# Supplementary Information (SI) for Chemical Science.
# 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_K4HgGa9S16Cl
_database_code_depnum_ccdc_archive 'CCDC 2326388'
loop_
_audit_author_name
_audit_author_address
peishaomin
;Fujian Institute of Research of the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-01-18 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            K4HgGa9S16Cl
_chemical_melting_point          'not measured'
_chemical_formula_moiety         K4HgGa9S16Cl
_chemical_formula_sum            'Cd Cl Ga9 K4 S16'
_chemical_formula_weight         1387.23

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'
Cl Cl 0.1484 0.1585 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   8.4110(5)
_cell_length_b                   9.8534(7)
_cell_length_c                   9.8840(11)
_cell_angle_alpha                68.488(9)
_cell_angle_beta                 74.848(7)
_cell_angle_gamma                85.152(5)
_cell_volume                     735.54(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10138
_cell_measurement_theta_min      2.1970
_cell_measurement_theta_max      28.9850

_exptl_crystal_description       block
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.132
_exptl_crystal_F_000             653
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    10.307
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            6584
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.222
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4047
_reflns_number_gt                3769
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.996

_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       'CrysAlisPro 1.171.39.23b (Rigaku FR-X)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku FR-X)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku FR-X)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0630P)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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.034(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4047
_refine_ls_number_parameters     281
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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
K1 K 0.1380(4) 0.1327(3) 0.4012(3) 0.0345(7) Uani 1 1 d . . . . .
K2 K 1.0003(4) 0.9989(3) 1.0015(4) 0.0373(7) Uani 1 1 d . . . . .
K3 K 0.7892(4) 0.4306(4) 0.0928(4) 0.0453(8) Uani 1 1 d . . . . .
K4 K 0.3706(4) 0.3574(3) 0.9278(4) 0.0398(8) Uani 1 1 d . . . . .
Mn1 Mn 0.2867(2) 0.6984(2) 0.5455(2) 0.0163(4) Uani 1 1 d . . . . .
Ga1 Ga 0.98600(15) 0.39742(12) 0.64313(15) 0.0126(3) Uani 1 1 d . . . . .
Ga2 Ga 0.40150(15) 0.79321(12) 0.85085(14) 0.0131(3) Uani 1 1 d . . . . .
Ga3 Ga 0.82576(17) 0.75321(15) 0.69223(18) 0.0152(3) Uani 1 1 d . . . . .
Ga4 Ga 0.58465(17) 0.99771(16) 0.43785(18) 0.0126(3) Uani 1 1 d . . . . .
Ga5 Ga 0.73766(16) 0.65383(13) 0.38398(15) 0.0155(3) Uani 1 1 d . . . . .
Ga6 Ga 0.70292(16) 0.09827(14) 0.73135(15) 0.0138(3) Uani 1 1 d . . . . .
Ga7 Ga 0.42538(15) 0.35511(14) 0.48837(16) 0.0146(4) Uani 1 1 d . . . . .
Ga8 Ga 0.20755(15) 0.60303(13) 0.23183(14) 0.0133(3) Uani 1 1 d . . . . .
Ga9 Ga 0.50694(15) 0.89337(14) 0.14774(16) 0.0143(3) Uani 1 1 d . . . . .
S1 S 0.7591(4) 0.2745(3) 0.8060(3) 0.0155(6) Uani 1 1 d . . . . .
S2 S 0.5128(3) 0.5282(3) 0.5595(3) 0.0154(6) Uani 1 1 d . . . . .
S3 S 0.9560(3) 0.4912(3) 0.3953(3) 0.0133(6) Uani 1 1 d . . . . .
S4 S 0.4584(3) 0.9939(3) 0.9054(3) 0.0129(6) Uani 1 1 d . . . . .
S5 S 0.5426(4) 0.0887(3) 0.2062(3) 0.0197(7) Uani 1 1 d . . . . .
S6 S 0.3509(4) 0.8951(3) 0.6139(3) 0.0144(6) Uani 1 1 d . . . . .
S7 S 0.6502(4) 0.1938(3) 0.4914(3) 0.0131(6) Uani 1 1 d . . . . .
S8 S 0.6024(4) 0.6315(3) 0.8531(4) 0.0193(6) Uani 1 1 d . . . . .
S9 S 0.8089(3) 0.8450(3) 0.4417(3) 0.0139(6) Uani 1 1 d . . . . .
S10 S 0.0314(3) 0.5832(3) 0.7175(3) 0.0158(6) Uani 1 1 d . . . . .
S11 S 0.7206(4) 0.7400(3) 0.1465(4) 0.0191(6) Uani 1 1 d . . . . .
S12 S 0.2498(4) 0.7997(3) 0.2916(3) 0.0164(6) Uani 1 1 d . . . . .
S13 S 0.2015(4) 0.2466(3) 0.6677(4) 0.0186(7) Uani 1 1 d . . . . .
S14 S 0.1626(4) 0.6835(3) 1.0006(3) 0.0164(6) Uani 1 1 d . . . . .
S15 S 0.9147(3) 0.9460(3) 0.7219(4) 0.0188(6) Uani 1 1 d . . . . .
S16 S 0.3941(4) 0.4244(3) 0.2546(3) 0.0184(6) Uani 1 1 d . . . . .
