# 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1965477'
_audit_update_record             
;
2019-11-13 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag K S3 Sn'
_chemical_formula_weight         361.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
Sn Sn -0.6537 1.4246 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   9.9233(7)
_cell_length_b                   30.274(2)
_cell_length_c                   8.5537(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2569.7(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4224
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      28.36

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.741
_exptl_crystal_F_000             2624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    8.416
_shelx_estimated_absorpt_T_min   0.4657
_shelx_estimated_absorpt_T_max   0.7457
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5686
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS-2014/5
_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            4224
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.691
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             1563
_reflns_number_gt                1466
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_max     0.930
_reflns_Friedel_fraction_full    0.967

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)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-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00056(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 610 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1563
_refine_ls_number_parameters     57
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1540
_refine_ls_wR_factor_gt          0.1340
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.189
_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
Sn1 Sn 0.45170(11) 0.33641(3) 0.53235(11) 0.0211(4) Uani 1 1 d . . . . .
Ag1 Ag 0.250000 0.250000 0.7084(3) 0.0420(6) Uani 1 2 d S T P . .
Ag2 Ag 0.250000 0.250000 0.3398(3) 0.0407(6) Uani 1 2 d S T P . .
K1 K 0.2253(4) 0.43027(13) 0.2923(5) 0.0318(9) Uani 1 1 d . . . . .
S1 S 0.4776(4) 0.27508(13) 0.7014(5) 0.0248(8) Uani 1 1 d . . . . .
S2 S 0.2753(5) 0.32896(13) 0.3521(5) 0.0262(9) Uani 1 1 d . . . . .
S3 S 0.4239(5) 0.40826(14) 0.6582(6) 0.0295(9) 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
Sn1 S2 2.343(5) . ?
Sn1 S1 2.367(4) . ?
Sn1 S3 2.442(4) . ?
Sn1 S3 2.453(5) 7_554 ?
Sn1 K1 4.164(4) . ?
Ag1 S1 2.384(4) 14 ?
Ag1 S1 2.384(4) . ?
Ag1 Ag2 3.153(3) . ?
Ag1 K1 3.729(4) 15_455 ?
Ag1 K1 3.729(4) 16_545 ?
Ag1 K1 4.196(5) 7 ?
Ag1 K1 4.196(5) 8_545 ?
Ag2 S2 2.406(4) . ?
Ag2 S2 2.406(4) 14 ?
Ag2 K1 3.859(4) 16_545 ?
Ag2 K1 3.859(4) 15_455 ?
Ag2 K1 3.991(4) 8_544 ?
Ag2 K1 3.991(4) 7_554 ?
K1 S2 3.149(6) . ?
K1 S1 3.211(6) 12_554 ?
K1 S1 3.214(6) 15_454 ?
K1 S3 3.272(6) 9_454 ?
K1 S2 3.323(6) 15_455 ?
K1 S2 3.404(6) 7_554 ?
K1 S3 3.758(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Sn1 S1 114.04(15) . . ?
S2 Sn1 S3 106.93(16) . . ?
S1 Sn1 S3 116.20(16) . . ?
S2 Sn1 S3 113.14(16) . 7_554 ?
S1 Sn1 S3 102.62(15) . 7_554 ?
S3 Sn1 S3 103.52(14) . 7_554 ?
S2 Sn1 K1 48.57(11) . . ?
S1 Sn1 K1 153.51(13) . . ?
S3 Sn1 K1 63.17(14) . . ?
S3 Sn1 K1 103.10(12) 7_554 . ?
S1 Ag1 S1 177.1(2) 14 . ?
S1 Ag1 Ag2 88.57(11) 14 . ?
S1 Ag1 Ag2 88.57(11) . . ?
S1 Ag1 K1 58.54(11) 14 15_455 ?
S1 Ag1 K1 120.19(12) . 15_455 ?
Ag2 Ag1 K1 67.61(8) . 15_455 ?
S1 Ag1 K1 120.19(12) 14 16_545 ?
S1 Ag1 K1 58.54(11) . 16_545 ?
Ag2 Ag1 K1 67.61(8) . 16_545 ?
K1 Ag1 K1 135.21(16) 15_455 16_545 ?
S1 Ag1 K1 133.00(13) 14 7 ?
S1 Ag1 K1 49.61(12) . 7 ?
Ag2 Ag1 K1 132.89(7) . 7 ?
K1 Ag1 K1 111.35(10) 15_455 7 ?
K1 Ag1 K1 98.89(6) 16_545 7 ?
S1 Ag1 K1 49.61(12) 14 8_545 ?
S1 Ag1 K1 133.00(13) . 8_545 ?
Ag2 Ag1 K1 132.89(7) . 8_545 ?
K1 Ag1 K1 98.89(6) 15_455 8_545 ?
K1 Ag1 K1 111.35(10) 16_545 8_545 ?
K1 Ag1 K1 94.22(13) 7 8_545 ?
S2 Ag2 S2 175.0(2) . 14 ?
S2 Ag2 Ag1 87.48(11) . . ?
S2 Ag2 Ag1 87.48(11) 14 . ?
S2 Ag2 K1 116.75(13) . 16_545 ?
S2 Ag2 K1 60.69(12) 14 16_545 ?
Ag1 Ag2 K1 63.32(7) . 16_545 ?
S2 Ag2 K1 60.68(12) . 15_455 ?
S2 Ag2 K1 116.75(13) 14 15_455 ?
Ag1 Ag2 K1 63.32(7) . 15_455 ?
K1 Ag2 K1 126.64(14) 16_545 15_455 ?
S2 Ag2 K1 127.74(13) . 8_544 ?
S2 Ag2 K1 56.23(12) 14 8_544 ?
Ag1 Ag2 K1 129.61(7) . 8_544 ?
K1 Ag2 K1 113.12(10) 16_545 8_544 ?
K1 Ag2 K1 100.36(5) 15_455 8_544 ?
S2 Ag2 K1 56.23(12) . 7_554 ?
S2 Ag2 K1 127.74(14) 14 7_554 ?
Ag1 Ag2 K1 129.61(7) . 7_554 ?
K1 Ag2 K1 100.36(6) 16_545 7_554 ?
K1 Ag2 K1 113.12(10) 15_455 7_554 ?
K1 Ag2 K1 100.78(13) 8_544 7_554 ?
S2 K1 S1 141.15(19) . 12_554 ?
S2 K1 S1 123.78(17) . 15_454 ?
S1 K1 S1 90.44(11) 12_554 15_454 ?
S2 K1 S3 90.15(16) . 9_454 ?
S1 K1 S3 117.64(17) 12_554 9_454 ?
S1 K1 S3 76.94(15) 15_454 9_454 ?
S2 K1 S2 83.25(14) . 15_455 ?
S1 K1 S2 79.87(14) 12_554 15_455 ?
S1 K1 S2 139.76(17) 15_454 15_455 ?
S3 K1 S2 73.54(14) 9_454 15_455 ?
S2 K1 S2 81.94(14) . 7_554 ?
S1 K1 S2 98.55(15) 12_554 7_554 ?
S1 K1 S2 66.09(13) 15_454 7_554 ?
S3 K1 S2 127.96(17) 9_454 7_554 ?
S2 K1 S2 153.7(2) 15_455 7_554 ?
S2 K1 Ag1 111.97(14) . 7_554 ?
S1 K1 Ag1 39.29(9) 12_554 7_554 ?
S1 K1 Ag1 95.87(12) 15_454 7_554 ?
S3 K1 Ag1 156.52(15) 9_454 7_554 ?
S2 K1 Ag1 100.39(14) 15_455 7_554 ?
S2 K1 Ag1 65.74(11) 7_554 7_554 ?
S2 K1 S3 67.00(13) . . ?
S1 K1 S3 74.28(13) 12_554 . ?
S1 K1 S3 145.72(16) 15_454 . ?
S3 K1 S3 137.34(19) 9_454 . ?
S2 K1 S3 68.54(13) 15_455 . ?
S2 K1 S3 85.67(13) 7_554 . ?
Ag1 K1 S3 53.11(9) 7_554 . ?
S2 K1 Ag2 119.63(14) . 7_554 ?
S1 K1 Ag2 66.32(11) 12_554 7_554 ?
S1 K1 Ag2 50.02(10) 15_454 7_554 ?
S3 K1 Ag2 126.85(16) 9_454 7_554 ?
S2 K1 Ag2 145.70(15) 15_455 7_554 ?
S2 K1 Ag2 38.05(8) 7_554 7_554 ?
Ag1 K1 Ag2 49.07(7) 7_554 7_554 ?
S3 K1 Ag2 95.76(11) . 7_554 ?
S2 K1 Ag2 119.99(14) . 15_455 ?
S1 K1 Ag2 48.59(10) 12_554 15_455 ?
S1 K1 Ag2 111.10(13) 15_454 15_455 ?
S3 K1 Ag2 79.59(11) 9_454 15_455 ?
S2 K1 Ag2 37.01(8) 15_455 15_455 ?
S2 K1 Ag2 146.93(14) 7_554 15_455 ?
Ag1 K1 Ag2 82.37(9) 7_554 15_455 ?
S3 K1 Ag2 81.76(11) . 15_455 ?
Ag2 K1 Ag2 113.12(10) 7_554 15_455 ?
S2 K1 Sn1 33.91(9) . . ?
S1 K1 Sn1 108.81(14) 12_554 . ?
S1 K1 Sn1 136.92(14) 15_454 . ?
S3 K1 Sn1 121.81(14) 9_454 . ?
S2 K1 Sn1 82.62(11) 15_455 . ?
S2 K1 Sn1 73.00(10) 7_554 . ?
Ag1 K1 Sn1 78.69(8) 7_554 . ?
S3 K1 Sn1 35.44(8) . . ?
Ag2 K1 Sn1 102.32(9) 7_554 . ?
Ag2 K1 Sn1 110.41(10) 15_455 . ?
S2 K1 Ag1 133.20(15) . 15_454 ?
S1 K1 Ag1 85.21(12) 12_554 15_454 ?
S1 K1 Ag1 34.39(9) 15_454 15_454 ?
S3 K1 Ag1 51.46(10) 9_454 15_454 ?
S2 K1 Ag1 105.49(13) 15_455 15_454 ?
S2 K1 Ag1 100.49(12) 7_554 15_454 ?
Ag1 K1 Ag1 111.35(10) 7_554 15_454 ?
S3 K1 Ag1 159.29(13) . 15_454 ?
Ag2 K1 Ag1 78.21(8) 7_554 15_454 ?
Ag2 K1 Ag1 82.50(8) 15_455 15_454 ?
Sn1 K1 Ag1 165.09(12) . 15_454 ?
Sn1 S1 Ag1 99.34(16) . . ?
Sn1 S1 K1 117.25(18) . 16_545 ?
Ag1 S1 K1 82.17(14) . 16_545 ?
Sn1 S1 K1 102.92(15) . 7 ?
Ag1 S1 K1 96.00(15) . 7 ?
K1 S1 K1 139.60(18) 16_545 7 ?
Sn1 S2 Ag2 101.69(17) . . ?
Sn1 S2 K1 97.52(15) . . ?
Ag2 S2 K1 160.8(2) . . ?
Sn1 S2 K1 94.97(16) . 7_554 ?
Ag2 S2 K1 86.76(14) . 7_554 ?
K1 S2 K1 92.66(16) . 7_554 ?
Sn1 S2 K1 110.30(17) . 15_455 ?
Ag2 S2 K1 81.27(14) . 15_455 ?
K1 S2 K1 91.14(15) . 15_455 ?
K1 S2 K1 153.7(2) 7_554 15_455 ?
Sn1 S3 Sn1 110.54(17) . 15_455 ?
Sn1 S3 K1 103.46(17) . 9 ?
Sn1 S3 K1 131.0(2) 15_455 9 ?
Sn1 S3 K1 81.39(15) . . ?
Sn1 S3 K1 82.96(14) 15_455 . ?
K1 S3 K1 137.34(19) 9 . ?

