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

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 2056913'
loop_
_audit_author_name
_audit_author_address
'Sheng-Ping Guo'
;Yangzhou University
China
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag Ga6 Rb S10'
_chemical_formula_sum            'Ag Ga6 Rb S10'
_chemical_formula_weight         932.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Ga Ga 0.2307 1.6083 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   16.823(2)
_cell_length_b                   6.4449(9)
_cell_length_c                   16.163(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.306(4)
_cell_angle_gamma                90
_cell_volume                     1632.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8368
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      32.98
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.136
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.4043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.793
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.599
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2601
_reflns_number_total             2663
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.252
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.012(9)
_refine_ls_extinction_coef       0.00571(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2663
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0416
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.988(10)
 0.012(10)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb Rb 0.31103(5) 0.69363(10) 0.35313(6) 0.03012(19) Uani 1 1 d . . . . .
Ag Ag 0.58127(4) 0.17427(7) 0.18309(4) 0.02161(19) Uani 1 1 d . . . . .
Ga1 Ga 0.05260(5) 0.15987(9) 0.28237(5) 0.00911(18) Uani 1 1 d . . . . .
Ga2 Ga 0.13624(7) 0.16606(9) 0.10450(7) 0.00931(18) Uani 1 1 d . . . . .
Ga3 Ga 0.18758(5) 0.31898(10) 0.51011(5) 0.0091(2) Uani 1 1 d . . . . .
Ga4 Ga 0.36533(6) 0.31425(9) 0.15098(6) 0.0095(2) Uani 1 1 d . . . . .
Ga5 Ga 0.40263(5) 0.17151(10) 0.55362(5) 0.0094(2) Uani 1 1 d . . . . .
Ga6 Ga 0.50337(5) 0.17865(11) 0.36993(6) 0.0093(2) Uani 1 1 d . . . . .
S1 S 0.00000(11) 0.1680(2) 0.00000(11) 0.0089(3) Uani 1 1 d . . . . .
S2 S 0.04699(11) 0.33562(19) 0.40633(11) 0.0081(3) Uani 1 1 d . . . . .
S3 S 0.14468(12) 0.3176(2) 0.23230(12) 0.0107(4) Uani 1 1 d . . . . .
S4 S 0.19304(12) 0.1542(2) 0.63448(13) 0.0110(4) Uani 1 1 d . . . . .
S5 S 0.22563(10) 0.3382(2) 0.04867(11) 0.0090(4) Uani 1 1 d . . . . .
S6 S 0.27740(11) 0.2232(2) 0.44431(11) 0.0133(3) Uani 1 1 d . . . . .
S7 S 0.36714(12) 0.1829(2) 0.27898(12) 0.0141(4) Uani 1 1 d . . . . .
S8 S 0.41253(11) 0.6594(2) 0.18343(12) 0.0090(4) Uani 1 1 d . . . . .
S9 S 0.43484(12) 0.1707(2) 0.06947(11) 0.0114(4) Uani 1 1 d . . . . .
S10 S 0.60303(10) 0.3435(2) 0.33334(11) 0.0107(4) 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
Rb Ag 3.8457(12) 3_455 ?
Rb S2 3.8540(19) 3 ?
Rb S3 3.6805(19) . ?
Rb S4 3.506(2) 2_564 ?
Rb S5 3.9237(18) 2_565 ?
Rb S6 3.8400(17) 1_565 ?
Rb S6 3.5060(17) . ?
Rb S7 3.6187(16) 1_565 ?
Rb S7 3.7393(17) . ?
Rb S8 3.727(2) . ?
Rb S9 3.4696(19) 2_565 ?
Rb S10 3.5308(18) 3_455 ?
Ag Rb 3.8457(12) 3_545 ?
Ag S3 2.5372(16) 3_545 ?
Ag S4 2.5392(19) 4_554 ?
Ag S9 2.481(2) . ?
Ag S10 2.5643(18) . ?
Ga1 S2 2.3332(17) . ?
Ga1 S3 2.2360(18) . ?
Ga1 S8 2.318(2) 3_445 ?
Ga1 S10 2.2466(15) 3_445 ?
Ga2 S1 2.301(2) . ?
Ga2 S3 2.242(2) . ?
Ga2 S4 2.2523(16) 2_554 ?
Ga2 S5 2.301(2) . ?
Ga3 S2 2.3528(19) . ?
Ga3 S4 2.246(2) . ?
Ga3 S5 2.3215(16) 2_565 ?
Ga3 S6 2.2279(19) . ?
Ga4 S5 2.336(2) . ?
Ga4 S7 2.2252(18) . ?
Ga4 S8 2.3561(17) . ?
Ga4 S9 2.2536(18) . ?
Ga5 S1 2.3528(19) 4 ?
Ga5 S6 2.2284(19) . ?
Ga5 S8 2.3160(18) 2_565 ?
Ga5 S9 2.2633(16) 2 ?
Ga6 S1 2.3422(18) 4 ?
Ga6 S2 2.3364(16) 3_545 ?
Ga6 S7 2.228(2) . ?
Ga6 S10 2.2385(18) . ?
S1 Rb 3.9612(19) 4_454 ?
S1 Ga5 2.3527(19) 4_454 ?
S1 Ga6 2.3422(18) 4_454 ?
S2 Rb 3.8541(19) 3_445 ?
S2 Ga6 2.3364(16) 3_455 ?
S3 Ag 2.5372(16) 3_455 ?
S4 Rb 3.506(2) 2_565 ?
S4 Ag 2.5393(19) 4_455 ?
S4 Ga2 2.2523(16) 2 ?
S5 Rb 3.9238(18) 2_564 ?
S5 Ga3 2.3215(16) 2_564 ?
S6 Rb 3.8399(17) 1_545 ?
S7 Rb 3.6186(16) 1_545 ?
S8 Ga1 2.318(2) 3 ?
S8 Ga5 2.3160(18) 2_564 ?
S9 Rb 3.4696(19) 2_564 ?
S9 Ga5 2.2633(16) 2_554 ?
S10 Rb 3.5307(18) 3_545 ?
