# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2110799'
loop_
_audit_author_name
_audit_author_address
Wu
;Hebei university
China
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br Cu6 P S5'
_chemical_formula_weight         652.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           216
_space_group_name_H-M_alt        'F -4 3 m'
_space_group_name_Hall           'F -4 2 3'

_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, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, y, -x+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, -x'
'-z+1/2, -y+1/2, x'

_cell_length_a                   9.7321(13)
_cell_length_b                   9.7321(13)
_cell_length_c                   9.7321(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     921.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    700
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      27.04

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.701
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   0.4833
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    19.159
_shelx_estimated_absorpt_T_min   0.4833
_shelx_estimated_absorpt_T_max   0.7455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1332
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.626
_diffrn_reflns_theta_max         24.804
_diffrn_reflns_theta_full        24.804
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             111
_reflns_number_gt                110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+28.2091P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0056(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 43 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         111
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.192
_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
Cu1 Cu 0.5229(10) 0.250000 0.250000 0.031(3) Uani 0.5 4 d S T P . .
Cu2 Cu 0.5171(11) 0.3042(8) 0.1958(8) 0.038(4) Uani 0.25 2 d S T P . .
Br1 Br 0.500000 0.500000 0.000000 0.0216(16) Uani 1 24 d S T P . .
P1 P 0.500000 0.500000 0.500000 0.008(2) Uani 1 24 d S T P . .
S1 S 0.3784(4) 0.3784(4) 0.3784(4) 0.0101(15) Uani 1 6 d S T P . .
S2 S 0.750000 0.250000 0.250000 0.009(2) Uani 1 24 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
Cu1 Cu2 0.748(12) . ?
Cu1 Cu2 0.748(12) 28 ?
Cu1 S2 2.210(9) . ?
Cu1 S1 2.259(6) 28 ?
Cu1 S1 2.259(6) . ?
Cu1 Cu2 2.872(7) 10_656 ?
Cu1 Cu2 2.872(7) 54_565 ?
Cu1 Cu2 2.872(7) 36_654 ?
Cu1 Cu2 2.872(7) 77_545 ?
Cu2 Cu2 1.49(2) 28 ?
Cu2 S1 2.345(8) 28 ?
Cu2 S1 2.345(8) . ?
Cu2 S2 2.386(11) . ?
Cu2 Cu2 2.460(19) 54_565 ?
Cu2 Cu2 2.460(19) 36_654 ?
Cu2 Br1 2.700(12) . ?
Cu2 Cu2 2.930(19) 35 ?
Cu2 Cu2 2.930(19) 56 ?
P1 S1 2.050(7) . ?
P1 S1 2.050(7) 4_566 ?
P1 S1 2.050(7) 2_665 ?
P1 S1 2.050(7) 3_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
Cu2 Cu1 Cu2 171(3) . 28 ?
Cu2 Cu1 S2 94.4(14) . . ?
Cu2 Cu1 S2 94.4(14) 28 . ?
Cu2 Cu1 S1 87.3(9) . 28 ?
Cu2 Cu1 S1 87.3(9) 28 28 ?
S2 Cu1 S1 128.5(3) . 28 ?
Cu2 Cu1 S1 87.3(9) . . ?
Cu2 Cu1 S1 87.3(9) 28 . ?
S2 Cu1 S1 128.5(3) . . ?
S1 Cu1 S1 103.0(6) 28 . ?
Cu2 Cu1 Cu2 136.9(12) . 10_656 ?
Cu2 Cu1 Cu2 50.1(10) 28 10_656 ?
S2 Cu1 Cu2 54.1(3) . 10_656 ?
S1 Cu1 Cu2 134.4(2) 28 10_656 ?
S1 Cu1 Cu2 91.71(15) . 10_656 ?
Cu2 Cu1 Cu2 50.1(10) . 54_565 ?
Cu2 Cu1 Cu2 136.9(12) 28 54_565 ?
S2 Cu1 Cu2 54.1(3) . 54_565 ?
S1 Cu1 Cu2 134.4(2) 28 54_565 ?
S1 Cu1 Cu2 91.71(15) . 54_565 ?
Cu2 Cu1 Cu2 87.0(5) 10_656 54_565 ?
Cu2 Cu1 Cu2 50.1(10) . 36_654 ?
Cu2 Cu1 Cu2 136.9(12) 28 36_654 ?
S2 Cu1 Cu2 54.1(3) . 36_654 ?
S1 Cu1 Cu2 91.71(15) 28 36_654 ?
S1 Cu1 Cu2 134.4(2) . 36_654 ?
Cu2 Cu1 Cu2 108.3(6) 10_656 36_654 ?
Cu2 Cu1 Cu2 50.7(3) 54_565 36_654 ?
Cu2 Cu1 Cu2 136.9(12) . 77_545 ?
Cu2 Cu1 Cu2 50.1(10) 28 77_545 ?
S2 Cu1 Cu2 54.1(3) . 77_545 ?
S1 Cu1 Cu2 91.71(15) 28 77_545 ?
S1 Cu1 Cu2 134.4(2) . 77_545 ?
Cu2 Cu1 Cu2 50.7(3) 10_656 77_545 ?
Cu2 Cu1 Cu2 108.3(6) 54_565 77_545 ?
Cu2 Cu1 Cu2 87.0(5) 36_654 77_545 ?
Cu1 Cu2 Cu2 4.4(14) . 28 ?
Cu1 Cu2 S1 74.1(9) . 28 ?
Cu2 Cu2 S1 71.5(3) 28 28 ?
Cu1 Cu2 S1 74.1(9) . . ?
Cu2 Cu2 S1 71.5(3) 28 . ?
S1 Cu2 S1 97.8(5) 28 . ?
Cu1 Cu2 S2 67.4(13) . . ?
Cu2 Cu2 S2 71.8(3) 28 . ?
S1 Cu2 S2 116.6(4) 28 . ?
S1 Cu2 S2 116.6(4) . . ?
Cu1 Cu2 Cu2 116.4(12) . 54_565 ?
Cu2 Cu2 Cu2 119.999(3) 28 54_565 ?
S1 Cu2 Cu2 160.5(2) 28 54_565 ?
S1 Cu2 Cu2 100.9(2) . 54_565 ?
S2 Cu2 Cu2 59.0(2) . 54_565 ?
Cu1 Cu2 Cu2 116.4(12) . 36_654 ?
Cu2 Cu2 Cu2 119.999(2) 28 36_654 ?
S1 Cu2 Cu2 100.9(2) 28 36_654 ?
S1 Cu2 Cu2 160.5(2) . 36_654 ?
S2 Cu2 Cu2 59.0(2) . 36_654 ?
Cu2 Cu2 Cu2 59.999(1) 54_565 36_654 ?
Cu1 Cu2 Br1 179.2(16) . . ?
Cu2 Cu2 Br1 176.5(2) 28 . ?
S1 Cu2 Br1 106.4(3) 28 . ?
S1 Cu2 Br1 106.4(3) . . ?
S2 Cu2 Br1 111.7(4) . . ?
Cu2 Cu2 Br1 62.90(19) 54_565 . ?
Cu2 Cu2 Br1 62.90(19) 36_654 . ?
Cu1 Cu2 Cu1 102.9(13) . 54_565 ?
Cu2 Cu2 Cu1 106.5(3) 28 54_565 ?
S1 Cu2 Cu1 162.7(4) 28 54_565 ?
S1 Cu2 Cu1 97.74(17) . 54_565 ?
S2 Cu2 Cu1 48.6(3) . 54_565 ?
Cu2 Cu2 Cu1 13.5(3) 54_565 54_565 ?
Cu2 Cu2 Cu1 64.64(16) 36_654 54_565 ?
Br1 Cu2 Cu1 76.4(3) . 54_565 ?
Cu1 Cu2 Cu1 102.9(13) . 57_554 ?
Cu2 Cu2 Cu1 106.5(3) 28 57_554 ?
S1 Cu2 Cu1 97.75(17) 28 57_554 ?
S1 Cu2 Cu1 162.7(4) . 57_554 ?
S2 Cu2 Cu1 48.6(3) . 57_554 ?
Cu2 Cu2 Cu1 64.64(16) 54_565 57_554 ?
Cu2 Cu2 Cu1 13.5(3) 36_654 57_554 ?
Br1 Cu2 Cu1 76.4(3) . 57_554 ?
Cu1 Cu2 Cu1 65.9(4) 54_565 57_554 ?
Cu1 Cu2 Cu2 123.5(11) . 35 ?
Cu2 Cu2 Cu2 120.002(2) 28 35 ?
S1 Cu2 Cu2 51.3(3) 28 35 ?
S1 Cu2 Cu2 97.4(3) . 35 ?
S2 Cu2 Cu2 145.89(12) . 35 ?
Cu2 Cu2 Cu2 120.0 54_565 35 ?
Cu2 Cu2 Cu2 90.0 36_654 35 ?
Br1 Cu2 Cu2 57.14(19) . 35 ?
Cu1 Cu2 Cu2 133.5(3) 54_565 35 ?
Cu1 Cu2 Cu2 98.3(3) 57_554 35 ?
Cu1 Cu2 Cu2 123.5(11) . 56 ?
Cu2 Cu2 Cu2 120.002(1) 28 56 ?
S1 Cu2 Cu2 97.4(3) 28 56 ?
S1 Cu2 Cu2 51.3(3) . 56 ?
S2 Cu2 Cu2 145.89(12) . 56 ?
Cu2 Cu2 Cu2 90.0 54_565 56 ?
Cu2 Cu2 Cu2 120.0 36_654 56 ?
Br1 Cu2 Cu2 57.14(19) . 56 ?
Cu1 Cu2 Cu2 98.3(3) 54_565 56 ?
Cu1 Cu2 Cu2 133.5(3) 57_554 56 ?
Cu2 Cu2 Cu2 60.0 35 56 ?
