# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Cs2Ag2As2S5
_database_code_depnum_ccdc_archive 'CCDC 1790932'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag2 As2 Cs2 S5'
_chemical_formula_weight         791.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.4900(15)
_cell_length_b                   9.3000(19)
_cell_length_c                   9.940(2)
_cell_angle_alpha                63.28(3)
_cell_angle_beta                 82.11(3)
_cell_angle_gamma                87.78(3)
_cell_volume                     612.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2374
_cell_measurement_theta_min      3.5227
_cell_measurement_theta_max      29.4362

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.293
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    15.212
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_reflns_number            4426
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.531
_diffrn_reflns_theta_max         29.514
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2866
_reflns_number_gt                2418
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0071P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0176(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2866
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0427
_refine_ls_wR_factor_gt          0.0407
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
Cs1 Cs 0.25011(5) 0.34857(4) 0.65850(4) 0.02825(10) Uani 1 1 d . . . . .
Cs2 Cs 0.73852(5) 0.05029(4) 0.56931(3) 0.02687(10) Uani 1 1 d . . . . .
Ag1 Ag 0.60309(6) 0.26293(6) 0.12029(5) 0.03472(13) Uani 1 1 d . . . . .
Ag2 Ag 0.20232(7) 0.92125(5) 0.05567(5) 0.03443(13) Uani 1 1 d . . . . .
As1 As 0.06005(7) 0.29134(6) 0.07250(5) 0.01893(13) Uani 1 1 d . . . . .
As2 As 0.30494(7) 0.51191(6) 0.18626(5) 0.01532(12) Uani 1 1 d . . . . .
S1 S 0.50711(18) 0.35361(16) 0.32025(14) 0.0240(3) Uani 1 1 d . . . . .
S2 S 0.32340(17) 0.18003(15) 0.04270(14) 0.0215(3) Uani 1 1 d . . . . .
S3 S 0.23031(19) 0.67027(15) 0.29510(14) 0.0231(3) Uani 1 1 d . . . . .
S4 S 0.87389(17) 0.07316(15) 0.18641(14) 0.0196(3) Uani 1 1 d . . . . .
S5 S 0.06069(17) 0.33329(15) 0.28320(14) 0.0217(3) 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
Cs1 S1 3.4705(18) 2_666 ?
Cs1 S3 3.524(2) . ?
Cs1 S2 3.5311(17) 1_556 ?
Cs1 S3 3.5654(16) 2_566 ?
Cs1 S4 3.6157(18) 2_656 ?
Cs1 S1 3.6195(18) . ?
Cs1 S5 3.8919(17) 2_566 ?
Cs1 As1 3.9655(13) 1_556 ?
Cs1 S3 3.9694(16) 2_666 ?
Cs1 Ag2 4.138(2) 1_546 ?
Cs1 Ag2 4.178(2) 2_566 ?
Cs1 As2 4.1973(14) . ?
Cs2 S1 3.4073(19) . ?
Cs2 S2 3.4401(19) 2_656 ?
Cs2 S3 3.4507(15) 2_666 ?
Cs2 S5 3.5529(18) 2_656 ?
Cs2 S5 3.566(2) 1_655 ?
Cs2 S4 3.7133(16) . ?
Cs2 S4 3.8486(17) 2_756 ?
Cs2 Ag1 3.857(2) 2_656 ?
Cs2 S1 3.869(2) 2_656 ?
Cs2 Ag2 3.9385(9) 2_666 ?
Cs2 As1 3.9972(18) 2_656 ?
Cs2 Cs2 4.1845(13) 2_756 ?
Ag1 S1 2.4993(15) . ?
Ag1 S2 2.5849(15) . ?
Ag1 S4 2.5897(15) . ?
Ag1 As2 2.8181(14) 2_665 ?
Ag1 Ag2 3.1493(10) 2_665 ?
Ag1 Cs2 3.857(2) 2_656 ?
Ag2 S3 2.5020(17) . ?
Ag2 S4 2.5260(14) 2_665 ?
Ag2 S2 2.5474(16) 1_565 ?
Ag2 Ag1 3.1493(11) 2_665 ?
Ag2 Cs2 3.9385(9) 2_666 ?
Ag2 Cs1 4.138(2) 1_564 ?
Ag2 Cs1 4.178(2) 2_566 ?
As1 S2 2.2376(15) . ?
As1 S4 2.2502(17) 1_455 ?
As1 S5 2.2970(14) . ?
As1 Cs1 3.9655(13) 1_554 ?
As1 Cs2 3.9972(18) 2_656 ?
As2 S1 2.2027(15) . ?
As2 S3 2.2034(14) . ?
As2 S5 2.3123(17) . ?
As2 Ag1 2.8181(14) 2_665 ?
As2 Cs1 4.3266(12) 2_666 ?
S1 Cs1 3.4705(18) 2_666 ?
S1 Cs2 3.869(2) 2_656 ?
S2 Ag2 2.5473(15) 1_545 ?
S2 Cs2 3.4400(18) 2_656 ?
S2 Cs1 3.5310(17) 1_554 ?
S3 Cs2 3.4507(15) 2_666 ?
S3 Cs1 3.5653(16) 2_566 ?
S3 Cs1 3.9694(16) 2_666 ?
S4 As1 2.2501(17) 1_655 ?
S4 Ag2 2.5261(14) 2_665 ?
S4 Cs1 3.6158(18) 2_656 ?
S4 Cs2 3.8485(17) 2_756 ?
S5 Cs2 3.5530(18) 2_656 ?
S5 Cs2 3.566(2) 1_455 ?
S5 Cs1 3.8919(17) 2_566 ?

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 Cs1 S3 79.02(4) 2_666 . ?
S1 Cs1 S2 75.89(4) 2_666 1_556 ?
S3 Cs1 S2 153.76(3) . 1_556 ?
S1 Cs1 S3 123.12(4) 2_666 2_566 ?
S3 Cs1 S3 87.23(5) . 2_566 ?
S2 Cs1 S3 100.07(5) 1_556 2_566 ?
S1 Cs1 S4 148.48(3) 2_666 2_656 ?
S3 Cs1 S4 131.11(4) . 2_656 ?
S2 Cs1 S4 74.99(4) 1_556 2_656 ?
S3 Cs1 S4 74.07(4) 2_566 2_656 ?
S1 Cs1 S1 98.41(4) 2_666 . ?
S3 Cs1 S1 58.11(4) . . ?
S2 Cs1 S1 133.31(3) 1_556 . ?
S3 Cs1 S1 119.98(4) 2_566 . ?
S4 Cs1 S1 92.85(5) 2_656 . ?
S1 Cs1 S5 67.71(3) 2_666 2_566 ?
S3 Cs1 S5 73.33(4) . 2_566 ?
S2 Cs1 S5 90.01(4) 1_556 2_566 ?
S3 Cs1 S5 55.48(4) 2_566 2_566 ?
S4 Cs1 S5 123.85(4) 2_656 2_566 ?
S1 Cs1 S5 131.36(4) . 2_566 ?
S1 Cs1 As1 78.79(4) 2_666 1_556 ?
S3 Cs1 As1 132.20(3) . 1_556 ?
S2 Cs1 As1 34.11(3) 1_556 1_556 ?
S3 Cs1 As1 70.84(4) 2_566 1_556 ?
S4 Cs1 As1 83.85(4) 2_656 1_556 ?
S1 Cs1 As1 167.41(2) . 1_556 ?