Cl1 Cl 0.0540(4) 0.2208(4) 0.1168(4) 0.0317(7) 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
K1 Cl1 2.880(5) . ?
K1 S15 3.187(4) 1_445 ?
K1 S6 3.280(4) 1_545 ?
K1 S16 3.371(4) . ?
K1 S13 3.389(5) . ?
K1 S5 3.524(4) . ?
K1 S3 3.716(4) 1_455 ?
K1 S12 3.792(4) 1_545 ?
K1 Ga7 3.842(3) . ?
K1 Ga4 3.941(3) 1_545 ?
K1 K4 4.355(4) 1_554 ?
K1 K3 4.814(4) 1_455 ?
K2 Cl1 2.923(5) 1_666 ?
K2 S15 3.254(5) . ?
K2 S11 3.266(4) 1_556 ?
K2 S14 3.289(4) 1_655 ?
K2 S13 3.403(4) 1_665 ?
K2 S1 3.535(4) 1_565 ?
K2 S4 3.720(4) 1_655 ?
K2 Ga6 3.938(3) 1_565 ?
K2 Ga2 4.018(3) 1_655 ?
K2 K4 4.636(4) 1_665 ?
K2 K3 4.771(4) 1_566 ?
K2 K1 5.015(5) 1_666 ?
K3 Cl1 2.903(4) 1_655 ?
K3 S8 3.159(4) 1_554 ?
K3 S11 3.261(5) . ?
K3 S16 3.285(4) . ?
K3 S10 3.556(4) 1_654 ?
K3 S7 3.694(4) . ?
K3 S5 3.756(5) . ?
K3 S1 3.756(5) 1_554 ?
K3 Ga3 4.022(4) 1_554 ?
K3 K4 4.457(5) 1_554 ?
K3 K2 4.771(4) 1_544 ?
K3 K1 4.814(4) 1_655 ?
K4 Cl1 2.925(4) 1_556 ?
K4 S8 3.212(4) . ?
K4 S1 3.318(4) . ?
K4 S2 3.330(5) . ?
K4 S5 3.573(4) 1_556 ?
K4 S16 3.581(5) 1_556 ?
K4 S4 3.671(4) 1_545 ?
K4 S14 3.741(4) . ?
K4 S13 3.750(5) . ?
K4 K1 4.355(4) 1_556 ?
K4 K3 4.457(5) 1_556 ?
K4 K2 4.636(4) 1_445 ?
Mn1 S6 2.416(3) . ?
Mn1 S2 2.424(3) . ?
Mn1 S10 2.424(4) . ?
Mn1 S12 2.430(4) . ?
Ga1 S1 2.248(3) . ?
Ga1 S13 2.250(3) 1_655 ?
Ga1 S10 2.300(3) 1_655 ?
Ga1 S3 2.354(3) . ?
Ga2 S8 2.221(3) . ?
Ga2 S14 2.244(3) . ?
Ga2 S6 2.323(3) . ?
Ga2 S4 2.346(3) . ?
Ga2 K2 4.018(3) 1_455 ?
Ga3 S8 2.217(3) . ?
Ga3 S15 2.240(3) . ?
Ga3 S10 2.300(3) 1_655 ?
Ga3 S9 2.343(3) . ?
Ga3 K3 4.022(4) 1_556 ?
Ga4 S5 2.244(3) 1_565 ?
Ga4 S6 2.275(3) . ?
Ga4 S9 2.311(3) . ?
Ga4 S7 2.323(3) 1_565 ?
Ga4 K1 3.941(3) 1_565 ?
Ga5 S11 2.224(3) . ?
Ga5 S2 2.285(3) . ?
Ga5 S9 2.321(3) . ?
Ga5 S3 2.331(3) . ?
Ga6 S15 2.235(3) 1_545 ?
Ga6 S1 2.245(3) . ?
Ga6 S4 2.336(3) 1_545 ?
Ga6 S7 2.356(3) . ?
Ga6 K2 3.938(3) 1_545 ?
Ga7 S16 2.238(3) . ?
Ga7 S13 2.244(3) . ?
Ga7 S2 2.303(3) . ?
Ga7 S7 2.364(3) . ?
Ga8 S16 2.244(3) . ?
Ga8 S14 2.251(3) 1_554 ?
Ga8 S12 2.301(3) . ?
Ga8 S3 2.367(3) 1_455 ?
Ga9 S11 2.249(3) . ?
Ga9 S5 2.265(3) 1_565 ?
Ga9 S12 2.306(3) . ?
Ga9 S4 2.364(3) 1_554 ?
S1 K2 3.535(4) 1_545 ?
S1 K3 3.756(5) 1_556 ?
S3 Ga8 2.367(3) 1_655 ?
S3 K1 3.716(4) 1_655 ?
S4 Ga6 2.336(3) 1_565 ?
S4 Ga9 2.364(3) 1_556 ?
S4 K4 3.670(4) 1_565 ?
S4 K2 3.720(4) 1_455 ?
S5 Ga4 2.244(3) 1_545 ?
S5 Ga9 2.265(3) 1_545 ?
S5 K4 3.573(4) 1_554 ?
S6 K1 3.280(4) 1_565 ?