Cu2 Br1 Cu2 54.2(4) 35 55_564 ?
Cu2 Br1 Cu2 54.2(4) 35 3_655 ?
Cu2 Br1 Cu2 54.2(4) 55_564 3_655 ?
Cu2 Br1 Cu2 119.875(16) 35 54_565 ?
Cu2 Br1 Cu2 172.9(5) 55_564 54_565 ?
Cu2 Br1 Cu2 119.875(16) 3_655 54_565 ?
Cu2 Br1 Cu2 172.9(5) 35 34_655 ?
Cu2 Br1 Cu2 119.875(16) 55_564 34_655 ?
Cu2 Br1 Cu2 119.875(16) 3_655 34_655 ?
Cu2 Br1 Cu2 65.7(4) 54_565 34_655 ?
Cu2 Br1 Cu2 119.875(16) 35 2_665 ?
Cu2 Br1 Cu2 119.875(16) 55_564 2_665 ?
Cu2 Br1 Cu2 172.9(5) 3_655 2_665 ?
Cu2 Br1 Cu2 65.7(4) 54_565 2_665 ?
Cu2 Br1 Cu2 65.7(4) 34_655 2_665 ?
Cu2 Br1 Cu2 90.22(3) 35 36_654 ?
Cu2 Br1 Cu2 119.875(16) 55_564 36_654 ?
Cu2 Br1 Cu2 65.7(4) 3_655 36_654 ?
Cu2 Br1 Cu2 54.2(4) 54_565 36_654 ?
Cu2 Br1 Cu2 90.22(3) 34_655 36_654 ?
Cu2 Br1 Cu2 119.875(16) 2_665 36_654 ?
Cu2 Br1 Cu2 119.875(16) 35 4_565 ?
Cu2 Br1 Cu2 65.7(4) 55_564 4_565 ?
Cu2 Br1 Cu2 90.22(3) 3_655 4_565 ?
Cu2 Br1 Cu2 119.875(16) 54_565 4_565 ?
Cu2 Br1 Cu2 54.2(4) 34_655 4_565 ?
Cu2 Br1 Cu2 90.22(3) 2_665 4_565 ?
Cu2 Br1 Cu2 119.875(17) 36_654 4_565 ?
Cu2 Br1 Cu2 65.7(4) 35 56 ?
Cu2 Br1 Cu2 90.22(3) 55_564 56 ?
Cu2 Br1 Cu2 119.875(16) 3_655 56 ?
Cu2 Br1 Cu2 90.22(3) 54_565 56 ?
Cu2 Br1 Cu2 119.875(16) 34_655 56 ?
Cu2 Br1 Cu2 54.2(4) 2_665 56 ?
Cu2 Br1 Cu2 119.875(16) 36_654 56 ?
Cu2 Br1 Cu2 119.875(16) 4_565 56 ?
Cu2 Br1 Cu2 90.22(3) 35 33_554 ?
Cu2 Br1 Cu2 65.7(4) 55_564 33_554 ?
Cu2 Br1 Cu2 119.875(16) 3_655 33_554 ?
Cu2 Br1 Cu2 119.875(16) 54_565 33_554 ?
Cu2 Br1 Cu2 90.22(3) 34_655 33_554 ?
Cu2 Br1 Cu2 54.2(4) 2_665 33_554 ?
Cu2 Br1 Cu2 172.9(5) 36_654 33_554 ?
Cu2 Br1 Cu2 65.7(4) 4_565 33_554 ?
Cu2 Br1 Cu2 54.2(4) 56 33_554 ?
Cu2 Br1 Cu2 119.875(16) 35 53_554 ?
Cu2 Br1 Cu2 90.22(3) 55_564 53_554 ?
Cu2 Br1 Cu2 65.7(4) 3_655 53_554 ?
Cu2 Br1 Cu2 90.22(3) 54_565 53_554 ?
Cu2 Br1 Cu2 54.2(4) 34_655 53_554 ?
Cu2 Br1 Cu2 119.875(16) 2_665 53_554 ?
Cu2 Br1 Cu2 65.7(4) 36_654 53_554 ?
Cu2 Br1 Cu2 54.2(4) 4_565 53_554 ?
Cu2 Br1 Cu2 172.9(5) 56 53_554 ?
Cu2 Br1 Cu2 119.875(16) 33_554 53_554 ?
Cu2 Br1 Cu2 65.7(4) 35 . ?
Cu2 Br1 Cu2 119.874(16) 55_564 . ?
Cu2 Br1 Cu2 90.22(3) 3_655 . ?
Cu2 Br1 Cu2 54.2(4) 54_565 . ?
Cu2 Br1 Cu2 119.875(17) 34_655 . ?
Cu2 Br1 Cu2 90.22(3) 2_665 . ?
Cu2 Br1 Cu2 54.2(4) 36_654 . ?
Cu2 Br1 Cu2 172.9(5) 4_565 . ?
Cu2 Br1 Cu2 65.7(4) 56 . ?
Cu2 Br1 Cu2 119.874(16) 33_554 . ?
Cu2 Br1 Cu2 119.875(16) 53_554 . ?
S1 P1 S1 109.5 . 4_566 ?
S1 P1 S1 109.5 . 2_665 ?
S1 P1 S1 109.471(1) 4_566 2_665 ?
S1 P1 S1 109.5 . 3_656 ?
S1 P1 S1 109.5 4_566 3_656 ?
S1 P1 S1 109.471(1) 2_665 3_656 ?
P1 S1 Cu1 106.2(3) . 9 ?
P1 S1 Cu1 106.2(3) . 5 ?
Cu1 S1 Cu1 112.5(2) 9 5 ?
P1 S1 Cu1 106.2(3) . . ?
Cu1 S1 Cu1 112.5(2) 9 . ?
Cu1 S1 Cu1 112.5(2) 5 . ?
P1 S1 Cu2 106.4(2) . . ?
Cu1 S1 Cu2 128.3(3) 9 . ?
Cu1 S1 Cu2 95.2(3) 5 . ?
Cu1 S1 Cu2 18.6(3) . . ?
P1 S1 Cu2 106.4(2) . 9 ?
Cu1 S1 Cu2 18.6(3) 9 9 ?
Cu1 S1 Cu2 128.3(3) 5 9 ?
Cu1 S1 Cu2 95.2(3) . 9 ?
Cu2 S1 Cu2 112.3(2) . 9 ?
P1 S1 Cu2 106.4(2) . 28 ?
Cu1 S1 Cu2 95.2(3) 9 28 ?
Cu1 S1 Cu2 128.3(3) 5 28 ?
Cu1 S1 Cu2 18.6(3) . 28 ?
Cu2 S1 Cu2 37.1(5) . 28 ?
Cu2 S1 Cu2 77.3(6) 9 28 ?
P1 S1 Cu2 106.4(2) . 84 ?
Cu1 S1 Cu2 18.6(3) 9 84 ?
Cu1 S1 Cu2 95.2(3) 5 84 ?
Cu1 S1 Cu2 128.3(3) . 84 ?
Cu2 S1 Cu2 141.0(5) . 84 ?
Cu2 S1 Cu2 37.1(5) 9 84 ?
Cu2 S1 Cu2 112.3(2) 28 84 ?
P1 S1 Cu2 106.4(2) . 56 ?
Cu1 S1 Cu2 128.3(3) 9 56 ?
Cu1 S1 Cu2 18.6(3) 5 56 ?
Cu1 S1 Cu2 95.2(3) . 56 ?
Cu2 S1 Cu2 77.3(6) . 56 ?
Cu2 S1 Cu2 141.0(5) 9 56 ?
Cu2 S1 Cu2 112.3(2) 28 56 ?
Cu2 S1 Cu2 112.3(2) 84 56 ?
P1 S1 Cu2 106.4(2) . 5 ?
Cu1 S1 Cu2 95.2(3) 9 5 ?
Cu1 S1 Cu2 18.6(3) 5 5 ?
Cu1 S1 Cu2 128.3(3) . 5 ?
Cu2 S1 Cu2 112.3(2) . 5 ?
Cu2 S1 Cu2 112.3(2) 9 5 ?
Cu2 S1 Cu2 141.0(5) 28 5 ?
Cu2 S1 Cu2 77.3(6) 84 5 ?
Cu2 S1 Cu2 37.1(5) 56 5 ?
Cu1 S2 Cu1 90.0 10_656 . ?
Cu1 S2 Cu1 180.0 10_656 57_554 ?
Cu1 S2 Cu1 90.0 . 57_554 ?
Cu1 S2 Cu1 90.000(1) 10_656 74_655 ?
Cu1 S2 Cu1 180.0 . 74_655 ?
Cu1 S2 Cu1 90.0 57_554 74_655 ?
Cu1 S2 Cu1 90.0 10_656 77_545 ?
Cu1 S2 Cu1 90.000(1) . 77_545 ?
Cu1 S2 Cu1 90.0 57_554 77_545 ?
Cu1 S2 Cu1 90.0 74_655 77_545 ?
Cu1 S2 Cu1 90.0 10_656 54_565 ?
Cu1 S2 Cu1 90.000(1) . 54_565 ?
Cu1 S2 Cu1 90.0 57_554 54_565 ?
Cu1 S2 Cu1 90.000(1) 74_655 54_565 ?
Cu1 S2 Cu1 180.0 77_545 54_565 ?
Cu1 S2 Cu2 18.2(3) 10_656 83_556 ?
Cu1 S2 Cu2 102.77(19) . 83_556 ?
Cu1 S2 Cu2 161.8(3) 57_554 83_556 ?
Cu1 S2 Cu2 77.23(19) 74_655 83_556 ?
Cu1 S2 Cu2 102.77(19) 77_545 83_556 ?
Cu1 S2 Cu2 77.23(19) 54_565 83_556 ?
Cu1 S2 Cu2 77.23(19) 10_656 7_665 ?
Cu1 S2 Cu2 102.77(19) . 7_665 ?
Cu1 S2 Cu2 102.77(19) 57_554 7_665 ?
Cu1 S2 Cu2 77.23(19) 74_655 7_665 ?
Cu1 S2 Cu2 161.8(3) 77_545 7_665 ?
Cu1 S2 Cu2 18.2(3) 54_565 7_665 ?
Cu2 S2 Cu2 62.0(4) 83_556 7_665 ?
Cu1 S2 Cu2 77.23(19) 10_656 51_655 ?
Cu1 S2 Cu2 161.8(3) . 51_655 ?
Cu1 S2 Cu2 102.77(19) 57_554 51_655 ?
Cu1 S2 Cu2 18.2(3) 74_655 51_655 ?
Cu1 S2 Cu2 102.77(19) 77_545 51_655 ?
Cu1 S2 Cu2 77.23(19) 54_565 51_655 ?
Cu2 S2 Cu2 62.0(4) 83_556 51_655 ?
Cu2 S2 Cu2 62.0(4) 7_665 51_655 ?
Cu1 S2 Cu2 161.8(3) 10_656 36_654 ?
Cu1 S2 Cu2 77.23(19) . 36_654 ?
Cu1 S2 Cu2 18.2(3) 57_554 36_654 ?
Cu1 S2 Cu2 102.77(19) 74_655 36_654 ?
Cu1 S2 Cu2 102.77(19) 77_545 36_654 ?
Cu1 S2 Cu2 77.23(19) 54_565 36_654 ?
Cu2 S2 Cu2 154.5(4) 83_556 36_654 ?
Cu2 S2 Cu2 92.80(8) 7_665 36_654 ?
Cu2 S2 Cu2 111.8(2) 51_655 36_654 ?
Cu1 S2 Cu2 161.8(3) 10_656 57_554 ?
Cu1 S2 Cu2 102.77(19) . 57_554 ?
Cu1 S2 Cu2 18.2(3) 57_554 57_554 ?
Cu1 S2 Cu2 77.23(19) 74_655 57_554 ?
Cu1 S2 Cu2 77.23(19) 77_545 57_554 ?
Cu1 S2 Cu2 102.77(19) 54_565 57_554 ?
Cu2 S2 Cu2 154.5(4) 83_556 57_554 ?
Cu2 S2 Cu2 111.8(2) 7_665 57_554 ?
Cu2 S2 Cu2 92.80(8) 51_655 57_554 ?
Cu2 S2 Cu2 36.4(5) 36_654 57_554 ?
Cu1 S2 Cu2 102.77(19) 10_656 32_645 ?
Cu1 S2 Cu2 102.77(19) . 32_645 ?
Cu1 S2 Cu2 77.23(19) 57_554 32_645 ?
Cu1 S2 Cu2 77.23(19) 74_655 32_645 ?
Cu1 S2 Cu2 18.2(3) 77_545 32_645 ?
Cu1 S2 Cu2 161.8(3) 54_565 32_645 ?
Cu2 S2 Cu2 111.8(2) 83_556 32_645 ?
Cu2 S2 Cu2 154.5(4) 7_665 32_645 ?
Cu2 S2 Cu2 92.80(8) 51_655 32_645 ?
Cu2 S2 Cu2 92.80(8) 36_654 32_645 ?
Cu2 S2 Cu2 62.0(4) 57_554 32_645 ?