S5 Cs1 As1 59.14(4) 2_566 1_556 ?
S1 Cs1 S3 55.11(3) 2_666 2_666 ?
S3 Cs1 S3 103.86(5) . 2_666 ?
S2 Cs1 S3 67.42(4) 1_556 2_666 ?
S3 Cs1 S3 167.49(4) 2_566 2_666 ?
S4 Cs1 S3 101.95(4) 2_656 2_666 ?
S1 Cs1 S3 71.64(4) . 2_666 ?
S5 Cs1 S3 121.70(3) 2_566 2_666 ?
As1 Cs1 S3 97.10(4) 1_556 2_666 ?
S1 Cs1 Ag2 113.08(3) 2_666 1_546 ?
S3 Cs1 Ag2 167.86(3) . 1_546 ?
S2 Cs1 Ag2 37.77(3) 1_556 1_546 ?
S3 Cs1 Ag2 85.12(5) 2_566 1_546 ?
S4 Cs1 Ag2 37.26(3) 2_656 1_546 ?
S1 Cs1 Ag2 118.50(3) . 1_546 ?
S5 Cs1 Ag2 109.57(4) 2_566 1_546 ?
As1 Cs1 Ag2 53.21(3) 1_556 1_546 ?
S3 Cs1 Ag2 84.83(4) 2_666 1_546 ?
S1 Cs1 Ag2 129.08(3) 2_666 2_566 ?
S3 Cs1 Ag2 123.50(4) . 2_566 ?
S2 Cs1 Ag2 69.35(4) 1_556 2_566 ?
S3 Cs1 Ag2 36.63(3) 2_566 2_566 ?
S4 Cs1 Ag2 47.81(3) 2_656 2_566 ?
S1 Cs1 Ag2 132.51(3) . 2_566 ?
S5 Cs1 Ag2 76.13(3) 2_566 2_566 ?
As1 Cs1 Ag2 51.71(3) 1_556 2_566 ?
S3 Cs1 Ag2 132.64(3) 2_666 2_566 ?
Ag2 Cs1 Ag2 48.52(3) 1_546 2_566 ?
S1 Cs1 As2 100.87(4) 2_666 . ?
S3 Cs1 As2 31.66(3) . . ?
S2 Cs1 As2 164.71(2) 1_556 . ?
S3 Cs1 As2 94.19(4) 2_566 . ?
S4 Cs1 As2 104.02(4) 2_656 . ?
S1 Cs1 As2 31.65(2) . . ?
S5 Cs1 As2 102.69(4) 2_566 . ?
As1 Cs1 As2 160.805(16) 1_556 . ?
S3 Cs1 As2 98.30(4) 2_666 . ?
Ag2 Cs1 As2 139.79(2) 1_546 . ?
Ag2 Cs1 As2 121.64(3) 2_566 . ?
S1 Cs2 S2 134.24(4) . 2_656 ?
S1 Cs2 S3 80.91(4) . 2_666 ?
S2 Cs2 S3 76.84(4) 2_656 2_666 ?
S1 Cs2 S5 154.48(3) . 2_656 ?
S2 Cs2 S5 62.51(4) 2_656 2_656 ?
S3 Cs2 S5 124.52(3) 2_666 2_656 ?
S1 Cs2 S5 72.32(4) . 1_655 ?
S2 Cs2 S5 138.67(4) 2_656 1_655 ?
S3 Cs2 S5 78.45(4) 2_666 1_655 ?
S5 Cs2 S5 108.00(4) 2_656 1_655 ?
S1 Cs2 S4 72.24(4) . . ?
S2 Cs2 S4 148.39(3) 2_656 . ?
S3 Cs2 S4 131.49(4) 2_666 . ?
S5 Cs2 S4 86.86(4) 2_656 . ?
S5 Cs2 S4 55.39(4) 1_655 . ?
S1 Cs2 S4 147.78(4) . 2_756 ?
S2 Cs2 S4 56.49(4) 2_656 2_756 ?
S3 Cs2 S4 72.45(4) 2_666 2_756 ?
S5 Cs2 S4 54.26(4) 2_656 2_756 ?
S5 Cs2 S4 84.65(4) 1_655 2_756 ?
S4 Cs2 S4 112.83(3) . 2_756 ?
S1 Cs2 Ag1 108.70(4) . 2_656 ?
S2 Cs2 Ag1 40.99(3) 2_656 2_656 ?
S3 Cs2 Ag1 102.27(3) 2_666 2_656 ?
S5 Cs2 Ag1 70.81(4) 2_656 2_656 ?
S5 Cs2 Ag1 178.81(2) 1_655 2_656 ?
S4 Cs2 Ag1 124.17(3) . 2_656 ?
S4 Cs2 Ag1 94.64(4) 2_756 2_656 ?
S1 Cs2 S1 108.28(4) . 2_656 ?
S2 Cs2 S1 69.15(4) 2_656 2_656 ?
S3 Cs2 S1 140.01(4) 2_666 2_656 ?
S5 Cs2 S1 54.94(3) 2_656 2_656 ?
S5 Cs2 S1 141.53(4) 1_655 2_656 ?
S4 Cs2 S1 87.44(4) . 2_656 ?
S4 Cs2 S1 103.78(4) 2_756 2_656 ?
Ag1 Cs2 S1 37.74(3) 2_656 2_656 ?
S1 Cs2 Ag2 115.72(3) . 2_666 ?
S2 Cs2 Ag2 39.67(3) 2_656 2_666 ?
S3 Cs2 Ag2 38.88(3) 2_666 2_666 ?
S5 Cs2 Ag2 89.20(4) 2_656 2_666 ?
S5 Cs2 Ag2 104.98(3) 1_655 2_666 ?
S4 Cs2 Ag2 157.15(3) . 2_666 ?
S4 Cs2 Ag2 48.51(3) 2_756 2_666 ?
Ag1 Cs2 Ag2 75.19(3) 2_656 2_666 ?
S1 Cs2 Ag2 108.52(4) 2_656 2_666 ?
S1 Cs2 As1 167.98(3) . 2_656 ?
S2 Cs2 As1 33.98(3) 2_656 2_656 ?
S3 Cs2 As1 91.47(3) 2_666 2_656 ?
S5 Cs2 As1 34.80(3) 2_656 2_656 ?
S5 Cs2 As1 115.44(4) 1_655 2_656 ?
S4 Cs2 As1 119.57(3) . 2_656 ?
S4 Cs2 As1 33.26(3) 2_756 2_656 ?
Ag1 Cs2 As1 63.66(3) 2_656 2_656 ?
S1 Cs2 As1 71.84(3) 2_656 2_656 ?
Ag2 Cs2 As1 54.47(2) 2_666 2_656 ?
S1 Cs2 Cs2 120.50(4) . 2_756 ?
S2 Cs2 Cs2 104.36(4) 2_656 2_756 ?
S3 Cs2 Cs2 108.09(4) 2_666 2_756 ?
S5 Cs2 Cs2 54.14(4) 2_656 2_756 ?
S5 Cs2 Cs2 53.86(3) 1_655 2_756 ?
S4 Cs2 Cs2 57.96(3) . 2_756 ?
S4 Cs2 Cs2 54.87(3) 2_756 2_756 ?
Ag1 Cs2 Cs2 124.95(3) 2_656 2_756 ?
S1 Cs2 Cs2 100.33(4) 2_656 2_756 ?
Ag2 Cs2 Cs2 102.03(3) 2_666 2_756 ?