_refine_diff_density_max         1.948
_refine_diff_density_min         -2.062
_refine_diff_density_rms         0.299

####################################################################### 
# 
# 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 1975751'
_audit_update_record             
;
2020-01-04 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag4 Cs4 S8 Sn2'
_chemical_formula_weight         1456.98

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'
Cs Cs -0.3680 2.1192 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

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

_cell_length_a                   6.011(2)
_cell_length_b                   11.876(4)
_cell_length_c                   14.133(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1008.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1733
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      28.36

_exptl_crystal_description       flat
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.796
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    14.161
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3082
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS-2014/5
_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            3040
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.883
_diffrn_reflns_theta_max         28.389
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             645
_reflns_number_gt                540
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0841P)²+76.2840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         645
_refine_ls_number_parameters     27
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1625
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.077
_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
Sn1 Sn 0.500000 0.000000 0.250000 0.0135(4) Uani 1 4 d S T P . .
Ag1 Ag 0.000000 0.20608(16) 0.250000 0.0324(5) Uani 1 2 d S T P . .
S1 S 0.2895(6) 0.1184(3) 0.3543(3) 0.0189(7) Uani 0.97 1 d . . P A 1
S2 S 0.000000 0.000000 0.250000 0.018(10) Uani 0.12 4 d S TU P A 2
Cs1 Cs 0.2189(2) 0.12822(10) 0.000000 0.0214(4) Uani 1 2 d S T P A .


_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
Sn1 S1 2.398(3) . ?
Sn1 S1 2.398(3) 3 ?
Sn1 S1 2.398(3) 4_655 ?
Sn1 S1 2.398(3) 2_655 ?
Sn1 Cs1 4.2022(15) . ?
Sn1 Cs1 4.2022(15) 11_656 ?
Sn1 Cs1 4.2022(15) 9_655 ?
Sn1 Cs1 4.2022(15) 3 ?
Ag1 S2 2.447(2) . ?
Ag1 S1 2.507(4) 4 ?
Ag1 S1 2.507(4) . ?
Ag1 S1 2.850(4) 16_455 ?
Ag1 S1 2.850(4) 13 ?
Ag1 Ag1 3.1814(16) 13 ?
Ag1 Ag1 3.1814(16) 13_455 ?
Ag1 Cs1 3.8819(16) 11_556 ?
Ag1 Cs1 3.8820(16) . ?
Ag1 Cs1 4.3832(17) 13 ?
Ag1 Cs1 4.3832(17) 7_454 ?
S1 Cs1 3.604(4) 11_656 ?
S1 Cs1 3.605(4) 3 ?
S1 Cs1 3.647(4) 13 ?
S1 Cs1 3.687(4) 11_556 ?
S2 Cs1 4.0661(14) . ?
S2 Cs1 4.0661(15) 9 ?
S2 Cs1 4.0661(14) 11_556 ?
S2 Cs1 4.0661(14) 3 ?
Cs1 Cs1 4.025(3) 9 ?