_refine_diff_density_max         1.011
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2110802'
loop_
_audit_author_name
_audit_author_address
Wu
;Hebei university
China
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag6 Br P S5'
_chemical_formula_weight         918.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           216
_space_group_name_H-M_alt        'F -4 3 m'
_space_group_name_Hall           'F -4 2 3'

_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, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, y, -x+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, -x'
'-z+1/2, -y+1/2, x'

_cell_length_a                   10.37650(10)
_cell_length_b                   10.37650(10)
_cell_length_c                   10.37650(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1117.26(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3004
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      27.35

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.460
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   0.3475
_exptl_transmission_factor_max   0.5471
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    14.904
_shelx_estimated_absorpt_T_min   0.3475
_shelx_estimated_absorpt_T_max   0.5471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3465
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.401
_diffrn_reflns_theta_max         24.975
_diffrn_reflns_theta_full        24.975
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             110
_reflns_number_gt                110
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²+69.4633P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         110
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1779
_refine_ls_wR_factor_gt          0.1779
_refine_ls_goodness_of_fit_ref   1.331
_refine_ls_restrained_S_all      1.331
_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
Ag1 Ag 0.4821(8) 0.750000 0.750000 0.086(4) Uani 0.5 4 d S T P . .
Ag2 Ag 0.4915(19) 0.6788(12) 0.8212(12) 0.098(7) Uani 0.25 2 d S T P . .
Br1 Br 0.500000 0.500000 1.000000 0.065(4) Uani 1 24 d S T P . .
P1 P 0.500000 0.500000 0.500000 0.019(4) Uani 1 24 d S T P . .
S1 S 0.6141(6) 0.6141(6) 0.6141(6) 0.034(3) Uani 1 6 d S T P . .
S2 S 0.250000 0.750000 0.750000 0.044(4) Uani 1 24 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
Ag1 Ag2 1.049(18) . ?
Ag1 Ag2 1.049(18) 28_566 ?
Ag1 S2 2.409(8) . ?
Ag1 S1 2.419(6) 28_566 ?
Ag1 S1 2.419(6) . ?
Ag1 Ag2 3.101(15) 10_656 ?
Ag1 Ag2 3.101(15) 54_466 ?
Ag1 Ag2 3.101(15) 77_455 ?
Ag1 Ag2 3.101(15) 36_665 ?
Ag2 Ag2 2.09(4) 28_566 ?
Ag2 Ag2 2.50(3) 54_466 ?
Ag2 Ag2 2.50(3) 36_665 ?
Ag2 S1 2.586(12) 28_566 ?
Ag2 S1 2.586(12) . ?
Ag2 Br1 2.625(18) . ?
Ag2 S2 2.71(2) . ?
Ag2 Ag2 2.75(3) 35_566 ?
Ag2 Ag2 2.75(3) 56_656 ?
P1 S1 2.050(10) . ?
P1 S1 2.050(10) 4_566 ?
P1 S1 2.050(10) 2_665 ?
P1 S1 2.050(10) 3_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
Ag2 Ag1 Ag2 169(2) . 28_566 ?
Ag2 Ag1 S2 95.3(12) . . ?
Ag2 Ag1 S2 95.3(12) 28_566 . ?
Ag2 Ag1 S1 87.0(7) . 28_566 ?
Ag2 Ag1 S1 87.0(7) 28_566 28_566 ?
S2 Ag1 S1 124.5(3) . 28_566 ?
Ag2 Ag1 S1 87.0(7) . . ?
Ag2 Ag1 S1 87.0(7) 28_566 . ?
S2 Ag1 S1 124.5(3) . . ?
S1 Ag1 S1 111.1(6) 28_566 . ?
Ag2 Ag1 Ag2 141.9(11) . 10_656 ?
Ag2 Ag1 Ag2 46.6(10) 28_566 10_656 ?
S2 Ag1 Ag2 57.4(3) . 10_656 ?
S1 Ag1 Ag2 129.6(3) 28_566 10_656 ?
S1 Ag1 Ag2 88.4(3) . 10_656 ?
Ag2 Ag1 Ag2 46.6(10) . 54_466 ?
Ag2 Ag1 Ag2 141.9(11) 28_566 54_466 ?
S2 Ag1 Ag2 57.4(3) . 54_466 ?
S1 Ag1 Ag2 129.6(3) 28_566 54_466 ?
S1 Ag1 Ag2 88.4(3) . 54_466 ?
Ag2 Ag1 Ag2 95.5(7) 10_656 54_466 ?
Ag2 Ag1 Ag2 141.9(11) . 77_455 ?
Ag2 Ag1 Ag2 46.6(10) 28_566 77_455 ?
S2 Ag1 Ag2 57.4(3) . 77_455 ?
S1 Ag1 Ag2 88.4(3) 28_566 77_455 ?
S1 Ag1 Ag2 129.6(3) . 77_455 ?
Ag2 Ag1 Ag2 47.5(4) 10_656 77_455 ?
Ag2 Ag1 Ag2 114.8(7) 54_466 77_455 ?
Ag2 Ag1 Ag2 46.6(10) . 36_665 ?
Ag2 Ag1 Ag2 141.9(11) 28_566 36_665 ?
S2 Ag1 Ag2 57.4(3) . 36_665 ?
S1 Ag1 Ag2 88.4(3) 28_566 36_665 ?
S1 Ag1 Ag2 129.6(3) . 36_665 ?
Ag2 Ag1 Ag2 114.8(7) 10_656 36_665 ?
Ag2 Ag1 Ag2 47.5(4) 54_466 36_665 ?
Ag2 Ag1 Ag2 95.5(7) 77_455 36_665 ?
Ag1 Ag2 Ag2 5.3(12) . 28_566 ?
Ag1 Ag2 Ag2 115.6(10) . 54_466 ?
Ag2 Ag2 Ag2 120.000(7) 28_566 54_466 ?
Ag1 Ag2 Ag2 115.6(10) . 36_665 ?
Ag2 Ag2 Ag2 120.000(4) 28_566 36_665 ?
Ag2 Ag2 Ag2 59.999(2) 54_466 36_665 ?
Ag1 Ag2 S1 69.1(7) . 28_566 ?
Ag2 Ag2 S1 66.2(4) 28_566 28_566 ?
Ag2 Ag2 S1 159.3(4) 54_466 28_566 ?
Ag2 Ag2 S1 99.4(4) 36_665 28_566 ?
Ag1 Ag2 S1 69.1(7) . . ?
Ag2 Ag2 S1 66.2(4) 28_566 . ?
Ag2 Ag2 S1 99.4(4) 54_466 . ?
Ag2 Ag2 S1 159.3(4) 36_665 . ?
S1 Ag2 S1 100.9(7) 28_566 . ?
Ag1 Ag2 Br1 176.6(16) . . ?
Ag2 Ag2 Br1 178.1(4) 28_566 . ?
Ag2 Ag2 Br1 61.6(3) 54_466 . ?
Ag2 Ag2 Br1 61.6(3) 36_665 . ?
S1 Ag2 Br1 112.8(5) 28_566 . ?
S1 Ag2 Br1 112.8(5) . . ?
Ag1 Ag2 S2 62.1(11) . . ?
Ag2 Ag2 S2 67.4(4) 28_566 . ?
Ag2 Ag2 S2 62.6(3) 54_466 . ?
Ag2 Ag2 S2 62.6(3) 36_665 . ?
S1 Ag2 S2 107.4(5) 28_566 . ?
S1 Ag2 S2 107.4(5) . . ?
Br1 Ag2 S2 114.6(7) . . ?
Ag1 Ag2 Ag2 124.3(10) . 35_566 ?
Ag2 Ag2 Ag2 120.002(9) 28_566 35_566 ?
Ag2 Ag2 Ag2 119.998(3) 54_466 35_566 ?
Ag2 Ag2 Ag2 89.999(1) 36_665 35_566 ?
S1 Ag2 Ag2 57.9(4) 28_566 35_566 ?
S1 Ag2 Ag2 103.9(5) . 35_566 ?
Br1 Ag2 Ag2 58.4(3) . 35_566 ?
S2 Ag2 Ag2 147.68(13) . 35_566 ?
Ag1 Ag2 Ag2 124.3(10) . 56_656 ?
Ag2 Ag2 Ag2 120.002(6) 28_566 56_656 ?
Ag2 Ag2 Ag2 89.999(2) 54_466 56_656 ?
Ag2 Ag2 Ag2 119.998(2) 36_665 56_656 ?
S1 Ag2 Ag2 103.9(5) 28_566 56_656 ?
S1 Ag2 Ag2 57.9(4) . 56_656 ?
Br1 Ag2 Ag2 58.4(3) . 56_656 ?
S2 Ag2 Ag2 147.68(13) . 56_656 ?
Ag2 Ag2 Ag2 60.000(1) 35_566 56_656 ?
Ag1 Ag2 Ag1 97.9(12) . 54_466 ?
Ag2 Ag2 Ag1 102.3(3) 28_566 54_466 ?
Ag2 Ag2 Ag1 17.8(3) 54_466 54_466 ?
Ag2 Ag2 Ag1 66.2(2) 36_665 54_466 ?
S1 Ag2 Ag1 155.1(7) 28_566 54_466 ?
S1 Ag2 Ag1 93.4(3) . 54_466 ?
Br1 Ag2 Ag1 79.3(4) . 54_466 ?
S2 Ag2 Ag1 48.4(3) . 54_466 ?
Ag2 Ag2 Ag1 137.7(3) 35_566 54_466 ?
Ag2 Ag2 Ag1 101.0(3) 56_656 54_466 ?
Ag1 Ag2 Ag1 97.9(12) . 57_455 ?
Ag2 Ag2 Ag1 102.3(3) 28_566 57_455 ?
Ag2 Ag2 Ag1 66.2(2) 54_466 57_455 ?
Ag2 Ag2 Ag1 17.8(3) 36_665 57_455 ?
S1 Ag2 Ag1 93.4(3) 28_566 57_455 ?
S1 Ag2 Ag1 155.1(7) . 57_455 ?
Br1 Ag2 Ag1 79.3(4) . 57_455 ?
S2 Ag2 Ag1 48.4(3) . 57_455 ?
Ag2 Ag2 Ag1 101.0(3) 35_566 57_455 ?