As1 Cs2 Cs2 70.66(3) 2_656 2_756 ?
S1 Ag1 S2 109.92(5) . . ?
S1 Ag1 S4 111.43(5) . . ?
S2 Ag1 S4 119.85(5) . . ?
S1 Ag1 As2 120.90(4) . 2_665 ?
S2 Ag1 As2 88.15(5) . 2_665 ?
S4 Ag1 As2 105.36(5) . 2_665 ?
S1 Ag1 Ag2 162.27(3) . 2_665 ?
S2 Ag1 Ag2 81.09(4) . 2_665 ?
S4 Ag1 Ag2 51.10(3) . 2_665 ?
As2 Ag1 Ag2 71.99(3) 2_665 2_665 ?
S1 Ag1 Cs2 71.39(4) . 2_656 ?
S2 Ag1 Cs2 60.81(4) . 2_656 ?
S4 Ag1 Cs2 94.34(4) . 2_656 ?
As2 Ag1 Cs2 148.72(3) 2_665 2_656 ?
Ag2 Ag1 Cs2 104.22(3) 2_665 2_656 ?
S1 Ag1 Cs2 53.40(3) . . ?
S2 Ag1 Cs2 124.19(4) . . ?
S4 Ag1 Cs2 60.19(4) . . ?
As2 Ag1 Cs2 147.65(2) 2_665 . ?
Ag2 Ag1 Cs2 109.01(3) 2_665 . ?
Cs2 Ag1 Cs2 63.56(3) 2_656 . ?
S3 Ag2 S4 124.62(5) . 2_665 ?
S3 Ag2 S2 115.99(5) . 1_565 ?
S4 Ag2 S2 118.09(5) 2_665 1_565 ?
S3 Ag2 Ag1 86.92(4) . 2_665 ?
S4 Ag2 Ag1 52.92(4) 2_665 2_665 ?
S2 Ag2 Ag1 124.43(4) 1_565 2_665 ?
S3 Ag2 Cs2 59.97(4) . 2_666 ?
S4 Ag2 Cs2 171.98(3) 2_665 2_666 ?
S2 Ag2 Cs2 59.56(4) 1_565 2_666 ?
Ag1 Ag2 Cs2 135.07(2) 2_665 2_666 ?
S3 Ag2 Cs1 170.08(4) . 1_564 ?
S4 Ag2 Cs1 60.08(4) 2_665 1_564 ?
S2 Ag2 Cs1 58.10(4) 1_565 1_564 ?
Ag1 Ag2 Cs1 90.62(3) 2_665 1_564 ?
Cs2 Ag2 Cs1 116.61(2) 2_666 1_564 ?
S3 Ag2 Cs1 58.24(5) . 2_566 ?
S4 Ag2 Cs1 97.11(4) 2_665 2_566 ?
S2 Ag2 Cs1 125.95(4) 1_565 2_566 ?
Ag1 Ag2 Cs1 109.35(3) 2_665 2_566 ?
Cs2 Ag2 Cs1 79.78(3) 2_666 2_566 ?
Cs1 Ag2 Cs1 131.48(3) 1_564 2_566 ?
S2 As1 S4 101.20(6) . 1_455 ?
S2 As1 S5 106.33(6) . . ?
S4 As1 S5 96.23(6) 1_455 . ?
S2 As1 Cs1 62.25(4) . 1_554 ?
S4 As1 Cs1 108.50(5) 1_455 1_554 ?
S5 As1 Cs1 154.14(4) . 1_554 ?
S2 As1 Cs2 59.23(4) . 2_656 ?
S4 As1 Cs2 69.74(4) 1_455 2_656 ?
S5 As1 Cs2 61.97(4) . 2_656 ?
Cs1 As1 Cs2 119.33(3) 1_554 2_656 ?
S1 As2 S3 103.91(5) . . ?
S1 As2 S5 99.05(6) . . ?
S3 As2 S5 100.92(6) . . ?
S1 As2 Ag1 121.58(5) . 2_665 ?
S3 As2 Ag1 101.77(4) . 2_665 ?
S5 As2 Ag1 125.98(5) . 2_665 ?
S1 As2 Cs1 59.56(4) . . ?
S3 As2 Cs1 57.06(4) . . ?
S5 As2 Cs1 74.86(5) . . ?
Ag1 As2 Cs1 155.05(2) 2_665 . ?
S1 As2 Cs1 52.79(4) . 2_666 ?
S3 As2 Cs1 65.79(4) . 2_666 ?
S5 As2 Cs1 139.51(4) . 2_666 ?
Ag1 As2 Cs1 94.50(4) 2_665 2_666 ?
Cs1 As2 Cs1 65.84(3) . 2_666 ?
As2 S1 Ag1 91.26(5) . . ?
As2 S1 Cs2 167.03(7) . . ?
Ag1 S1 Cs2 90.52(4) . . ?
As2 S1 Cs1 96.85(5) . 2_666 ?
Ag1 S1 Cs1 120.95(6) . 2_666 ?
Cs2 S1 Cs1 93.23(4) . 2_666 ?
As2 S1 Cs1 88.80(5) . . ?
Ag1 S1 Cs1 157.24(6) . . ?
Cs2 S1 Cs1 84.62(4) . . ?
Cs1 S1 Cs1 81.59(4) 2_666 . ?
As2 S1 Cs2 96.78(5) . 2_656 ?
Ag1 S1 Cs2 70.87(5) . 2_656 ?
Cs2 S1 Cs2 71.72(4) . 2_656 ?
Cs1 S1 Cs2 161.68(4) 2_666 2_656 ?
Cs1 S1 Cs2 86.52(5) . 2_656 ?
As1 S2 Ag2 98.57(6) . 1_545 ?
As1 S2 Ag1 118.30(6) . . ?
Ag2 S2 Ag1 135.88(6) 1_545 . ?
As1 S2 Cs2 86.79(5) . 2_656 ?
Ag2 S2 Cs2 80.77(5) 1_545 2_656 ?
Ag1 S2 Cs2 78.20(5) . 2_656 ?
As1 S2 Cs1 83.64(5) . 1_554 ?
Ag2 S2 Cs1 84.14(5) 1_545 1_554 ?
Ag1 S2 Cs1 121.09(6) . 1_554 ?
Cs2 S2 Cs1 160.71(5) 2_656 1_554 ?
As2 S3 Ag2 96.55(5) . . ?
As2 S3 Cs2 161.25(6) . 2_666 ?
Ag2 S3 Cs2 81.15(4) . 2_666 ?
As2 S3 Cs1 91.28(4) . . ?
Ag2 S3 Cs1 172.16(5) . . ?
Cs2 S3 Cs1 91.57(4) 2_666 . ?
As2 S3 Cs1 102.51(6) . 2_566 ?
Ag2 S3 Cs1 85.13(5) . 2_566 ?
Cs2 S3 Cs1 95.86(4) 2_666 2_566 ?
Cs1 S3 Cs1 92.77(5) . 2_566 ?
As2 S3 Cs1 83.79(5) . 2_666 ?
Ag2 S3 Cs1 105.07(6) . 2_666 ?
Cs2 S3 Cs1 78.92(4) 2_666 2_666 ?
Cs1 S3 Cs1 76.14(5) . 2_666 ?
Cs1 S3 Cs1 167.49(4) 2_566 2_666 ?
As1 S4 Ag2 96.07(6) 1_655 2_665 ?