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 Sn1 S1 116.29(18) . 3 ?
S1 Sn1 S1 108.22(17) . 4_655 ?
S1 Sn1 S1 104.15(17) 3 4_655 ?
S1 Sn1 S1 104.15(17) . 2_655 ?
S1 Sn1 S1 108.22(17) 3 2_655 ?
S1 Sn1 S1 116.29(18) 4_655 2_655 ?
S1 Sn1 Cs1 95.29(9) . . ?
S1 Sn1 Cs1 58.90(9) 3 . ?
S1 Sn1 Cs1 58.87(9) 4_655 . ?
S1 Sn1 Cs1 160.30(8) 2_655 . ?
S1 Sn1 Cs1 58.87(9) . 11_656 ?
S1 Sn1 Cs1 160.30(8) 3 11_656 ?
S1 Sn1 Cs1 95.29(9) 4_655 11_656 ?
S1 Sn1 Cs1 58.90(9) 2_655 11_656 ?
Cs1 Sn1 Cs1 137.51(4) . 11_656 ?
S1 Sn1 Cs1 160.30(8) . 9_655 ?
S1 Sn1 Cs1 58.87(9) 3 9_655 ?
S1 Sn1 Cs1 58.90(9) 4_655 9_655 ?
S1 Sn1 Cs1 95.29(9) 2_655 9_655 ?
Cs1 Sn1 Cs1 65.55(4) . 9_655 ?
Cs1 Sn1 Cs1 132.58(4) 11_656 9_655 ?
S1 Sn1 Cs1 58.90(9) . 3 ?
S1 Sn1 Cs1 95.29(9) 3 3 ?
S1 Sn1 Cs1 160.30(8) 4_655 3 ?
S1 Sn1 Cs1 58.87(9) 2_655 3 ?
Cs1 Sn1 Cs1 132.58(4) . 3 ?
Cs1 Sn1 Cs1 65.55(4) 11_656 3 ?
Cs1 Sn1 Cs1 137.51(4) 9_655 3 ?
S1 Ag1 S1 130.90(18) 4 . ?
S1 Ag1 S1 107.45(9) 4 16_455 ?
S1 Ag1 S1 107.95(14) . 16_455 ?
S1 Ag1 S1 107.95(14) 4 13 ?
S1 Ag1 S1 107.45(9) . 13 ?
S1 Ag1 S1 85.95(15) 16_455 13 ?
S1 Ag1 Ag1 142.37(9) 4 13 ?
S1 Ag1 Ag1 58.71(9) . 13 ?
S1 Ag1 Ag1 100.35(11) 16_455 13 ?
S1 Ag1 Ag1 48.74(8) 13 13 ?
S1 Ag1 Ag1 58.71(9) 4 13_455 ?
S1 Ag1 Ag1 142.37(9) . 13_455 ?
S1 Ag1 Ag1 48.74(8) 16_455 13_455 ?
S1 Ag1 Ag1 100.35(11) 13 13_455 ?
Ag1 Ag1 Ag1 141.71(13) 13 13_455 ?
S1 Ag1 Cs1 101.59(9) 4 11_556 ?
S1 Ag1 Cs1 66.50(9) . 11_556 ?
S1 Ag1 Cs1 63.45(7) 16_455 11_556 ?
S1 Ag1 Cs1 142.70(9) 13 11_556 ?
Ag1 Ag1 Cs1 113.47(2) 13 11_556 ?
Ag1 Ag1 Cs1 75.99(2) 13_455 11_556 ?
S2 Ag1 Cs1 76.22(3) . . ?
S1 Ag1 Cs1 66.49(9) 4 . ?
S1 Ag1 Cs1 101.59(9) . . ?
S1 Ag1 Cs1 142.70(9) 16_455 . ?
S1 Ag1 Cs1 63.45(7) 13 . ?
Ag1 Ag1 Cs1 75.99(2) 13 . ?
Ag1 Ag1 Cs1 113.47(2) 13_455 . ?
Cs1 Ag1 Cs1 152.44(7) 11_556 . ?
S1 Ag1 Cs1 158.13(8) 4 13 ?
S1 Ag1 Cs1 56.29(8) . 13 ?
S1 Ag1 Cs1 54.96(8) 16_455 13 ?
S1 Ag1 Cs1 85.25(8) 13 13 ?
Ag1 Ag1 Cs1 59.24(3) 13 13 ?
Ag1 Ag1 Cs1 102.53(5) 13_455 13 ?
Cs1 Ag1 Cs1 60.26(3) 11_556 13 ?
Cs1 Ag1 Cs1 135.23(2) . 13 ?
S1 Ag1 Cs1 56.29(8) 4 7_454 ?
S1 Ag1 Cs1 158.13(8) . 7_454 ?
S1 Ag1 Cs1 85.25(8) 16_455 7_454 ?
S1 Ag1 Cs1 54.96(8) 13 7_454 ?
Ag1 Ag1 Cs1 102.53(5) 13 7_454 ?
Ag1 Ag1 Cs1 59.24(3) 13_455 7_454 ?
Cs1 Ag1 Cs1 135.23(2) 11_556 7_454 ?
Cs1 Ag1 Cs1 60.26(3) . 7_454 ?
Cs1 Ag1 Cs1 126.65(6) 13 7_454 ?
Sn1 S1 Ag1 104.39(13) . . ?
Sn1 S1 Ag1 82.92(11) . 13 ?
Ag1 S1 Ag1 72.55(9) . 13 ?
Sn1 S1 Cs1 86.42(10) . 11_656 ?
Ag1 S1 Cs1 153.07(14) . 11_656 ?
Ag1 S1 Cs1 84.70(9) 13 11_656 ?
Sn1 S1 Cs1 86.39(10) . 3 ?
Ag1 S1 Cs1 126.28(14) . 3 ?
Ag1 S1 Cs1 160.39(14) 13 3 ?
Cs1 S1 Cs1 78.26(8) 11_656 3 ?
Sn1 S1 Cs1 146.94(14) . 13 ?
Ag1 S1 Cs1 88.83(10) . 13 ?
Ag1 S1 Cs1 72.20(8) 13 13 ?
Cs1 S1 Cs1 70.23(7) 11_656 13 ?
Cs1 S1 Cs1 110.25(10) 3 13 ?
Sn1 S1 Cs1 143.07(13) . 11_556 ?
Ag1 S1 Cs1 74.93(9) . 11_556 ?
Ag1 S1 Cs1 129.33(11) 13 11_556 ?
Cs1 S1 Cs1 111.06(10) 11_656 11_556 ?
Cs1 S1 Cs1 66.99(7) 3 11_556 ?
Cs1 S1 Cs1 69.33(6) 13 11_556 ?
Ag1 S2 Ag1 180.0 2 . ?
Ag1 S2 Cs1 111.993(18) 2 . ?
Ag1 S2 Cs1 68.007(18) . . ?
Ag1 S2 Cs1 68.006(18) 2 9 ?
Ag1 S2 Cs1 111.994(18) . 9 ?
Cs1 S2 Cs1 59.33(4) . 9 ?
Ag1 S2 Cs1 111.994(18) 2 11_556 ?
Ag1 S2 Cs1 68.006(18) . 11_556 ?
Cs1 S2 Cs1 136.01(4) . 11_556 ?
Cs1 S2 Cs1 142.24(4) 9 11_556 ?
Ag1 S2 Cs1 68.006(18) 2 3 ?
Ag1 S2 Cs1 111.994(18) . 3 ?
Cs1 S2 Cs1 142.24(4) . 3 ?
Cs1 S2 Cs1 136.01(4) 9 3 ?
Cs1 S2 Cs1 59.33(4) 11_556 3 ?
S1 Cs1 S1 69.70(12) 4_655 11_655 ?
S1 Cs1 S1 101.74(8) 4_655 12 ?
S1 Cs1 S1 63.30(10) 11_655 12 ?
S1 Cs1 S1 63.30(10) 4_655 3 ?
S1 Cs1 S1 101.74(8) 11_655 3 ?
S1 Cs1 S1 69.67(12) 12 3 ?
S1 Cs1 S1 73.46(8) 4_655 13 ?
S1 Cs1 S1 111.14(9) 11_655 13 ?
S1 Cs1 S1 173.98(4) 12 13 ?
S1 Cs1 S1 110.45(10) 3 13 ?
S1 Cs1 S1 111.14(9) 4_655 6_554 ?
S1 Cs1 S1 73.46(8) 11_655 6_554 ?
S1 Cs1 S1 110.45(10) 12 6_554 ?
S1 Cs1 S1 173.98(4) 3 6_554 ?
S1 Cs1 S1 68.76(12) 13 6_554 ?
S1 Cs1 S1 176.21(11) 4_655 11 ?
S1 Cs1 S1 111.06(10) 11_655 11 ?
S1 Cs1 S1 75.68(11) 12 11 ?
S1 Cs1 S1 113.01(7) 3 11 ?
S1 Cs1 S1 109.28(9) 13 11 ?
S1 Cs1 S1 72.51(9) 6_554 11 ?
S1 Cs1 S1 111.06(10) 4_655 4 ?
S1 Cs1 S1 176.21(11) 11_655 4 ?
S1 Cs1 S1 113.01(7) 12 4 ?
S1 Cs1 S1 75.68(11) 3 4 ?
S1 Cs1 S1 72.51(9) 13 4 ?
S1 Cs1 S1 109.28(9) 6_554 4 ?
S1 Cs1 S1 67.92(12) 11 4 ?
S1 Cs1 Ag1 143.68(6) 4_655 10 ?
S1 Cs1 Ag1 76.44(6) 11_655 10 ?
S1 Cs1 Ag1 73.35(7) 12 10 ?
S1 Cs1 Ag1 138.88(7) 3 10 ?
S1 Cs1 Ag1 108.23(7) 13 10 ?
S1 Cs1 Ag1 44.34(6) 6_554 10 ?
S1 Cs1 Ag1 38.58(6) 11 10 ?
S1 Cs1 Ag1 103.60(7) 4 10 ?
S1 Cs1 Ag1 76.44(6) 4_655 . ?
S1 Cs1 Ag1 143.68(6) 11_655 . ?
S1 Cs1 Ag1 138.88(7) 12 . ?
S1 Cs1 Ag1 73.35(7) 3 . ?
S1 Cs1 Ag1 44.34(6) 13 . ?
S1 Cs1 Ag1 108.23(7) 6_554 . ?
S1 Cs1 Ag1 103.60(7) 11 . ?
S1 Cs1 Ag1 38.58(6) 4 . ?
Ag1 Cs1 Ag1 131.06(5) 10 . ?
S1 Cs1 Cs1 120.77(6) 4_655 9 ?
S1 Cs1 Cs1 120.77(6) 11_655 9 ?
S1 Cs1 Cs1 57.47(6) 12 9 ?
S1 Cs1 Cs1 57.47(6) 3 9 ?
S1 Cs1 Cs1 127.99(7) 13 9 ?
S1 Cs1 Cs1 127.99(7) 6_554 9 ?
S1 Cs1 Cs1 55.54(6) 11 9 ?
S1 Cs1 Cs1 55.54(6) 4 9 ?
Ag1 Cs1 Cs1 87.63(3) 10 9 ?
Ag1 Cs1 Cs1 87.63(3) . 9 ?
S1 Cs1 S2 138.56(6) 4_655 9 ?
S1 Cs1 S2 75.91(6) 11_655 9 ?
S1 Cs1 S2 40.32(6) 12 9 ?
S1 Cs1 S2 103.31(7) 3 9 ?
S1 Cs1 S2 142.68(6) 13 9 ?
S1 Cs1 S2 79.28(6) 6_554 9 ?
S1 Cs1 S2 40.05(6) 11 9 ?
S1 Cs1 S2 101.85(6) 4 9 ?
Ag1 Cs1 S2 35.77(3) 10 9 ?
Ag1 Cs1 S2 140.39(4) . 9 ?
Cs1 Cs1 S2 60.336(19) 9 9 ?


_refine_diff_density_max         3.970
_refine_diff_density_min         -3.468
_refine_diff_density_rms         0.590




####################################################################### 
# 
# 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 1975759'
_audit_update_record             
;
2020-01-04 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag2 K2 S4 Sn'
_chemical_formula_weight         540.87

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'
K K 0.2009 0.2494 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'

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

_cell_length_a                   11.5295(15)
_cell_length_b                   26.953(4)
_cell_length_c                   5.8483(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1817.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5676
_cell_measurement_theta_min      0.4390
_cell_measurement_theta_max      0.7457

_exptl_crystal_description       plat
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.954
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    8.741
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3082
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS-2014/5
_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            3943
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         3.023
_diffrn_reflns_theta_max         24.482
_diffrn_reflns_theta_full        24.482
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             764
_reflns_number_gt                554
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1898P)²+2.3635P] 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-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0043(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         764
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.2396
_refine_ls_wR_factor_gt          0.2299
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_restrained_S_all      1.222
_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
Sn1 Sn 1.000000 0.250000 0.250000 0.0164(9) Uani 1 4 d S T P . .
Ag1 Ag 0.70235(12) 0.250000 0.250000 0.0368(10) Uani 1 2 d S T P . .
Sn2 Sn 0.750000 0.500000 0.24821(17) 0.0187(10) Uani 0.5 2 d S T P A 1
Ag2 Ag 0.54723(15) 0.50063(8) 0.24997(17) 0.0389(10) Uani 0.5 1 d . . P B 2
S4 S 0.88208(17) 0.30718(7) 0.0398(4) 0.0222(10) Uani 1 1 d . . . . .
K1 K 1.12488(12) 0.37492(6) -0.0135(4) 0.0390(11) Uani 1 1 d . . . . .
S7 S 0.8681(2) 0.44283(9) -0.0010(4) 0.0453(11) 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
Sn1 S4 2.395(2) 3_755 ?
Sn1 S4 2.395(2) 8_455 ?
Sn1 S4 2.395(2) 6_655 ?
Sn1 S4 2.395(2) . ?
Sn1 K1 3.9731(16) . ?
Sn1 K1 3.9731(16) 6_655 ?
Sn1 K1 3.9731(16) 3_755 ?
Sn1 K1 3.9731(16) 8_455 ?
Ag1 S4 2.489(2) 13_655 ?
Ag1 S4 2.489(2) 12_756 ?
Ag1 S4 2.860(2) 8_455 ?
Ag1 S4 2.860(2) . ?
Ag1 Ag1 3.1238(11) 13_656 ?
Ag1 Ag1 3.1238(11) 13_655 ?
Ag1 K1 3.7480(19) 15_456 ?
Ag1 K1 3.7480(19) 10 ?
Ag1 K1 4.2048(18) 3_755 ?
Ag1 K1 4.2048(18) 6_655 ?
Sn2 S7 2.521(2) . ?
Sn2 S7 2.521(2) 2_665 ?
Sn2 S7 2.526(2) 11_566 ?
Sn2 S7 2.526(2) 12_756 ?
Sn2 Sn2 2.9241(4) 11_566 ?
Sn2 Sn2 2.9242(4) 11_565 ?
Sn2 K1 3.9153(17) 10 ?
Sn2 K1 3.9153(17) 9_765 ?
Sn2 K1 3.9817(18) 4_465 ?
Sn2 K1 3.9817(18) 3_755 ?
Ag2 Ag2 1.089(3) 3_655 ?
Ag2 S7 2.330(3) 2_665 ?
Ag2 S7 2.345(3) 12_756 ?
Ag2 Ag2 2.9243(4) 11_565 ?
Ag2 Ag2 2.9243(4) 11_566 ?
Ag2 S7 2.957(3) 4_465 ?
Ag2 S7 2.968(3) 10 ?
Ag2 Ag2 3.120(2) 9_665 ?
Ag2 Ag2 3.121(2) 9_666 ?
Ag2 K1 3.767(3) 10 ?
Ag2 K1 3.799(3) 4_465 ?
Ag2 K1 4.163(3) 12_756 ?
S4 K1 3.319(2) 3_755 ?
S4 K1 3.357(2) . ?
S4 K1 3.486(2) 10 ?
S4 K1 3.580(2) 3_754 ?
K1 S7 3.350(3) 10_655 ?
K1 S7 3.379(3) 3_754 ?
K1 S7 3.481(3) . ?
K1 S7 3.523(3) 3_755 ?

