# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 2298472'
loop_
_audit_author_name
_audit_author_address
'Xiaoying Huang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-09-30 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ga3 K3 S20 Si7'
_chemical_formula_weight         1164.29

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   6.6611(7)
_cell_length_b                   36.847(3)
_cell_length_c                   6.6223(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.048(9)
_cell_angle_gamma                90
_cell_volume                     1625.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3639
_cell_measurement_theta_min      3.8020
_cell_measurement_theta_max      27.9720

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.379
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.401
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.3468
_diffrn_reflns_number            11559
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.480
_diffrn_reflns_theta_max         29.657
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3901
_reflns_number_gt                2686
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0248P)²+5.7610P] 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         3901
_refine_ls_number_parameters     156
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Ga1 Ga 0.59169(12) 0.09369(2) 0.24859(13) 0.0232(3) Uani 0.658(4) 1 d . . P . .
Ga2 Ga 0.39997(18) 0.17859(3) 0.25484(19) 0.0223(4) Uani 0.234(4) 1 d . . P . .
Ga3 Ga 0.61040(17) 0.24121(3) -0.05578(17) 0.0230(4) Uani 0.326(4) 1 d . . P .
.
Ga4 Ga 0.9167(2) 0.03527(3) 0.4805(2) 0.0240(5) Uani 0.153(4) 1 d . . P . .
Ga5 Ga 0.0922(2) 0.10365(3) 0.2026(2) 0.0242(5) Uani 0.129(4) 1 d . . P . .
Si1 Si 0.59169(12) 0.09369(2) 0.24859(13) 0.0232(3) Uani 0.342(4) 1 d . . P . .
Si2 Si 0.39997(18) 0.17859(3) 0.25484(19) 0.0223(4) Uani 0.766(4) 1 d . . P . .
Si3 Si 0.61040(17) 0.24121(3) -0.05578(17) 0.0230(4) Uani 0.674(4) 1 d . . P .
.
Si4 Si 0.9167(2) 0.03527(3) 0.4805(2) 0.0240(5) Uani 0.847(4) 1 d . . P . .
Si5 Si 0.0922(2) 0.10365(3) 0.2026(2) 0.0242(5) Uani 0.871(4) 1 d . . P . .
S1 S 0.3390(2) 0.08643(4) 0.0277(3) 0.0304(4) Uani 1 1 d . . . . .
S2 S 0.8369(2) 0.08851(4) 0.0261(3) 0.0321(4) Uani 1 1 d . . . . .
S3 S 0.5708(2) 0.14210(4) 0.4425(3) 0.0327(4) Uani 1 1 d . . . . .
S4 S 0.6022(2) 0.04548(4) 0.4551(3) 0.0366(4) Uani 1 1 d . . . . .
S5 S 0.3367(3) 0.22774(4) 0.4183(3) 0.0323(4) Uani 1 1 d . . . . .
S6 S 0.0842(2) 0.16203(4) 0.2253(3) 0.0315(4) Uani 1 1 d . . . . .
S7 S 0.5197(3) 0.18439(4) -0.0435(3) 0.0341(4) Uani 1 1 d . . . . .
S8 S 0.8128(3) 0.24557(5) -0.3067(3) 0.0345(4) Uani 1 1 d . . . . .
S9 S 0.9742(3) 0.00235(4) 0.7438(3) 0.0342(4) Uani 1 1 d . . . . .
S10 S 0.0935(3) 0.08377(4) 0.5070(3) 0.0321(4) Uani 1 1 d . . . . .
K1 K 0.500000 0.000000 0.000000 0.1081(14) Uani 1 2 d S . P . .
K2 K 0.0200(4) 0.16486(6) 0.7269(3) 0.0819(8) 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
Ga1 S3 2.2041(18) . ?
Ga1 S1 2.2260(17) . ?
Ga1 S2 2.228(2) . ?
Ga1 S4 2.2420(17) . ?
Ga1 K1 3.8683(8) . ?
Ga2 S3 2.1436(19) . ?
Ga2 S7 2.155(2) . ?
Ga2 S5 2.1553(19) . ?