As1 S4 Ag1 88.78(5) 1_655 . ?
Ag2 S4 Ag1 75.98(4) 2_665 . ?
As1 S4 Cs1 156.14(5) 1_655 2_656 ?
Ag2 S4 Cs1 82.66(5) 2_665 2_656 ?
Ag1 S4 Cs1 113.74(5) . 2_656 ?
As1 S4 Cs2 102.30(5) 1_655 . ?
Ag2 S4 Cs2 151.36(5) 2_665 . ?
Ag1 S4 Cs2 82.58(5) . . ?
Cs1 S4 Cs2 88.95(4) 2_656 . ?
As1 S4 Cs2 77.00(5) 1_655 2_756 ?
Ag2 S4 Cs2 139.37(5) 2_665 2_756 ?
Ag1 S4 Cs2 142.37(5) . 2_756 ?
Cs1 S4 Cs2 88.45(4) 2_656 2_756 ?
Cs2 S4 Cs2 67.17(3) . 2_756 ?
As1 S5 As2 96.35(6) . . ?
As1 S5 Cs2 83.24(5) . 2_656 ?
As2 S5 Cs2 103.61(5) . 2_656 ?
As1 S5 Cs2 105.65(5) . 1_455 ?
As2 S5 Cs2 156.66(5) . 1_455 ?
Cs2 S5 Cs2 72.00(4) 2_656 1_455 ?
As1 S5 Cs1 120.53(5) . 2_566 ?
As2 S5 Cs1 91.51(4) . 2_566 ?
Cs2 S5 Cs1 150.54(4) 2_656 2_566 ?
Cs2 S5 Cs1 84.06(4) 1_455 2_566 ?

_refine_diff_density_max         0.933
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.199



####################################################################### 
# 
# 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_Cs3AgAs4S8
_database_code_depnum_ccdc_archive 'CCDC 1790933'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2020-03-12 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag As4 Cs3 S8'
_chemical_formula_weight         1062.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   27.760(6)
_cell_length_b                   6.9800(14)
_cell_length_c                   19.680(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.85(3)
_cell_angle_gamma                90
_cell_volume                     3586.7(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2358
_cell_measurement_theta_min      3.0111
_cell_measurement_theta_max      29.3756

_exptl_crystal_description       PLATE
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.936
_exptl_crystal_F_000             3776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    15.354
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.27758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_reflns_number            6579
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.021
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        24.993
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3156
_reflns_number_gt                2298
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00021(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3156
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0858
_refine_ls_wR_factor_ref         0.3058
_refine_ls_wR_factor_gt          0.2279
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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
Cs1 Cs 0.12661(6) 0.2006(2) 0.40999(8) 0.0434(6) Uani 1 1 d . . . . .
Cs2 Cs 0.28049(5) 0.25693(17) 0.34231(8) 0.0333(5) Uani 1 1 d . . . . .
Cs3 Cs 0.50166(5) 0.2259(2) 0.06209(8) 0.0354(5) Uani 1 1 d . . . . .
Ag1 Ag 0.0000 0.4452(4) 0.2500 0.0515(8) Uani 1 2 d S T P . .
Ag2 Ag 0.0000 0.9710(4) 0.2500 0.0434(7) Uani 1 2 d S T P . .
As1 As 0.15173(8) 0.2689(3) 0.03389(11) 0.0231(6) Uani 1 1 d . . . . .
As2 As 0.10233(8) 0.2152(3) 0.16889(11) 0.0243(6) Uani 1 1 d . . . . .
As3 As 0.39702(8) 0.2194(3) 0.25951(11) 0.0272(6) Uani 1 1 d . . . . .
As4 As 0.28729(8) 0.2216(3) 0.09930(11) 0.0242(6) Uani 1 1 d . . . . .
S1 S 0.0197(2) 0.2010(8) 0.1581(3) 0.0343(13) Uani 1 1 d . . . . .
S2 S 0.14601(17) 0.0066(7) 0.2592(2) 0.0285(11) Uani 1 1 d . . . . .
S3 S 0.21878(19) 0.2666(7) 0.1399(3) 0.0249(11) Uani 1 1 d . . . . .
S4 S 0.26137(19) 0.0102(7) 0.5222(3) 0.0308(11) Uani 1 1 d . . . . .
S5 S 0.10324(18) 0.0389(7) 0.0714(3) 0.0291(11) Uani 1 1 d . . . . .
S6 S 0.32847(17) 0.0359(7) 0.2058(3) 0.0284(11) Uani 1 1 d . . . . .
S7 S 0.11004(17) 0.5224(7) 0.0442(3) 0.0289(11) Uani 1 1 d . . . . .
S8 S 0.4329(2) 0.2145(8) 0.1757(3) 0.0342(13) 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
Cs1 S7 3.428(5) 6_566 ?
Cs1 S2 3.467(5) . ?
Cs1 S4 3.565(5) 7_556 ?
Cs1 S6 3.763(5) 4 ?
Cs1 S1 3.819(5) 2 ?
Cs1 S5 3.834(5) 6_556 ?
Cs1 S4 3.876(6) . ?
Cs1 S8 3.898(6) 4_545 ?
Cs1 As1 4.002(3) 6_556 ?
Cs1 S8 4.068(6) 4 ?
Cs1 As4 4.150(2) 4_545 ?
Cs1 Ag2 4.162(2) 1_545 ?
Cs2 S3 3.440(5) 4_545 ?
Cs2 S6 3.448(5) 4 ?
Cs2 S7 3.507(5) 4_545 ?
Cs2 S3 3.574(5) 4 ?
Cs2 S4 3.635(5) 7_556 ?
Cs2 S5 3.668(5) 4 ?
Cs2 S6 3.715(5) . ?
Cs2 S2 3.736(5) 4 ?
Cs2 S3 3.764(6) . ?
Cs2 S2 3.940(5) . ?
Cs2 As3 4.095(3) . ?
Cs2 As4 4.105(2) 4 ?
Cs3 S8 3.397(5) . ?
Cs3 S7 3.452(5) 3_545 ?
Cs3 S5 3.522(5) 3 ?
Cs3 S7 3.548(5) 7 ?
Cs3 S5 3.589(5) 7 ?
Cs3 As3 3.679(3) 2_655 ?
Cs3 S1 3.765(6) 3 ?
Cs3 Cs3 3.972(3) 5_655 ?
Cs3 As1 4.030(3) 7 ?
Cs3 S1 4.075(6) 3_545 ?
Cs3 Ag2 4.0887(18) 3_545 ?
Cs3 Ag1 4.199(2) 3_545 ?
Ag1 S1 2.672(6) . ?
Ag1 S1 2.672(6) 2 ?
Ag1 S8 2.700(6) 4 ?
Ag1 S8 2.700(6) 3_455 ?
Ag1 Ag2 3.310(4) 1_545 ?
Ag1 Cs3 4.199(2) 4 ?
Ag1 Cs3 4.199(2) 3_455 ?
Ag1 Cs1 4.203(2) 2 ?
Ag2 S1 2.611(6) 2_565 ?
Ag2 S1 2.611(6) 1_565 ?
Ag2 S8 2.638(6) 3_455 ?
Ag2 S8 2.638(6) 4 ?
Ag2 Ag1 3.310(4) 1_565 ?
Ag2 Cs3 4.0888(18) 3_455 ?
Ag2 Cs3 4.0888(18) 4 ?
Ag2 Cs1 4.162(2) 1_565 ?