S10 Ga1 2.2465(15) 3 ?

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
Ag Rb S2 148.59(4) 3_455 3 ?
Ag Rb S5 90.39(3) 3_455 2_565 ?
S2 Rb S5 118.79(4) 3 2_565 ?
S3 Rb Ag 39.32(3) . 3_455 ?
S3 Rb S2 142.90(4) . 3 ?
S3 Rb S5 87.86(4) . 2_565 ?
S3 Rb S6 126.81(4) . 1_565 ?
S3 Rb S7 58.82(4) . . ?
S3 Rb S8 91.94(4) . . ?
S4 Rb Ag 40.08(3) 2_564 3_455 ?
S4 Rb S2 108.57(4) 2_564 3 ?
S4 Rb S3 66.82(4) 2_564 . ?
S4 Rb S5 125.99(5) 2_564 2_565 ?
S4 Rb S6 91.72(4) 2_564 1_565 ?
S4 Rb S6 123.15(4) 2_564 . ?
S4 Rb S7 92.26(4) 2_564 . ?
S4 Rb S7 62.79(4) 2_564 1_565 ?
S4 Rb S8 61.17(4) 2_564 . ?
S4 Rb S10 69.68(4) 2_564 3_455 ?
S6 Rb Ag 93.05(3) 1_565 3_455 ?
S6 Rb Ag 89.92(3) . 3_455 ?
S6 Rb S2 114.96(4) . 3 ?
S6 Rb S2 89.24(4) 1_565 3 ?
S6 Rb S3 56.35(4) . . ?
S6 Rb S5 56.90(3) . 2_565 ?
S6 Rb S5 65.74(3) 1_565 2_565 ?
S6 Rb S6 122.58(5) . 1_565 ?
S6 Rb S7 173.87(5) . 1_565 ?
S6 Rb S7 58.10(4) . . ?
S6 Rb S8 116.44(4) . . ?
S6 Rb S10 88.21(4) . 3_455 ?
S7 Rb Ag 92.73(3) . 3_455 ?
S7 Rb Ag 96.14(4) 1_565 3_455 ?
S7 Rb S2 85.47(4) . 3 ?
S7 Rb S2 59.70(4) 1_565 3 ?
S7 Rb S3 129.61(5) 1_565 . ?
S7 Rb S5 114.90(4) . 2_565 ?
S7 Rb S5 121.89(4) 1_565 2_565 ?
S7 Rb S6 56.30(4) 1_565 1_565 ?
S7 Rb S6 174.19(4) . 1_565 ?
S7 Rb S7 122.30(5) 1_565 . ?
S7 Rb S8 64.12(4) 1_565 . ?
S8 Rb Ag 94.73(4) . 3_455 ?
S8 Rb S2 57.87(4) . 3 ?
S8 Rb S5 171.67(4) . 2_565 ?
S8 Rb S6 120.39(4) . 1_565 ?
S8 Rb S7 58.37(3) . . ?
S9 Rb Ag 143.89(4) 2_565 3_455 ?
S9 Rb S2 61.50(4) 2_565 3 ?
S9 Rb S3 139.73(4) 2_565 . ?
S9 Rb S4 149.10(4) 2_565 2_564 ?
S9 Rb S5 57.50(4) 2_565 2_565 ?
S9 Rb S6 60.49(4) 2_565 1_565 ?
S9 Rb S6 85.63(4) 2_565 . ?
S9 Rb S7 114.57(4) 2_565 . ?
S9 Rb S7 88.90(4) 2_565 1_565 ?
S9 Rb S8 119.27(4) 2_565 . ?
S9 Rb S10 103.57(5) 2_565 3_455 ?
S10 Rb Ag 40.40(3) 3_455 3_455 ?
S10 Rb S2 149.51(4) 3_455 3 ?
S10 Rb S3 66.09(4) 3_455 . ?
S10 Rb S5 56.39(4) 3_455 2_565 ?
S10 Rb S6 60.80(4) 3_455 1_565 ?
S10 Rb S7 95.78(4) 3_455 1_565 ?
S10 Rb S7 124.69(4) 3_455 . ?
S10 Rb S8 130.81(5) 3_455 . ?
S3 Ag Rb 66.82(5) 3_545 3_545 ?
S3 Ag S4 102.53(6) 3_545 4_554 ?
S3 Ag S10 100.92(6) 3_545 . ?
S4 Ag Rb 62.74(5) 4_554 3_545 ?
S4 Ag S10 103.94(6) 4_554 . ?
S9 Ag Rb 177.73(5) . 3_545 ?
S9 Ag S3 114.52(6) . 3_545 ?
S9 Ag S4 115.01(7) . 4_554 ?
S9 Ag S10 117.82(6) . . ?
S10 Ag Rb 63.18(4) . 3_545 ?
S3 Ga1 S2 109.85(6) . . ?
S3 Ga1 S8 114.54(7) . 3_445 ?
S3 Ga1 S10 109.05(7) . 3_445 ?
S8 Ga1 S2 104.18(7) 3_445 . ?
S10 Ga1 S2 104.68(6) 3_445 . ?
S10 Ga1 S8 113.93(6) 3_445 3_445 ?
S1 Ga2 S5 109.16(8) . . ?
S3 Ga2 S1 112.75(8) . . ?
S3 Ga2 S4 108.73(8) . 2_554 ?
S3 Ga2 S5 108.64(7) . . ?
S4 Ga2 S1 113.24(7) 2_554 . ?
S4 Ga2 S5 103.88(7) 2_554 . ?
S4 Ga3 S2 111.30(7) . . ?
S4 Ga3 S5 106.98(7) . 2_565 ?
S5 Ga3 S2 104.82(6) 2_565 . ?
S6 Ga3 S2 110.66(7) . . ?
S6 Ga3 S4 118.82(7) . . ?
S6 Ga3 S5 102.90(6) . 2_565 ?
S5 Ga4 S8 105.43(6) . . ?
S7 Ga4 S5 110.71(7) . . ?
S7 Ga4 S8 105.21(7) . . ?