Ga2 S6 2.195(2) . ?
Ga3 S5 2.1563(19) 4_565 ?
Ga3 S8 2.165(2) . ?
Ga3 S8 2.1664(19) 4_566 ?
Ga3 S7 2.1812(18) . ?
Ga4 S4 2.132(2) . ?
Ga4 S10 2.145(2) 1_655 ?
Ga4 S9 2.152(2) . ?
Ga4 S9 2.167(2) 3_756 ?
Ga4 Ga4 2.836(2) 3_756 ?
Ga5 S2 2.121(2) 1_455 ?
Ga5 S1 2.125(2) . ?
Ga5 S10 2.145(2) . ?
Ga5 S6 2.1569(19) . ?
Ga5 K2 3.897(2) 1_554 ?
S1 K1 3.3667(16) . ?
S2 K2 3.663(3) 1_654 ?
S3 K2 3.606(3) 1_655 ?
S4 K1 3.5042(19) . ?
S5 K2 3.762(3) . ?
S6 K2 3.322(3) 1_554 ?
S6 K2 3.359(3) . ?
S7 K2 3.704(3) 1_554 ?
S7 K2 3.758(3) 1_654 ?
S8 K2 3.285(3) 1_654 ?
S9 K1 3.6138(19) 1_556 ?
S10 K2 3.364(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 Ga1 S1 115.15(7) . . ?
S3 Ga1 S2 120.64(7) . . ?
S1 Ga1 S2 96.31(7) . . ?
S3 Ga1 S4 106.70(7) . . ?
S1 Ga1 S4 108.69(7) . . ?
S2 Ga1 S4 108.68(7) . . ?
S3 Ga1 K1 163.56(6) . . ?
S1 Ga1 K1 60.10(4) . . ?
S2 Ga1 K1 75.76(5) . . ?
S4 Ga1 K1 63.61(5) . . ?
S3 Ga2 S7 113.11(9) . . ?
S3 Ga2 S5 110.02(8) . . ?
S7 Ga2 S5 117.14(8) . . ?
S3 Ga2 S6 112.01(8) . . ?
S7 Ga2 S6 108.40(8) . . ?
S5 Ga2 S6 94.75(8) . . ?
S5 Ga3 S8 115.91(8) 4_565 . ?
S5 Ga3 S8 117.04(8) 4_565 4_566 ?
S8 Ga3 S8 100.39(8) . 4_566 ?
S5 Ga3 S7 106.13(8) 4_565 . ?
S8 Ga3 S7 106.05(8) . . ?
S8 Ga3 S7 110.88(8) 4_566 . ?
S4 Ga4 S10 113.36(8) . 1_655 ?
S4 Ga4 S9 108.87(9) . . ?
S10 Ga4 S9 108.31(8) 1_655 . ?
S4 Ga4 S9 113.57(9) . 3_756 ?
S10 Ga4 S9 113.48(9) 1_655 3_756 ?
S9 Ga4 S9 97.92(8) . 3_756 ?
S4 Ga4 Ga4 123.44(9) . 3_756 ?
S10 Ga4 Ga4 122.88(9) 1_655 3_756 ?
S9 Ga4 Ga4 49.19(6) . 3_756 ?
S9 Ga4 Ga4 48.73(6) 3_756 3_756 ?
S2 Ga5 S1 103.99(9) 1_455 . ?
S2 Ga5 S10 114.67(9) 1_455 . ?
S1 Ga5 S10 114.86(9) . . ?
S2 Ga5 S6 106.28(8) 1_455 . ?
S1 Ga5 S6 110.86(9) . . ?
S10 Ga5 S6 105.95(9) . . ?
S2 Ga5 K2 67.74(7) 1_455 1_554 ?
S1 Ga5 K2 79.48(7) . 1_554 ?
S10 Ga5 K2 162.90(8) . 1_554 ?
S6 Ga5 K2 58.42(6) . 1_554 ?
Ga5 S1 Ga1 100.91(8) . . ?
Ga5 S1 K1 124.23(7) . . ?
Ga1 S1 K1 84.92(5) . . ?