Ag2 Cs1 4.162(2) 2_565 ?
As1 S7 2.161(5) . ?
As1 S3 2.276(6) . ?
As1 S5 2.368(5) . ?
As1 Cs1 4.002(3) 6 ?
As1 Cs3 4.030(3) 7 ?
As1 Cs2 4.239(2) 4 ?
As1 Cs1 4.358(2) 6_565 ?
As2 S1 2.234(5) . ?
As2 S5 2.287(5) . ?
As2 S2 2.299(5) . ?
As3 S8 2.199(5) . ?
As3 S6 2.239(5) . ?
As3 S2 2.298(5) 4 ?
As3 Cs3 3.679(3) 2_655 ?
As4 S4 2.167(5) 6 ?
As4 S3 2.321(5) . ?
As4 S6 2.399(5) . ?
As4 Cs2 4.105(2) 4_545 ?
As4 Cs1 4.150(2) 4 ?
S1 Ag2 2.611(6) 1_545 ?
S1 Cs3 3.765(6) 3_445 ?
S1 Cs1 3.819(5) 2 ?
S1 Cs3 4.075(6) 3_455 ?
S2 As3 2.298(5) 4_545 ?
S2 Cs2 3.736(5) 4_545 ?
S3 Cs2 3.440(5) 4 ?
S3 Cs2 3.574(5) 4_545 ?
S4 As4 2.167(5) 6_556 ?
S4 Cs1 3.565(5) 7_556 ?
S4 Cs2 3.635(5) 7_556 ?
S5 Cs3 3.522(5) 3_445 ?
S5 Cs3 3.589(5) 7 ?
S5 Cs2 3.668(5) 4_545 ?
S5 Cs1 3.834(5) 6 ?
S6 Cs2 3.448(5) 4_545 ?
S6 Cs1 3.763(5) 4_545 ?
S7 Cs1 3.428(5) 6_565 ?
S7 Cs3 3.452(5) 3_455 ?
S7 Cs2 3.507(5) 4 ?
S7 Cs3 3.548(5) 7 ?
S8 Ag2 2.638(6) 3_545 ?
S8 Ag1 2.700(6) 3_545 ?
S8 Cs1 3.898(6) 4 ?
S8 Cs1 4.068(6) 4_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S7 Cs1 S2 168.65(12) 6_566 . ?
S7 Cs1 S4 73.75(11) 6_566 7_556 ?
S2 Cs1 S4 99.93(11) . 7_556 ?
S7 Cs1 S6 105.93(11) 6_566 4 ?
S2 Cs1 S6 62.92(11) . 4 ?
S4 Cs1 S6 56.51(11) 7_556 4 ?
S7 Cs1 S1 82.25(12) 6_566 2 ?
S2 Cs1 S1 98.95(12) . 2 ?
S4 Cs1 S1 145.00(12) 7_556 2 ?
S6 Cs1 S1 108.57(12) 4 2 ?
S7 Cs1 S5 60.20(11) 6_566 6_556 ?
S2 Cs1 S5 131.15(12) . 6_556 ?
S4 Cs1 S5 107.95(11) 7_556 6_556 ?
S6 Cs1 S5 163.14(11) 4 6_556 ?
S1 Cs1 S5 80.35(12) 2 6_556 ?
S7 Cs1 S4 96.36(12) 6_566 . ?
S2 Cs1 S4 87.32(11) . . ?
S4 Cs1 S4 55.28(14) 7_556 . ?
S6 Cs1 S4 95.97(10) 4 . ?
S1 Cs1 S4 154.90(12) 2 . ?
S5 Cs1 S4 77.34(10) 6_556 . ?
S7 Cs1 S8 132.54(11) 6_566 4_545 ?
S2 Cs1 S8 57.04(11) . 4_545 ?
S4 Cs1 S8 147.43(12) 7_556 4_545 ?
S6 Cs1 S8 117.29(11) 4 4_545 ?
S1 Cs1 S8 66.72(12) 2 4_545 ?
S5 Cs1 S8 79.20(11) 6_556 4_545 ?
S4 Cs1 S8 97.66(12) . 4_545 ?
S7 Cs1 As1 91.93(9) 6_566 6_556 ?
S2 Cs1 As1 98.98(9) . 6_556 ?
S4 Cs1 As1 106.63(10) 7_556 6_556 ?
S6 Cs1 As1 148.58(9) 4 6_556 ?
S1 Cs1 As1 99.15(9) 2 6_556 ?
S5 Cs1 As1 35.09(8) 6_556 6_556 ?
S4 Cs1 As1 55.77(8) . 6_556 ?
S8 Cs1 As1 60.75(10) 4_545 6_556 ?
S7 Cs1 S8 71.33(12) 6_566 4 ?
S2 Cs1 S8 98.57(12) . 4 ?
S4 Cs1 S8 80.56(12) 7_556 4 ?
S6 Cs1 S8 51.10(10) 4 4 ?
S1 Cs1 S8 67.66(11) 2 4 ?
S5 Cs1 S8 124.65(11) 6_556 4 ?
S4 Cs1 S8 135.74(11) . 4 ?
S8 Cs1 S8 122.36(16) 4_545 4 ?
As1 Cs1 S8 159.51(8) 6_556 4 ?
S7 Cs1 As4 135.92(10) 6_566 4_545 ?
S2 Cs1 As4 52.29(9) . 4_545 ?
S4 Cs1 As4 91.75(9) 7_556 4_545 ?
S6 Cs1 As4 99.22(8) 4 4_545 ?
S1 Cs1 As4 123.01(9) 2 4_545 ?
S5 Cs1 As4 86.97(8) 6_556 4_545 ?
S4 Cs1 As4 44.76(8) . 4_545 ?
S8 Cs1 As4 56.34(8) 4_545 4_545 ?
As1 Cs1 As4 51.93(4) 6_556 4_545 ?
S8 Cs1 As4 148.34(8) 4 4_545 ?
S7 Cs1 Ag2 120.02(9) 6_566 1_545 ?
S2 Cs1 Ag2 62.52(8) . 1_545 ?
S4 Cs1 Ag2 155.04(9) 7_556 1_545 ?
S6 Cs1 Ag2 98.61(8) 4 1_545 ?
S1 Cs1 Ag2 37.88(9) 2 1_545 ?
S5 Cs1 Ag2 97.00(8) 6_556 1_545 ?
S4 Cs1 Ag2 134.63(9) . 1_545 ?
S8 Cs1 Ag2 38.03(9) 4_545 1_545 ?
As1 Cs1 Ag2 94.20(6) 6_556 1_545 ?
S8 Cs1 Ag2 84.61(10) 4 1_545 ?
As4 Cs1 Ag2 90.43(5) 4_545 1_545 ?
S3 Cs2 S6 124.34(12) 4_545 4 ?
S3 Cs2 S7 59.78(12) 4_545 4_545 ?
S6 Cs2 S7 158.15(12) 4 4_545 ?
S3 Cs2 S3 168.76(17) 4_545 4 ?
S6 Cs2 S3 55.95(12) 4 4 ?
S7 Cs2 S3 115.31(12) 4_545 4 ?
S3 Cs2 S4 111.27(12) 4_545 7_556 ?
S6 Cs2 S4 58.66(12) 4 7_556 ?
S7 Cs2 S4 99.51(12) 4_545 7_556 ?
S3 Cs2 S4 58.37(11) 4 7_556 ?
S3 Cs2 S5 120.86(12) 4_545 4 ?