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
S4 Sn1 S4 118.24(10) 3_755 8_455 ?
S4 Sn1 S4 110.82(10) 3_755 6_655 ?
S4 Sn1 S4 99.88(10) 8_455 6_655 ?
S4 Sn1 S4 99.88(10) 3_755 . ?
S4 Sn1 S4 110.82(10) 8_455 . ?
S4 Sn1 S4 118.24(10) 6_655 . ?
S4 Sn1 K1 56.49(5) 3_755 . ?
S4 Sn1 K1 161.86(6) 8_455 . ?
S4 Sn1 K1 98.08(5) 6_655 . ?
S4 Sn1 K1 57.40(5) . . ?
S4 Sn1 K1 161.86(6) 3_755 6_655 ?
S4 Sn1 K1 56.49(5) 8_455 6_655 ?
S4 Sn1 K1 57.40(5) 6_655 6_655 ?
S4 Sn1 K1 98.08(5) . 6_655 ?
K1 Sn1 K1 134.35(6) . 6_655 ?
S4 Sn1 K1 57.40(5) 3_755 3_755 ?
S4 Sn1 K1 98.08(5) 8_455 3_755 ?
S4 Sn1 K1 161.86(6) 6_655 3_755 ?
S4 Sn1 K1 56.49(5) . 3_755 ?
K1 Sn1 K1 64.13(5) . 3_755 ?
K1 Sn1 K1 137.51(4) 6_655 3_755 ?
S4 Sn1 K1 98.08(5) 3_755 8_455 ?
S4 Sn1 K1 57.40(5) 8_455 8_455 ?
S4 Sn1 K1 56.49(5) 6_655 8_455 ?
S4 Sn1 K1 161.86(6) . 8_455 ?
K1 Sn1 K1 137.51(4) . 8_455 ?
K1 Sn1 K1 64.13(5) 6_655 8_455 ?
K1 Sn1 K1 134.35(6) 3_755 8_455 ?
S4 Ag1 S4 133.96(11) 13_655 12_756 ?
S4 Ag1 S4 104.02(7) 13_655 8_455 ?
S4 Ag1 S4 108.93(5) 12_756 8_455 ?
S4 Ag1 S4 108.93(5) 13_655 . ?
S4 Ag1 S4 104.02(7) 12_756 . ?
S4 Ag1 S4 87.14(10) 8_455 . ?
S4 Ag1 Ag1 140.80(5) 13_655 13_656 ?
S4 Ag1 Ag1 60.01(5) 12_756 13_656 ?
S4 Ag1 Ag1 48.92(5) 8_455 13_656 ?
S4 Ag1 Ag1 98.48(8) . 13_656 ?
S4 Ag1 Ag1 60.01(5) 13_655 13_655 ?
S4 Ag1 Ag1 140.80(5) 12_756 13_655 ?
S4 Ag1 Ag1 98.48(8) 8_455 13_655 ?
S4 Ag1 Ag1 48.92(5) . 13_655 ?
Ag1 Ag1 Ag1 138.81(10) 13_656 13_655 ?
S4 Ag1 K1 66.54(5) 13_655 15_456 ?
S4 Ag1 K1 102.23(5) 12_756 15_456 ?
S4 Ag1 K1 61.97(5) 8_455 15_456 ?
S4 Ag1 K1 144.62(6) . 15_456 ?
Ag1 Ag1 K1 74.84(3) 13_656 15_456 ?
Ag1 Ag1 K1 115.42(3) 13_655 15_456 ?
S4 Ag1 K1 102.23(5) 13_655 10 ?
S4 Ag1 K1 66.54(5) 12_756 10 ?
S4 Ag1 K1 144.62(6) 8_455 10 ?
S4 Ag1 K1 61.97(5) . 10 ?
Ag1 Ag1 K1 115.42(3) 13_656 10 ?
Ag1 Ag1 K1 74.84(3) 13_655 10 ?
K1 Ag1 K1 152.43(6) 15_456 10 ?
S4 Ag1 K1 158.54(5) 13_655 3_755 ?
S4 Ag1 K1 55.93(5) 12_756 3_755 ?
S4 Ag1 K1 86.03(5) 8_455 3_755 ?
S4 Ag1 K1 51.89(5) . 3_755 ?
Ag1 Ag1 K1 59.35(4) 13_656 3_755 ?
Ag1 Ag1 K1 100.17(5) 13_655 3_755 ?
K1 Ag1 K1 134.19(2) 15_456 3_755 ?
K1 Ag1 K1 61.88(3) 10 3_755 ?
S4 Ag1 K1 55.93(5) 13_655 6_655 ?
S4 Ag1 K1 158.54(5) 12_756 6_655 ?
S4 Ag1 K1 51.89(5) 8_455 6_655 ?
S4 Ag1 K1 86.03(5) . 6_655 ?
Ag1 Ag1 K1 100.17(5) 13_656 6_655 ?
Ag1 Ag1 K1 59.35(4) 13_655 6_655 ?
K1 Ag1 K1 61.88(3) 15_456 6_655 ?
K1 Ag1 K1 134.19(2) 10 6_655 ?
K1 Ag1 K1 123.45(5) 3_755 6_655 ?
S7 Sn2 S7 109.36(12) . 2_665 ?
S7 Sn2 S7 114.66(10) . 11_566 ?
S7 Sn2 S7 104.72(10) 2_665 11_566 ?
S7 Sn2 S7 104.72(10) . 12_756 ?
S7 Sn2 S7 114.66(10) 2_665 12_756 ?
S7 Sn2 S7 109.00(12) 11_566 12_756 ?
S7 Sn2 Sn2 125.32(6) . 11_566 ?
S7 Sn2 Sn2 125.32(6) 2_665 11_566 ?
S7 Sn2 Sn2 54.50(6) 11_566 11_566 ?
S7 Sn2 Sn2 54.50(6) 12_756 11_566 ?
S7 Sn2 Sn2 54.68(6) . 11_565 ?
S7 Sn2 Sn2 54.68(6) 2_665 11_565 ?
S7 Sn2 Sn2 125.50(6) 11_566 11_565 ?
S7 Sn2 Sn2 125.50(6) 12_756 11_565 ?
Sn2 Sn2 Sn2 180.0 11_566 11_565 ?
S7 Sn2 K1 58.00(6) . 10 ?
S7 Sn2 K1 97.16(7) 2_665 10 ?
S7 Sn2 K1 158.04(7) 11_566 10 ?
S7 Sn2 K1 58.64(6) 12_756 10 ?
Sn2 Sn2 K1 110.52(4) 11_566 10 ?
Sn2 Sn2 K1 69.48(4) 11_565 10 ?
S7 Sn2 K1 97.16(7) . 9_765 ?
S7 Sn2 K1 58.00(6) 2_665 9_765 ?
S7 Sn2 K1 58.64(6) 11_566 9_765 ?
S7 Sn2 K1 158.04(7) 12_756 9_765 ?
Sn2 Sn2 K1 110.52(4) 11_566 9_765 ?
Sn2 Sn2 K1 69.48(4) 11_565 9_765 ?
K1 Sn2 K1 138.96(7) 10 9_765 ?
S7 Sn2 K1 159.84(7) . 4_465 ?
S7 Sn2 K1 60.78(6) 2_665 4_465 ?
S7 Sn2 K1 56.81(6) 11_566 4_465 ?
S7 Sn2 K1 95.44(7) 12_756 4_465 ?
Sn2 Sn2 K1 67.06(3) 11_566 4_465 ?
Sn2 Sn2 K1 112.94(3) 11_565 4_465 ?
K1 Sn2 K1 137.06(4) 10 4_465 ?
K1 Sn2 K1 62.68(4) 9_765 4_465 ?
S7 Sn2 K1 60.78(6) . 3_755 ?
S7 Sn2 K1 159.84(7) 2_665 3_755 ?
S7 Sn2 K1 95.44(7) 11_566 3_755 ?
S7 Sn2 K1 56.81(6) 12_756 3_755 ?
Sn2 Sn2 K1 67.06(3) 11_566 3_755 ?
Sn2 Sn2 K1 112.94(3) 11_565 3_755 ?
K1 Sn2 K1 62.68(4) 10 3_755 ?
K1 Sn2 K1 137.06(4) 9_765 3_755 ?
K1 Sn2 K1 134.13(7) 4_465 3_755 ?
Ag2 Ag2 S7 114.57(11) 3_655 12_756 ?
S7 Ag2 S7 130.65(13) 2_665 12_756 ?
S7 Ag2 Ag2 51.52(8) 2_665 11_565 ?
S7 Ag2 Ag2 127.83(12) 12_756 11_565 ?
S7 Ag2 Ag2 129.59(12) 2_665 11_566 ?
S7 Ag2 Ag2 51.05(8) 12_756 11_566 ?
S7 Ag2 S7 105.54(13) 2_665 4_465 ?
S7 Ag2 S7 108.94(7) 12_756 4_465 ?