Ga5 S2 Ga1 101.74(8) 1_655 . ?
Ga5 S2 K2 79.87(7) 1_655 1_654 ?
Ga1 S2 K2 123.19(7) . 1_654 ?
Ga2 S3 Ga1 102.03(8) . . ?
Ga2 S3 K2 125.71(7) . 1_655 ?
Ga1 S3 K2 115.59(7) . 1_655 ?
Ga4 S4 Ga1 101.99(8) . . ?
Ga4 S4 K1 99.14(7) . . ?
Ga1 S4 K1 81.43(6) . . ?
Ga2 S5 Ga3 108.25(8) . 4_566 ?
Ga2 S5 K2 82.65(6) . . ?
Ga3 S5 K2 139.92(8) 4_566 . ?
Ga5 S6 Ga2 104.99(8) . . ?
Ga5 S6 K2 87.99(7) . 1_554 ?
Ga2 S6 K2 100.69(8) . 1_554 ?
Ga5 S6 K2 95.95(8) . . ?
Ga2 S6 K2 92.42(8) . . ?
K2 S6 K2 164.87(10) 1_554 . ?
Ga2 S7 Ga3 103.69(8) . . ?
Ga2 S7 K2 90.71(7) . 1_554 ?
Ga3 S7 K2 114.75(7) . 1_554 ?
Ga2 S7 K2 134.24(8) . 1_654 ?
Ga3 S7 K2 85.43(7) . 1_654 ?
K2 S7 K2 126.42(7) 1_554 1_654 ?
Ga3 S8 Ga3 102.34(8) . 4_565 ?
Ga3 S8 K2 98.49(8) . 1_654 ?
Ga3 S8 K2 120.68(8) 4_565 1_654 ?
Ga4 S9 Ga4 82.08(8) . 3_756 ?
Ga4 S9 K1 104.47(7) . 1_556 ?
Ga4 S9 K1 127.83(7) 3_756 1_556 ?
Ga5 S10 Ga4 102.42(8) . 1_455 ?
Ga5 S10 K2 96.06(7) . . ?
Ga4 S10 K2 133.73(9) 1_455 . ?
S1 K1 S1 180.00(5) . 3_655 ?
S1 K1 S4 63.76(4) . . ?
S1 K1 S4 116.24(4) 3_655 . ?
S1 K1 S4 116.25(4) . 3_655 ?
S1 K1 S4 63.75(4) 3_655 3_655 ?
S4 K1 S4 180.0 . 3_655 ?
S1 K1 S9 73.45(4) . 3_656 ?
S1 K1 S9 106.55(4) 3_655 3_656 ?
S4 K1 S9 76.43(4) . 3_656 ?
S4 K1 S9 103.57(4) 3_655 3_656 ?
S1 K1 S9 106.55(4) . 1_554 ?
S1 K1 S9 73.45(4) 3_655 1_554 ?
S4 K1 S9 103.57(4) . 1_554 ?
S4 K1 S9 76.43(4) 3_655 1_554 ?
S9 K1 S9 180.00(3) 3_656 1_554 ?
S1 K1 Ga1 34.97(3) . . ?
S1 K1 Ga1 145.03(3) 3_655 . ?
S4 K1 Ga1 34.97(3) . . ?
S4 K1 Ga1 145.03(3) 3_655 . ?
S9 K1 Ga1 87.37(3) 3_656 . ?
S9 K1 Ga1 92.63(3) 1_554 . ?
S1 K1 Ga1 145.03(3) . 3_655 ?
S1 K1 Ga1 34.97(3) 3_655 3_655 ?
S4 K1 Ga1 145.03(3) . 3_655 ?
S4 K1 Ga1 34.97(3) 3_655 3_655 ?
S9 K1 Ga1 92.63(3) 3_656 3_655 ?
S9 K1 Ga1 87.37(3) 1_554 3_655 ?
Ga1 K1 Ga1 180.0 . 3_655 ?
S8 K2 S6 98.17(7) 1_456 1_556 ?
S8 K2 S6 91.26(6) 1_456 . ?
S6 K2 S6 164.86(10) 1_556 . ?