S6 Cs2 S5 112.09(12) 4 4 ?
S7 Cs2 S5 61.28(12) 4_545 4 ?
S3 Cs2 S5 56.34(11) 4 4 ?
S4 Cs2 S5 82.56(11) 7_556 4 ?
S3 Cs2 S6 70.68(11) 4_545 . ?
S6 Cs2 S6 122.16(7) 4 . ?
S7 Cs2 S6 79.68(11) 4_545 . ?
S3 Cs2 S6 119.51(11) 4 . ?
S4 Cs2 S6 177.21(11) 7_556 . ?
S5 Cs2 S6 94.74(11) 4 . ?
S3 Cs2 S2 122.21(11) 4_545 4 ?
S6 Cs2 S2 100.21(12) 4 4 ?
S7 Cs2 S2 92.63(11) 4_545 4 ?
S3 Cs2 S2 66.55(11) 4 4 ?
S4 Cs2 S2 123.53(11) 7_556 4 ?
S5 Cs2 S2 56.14(10) 4 4 ?
S6 Cs2 S2 53.99(10) . 4 ?
S3 Cs2 S3 96.33(12) 4_545 . ?
S6 Cs2 S3 69.98(11) 4 . ?
S7 Cs2 S3 131.84(11) 4_545 . ?
S3 Cs2 S3 94.08(12) 4 . ?
S4 Cs2 S3 128.64(11) 7_556 . ?
S5 Cs2 S3 119.55(11) 4 . ?
S6 Cs2 S3 52.29(10) . . ?
S2 Cs2 S3 63.95(10) 4 . ?
S3 Cs2 S2 64.71(11) 4_545 . ?
S6 Cs2 S2 61.14(11) 4 . ?
S7 Cs2 S2 123.47(11) 4_545 . ?
S3 Cs2 S2 117.08(11) 4 . ?
S4 Cs2 S2 90.52(11) 7_556 . ?
S5 Cs2 S2 172.37(11) 4 . ?
S6 Cs2 S2 92.14(11) . . ?
S2 Cs2 S2 126.69(7) 4 . ?
S3 Cs2 S2 62.74(10) . . ?
S3 Cs2 As3 89.92(9) 4_545 . ?
S6 Cs2 As3 131.65(9) 4 . ?
S7 Cs2 As3 65.97(8) 4_545 . ?
S3 Cs2 As3 97.11(9) 4 . ?
S4 Cs2 As3 144.41(9) 7_556 . ?
S5 Cs2 As3 61.89(8) 4 . ?
S6 Cs2 As3 32.86(8) . . ?
S2 Cs2 As3 33.74(8) 4 . ?
S3 Cs2 As3 73.58(8) . . ?
S2 Cs2 As3 124.86(8) . . ?
S3 Cs2 As4 138.17(9) 4_545 4 ?
S6 Cs2 As4 35.71(8) 4 4 ?
S7 Cs2 As4 124.82(9) 4_545 4 ?
S3 Cs2 As4 34.31(8) 4 4 ?
S4 Cs2 As4 31.79(8) 7_556 4 ?
S5 Cs2 As4 82.03(8) 4 4 ?
S6 Cs2 As4 147.31(9) . 4 ?
S2 Cs2 As4 99.59(9) 4 4 ?
S3 Cs2 As4 101.24(8) . 4 ?
S2 Cs2 As4 90.40(8) . 4 ?
As3 Cs2 As4 131.39(5) . 4 ?
S8 Cs3 S7 139.58(13) . 3_545 ?
S8 Cs3 S5 126.80(13) . 3 ?
S7 Cs3 S5 63.28(11) 3_545 3 ?
S8 Cs3 S7 78.63(13) . 7 ?
S7 Cs3 S7 110.87(9) 3_545 7 ?
S5 Cs3 S7 149.04(12) 3 7 ?
S8 Cs3 S5 89.72(13) . 7 ?
S7 Cs3 S5 129.21(12) 3_545 7 ?
S5 Cs3 S5 100.99(11) 3 7 ?
S7 Cs3 S5 57.49(12) 7 7 ?
S8 Cs3 As3 77.87(11) . 2_655 ?
S7 Cs3 As3 71.45(9) 3_545 2_655 ?
S5 Cs3 As3 67.60(9) 3 2_655 ?
S7 Cs3 As3 142.04(9) 7 2_655 ?
S5 Cs3 As3 150.65(9) 7 2_655 ?
S8 Cs3 S1 72.47(12) . 3 ?
S7 Cs3 S1 116.24(12) 3_545 3 ?
S5 Cs3 S1 57.33(11) 3 3 ?
S7 Cs3 S1 131.80(12) 7 3 ?
S5 Cs3 S1 84.31(12) 7 3 ?
As3 Cs3 S1 66.66(9) 2_655 3 ?
S8 Cs3 Cs3 119.04(11) . 5_655 ?
S7 Cs3 Cs3 56.58(9) 3_545 5_655 ?
S5 Cs3 Cs3 112.04(9) 3 5_655 ?
S7 Cs3 Cs3 54.29(8) 7 5_655 ?
S5 Cs3 Cs3 93.97(10) 7 5_655 ?
As3 Cs3 Cs3 115.33(6) 2_655 5_655 ?
S1 Cs3 Cs3 168.41(10) 3 5_655 ?
S8 Cs3 As1 64.44(11) . 7 ?
S7 Cs3 As1 140.78(9) 3_545 7 ?
S5 Cs3 As1 135.94(9) 3 7 ?
S7 Cs3 As1 32.35(8) 7 7 ?
S5 Cs3 As1 35.62(8) 7 7 ?
As3 Cs3 As1 142.31(6) 2_655 7 ?
S1 Cs3 As1 99.58(9) 3 7 ?
Cs3 Cs3 As1 85.34(5) 5_655 7 ?
S8 Cs3 S1 71.43(12) . 3_545 ?
S7 Cs3 S1 72.75(11) 3_545 3_545 ?
S5 Cs3 S1 124.31(12) 3 3_545 ?
S7 Cs3 S1 77.24(12) 7 3_545 ?
S5 Cs3 S1 133.79(12) 7 3_545 ?
As3 Cs3 S1 67.20(9) 2_655 3_545 ?
S1 Cs3 S1 125.78(16) 3 3_545 ?
Cs3 Cs3 S1 62.93(9) 5_655 3_545 ?
As1 Cs3 S1 99.74(8) 7 3_545 ?
S8 Cs3 Ag2 39.94(10) . 3_545 ?
S7 Cs3 Ag2 122.85(9) 3_545 3_545 ?
S5 Cs3 Ag2 87.04(8) 3 3_545 ?
S7 Cs3 Ag2 117.48(8) 7 3_545 ?
S5 Cs3 Ag2 102.43(8) 7 3_545 ?
As3 Cs3 Ag2 51.82(4) 2_655 3_545 ?
S1 Cs3 Ag2 38.56(9) 3 3_545 ?
Cs3 Cs3 Ag2 152.08(7) 5_655 3_545 ?
As1 Cs3 Ag2 94.91(5) 7 3_545 ?
S1 Cs3 Ag2 89.65(9) 3_545 3_545 ?
S8 Cs3 Ag1 39.91(10) . 3_545 ?
S7 Cs3 Ag1 99.70(9) 3_545 3_545 ?
S5 Cs3 Ag1 119.45(9) 3 3_545 ?
S7 Cs3 Ag1 91.29(9) 7 3_545 ?