S7 Ga4 2.323(3) 1_545 ?
S8 K3 3.159(4) 1_556 ?
S10 Ga1 2.300(3) 1_455 ?
S10 Ga3 2.300(3) 1_455 ?
S10 K3 3.556(4) 1_456 ?
S11 K2 3.266(4) 1_554 ?
S12 K1 3.792(4) 1_565 ?
S13 Ga1 2.250(3) 1_455 ?
S13 K2 3.403(4) 1_445 ?
S14 Ga8 2.251(3) 1_556 ?
S14 K2 3.289(4) 1_455 ?
S15 Ga6 2.235(3) 1_565 ?
S15 K1 3.187(4) 1_665 ?
S16 K4 3.581(5) 1_554 ?
Cl1 K3 2.903(4) 1_455 ?
Cl1 K2 2.923(5) 1_444 ?
Cl1 K4 2.925(4) 1_554 ?

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
Cl1 K1 S15 126.88(14) . 1_445 ?
Cl1 K1 S6 143.13(14) . 1_545 ?
S15 K1 S6 67.42(9) 1_445 1_545 ?
Cl1 K1 S16 88.27(11) . . ?
S15 K1 S16 137.36(13) 1_445 . ?
S6 K1 S16 100.12(11) 1_545 . ?
Cl1 K1 S13 145.35(13) . . ?
S15 K1 S13 69.97(10) 1_445 . ?
S6 K1 S13 68.55(10) 1_545 . ?
S16 K1 S13 67.60(9) . . ?
Cl1 K1 S5 86.62(12) . . ?
S15 K1 S5 132.60(12) 1_445 . ?
S6 K1 S5 66.51(9) 1_545 . ?
S16 K1 S5 62.69(8) . . ?
S13 K1 S5 102.46(11) . . ?
Cl1 K1 S3 82.15(11) . 1_455 ?
S15 K1 S3 95.93(10) 1_445 1_455 ?
S6 K1 S3 133.48(13) 1_545 1_455 ?
S16 K1 S3 62.30(8) . 1_455 ?
S13 K1 S3 64.94(8) . 1_455 ?
S5 K1 S3 124.01(10) . 1_455 ?
Cl1 K1 S12 77.62(11) . 1_545 ?
S15 K1 S12 92.67(10) 1_445 1_545 ?
S6 K1 S12 67.22(9) 1_545 1_545 ?
S16 K1 S12 120.93(11) . 1_545 ?
S13 K1 S12 135.77(11) . 1_545 ?
S5 K1 S12 59.47(8) . 1_545 ?
S3 K1 S12 159.29(12) 1_455 1_545 ?
Cl1 K1 Ga7 123.46(11) . . ?
S15 K1 Ga7 104.26(10) 1_445 . ?
S6 K1 Ga7 73.65(8) 1_545 . ?
S16 K1 Ga7 35.39(6) . . ?
S13 K1 Ga7 35.47(6) . . ?
S5 K1 Ga7 72.72(8) . . ?
S3 K1 Ga7 68.98(7) 1_455 . ?
S12 K1 Ga7 126.80(10) 1_545 . ?
Cl1 K1 Ga4 120.81(12) . 1_545 ?
S15 K1 Ga4 102.37(10) 1_445 1_545 ?
S6 K1 Ga4 35.24(6) 1_545 1_545 ?
S16 K1 Ga4 71.18(8) . 1_545 ?
S13 K1 Ga4 75.84(8) . 1_545 ?
S5 K1 Ga4 34.41(6) . 1_545 ?
S3 K1 Ga4 127.33(10) 1_455 1_545 ?
S12 K1 Ga4 68.50(7) 1_545 1_545 ?
Ga7 K1 Ga4 58.77(5) . 1_545 ?
Cl1 K1 K4 41.78(9) . 1_554 ?
S15 K1 K4 168.22(12) 1_445 1_554 ?
S6 K1 K4 119.16(10) 1_545 1_554 ?
S16 K1 K4 53.40(8) . 1_554 ?
S13 K1 K4 121.00(10) . 1_554 ?
S5 K1 K4 52.65(7) . 1_554 ?
S3 K1 K4 86.01(8) 1_455 1_554 ?
S12 K1 K4 81.92(9) 1_545 1_554 ?
Ga7 K1 K4 87.30(7) . 1_554 ?
Ga4 K1 K4 85.45(8) 1_545 1_554 ?
Cl1 K1 K3 33.82(9) . 1_455 ?
S15 K1 K3 109.13(10) 1_445 1_455 ?
S6 K1 K3 172.95(11) 1_545 1_455 ?
S16 K1 K3 86.54(9) . 1_455 ?
S13 K1 K3 116.63(9) . 1_455 ?
S5 K1 K3 115.33(10) . 1_455 ?
S3 K1 K3 51.92(8) 1_455 1_455 ?
S12 K1 K3 107.42(10) 1_545 1_455 ?
Ga7 K1 K3 113.38(8) . 1_455 ?
Ga4 K1 K3 148.44(9) 1_545 1_455 ?
K4 K1 K3 63.14(7) 1_554 1_455 ?
Cl1 K2 S15 144.47(13) 1_666 . ?
Cl1 K2 S11 128.84(14) 1_666 1_556 ?