S8 K2 S10 147.05(8) 1_456 . ?
S6 K2 S10 112.66(7) 1_556 . ?
S6 K2 S10 61.44(5) . . ?
S8 K2 S3 80.28(6) 1_456 1_455 ?
S6 K2 S3 127.02(9) 1_556 1_455 ?
S6 K2 S3 66.14(6) . 1_455 ?
S10 K2 S3 72.13(6) . 1_455 ?
S8 K2 S2 126.04(9) 1_456 1_456 ?
S6 K2 S2 58.43(5) 1_556 1_456 ?
S6 K2 S2 124.11(7) . 1_456 ?
S10 K2 S2 66.71(6) . 1_456 ?
S3 K2 S2 79.77(7) 1_455 1_456 ?
S8 K2 S7 103.03(7) 1_456 1_556 ?
S6 K2 S7 60.00(5) 1_556 1_556 ?
S6 K2 S7 106.40(8) . 1_556 ?
S10 K2 S7 102.33(7) . 1_556 ?
S3 K2 S7 172.10(8) 1_455 1_556 ?
S2 K2 S7 103.47(6) 1_456 1_556 ?
S8 K2 S7 58.62(5) 1_456 1_456 ?
S6 K2 S7 72.73(6) 1_556 1_456 ?
S6 K2 S7 122.40(8) . 1_456 ?
S10 K2 S7 118.84(8) . 1_456 ?
S3 K2 S7 61.44(6) 1_455 1_456 ?
S2 K2 S7 67.77(6) 1_456 1_456 ?
S7 K2 S7 126.42(7) 1_556 1_456 ?
S8 K2 S5 69.19(6) 1_456 . ?
S6 K2 S5 119.73(8) 1_556 . ?
S6 K2 S5 53.06(5) . . ?
S10 K2 S5 102.96(7) . . ?
S3 K2 S5 109.13(6) 1_455 . ?
S2 K2 S5 164.26(8) 1_456 . ?
S7 K2 S5 66.10(6) 1_556 . ?
S7 K2 S5 127.74(6) 1_456 . ?
S8 K2 Ga5 128.64(7) 1_456 1_556 ?
S6 K2 Ga5 33.59(4) 1_556 1_556 ?
S6 K2 Ga5 139.95(7) . 1_556 ?
S10 K2 Ga5 79.58(5) . 1_556 ?
S3 K2 Ga5 112.12(7) 1_455 1_556 ?
S2 K2 Ga5 32.39(4) 1_456 1_556 ?
S7 K2 Ga5 71.58(5) 1_556 1_556 ?
S7 K2 Ga5 83.17(6) 1_456 1_556 ?
S5 K2 Ga5 137.18(8) . 1_556 ?

_refine_diff_density_max         0.763
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.156

####################################################################### 
# 
# 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_x_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2298473'
loop_
_audit_author_name
_audit_author_address
'Xiaoying Huang'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-09-30 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'K2 S8 Si3 Zn'
_chemical_formula_weight         484.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9955(9)
_cell_length_b                   7.4508(9)
_cell_length_c                   14.2302(14)
_cell_angle_alpha                87.204(9)
_cell_angle_beta                 81.546(9)
_cell_angle_gamma                69.495(11)
_cell_volume                     687.16(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    2627
_cell_measurement_theta_min      4.0480
_cell_measurement_theta_max      28.8590

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_F_000             476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.826
_shelx_estimated_absorpt_T_min   0.598
_shelx_estimated_absorpt_T_max   0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6921
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.588
_diffrn_reflns_theta_max         29.588
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3252
_reflns_number_gt                2494
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0279P)²+4.0533P] 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         3252
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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
Zn1 Zn 0.34302(11) 0.70167(12) 0.25836(5) 0.0196(2) Uani 1 1 d . . . . .
Si1 Si 0.8582(3) 0.6619(3) 0.25616(12) 0.0149(4) Uani 1 1 d . . . . .
Si2 Si 0.4842(3) 0.9748(3) 0.40176(12) 0.0162(4) Uani 1 1 d . . . . .