S5 Cs3 Ag1 127.54(8) 7 3_545 ?
As3 Cs3 Ag1 52.21(4) 2_655 3_545 ?
S1 Cs3 Ag1 90.47(9) 3 3_545 ?
Cs3 Cs3 Ag1 99.58(6) 5_655 3_545 ?
As1 Cs3 Ag1 95.23(5) 7 3_545 ?
S1 Cs3 Ag1 37.65(8) 3_545 3_545 ?
Ag2 Cs3 Ag1 52.54(5) 3_545 3_545 ?
S1 Ag1 S1 100.8(2) . 2 ?
S1 Ag1 S8 123.29(15) . 4 ?
S1 Ag1 S8 109.82(17) 2 4 ?
S1 Ag1 S8 109.82(17) . 3_455 ?
S1 Ag1 S8 123.29(15) 2 3_455 ?
S8 Ag1 S8 91.7(2) 4 3_455 ?
S1 Ag1 Ag2 50.38(12) . 1_545 ?
S1 Ag1 Ag2 50.38(12) 2 1_545 ?
S8 Ag1 Ag2 134.13(12) 4 1_545 ?
S8 Ag1 Ag2 134.13(12) 3_455 1_545 ?
S1 Ag1 Cs3 163.59(13) . 4 ?
S1 Ag1 Cs3 68.65(12) 2 4 ?
S8 Ag1 Cs3 53.82(11) 4 4 ?
S8 Ag1 Cs3 86.58(12) 3_455 4 ?
Ag2 Ag1 Cs3 117.82(4) 1_545 4 ?
S1 Ag1 Cs3 68.65(12) . 3_455 ?
S1 Ag1 Cs3 163.59(13) 2 3_455 ?
S8 Ag1 Cs3 86.58(12) 4 3_455 ?
S8 Ag1 Cs3 53.82(11) 3_455 3_455 ?
Ag2 Ag1 Cs3 117.82(4) 1_545 3_455 ?
Cs3 Ag1 Cs3 124.36(8) 4 3_455 ?
S1 Ag1 Cs1 62.94(12) . 2 ?
S1 Ag1 Cs1 86.38(13) 2 2 ?
S8 Ag1 Cs1 159.39(14) 4 2 ?
S8 Ag1 Cs1 68.26(12) 3_455 2 ?
Ag2 Ag1 Cs1 66.03(4) 1_545 2 ?
Cs3 Ag1 Cs1 126.36(3) 4 2 ?
Cs3 Ag1 Cs1 77.66(3) 3_455 2 ?
S1 Ag1 Cs1 86.39(13) . . ?
S1 Ag1 Cs1 62.94(12) 2 . ?
S8 Ag1 Cs1 68.26(12) 4 . ?
S8 Ag1 Cs1 159.39(14) 3_455 . ?
Ag2 Ag1 Cs1 66.03(4) 1_545 . ?
Cs3 Ag1 Cs1 77.66(3) 4 . ?
Cs3 Ag1 Cs1 126.36(3) 3_455 . ?
Cs1 Ag1 Cs1 132.07(8) 2 . ?
S1 Ag2 S1 104.1(3) 2_565 1_565 ?
S1 Ag2 S8 121.82(15) 2_565 3_455 ?
S1 Ag2 S8 107.91(18) 1_565 3_455 ?
S1 Ag2 S8 107.91(18) 2_565 4 ?
S1 Ag2 S8 121.82(15) 1_565 4 ?
S8 Ag2 S8 94.5(3) 3_455 4 ?
S1 Ag2 Ag1 52.04(13) 2_565 1_565 ?
S1 Ag2 Ag1 52.04(13) 1_565 1_565 ?
S8 Ag2 Ag1 132.73(13) 3_455 1_565 ?
S8 Ag2 Ag1 132.73(13) 4 1_565 ?
S1 Ag2 Cs3 162.34(14) 2_565 3_455 ?
S1 Ag2 Cs3 64.01(13) 1_565 3_455 ?
S8 Ag2 Cs3 55.76(11) 3_455 3_455 ?
S8 Ag2 Cs3 89.72(13) 4 3_455 ?
Ag1 Ag2 Cs3 114.73(4) 1_565 3_455 ?
S1 Ag2 Cs3 64.01(13) 2_565 4 ?
S1 Ag2 Cs3 162.34(14) 1_565 4 ?
S8 Ag2 Cs3 89.72(13) 3_455 4 ?
S8 Ag2 Cs3 55.76(11) 4 4 ?
Ag1 Ag2 Cs3 114.73(4) 1_565 4 ?
Cs3 Ag2 Cs3 130.55(7) 3_455 4 ?
S1 Ag2 Cs1 63.93(12) 2_565 1_565 ?
S1 Ag2 Cs1 88.03(14) 1_565 1_565 ?
S8 Ag2 Cs1 159.46(15) 3_455 1_565 ?
S8 Ag2 Cs1 65.56(13) 4 1_565 ?
Ag1 Ag2 Cs1 67.35(4) 1_565 1_565 ?
Cs3 Ag2 Cs1 125.41(3) 3_455 1_565 ?
Cs3 Ag2 Cs1 75.10(4) 4 1_565 ?
S1 Ag2 Cs1 88.03(14) 2_565 2_565 ?
S1 Ag2 Cs1 63.93(12) 1_565 2_565 ?
S8 Ag2 Cs1 65.56(13) 3_455 2_565 ?
S8 Ag2 Cs1 159.46(15) 4 2_565 ?
Ag1 Ag2 Cs1 67.35(4) 1_565 2_565 ?
Cs3 Ag2 Cs1 75.10(4) 3_455 2_565 ?
Cs3 Ag2 Cs1 125.41(3) 4 2_565 ?
Cs1 Ag2 Cs1 134.69(8) 1_565 2_565 ?
S7 As1 S3 102.53(19) . . ?
S7 As1 S5 98.44(17) . . ?
S3 As1 S5 94.83(18) . . ?
S7 As1 Cs1 137.69(15) . 6 ?
S3 As1 Cs1 118.16(13) . 6 ?
S5 As1 Cs1 68.59(12) . 6 ?
S7 As1 Cs3 61.46(13) . 7 ?
S3 As1 Cs3 146.59(14) . 7 ?
S5 As1 Cs3 61.98(13) . 7 ?
Cs1 As1 Cs3 77.53(5) 6 7 ?
S7 As1 Cs2 55.63(14) . 4 ?
S3 As1 Cs2 54.09(12) . 4 ?
S5 As1 Cs2 123.65(13) . 4 ?
Cs1 As1 Cs2 163.69(6) 6 4 ?
Cs3 As1 Cs2 117.02(5) 7 4 ?
S7 As1 Cs1 50.77(13) . 6_565 ?
S3 As1 Cs1 116.39(13) . 6_565 ?
S5 As1 Cs1 138.63(14) . 6_565 ?
Cs1 As1 Cs1 113.16(6) 6 6_565 ?
Cs3 As1 Cs1 77.71(5) 7 6_565 ?
Cs2 As1 Cs1 66.05(4) 4 6_565 ?
S1 As2 S5 101.6(2) . . ?
S1 As2 S2 107.5(2) . . ?
S5 As2 S2 98.90(19) . . ?
S8 As3 S6 99.6(2) . . ?
S8 As3 S2 103.7(2) . 4 ?
S6 As3 S2 96.38(18) . 4 ?
S8 As3 Cs3 108.76(17) . 2_655 ?