Ag2 Ag2 Ag1 137.7(3) 56_656 57_455 ?
Ag1 Ag2 Ag1 66.6(4) 54_466 57_455 ?
Ag2 Br1 Ag2 56.8(7) 35_566 55_665 ?
Ag2 Br1 Ag2 56.8(7) 35_566 3_657 ?
Ag2 Br1 Ag2 56.8(7) 55_665 3_657 ?
Ag2 Br1 Ag2 176.1(8) 35_566 34_646 ?
Ag2 Br1 Ag2 119.963(16) 55_665 34_646 ?
Ag2 Br1 Ag2 119.963(17) 3_657 34_646 ?
Ag2 Br1 Ag2 119.963(18) 35_566 2_665 ?
Ag2 Br1 Ag2 119.963(17) 55_665 2_665 ?
Ag2 Br1 Ag2 176.1(8) 3_657 2_665 ?
Ag2 Br1 Ag2 63.1(7) 34_646 2_665 ?
Ag2 Br1 Ag2 119.963(18) 35_566 54_466 ?
Ag2 Br1 Ag2 176.1(8) 55_665 54_466 ?
Ag2 Br1 Ag2 119.963(16) 3_657 54_466 ?
Ag2 Br1 Ag2 63.1(7) 34_646 54_466 ?
Ag2 Br1 Ag2 63.1(7) 2_665 54_466 ?
Ag2 Br1 Ag2 90.06(3) 35_566 36_665 ?
Ag2 Br1 Ag2 119.963(15) 55_665 36_665 ?
Ag2 Br1 Ag2 63.1(7) 3_657 36_665 ?
Ag2 Br1 Ag2 90.06(3) 34_646 36_665 ?
Ag2 Br1 Ag2 119.963(18) 2_665 36_665 ?
Ag2 Br1 Ag2 56.8(7) 54_466 36_665 ?
Ag2 Br1 Ag2 119.963(14) 35_566 4_567 ?
Ag2 Br1 Ag2 63.1(7) 55_665 4_567 ?
Ag2 Br1 Ag2 90.06(3) 3_657 4_567 ?
Ag2 Br1 Ag2 56.8(7) 34_646 4_567 ?
Ag2 Br1 Ag2 90.06(3) 2_665 4_567 ?
Ag2 Br1 Ag2 119.963(19) 54_466 4_567 ?
Ag2 Br1 Ag2 119.963(17) 36_665 4_567 ?
Ag2 Br1 Ag2 119.963(15) 35_566 53_455 ?
Ag2 Br1 Ag2 90.06(3) 55_665 53_455 ?
Ag2 Br1 Ag2 63.1(7) 3_657 53_455 ?
Ag2 Br1 Ag2 56.8(7) 34_646 53_455 ?
Ag2 Br1 Ag2 119.963(19) 2_665 53_455 ?
Ag2 Br1 Ag2 90.06(3) 54_466 53_455 ?
Ag2 Br1 Ag2 63.1(7) 36_665 53_455 ?
Ag2 Br1 Ag2 56.8(7) 4_567 53_455 ?
Ag2 Br1 Ag2 90.06(3) 35_566 33_545 ?
Ag2 Br1 Ag2 63.1(7) 55_665 33_545 ?
Ag2 Br1 Ag2 119.963(15) 3_657 33_545 ?
Ag2 Br1 Ag2 90.06(3) 34_646 33_545 ?
Ag2 Br1 Ag2 56.8(7) 2_665 33_545 ?
Ag2 Br1 Ag2 119.963(18) 54_466 33_545 ?
Ag2 Br1 Ag2 176.1(8) 36_665 33_545 ?
Ag2 Br1 Ag2 63.1(7) 4_567 33_545 ?
Ag2 Br1 Ag2 119.963(15) 53_455 33_545 ?
Ag2 Br1 Ag2 63.1(7) 35_566 56_656 ?
Ag2 Br1 Ag2 90.06(3) 55_665 56_656 ?
Ag2 Br1 Ag2 119.963(15) 3_657 56_656 ?
Ag2 Br1 Ag2 119.963(18) 34_646 56_656 ?
Ag2 Br1 Ag2 56.8(7) 2_665 56_656 ?
Ag2 Br1 Ag2 90.06(3) 54_466 56_656 ?
Ag2 Br1 Ag2 119.963(16) 36_665 56_656 ?
Ag2 Br1 Ag2 119.963(16) 4_567 56_656 ?
Ag2 Br1 Ag2 176.1(8) 53_455 56_656 ?
Ag2 Br1 Ag2 56.8(7) 33_545 56_656 ?
Ag2 Br1 Ag2 63.1(7) 35_566 . ?
Ag2 Br1 Ag2 119.962(14) 55_665 . ?
Ag2 Br1 Ag2 90.06(3) 3_657 . ?
Ag2 Br1 Ag2 119.963(19) 34_646 . ?
Ag2 Br1 Ag2 90.06(3) 2_665 . ?
Ag2 Br1 Ag2 56.8(7) 54_466 . ?
Ag2 Br1 Ag2 56.8(7) 36_665 . ?
Ag2 Br1 Ag2 176.1(8) 4_567 . ?
Ag2 Br1 Ag2 119.963(17) 53_455 . ?
Ag2 Br1 Ag2 119.962(15) 33_545 . ?
Ag2 Br1 Ag2 63.1(7) 56_656 . ?
S1 P1 S1 109.471(2) . 4_566 ?
S1 P1 S1 109.5 . 2_665 ?
S1 P1 S1 109.5 4_566 2_665 ?
S1 P1 S1 109.471(1) . 3_656 ?
S1 P1 S1 109.5 4_566 3_656 ?
S1 P1 S1 109.471(1) 2_665 3_656 ?
P1 S1 Ag1 110.3(3) . . ?
P1 S1 Ag1 110.3(3) . 9 ?
Ag1 S1 Ag1 108.7(3) . 9 ?
P1 S1 Ag1 110.3(3) . 5 ?
Ag1 S1 Ag1 108.7(3) . 5 ?
Ag1 S1 Ag1 108.7(3) 9 5 ?
P1 S1 Ag2 110.2(4) . . ?
Ag1 S1 Ag2 23.9(4) . . ?
Ag1 S1 Ag2 127.3(5) 9 . ?
Ag1 S1 Ag2 87.1(5) 5 . ?
P1 S1 Ag2 110.2(4) . 9 ?
Ag1 S1 Ag2 87.1(5) . 9 ?
Ag1 S1 Ag2 23.9(4) 9 9 ?
Ag1 S1 Ag2 127.3(5) 5 9 ?
Ag2 S1 Ag2 108.7(4) . 9 ?
P1 S1 Ag2 110.2(4) . 28_566 ?
Ag1 S1 Ag2 23.9(4) . 28_566 ?
Ag1 S1 Ag2 87.1(5) 9 28_566 ?
Ag1 S1 Ag2 127.3(5) 5 28_566 ?
Ag2 S1 Ag2 47.7(8) . 28_566 ?
Ag2 S1 Ag2 64.2(9) 9 28_566 ?
P1 S1 Ag2 110.2(4) . 84_665 ?
Ag1 S1 Ag2 127.3(5) . 84_665 ?
Ag1 S1 Ag2 23.9(4) 9 84_665 ?
Ag1 S1 Ag2 87.1(5) 5 84_665 ?
Ag2 S1 Ag2 138.6(8) . 84_665 ?
Ag2 S1 Ag2 47.7(8) 9 84_665 ?
Ag2 S1 Ag2 108.7(4) 28_566 84_665 ?
P1 S1 Ag2 110.2(4) . 56_656 ?
Ag1 S1 Ag2 87.1(5) . 56_656 ?
Ag1 S1 Ag2 127.3(5) 9 56_656 ?
Ag1 S1 Ag2 23.9(4) 5 56_656 ?
Ag2 S1 Ag2 64.2(9) . 56_656 ?
Ag2 S1 Ag2 138.6(8) 9 56_656 ?
Ag2 S1 Ag2 108.7(4) 28_566 56_656 ?
Ag2 S1 Ag2 108.7(4) 84_665 56_656 ?
P1 S1 Ag2 110.2(4) . 5 ?
Ag1 S1 Ag2 127.3(5) . 5 ?
Ag1 S1 Ag2 87.1(5) 9 5 ?
Ag1 S1 Ag2 23.9(4) 5 5 ?
Ag2 S1 Ag2 108.7(4) . 5 ?
Ag2 S1 Ag2 108.7(4) 9 5 ?
Ag2 S1 Ag2 138.6(8) 28_566 5 ?
Ag2 S1 Ag2 64.2(9) 84_665 5 ?
Ag2 S1 Ag2 47.7(8) 56_656 5 ?
Ag1 S2 Ag1 180.0 10_656 57_455 ?
Ag1 S2 Ag1 90.000(1) 10_656 54_466 ?
Ag1 S2 Ag1 90.0 57_455 54_466 ?
Ag1 S2 Ag1 90.000(2) 10_656 74_565 ?
Ag1 S2 Ag1 90.0 57_455 74_565 ?
Ag1 S2 Ag1 90.000(2) 54_466 74_565 ?
Ag1 S2 Ag1 90.0 10_656 77_455 ?
Ag1 S2 Ag1 90.000(1) 57_455 77_455 ?
Ag1 S2 Ag1 180.0 54_466 77_455 ?
Ag1 S2 Ag1 90.000(1) 74_565 77_455 ?
Ag1 S2 Ag1 90.0 10_656 . ?
Ag1 S2 Ag1 90.000(2) 57_455 . ?
Ag1 S2 Ag1 90.000(1) 54_466 . ?
Ag1 S2 Ag1 180.0 74_565 . ?
Ag1 S2 Ag1 90.000(3) 77_455 . ?
Ag1 S2 Ag2 22.6(4) 10_656 83_466 ?
Ag1 S2 Ag2 157.4(4) 57_455 83_466 ?
Ag1 S2 Ag2 74.2(3) 54_466 83_466 ?
Ag1 S2 Ag2 74.2(3) 74_565 83_466 ?
Ag1 S2 Ag2 105.8(3) 77_455 83_466 ?
Ag1 S2 Ag2 105.8(3) . 83_466 ?
Ag1 S2 Ag2 74.2(3) 10_656 7_665 ?
Ag1 S2 Ag2 105.8(3) 57_455 7_665 ?
Ag1 S2 Ag2 22.6(4) 54_466 7_665 ?
Ag1 S2 Ag2 74.2(3) 74_565 7_665 ?
Ag1 S2 Ag2 157.4(4) 77_455 7_665 ?
Ag1 S2 Ag2 105.8(3) . 7_665 ?
Ag2 S2 Ag2 54.8(6) 83_466 7_665 ?
Ag1 S2 Ag2 74.2(3) 10_656 51_556 ?
Ag1 S2 Ag2 105.8(3) 57_455 51_556 ?
Ag1 S2 Ag2 74.2(3) 54_466 51_556 ?
Ag1 S2 Ag2 22.6(4) 74_565 51_556 ?
Ag1 S2 Ag2 105.8(3) 77_455 51_556 ?
Ag1 S2 Ag2 157.4(4) . 51_556 ?
Ag2 S2 Ag2 54.8(6) 83_466 51_556 ?
Ag2 S2 Ag2 54.8(6) 7_665 51_556 ?
Ag1 S2 Ag2 157.4(4) 10_656 36_665 ?
Ag1 S2 Ag2 22.6(4) 57_455 36_665 ?
Ag1 S2 Ag2 74.2(3) 54_466 36_665 ?
Ag1 S2 Ag2 105.8(3) 74_565 36_665 ?
Ag1 S2 Ag2 105.8(3) 77_455 36_665 ?
Ag1 S2 Ag2 74.2(3) . 36_665 ?
Ag2 S2 Ag2 148.4(5) 83_466 36_665 ?
Ag2 S2 Ag2 94.25(13) 7_665 36_665 ?
Ag2 S2 Ag2 115.4(3) 51_556 36_665 ?
Ag1 S2 Ag2 157.4(4) 10_656 57_455 ?
Ag1 S2 Ag2 22.6(4) 57_455 57_455 ?
Ag1 S2 Ag2 105.8(3) 54_466 57_455 ?
Ag1 S2 Ag2 74.2(3) 74_565 57_455 ?
Ag1 S2 Ag2 74.2(3) 77_455 57_455 ?
Ag1 S2 Ag2 105.8(3) . 57_455 ?
Ag2 S2 Ag2 148.4(5) 83_466 57_455 ?
Ag2 S2 Ag2 115.4(3) 7_665 57_455 ?
Ag2 S2 Ag2 94.25(13) 51_556 57_455 ?
Ag2 S2 Ag2 45.3(7) 36_665 57_455 ?
Ag1 S2 Ag2 74.2(3) 10_656 77_455 ?
Ag1 S2 Ag2 105.8(3) 57_455 77_455 ?
Ag1 S2 Ag2 157.4(4) 54_466 77_455 ?
Ag1 S2 Ag2 105.8(3) 74_565 77_455 ?
Ag1 S2 Ag2 22.6(4) 77_455 77_455 ?
Ag1 S2 Ag2 74.2(3) . 77_455 ?
Ag2 S2 Ag2 94.25(13) 83_466 77_455 ?
Ag2 S2 Ag2 148.4(5) 7_665 77_455 ?
Ag2 S2 Ag2 115.4(3) 51_556 77_455 ?
Ag2 S2 Ag2 115.4(3) 36_665 77_455 ?
Ag2 S2 Ag2 94.25(13) 57_455 77_455 ?