S7 Ag2 S7 109.00(7) 2_665 10 ?
S7 Ag2 S7 104.21(13) 12_756 10 ?
S7 Ag2 S7 91.62(10) 4_465 10 ?
S7 Ag2 Ag2 64.09(8) 2_665 9_665 ?
S7 Ag2 Ag2 136.06(14) 12_756 9_665 ?
S7 Ag2 Ag2 103.12(10) 4_465 9_665 ?
S7 Ag2 Ag2 44.91(7) 10 9_665 ?
S7 Ag2 Ag2 138.02(14) 2_665 9_666 ?
S7 Ag2 Ag2 63.64(8) 12_756 9_666 ?
S7 Ag2 Ag2 45.30(7) 4_465 9_666 ?
S7 Ag2 Ag2 102.20(10) 10 9_666 ?
S7 Ag2 K1 104.93(8) 2_665 10 ?
S7 Ag2 K1 62.08(8) 12_756 10 ?
S7 Ag2 K1 144.27(8) 4_465 10 ?
S7 Ag2 K1 60.87(6) 10 10 ?
S7 Ag2 K1 65.12(8) 2_665 4_465 ?
S7 Ag2 K1 103.68(8) 12_756 4_465 ?
S7 Ag2 K1 60.52(6) 4_465 4_465 ?
S7 Ag2 K1 145.74(8) 10 4_465 ?
K1 Ag2 K1 152.51(7) 10 4_465 ?
S7 Ag2 K1 160.27(9) 2_665 12_756 ?
S7 Ag2 K1 56.73(7) 12_756 12_756 ?
S7 Ag2 K1 85.51(6) 4_465 12_756 ?
S7 Ag2 K1 53.44(6) 10 12_756 ?
K1 Ag2 K1 60.22(6) 10 12_756 ?
K1 Ag2 K1 134.12(4) 4_465 12_756 ?
Sn1 S4 Ag1 99.96(7) . 13_655 ?
Sn1 S4 Ag1 81.02(6) . . ?
Ag1 S4 Ag1 71.07(5) 13_655 . ?
Sn1 S4 K1 86.52(6) . 3_755 ?
Ag1 S4 K1 154.10(9) 13_655 3_755 ?
Ag1 S4 K1 85.42(6) . 3_755 ?
Sn1 S4 K1 85.66(7) . . ?
Ag1 S4 K1 126.84(10) 13_655 . ?
Ag1 S4 K1 159.60(10) . . ?
K1 S4 K1 78.38(8) 3_755 . ?
Sn1 S4 K1 147.43(8) . 10 ?
Ag1 S4 K1 87.80(6) 13_655 10 ?
Ag1 S4 K1 71.63(6) . 10 ?
K1 S4 K1 74.22(5) 3_755 10 ?
K1 S4 K1 114.86(7) . 10 ?
Sn1 S4 K1 141.48(8) . 3_754 ?
Ag1 S4 K1 73.83(6) 13_655 3_754 ?
Ag1 S4 K1 128.91(8) . 3_754 ?
K1 S4 K1 115.89(7) 3_755 3_754 ?
K1 S4 K1 70.20(7) . 3_754 ?
K1 S4 K1 71.08(5) 10 3_754 ?
S4 K1 S7 107.44(7) 3_755 10_655 ?
S4 K1 S4 66.61(8) 3_755 . ?
S7 K1 S4 173.21(10) 10_655 . ?
S4 K1 S7 179.42(7) 3_755 3_754 ?
S7 K1 S7 72.87(7) 10_655 3_754 ?
S4 K1 S7 113.12(9) . 3_754 ?
S4 K1 S7 104.54(8) 3_755 . ?
S7 K1 S7 115.10(8) 10_655 . ?
S4 K1 S7 64.84(6) . . ?
S7 K1 S7 75.71(8) 3_754 . ?
S4 K1 S4 76.66(6) 3_755 10_655 ?
S7 K1 S4 64.85(6) 10_655 10_655 ?
S4 K1 S4 115.38(7) . 10_655 ?
S7 K1 S4 103.08(7) 3_754 10_655 ?
S7 K1 S4 178.68(8) . 10_655 ?
S4 K1 S7 64.75(6) 3_755 3_755 ?
S7 K1 S7 71.06(7) 10_655 3_755 ?
S4 K1 S7 102.84(8) . 3_755 ?
S7 K1 S7 115.84(8) 3_754 3_755 ?
S7 K1 S7 74.23(9) . 3_755 ?
S4 K1 S7 106.88(7) 10_655 3_755 ?
S4 K1 S4 115.89(7) 3_755 3_754 ?
S7 K1 S4 108.61(7) 10_655 3_754 ?
S4 K1 S4 77.52(8) . 3_754 ?
S7 K1 S4 63.53(6) 3_754 3_754 ?
S7 K1 S4 105.50(8) . 3_754 ?
S4 K1 S4 73.38(6) 10_655 3_754 ?
S7 K1 S4 179.37(6) 3_755 3_754 ?
S4 K1 Ag1 79.60(5) 3_755 10_655 ?
S7 K1 Ag1 107.49(6) 10_655 10_655 ?
S4 K1 Ag1 75.19(5) . 10_655 ?
S7 K1 Ag1 99.84(7) 3_754 10_655 ?
S7 K1 Ag1 133.06(7) . 10_655 ?
S4 K1 Ag1 46.40(4) 10_655 10_655 ?
S7 K1 Ag1 140.94(7) 3_755 10_655 ?
S4 K1 Ag1 39.63(4) 3_754 10_655 ?
S4 K1 Ag2 142.69(7) 3_755 10_655 ?
S7 K1 Ag2 73.56(6) 10_655 10_655 ?
S4 K1 Ag2 108.97(6) . 10_655 ?
S7 K1 Ag2 37.83(5) 3_754 10_655 ?
S7 K1 Ag2 48.15(5) . 10_655 ?
S4 K1 Ag2 131.07(6) 10_655 10_655 ?
S7 K1 Ag2 81.47(6) 3_755 10_655 ?
S4 K1 Ag2 97.92(6) 3_754 10_655 ?
Ag1 K1 Ag2 136.82(6) 10_655 10_655 ?
S4 K1 Ag2 98.13(6) 3_755 4_565 ?
S7 K1 Ag2 72.82(6) 10_655 4_565 ?
S4 K1 Ag2 104.24(6) . 4_565 ?
S7 K1 Ag2 82.43(6) 3_754 4_565 ?
S7 K1 Ag2 47.68(5) . 4_565 ?
S4 K1 Ag2 132.92(6) 10_655 4_565 ?
S7 K1 Ag2 36.87(5) 3_755 4_565 ?
S4 K1 Ag2 142.57(6) 3_754 4_565 ?
Ag1 K1 Ag2 177.71(6) 10_655 4_565 ?
S4 K1 Sn2 140.82(6) 3_755 9_765 ?
S7 K1 Sn2 39.65(4) 10_655 9_765 ?
S4 K1 Sn2 143.92(6) . 9_765 ?
S7 K1 Sn2 39.68(5) 3_754 9_765 ?
S7 K1 Sn2 82.42(5) . 9_765 ?
S4 K1 Sn2 97.01(5) 10_655 9_765 ?
S7 K1 Sn2 81.01(6) 3_755 9_765 ?
S4 K1 Sn2 98.40(5) 3_754 9_765 ?
Ag1 K1 Sn2 123.81(5) 10_655 9_765 ?
Sn2 S7 Sn2 70.82(6) . 11_565 ?
Sn2 S7 Ag2 77.01(7) . 4_565 ?
Sn2 S7 Ag2 110.51(9) 11_565 4_565 ?
Sn2 S7 Ag2 109.80(9) . 10_655 ?
Sn2 S7 Ag2 76.70(7) 11_565 10_655 ?
Sn2 S7 K1 82.35(7) . 10 ?
Sn2 S7 K1 84.06(7) 11_565 10 ?
Sn2 S7 K1 146.08(10) . 3_754 ?
Sn2 S7 K1 81.68(7) 11_565 3_754 ?
K1 S7 K1 75.25(7) 10 3_754 ?
Ag2 S7 K1 90.06(9) 2_665 . ?
Ag2 S7 K1 88.99(9) 12_755 . ?
Sn2 S7 K1 142.48(11) . . ?
Sn2 S7 K1 140.08(10) 11_565 . ?
Ag2 S7 K1 71.80(7) 4_565 . ?
Ag2 S7 K1 70.98(7) 10_655 . ?
K1 S7 K1 115.17(8) 10 . ?
K1 S7 K1 71.17(8) 3_754 . ?
Sn2 S7 K1 80.57(7) . 3_755 ?
Sn2 S7 K1 145.61(9) 11_565 3_755 ?
K1 S7 K1 73.36(6) 10 3_755 ?
K1 S7 K1 115.84(8) 3_754 3_755 ?
K1 S7 K1 74.07(7) . 3_755 ?


