.9(13) 5_656 3_545 ?
Cu5 Cu4 Cu5 86(3) 7_556 3_545 ?
Cu6 Cu4 Cu4 2(3) . 5_656 ?
Cu6 Cu4 Cu4 1.3(16) 5_656 5_656 ?
Cu5 Cu4 Cu4 42.9(13) 7_556 5_656 ?
Cu5 Cu4 Cu4 42.9(13) 3_545 5_656 ?
Cu6 Cu4 Cu3 78(2) . 7_556 ?
Cu6 Cu4 Cu3 79.6(14) 5_656 7_556 ?
Cu5 Cu4 Cu3 41.1(12) 7_556 7_556 ?
Cu5 Cu4 Cu3 118(2) 3_545 7_556 ?
Cu4 Cu4 Cu3 79.1(13) 5_656 7_556 ?
Cu6 Cu4 Cu3 78.2(19) . 7_546 ?
Cu6 Cu4 Cu3 79.6(14) 5_656 7_546 ?
Cu5 Cu4 Cu3 118(2) 7_556 7_546 ?
Cu5 Cu4 Cu3 41.1(12) 3_545 7_546 ?
Cu4 Cu4 Cu3 79.1(13) 5_656 7_546 ?
Cu3 Cu4 Cu3 129(2) 7_556 7_546 ?
Cu6 Cu4 Se1 77(4) . 5_656 ?
Cu6 Cu4 Se1 80.2(16) 5_656 5_656 ?
Cu5 Cu4 Se1 81.9(13) 7_556 5_656 ?
Cu5 Cu4 Se1 81.9(13) 3_545 5_656 ?
Cu4 Cu4 Se1 78.9(18) 5_656 5_656 ?
Cu3 Cu4 Se1 65.5(11) 7_556 5_656 ?
Cu3 Cu4 Se1 65.5(11) 7_546 5_656 ?
Cu6 Cu4 Se3 119.6(13) . 7_546 ?
Cu6 Cu4 Se3 118.6(7) 5_656 7_546 ?
Cu5 Cu4 Se3 158.2(19) 7_556 7_546 ?
Cu5 Cu4 Se3 77.4(8) 3_545 7_546 ?
Cu4 Cu4 Se3 119.0(8) 5_656 7_546 ?
Cu3 Cu4 Se3 160.6(17) 7_556 7_546 ?
Cu3 Cu4 Se3 54.6(9) 7_546 7_546 ?
Se1 Cu4 Se3 108.8(7) 5_656 7_546 ?
Cu6 Cu4 Se3 119.6(13) . 7_556 ?
Cu6 Cu4 Se3 118.6(7) 5_656 7_556 ?
Cu5 Cu4 Se3 77.4(8) 7_556 7_556 ?
Cu5 Cu4 Se3 158.2(19) 3_545 7_556 ?
Cu4 Cu4 Se3 119.0(8) 5_656 7_556 ?
Cu3 Cu4 Se3 54.6(9) 7_556 7_556 ?
Cu3 Cu4 Se3 160.6(17) 7_546 7_556 ?
Se1 Cu4 Se3 108.8(7) 5_656 7_556 ?
Se3 Cu4 Se3 114.9(11) 7_546 7_556 ?
Cu6 Cu4 Cu3 62(2) . 3_545 ?
Cu6 Cu4 Cu3 61.0(10) 5_656 3_545 ?
Cu5 Cu4 Cu3 101.6(19) 7_556 3_545 ?
Cu5 Cu4 Cu3 25.9(11) 3_545 3_545 ?
Cu4 Cu4 Cu3 61.5(11) 5_656 3_545 ?
Cu3 Cu4 Cu3 140.6(14) 7_556 3_545 ?
Cu3 Cu4 Cu3 46.6(18) 7_546 3_545 ?
Se1 Cu4 Cu3 104.3(12) 5_656 3_545 ?
Se3 Cu4 Cu3 57.9(7) 7_546 3_545 ?
Se3 Cu4 Cu3 146.3(14) 7_556 3_545 ?
Cu6 Cu4 Cu3 62(2) . 3 ?
Cu6 Cu4 Cu3 61.0(10) 5_656 3 ?
Cu5 Cu4 Cu3 25.9(11) 7_556 3 ?
Cu5 Cu4 Cu3 101.6(19) 3_545 3 ?
Cu4 Cu4 Cu3 61.5(11) 5_656 3 ?
Cu3 Cu4 Cu3 46.6(18) 7_556 3 ?
Cu3 Cu4 Cu3 140.6(14) 7_546 3 ?
Se1 Cu4 Cu3 104.3(12) 5_656 3 ?
Se3 Cu4 Cu3 146.3(14) 7_546 3 ?
Se3 Cu4 Cu3 57.9(7) 7_556 3 ?
Cu3 Cu4 Cu3 107.9(17) 3_545 3 ?
Cu6 Cu5 Cu6 35(4) 3_455 7_556 ?
Cu6 Cu5 Cu4 65(3) 3_455 7_556 ?
