# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_Ag4P2S7
_database_code_depnum_ccdc_archive 'CCDC 2425474'
loop_
_audit_author_name
_audit_author_address
'Chunlan Tang'
;University of Electronic Science and Technology of China
China
;
_audit_update_record             
;
2025-02-20 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;
_audit_creation_date             2025-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag4 P2 S7'
_chemical_formula_sum            'Ag4 P2 S7'
_chemical_formula_weight         717.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         AgPS
_chemical_oxdiff_usercomment     Hemisphere
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.7634(8)
_cell_length_b                   6.5280(4)
_cell_length_c                   16.1759(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.734(8)
_cell_angle_gamma                90
_cell_volume                     1088.44(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3150
_cell_measurement_temperature    295.52(10)
_cell_measurement_theta_max      26.5160
_cell_measurement_theta_min      3.6950
_shelx_estimated_absorpt_T_max   0.478
_shelx_estimated_absorpt_T_min   0.098
_exptl_absorpt_coefficient_mu    8.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4585
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.630
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.52(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  29.00   0.50    7.03    --   -4.76 -99.00  60.00  104
  2  ω     -6.00  20.00   0.50    7.03    --    5.70  37.00 -90.00   52
  3  ω    -69.00  -2.00   0.50    7.03    --    5.70 -19.00 -30.00  134
  4  ω    -23.00   3.00   0.50    7.03    --    5.70 -99.00 -90.00   52
  5  ω    -40.00   5.00   0.50    7.03    --    5.70 -19.00-180.00   90
  6  ω     37.00  72.00   0.50    7.03    --    5.70  37.00 -90.00   70
  7  ω    -63.00  18.00   0.50    7.03    --    5.70 -37.00  90.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0167487000
_diffrn_orient_matrix_UB_12      0.0561724000
_diffrn_orient_matrix_UB_13      0.0327676000
_diffrn_orient_matrix_UB_21      0.0297226000
_diffrn_orient_matrix_UB_22      0.0886697000
_diffrn_orient_matrix_UB_23      -0.0111924000
_diffrn_orient_matrix_UB_31      -0.0597419000
_diffrn_orient_matrix_UB_32      0.0282705000
_diffrn_orient_matrix_UB_33      -0.0299513000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                995
_reflns_number_total             1109
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0965P)²+4.5161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1652
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.96071(10) 0.28118(17) 0.44765(7) 0.0575(13) Uani 1 1 d . . . . .
Ag2 Ag 0.75493(11) 0.69965(14) 0.34138(7) 0.0572(13) Uani 1 1 d . . . . .
P1 P 0.6084(2) 0.1756(4) 0.35543(16) 0.0342(14) Uani 1 1 d . . . . .
S1 S 0.6744(2) -0.0603(4) 0.43900(16) 0.0398(14) Uani 1 1 d . . . . .
S2 S 0.500000 -0.0034(5) 0.250000 0.0362(14) Uani 1 2 d S T P . .
S3 S 0.4939(3) 0.3665(4) 0.39771(18) 0.0418(14) Uani 1 1 d . . . . .
S4 S 0.7565(2) 0.3164(4) 0.32202(17) 0.0387(14) Uani 1 1 d . . . . .


_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 Ag1 3.305(2) 5_766 ?
Ag1 S1 2.563(3) 3 ?
Ag1 S3 2.876(3) 3_545 ?
Ag1 S3 2.593(3) 7_656 ?
Ag1 S4 2.538(3) . ?
Ag2 S1 2.547(3) 1_565 ?
Ag2 S3 2.699(3) 3 ?
Ag2 S4 2.522(3) . ?
Ag2 S4 2.719(3) 4_655 ?
P1 S1 2.038(3) . ?
P1 S2 2.119(3) . ?
P1 S3 2.006(4) . ?
P1 S4 2.042(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
S1 Ag1 Ag1 65.02(7) 3 5_766 ?
S1 Ag1 S3 106.27(9) 3 7_656 ?
S1 Ag1 S3 100.28(9) 3 3_545 ?
S3 Ag1 Ag1 157.41(8) 3_545 5_766 ?
S3 Ag1 Ag1 82.98(7) 7_656 5_766 ?