_refine_diff_density_max         4.888
_refine_diff_density_min         -4.149
_refine_diff_density_rms         0.739


####################################################################### 
# 
# 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 1975752'
_audit_update_record             
;
2020-01-04 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ag8 Rb8 S16 Sn4'
_chemical_formula_weight         2534.44

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'
Rb Rb -0.9393 2.9676 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'

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

_cell_length_a                   11.6787(18)
_cell_length_b                   27.526(4)
_cell_length_c                   5.9472(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1911.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4267
_cell_measurement_theta_min      1.48
_cell_measurement_theta_max      24.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    4.403
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    17.557
_shelx_estimated_absorpt_T_min   0.4502
_shelx_estimated_absorpt_T_max   0.7462
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4502
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS 2014/5'
_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            4267
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.480
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             830
_reflns_number_gt                562
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1592P)²+1.7365P] 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-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00081(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         830
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2114
_refine_ls_wR_factor_gt          0.1830
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.500000 0.750000 0.750000 0.0109(6) Uani 1 4 d S T P . .
Ag1 Ag 0.29678(12) 0.750000 0.250000 0.0310(7) Uani 1 2 d S T P . .
Rb3 Rb 0.37493(6) 0.62514(4) 1.01739(19) 0.0308(6) Uani 1 1 d . . . . .
Sn2 Sn 0.250000 0.500000 0.7533(2) 0.0166(7) Uani 0.5 2 d S T P A 1
Ag2 Ag 0.04568(16) 0.50007(6) 0.7533(2) 0.0343(7) Uani 0.5 1 d . . P A 2
S6 S 0.38160(17) 0.69519(9) 0.5414(4) 0.0156(7) Uani 1 1 d . . . . .
S7 S 0.1315(2) 0.55475(13) 1.0039(5) 0.0416(12) 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
Sn1 S6 2.393(2) . ?
Sn1 S6 2.393(2) 6_565 ?
Sn1 S6 2.393(2) 8_466 ?
Sn1 S6 2.393(2) 3_656 ?
Sn1 Rb3 4.0589(11) 6_565 ?
Sn1 Rb3 4.0589(11) 3_656 ?
Sn1 Rb3 4.0589(11) 8_466 ?
Sn1 Rb3 4.0590(11) . ?
Ag1 S6 2.502(3) . ?
Ag1 S6 2.502(3) 8_465 ?
Ag1 S6 2.855(2) 12_655 ?
Ag1 S6 2.855(2) 13_566 ?
Ag1 Ag1 3.1680(11) 13_565 ?
Ag1 Ag1 3.1680(11) 13_566 ?
Ag1 Rb3 3.8157(13) 8_466 ?
Ag1 Rb3 3.8157(13) 1_554 ?
Ag1 Rb3 4.2852(13) 12_655 ?
Ag1 Rb3 4.2852(13) 13_566 ?
Rb3 S6 3.426(3) . ?
Rb3 S7 3.441(3) . ?
Rb3 S6 3.454(2) 3_656 ?
Rb3 S7 3.483(3) 12_656 ?
Rb3 S6 3.566(2) 12_656 ?
Rb3 S7 3.570(3) 10_657 ?
Rb3 S7 3.617(3) 12_655 ?
Rb3 S6 3.666(3) 1_556 ?
Rb3 Ag2 3.831(2) 12_656 ?
Rb3 Ag2 3.899(2) 2_565 ?
Rb3 Sn2 3.9952(12) 11_566 ?
Sn2 S7 2.527(3) 11_565 ?
Sn2 S7 2.527(3) 12_655 ?
Sn2 S7 2.531(3) . ?
Sn2 S7 2.531(3) 2_565 ?
Sn2 Sn2 2.9736(5) 11_565 ?
Sn2 Sn2 2.9736(5) 11_566 ?
Ag2 Ag2 1.068(4) 3_556 ?
Ag2 S7 2.341(3) 11_565 ?
Ag2 S7 2.343(4) . ?
Ag2 S7 2.940(3) 9_567 ?
Ag2 Ag2 2.9736(5) 11_566 ?
Ag2 Ag2 2.9736(5) 11_565 ?
Ag2 Ag2 3.122(3) 9_567 ?
Ag2 Ag2 3.197(3) 9_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
S6 Sn1 S6 117.56(12) . 6_565 ?
S6 Sn1 S6 109.40(10) . 8_466 ?
S6 Sn1 S6 101.84(12) 6_565 8_466 ?
S6 Sn1 S6 101.84(12) . 3_656 ?
S6 Sn1 S6 109.40(10) 6_565 3_656 ?
S6 Sn1 S6 117.56(12) 8_466 3_656 ?
S6 Sn1 Rb3 160.88(6) . 6_565 ?
S6 Sn1 Rb3 57.40(6) 6_565 6_565 ?
S6 Sn1 Rb3 58.07(5) 8_466 6_565 ?
S6 Sn1 Rb3 97.05(6) 3_656 6_565 ?
S6 Sn1 Rb3 58.07(5) . 3_656 ?
S6 Sn1 Rb3 97.05(6) 6_565 3_656 ?
S6 Sn1 Rb3 160.88(6) 8_466 3_656 ?
S6 Sn1 Rb3 57.40(6) 3_656 3_656 ?
Rb3 Sn1 Rb3 137.82(2) 6_565 3_656 ?
S6 Sn1 Rb3 97.05(6) . 8_466 ?
S6 Sn1 Rb3 58.07(5) 6_565 8_466 ?
S6 Sn1 Rb3 57.40(6) 8_466 8_466 ?
S6 Sn1 Rb3 160.88(6) 3_656 8_466 ?
Rb3 Sn1 Rb3 64.28(3) 6_565 8_466 ?
Rb3 Sn1 Rb3 133.87(3) 3_656 8_466 ?
S6 Sn1 Rb3 57.40(6) . . ?
S6 Sn1 Rb3 160.88(6) 6_565 . ?
S6 Sn1 Rb3 97.05(6) 8_466 . ?
S6 Sn1 Rb3 58.07(5) 3_656 . ?
Rb3 Sn1 Rb3 133.87(3) 6_565 . ?
Rb3 Sn1 Rb3 64.28(3) 3_656 . ?
Rb3 Sn1 Rb3 137.82(2) 8_466 . ?
S6 Ag1 S6 133.36(11) . 8_465 ?
S6 Ag1 S6 105.73(9) . 12_655 ?
S6 Ag1 S6 107.84(6) 8_465 12_655 ?
S6 Ag1 S6 107.84(6) . 13_566 ?
S6 Ag1 S6 105.73(9) 8_465 13_566 ?
S6 Ag1 S6 86.30(10) 12_655 13_566 ?
S6 Ag1 Ag1 141.88(6) . 13_565 ?
S6 Ag1 Ag1 59.09(5) 8_465 13_565 ?
S6 Ag1 Ag1 48.75(6) 12_655 13_565 ?
S6 Ag1 Ag1 98.98(8) 13_566 13_565 ?
S6 Ag1 Ag1 59.09(5) . 13_566 ?
S6 Ag1 Ag1 141.88(6) 8_465 13_566 ?
S6 Ag1 Ag1 98.98(8) 12_655 13_566 ?
S6 Ag1 Ag1 48.75(6) 13_566 13_566 ?
Ag1 Ag1 Ag1 139.65(10) 13_565 13_566 ?
S6 Ag1 Rb3 101.37(6) . 8_466 ?
S6 Ag1 Rb3 67.26(6) 8_465 8_466 ?
S6 Ag1 Rb3 143.89(6) 12_655 8_466 ?
S6 Ag1 Rb3 62.69(5) 13_566 8_466 ?
Ag1 Ag1 Rb3 115.012(16) 13_565 8_466 ?
Ag1 Ag1 Rb3 75.059(19) 13_566 8_466 ?
S6 Ag1 Rb3 67.26(6) . 1_554 ?
S6 Ag1 Rb3 101.37(6) 8_465 1_554 ?
S6 Ag1 Rb3 62.69(5) 12_655 1_554 ?
S6 Ag1 Rb3 143.89(6) 13_566 1_554 ?
Ag1 Ag1 Rb3 75.059(19) 13_565 1_554 ?
Ag1 Ag1 Rb3 115.012(16) 13_566 1_554 ?
Rb3 Ag1 Rb3 152.32(5) 8_466 1_554 ?
S6 Ag1 Rb3 56.26(5) . 12_655 ?
S6 Ag1 Rb3 157.80(6) 8_465 12_655 ?
S6 Ag1 Rb3 52.85(5) 12_655 12_655 ?
S6 Ag1 Rb3 85.48(6) 13_566 12_655 ?
Ag1 Ag1 Rb3 100.77(4) 13_565 12_655 ?
Ag1 Ag1 Rb3 59.35(3) 13_566 12_655 ?
Rb3 Ag1 Rb3 134.414(18) 8_466 12_655 ?
Rb3 Ag1 Rb3 61.58(2) 1_554 12_655 ?
S6 Ag1 Rb3 157.80(6) . 13_566 ?
S6 Ag1 Rb3 56.26(5) 8_465 13_566 ?
S6 Ag1 Rb3 85.48(6) 12_655 13_566 ?
S6 Ag1 Rb3 52.85(5) 13_566 13_566 ?
Ag1 Ag1 Rb3 59.35(3) 13_565 13_566 ?
Ag1 Ag1 Rb3 100.77(4) 13_566 13_566 ?
Rb3 Ag1 Rb3 61.58(2) 8_466 13_566 ?
Rb3 Ag1 Rb3 134.414(18) 1_554 13_566 ?
Rb3 Ag1 Rb3 124.19(4) 12_655 13_566 ?
S6 Rb3 S7 108.45(7) . . ?
S6 Rb3 S6 65.37(7) . 3_656 ?
S7 Rb3 S6 172.85(7) . 3_656 ?