S7 Ga4 S9 123.55(7) . . ?
S9 Ga4 S5 102.45(7) . . ?
S9 Ga4 S8 108.26(7) . . ?
S6 Ga5 S1 103.09(7) . 4 ?
S6 Ga5 S8 112.58(7) . 2_565 ?
S6 Ga5 S9 110.72(7) . 2 ?
S8 Ga5 S1 107.24(6) 2_565 4 ?
S9 Ga5 S1 107.45(7) 2 4 ?
S9 Ga5 S8 114.87(7) 2 2_565 ?
S2 Ga6 S1 106.32(7) 3_545 4 ?
S7 Ga6 S1 103.44(7) . 4 ?
S7 Ga6 S2 109.36(6) . 3_545 ?
S7 Ga6 S10 120.62(7) . . ?
S10 Ga6 S1 107.55(6) . 4 ?
S10 Ga6 S2 108.59(7) . 3_545 ?
Ga2 S1 Rb 143.63(6) . 4_454 ?
Ga2 S1 Ga5 111.91(8) . 4_454 ?
Ga2 S1 Ga6 108.59(8) . 4_454 ?
Ga5 S1 Rb 87.99(6) 4_454 4_454 ?
Ga6 S1 Rb 89.21(5) 4_454 4_454 ?
Ga6 S1 Ga5 113.10(7) 4_454 4_454 ?
Ga1 S2 Rb 93.03(5) . 3_445 ?
Ga1 S2 Ga3 104.26(7) . . ?
Ga1 S2 Ga6 110.49(7) . 3_455 ?
Ga3 S2 Rb 146.65(6) . 3_445 ?
Ga6 S2 Rb 87.97(5) 3_455 3_445 ?
Ga6 S2 Ga3 111.41(7) 3_455 . ?
Ag S3 Rb 73.85(4) 3_455 . ?
Ga1 S3 Rb 126.91(7) . . ?
Ga1 S3 Ag 104.93(7) . 3_455 ?
Ga1 S3 Ga2 108.36(7) . . ?
Ga2 S3 Rb 123.85(7) . . ?
Ga2 S3 Ag 103.13(7) . 3_455 ?
Ag S4 Rb 77.18(5) 4_455 2_565 ?
Ga2 S4 Rb 120.91(7) 2 2_565 ?
Ga2 S4 Ag 99.30(7) 2 4_455 ?
Ga3 S4 Rb 126.45(6) . 2_565 ?
Ga3 S4 Ag 106.09(8) . 4_455 ?
Ga3 S4 Ga2 111.38(9) . 2 ?
Ga2 S5 Rb 140.67(7) . 2_564 ?
Ga2 S5 Ga3 114.11(7) . 2_564 ?
Ga2 S5 Ga4 108.87(8) . . ?
Ga3 S5 Rb 88.82(5) 2_564 2_564 ?
Ga3 S5 Ga4 111.18(7) 2_564 . ?
Ga4 S5 Rb 89.89(5) . 2_564 ?
Rb S6 Rb 122.58(5) . 1_545 ?
Ga3 S6 Rb 130.51(6) . 1_545 ?
Ga3 S6 Rb 101.65(6) . . ?
Ga3 S6 Ga5 105.83(8) . . ?
Ga5 S6 Rb 102.24(6) . . ?
Ga5 S6 Rb 86.72(5) . 1_545 ?
Rb S7 Rb 122.30(5) 1_545 . ?
Ga4 S7 Rb 136.24(7) . 1_545 ?
Ga4 S7 Rb 92.49(5) . . ?
Ga4 S7 Ga6 106.35(8) . . ?
Ga6 S7 Rb 96.80(6) . . ?
Ga6 S7 Rb 95.75(6) . 1_545 ?
Ga1 S8 Rb 96.60(6) 3 . ?
Ga1 S8 Ga4 109.31(7) 3 . ?
Ga4 S8 Rb 90.70(5) . . ?
Ga5 S8 Rb 137.52(6) 2_564 . ?
Ga5 S8 Ga1 110.18(7) 2_564 3 ?
Ga5 S8 Ga4 109.58(7) 2_564 . ?
Ag S9 Rb 144.57(6) . 2_564 ?
Ga4 S9 Rb 103.69(6) . 2_564 ?
Ga4 S9 Ag 98.63(7) . . ?
Ga4 S9 Ga5 108.21(8) . 2_554 ?
Ga5 S9 Rb 95.75(6) 2_554 2_564 ?
Ga5 S9 Ag 103.02(7) 2_554 . ?
Ag S10 Rb 76.42(4) . 3_545 ?
Ga1 S10 Rb 120.76(6) 3 3_545 ?
Ga1 S10 Ag 97.69(7) 3 . ?
Ga6 S10 Rb 131.22(6) . 3_545 ?
Ga6 S10 Ag 100.68(6) . . ?
Ga6 S10 Ga1 107.96(7) . 3 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.988(10)
2 0.012(10)

####################################################################### 
# 
# 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_d
_database_code_depnum_ccdc_archive 'CCDC 2056915'
loop_
_audit_author_name
_audit_author_address
'Sheng-Ping Guo'
;Yangzhou University
China
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag Ga6 K S10'
_chemical_formula_sum            'Ag Ga6 K S10'
_chemical_formula_weight         885.89
_chemical_absolute_configuration rm
_chemical_melting_point          ?
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'
Ga Ga 0.2307 1.6083 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   16.8278(11)
_cell_length_b                   6.4318(4)
_cell_length_c                   16.1146(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.293(2)
_cell_angle_gamma                90
_cell_volume                     1625.07(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      37.36
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.487
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.4496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1396 before and 0.0685 after correction.
The Ratio of minimum to maximum transmission is 0.6016.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.621
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12591
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.479
_diffrn_reflns_theta_min         2.598
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCDr'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2925
_reflns_number_total             2949
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.976(6)
_refine_ls_extinction_coef       0.00283(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2949
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0119
_refine_ls_R_factor_gt           0.0117
_refine_ls_restrained_S_all      0.836
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0283
_refine_ls_wR_factor_ref         0.0284
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.024(6)
 0.976(6)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K K 0.30709(9) 0.69353(17) 0.35309(9) 0.0477(3) Uani 1 1 d . . . . .