Si3 Si 1.0826(3) 0.8432(3) 0.05951(12) 0.0190(4) Uani 1 1 d . . . . .
S1 S 0.6609(2) 0.5102(3) 0.29753(12) 0.0203(4) Uani 1 1 d . . . . .
S2 S 0.1325(2) 0.5236(3) 0.31240(12) 0.0205(4) Uani 1 1 d . . . . .
S3 S 0.2204(3) 0.9846(3) 0.34967(13) 0.0245(4) Uani 1 1 d . . . . .
S4 S 0.3771(3) 0.7560(3) 0.09496(13) 0.0293(4) Uani 1 1 d . . . . .
S5 S 0.7341(3) 0.9628(3) 0.29570(12) 0.0238(4) Uani 1 1 d . . . . .
S6 S 0.9113(3) 0.6597(3) 0.10314(11) 0.0210(4) Uani 1 1 d . . . . .
S7 S 0.4231(3) 1.2281(2) 0.48575(11) 0.0200(4) Uani 1 1 d . . . . .
S8 S 0.9084(3) 1.1408(3) 0.09196(11) 0.0234(4) Uani 1 1 d . . . . .
K1 K 1.3642(3) 0.2273(4) 0.12895(16) 0.0567(6) Uani 1 1 d . . . . .
K2 K 0.8737(3) 1.3055(2) 0.47565(12) 0.0303(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
Zn1 S1 2.3141(19) . ?
Zn1 S4 2.332(2) . ?
Zn1 S2 2.3364(17) . ?
Zn1 S3 2.3540(19) . ?
Zn1 K2 3.8702(18) 2_676 ?
Zn1 K1 4.011(2) 1_455 ?
Si1 S1 2.078(2) . ?
Si1 S2 2.090(2) 1_655 ?
Si1 S6 2.154(2) . ?
Si1 S5 2.171(3) . ?
Si2 S3 2.065(2) . ?
Si2 S5 2.114(2) . ?
Si2 S7 2.156(3) 2_676 ?
Si2 S7 2.163(2) . ?
Si3 S4 2.063(3) 1_655 ?
Si3 S6 2.130(2) . ?
Si3 S8 2.146(2) 2_775 ?
Si3 S8 2.158(3) . ?
Si3 Si3 2.822(4) 2_775 ?
S1 K2 3.179(3) 1_545 ?
S2 K2 3.319(2) 2_676 ?
S2 K1 3.336(3) 1_455 ?
S2 K2 3.431(2) 1_445 ?
S3 K2 3.145(2) 1_455 ?
S3 K2 3.358(3) 2_676 ?
S3 K1 3.733(3) 1_465 ?
S4 K1 3.445(3) 2_765 ?
S4 K1 3.536(3) 1_465 ?
S5 K1 3.740(3) 1_465 ?
S6 K1 3.691(3) . ?
S7 K2 3.379(2) . ?
S7 K2 3.389(3) 2_686 ?
S7 K2 3.705(2) 1_455 ?
S8 K1 3.581(3) 1_565 ?
S8 K1 3.593(3) 1_465 ?
K1 K1 4.817(4) 2_855 ?
K2 K2 4.018(3) 2_786 ?
K2 K2 4.330(4) 2_776 ?
K2 K2 4.972(3) 2_686 ?

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 Zn1 S4 108.52(7) . . ?
S1 Zn1 S2 102.94(7) . . ?
S4 Zn1 S2 114.97(7) . . ?
S1 Zn1 S3 109.27(7) . . ?
S4 Zn1 S3 113.55(8) . . ?
S2 Zn1 S3 106.99(7) . . ?
S1 Zn1 K2 87.57(5) . 2_676 ?
S4 Zn1 K2 163.90(6) . 2_676 ?
S2 Zn1 K2 58.61(5) . 2_676 ?
S3 Zn1 K2 59.52(6) . 2_676 ?
S1 Zn1 K1 84.07(6) . 1_455 ?
S4 Zn1 K1 72.19(7) . 1_455 ?
S2 Zn1 K1 56.21(5) . 1_455 ?
S3 Zn1 K1 161.45(6) . 1_455 ?