S6 Rb3 S7 179.53(7) . 12_656 ?
S7 Rb3 S7 71.84(7) . 12_656 ?
S6 Rb3 S7 114.36(7) 3_656 12_656 ?
S6 Rb3 S6 75.39(6) . 12_656 ?
S7 Rb3 S6 67.13(7) . 12_656 ?
S6 Rb3 S6 113.19(7) 3_656 12_656 ?
S7 Rb3 S6 104.44(7) 12_656 12_656 ?
S6 Rb3 S7 104.90(7) . 10_657 ?
S7 Rb3 S7 112.77(10) . 10_657 ?
S6 Rb3 S7 66.95(7) 3_656 10_657 ?
S7 Rb3 S7 75.27(9) 12_656 10_657 ?
S6 Rb3 S7 179.71(7) 12_656 10_657 ?
S6 Rb3 S7 66.70(7) . 12_655 ?
S7 Rb3 S7 70.22(7) . 12_655 ?
S6 Rb3 S7 103.33(7) 3_656 12_655 ?
S7 Rb3 S7 113.76(10) 12_656 12_655 ?
S6 Rb3 S7 107.83(6) 12_656 12_655 ?
S7 Rb3 S7 72.35(9) 10_657 12_655 ?
S6 Rb3 S6 113.94(7) . 1_556 ?
S7 Rb3 S6 109.48(7) . 1_556 ?
S6 Rb3 S6 76.99(7) 3_656 1_556 ?
S7 Rb3 S6 65.59(8) 12_656 1_556 ?
S6 Rb3 S6 72.50(6) 12_656 1_556 ?
S7 Rb3 S6 107.33(7) 10_657 1_556 ?
S7 Rb3 S6 179.35(7) 12_655 1_556 ?
S6 Rb3 Ag1 78.34(5) . 1_556 ?
S7 Rb3 Ag1 108.54(6) . 1_556 ?
S6 Rb3 Ag1 74.38(5) 3_656 1_556 ?
S7 Rb3 Ag1 101.23(6) 12_656 1_556 ?
S6 Rb3 Ag1 45.36(4) 12_656 1_556 ?
S7 Rb3 Ag1 134.62(6) 10_657 1_556 ?
S7 Rb3 Ag1 141.59(6) 12_655 1_556 ?
S6 Rb3 Ag1 39.01(4) 1_556 1_556 ?
S6 Rb3 Ag2 143.40(5) . 12_656 ?
S7 Rb3 Ag2 72.70(6) . 12_656 ?
S6 Rb3 Ag2 109.85(5) 3_656 12_656 ?
S7 Rb3 Ag2 36.98(6) 12_656 12_656 ?
S6 Rb3 Ag2 132.42(5) 12_656 12_656 ?
S7 Rb3 Ag2 47.34(6) 10_657 12_656 ?
S7 Rb3 Ag2 80.38(6) 12_655 12_656 ?
S6 Rb3 Ag2 98.98(5) 1_556 12_656 ?
Ag1 Rb3 Ag2 137.26(4) 1_556 12_656 ?
S6 Rb3 Ag2 99.17(5) . 2_565 ?
S7 Rb3 Ag2 71.91(6) . 2_565 ?
S6 Rb3 Ag2 104.89(5) 3_656 2_565 ?
S7 Rb3 Ag2 81.26(7) 12_656 2_565 ?
S6 Rb3 Ag2 133.95(5) 12_656 2_565 ?
S7 Rb3 Ag2 46.09(6) 10_657 2_565 ?
S7 Rb3 Ag2 36.05(6) 12_655 2_565 ?
S6 Rb3 Ag2 143.35(5) 1_556 2_565 ?
Ag1 Rb3 Ag2 177.50(4) 1_556 2_565 ?
S6 Rb3 Sn2 141.61(5) . 11_566 ?
S7 Rb3 Sn2 38.84(5) . 11_566 ?
S6 Rb3 Sn2 144.85(5) 3_656 11_566 ?
S7 Rb3 Sn2 38.81(6) 12_656 11_566 ?
S6 Rb3 Sn2 98.36(4) 12_656 11_566 ?
S7 Rb3 Sn2 81.44(6) 10_657 11_566 ?
S7 Rb3 Sn2 80.05(6) 12_655 11_566 ?
S6 Rb3 Sn2 99.36(5) 1_556 11_566 ?
Ag1 Rb3 Sn2 124.19(3) 1_556 11_566 ?
S7 Sn2 S7 108.12(15) 11_565 12_655 ?
S7 Sn2 S7 113.65(12) 11_565 . ?
S7 Sn2 S7 106.85(14) 12_655 . ?
S7 Sn2 S7 106.85(14) 11_565 2_565 ?
S7 Sn2 S7 113.65(12) 12_655 2_565 ?
S7 Sn2 S7 107.86(15) . 2_565 ?
S7 Sn2 Sn2 54.06(7) 11_565 11_565 ?
S7 Sn2 Sn2 54.06(7) 12_655 11_565 ?
S7 Sn2 Sn2 126.07(7) . 11_565 ?
S7 Sn2 Sn2 126.07(7) 2_565 11_565 ?
S7 Sn2 Sn2 125.94(7) 11_565 11_566 ?
S7 Sn2 Sn2 125.94(7) 12_655 11_566 ?
S7 Sn2 Sn2 53.93(7) . 11_566 ?
S7 Sn2 Sn2 53.93(7) 2_565 11_566 ?
Sn2 Sn2 Sn2 180.0 11_565 11_566 ?
S7 Sn2 Rb3 58.65(7) 11_565 11_565 ?
S7 Sn2 Rb3 96.20(8) 12_655 11_565 ?
S7 Sn2 Rb3 156.88(8) . 11_565 ?
S7 Sn2 Rb3 59.59(7) 2_565 11_565 ?
Sn2 Sn2 Rb3 69.44(2) 11_565 11_565 ?
Sn2 Sn2 Rb3 110.56(2) 11_566 11_565 ?
S7 Sn2 Rb3 96.20(8) 11_565 12_655 ?
S7 Sn2 Rb3 58.65(7) 12_655 12_655 ?
S7 Sn2 Rb3 59.59(7) . 12_655 ?
S7 Sn2 Rb3 156.88(8) 2_565 12_655 ?
Sn2 Sn2 Rb3 69.44(2) 11_565 12_655 ?
Sn2 Sn2 Rb3 110.56(2) 11_566 12_655 ?
Rb3 Sn2 Rb3 138.88(5) 11_565 12_655 ?
S7 Sn2 Rb3 158.50(8) 11_565 . ?
S7 Sn2 Rb3 61.57(8) 12_655 . ?
S7 Sn2 Rb3 57.54(7) . . ?
S7 Sn2 Rb3 94.64(8) 2_565 . ?
Sn2 Sn2 Rb3 112.77(2) 11_565 . ?
Sn2 Sn2 Rb3 67.23(2) 11_566 . ?
Rb3 Sn2 Rb3 137.44(2) 11_565 . ?
Rb3 Sn2 Rb3 62.31(2) 12_655 . ?
S7 Sn2 Rb3 61.57(8) 11_565 2_565 ?
S7 Sn2 Rb3 158.50(8) 12_655 2_565 ?
S7 Sn2 Rb3 94.64(8) . 2_565 ?
S7 Sn2 Rb3 57.54(7) 2_565 2_565 ?
Sn2 Sn2 Rb3 112.77(2) 11_565 2_565 ?
Sn2 Sn2 Rb3 67.23(2) 11_566 2_565 ?
Rb3 Sn2 Rb3 62.31(2) 11_565 2_565 ?
Rb3 Sn2 Rb3 137.44(2) 12_655 2_565 ?
Rb3 Sn2 Rb3 134.45(4) . 2_565 ?
Ag2 Ag2 S7 116.81(12) 3_556 . ?
S7 Ag2 S7 129.33(14) 11_565 . ?
S7 Ag2 S7 106.35(15) 11_565 9_567 ?
S7 Ag2 S7 108.57(9) . 9_567 ?
S7 Ag2 Ag2 129.25(11) 11_565 11_566 ?
S7 Ag2 Ag2 50.57(9) . 11_566 ?
S7 Ag2 Ag2 60.54(7) 9_567 11_566 ?
S7 Ag2 Ag2 50.62(9) 11_565 11_565 ?
S7 Ag2 Ag2 129.56(11) . 11_565 ?
S7 Ag2 Ag2 119.37(8) 9_567 11_565 ?
S7 Ag2 Ag2 137.81(13) 11_565 9_567 ?
S7 Ag2 Ag2 63.21(9) . 9_567 ?
S7 Ag2 Ag2 45.36(8) 9_567 9_567 ?
S7 Ag2 Ag2 62.93(9) 11_565 9_566 ?
S7 Ag2 Ag2 137.99(12) . 9_566 ?
S7 Ag2 Ag2 103.14(10) 9_567 9_566 ?
S7 Ag2 Rb3 104.09(10) 11_565 12_655 ?
S7 Ag2 Rb3 63.40(9) . 12_655 ?
S7 Ag2 Rb3 144.23(9) 9_567 12_655 ?
S7 Ag2 Rb3 65.40(9) 11_565 2_565 ?
S7 Ag2 Rb3 102.12(9) . 2_565 ?
S7 Ag2 Rb3 61.05(7) 9_567 2_565 ?
Rb3 Ag2 Rb3 152.15(6) 12_655 2_565 ?
S7 Ag2 Rb3 159.38(10) 11_565 10_557 ?
S7 Ag2 Rb3 58.05(8) . 10_557 ?
S7 Ag2 Rb3 85.83(8) 9_567 10_557 ?
Rb3 Ag2 Rb3 59.87(4) 12_655 10_557 ?
Rb3 Ag2 Rb3 134.89(4) 2_565 10_557 ?
S7 Ag2 Rb3 56.23(8) 11_565 4_466 ?
S7 Ag2 Rb3 162.25(10) . 4_466 ?
S7 Ag2 Rb3 56.32(7) 9_567 4_466 ?
Rb3 Ag2 Rb3 134.11(4) 12_655 4_466 ?
Rb3 Ag2 Rb3 63.39(4) 2_565 4_466 ?
Rb3 Ag2 Rb3 123.93(5) 10_557 4_466 ?
Sn1 S6 Ag1 101.99(9) . . ?
Sn1 S6 Ag1 82.15(7) . 13_566 ?
Ag1 S6 Ag1 72.16(6) . 13_566 ?
Sn1 S6 Rb3 86.55(7) . . ?
Ag1 S6 Rb3 154.51(8) . . ?
Ag1 S6 Rb3 85.52(6) 13_566 . ?
Sn1 S6 Rb3 85.91(6) . 3_656 ?
Ag1 S6 Rb3 126.33(9) . 3_656 ?
Ag1 S6 Rb3 160.00(10) 13_566 3_656 ?
Rb3 S6 Rb3 77.77(6) . 3_656 ?
Sn1 S6 Rb3 147.91(9) . 12_655 ?
Ag1 S6 Rb3 88.03(6) . 12_655 ?
Ag1 S6 Rb3 71.95(5) 13_566 12_655 ?
Rb3 S6 Rb3 73.12(5) . 12_655 ?
Rb3 S6 Rb3 112.69(7) 3_656 12_655 ?
Sn1 S6 Rb3 141.68(8) . 1_554 ?
Ag1 S6 Rb3 73.73(6) . 1_554 ?
Ag1 S6 Rb3 129.18(7) 13_566 1_554 ?
Rb3 S6 Rb3 113.95(7) . 1_554 ?
Rb3 S6 Rb3 68.75(5) 3_656 1_554 ?
Rb3 S6 Rb3 70.34(5) 12_655 1_554 ?
Ag2 S7 Ag2 78.81(11) 11_566 . ?
Sn2 S7 Sn2 72.01(8) 11_566 . ?
Sn2 S7 Ag2 77.94(9) 11_566 9_567 ?
Sn2 S7 Ag2 111.61(13) . 9_567 ?
Ag2 S7 Rb3 134.57(12) 11_566 . ?
Ag2 S7 Rb3 136.87(12) . . ?
Sn2 S7 Rb3 82.51(7) 11_566 . ?
Sn2 S7 Rb3 84.10(7) . . ?
Ag2 S7 Rb3 149.21(11) 9_567 . ?
Sn2 S7 Rb3 146.21(10) 11_566 12_655 ?
Sn2 S7 Rb3 81.60(8) . 12_655 ?
Rb3 S7 Rb3 73.98(7) . 12_655 ?
Sn2 S7 Rb3 143.51(11) 11_566 10_557 ?
Sn2 S7 Rb3 139.55(12) . 10_557 ?
Rb3 S7 Rb3 112.87(10) . 10_557 ?
Rb3 S7 Rb3 69.55(7) 12_655 10_557 ?
Sn2 S7 Rb3 80.52(8) 11_566 12_656 ?
Sn2 S7 Rb3 145.82(10) . 12_656 ?
Rb3 S7 Rb3 72.30(7) . 12_656 ?
Rb3 S7 Rb3 113.76(10) 12_655 12_656 ?
Rb3 S7 Rb3 73.85(7) 10_557 12_656 ?