Ag Ag 0.57900(2) 0.17484(4) 0.18048(3) 0.02275(10) Uani 1 1 d . . . . .
Ga1 Ga 0.05221(3) 0.15964(5) 0.28265(3) 0.00966(11) Uani 1 1 d . . . . .
Ga2 Ga 0.13621(4) 0.16434(5) 0.10520(4) 0.00984(11) Uani 1 1 d . . . . .
Ga3 Ga 0.18745(3) 0.32049(6) 0.51043(3) 0.00972(12) Uani 1 1 d . . . . .
Ga4 Ga 0.36464(3) 0.31303(5) 0.15066(3) 0.00999(12) Uani 1 1 d . . . . .
Ga5 Ga 0.40218(3) 0.17371(6) 0.55292(3) 0.00961(14) Uani 1 1 d . . . . .
Ga6 Ga 0.50326(3) 0.17819(6) 0.37020(4) 0.00954(12) Uani 1 1 d . . . . .
S1 S 0.00000(6) 0.16515(12) 0.00000(6) 0.0097(2) Uani 1 1 d . . . . .
S2 S 0.04648(6) 0.33452(11) 0.40717(6) 0.0085(2) Uani 1 1 d . . . . .
S3 S 0.14377(7) 0.31942(12) 0.23239(7) 0.0114(2) Uani 1 1 d . . . . .
S4 S 0.19382(7) 0.15592(12) 0.63568(7) 0.0115(2) Uani 1 1 d . . . . .
S5 S 0.22495(6) 0.33549(12) 0.04842(6) 0.0099(2) Uani 1 1 d . . . . .
S6 S 0.27719(6) 0.22978(15) 0.44331(6) 0.01485(18) Uani 1 1 d . . . . .
S7 S 0.36692(7) 0.18131(13) 0.27937(7) 0.0154(2) Uani 1 1 d . . . . .
S8 S 0.41176(6) 0.65902(12) 0.18369(7) 0.0098(2) Uani 1 1 d . . . . .
S9 S 0.43264(7) 0.17061(12) 0.06674(7) 0.0122(2) Uani 1 1 d . . . . .
S10 S 0.60285(7) 0.34210(12) 0.33253(6) 0.0115(2) 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
K Ag 3.8379(14) 3_455 ?
K S3 3.6392(15) . ?
K S4 3.4634(16) 2_564 ?
K S6 3.4343(15) . ?
K S7 3.7613(14) . ?
K S7 3.6244(13) 1_565 ?
K S8 3.7545(18) . ?
K S9 3.4348(16) 2_565 ?
K S10 3.4652(17) 3_455 ?
Ag K 3.8380(14) 3_545 ?
Ag S3 2.5399(9) 3_545 ?
Ag S4 2.5401(11) 4_554 ?
Ag S9 2.4794(11) . ?
Ag S10 2.5705(10) . ?
Ga1 S2 2.3326(10) . ?
Ga1 S3 2.2345(11) . ?
Ga1 S8 2.3219(11) 3_445 ?
Ga1 S10 2.2463(9) 3_445 ?
Ga2 S1 2.3035(12) . ?
Ga2 S3 2.2410(11) . ?
Ga2 S4 2.2534(9) 2_554 ?
Ga2 S5 2.2960(11) . ?
Ga3 S2 2.3531(11) . ?
Ga3 S4 2.2469(12) . ?
Ga3 S5 2.3213(10) 2_565 ?
Ga3 S6 2.2310(11) . ?
Ga4 S5 2.3342(11) . ?
Ga4 S7 2.2278(10) . ?
Ga4 S8 2.3575(9) . ?
Ga4 S9 2.2586(10) . ?
Ga5 S1 2.3517(11) 4 ?
Ga5 S6 2.2306(10) . ?
Ga5 S8 2.3189(10) 2_565 ?
Ga5 S9 2.2658(9) 2 ?
Ga6 S1 2.3402(10) 4 ?
Ga6 S2 2.3356(9) 3_545 ?
Ga6 S7 2.2289(13) . ?
Ga6 S10 2.2422(10) . ?
S1 Ga5 2.3517(11) 4_454 ?
S1 Ga6 2.3402(10) 4_454 ?
S2 Ga6 2.3356(9) 3_455 ?
S3 Ag 2.5399(9) 3_455 ?
S4 K 3.4634(16) 2_565 ?
S4 Ag 2.5402(11) 4_455 ?
S4 Ga2 2.2534(9) 2 ?
S5 Ga3 2.3213(10) 2_564 ?
S7 K 3.6244(13) 1_545 ?
S8 Ga1 2.3219(11) 3 ?
S8 Ga5 2.3189(10) 2_564 ?
S9 K 3.4348(16) 2_564 ?
S9 Ga5 2.2658(9) 2_554 ?
S10 K 3.4653(17) 3_545 ?
S10 Ga1 2.2463(9) 3 ?

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
S3 K Ag 39.60(2) . 3_455 ?
S3 K S7 59.26(3) . . ?
S3 K S8 92.00(4) . . ?
S4 K Ag 40.31(2) 2_564 3_455 ?
S4 K S3 67.22(3) 2_564 . ?
S4 K S7 62.79(3) 2_564 1_565 ?
S4 K S7 92.15(4) 2_564 . ?
S4 K S8 60.80(3) 2_564 . ?
S4 K S10 70.35(4) 2_564 3_455 ?
S6 K Ag 91.03(3) . 3_455 ?
S6 K S3 56.89(3) . . ?
S6 K S4 124.03(4) . 2_564 ?
S6 K S7 58.00(3) . . ?
S6 K S7 172.47(5) . 1_565 ?
S6 K S8 115.85(4) . . ?
S6 K S9 85.87(3) . 2_565 ?
S6 K S10 89.27(4) . 3_455 ?
S7 K Ag 93.19(3) . 3_455 ?