S6 As3 Cs3 135.20(14) . 2_655 ?
S2 As3 Cs3 109.22(14) 4 2_655 ?
S8 As3 Cs2 156.99(18) . . ?
S6 As3 Cs2 64.20(12) . . ?
S2 As3 Cs2 64.53(12) 4 . ?
Cs3 As3 Cs2 94.06(5) 2_655 . ?
S4 As4 S3 103.08(19) 6 . ?
S4 As4 S6 98.92(19) 6 . ?
S3 As4 S6 88.58(17) . . ?
S4 As4 Cs2 62.07(13) 6 4_545 ?
S3 As4 Cs2 60.23(12) . 4_545 ?
S6 As4 Cs2 57.05(12) . 4_545 ?
S4 As4 Cs1 129.03(14) 6 4 ?
S3 As4 Cs1 117.24(14) . 4 ?
S6 As4 Cs1 111.29(13) . 4 ?
Cs2 As4 Cs1 167.05(7) 4_545 4 ?
As2 S1 Ag2 114.3(2) . 1_545 ?
As2 S1 Ag1 110.3(2) . . ?
Ag2 S1 Ag1 77.58(15) 1_545 . ?
As2 S1 Cs3 92.48(17) . 3_445 ?
Ag2 S1 Cs3 77.44(14) 1_545 3_445 ?
Ag1 S1 Cs3 151.46(18) . 3_445 ?
As2 S1 Cs1 165.6(2) . 2 ?
Ag2 S1 Cs1 78.19(12) 1_545 2 ?
Ag1 S1 Cs1 78.52(12) . 2 ?
Cs3 S1 Cs1 83.05(12) 3_445 2 ?
As2 S1 Cs3 87.97(16) . 3_455 ?
Ag2 S1 Cs3 148.52(18) 1_545 3_455 ?
Ag1 S1 Cs3 73.71(13) . 3_455 ?
Cs3 S1 Cs3 125.78(16) 3_445 3_455 ?
Cs1 S1 Cs3 83.67(11) 2 3_455 ?
As3 S2 As2 108.7(2) 4_545 . ?
As3 S2 Cs1 104.74(15) 4_545 . ?
As2 S2 Cs1 102.70(17) . . ?
As3 S2 Cs2 81.73(15) 4_545 4_545 ?
As2 S2 Cs2 97.04(14) . 4_545 ?
Cs1 S2 Cs2 155.74(15) . 4_545 ?
As3 S2 Cs2 145.19(19) 4_545 . ?
As2 S2 Cs2 102.51(16) . . ?
Cs1 S2 Cs2 82.64(11) . . ?
Cs2 S2 Cs2 79.41(9) 4_545 . ?
As1 S3 As4 101.3(2) . . ?
As1 S3 Cs2 93.51(15) . 4 ?
As4 S3 Cs2 101.10(17) . 4 ?
As1 S3 Cs2 94.15(16) . 4_545 ?
As4 S3 Cs2 85.46(14) . 4_545 ?
Cs2 S3 Cs2 168.75(17) 4 4_545 ?
As1 S3 Cs2 155.06(19) . . ?
As4 S3 Cs2 103.31(18) . . ?
Cs2 S3 Cs2 85.72(11) 4 . ?
Cs2 S3 Cs2 83.87(10) 4_545 . ?
As4 S4 Cs1 96.92(18) 6_556 7_556 ?
As4 S4 Cs2 86.14(15) 6_556 7_556 ?
Cs1 S4 Cs2 85.84(12) 7_556 7_556 ?
As4 S4 Cs1 132.96(18) 6_556 . ?
Cs1 S4 Cs1 124.72(14) 7_556 . ?
Cs2 S4 Cs1 77.14(10) 7_556 . ?
As4 S4 Cs2 143.41(18) 6_556 . ?
Cs1 S4 Cs2 74.64(9) 7_556 . ?
Cs2 S4 Cs2 127.49(14) 7_556 . ?
Cs1 S4 Cs2 75.46(10) . . ?
As2 S5 As1 93.79(19) . . ?
As2 S5 Cs3 98.08(15) . 3_445 ?
As1 S5 Cs3 159.1(2) . 3_445 ?
As2 S5 Cs3 97.51(16) . 7 ?
As1 S5 Cs3 82.40(14) . 7 ?
Cs3 S5 Cs3 79.01(11) 3_445 7 ?
As2 S5 Cs2 99.13(17) . 4_545 ?
As1 S5 Cs2 90.23(14) . 4_545 ?
Cs3 S5 Cs2 104.73(13) 3_445 4_545 ?
Cs3 S5 Cs2 162.20(14) 7 4_545 ?
As2 S5 Cs1 169.36(19) . 6 ?
As1 S5 Cs1 76.32(12) . 6 ?
Cs3 S5 Cs1 92.54(12) 3_445 6 ?
Cs3 S5 Cs1 85.22(11) 7 6 ?
Cs2 S5 Cs1 77.28(9) 4_545 6 ?
As3 S6 As4 100.37(19) . . ?
As3 S6 Cs2 168.04(19) . 4_545 ?
As4 S6 Cs2 87.24(15) . 4_545 ?
As3 S6 Cs2 82.94(15) . . ?
As4 S6 Cs2 103.07(16) . . ?
Cs2 S6 Cs2 86.37(10) 4_545 . ?
As3 S6 Cs1 103.79(15) . 4_545 ?
As4 S6 Cs1 87.96(14) . 4_545 ?
Cs2 S6 Cs1 85.56(12) 4_545 4_545 ?
Cs2 S6 Cs1 166.00(15) . 4_545 ?
As1 S7 Cs1 99.99(16) . 6_565 ?
As1 S7 Cs3 149.3(2) . 3_455 ?
Cs1 S7 Cs3 101.31(13) 6_565 3_455 ?
As1 S7 Cs2 93.79(16) . 4 ?
Cs1 S7 Cs2 85.03(11) 6_565 4 ?
Cs3 S7 Cs2 109.85(13) 3_455 4 ?
As1 S7 Cs3 86.18(16) . 7 ?
Cs1 S7 Cs3 98.08(13) 6_565 7 ?
Cs3 S7 Cs3 69.13(9) 3_455 7 ?
Cs2 S7 Cs3 176.85(16) 4 7 ?
As3 S8 Ag2 89.3(2) . 3_545 ?
As3 S8 Ag1 90.5(2) . 3_545 ?
Ag2 S8 Ag1 86.86(19) 3_545 3_545 ?
As3 S8 Cs3 173.0(3) . . ?
Ag2 S8 Cs3 84.30(13) 3_545 . ?
Ag1 S8 Cs3 86.27(13) 3_545 . ?
As3 S8 Cs1 94.43(17) . 4 ?
Ag2 S8 Cs1 76.41(14) 3_545 4 ?
Ag1 S8 Cs1 162.5(2) 3_545 4 ?
Cs3 S8 Cs1 86.87(12) . 4 ?
As3 S8 Cs1 95.77(17) . 4_545 ?
Ag2 S8 Cs1 159.9(2) 3_545 4_545 ?
Ag1 S8 Cs1 73.68(12) 3_545 4_545 ?
Cs3 S8 Cs1 89.31(12) . 4_545 ?
Cs1 S8 Cs1 122.36(16) 4 4_545 ?

_refine_diff_density_max         3.509
_refine_diff_density_min         -3.732
_refine_diff_density_rms         0.751