S15 K2 S11 73.24(10) . 1_556 ?
Cl1 K2 S14 136.33(13) 1_666 1_655 ?
S15 K2 S14 73.97(10) . 1_655 ?
S11 K2 S14 68.60(9) 1_556 1_655 ?
Cl1 K2 S13 82.88(11) 1_666 1_665 ?
S15 K2 S13 69.03(10) . 1_665 ?
S11 K2 S13 141.94(14) 1_556 1_665 ?
S14 K2 S13 104.68(11) 1_655 1_665 ?
Cl1 K2 S1 82.77(10) 1_666 1_565 ?
S15 K2 S1 65.56(9) . 1_565 ?
S11 K2 S1 96.78(10) 1_556 1_565 ?
S14 K2 S1 139.46(13) 1_655 1_565 ?
S13 K2 S1 63.22(9) 1_665 1_565 ?
Cl1 K2 S4 82.01(11) 1_666 1_655 ?
S15 K2 S4 102.71(11) . 1_655 ?
S11 K2 S4 132.64(11) 1_556 1_655 ?
S14 K2 S4 65.17(8) 1_655 1_655 ?
S13 K2 S4 62.79(8) 1_665 1_655 ?
S1 K2 S4 125.18(11) 1_565 1_655 ?
Cl1 K2 Ga6 117.12(10) 1_666 1_565 ?
S15 K2 Ga6 34.58(6) . 1_565 ?
S11 K2 Ga6 73.64(9) 1_556 1_565 ?
S14 K2 Ga6 106.00(10) 1_655 1_565 ?
S13 K2 Ga6 72.66(8) 1_665 1_565 ?
S1 K2 Ga6 34.44(6) 1_565 1_565 ?
S4 K2 Ga6 128.81(10) 1_655 1_565 ?
Cl1 K2 Ga2 116.66(11) 1_666 1_655 ?
S15 K2 Ga2 77.20(9) . 1_655 ?
S11 K2 Ga2 101.95(9) 1_556 1_655 ?
S14 K2 Ga2 33.95(6) 1_655 1_655 ?
S13 K2 Ga2 74.58(8) 1_665 1_655 ?
S1 K2 Ga2 130.96(11) 1_565 1_655 ?
S4 K2 Ga2 35.04(6) 1_655 1_655 ?
Ga6 K2 Ga2 111.01(8) 1_565 1_655 ?
Cl1 K2 K4 37.57(8) 1_666 1_665 ?
S15 K2 K4 121.92(10) . 1_665 ?
S11 K2 K4 164.68(12) 1_556 1_665 ?
S14 K2 K4 115.56(10) 1_655 1_665 ?
S13 K2 K4 52.95(8) 1_665 1_665 ?
S1 K2 K4 88.70(8) 1_565 1_665 ?
S4 K2 K4 50.67(7) 1_655 1_665 ?
Ga6 K2 K4 117.02(8) 1_565 1_665 ?
Ga2 K2 K4 84.86(7) 1_655 1_665 ?
Cl1 K2 K3 34.90(8) 1_666 1_566 ?
S15 K2 K3 116.72(10) . 1_566 ?
S11 K2 K3 111.35(10) 1_556 1_566 ?
S14 K2 K3 169.12(12) 1_655 1_566 ?
S13 K2 K3 82.10(8) 1_665 1_566 ?
S1 K2 K3 51.17(8) 1_565 1_566 ?
S4 K2 K3 112.06(9) 1_655 1_566 ?
Ga6 K2 K3 84.01(7) 1_565 1_566 ?
Ga2 K2 K3 146.29(9) 1_655 1_566 ?
K4 K2 K3 61.57(7) 1_665 1_566 ?
Cl1 K2 K1 29.97(8) 1_666 1_666 ?
S15 K2 K1 174.36(10) . 1_666 ?
S11 K2 K1 111.26(10) 1_556 1_666 ?
S14 K2 K1 110.60(10) 1_655 1_666 ?
S13 K2 K1 106.14(9) 1_665 1_666 ?
S1 K2 K1 109.94(9) 1_565 1_666 ?
S4 K2 K1 76.90(8) 1_655 1_666 ?
Ga6 K2 K1 142.18(8) 1_565 1_666 ?
Ga2 K2 K1 104.64(7) 1_655 1_666 ?
K4 K2 K1 53.47(6) 1_665 1_666 ?
K3 K2 K1 58.86(7) 1_566 1_666 ?
Cl1 K3 S8 139.89(15) 1_655 1_554 ?
Cl1 K3 S11 134.62(16) 1_655 . ?
S8 K3 S11 72.73(10) 1_554 . ?
Cl1 K3 S16 135.65(14) 1_655 . ?
S8 K3 S16 71.00(10) 1_554 . ?
S11 K3 S16 74.86(10) . . ?
Cl1 K3 S10 82.28(11) 1_655 1_654 ?
S8 K3 S10 63.76(9) 1_554 1_654 ?
S11 K3 S10 95.54(11) . 1_654 ?
S16 K3 S10 134.51(13) . 1_654 ?
Cl1 K3 S7 79.51(11) 1_655 . ?
S8 K3 S7 133.35(13) 1_554 . ?
S11 K3 S7 96.41(11) . . ?