Cu6 Cu5 Cu4 29.8(12) 7_556 7_556 ?
Cu6 Cu5 Cu4 29.8(13) 3_455 3_455 ?
Cu6 Cu5 Cu4 65(3) 7_556 3_455 ?
Cu4 Cu5 Cu4 94(3) 7_556 3_455 ?
Cu6 Cu5 Cu5 17.5(19) 3_455 5_566 ?
Cu6 Cu5 Cu5 17.5(19) 7_556 5_566 ?
Cu4 Cu5 Cu5 47.1(13) 7_556 5_566 ?
Cu4 Cu5 Cu5 47.1(13) 3_455 5_566 ?
Cu6 Cu5 Cu3 133(2) 3_455 5_556 ?
Cu6 Cu5 Cu3 149(2) 7_556 5_556 ?
Cu4 Cu5 Cu3 136.4(18) 7_556 5_556 ?
Cu4 Cu5 Cu3 111.6(17) 3_455 5_556 ?
Cu5 Cu5 Cu3 143.4(12) 5_566 5_556 ?
Cu6 Cu5 Cu3 149(2) 3_455 . ?
Cu6 Cu5 Cu3 133(2) 7_556 . ?
Cu4 Cu5 Cu3 111.6(17) 7_556 . ?
Cu4 Cu5 Cu3 136.4(18) 3_455 . ?
Cu5 Cu5 Cu3 143.4(12) 5_566 . ?
Cu3 Cu5 Cu3 73(2) 5_556 . ?
Cu6 Cu5 Se1 67.9(19) 3_455 7_556 ?
Cu6 Cu5 Se1 77.0(19) 7_556 7_556 ?
Cu4 Cu5 Se1 84.3(14) 7_556 7_556 ?
Cu4 Cu5 Se1 70.8(13) 3_455 7_556 ?
Cu5 Cu5 Se1 71.6(3) 5_566 7_556 ?
Cu3 Cu5 Se1 72.8(12) 5_556 7_556 ?
Cu3 Cu5 Se1 143.3(14) . 7_556 ?
Cu6 Cu5 Se1 77.0(19) 3_455 3_455 ?
Cu6 Cu5 Se1 67.9(19) 7_556 3_455 ?
Cu4 Cu5 Se1 70.8(13) 7_556 3_455 ?
Cu4 Cu5 Se1 84.3(14) 3_455 3_455 ?
Cu5 Cu5 Se1 71.6(3) 5_566 3_455 ?
Cu3 Cu5 Se1 143.3(14) 5_556 3_455 ?
Cu3 Cu5 Se1 72.8(12) . 3_455 ?
Se1 Cu5 Se1 143.2(6) 7_556 3_455 ?
Cu6 Cu5 Se3 138(2) 3_455 . ?
Cu6 Cu5 Se3 105.4(18) 7_556 . ?
Cu4 Cu5 Se3 76.1(11) 7_556 . ?
Cu4 Cu5 Se3 163.3(14) 3_455 . ?
Cu5 Cu5 Se3 121.8(3) 5_566 . ?
Cu3 Cu5 Se3 69.4(13) 5_556 . ?
Cu3 Cu5 Se3 60.4(13) . . ?
Se1 Cu5 Se3 94.38(9) 7_556 . ?
Se1 Cu5 Se3 104.83(10) 3_455 . ?
Cu6 Cu5 Se3 105.4(18) 3_455 5_556 ?
Cu6 Cu5 Se3 138(2) 7_556 5_556 ?
Cu4 Cu5 Se3 163.3(14) 7_556 5_556 ?
Cu4 Cu5 Se3 76.1(11) 3_455 5_556 ?
Cu5 Cu5 Se3 121.8(3) 5_566 5_556 ?
Cu3 Cu5 Se3 60.4(13) 5_556 5_556 ?
Cu3 Cu5 Se3 69.4(13) . 5_556 ?
Se1 Cu5 Se3 104.83(10) 7_556 5_556 ?
Se1 Cu5 Se3 94.38(9) 3_455 5_556 ?
Se3 Cu5 Se3 116.4(5) . 5_556 ?
Cu6 Cu5 Cu5 162.5(19) 3_455 5_556 ?
Cu6 Cu5 Cu5 162.5(19) 7_556 5_556 ?
Cu4 Cu5 Cu5 132.9(13) 7_556 5_556 ?
Cu4 Cu5 Cu5 132.9(13) 3_455 5_556 ?
Cu5 Cu5 Cu5 180.000(12) 5_566 5_556 ?
Cu3 Cu5 Cu5 36.6(12) 5_556 5_556 ?
Cu3 Cu5 Cu5 36.6(12) . 5_556 ?
Se1 Cu5 Cu5 108.4(3) 7_556 5_556 ?
Se1 Cu5 Cu5 108.4(3) 3_455 5_556 ?
Se3 Cu5 Cu5 58.2(3) . 5_556 ?
Se3 Cu5 Cu5 58.2(3) 5_556 5_556 ?
Cu6 Cu6 Cu4 172(10) 5_656 . ?