S7 K Ag 96.50(3) 1_565 3_455 ?
S7 K S3 130.01(4) 1_565 . ?
S7 K S7 121.10(5) 1_565 . ?
S7 K S8 63.47(3) 1_565 . ?
S8 K Ag 94.64(3) . 3_455 ?
S8 K S7 57.89(3) . . ?
S9 K Ag 145.46(5) 2_565 3_455 ?
S9 K S3 140.73(4) 2_565 . ?
S9 K S4 148.77(4) 2_565 2_564 ?
S9 K S7 113.68(4) 2_565 . ?
S9 K S7 88.01(3) 2_565 1_565 ?
S9 K S8 117.62(4) 2_565 . ?
S9 K S10 104.68(4) 2_565 3_455 ?
S10 K Ag 40.82(2) 3_455 3_455 ?
S10 K S3 66.48(3) 3_455 . ?
S10 K S7 96.54(4) 3_455 1_565 ?
S10 K S7 125.54(4) 3_455 . ?
S10 K S8 131.12(4) 3_455 . ?
S3 Ag K 65.98(3) 3_545 3_545 ?
S3 Ag S4 101.51(3) 3_545 4_554 ?
S3 Ag S10 99.38(3) 3_545 . ?
S4 Ag K 61.89(3) 4_554 3_545 ?
S4 Ag S10 102.71(3) 4_554 . ?
S9 Ag K 178.44(3) . 3_545 ?
S9 Ag S3 115.21(3) . 3_545 ?
S9 Ag S4 116.65(4) . 4_554 ?
S9 Ag S10 118.59(4) . . ?
S10 Ag K 61.78(3) . 3_545 ?
S3 Ga1 S2 109.84(3) . . ?
S3 Ga1 S8 114.57(4) . 3_445 ?
S3 Ga1 S10 109.02(4) . 3_445 ?
S8 Ga1 S2 104.00(4) 3_445 . ?
S10 Ga1 S2 105.04(4) 3_445 . ?
S10 Ga1 S8 113.79(3) 3_445 3_445 ?
S3 Ga2 S1 112.52(4) . . ?
S3 Ga2 S4 109.30(4) . 2_554 ?
S3 Ga2 S5 108.78(4) . . ?
S4 Ga2 S1 113.38(4) 2_554 . ?
S4 Ga2 S5 103.57(4) 2_554 . ?
S5 Ga2 S1 108.84(4) . . ?
S4 Ga3 S2 111.12(4) . . ?
S4 Ga3 S5 107.01(4) . 2_565 ?
S5 Ga3 S2 104.93(3) 2_565 . ?
S6 Ga3 S2 110.68(4) . . ?
S6 Ga3 S4 119.50(4) . . ?
S6 Ga3 S5 102.13(4) . 2_565 ?
S5 Ga4 S8 105.72(3) . . ?
S7 Ga4 S5 110.68(4) . . ?
S7 Ga4 S8 104.96(4) . . ?
S7 Ga4 S9 124.20(4) . . ?
S9 Ga4 S5 101.64(4) . . ?
S9 Ga4 S8 108.42(4) . . ?
S6 Ga5 S1 102.97(4) . 4 ?
S6 Ga5 S8 112.27(4) . 2_565 ?
S6 Ga5 S9 110.52(4) . 2 ?
S8 Ga5 S1 107.35(4) 2_565 4 ?
S9 Ga5 S1 107.65(4) 2 4 ?
S9 Ga5 S8 115.18(4) 2 2_565 ?
S2 Ga6 S1 106.60(4) 3_545 4 ?
S7 Ga6 S1 103.32(4) . 4 ?
S7 Ga6 S2 109.09(4) . 3_545 ?
S7 Ga6 S10 120.68(4) . . ?
S10 Ga6 S1 107.58(4) . 4 ?
S10 Ga6 S2 108.66(4) . 3_545 ?
Ga2 S1 Ga5 112.00(4) . 4_454 ?
Ga2 S1 Ga6 108.59(5) . 4_454 ?
Ga6 S1 Ga5 112.40(4) 4_454 4_454 ?
Ga1 S2 Ga3 104.12(4) . . ?
Ga1 S2 Ga6 110.08(4) . 3_455 ?
Ga6 S2 Ga3 110.93(4) 3_455 . ?
Ag S3 K 74.42(3) 3_455 . ?
Ga1 S3 K 126.63(4) . . ?
Ga1 S3 Ag 105.27(4) . 3_455 ?
Ga1 S3 Ga2 108.01(4) . . ?
Ga2 S3 K 124.34(4) . . ?
Ga2 S3 Ag 102.96(4) . 3_455 ?
Ag S4 K 77.80(4) 4_455 2_565 ?
Ga2 S4 K 120.74(4) 2 2_565 ?
Ga2 S4 Ag 98.17(4) 2 4_455 ?
Ga3 S4 K 127.31(4) . 2_565 ?
Ga3 S4 Ag 105.09(4) . 4_455 ?
Ga3 S4 Ga2 111.00(5) . 2 ?
Ga2 S5 Ga3 114.09(4) . 2_564 ?
Ga2 S5 Ga4 108.84(4) . . ?
Ga3 S5 Ga4 110.66(4) 2_564 . ?
Ga3 S6 K 101.95(4) . . ?
Ga5 S6 K 103.57(4) . . ?
Ga5 S6 Ga3 105.54(4) . . ?
K S7 K 121.10(5) 1_545 . ?
Ga4 S7 K 136.17(4) . 1_545 ?
Ga4 S7 K 92.57(3) . . ?
Ga4 S7 Ga6 106.28(5) . . ?
Ga6 S7 K 96.84(4) . 1_545 ?
Ga6 S7 K 97.48(4) . . ?
Ga1 S8 K 97.46(4) 3 . ?
Ga1 S8 Ga4 109.37(3) 3 . ?
Ga4 S8 K 90.67(4) . . ?
Ga5 S8 K 137.49(4) 2_564 . ?
Ga5 S8 Ga1 109.93(4) 2_564 3 ?
Ga5 S8 Ga4 109.03(4) 2_564 . ?