S3 Ag1 S3 85.23(9) 7_656 3_545 ?
S4 Ag1 Ag1 111.53(8) . 5_766 ?
S4 Ag1 S1 120.26(9) . 3 ?
S4 Ag1 S3 133.25(9) . 7_656 ?
S4 Ag1 S3 90.54(9) . 3_545 ?
S1 Ag2 S3 90.22(9) 1_565 3 ?
S1 Ag2 S4 120.14(8) 1_565 4_655 ?
S3 Ag2 S4 89.25(9) 3 4_655 ?
S4 Ag2 S1 134.65(9) . 1_565 ?
S4 Ag2 S3 113.74(9) . 3 ?
S4 Ag2 S4 99.05(7) . 4_655 ?
S1 P1 S2 97.07(14) . . ?
S1 P1 S4 111.48(16) . . ?
S3 P1 S1 111.99(16) . . ?
S3 P1 S2 111.53(14) . . ?
S3 P1 S4 114.42(16) . . ?
S4 P1 S2 109.03(13) . . ?
Ag2 S1 Ag1 104.86(10) 1_545 3_445 ?
P1 S1 Ag1 101.21(12) . 3_445 ?
P1 S1 Ag2 99.76(12) . 1_545 ?
P1 S2 P1 113.1(2) 2_655 . ?
Ag1 S3 Ag1 94.77(9) 7_656 3_455 ?
Ag1 S3 Ag2 94.13(9) 7_656 3_445 ?
Ag2 S3 Ag1 106.92(9) 3_445 3_455 ?
P1 S3 Ag1 97.72(13) . 7_656 ?
P1 S3 Ag1 144.94(15) . 3_455 ?
P1 S3 Ag2 104.69(13) . 3_445 ?
Ag1 S4 Ag2 122.63(10) . 4_645 ?
Ag2 S4 Ag1 91.46(9) . . ?
Ag2 S4 Ag2 113.49(10) . 4_645 ?
P1 S4 Ag1 108.02(13) . . ?
P1 S4 Ag2 112.32(13) . . ?
P1 S4 Ag2 108.11(12) . 4_645 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.240
_oxdiff_exptl_absorpt_empirical_full_min 0.718
####################################################################### 
# 
# 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_Ag4P2S7_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2425475'
loop_
_audit_author_name
_audit_author_address
'Chunlan Tang'
;University of Electronic Science and Technology of China
China
;
_audit_update_record             
;
2025-02-20 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;
_audit_creation_date             2025-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag4 P2 S7'
_chemical_formula_sum            'Ag4 P2 S7'
_chemical_formula_weight         717.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         AgPS
_chemical_oxdiff_usercomment     -3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   6.3563(5)
_cell_length_b                   6.3563(5)
_cell_length_c                   23.3477(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     816.93(14)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    2225
_cell_measurement_temperature    295.8(4)
_cell_measurement_theta_max      26.2760
_cell_measurement_theta_min      2.6140
_shelx_estimated_absorpt_T_max   0.478
_shelx_estimated_absorpt_T_min   0.098
_exptl_absorpt_coefficient_mu    8.661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3563
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.339
_diffrn_reflns_theta_min         2.617
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.8(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  75.00   0.50   10.22    --    5.70  64.00  71.00  146
  2  ω    -10.00  26.00   0.50   10.22    --   -4.76 -99.00 150.00   72
  3  ω    -21.00  12.00   0.50   10.22    --   -4.76 -99.00 -90.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0733895000
_diffrn_orient_matrix_UB_12      -0.0074956000
_diffrn_orient_matrix_UB_13      0.0218073000
_diffrn_orient_matrix_UB_21      -0.0755208000
_diffrn_orient_matrix_UB_22      -0.1280741000
_diffrn_orient_matrix_UB_23      0.0005994000
_diffrn_orient_matrix_UB_31      0.0742003000
_diffrn_orient_matrix_UB_32      -0.0113116000
_diffrn_orient_matrix_UB_33      -0.0211513000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.578
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                1025
_reflns_number_total             1097
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.182
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.217
_refine_ls_abs_structure_details 
;
 Flack x determined using 344 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.14(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1097
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1223
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.0487(2) 0.7350(2) 0.53460(4) 0.0383(4) Uani 1 1 d . . . . .