_refine_diff_density_max         1.303
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.225

####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2110800'
loop_
_audit_author_name
_audit_author_address
Wu
;Hebei university
China
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag6 Cl P S5'
_chemical_formula_weight         873.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           216
_space_group_name_H-M_alt        'F -4 3 m'
_space_group_name_Hall           'F -4 2 3'

_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, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, y, -x+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, -x'
'-z+1/2, -y+1/2, x'

_cell_length_a                   10.3514(3)
_cell_length_b                   10.3514(3)
_cell_length_c                   10.3514(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1109.17(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2163
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      27.34

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.234
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   0.3475
_exptl_transmission_factor_max   0.5471
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    11.651
_shelx_estimated_absorpt_T_min   0.3475
_shelx_estimated_absorpt_T_max   0.5471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3755
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.409
_diffrn_reflns_theta_max         27.425
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             111
_reflns_number_gt                111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.982

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²+8.2859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 70 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         111
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.234
_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
Ag1 Ag 0.4778(3) 0.750000 0.750000 0.0650(13) Uani 0.5 4 d S T P . .
Ag2 Ag 0.4787(5) 0.6745(6) 0.8255(6) 0.079(2) Uani 0.25 2 d S T P . .
Cl1 Cl 0.500000 0.500000 1.000000 0.066(3) Uani 1 24 d S T P . .
P1 P 0.500000 0.500000 0.500000 0.0161(14) Uani 1 24 d S T P . .
S1 S 0.6143(2) 0.6143(2) 0.6143(2) 0.0287(10) Uani 1 6 d S T P . .
S2 S 0.250000 0.750000 0.750000 0.044(2) Uani 1 24 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
Ag1 Ag2 1.106(8) . ?
Ag1 Ag2 1.106(8) 28_566 ?
Ag1 S2 2.358(3) . ?
Ag1 S1 2.438(2) . ?
Ag1 S1 2.438(2) 28_566 ?
Ag1 Ag2 2.950(5) 10_656 ?
Ag1 Ag2 2.950(5) 54_466 ?
Ag1 Ag2 2.950(5) 36_665 ?
Ag1 Ag2 2.950(5) 77_455 ?
Ag1 Ag1 3.335(4) 54_466 ?
Ag1 Ag1 3.335(4) 10_656 ?
Ag1 Ag1 3.335(4) 57_455 ?
Ag2 Ag2 2.212(17) 28_566 ?
Ag2 Ag2 2.243(12) 54_466 ?
Ag2 Ag2 2.243(12) 36_665 ?
Ag2 Cl1 2.563(8) . ?
Ag2 S2 2.613(6) . ?
Ag2 S1 2.672(5) . ?
Ag2 S1 2.672(5) 28_566 ?
Ag2 Ag2 2.865(10) 35_566 ?
Ag2 Ag2 2.865(10) 56_656 ?
P1 S1 2.049(4) 4_566 ?
P1 S1 2.049(4) 3_656 ?
P1 S1 2.049(4) 2_665 ?
P1 S1 2.049(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag2 Ag1 Ag2 179.0(7) . 28_566 ?
Ag2 Ag1 S2 90.5(3) . . ?
Ag2 Ag1 S2 90.5(3) 28_566 . ?
Ag2 Ag1 S1 89.7(2) . . ?
Ag2 Ag1 S1 89.7(2) 28_566 . ?
S2 Ag1 S1 125.42(9) . . ?
Ag2 Ag1 S1 89.7(2) . 28_566 ?
Ag2 Ag1 S1 89.7(2) 28_566 28_566 ?
S2 Ag1 S1 125.42(9) . 28_566 ?
S1 Ag1 S1 109.16(19) . 28_566 ?
Ag2 Ag1 Ag2 139.4(3) . 10_656 ?
Ag2 Ag1 Ag2 41.4(3) 28_566 10_656 ?
S2 Ag1 Ag2 57.71(13) . 10_656 ?
S1 Ag1 Ag2 89.99(8) . 10_656 ?
S1 Ag1 Ag2 128.27(15) 28_566 10_656 ?
Ag2 Ag1 Ag2 41.4(3) . 54_466 ?
Ag2 Ag1 Ag2 139.4(3) 28_566 54_466 ?
S2 Ag1 Ag2 57.71(14) . 54_466 ?
S1 Ag1 Ag2 89.99(8) . 54_466 ?
S1 Ag1 Ag2 128.27(15) 28_566 54_466 ?
Ag2 Ag1 Ag2 98.1(3) 10_656 54_466 ?
Ag2 Ag1 Ag2 41.4(3) . 36_665 ?
Ag2 Ag1 Ag2 139.4(3) 28_566 36_665 ?
S2 Ag1 Ag2 57.71(13) . 36_665 ?
S1 Ag1 Ag2 128.27(15) . 36_665 ?
S1 Ag1 Ag2 89.99(8) 28_566 36_665 ?
Ag2 Ag1 Ag2 115.4(3) 10_656 36_665 ?
Ag2 Ag1 Ag2 44.69(19) 54_466 36_665 ?
Ag2 Ag1 Ag2 139.4(3) . 77_455 ?
Ag2 Ag1 Ag2 41.4(3) 28_566 77_455 ?
S2 Ag1 Ag2 57.71(13) . 77_455 ?
S1 Ag1 Ag2 128.27(15) . 77_455 ?
S1 Ag1 Ag2 89.99(8) 28_566 77_455 ?
Ag2 Ag1 Ag2 44.69(19) 10_656 77_455 ?
Ag2 Ag1 Ag2 115.4(3) 54_466 77_455 ?
Ag2 Ag1 Ag2 98.1(3) 36_665 77_455 ?
Ag2 Ag1 Ag1 60.4(3) . 54_466 ?
Ag2 Ag1 Ag1 120.4(3) 28_566 54_466 ?
S2 Ag1 Ag1 45.0 . 54_466 ?
S1 Ag1 Ag1 90.14(8) . 54_466 ?
S1 Ag1 Ag1 144.81(5) 28_566 54_466 ?
Ag2 Ag1 Ag1 79.03(16) 10_656 54_466 ?
Ag2 Ag1 Ag1 19.03(16) 54_466 54_466 ?
Ag2 Ag1 Ag1 55.58(7) 36_665 54_466 ?
Ag2 Ag1 Ag1 100.94(11) 77_455 54_466 ?
Ag2 Ag1 Ag1 120.4(3) . 10_656 ?
Ag2 Ag1 Ag1 60.4(3) 28_566 10_656 ?
S2 Ag1 Ag1 45.0 . 10_656 ?
S1 Ag1 Ag1 90.14(8) . 10_656 ?
S1 Ag1 Ag1 144.81(5) 28_566 10_656 ?
Ag2 Ag1 Ag1 19.03(16) 10_656 10_656 ?
Ag2 Ag1 Ag1 79.03(16) 54_466 10_656 ?
Ag2 Ag1 Ag1 100.94(11) 36_665 10_656 ?
Ag2 Ag1 Ag1 55.58(7) 77_455 10_656 ?
Ag1 Ag1 Ag1 60.0 54_466 10_656 ?
Ag2 Ag1 Ag1 60.4(3) . 57_455 ?
Ag2 Ag1 Ag1 120.4(3) 28_566 57_455 ?
S2 Ag1 Ag1 45.0 . 57_455 ?
S1 Ag1 Ag1 144.81(5) . 57_455 ?
S1 Ag1 Ag1 90.13(8) 28_566 57_455 ?
Ag2 Ag1 Ag1 100.94(11) 10_656 57_455 ?
Ag2 Ag1 Ag1 55.58(7) 54_466 57_455 ?
Ag2 Ag1 Ag1 19.03(16) 36_665 57_455 ?
Ag2 Ag1 Ag1 79.03(16) 77_455 57_455 ?
Ag1 Ag1 Ag1 60.000(1) 54_466 57_455 ?
Ag1 Ag1 Ag1 90.0 10_656 57_455 ?
Ag1 Ag2 Ag2 0.5(3) . 28_566 ?
Ag1 Ag2 Ag2 119.6(3) . 54_466 ?
Ag2 Ag2 Ag2 120.001(2) 28_566 54_466 ?
Ag1 Ag2 Ag2 119.6(3) . 36_665 ?
Ag2 Ag2 Ag2 120.001(1) 28_566 36_665 ?
Ag2 Ag2 Ag2 60.000(1) 54_466 36_665 ?
Ag1 Ag2 Cl1 175.6(5) . . ?
Ag2 Ag2 Cl1 175.07(12) 28_566 . ?
Ag2 Ag2 Cl1 64.06(10) 54_466 . ?
Ag2 Ag2 Cl1 64.06(10) 36_665 . ?
Ag1 Ag2 S2 64.5(3) . . ?
Ag2 Ag2 S2 64.97(18) 28_566 . ?
Ag2 Ag2 S2 64.59(15) 54_466 . ?
Ag2 Ag2 S2 64.59(15) 36_665 . ?
Cl1 Ag2 S2 120.0(3) . . ?
Ag1 Ag2 S1 65.8(3) . . ?
Ag2 Ag2 S1 65.55(16) 28_566 . ?
Ag2 Ag2 S1 101.92(13) 54_466 . ?
Ag2 Ag2 S1 161.82(12) 36_665 . ?
Cl1 Ag2 S1 111.55(17) . . ?
S2 Ag2 S1 107.5(2) . . ?
Ag1 Ag2 S1 65.8(3) . 28_566 ?
Ag2 Ag2 S1 65.55(16) 28_566 28_566 ?
Ag2 Ag2 S1 161.82(12) 54_466 28_566 ?
Ag2 Ag2 S1 101.92(13) 36_665 28_566 ?
Cl1 Ag2 S1 111.55(17) . 28_566 ?
S2 Ag2 S1 107.5(2) . 28_566 ?
S1 Ag2 S1 96.1(3) . 28_566 ?
Ag1 Ag2 Ag2 120.4(3) . 35_566 ?
Ag2 Ag2 Ag2 120.000(4) 28_566 35_566 ?
Ag2 Ag2 Ag2 119.999(1) 54_466 35_566 ?
Ag2 Ag2 Ag2 90.0 36_665 35_566 ?
Cl1 Ag2 Ag2 56.02(10) . 35_566 ?
S2 Ag2 Ag2 148.46(5) . 35_566 ?
S1 Ag2 Ag2 101.97(13) . 35_566 ?
S1 Ag2 Ag2 57.58(16) 28_566 35_566 ?
Ag1 Ag2 Ag2 120.4(3) . 56_656 ?
Ag2 Ag2 Ag2 120.000(2) 28_566 56_656 ?
Ag2 Ag2 Ag2 89.999(1) 54_466 56_656 ?
Ag2 Ag2 Ag2 119.999(1) 36_665 56_656 ?
Cl1 Ag2 Ag2 56.02(10) . 56_656 ?
S2 Ag2 Ag2 148.46(5) . 56_656 ?
S1 Ag2 Ag2 57.58(16) . 56_656 ?
S1 Ag2 Ag2 101.97(13) 28_566 56_656 ?
Ag2 Ag2 Ag2 60.0 35_566 56_656 ?
Ag1 Ag2 Ag1 100.6(3) . 54_466 ?
Ag2 Ag2 Ag1 100.97(16) 28_566 54_466 ?
Ag2 Ag2 Ag1 19.03(16) 54_466 54_466 ?