Ag S9 K 145.34(4) . 2_564 ?
Ga4 S9 K 103.65(4) . 2_564 ?
Ga4 S9 Ag 97.83(4) . . ?
Ga4 S9 Ga5 108.03(4) . 2_554 ?
Ga5 S9 K 96.62(4) 2_554 2_564 ?
Ga5 S9 Ag 102.24(4) 2_554 . ?
Ag S10 K 77.40(3) . 3_545 ?
Ga1 S10 K 121.28(4) 3 3_545 ?
Ga1 S10 Ag 97.58(4) 3 . ?
Ga6 S10 K 131.09(4) . 3_545 ?
Ga6 S10 Ag 100.83(4) . . ?
Ga6 S10 Ga1 107.50(4) . 3 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.024(6)
2 0.976(6)

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2056914'
loop_
_audit_author_name
_audit_author_address
'Sheng-Ping Guo'
;Yangzhou University
China
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag Cs Ga6 S10'
_chemical_formula_sum            'Ag Cs Ga6 S10'
_chemical_formula_weight         979.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   16.8381(6)
_cell_length_b                   6.4655(3)
_cell_length_c                   16.2525(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.2810(10)
_cell_angle_gamma                90
_cell_volume                     1648.71(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8629
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.232
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.947
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8371
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.596
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2943
_reflns_number_total             2976
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.951(9)
_refine_ls_extinction_coef       0.00248(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2976
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0160
_refine_ls_R_factor_gt           0.0157
_refine_ls_restrained_S_all      0.831
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0374
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.049(9)
 0.951(9)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs Cs 0.31383(3) 0.69312(5) 0.35443(2) 0.02042(11) Uani 1 1 d . . . . .
Ag Ag 0.58372(3) 0.17294(6) 0.18652(4) 0.02114(17) Uani 1 1 d . . . . .
Ga1 Ga 0.05277(5) 0.16009(8) 0.28203(5) 0.00920(16) Uani 1 1 d . . . . .
Ga2 Ga 0.13597(6) 0.16784(8) 0.10391(6) 0.00912(16) Uani 1 1 d . . . . .
Ga3 Ga 0.18755(4) 0.31754(9) 0.51024(5) 0.00906(19) Uani 1 1 d . . . . .
Ga4 Ga 0.36596(5) 0.31533(8) 0.15172(6) 0.00932(17) Uani 1 1 d . . . . .
Ga5 Ga 0.40311(5) 0.16921(9) 0.55467(4) 0.00917(19) Uani 1 1 d . . . . .
Ga6 Ga 0.50318(5) 0.17880(9) 0.36972(5) 0.00910(18) Uani 1 1 d . . . . .
S1 S -0.00001(11) 0.1729(2) 0.00002(11) 0.0094(3) Uani 1 1 d . . . . .
S2 S 0.04803(10) 0.33759(17) 0.40514(10) 0.0084(3) Uani 1 1 d . . . . .
S3 S 0.14508(11) 0.31468(18) 0.23192(12) 0.0110(3) Uani 1 1 d . . . . .
S4 S 0.19088(12) 0.1524(2) 0.63261(12) 0.0113(3) Uani 1 1 d . . . . .
S5 S 0.22616(9) 0.34111(19) 0.04977(11) 0.0092(3) Uani 1 1 d . . . . .
S6 S 0.27741(10) 0.2144(2) 0.44641(11) 0.0126(3) Uani 1 1 d . . . . .
S7 S 0.36743(12) 0.18398(19) 0.27858(12) 0.0130(3) Uani 1 1 d . . . . .
S8 S 0.41307(11) 0.6590(2) 0.18285(11) 0.0096(3) Uani 1 1 d . . . . .
S9 S 0.43742(12) 0.17015(19) 0.07369(11) 0.0107(3) Uani 1 1 d . . . . .
S10 S 0.60260(9) 0.34578(19) 0.33425(10) 0.0110(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
Cs Ag 3.8474(7) 3_455 ?
Cs S1 3.9548(16) 4 ?
Cs S2 3.8396(16) 3 ?
Cs S3 3.7308(15) . ?
Cs S4 3.5865(18) 2_564 ?
Cs S6 3.5856(15) . ?
Cs S6 3.8255(14) 1_565 ?
Cs S7 3.6351(14) 1_565 ?
Cs S7 3.7388(14) . ?
Cs S8 3.7416(16) . ?
Cs S9 3.5253(17) 2_565 ?
Cs S10 3.5896(15) 3_455 ?
Ag Cs 3.8474(7) 3_545 ?
Ag S3 2.5346(13) 3_545 ?
Ag S4 2.5389(19) 4_554 ?
Ag S9 2.480(2) . ?
Ag S10 2.5614(16) . ?
Ga1 S2 2.3329(17) . ?
Ga1 S3 2.2354(18) . ?
Ga1 S8 2.3194(19) 3_445 ?
Ga1 S10 2.2444(14) 3_445 ?
Ga2 S1 2.300(2) . ?
Ga2 S3 2.241(2) . ?
Ga2 S4 2.2463(14) 2_554 ?
Ga2 S5 2.3034(19) . ?
Ga3 S2 2.3539(17) . ?
Ga3 S4 2.240(2) . ?
Ga3 S5 2.3244(14) 2_565 ?
Ga3 S6 2.2249(19) . ?
Ga4 S5 2.3417(19) . ?
Ga4 S7 2.2217(19) . ?
Ga4 S8 2.3517(15) . ?
Ga4 S9 2.2461(17) . ?
Ga5 Cs 4.3329(7) 1_545 ?
Ga5 S1 2.3546(17) 4 ?
Ga5 S6 2.2266(18) . ?
Ga5 S8 2.3126(17) 2_565 ?
Ga5 S9 2.2614(15) 2 ?
Ga6 S1 2.3430(17) 4 ?
Ga6 S2 2.3351(14) 3_545 ?
Ga6 S7 2.228(2) . ?
Ga6 S10 2.2363(17) . ?
S1 Cs 3.9548(16) 4_454 ?