S16 K3 S7 62.40(9) . . ?
S10 K3 S7 161.76(12) 1_654 . ?
Cl1 K3 S5 80.92(11) 1_655 . ?
S8 K3 S5 96.79(12) 1_554 . ?
S11 K3 S5 135.32(13) . . ?
S16 K3 S5 60.86(9) . . ?
S10 K3 S5 119.05(12) 1_654 . ?
S7 K3 S5 59.02(8) . . ?
Cl1 K3 S1 79.18(11) 1_655 1_554 ?
S8 K3 S1 65.97(10) 1_554 1_554 ?
S11 K3 S1 138.07(12) . 1_554 ?
S16 K3 S1 97.67(11) . 1_554 ?
S10 K3 S1 60.11(8) 1_654 1_554 ?
S7 K3 S1 116.88(12) . 1_554 ?
S5 K3 S1 59.29(9) . 1_554 ?
Cl1 K3 Ga3 116.93(12) 1_655 1_554 ?
S8 K3 Ga3 33.30(6) 1_554 1_554 ?
S11 K3 Ga3 71.47(8) . 1_554 ?
S16 K3 Ga3 102.78(9) . 1_554 ?
S10 K3 Ga3 34.65(6) 1_654 1_554 ?
S7 K3 Ga3 163.51(10) . 1_554 ?
S5 K3 Ga3 121.97(11) . 1_554 ?
S1 K3 Ga3 70.22(8) 1_554 1_554 ?
Cl1 K3 K4 118.88(13) 1_655 1_554 ?
S8 K3 K4 46.09(8) 1_554 1_554 ?
S11 K3 K4 106.43(10) . 1_554 ?
S16 K3 K4 52.48(8) . 1_554 ?
S10 K3 K4 90.56(10) 1_654 1_554 ?
S7 K3 K4 99.20(10) . 1_554 ?
S5 K3 K4 50.69(8) . 1_554 ?
S1 K3 K4 46.69(8) 1_554 1_554 ?
Ga3 K3 K4 74.56(7) 1_554 1_554 ?
Cl1 K3 K2 35.17(9) 1_655 1_544 ?
S8 K3 K2 113.03(12) 1_554 1_544 ?
S11 K3 K2 168.72(12) . 1_544 ?
S16 K3 K2 115.90(11) . 1_544 ?
S10 K3 K2 79.30(8) 1_654 1_544 ?
S7 K3 K2 86.43(9) . 1_544 ?
S5 K3 K2 55.10(8) . 1_544 ?
S1 K3 K2 47.15(7) 1_554 1_544 ?
Ga3 K3 K2 107.66(8) 1_554 1_544 ?
K4 K3 K2 83.78(8) 1_554 1_544 ?
Cl1 K3 K1 33.52(9) 1_655 1_655 ?
S8 K3 K1 172.19(12) 1_554 1_655 ?
S11 K3 K1 109.90(11) . 1_655 ?
S16 K3 K1 116.68(10) . 1_655 ?
S10 K3 K1 108.46(10) 1_654 1_655 ?
S7 K3 K1 54.28(7) . 1_655 ?
S5 K3 K1 86.39(9) . 1_655 ?
S1 K3 K1 110.15(9) 1_554 1_655 ?
Ga3 K3 K1 139.68(9) 1_554 1_655 ?
K4 K3 K1 136.61(10) 1_554 1_655 ?
K2 K3 K1 63.10(7) 1_544 1_655 ?
Cl1 K4 S8 141.54(14) 1_556 . ?
Cl1 K4 S1 141.29(13) 1_556 . ?
S8 K4 S1 71.11(10) . . ?
Cl1 K4 S2 133.46(15) 1_556 . ?
S8 K4 S2 68.21(10) . . ?
S1 K4 S2 67.87(10) . . ?
Cl1 K4 S5 85.05(11) 1_556 1_556 ?
S8 K4 S5 99.55(12) . 1_556 ?
S1 K4 S5 65.14(9) . 1_556 ?
S2 K4 S5 132.84(13) . 1_556 ?
Cl1 K4 S16 83.67(11) 1_556 1_556 ?
S8 K4 S16 66.62(10) . 1_556 ?
S1 K4 S16 100.57(11) . 1_556 ?
S2 K4 S16 134.66(12) . 1_556 ?
S5 K4 S16 60.22(8) 1_556 1_556 ?
Cl1 K4 S4 82.87(11) 1_556 1_545 ?
S8 K4 S4 132.71(12) . 1_545 ?
S1 K4 S4 61.60(8) . 1_545 ?
S2 K4 S4 93.39(10) . 1_545 ?
S5 K4 S4 60.86(8) 1_556 1_545 ?
S16 K4 S4 120.33(11) 1_556 1_545 ?
Cl1 K4 S14 81.35(11) 1_556 . ?
S8 K4 S14 63.22(9) . . ?
S1 K4 S14 134.31(12) . . ?
S2 K4 S14 95.45(10) . . ?
S5 K4 S14 120.17(12) 1_556 . ?
S16 K4 S14 60.50(8) 1_556 . ?
S4 K4 S14 163.98(12) 1_545 . ?
Cl1 K4 S13 76.94(11) 1_556 . ?