Ag2 Ag2 Ag1 67.66(10) 36_665 54_466 ?
Cl1 Ag2 Ag1 83.1(2) . 54_466 ?
S2 Ag2 Ag1 49.70(11) . 54_466 ?
S1 Ag2 Ag1 94.59(9) . 54_466 ?
S1 Ag2 Ag1 157.0(2) 28_566 54_466 ?
Ag2 Ag2 Ag1 139.03(16) 35_566 54_466 ?
Ag2 Ag2 Ag1 100.94(11) 56_656 54_466 ?
Ag1 Ag2 Ag1 100.6(3) . 57_455 ?
Ag2 Ag2 Ag1 100.97(16) 28_566 57_455 ?
Ag2 Ag2 Ag1 67.66(10) 54_466 57_455 ?
Ag2 Ag2 Ag1 19.03(16) 36_665 57_455 ?
Cl1 Ag2 Ag1 83.1(2) . 57_455 ?
S2 Ag2 Ag1 49.70(11) . 57_455 ?
S1 Ag2 Ag1 157.0(2) . 57_455 ?
S1 Ag2 Ag1 94.59(9) 28_566 57_455 ?
Ag2 Ag2 Ag1 100.94(11) 35_566 57_455 ?
Ag2 Ag2 Ag1 139.03(16) 56_656 57_455 ?
Ag1 Ag2 Ag1 68.84(15) 54_466 57_455 ?
Ag2 Cl1 Ag2 51.9(2) 55_665 35_566 ?
Ag2 Cl1 Ag2 51.9(2) 55_665 3_657 ?
Ag2 Cl1 Ag2 51.9(2) 35_566 3_657 ?
Ag2 Cl1 Ag2 119.757(12) 55_665 2_665 ?
Ag2 Cl1 Ag2 119.757(13) 35_566 2_665 ?
Ag2 Cl1 Ag2 170.2(2) 3_657 2_665 ?
Ag2 Cl1 Ag2 119.757(12) 55_665 34_646 ?
Ag2 Cl1 Ag2 170.2(2) 35_566 34_646 ?
Ag2 Cl1 Ag2 119.757(12) 3_657 34_646 ?
Ag2 Cl1 Ag2 68.0(2) 2_665 34_646 ?
Ag2 Cl1 Ag2 170.2(2) 55_665 54_466 ?
Ag2 Cl1 Ag2 119.757(13) 35_566 54_466 ?
Ag2 Cl1 Ag2 119.757(12) 3_657 54_466 ?
Ag2 Cl1 Ag2 67.95(19) 2_665 54_466 ?
Ag2 Cl1 Ag2 67.95(19) 34_646 54_466 ?
Ag2 Cl1 Ag2 119.757(12) 55_665 36_665 ?
Ag2 Cl1 Ag2 90.42(2) 35_566 36_665 ?
Ag2 Cl1 Ag2 67.95(19) 3_657 36_665 ?
Ag2 Cl1 Ag2 119.757(12) 2_665 36_665 ?
Ag2 Cl1 Ag2 90.42(2) 34_646 36_665 ?
Ag2 Cl1 Ag2 51.9(2) 54_466 36_665 ?
Ag2 Cl1 Ag2 67.95(19) 55_665 4_567 ?
Ag2 Cl1 Ag2 119.757(11) 35_566 4_567 ?
Ag2 Cl1 Ag2 90.42(2) 3_657 4_567 ?
Ag2 Cl1 Ag2 90.42(2) 2_665 4_567 ?
Ag2 Cl1 Ag2 51.9(2) 34_646 4_567 ?
Ag2 Cl1 Ag2 119.757(13) 54_466 4_567 ?
Ag2 Cl1 Ag2 119.757(12) 36_665 4_567 ?
Ag2 Cl1 Ag2 90.42(2) 55_665 56_656 ?
Ag2 Cl1 Ag2 68.0(2) 35_566 56_656 ?
Ag2 Cl1 Ag2 119.757(11) 3_657 56_656 ?
Ag2 Cl1 Ag2 51.9(2) 2_665 56_656 ?
Ag2 Cl1 Ag2 119.757(12) 34_646 56_656 ?
Ag2 Cl1 Ag2 90.42(2) 54_466 56_656 ?
Ag2 Cl1 Ag2 119.757(12) 36_665 56_656 ?
Ag2 Cl1 Ag2 119.757(12) 4_567 56_656 ?
Ag2 Cl1 Ag2 67.95(19) 55_665 33_545 ?
Ag2 Cl1 Ag2 90.42(2) 35_566 33_545 ?
Ag2 Cl1 Ag2 119.757(12) 3_657 33_545 ?
Ag2 Cl1 Ag2 51.9(2) 2_665 33_545 ?
Ag2 Cl1 Ag2 90.42(2) 34_646 33_545 ?
Ag2 Cl1 Ag2 119.757(12) 54_466 33_545 ?
Ag2 Cl1 Ag2 170.2(2) 36_665 33_545 ?
Ag2 Cl1 Ag2 67.95(19) 4_567 33_545 ?
Ag2 Cl1 Ag2 51.9(2) 56_656 33_545 ?
Ag2 Cl1 Ag2 90.42(2) 55_665 53_455 ?
Ag2 Cl1 Ag2 119.757(12) 35_566 53_455 ?
Ag2 Cl1 Ag2 67.95(19) 3_657 53_455 ?
Ag2 Cl1 Ag2 119.757(13) 2_665 53_455 ?
Ag2 Cl1 Ag2 51.9(2) 34_646 53_455 ?
Ag2 Cl1 Ag2 90.42(2) 54_466 53_455 ?
Ag2 Cl1 Ag2 67.95(19) 36_665 53_455 ?
Ag2 Cl1 Ag2 51.9(2) 4_567 53_455 ?
Ag2 Cl1 Ag2 170.2(2) 56_656 53_455 ?
Ag2 Cl1 Ag2 119.757(12) 33_545 53_455 ?
Ag2 Cl1 Ag2 119.757(11) 55_665 . ?
Ag2 Cl1 Ag2 67.95(19) 35_566 . ?
Ag2 Cl1 Ag2 90.42(2) 3_657 . ?
Ag2 Cl1 Ag2 90.42(2) 2_665 . ?
Ag2 Cl1 Ag2 119.756(13) 34_646 . ?
Ag2 Cl1 Ag2 51.9(2) 54_466 . ?
Ag2 Cl1 Ag2 51.9(2) 36_665 . ?
Ag2 Cl1 Ag2 170.2(2) 4_567 . ?
Ag2 Cl1 Ag2 67.95(19) 56_656 . ?
Ag2 Cl1 Ag2 119.757(12) 33_545 . ?
Ag2 Cl1 Ag2 119.756(12) 53_455 . ?
S1 P1 S1 109.471(1) 4_566 3_656 ?
S1 P1 S1 109.5 4_566 2_665 ?
S1 P1 S1 109.471(1) 3_656 2_665 ?
S1 P1 S1 109.471(1) 4_566 . ?
S1 P1 S1 109.5 3_656 . ?
S1 P1 S1 109.5 2_665 . ?
P1 S1 Ag1 109.32(9) . . ?
P1 S1 Ag1 109.31(9) . 9 ?
Ag1 S1 Ag1 109.63(9) . 9 ?
P1 S1 Ag1 109.31(9) . 5 ?
Ag1 S1 Ag1 109.63(9) . 5 ?
Ag1 S1 Ag1 109.63(9) 9 5 ?
P1 S1 Ag2 107.69(12) . 9 ?
Ag1 S1 Ag2 88.06(16) . 9 ?
Ag1 S1 Ag2 24.45(16) 9 9 ?
Ag1 S1 Ag2 129.99(17) 5 9 ?
P1 S1 Ag2 107.69(12) . 56_656 ?
Ag1 S1 Ag2 88.06(16) . 56_656 ?
Ag1 S1 Ag2 129.99(17) 9 56_656 ?
Ag1 S1 Ag2 24.45(16) 5 56_656 ?
Ag2 S1 Ag2 143.6(2) 9 56_656 ?
P1 S1 Ag2 107.69(12) . 28_566 ?
Ag1 S1 Ag2 24.45(16) . 28_566 ?
Ag1 S1 Ag2 88.06(16) 9 28_566 ?
Ag1 S1 Ag2 129.99(17) 5 28_566 ?
Ag2 S1 Ag2 64.8(3) 9 28_566 ?
Ag2 S1 Ag2 111.19(11) 56_656 28_566 ?
P1 S1 Ag2 107.69(12) . 84_665 ?
Ag1 S1 Ag2 129.99(17) . 84_665 ?
Ag1 S1 Ag2 24.45(16) 9 84_665 ?
Ag1 S1 Ag2 88.06(16) 5 84_665 ?
Ag2 S1 Ag2 48.9(3) 9 84_665 ?
Ag2 S1 Ag2 111.19(11) 56_656 84_665 ?
Ag2 S1 Ag2 111.19(11) 28_566 84_665 ?
P1 S1 Ag2 107.69(12) . 5 ?
Ag1 S1 Ag2 129.99(17) . 5 ?
Ag1 S1 Ag2 88.06(16) 9 5 ?
Ag1 S1 Ag2 24.45(16) 5 5 ?
Ag2 S1 Ag2 111.19(11) 9 5 ?
Ag2 S1 Ag2 48.9(3) 56_656 5 ?
Ag2 S1 Ag2 143.6(2) 28_566 5 ?
Ag2 S1 Ag2 64.8(3) 84_665 5 ?
P1 S1 Ag2 107.69(12) . . ?
Ag1 S1 Ag2 24.45(16) . . ?
Ag1 S1 Ag2 129.99(17) 9 . ?
Ag1 S1 Ag2 88.06(16) 5 . ?
Ag2 S1 Ag2 111.19(11) 9 . ?
Ag2 S1 Ag2 64.8(3) 56_656 . ?
Ag2 S1 Ag2 48.9(3) 28_566 . ?
Ag2 S1 Ag2 143.6(2) 84_665 . ?
Ag2 S1 Ag2 111.19(11) 5 . ?
Ag1 S2 Ag1 180.0 10_656 57_455 ?
Ag1 S2 Ag1 90.0 10_656 54_466 ?
Ag1 S2 Ag1 90.0 57_455 54_466 ?
Ag1 S2 Ag1 90.000(1) 10_656 74_565 ?
Ag1 S2 Ag1 90.0 57_455 74_565 ?
Ag1 S2 Ag1 90.000(1) 54_466 74_565 ?
Ag1 S2 Ag1 90.0 10_656 77_455 ?
Ag1 S2 Ag1 90.0 57_455 77_455 ?
Ag1 S2 Ag1 180.0 54_466 77_455 ?
Ag1 S2 Ag1 90.0 74_565 77_455 ?
Ag1 S2 Ag1 90.0 10_656 . ?
Ag1 S2 Ag1 90.000(1) 57_455 . ?
Ag1 S2 Ag1 90.0 54_466 . ?
Ag1 S2 Ag1 180.0 74_565 . ?
Ag1 S2 Ag1 90.000(1) 77_455 . ?
Ag1 S2 Ag2 107.41(12) 10_656 . ?
Ag1 S2 Ag2 72.59(12) 57_455 . ?
Ag1 S2 Ag2 72.59(12) 54_466 . ?
Ag1 S2 Ag2 154.97(18) 74_565 . ?
Ag1 S2 Ag2 107.41(12) 77_455 . ?
Ag1 S2 Ag2 25.03(18) . . ?
Ag1 S2 Ag2 72.59(12) 10_656 7_665 ?
Ag1 S2 Ag2 107.41(12) 57_455 7_665 ?
Ag1 S2 Ag2 25.03(18) 54_466 7_665 ?
Ag1 S2 Ag2 72.59(12) 74_565 7_665 ?
Ag1 S2 Ag2 154.97(18) 77_455 7_665 ?
Ag1 S2 Ag2 107.41(12) . 7_665 ?
Ag2 S2 Ag2 95.14(7) . 7_665 ?
Ag1 S2 Ag2 25.03(18) 10_656 83_466 ?
Ag1 S2 Ag2 154.97(19) 57_455 83_466 ?
Ag1 S2 Ag2 72.59(12) 54_466 83_466 ?
Ag1 S2 Ag2 72.59(12) 74_565 83_466 ?
Ag1 S2 Ag2 107.41(12) 77_455 83_466 ?
Ag1 S2 Ag2 107.41(12) . 83_466 ?
Ag2 S2 Ag2 116.92(11) . 83_466 ?
Ag2 S2 Ag2 50.8(3) 7_665 83_466 ?
Ag1 S2 Ag2 72.59(12) 10_656 51_556 ?
Ag1 S2 Ag2 107.41(12) 57_455 51_556 ?
Ag1 S2 Ag2 72.59(12) 54_466 51_556 ?
Ag1 S2 Ag2 25.03(18) 74_565 51_556 ?
Ag1 S2 Ag2 107.41(12) 77_455 51_556 ?
Ag1 S2 Ag2 154.97(18) . 51_556 ?
Ag2 S2 Ag2 145.2(2) . 51_556 ?
Ag2 S2 Ag2 50.8(3) 7_665 51_556 ?
Ag2 S2 Ag2 50.8(3) 83_466 51_556 ?
Ag1 S2 Ag2 154.97(18) 10_656 36_665 ?
Ag1 S2 Ag2 25.03(18) 57_455 36_665 ?
Ag1 S2 Ag2 72.59(12) 54_466 36_665 ?
Ag1 S2 Ag2 107.41(12) 74_565 36_665 ?
Ag1 S2 Ag2 107.41(12) 77_455 36_665 ?
Ag1 S2 Ag2 72.59(12) . 36_665 ?
Ag2 S2 Ag2 50.8(3) . 36_665 ?
Ag2 S2 Ag2 95.14(7) 7_665 36_665 ?
Ag2 S2 Ag2 145.2(2) 83_466 36_665 ?
Ag2 S2 Ag2 116.92(11) 51_556 36_665 ?
Ag1 S2 Ag2 72.59(12) 10_656 77_455 ?
Ag1 S2 Ag2 107.41(12) 57_455 77_455 ?
Ag1 S2 Ag2 154.97(18) 54_466 77_455 ?
Ag1 S2 Ag2 107.41(12) 74_565 77_455 ?
Ag1 S2 Ag2 25.03(18) 77_455 77_455 ?
Ag1 S2 Ag2 72.59(12) . 77_455 ?
Ag2 S2 Ag2 95.14(7) . 77_455 ?
Ag2 S2 Ag2 145.2(2) 7_665 77_455 ?
Ag2 S2 Ag2 95.14(7) 83_466 77_455 ?
Ag2 S2 Ag2 116.92(11) 51_556 77_455 ?
Ag2 S2 Ag2 116.92(11) 36_665 77_455 ?