S1 Ga5 2.3547(17) 4_454 ?
S1 Ga6 2.3430(17) 4_454 ?
S2 Cs 3.8397(16) 3_445 ?
S2 Ga6 2.3352(14) 3_455 ?
S3 Ag 2.5346(13) 3_455 ?
S4 Cs 3.5865(18) 2_565 ?
S4 Ag 2.5390(19) 4_455 ?
S4 Ga2 2.2463(14) 2 ?
S5 Cs 3.9634(16) 2_564 ?
S5 Ga3 2.3244(14) 2_564 ?
S6 Cs 3.8255(14) 1_545 ?
S7 Cs 3.6351(13) 1_545 ?
S8 Ga1 2.3195(19) 3 ?
S8 Ga5 2.3126(17) 2_564 ?
S9 Cs 3.5253(17) 2_564 ?
S9 Ga5 2.2614(15) 2_554 ?
S10 Cs 3.5895(15) 3_545 ?
S10 Ga1 2.2444(14) 3 ?

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
Ag Cs S1 141.22(2) 3_455 4 ?
S2 Cs Ag 148.42(3) 3 3_455 ?
S2 Cs S1 59.20(3) 3 4 ?
S3 Cs Ag 39.04(2) . 3_455 ?
S3 Cs S1 102.22(3) . 4 ?
S3 Cs S2 142.94(3) . 3 ?
S3 Cs S6 125.96(3) . 1_565 ?
S3 Cs S7 58.32(4) . . ?
S3 Cs S8 91.33(4) . . ?
S4 Cs Ag 39.75(3) 2_564 3_455 ?
S4 Cs S1 144.20(4) 2_564 4 ?
S4 Cs S2 108.73(4) 2_564 3 ?
S4 Cs S3 66.19(4) 2_564 . ?
S4 Cs S6 91.80(3) 2_564 1_565 ?
S4 Cs S7 91.96(4) 2_564 . ?
S4 Cs S7 62.60(4) 2_564 1_565 ?
S4 Cs S8 61.20(4) 2_564 . ?
S4 Cs S10 68.91(4) 2_564 3_455 ?
S6 Cs Ag 92.52(3) 1_565 3_455 ?
S6 Cs Ag 89.19(3) . 3_455 ?
S6 Cs S1 119.87(4) 1_565 4 ?
S6 Cs S1 56.80(4) . 4 ?
S6 Cs S2 115.99(3) . 3 ?
S6 Cs S2 89.98(3) 1_565 3 ?
S6 Cs S3 56.22(3) . . ?
S6 Cs S4 122.40(4) . 2_564 ?
S6 Cs S6 121.45(4) . 1_565 ?
S6 Cs S7 58.38(3) . . ?
S6 Cs S7 174.95(4) . 1_565 ?
S6 Cs S8 116.74(3) . . ?
S6 Cs S10 87.81(3) . 3_455 ?
S7 Cs Ag 92.16(3) . 3_455 ?
S7 Cs Ag 95.69(3) 1_565 3_455 ?
S7 Cs S1 119.00(4) 1_565 4 ?
S7 Cs S1 55.71(4) . 4 ?
S7 Cs S2 86.16(3) . 3 ?
S7 Cs S2 59.89(3) 1_565 3 ?
S7 Cs S3 128.78(4) 1_565 . ?
S7 Cs S6 175.31(4) . 1_565 ?
S7 Cs S6 57.19(3) 1_565 1_565 ?
S7 Cs S7 122.52(5) 1_565 . ?
S7 Cs S8 64.26(3) 1_565 . ?
S7 Cs S8 58.38(3) . . ?
S8 Cs Ag 94.39(3) . 3_455 ?
S8 Cs S1 86.52(3) . 4 ?
S8 Cs S2 58.17(3) . 3 ?
S8 Cs S6 121.43(3) . 1_565 ?
S9 Cs Ag 142.99(3) 2_565 3_455 ?
S9 Cs S1 59.76(3) 2_565 4 ?
S9 Cs S2 62.52(3) 2_565 3 ?
S9 Cs S3 139.44(4) 2_565 . ?
S9 Cs S4 149.30(3) 2_565 2_564 ?
S9 Cs S6 85.56(4) 2_565 . ?
S9 Cs S6 60.24(3) 2_565 1_565 ?
S9 Cs S7 115.44(4) 2_565 . ?
S9 Cs S7 89.76(4) 2_565 1_565 ?
S9 Cs S8 120.58(4) 2_565 . ?
S9 Cs S10 103.02(4) 2_565 3_455 ?
S10 Cs Ag 40.10(3) 3_455 3_455 ?
S10 Cs S1 139.74(3) 3_455 4 ?
S10 Cs S2 149.21(3) 3_455 3 ?
S10 Cs S3 66.05(3) 3_455 . ?
S10 Cs S6 59.96(3) 3_455 1_565 ?
S10 Cs S7 95.09(3) 3_455 1_565 ?
S10 Cs S7 124.18(4) 3_455 . ?
S10 Cs S8 130.08(4) 3_455 . ?
S3 Ag Cs 67.99(4) 3_545 3_545 ?
S3 Ag S4 103.96(6) 3_545 4_554 ?
S3 Ag S10 103.12(5) 3_545 . ?
S4 Ag Cs 64.58(5) 4_554 3_545 ?
S4 Ag S10 105.51(5) 4_554 . ?
S9 Ag Cs 177.37(5) . 3_545 ?
S9 Ag S3 113.52(5) . 3_545 ?
S9 Ag S4 112.81(7) . 4_554 ?
S9 Ag S10 116.63(6) . . ?
S10 Ag Cs 64.52(3) . 3_545 ?
S3 Ga1 S2 109.71(6) . . ?
S3 Ga1 S8 114.33(7) . 3_445 ?
S3 Ga1 S10 109.19(6) . 3_445 ?
S8 Ga1 S2 104.82(7) 3_445 . ?
S10 Ga1 S2 104.22(6) 3_445 . ?
S10 Ga1 S8 113.93(6) 3_445 3_445 ?
S1 Ga2 S5 109.35(7) . . ?