S8 K4 S13 129.21(12) . . ?
S1 K4 S13 96.27(10) . . ?
S2 K4 S13 61.65(9) . . ?
S5 K4 S13 119.80(10) 1_556 . ?
S16 K4 S13 160.43(12) 1_556 . ?
S4 K4 S13 60.18(8) 1_545 . ?
S14 K4 S13 113.10(11) . . ?
Cl1 K4 K1 41.00(9) 1_556 1_556 ?
S8 K4 K1 115.70(11) . 1_556 ?
S1 K4 K1 116.77(10) . 1_556 ?
S2 K4 K1 174.42(12) . 1_556 ?
S5 K4 K1 51.64(8) 1_556 1_556 ?
S16 K4 K1 49.08(8) 1_556 1_556 ?
S4 K4 K1 86.59(8) 1_545 1_556 ?
S14 K4 K1 83.33(8) . 1_556 ?
S13 K4 K1 113.81(9) . 1_556 ?
Cl1 K4 K3 125.61(13) 1_556 1_556 ?
S8 K4 K3 45.12(8) . 1_556 ?
S1 K4 K3 55.47(8) . 1_556 ?
S2 K4 K3 100.61(10) . 1_556 ?
S5 K4 K3 54.43(8) 1_556 1_556 ?
S16 K4 K3 46.68(8) 1_556 1_556 ?
S4 K4 K3 102.20(9) 1_545 1_556 ?
S14 K4 K3 89.28(9) . 1_556 ?
S13 K4 K3 151.63(11) . 1_556 ?
K1 K4 K3 84.83(8) 1_556 1_556 ?
Cl1 K4 K2 37.55(9) 1_556 1_445 ?
S8 K4 K2 173.43(12) . 1_445 ?
S1 K4 K2 112.90(10) . 1_445 ?
S2 K4 K2 107.98(11) . 1_445 ?
S5 K4 K2 86.96(9) 1_556 1_445 ?
S16 K4 K2 116.57(10) 1_556 1_445 ?
S4 K4 K2 51.63(7) 1_545 1_445 ?
S14 K4 K2 112.70(10) . 1_445 ?
S13 K4 K2 46.41(7) . 1_445 ?
K1 K4 K2 67.72(7) 1_556 1_445 ?
K3 K4 K2 141.38(9) 1_556 1_445 ?
S6 Mn1 S2 108.49(13) . . ?
S6 Mn1 S10 108.15(12) . . ?
S2 Mn1 S10 111.57(12) . . ?
S6 Mn1 S12 108.67(12) . . ?
S2 Mn1 S12 110.58(13) . . ?
S10 Mn1 S12 109.30(12) . . ?
S1 Ga1 S13 107.93(11) . 1_655 ?
S1 Ga1 S10 107.44(11) . 1_655 ?
S13 Ga1 S10 106.66(12) 1_655 1_655 ?
S1 Ga1 S3 111.67(12) . . ?
S13 Ga1 S3 112.30(12) 1_655 . ?
S10 Ga1 S3 110.58(12) 1_655 . ?
S8 Ga2 S14 110.63(12) . . ?
S8 Ga2 S6 110.79(12) . . ?
S14 Ga2 S6 104.32(12) . . ?
S8 Ga2 S4 114.60(12) . . ?
S14 Ga2 S4 111.36(12) . . ?
S6 Ga2 S4 104.48(11) . . ?
S8 Ga2 K2 159.71(10) . 1_455 ?
S14 Ga2 K2 54.92(9) . 1_455 ?
S6 Ga2 K2 87.95(9) . 1_455 ?
S4 Ga2 K2 65.53(9) . 1_455 ?
S8 Ga3 S15 119.54(13) . . ?
S8 Ga3 S10 104.11(12) . 1_655 ?
S15 Ga3 S10 106.56(11) . 1_655 ?
S8 Ga3 S9 113.98(12) . . ?
S15 Ga3 S9 103.25(12) . . ?
S10 Ga3 S9 108.96(11) 1_655 . ?
S8 Ga3 K3 51.47(10) . 1_556 ?
S15 Ga3 K3 104.08(11) . 1_556 ?
S10 Ga3 K3 61.55(9) 1_655 1_556 ?
S9 Ga3 K3 152.64(10) . 1_556 ?
S5 Ga4 S6 111.58(13) 1_565 . ?
S5 Ga4 S9 109.99(13) 1_565 . ?
S6 Ga4 S9 114.37(11) . . ?
S5 Ga4 S7 106.93(12) 1_565 1_565 ?
S6 Ga4 S7 106.12(12) . 1_565 ?
S9 Ga4 S7 107.42(11) . 1_565 ?
S5 Ga4 K1 62.57(10) 1_565 1_565 ?
S6 Ga4 K1 56.31(9) . 1_565 ?
S9 Ga4 K1 157.45(10) . 1_565 ?
S7 Ga4 K1 95.11(10) 1_565 1_565 ?
S11 Ga5 S2 116.54(13) . . ?
S11 Ga5 S9 108.52(13) . . ?
S2 Ga5 S9 111.10(12) . . ?
S11 Ga5 S3 106.28(13) . . ?
S2 Ga5 S3 106.62(11) . . ?
S9 Ga5 S3 107.29(12) . . ?