_refine_diff_density_max         0.895
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.168

####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2110801'
loop_
_audit_author_name
_audit_author_address
Wu
;Hebei university
China
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cl Cu6 P S5'
_chemical_formula_weight         607.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           216
_space_group_name_H-M_alt        'F -4 3 m'
_space_group_name_Hall           'F -4 2 3'

_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, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, y, -x+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, -x'
'-z+1/2, -y+1/2, x'

_cell_length_a                   9.6962(4)
_cell_length_b                   9.6962(4)
_cell_length_c                   9.6962(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     911.60(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    424
_cell_measurement_theta_min      3.64
_cell_measurement_theta_max      24.50

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.430
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   0.5206
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    15.282
_shelx_estimated_absorpt_T_min   0.5206
_shelx_estimated_absorpt_T_max   0.7455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1351
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.640
_diffrn_reflns_theta_max         24.903
_diffrn_reflns_theta_full        24.903
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             111
_reflns_number_gt                111
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+19.6464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 44 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         111
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_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
Cu1 Cu 0.5251(5) 0.250000 0.250000 0.0281(17) Uani 0.5 4 d S T P . .
Cu2 Cu 0.5179(9) 0.3188(10) 0.1812(10) 0.043(3) Uani 0.25 2 d S T P . .
Cl1 Cl 0.500000 0.500000 0.000000 0.029(4) Uani 1 24 d S T P . .
P1 P 0.500000 0.500000 0.500000 0.008(2) Uani 1 24 d S T P . .
S1 S 0.3780(4) 0.3780(4) 0.3780(4) 0.0105(15) Uani 1 6 d S T P . .
S2 S 0.750000 0.250000 0.250000 0.019(3) Uani 1 24 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
Cu1 Cu2 0.946(13) 28 ?
Cu1 Cu2 0.946(13) . ?
Cu1 S2 2.180(5) . ?
Cu1 S1 2.262(3) 28 ?
Cu1 S1 2.262(3) . ?
Cu1 Cu2 2.793(8) 10_656 ?
Cu1 Cu2 2.793(8) 54_565 ?
Cu1 Cu2 2.793(8) 77_545 ?
Cu1 Cu2 2.793(8) 36_654 ?
Cu2 Cu2 1.89(3) 28 ?
Cu2 Cu2 2.240(19) 54_565 ?
Cu2 Cu2 2.240(19) 36_654 ?
Cu2 S1 2.410(8) 28 ?
Cu2 S1 2.410(8) . ?
Cu2 S2 2.440(8) . ?
Cu2 Cl1 2.491(13) . ?
Cu2 Cu2 2.730(16) 35 ?
Cu2 Cu2 2.730(16) 56 ?
P1 S1 2.049(6) . ?
P1 S1 2.049(6) 4_566 ?
P1 S1 2.049(6) 2_665 ?
P1 S1 2.049(6) 3_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
Cu2 Cu1 Cu2 171.5(12) 28 . ?
Cu2 Cu1 S2 94.3(6) 28 . ?
Cu2 Cu1 S2 94.3(6) . . ?
Cu2 Cu1 S1 87.3(4) 28 28 ?
Cu2 Cu1 S1 87.3(4) . 28 ?
S2 Cu1 S1 129.1(2) . 28 ?
Cu2 Cu1 S1 87.3(4) 28 . ?
Cu2 Cu1 S1 87.3(4) . . ?
S2 Cu1 S1 129.1(2) . . ?
S1 Cu1 S1 101.8(4) 28 . ?
Cu2 Cu1 Cu2 45.9(6) 28 10_656 ?
Cu2 Cu1 Cu2 141.0(5) . 10_656 ?
S2 Cu1 Cu2 57.2(2) . 10_656 ?
S1 Cu1 Cu2 130.8(3) 28 10_656 ?
S1 Cu1 Cu2 91.76(15) . 10_656 ?
Cu2 Cu1 Cu2 141.0(5) 28 54_565 ?
Cu2 Cu1 Cu2 45.9(6) . 54_565 ?
S2 Cu1 Cu2 57.2(2) . 54_565 ?
S1 Cu1 Cu2 130.8(3) 28 54_565 ?
S1 Cu1 Cu2 91.76(15) . 54_565 ?
Cu2 Cu1 Cu2 95.2(5) 10_656 54_565 ?
Cu2 Cu1 Cu2 45.9(6) 28 77_545 ?
Cu2 Cu1 Cu2 141.0(5) . 77_545 ?
S2 Cu1 Cu2 57.2(2) . 77_545 ?
S1 Cu1 Cu2 91.76(15) 28 77_545 ?
S1 Cu1 Cu2 130.8(3) . 77_545 ?
Cu2 Cu1 Cu2 47.3(3) 10_656 77_545 ?
Cu2 Cu1 Cu2 114.4(4) 54_565 77_545 ?
Cu2 Cu1 Cu2 141.0(5) 28 36_654 ?
Cu2 Cu1 Cu2 45.9(6) . 36_654 ?
S2 Cu1 Cu2 57.2(2) . 36_654 ?
S1 Cu1 Cu2 91.76(15) 28 36_654 ?
S1 Cu1 Cu2 130.8(3) . 36_654 ?
Cu2 Cu1 Cu2 114.4(4) 10_656 36_654 ?
Cu2 Cu1 Cu2 47.3(3) 54_565 36_654 ?
Cu2 Cu1 Cu2 95.2(5) 77_545 36_654 ?
Cu1 Cu2 Cu2 4.3(6) . 28 ?
Cu1 Cu2 Cu2 116.5(5) . 54_565 ?
Cu2 Cu2 Cu2 119.998(2) 28 54_565 ?
Cu1 Cu2 Cu2 116.5(5) . 36_654 ?
Cu2 Cu2 Cu2 119.998(1) 28 36_654 ?
Cu2 Cu2 Cu2 60.000(1) 54_565 36_654 ?
Cu1 Cu2 S1 69.6(5) . 28 ?
Cu2 Cu2 S1 67.0(3) 28 28 ?
Cu2 Cu2 S1 163.3(2) 54_565 28 ?
Cu2 Cu2 S1 103.3(2) 36_654 28 ?
Cu1 Cu2 S1 69.6(5) . . ?
Cu2 Cu2 S1 67.0(3) 28 . ?
Cu2 Cu2 S1 103.3(2) 54_565 . ?
Cu2 Cu2 S1 163.3(2) 36_654 . ?
S1 Cu2 S1 93.4(5) 28 . ?
Cu1 Cu2 S2 63.0(6) . . ?
Cu2 Cu2 S2 67.3(3) 28 . ?
Cu2 Cu2 S2 62.7(3) 54_565 . ?
Cu2 Cu2 S2 62.7(3) 36_654 . ?
S1 Cu2 S2 111.6(4) 28 . ?
S1 Cu2 S2 111.6(4) . . ?
Cu1 Cu2 Cl1 179.7(9) . . ?
Cu2 Cu2 Cl1 176.0(2) 28 . ?
Cu2 Cu2 Cl1 63.28(16) 54_565 . ?
Cu2 Cu2 Cl1 63.28(16) 36_654 . ?
S1 Cu2 Cl1 110.6(3) 28 . ?
S1 Cu2 Cl1 110.6(3) . . ?
S2 Cu2 Cl1 116.7(4) . . ?
Cu1 Cu2 Cu2 123.4(5) . 35 ?
Cu2 Cu2 Cu2 120.000(2) 28 35 ?
Cu2 Cu2 Cu2 120.002(1) 54_565 35 ?
Cu2 Cu2 Cu2 90.0 36_654 35 ?
S1 Cu2 Cu2 55.5(3) 28 35 ?
S1 Cu2 Cu2 99.3(2) . 35 ?
S2 Cu2 Cu2 147.71(11) . 35 ?
Cl1 Cu2 Cu2 56.77(16) . 35 ?
Cu1 Cu2 Cu2 123.4(5) . 56 ?
Cu2 Cu2 Cu2 120.000(1) 28 56 ?
Cu2 Cu2 Cu2 90.001(1) 54_565 56 ?
Cu2 Cu2 Cu2 120.0 36_654 56 ?
S1 Cu2 Cu2 99.3(2) 28 56 ?
S1 Cu2 Cu2 55.5(3) . 56 ?
S2 Cu2 Cu2 147.71(11) . 56 ?
Cl1 Cu2 Cu2 56.77(16) . 56 ?
Cu2 Cu2 Cu2 60.001(1) 35 56 ?
Cu1 Cu2 Cu1 98.9(6) . 54_565 ?
Cu2 Cu2 Cu1 102.4(3) 28 54_565 ?
Cu2 Cu2 Cu1 17.6(3) 54_565 54_565 ?
Cu2 Cu2 Cu1 66.36(15) 36_654 54_565 ?
S1 Cu2 Cu1 159.9(4) 28 54_565 ?
S1 Cu2 Cu1 97.79(18) . 54_565 ?
S2 Cu2 Cu1 48.67(17) . 54_565 ?
Cl1 Cu2 Cu1 80.9(3) . 54_565 ?
Cu2 Cu2 Cu1 137.6(3) 35 54_565 ?
Cu2 Cu2 Cu1 100.75(19) 56 54_565 ?
Cu1 Cu2 Cu1 98.9(6) . 57_554 ?
Cu2 Cu2 Cu1 102.4(3) 28 57_554 ?
Cu2 Cu2 Cu1 66.36(15) 54_565 57_554 ?
Cu2 Cu2 Cu1 17.6(3) 36_654 57_554 ?
S1 Cu2 Cu1 97.79(18) 28 57_554 ?
S1 Cu2 Cu1 159.9(4) . 57_554 ?
S2 Cu2 Cu1 48.67(17) . 57_554 ?
Cl1 Cu2 Cu1 80.9(3) . 57_554 ?
Cu2 Cu2 Cu1 100.75(19) 35 57_554 ?
Cu2 Cu2 Cu1 137.6(3) 56 57_554 ?
Cu1 Cu2 Cu1 67.0(2) 54_565 57_554 ?