Ag2 Ag 1.3140(2) 0.4521(2) 0.59906(5) 0.0448(4) Uani 1 1 d . . . . .
P1 P 0.6260(5) 0.1252(5) 0.59747(10) 0.0136(6) Uani 1 1 d . . . . .
S1 S 0.4113(6) 0.1732(6) 0.54084(11) 0.0195(6) Uani 1 1 d . . . . .
S2 S 0.3758(6) 0.000000 0.666667 0.0153(8) Uani 1 2 d S T P . .
S3 S 0.6983(6) -0.1294(6) 0.57003(11) 0.0241(7) Uani 1 1 d . . . . .
S4 S 0.9217(6) 0.4471(5) 0.62008(11) 0.0193(6) Uani 1 1 d . . . . .


_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 3.3731(18) . ?
Ag1 S1 2.583(3) 1_665 ?
Ag1 S3 2.653(3) 4_656 ?
Ag1 S3 2.882(3) 1_565 ?
Ag1 S4 2.551(3) . ?
Ag2 S1 2.543(3) 1_655 ?
Ag2 S3 2.646(4) 1_665 ?
Ag2 S4 2.526(3) . ?
Ag2 S4 2.812(3) 5_666 ?
P1 S1 2.030(4) . ?
P1 S2 2.123(3) . ?
P1 S3 1.996(4) . ?
P1 S4 2.038(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
S1 Ag1 Ag2 97.77(8) 1_665 . ?
S1 Ag1 S3 93.89(10) 1_665 1_565 ?
S1 Ag1 S3 104.97(10) 1_665 4_656 ?
S3 Ag1 Ag2 134.31(7) 1_565 . ?
S3 Ag1 Ag2 131.99(8) 4_656 . ?
S3 Ag1 S3 86.05(9) 4_656 1_565 ?
S4 Ag1 Ag2 48.05(8) . . ?
S4 Ag1 S1 121.41(9) . 1_665 ?
S4 Ag1 S3 88.59(10) . 1_565 ?
S4 Ag1 S3 133.56(11) . 4_656 ?
S1 Ag2 Ag1 119.59(7) 1_655 . ?
S1 Ag2 S3 98.04(10) 1_655 1_665 ?
S1 Ag2 S4 118.59(10) 1_655 5_666 ?
S3 Ag2 Ag1 78.81(8) 1_665 . ?
S3 Ag2 S4 88.08(9) 1_665 5_666 ?
S4 Ag2 Ag1 48.68(7) . . ?
S4 Ag2 Ag1 121.52(7) 5_666 . ?
S4 Ag2 S1 132.65(11) . 1_655 ?
S4 Ag2 S3 118.13(11) . 1_665 ?
S4 Ag2 S4 93.57(7) . 5_666 ?
S1 P1 S2 96.77(17) . . ?
S1 P1 S4 111.70(18) . . ?
S3 P1 S1 110.94(16) . . ?
S3 P1 S2 111.92(16) . . ?
S3 P1 S4 115.26(18) . . ?
S4 P1 S2 108.74(13) . . ?
Ag2 S1 Ag1 112.64(13) 1_455 1_445 ?
P1 S1 Ag1 100.32(14) . 1_445 ?
P1 S1 Ag2 99.95(13) . 1_455 ?
P1 S2 P1 111.6(2) 5_556 . ?
Ag1 S3 Ag1 86.96(9) 4_546 1_545 ?
Ag2 S3 Ag1 120.33(12) 1_445 4_546 ?
Ag2 S3 Ag1 103.64(11) 1_445 1_545 ?
P1 S3 Ag1 149.31(18) . 1_545 ?
P1 S3 Ag1 87.50(13) . 4_546 ?
P1 S3 Ag2 105.19(15) . 1_445 ?
Ag1 S4 Ag2 127.49(12) . 5_566 ?
Ag2 S4 Ag1 83.27(9) . . ?
Ag2 S4 Ag2 115.23(11) . 5_566 ?
P1 S4 Ag1 108.65(13) . . ?
P1 S4 Ag2 111.80(15) . . ?
P1 S4 Ag2 108.22(13) . 5_566 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.571
_oxdiff_exptl_absorpt_empirical_full_min 0.490