S15 Ga6 S1 110.58(12) 1_545 . ?
S15 Ga6 S4 115.34(12) 1_545 1_545 ?
S1 Ga6 S4 103.21(11) . 1_545 ?
S15 Ga6 S7 107.72(12) 1_545 . ?
S1 Ga6 S7 112.06(11) . . ?
S4 Ga6 S7 107.96(12) 1_545 . ?
S15 Ga6 K2 55.72(10) 1_545 1_545 ?
S1 Ga6 K2 62.91(9) . 1_545 ?
S4 Ga6 K2 99.55(9) 1_545 1_545 ?
S7 Ga6 K2 152.33(10) . 1_545 ?
S16 Ga7 S13 114.08(13) . . ?
S16 Ga7 S2 117.89(12) . . ?
S13 Ga7 S2 106.58(12) . . ?
S16 Ga7 S7 104.20(12) . . ?
S13 Ga7 S7 111.08(11) . . ?
S2 Ga7 S7 102.34(11) . . ?
S16 Ga7 K1 60.73(9) . . ?
S13 Ga7 K1 61.19(10) . . ?
S2 Ga7 K1 160.09(10) . . ?
S7 Ga7 K1 96.99(9) . . ?
S16 Ga8 S14 110.40(12) . 1_554 ?
S16 Ga8 S12 118.62(13) . . ?
S14 Ga8 S12 109.26(12) 1_554 . ?
S16 Ga8 S3 105.76(12) . 1_455 ?
S14 Ga8 S3 104.98(12) 1_554 1_455 ?
S12 Ga8 S3 106.85(11) . 1_455 ?
S11 Ga9 S5 115.36(13) . 1_565 ?
S11 Ga9 S12 118.59(12) . . ?
S5 Ga9 S12 105.38(12) 1_565 . ?
S11 Ga9 S4 109.77(12) . 1_554 ?
S5 Ga9 S4 104.85(11) 1_565 1_554 ?
S12 Ga9 S4 101.18(11) . 1_554 ?
Ga6 S1 Ga1 108.70(13) . . ?
Ga6 S1 K4 96.34(11) . . ?
Ga1 S1 K4 135.93(12) . . ?
Ga6 S1 K2 82.65(10) . 1_545 ?
Ga1 S1 K2 91.34(11) . 1_545 ?
K4 S1 K2 128.25(12) . 1_545 ?
Ga6 S1 K3 154.31(13) . 1_556 ?
Ga1 S1 K3 91.92(11) . 1_556 ?
K4 S1 K3 77.84(10) . 1_556 ?
K2 S1 K3 81.69(10) 1_545 1_556 ?
Ga5 S2 Ga7 110.93(13) . . ?
Ga5 S2 Mn1 106.22(12) . . ?
Ga7 S2 Mn1 102.02(13) . . ?
Ga5 S2 K4 141.91(14) . . ?
Ga7 S2 K4 96.39(11) . . ?
Mn1 S2 K4 92.78(12) . . ?
Ga5 S3 Ga1 108.57(13) . . ?
Ga5 S3 Ga8 112.42(12) . 1_655 ?
Ga1 S3 Ga8 108.85(12) . 1_655 ?
Ga5 S3 K1 151.56(13) . 1_655 ?
Ga1 S3 K1 80.87(9) . 1_655 ?
Ga8 S3 K1 88.27(9) 1_655 1_655 ?
Ga6 S4 Ga2 105.96(12) 1_565 . ?
Ga6 S4 Ga9 109.07(12) 1_565 1_556 ?
Ga2 S4 Ga9 105.21(11) . 1_556 ?
Ga6 S4 K4 85.87(9) 1_565 1_565 ?
Ga2 S4 K4 152.82(13) . 1_565 ?
Ga9 S4 K4 93.34(11) 1_556 1_565 ?
Ga6 S4 K2 146.70(12) 1_565 1_455 ?
Ga2 S4 K2 79.43(9) . 1_455 ?
Ga9 S4 K2 100.71(11) 1_556 1_455 ?
K4 S4 K2 77.70(9) 1_565 1_455 ?
Ga4 S5 Ga9 105.97(13) 1_545 1_545 ?
Ga4 S5 K1 83.02(11) 1_545 . ?
Ga9 S5 K1 100.64(12) 1_545 . ?
Ga4 S5 K4 150.67(14) 1_545 1_554 ?
Ga9 S5 K4 97.72(12) 1_545 1_554 ?
K1 S5 K4 75.71(10) . 1_554 ?
Ga4 S5 K3 93.91(12) 1_545 . ?
Ga9 S5 K3 145.70(14) 1_545 . ?
K1 S5 K3 109.44(11) . . ?
K4 S5 K3 74.87(9) 1_554 . ?
Ga4 S6 Ga2 110.67(13) . . ?
Ga4 S6 Mn1 103.97(13) . . ?
Ga2 S6 Mn1 107.76(12) . . ?
Ga4 S6 K1 88.45(10) . 1_565 ?
Ga2 S6 K1 146.41(13) . 1_565 ?
Mn1 S6 K1 93.15(12) . 1_565 ?
Ga4 S7 Ga6 107.13(12) 1_545 . ?
Ga4 S7 Ga7 109.12(12) 1_545 . ?