K2 Zn1 K1 109.91(5) 2_676 1_455 ?
S1 Si1 S2 108.01(11) . 1_655 ?
S1 Si1 S6 107.15(9) . . ?
S2 Si1 S6 111.09(10) 1_655 . ?
S1 Si1 S5 114.92(10) . . ?
S2 Si1 S5 110.53(10) 1_655 . ?
S6 Si1 S5 105.11(10) . . ?
S3 Si2 S5 114.27(11) . . ?
S3 Si2 S7 115.89(10) . 2_676 ?
S5 Si2 S7 112.19(11) . 2_676 ?
S3 Si2 S7 110.07(11) . . ?
S5 Si2 S7 106.41(9) . . ?
S7 Si2 S7 96.02(9) 2_676 . ?
S4 Si3 S6 116.14(12) 1_655 . ?
S4 Si3 S8 110.37(10) 1_655 2_775 ?
S6 Si3 S8 104.23(10) . 2_775 ?
S4 Si3 S8 113.16(11) 1_655 . ?
S6 Si3 S8 112.89(10) . . ?
S8 Si3 S8 98.06(10) 2_775 . ?
S4 Si3 Si3 124.44(12) 1_655 2_775 ?
S6 Si3 Si3 118.97(12) . 2_775 ?
S8 Si3 Si3 49.22(7) 2_775 2_775 ?
S8 Si3 Si3 48.84(8) . 2_775 ?
Si1 S1 Zn1 105.83(9) . . ?
Si1 S1 K2 96.44(8) . 1_545 ?
Zn1 S1 K2 140.77(7) . 1_545 ?
Si1 S2 Zn1 104.82(9) 1_455 . ?
Si1 S2 K2 112.31(8) 1_455 2_676 ?
Zn1 S2 K2 84.46(6) . 2_676 ?
Si1 S2 K1 95.99(8) 1_455 1_455 ?
Zn1 S2 K1 88.19(6) . 1_455 ?
K2 S2 K1 151.70(8) 2_676 1_455 ?
Si1 S2 K2 89.08(7) 1_455 1_445 ?
Zn1 S2 K2 156.85(7) . 1_445 ?
K2 S2 K2 73.05(5) 2_676 1_445 ?
K1 S2 K2 109.03(7) 1_455 1_445 ?
Si2 S3 Zn1 101.17(9) . . ?
Si2 S3 K2 102.56(8) . 1_455 ?
Zn1 S3 K2 152.85(7) . 1_455 ?
Si2 S3 K2 90.65(9) . 2_676 ?
Zn1 S3 K2 83.32(6) . 2_676 ?
K2 S3 K2 83.42(6) 1_455 2_676 ?
Si2 S3 K1 90.94(8) . 1_465 ?
Zn1 S3 K1 86.40(6) . 1_465 ?
K2 S3 K1 106.14(7) 1_455 1_465 ?
K2 S3 K1 169.70(7) 2_676 1_465 ?
Si3 S4 Zn1 105.79(8) 1_455 . ?
Si3 S4 K1 98.01(9) 1_455 2_765 ?
Zn1 S4 K1 156.19(8) . 2_765 ?
Si3 S4 K1 94.26(10) 1_455 1_465 ?
Zn1 S4 K1 91.49(7) . 1_465 ?
K1 S4 K1 87.26(7) 2_765 1_465 ?
Si2 S5 Si1 102.55(9) . . ?
Si2 S5 K1 89.99(9) . 1_465 ?
Si1 S5 K1 108.54(8) . 1_465 ?
Si3 S6 Si1 107.52(9) . . ?
Si3 S6 K1 95.63(9) . . ?
Si1 S6 K1 85.25(8) . . ?
Si2 S7 Si2 83.98(9) 2_676 . ?
Si2 S7 K2 88.54(8) 2_676 . ?
Si2 S7 K2 107.12(8) . . ?
Si2 S7 K2 123.53(8) 2_676 2_686 ?
Si2 S7 K2 145.81(9) . 2_686 ?
K2 S7 K2 94.56(6) . 2_686 ?