_refine_diff_density_max         3.098
_refine_diff_density_min         -2.625
_refine_diff_density_rms         0.596


_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71073   11.657   27.468    5.937   89.976   90.001   89.942
;
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2004933'
_audit_update_record             
;
2020-05-20 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'K2 S5 Sn2'
_chemical_formula_weight         475.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'

_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                   11.100(5)
_cell_length_b                   7.819(4)
_cell_length_c                   11.543(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.248(5)
_cell_angle_gamma                90
_cell_volume                     951.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2491
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.322
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    7.138
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1429
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_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            2215
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.244
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_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 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             825
_reflns_number_gt                801
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1111P)²+1.2604P] 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-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0172(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         825
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1488
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_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
Sn01 Sn 0.59423(4) 0.34615(6) 0.44161(4) 0.0129(5) Uani 1 1 d . . . . .
K002 K 0.7200(2) 0.1667(2) 0.81740(16) 0.0291(6) Uani 1 1 d . . . . .
S003 S 0.80379(16) 0.4488(2) 0.46196(15) 0.0160(6) Uani 1 1 d . . . . .
S004 S 0.500000 0.1854(4) 0.250000 0.0186(7) Uani 1 2 d S T P . .
S005 S 0.5169(2) 0.3655(3) 0.61596(17) 0.0206(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
Sn01 S003 2.402(2) . ?
Sn01 S005 2.428(2) . ?
Sn01 S004 2.4735(17) . ?
Sn01 S005 2.556(2) 5_666 ?
Sn01 S003 2.655(2) 7_656 ?
Sn01 K002 3.832(2) 4_656 ?
Sn01 K002 3.949(3) 8_455 ?
Sn01 K002 4.131(2) 7_656 ?
K002 S005 3.102(3) . ?
K002 S003 3.144(3) 4_646 ?
K002 S003 3.279(3) 7_656 ?
K002 S005 3.345(3) 2_656 ?
K002 S003 3.423(3) 6_566 ?
K002 S004 3.600(3) 5_656 ?
K002 S004 3.622(3) 7_656 ?
K002 S005 3.642(3) 4_646 ?
K002 K002 4.261(4) 7_657 ?

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
S003 Sn01 S005 118.77(7) . . ?
S003 Sn01 S004 112.50(5) . . ?
S005 Sn01 S004 127.79(7) . . ?
S003 Sn01 S005 95.99(7) . 5_666 ?
S005 Sn01 S005 83.88(7) . 5_666 ?
S004 Sn01 S005 100.45(8) . 5_666 ?
S003 Sn01 S003 88.65(6) . 7_656 ?
S005 Sn01 S003 85.51(6) . 7_656 ?
S004 Sn01 S003 86.49(7) . 7_656 ?
S005 Sn01 S003 169.38(6) 5_666 7_656 ?
S003 Sn01 K002 54.96(5) . 4_656 ?
S005 Sn01 K002 66.86(7) . 4_656 ?
S004 Sn01 K002 164.25(5) . 4_656 ?
S005 Sn01 K002 73.61(6) 5_666 4_656 ?
S003 Sn01 K002 101.65(6) 7_656 4_656 ?
S003 Sn01 K002 157.02(5) . 8_455 ?
S005 Sn01 K002 72.40(6) . 8_455 ?
S004 Sn01 K002 63.90(3) . 8_455 ?
S005 Sn01 K002 63.96(6) 5_666 8_455 ?
S003 Sn01 K002 113.08(5) 7_656 8_455 ?
K002 Sn01 K002 123.10(3) 4_656 8_455 ?
S003 Sn01 K002 52.50(5) . 7_656 ?
S005 Sn01 K002 171.10(6) . 7_656 ?
S004 Sn01 K002 60.50(5) . 7_656 ?
S005 Sn01 K002 98.22(5) 5_666 7_656 ?
S003 Sn01 K002 92.19(5) 7_656 7_656 ?
K002 Sn01 K002 105.32(5) 4_656 7_656 ?
K002 Sn01 K002 116.32(4) 8_455 7_656 ?
S005 K002 S003 130.79(8) . 4_646 ?
S005 K002 S003 65.48(6) . 7_656 ?
S003 K002 S003 130.25(7) 4_646 7_656 ?
S005 K002 S005 60.03(7) . 2_656 ?
S003 K002 S005 78.12(7) 4_646 2_656 ?
S003 K002 S005 121.82(7) 7_656 2_656 ?
S005 K002 S003 87.03(7) . 6_566 ?
S003 K002 S003 99.21(7) 4_646 6_566 ?
S003 K002 S003 130.34(7) 7_656 6_566 ?
S005 K002 S003 65.98(6) 2_656 6_566 ?
S005 K002 S004 86.36(7) . 5_656 ?
S003 K002 S004 62.43(5) 4_646 5_656 ?
S003 K002 S004 74.72(5) 7_656 5_656 ?
S005 K002 S004 82.89(7) 2_656 5_656 ?
S003 K002 S004 147.09(7) 6_566 5_656 ?
S005 K002 S004 98.64(7) . 7_656 ?
S003 K002 S004 129.98(7) 4_646 7_656 ?
S003 K002 S004 71.75(5) 7_656 7_656 ?
S005 K002 S004 133.66(8) 2_656 7_656 ?
S003 K002 S004 72.77(6) 6_566 7_656 ?
S004 K002 S004 140.13(8) 5_656 7_656 ?
S005 K002 S005 145.99(7) . 4_646 ?
S003 K002 S005 75.14(6) 4_646 4_646 ?
S003 K002 S005 80.90(6) 7_656 4_646 ?
S005 K002 S005 152.64(8) 2_656 4_646 ?
S003 K002 S005 112.80(8) 6_566 4_646 ?
S004 K002 S005 89.77(7) 5_656 4_646 ?
S004 K002 S005 64.30(7) 7_656 4_646 ?
S005 K002 Sn01 166.31(8) . 4_646 ?
S003 K002 Sn01 38.72(4) 4_646 4_646 ?
S003 K002 Sn01 113.15(7) 7_656 4_646 ?
S005 K002 Sn01 114.84(7) 2_656 4_646 ?
S003 K002 Sn01 102.61(7) 6_566 4_646 ?
S004 K002 Sn01 80.27(5) 5_656 4_646 ?
S004 K002 Sn01 93.54(6) 7_656 4_646 ?
S005 K002 Sn01 37.80(4) 4_646 4_646 ?
S005 K002 Sn01 136.06(7) . 8_556 ?
S003 K002 Sn01 92.16(5) 4_646 8_556 ?
S003 K002 Sn01 95.83(6) 7_656 8_556 ?
S005 K002 Sn01 137.88(7) 2_656 8_556 ?
S003 K002 Sn01 75.58(5) 6_566 8_556 ?
S004 K002 Sn01 128.63(6) 5_656 8_556 ?
S004 K002 Sn01 37.83(4) 7_656 8_556 ?
S005 K002 Sn01 39.09(4) 4_646 8_556 ?
Sn01 K002 Sn01 56.90(3) 4_646 8_556 ?
S005 K002 Sn01 83.11(6) . 7_656 ?
S003 K002 Sn01 139.53(7) 4_646 7_656 ?
S003 K002 Sn01 35.53(4) 7_656 7_656 ?
S005 K002 Sn01 141.66(6) 2_656 7_656 ?
S003 K002 Sn01 104.67(6) 6_566 7_656 ?
S004 K002 Sn01 106.47(5) 5_656 7_656 ?
S004 K002 Sn01 36.47(3) 7_656 7_656 ?
S005 K002 Sn01 65.67(5) 4_646 7_656 ?
Sn01 K002 Sn01 103.43(5) 4_646 7_656 ?
Sn01 K002 Sn01 63.60(4) 8_556 7_656 ?
S005 K002 K002 116.13(8) . 7_657 ?
S003 K002 K002 52.47(6) 4_646 7_657 ?
S003 K002 K002 175.41(10) 7_656 7_657 ?
S005 K002 K002 61.38(6) 2_656 7_657 ?
S003 K002 K002 46.75(5) 6_566 7_657 ?
S004 K002 K002 109.44(7) 5_656 7_657 ?
S004 K002 K002 103.66(8) 7_656 7_657 ?
S005 K002 K002 97.01(7) 4_646 7_657 ?
Sn01 K002 K002 66.40(5) 4_646 7_657 ?
Sn01 K002 K002 80.08(6) 8_556 7_657 ?
Sn01 K002 K002 139.89(9) 7_656 7_657 ?
Sn01 S003 Sn01 91.35(6) . 7_656 ?
Sn01 S003 K002 86.32(6) . 4_656 ?
Sn01 S003 K002 105.32(7) 7_656 4_656 ?
Sn01 S003 K002 91.98(6) . 7_656 ?
Sn01 S003 K002 93.76(6) 7_656 7_656 ?
K002 S003 K002 160.88(7) 4_656 7_656 ?
Sn01 S003 K002 97.97(7) . 6_565 ?
Sn01 S003 K002 169.22(7) 7_656 6_565 ?
K002 S003 K002 80.79(7) 4_656 6_565 ?
K002 S003 K002 80.59(5) 7_656 6_565 ?
Sn01 S004 Sn01 118.90(12) 2_655 . ?
Sn01 S004 K002 97.31(5) 2_655 5_656 ?
Sn01 S004 K002 130.56(5) . 5_656 ?
Sn01 S004 K002 130.56(5) 2_655 6 ?
Sn01 S004 K002 97.31(5) . 6 ?
K002 S004 K002 80.22(9) 5_656 6 ?
Sn01 S004 K002 78.27(5) 2_655 7_656 ?
Sn01 S004 K002 83.04(6) . 7_656 ?
K002 S004 K002 140.13(8) 5_656 7_656 ?
K002 S004 K002 73.79(4) 6 7_656 ?
Sn01 S004 K002 83.04(6) 2_655 8_455 ?
Sn01 S004 K002 78.27(5) . 8_455 ?
K002 S004 K002 73.79(4) 5_656 8_455 ?
K002 S004 K002 140.13(8) 6 8_455 ?
K002 S004 K002 142.76(11) 7_656 8_455 ?
Sn01 S005 Sn01 96.12(7) . 5_666 ?
Sn01 S005 K002 103.15(8) . . ?
Sn01 S005 K002 144.60(9) 5_666 . ?
Sn01 S005 K002 132.02(9) . 2_656 ?
Sn01 S005 K002 96.87(8) 5_666 2_656 ?
K002 S005 K002 91.95(9) . 2_656 ?
Sn01 S005 K002 75.34(7) . 4_656 ?
Sn01 S005 K002 76.95(7) 5_666 4_656 ?
K002 S005 K002 79.58(6) . 4_656 ?
K002 S005 K002 152.64(8) 2_656 4_656 ?

_refine_diff_density_max         3.038
_refine_diff_density_min         -3.275
_refine_diff_density_rms         0.432