Cu6 Cu6 Cu5 72.5(19) 5_656 3_545 ?
Cu4 Cu6 Cu5 107.3(19) . 3_545 ?
Cu6 Cu6 Cu5 72.5(19) 5_656 7_556 ?
Cu4 Cu6 Cu5 107.3(19) . 7_556 ?
Cu5 Cu6 Cu5 145(4) 3_545 7_556 ?
Cu6 Cu6 Cu4 5(6) 5_656 5_656 ?
Cu4 Cu6 Cu4 176(5) . 5_656 ?
Cu5 Cu6 Cu4 72.6(19) 3_545 5_656 ?
Cu5 Cu6 Cu4 72.6(19) 7_556 5_656 ?
Cu6 Cu6 Cu3 96(3) 5_656 7_556 ?
Cu4 Cu6 Cu3 87(2) . 7_556 ?
Cu5 Cu6 Cu3 156(3) 3_545 7_556 ?
Cu5 Cu6 Cu3 32.1(16) 7_556 7_556 ?
Cu4 Cu6 Cu3 94.4(13) 5_656 7_556 ?
Cu6 Cu6 Cu3 96(3) 5_656 7_546 ?
Cu4 Cu6 Cu3 87(2) . 7_546 ?
Cu5 Cu6 Cu3 32.1(16) 3_545 7_546 ?
Cu5 Cu6 Cu3 156(3) 7_556 7_546 ?
Cu4 Cu6 Cu3 94.4(13) 5_656 7_546 ?
Cu3 Cu6 Cu3 134(2) 7_556 7_546 ?
Cu6 Cu6 Se1 99(6) 5_656 5_656 ?
Cu4 Cu6 Se1 89(4) . 5_656 ?
Cu5 Cu6 Se1 92.8(19) 3_545 5_656 ?
Cu5 Cu6 Se1 92.8(19) 7_556 5_656 ?
Cu4 Cu6 Se1 94.9(17) 5_656 5_656 ?
Cu3 Cu6 Se1 67.3(11) 7_556 5_656 ?
Cu3 Cu6 Se1 67.3(11) 7_546 5_656 ?
Cu6 Cu6 Cu3 72(2) 5_656 3_545 ?
Cu4 Cu6 Cu3 105(2) . 3_545 ?
Cu5 Cu6 Cu3 21.0(15) 3_545 3_545 ?
Cu5 Cu6 Cu3 138(3) 7_556 3_545 ?
Cu4 Cu6 Cu3 73.8(11) 5_656 3_545 ?
Cu3 Cu6 Cu3 168.2(13) 7_556 3_545 ?
Cu3 Cu6 Cu3 49.8(19) 7_546 3_545 ?
Se1 Cu6 Cu3 113.8(11) 5_656 3_545 ?
Cu6 Cu6 Cu3 72(2) 5_656 3 ?
Cu4 Cu6 Cu3 105(2) . 3 ?
Cu5 Cu6 Cu3 138(3) 3_545 3 ?
Cu5 Cu6 Cu3 21.0(15) 7_556 3 ?
Cu4 Cu6 Cu3 73.8(11) 5_656 3 ?
Cu3 Cu6 Cu3 49.8(19) 7_556 3 ?
Cu3 Cu6 Cu3 168.2(13) 7_546 3 ?
Se1 Cu6 Cu3 113.8(11) 5_656 3 ?
Cu3 Cu6 Cu3 124(2) 3_545 3 ?
Cu6 Cu6 Se1 69(6) 5_656 . ?
Cu4 Cu6 Se1 103(5) . . ?
Cu5 Cu6 Se1 83.9(18) 3_545 . ?
Cu5 Cu6 Se1 83.9(18) 7_556 . ?
Cu4 Cu6 Se1 73.6(14) 5_656 . ?
Cu3 Cu6 Se1 112.8(11) 7_556 . ?
Cu3 Cu6 Se1 112.8(11) 7_546 . ?
Se1 Cu6 Se1 168.5(13) 5_656 . ?
Cu3 Cu6 Se1 63.6(11) 3_545 . ?
Cu3 Cu6 Se1 63.6(11) 3 . ?
Cu6 Cu6 Se3 128(2) 5_656 7_546 ?
Cu4 Cu6 Se3 49.9(11) . 7_546 ?
Cu5 Cu6 Se3 58.4(15) 3_545 7_546 ?
Cu5 Cu6 Se3 153(2) 7_556 7_546 ?
Cu4 Cu6 Se3 129.1(6) 5_656 7_546 ?
Cu3 Cu6 Se3 136.2(14) 7_556 7_546 ?
Cu3 Cu6 Se3 49.9(10) 7_546 7_546 ?
Se1 Cu6 Se3 100.0(7) 5_656 7_546 ?
Cu3 Cu6 Se3 55.6(9) 3_545 7_546 ?
Cu3 Cu6 Se3 137.9(14) 3 7_546 ?
Se1 Cu6 Se3 87.6(7) . 7_546 ?

_refine_diff_density_max         2.718
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.349