S3 Ga2 S1 112.96(8) . . ?
S3 Ga2 S4 108.26(7) . 2_554 ?
S3 Ga2 S5 108.43(6) . . ?
S4 Ga2 S1 113.00(6) 2_554 . ?
S4 Ga2 S5 104.41(7) 2_554 . ?
S4 Ga3 S2 111.55(7) . . ?
S4 Ga3 S5 107.03(6) . 2_565 ?
S5 Ga3 S2 104.69(5) 2_565 . ?
S6 Ga3 S2 110.29(7) . . ?
S6 Ga3 S4 117.97(7) . . ?
S6 Ga3 S5 104.13(6) . 2_565 ?
S5 Ga4 S8 105.01(6) . . ?
S7 Ga4 S5 110.71(7) . . ?
S7 Ga4 S8 105.80(6) . . ?
S7 Ga4 S9 122.44(6) . . ?
S9 Ga4 S5 103.72(7) . . ?
S9 Ga4 S8 107.96(7) . . ?
S1 Ga5 Cs 97.11(4) 4 1_545 ?
S6 Ga5 Cs 61.87(4) . 1_545 ?
S6 Ga5 S1 103.59(6) . 4 ?
S6 Ga5 S8 112.72(6) . 2_565 ?
S6 Ga5 S9 110.96(6) . 2 ?
S8 Ga5 Cs 155.47(4) 2_565 1_545 ?
S8 Ga5 S1 107.33(6) 2_565 4 ?
S9 Ga5 Cs 54.21(4) 2 1_545 ?
S9 Ga5 S1 107.14(6) 2 4 ?
S9 Ga5 S8 114.30(6) 2 2_565 ?
S2 Ga6 S1 105.98(6) 3_545 4 ?
S7 Ga6 S1 103.90(7) . 4 ?
S7 Ga6 S2 109.88(6) . 3_545 ?
S7 Ga6 S10 120.32(7) . . ?
S10 Ga6 S1 107.47(6) . 4 ?
S10 Ga6 S2 108.32(7) . 3_545 ?
Ga2 S1 Cs 142.42(5) . 4_454 ?
Ga2 S1 Ga5 111.76(7) . 4_454 ?
Ga2 S1 Ga6 109.03(8) . 4_454 ?
Ga5 S1 Cs 88.74(5) 4_454 4_454 ?
Ga6 S1 Cs 88.70(5) 4_454 4_454 ?
Ga6 S1 Ga5 114.19(6) 4_454 4_454 ?
Ga1 S2 Cs 92.78(5) . 3_445 ?
Ga1 S2 Ga3 105.04(7) . . ?
Ga1 S2 Ga6 111.22(7) . 3_455 ?
Ga3 S2 Cs 145.00(6) . 3_445 ?
Ga6 S2 Cs 87.82(5) 3_455 3_445 ?
Ga6 S2 Ga3 112.28(6) 3_455 . ?
Ag S3 Cs 72.97(3) 3_455 . ?
Ga1 S3 Cs 126.47(7) . . ?
Ga1 S3 Ag 104.52(7) . 3_455 ?
Ga1 S3 Ga2 109.06(6) . . ?
Ga2 S3 Cs 123.75(7) . . ?
Ga2 S3 Ag 103.51(7) . 3_455 ?
Ag S4 Cs 75.67(5) 4_455 2_565 ?
Ga2 S4 Cs 120.62(7) 2 2_565 ?
Ga2 S4 Ag 101.02(7) 2 4_455 ?
Ga3 S4 Cs 125.38(6) . 2_565 ?
Ga3 S4 Ag 107.60(7) . 4_455 ?
Ga3 S4 Ga2 112.28(8) . 2 ?
Ga2 S5 Cs 140.15(6) . 2_564 ?
Ga2 S5 Ga3 114.23(7) . 2_564 ?
Ga2 S5 Ga4 109.14(7) . . ?
Ga3 S5 Cs 88.84(5) 2_564 2_564 ?
Ga3 S5 Ga4 111.82(6) 2_564 . ?
Ga4 S5 Cs 89.53(5) . 2_564 ?
Cs S6 Cs 121.45(4) . 1_545 ?
Ga3 S6 Cs 132.76(6) . 1_545 ?
Ga3 S6 Cs 100.59(5) . . ?
Ga3 S6 Ga5 106.45(7) . . ?
Ga5 S6 Cs 87.25(4) . 1_545 ?
Ga5 S6 Cs 100.68(5) . . ?
Cs S7 Cs 122.51(5) 1_545 . ?
Ga4 S7 Cs 92.68(4) . . ?
Ga4 S7 Cs 136.71(6) . 1_545 ?
Ga4 S7 Ga6 106.62(8) . . ?
Ga6 S7 Cs 94.73(5) . 1_545 ?
Ga6 S7 Cs 96.10(5) . . ?
Ga1 S8 Cs 95.54(6) 3 . ?
Ga1 S8 Ga4 109.28(7) 3 . ?
Ga4 S8 Cs 90.52(5) . . ?
Ga5 S8 Cs 137.48(6) 2_564 . ?
Ga5 S8 Ga1 110.38(7) 2_564 3 ?
Ga5 S8 Ga4 110.58(7) 2_564 . ?
Ag S9 Cs 144.00(7) . 2_564 ?
Ga4 S9 Cs 103.02(5) . 2_564 ?
Ga4 S9 Ag 99.87(6) . . ?
Ga4 S9 Ga5 108.66(8) . 2_554 ?
Ga5 S9 Cs 94.43(5) 2_554 2_564 ?
Ga5 S9 Ag 104.12(6) 2_554 . ?
Ag S10 Cs 75.37(4) . 3_545 ?
Ga1 S10 Cs 120.37(6) 3 3_545 ?
Ga1 S10 Ag 97.95(6) 3 . ?
Ga6 S10 Cs 130.79(5) . 3_545 ?
Ga6 S10 Ag 100.44(6) . . ?
Ga6 S10 Ga1 108.81(7) . 3 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.049(9)
2 0.951(9)