Si2 S7 K2 106.66(7) 2_676 1_455 ?
Si2 S7 K2 84.88(7) . 1_455 ?
K2 S7 K2 161.79(8) . 1_455 ?
K2 S7 K2 68.84(5) 2_686 1_455 ?
Si3 S8 Si3 81.94(10) 2_775 . ?
Si3 S8 K1 103.40(8) 2_775 1_565 ?
Si3 S8 K1 91.35(8) . 1_565 ?
Si3 S8 K1 92.19(8) 2_775 1_465 ?
Si3 S8 K1 111.15(8) . 1_465 ?
K1 S8 K1 154.36(8) 1_565 1_465 ?
S2 K1 S4 137.87(9) 1_655 2_765 ?
S2 K1 S4 129.15(8) 1_655 1_645 ?
S4 K1 S4 92.74(7) 2_765 1_645 ?
S2 K1 S8 94.63(6) 1_655 1_545 ?
S4 K1 S8 105.37(7) 2_765 1_545 ?
S4 K1 S8 59.35(5) 1_645 1_545 ?
S2 K1 S8 110.57(7) 1_655 1_645 ?
S4 K1 S8 58.77(5) 2_765 1_645 ?
S4 K1 S8 99.12(7) 1_645 1_645 ?
S8 K1 S8 154.36(8) 1_545 1_645 ?
S2 K1 S6 59.49(5) 1_655 . ?
S4 K1 S6 96.21(8) 2_765 . ?
S4 K1 S6 123.55(7) 1_645 . ?
S8 K1 S6 64.54(6) 1_545 . ?
S8 K1 S6 132.53(8) 1_645 . ?
S2 K1 S3 66.02(6) 1_655 1_645 ?
S4 K1 S3 154.80(9) 2_765 1_645 ?
S4 K1 S3 65.20(6) 1_645 1_645 ?
S8 K1 S3 74.74(6) 1_545 1_645 ?
S8 K1 S3 110.59(8) 1_645 1_645 ?
S6 K1 S3 106.02(6) . 1_645 ?
S2 K1 S5 84.47(7) 1_655 1_645 ?
S4 K1 S5 110.54(7) 2_765 1_645 ?
S4 K1 S5 80.21(7) 1_645 1_645 ?
S8 K1 S5 126.41(8) 1_545 1_645 ?
S8 K1 S5 54.71(5) 1_645 1_645 ?
S6 K1 S5 143.85(7) . 1_645 ?
S3 K1 S5 56.03(5) 1_645 1_645 ?
S2 K1 Zn1 35.60(4) 1_655 1_655 ?
S4 K1 Zn1 104.42(7) 2_765 1_655 ?
S4 K1 Zn1 160.66(8) 1_645 1_655 ?
S8 K1 Zn1 122.36(7) 1_545 1_655 ?
S8 K1 Zn1 82.71(5) 1_645 1_655 ?
S6 K1 Zn1 64.12(5) . 1_655 ?
S3 K1 Zn1 96.02(5) 1_645 1_655 ?
S5 K1 Zn1 85.38(5) 1_645 1_655 ?
S2 K1 K1 173.58(9) 1_655 2_855 ?
S4 K1 K1 47.16(5) 2_765 2_855 ?
S4 K1 K1 45.58(5) 1_645 2_855 ?
S8 K1 K1 79.35(6) 1_545 2_855 ?
S8 K1 K1 75.26(6) 1_645 2_855 ?
S6 K1 K1 118.88(9) . 2_855 ?
S3 K1 K1 109.82(9) 1_645 2_855 ?
S5 K1 K1 97.24(8) 1_645 2_855 ?
Zn1 K1 K1 150.54(8) 1_655 2_855 ?
S3 K2 S1 92.98(6) 1_655 1_565 ?
S3 K2 S2 130.74(7) 1_655 2_676 ?
S1 K2 S2 130.85(7) 1_565 2_676 ?
S3 K2 S3 96.58(6) 1_655 2_676 ?
S1 K2 S3 136.07(6) 1_565 2_676 ?
S2 K2 S3 68.75(5) 2_676 2_676 ?