Cu2 Cl1 Cu2 66.5(3) . 35 ?
Cu2 Cl1 Cu2 90.28(3) . 3_655 ?
Cu2 Cl1 Cu2 53.4(3) 35 3_655 ?
Cu2 Cl1 Cu2 119.839(15) . 55_564 ?
Cu2 Cl1 Cu2 53.4(3) 35 55_564 ?
Cu2 Cl1 Cu2 53.4(3) 3_655 55_564 ?
Cu2 Cl1 Cu2 90.28(3) . 2_665 ?
Cu2 Cl1 Cu2 119.840(16) 35 2_665 ?
Cu2 Cl1 Cu2 172.0(4) 3_655 2_665 ?
Cu2 Cl1 Cu2 119.840(16) 55_564 2_665 ?
Cu2 Cl1 Cu2 119.840(16) . 34_655 ?
Cu2 Cl1 Cu2 172.0(4) 35 34_655 ?
Cu2 Cl1 Cu2 119.840(16) 3_655 34_655 ?
Cu2 Cl1 Cu2 119.840(15) 55_564 34_655 ?
Cu2 Cl1 Cu2 66.5(3) 2_665 34_655 ?
Cu2 Cl1 Cu2 53.4(3) . 54_565 ?
Cu2 Cl1 Cu2 119.840(15) 35 54_565 ?
Cu2 Cl1 Cu2 119.840(16) 3_655 54_565 ?
Cu2 Cl1 Cu2 172.0(4) 55_564 54_565 ?
Cu2 Cl1 Cu2 66.5(3) 2_665 54_565 ?
Cu2 Cl1 Cu2 66.5(3) 34_655 54_565 ?
Cu2 Cl1 Cu2 53.4(3) . 36_654 ?
Cu2 Cl1 Cu2 90.28(3) 35 36_654 ?
Cu2 Cl1 Cu2 66.5(3) 3_655 36_654 ?
Cu2 Cl1 Cu2 119.840(16) 55_564 36_654 ?
Cu2 Cl1 Cu2 119.840(15) 2_665 36_654 ?
Cu2 Cl1 Cu2 90.28(3) 34_655 36_654 ?
Cu2 Cl1 Cu2 53.4(3) 54_565 36_654 ?
Cu2 Cl1 Cu2 172.0(4) . 4_565 ?
Cu2 Cl1 Cu2 119.840(15) 35 4_565 ?
Cu2 Cl1 Cu2 90.28(3) 3_655 4_565 ?
Cu2 Cl1 Cu2 66.5(3) 55_564 4_565 ?
Cu2 Cl1 Cu2 90.28(3) 2_665 4_565 ?
Cu2 Cl1 Cu2 53.4(3) 34_655 4_565 ?
Cu2 Cl1 Cu2 119.840(16) 54_565 4_565 ?
Cu2 Cl1 Cu2 119.840(16) 36_654 4_565 ?
Cu2 Cl1 Cu2 119.839(16) . 33_554 ?
Cu2 Cl1 Cu2 90.28(3) 35 33_554 ?
Cu2 Cl1 Cu2 119.840(15) 3_655 33_554 ?
Cu2 Cl1 Cu2 66.5(3) 55_564 33_554 ?
Cu2 Cl1 Cu2 53.4(3) 2_665 33_554 ?
Cu2 Cl1 Cu2 90.28(3) 34_655 33_554 ?
Cu2 Cl1 Cu2 119.840(15) 54_565 33_554 ?
Cu2 Cl1 Cu2 172.0(4) 36_654 33_554 ?
Cu2 Cl1 Cu2 66.5(3) 4_565 33_554 ?
Cu2 Cl1 Cu2 66.5(3) . 56 ?
Cu2 Cl1 Cu2 66.5(3) 35 56 ?
Cu2 Cl1 Cu2 119.840(15) 3_655 56 ?
Cu2 Cl1 Cu2 90.28(3) 55_564 56 ?
Cu2 Cl1 Cu2 53.4(3) 2_665 56 ?
Cu2 Cl1 Cu2 119.840(15) 34_655 56 ?
Cu2 Cl1 Cu2 90.28(3) 54_565 56 ?
Cu2 Cl1 Cu2 119.840(16) 36_654 56 ?
Cu2 Cl1 Cu2 119.840(16) 4_565 56 ?
Cu2 Cl1 Cu2 53.4(3) 33_554 56 ?
Cu2 Cl1 Cu2 119.840(15) . 53_554 ?
Cu2 Cl1 Cu2 119.840(15) 35 53_554 ?
Cu2 Cl1 Cu2 66.5(3) 3_655 53_554 ?
Cu2 Cl1 Cu2 90.28(3) 55_564 53_554 ?
Cu2 Cl1 Cu2 119.840(16) 2_665 53_554 ?
Cu2 Cl1 Cu2 53.4(3) 34_655 53_554 ?
Cu2 Cl1 Cu2 90.28(3) 54_565 53_554 ?
Cu2 Cl1 Cu2 66.5(3) 36_654 53_554 ?
Cu2 Cl1 Cu2 53.4(3) 4_565 53_554 ?
Cu2 Cl1 Cu2 119.840(15) 33_554 53_554 ?
Cu2 Cl1 Cu2 172.0(4) 56 53_554 ?
S1 P1 S1 109.5 . 4_566 ?
S1 P1 S1 109.5 . 2_665 ?
S1 P1 S1 109.471(1) 4_566 2_665 ?
S1 P1 S1 109.5 . 3_656 ?
S1 P1 S1 109.471(1) 4_566 3_656 ?
S1 P1 S1 109.471(2) 2_665 3_656 ?
P1 S1 Cu1 105.6(2) . 9 ?
P1 S1 Cu1 105.6(2) . 5 ?
Cu1 S1 Cu1 113.03(17) 9 5 ?
P1 S1 Cu1 105.6(2) . . ?
Cu1 S1 Cu1 113.03(17) 9 . ?
Cu1 S1 Cu1 113.03(17) 5 . ?
P1 S1 Cu2 105.6(2) . . ?
Cu1 S1 Cu2 132.6(3) 9 . ?
Cu1 S1 Cu2 91.4(3) 5 . ?
Cu1 S1 Cu2 23.1(3) . . ?
P1 S1 Cu2 105.6(2) . 84 ?
Cu1 S1 Cu2 23.1(3) 9 84 ?
Cu1 S1 Cu2 91.4(3) 5 84 ?
Cu1 S1 Cu2 132.6(3) . 84 ?
Cu2 S1 Cu2 146.5(5) . 84 ?
P1 S1 Cu2 105.6(2) . 28 ?
Cu1 S1 Cu2 91.4(3) 9 28 ?
Cu1 S1 Cu2 132.6(3) 5 28 ?
Cu1 S1 Cu2 23.1(3) . 28 ?
Cu2 S1 Cu2 46.1(6) . 28 ?
Cu2 S1 Cu2 113.02(19) 84 28 ?
P1 S1 Cu2 105.6(2) . 5 ?
Cu1 S1 Cu2 91.4(3) 9 5 ?
Cu1 S1 Cu2 23.1(3) 5 5 ?
Cu1 S1 Cu2 132.6(3) . 5 ?
Cu2 S1 Cu2 113.02(19) . 5 ?
Cu2 S1 Cu2 69.0(6) 84 5 ?
Cu2 S1 Cu2 146.5(5) 28 5 ?
P1 S1 Cu2 105.6(2) . 56 ?
Cu1 S1 Cu2 132.6(3) 9 56 ?
Cu1 S1 Cu2 23.1(3) 5 56 ?
Cu1 S1 Cu2 91.4(3) . 56 ?
Cu2 S1 Cu2 69.0(6) . 56 ?
Cu2 S1 Cu2 113.02(19) 84 56 ?
Cu2 S1 Cu2 113.02(19) 28 56 ?
Cu2 S1 Cu2 46.1(6) 5 56 ?
P1 S1 Cu2 105.6(2) . 9 ?
Cu1 S1 Cu2 23.1(3) 9 9 ?
Cu1 S1 Cu2 132.6(3) 5 9 ?
Cu1 S1 Cu2 91.4(3) . 9 ?
Cu2 S1 Cu2 113.02(19) . 9 ?
Cu2 S1 Cu2 46.1(6) 84 9 ?
Cu2 S1 Cu2 69.0(6) 28 9 ?
Cu2 S1 Cu2 113.02(19) 5 9 ?
Cu2 S1 Cu2 146.5(5) 56 9 ?
Cu1 S2 Cu1 90.0 . 10_656 ?
Cu1 S2 Cu1 90.0 . 57_554 ?
Cu1 S2 Cu1 180.0 10_656 57_554 ?
Cu1 S2 Cu1 180.0 . 74_655 ?
Cu1 S2 Cu1 90.000(1) 10_656 74_655 ?
Cu1 S2 Cu1 90.0 57_554 74_655 ?
Cu1 S2 Cu1 90.000(1) . 77_545 ?
Cu1 S2 Cu1 90.0 10_656 77_545 ?
Cu1 S2 Cu1 90.0 57_554 77_545 ?
Cu1 S2 Cu1 90.0 74_655 77_545 ?
Cu1 S2 Cu1 90.0 . 54_565 ?
Cu1 S2 Cu1 90.0 10_656 54_565 ?
Cu1 S2 Cu1 90.0 57_554 54_565 ?
Cu1 S2 Cu1 90.0 74_655 54_565 ?
Cu1 S2 Cu1 180.0 77_545 54_565 ?
Cu1 S2 Cu2 105.9(2) . 7_665 ?
Cu1 S2 Cu2 74.1(2) 10_656 7_665 ?
Cu1 S2 Cu2 105.9(2) 57_554 7_665 ?
Cu1 S2 Cu2 74.1(2) 74_655 7_665 ?
Cu1 S2 Cu2 157.3(3) 77_545 7_665 ?
Cu1 S2 Cu2 22.7(3) 54_565 7_665 ?
Cu1 S2 Cu2 105.9(2) . 83_556 ?
Cu1 S2 Cu2 22.7(3) 10_656 83_556 ?
Cu1 S2 Cu2 157.3(3) 57_554 83_556 ?
Cu1 S2 Cu2 74.1(2) 74_655 83_556 ?
Cu1 S2 Cu2 105.9(2) 77_545 83_556 ?
Cu1 S2 Cu2 74.1(2) 54_565 83_556 ?
Cu2 S2 Cu2 54.6(5) 7_665 83_556 ?
Cu1 S2 Cu2 157.3(3) . 51_655 ?
Cu1 S2 Cu2 74.1(2) 10_656 51_655 ?
Cu1 S2 Cu2 105.9(2) 57_554 51_655 ?
Cu1 S2 Cu2 22.7(3) 74_655 51_655 ?
Cu1 S2 Cu2 105.9(2) 77_545 51_655 ?
Cu1 S2 Cu2 74.1(2) 54_565 51_655 ?
Cu2 S2 Cu2 54.6(5) 7_665 51_655 ?
Cu2 S2 Cu2 54.6(5) 83_556 51_655 ?
Cu1 S2 Cu2 74.1(2) . 36_654 ?
Cu1 S2 Cu2 157.3(3) 10_656 36_654 ?
Cu1 S2 Cu2 22.7(3) 57_554 36_654 ?
Cu1 S2 Cu2 105.9(2) 74_655 36_654 ?
Cu1 S2 Cu2 105.9(2) 77_545 36_654 ?
Cu1 S2 Cu2 74.1(2) 54_565 36_654 ?
Cu2 S2 Cu2 94.28(11) 7_665 36_654 ?
Cu2 S2 Cu2 148.3(4) 83_556 36_654 ?
Cu2 S2 Cu2 115.4(2) 51_655 36_654 ?
Cu1 S2 Cu2 22.7(3) . 28 ?
Cu1 S2 Cu2 74.1(2) 10_656 28 ?
Cu1 S2 Cu2 105.9(2) 57_554 28 ?
Cu1 S2 Cu2 157.3(3) 74_655 28 ?
Cu1 S2 Cu2 74.1(2) 77_545 28 ?
Cu1 S2 Cu2 105.9(2) 54_565 28 ?
Cu2 S2 Cu2 115.4(2) 7_665 28 ?
Cu2 S2 Cu2 94.28(11) 83_556 28 ?
Cu2 S2 Cu2 148.3(4) 51_655 28 ?
Cu2 S2 Cu2 94.28(11) 36_654 28 ?
Cu1 S2 Cu2 74.1(2) . 77_545 ?
Cu1 S2 Cu2 74.1(2) 10_656 77_545 ?
Cu1 S2 Cu2 105.9(2) 57_554 77_545 ?
Cu1 S2 Cu2 105.9(2) 74_655 77_545 ?
Cu1 S2 Cu2 22.7(3) 77_545 77_545 ?
Cu1 S2 Cu2 157.3(3) 54_565 77_545 ?
Cu2 S2 Cu2 148.3(4) 7_665 77_545 ?
Cu2 S2 Cu2 94.28(11) 83_556 77_545 ?
Cu2 S2 Cu2 115.4(2) 51_655 77_545 ?
Cu2 S2 Cu2 115.4(2) 36_654 77_545 ?
Cu2 S2 Cu2 54.6(5) 28 77_545 ?

_refine_diff_density_max         1.587
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.173