S3 K2 S7 108.98(6) 1_655 . ?
S1 K2 S7 72.18(5) 1_565 . ?
S2 K2 S7 105.71(6) 2_676 . ?
S3 K2 S7 64.15(5) 2_676 . ?
S3 K2 S7 150.36(7) 1_655 2_686 ?
S1 K2 S7 66.24(6) 1_565 2_686 ?
S2 K2 S7 64.67(5) 2_676 2_686 ?
S3 K2 S7 113.06(6) 2_676 2_686 ?
S7 K2 S7 85.44(6) . 2_686 ?
S3 K2 S2 71.86(6) 1_655 1_665 ?
S1 K2 S2 61.22(5) 1_565 1_665 ?
S2 K2 S2 106.95(6) 2_676 1_665 ?
S3 K2 S2 161.03(7) 2_676 1_665 ?
S7 K2 S2 133.27(7) . 1_665 ?
S7 K2 S2 79.41(6) 2_686 1_665 ?
S3 K2 S7 60.11(5) 1_655 1_655 ?
S1 K2 S7 120.58(6) 1_565 1_655 ?
S2 K2 S7 76.44(5) 2_676 1_655 ?
S3 K2 S7 101.10(6) 2_676 1_655 ?
S7 K2 S7 161.79(8) . 1_655 ?
S7 K2 S7 111.16(5) 2_686 1_655 ?
S2 K2 S7 60.23(5) 1_665 1_655 ?
S3 K2 Zn1 129.84(7) 1_655 2_676 ?
S1 K2 Zn1 131.65(6) 1_565 2_676 ?
S2 K2 Zn1 36.93(3) 2_676 2_676 ?
S3 K2 Zn1 37.16(4) 2_676 2_676 ?
S7 K2 Zn1 72.99(4) . 2_676 ?
S7 K2 Zn1 78.58(5) 2_686 2_676 ?
S2 K2 Zn1 143.62(6) 1_665 2_676 ?
S7 K2 Zn1 102.14(5) 1_655 2_676 ?
S3 K2 K2 105.87(7) 1_655 2_786 ?
S1 K2 K2 97.43(7) 1_565 2_786 ?
S2 K2 K2 54.75(5) 2_676 2_786 ?
S3 K2 K2 120.53(7) 2_676 2_786 ?
S7 K2 K2 143.98(8) . 2_786 ?
S7 K2 K2 59.31(5) 2_686 2_786 ?
S2 K2 K2 52.20(5) 1_665 2_786 ?
S7 K2 K2 51.85(5) 1_655 2_786 ?
Zn1 K2 K2 91.55(5) 2_676 2_786 ?
S3 K2 K2 50.39(5) 1_655 2_776 ?
S1 K2 K2 126.61(7) 1_565 2_776 ?
S2 K2 K2 101.12(7) 2_676 2_776 ?
S3 K2 K2 46.18(4) 2_676 2_776 ?
S7 K2 K2 84.15(6) . 2_776 ?
S7 K2 K2 159.24(7) 2_686 2_776 ?
S2 K2 K2 120.48(7) 1_665 2_776 ?
S7 K2 K2 77.72(5) 1_655 2_776 ?
Zn1 K2 K2 81.21(5) 2_676 2_776 ?
K2 K2 K2 126.33(9) 2_786 2_776 ?
S3 K2 K2 144.43(7) 1_655 2_686 ?
S1 K2 K2 61.14(5) 1_565 2_686 ?
S2 K2 K2 83.82(5) 2_676 2_686 ?
S3 K2 K2 88.32(5) 2_676 2_686 ?
S7 K2 K2 42.79(4) . 2_686 ?
S7 K2 K2 42.64(4) 2_686 2_686 ?
S2 K2 K2 109.91(7) 1_665 2_686 ?
S7 K2 K2 153.08(6) 1_655 2_686 ?
Zn1 K2 K2 70.51(4) 2_676 2_686 ?
K2 K2 K2 101.65(7) 2_786 2_686 ?
K2 K2 K2 124.61(7) 2_776 2_686 ?

_refine_diff_density_max         0.995
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.185