Ga6 S7 Ga7 110.81(12) . . ?
Ga4 S7 K3 94.16(12) 1_545 . ?
Ga6 S7 K3 147.88(13) . . ?
Ga7 S7 K3 83.30(10) . . ?
Ga3 S8 Ga2 106.44(13) . . ?
Ga3 S8 K3 95.23(12) . 1_556 ?
Ga2 S8 K3 135.70(15) . 1_556 ?
Ga3 S8 K4 142.24(15) . . ?
Ga2 S8 K4 96.14(12) . . ?
K3 S8 K4 88.79(12) 1_556 . ?
Ga4 S9 Ga5 105.78(12) . . ?
Ga4 S9 Ga3 105.02(12) . . ?
Ga5 S9 Ga3 108.23(12) . . ?
Ga1 S10 Ga3 111.46(13) 1_455 1_455 ?
Ga1 S10 Mn1 104.79(12) 1_455 . ?
Ga3 S10 Mn1 108.51(12) 1_455 . ?
Ga1 S10 K3 96.29(11) 1_455 1_456 ?
Ga3 S10 K3 83.80(10) 1_455 1_456 ?
Mn1 S10 K3 148.97(14) . 1_456 ?
Ga5 S11 Ga9 103.52(13) . . ?
Ga5 S11 K3 96.16(12) . . ?
Ga9 S11 K3 134.84(15) . . ?
Ga5 S11 K2 100.28(13) . 1_554 ?
Ga9 S11 K2 94.52(12) . 1_554 ?
K3 S11 K2 121.59(13) . 1_554 ?
Ga8 S12 Ga9 106.31(13) . . ?
Ga8 S12 Mn1 105.84(12) . . ?
Ga9 S12 Mn1 103.46(13) . . ?
Ga8 S12 K1 157.20(13) . 1_565 ?
Ga9 S12 K1 92.63(10) . 1_565 ?
Mn1 S12 K1 81.21(10) . 1_565 ?
Ga7 S13 Ga1 109.21(12) . 1_455 ?
Ga7 S13 K1 83.35(11) . . ?
Ga1 S13 K1 90.08(12) 1_455 . ?
Ga7 S13 K2 154.58(14) . 1_445 ?
Ga1 S13 K2 94.79(11) 1_455 1_445 ?
K1 S13 K2 105.47(11) . 1_445 ?
Ga7 S13 K4 86.61(11) . . ?
Ga1 S13 K4 100.73(12) 1_455 . ?
K1 S13 K4 167.20(11) . . ?
K2 S13 K4 80.64(10) 1_445 . ?
Ga2 S14 Ga8 103.63(13) . 1_556 ?
Ga2 S14 K2 91.13(11) . 1_455 ?
Ga8 S14 K2 97.63(12) 1_556 1_455 ?
Ga2 S14 K4 82.29(10) . . ?
Ga8 S14 K4 91.11(11) 1_556 . ?
K2 S14 K4 170.11(12) 1_455 . ?
Ga6 S15 Ga3 106.99(13) 1_565 . ?
Ga6 S15 K1 98.72(12) 1_565 1_665 ?
Ga3 S15 K1 105.44(13) . 1_665 ?
Ga6 S15 K2 89.70(12) 1_565 . ?
Ga3 S15 K2 134.01(14) . . ?
K1 S15 K2 114.12(12) 1_665 . ?
Ga7 S16 Ga8 106.42(13) . . ?
Ga7 S16 K3 95.48(12) . . ?
Ga8 S16 K3 131.01(13) . . ?
Ga7 S16 K1 83.88(11) . . ?
Ga8 S16 K1 99.43(12) . . ?
K3 S16 K1 126.55(12) . . ?
Ga7 S16 K4 153.32(13) . 1_554 ?
Ga8 S16 K4 95.45(11) . 1_554 ?
K3 S16 K4 80.84(10) . 1_554 ?
K1 S16 K4 77.52(10) . 1_554 ?
K1 Cl1 K3 112.66(15) . 1_455 ?
K1 Cl1 K2 119.56(14) . 1_444 ?
K3 Cl1 K2 109.93(14) 1_455 1_444 ?
K1 Cl1 K4 97.22(14) . 1_554 ?
K3 Cl1 K4 111.45(14) 1_455 1_554 ?
K2 Cl1 K4 104.88(14) 1_444 1_554 ?

_refine_diff_density_max         2.669
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.255

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_K4HgGa9S16Cl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2326389'
loop_
_audit_author_name
_audit_author_address
peishaomin
;Fujian Institute of Research of the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-01-18 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            K4HgGa9S16Cl
_chemical_melting_point          'not measured'
_chemical_formula_moiety         K4HgGa9S16Cl
_chemical_formula_sum            'Cl Ga9 Hg K4 S16'
_chemical_formula_weight         1532.88

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'
Cl Cl 0.1484 0.1585 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   8.4316(3)
_cell_length_b                   9.8787(4)
_cell_length_c                   9.8986(4)
_cell_angle_alpha                68.220(4)
_cell_angle_beta                 74.878(3)
_cell_angle_gamma                84.986(3)
_cell_volume                     739.08(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5965
_cell_measurement_theta_min      2.2110
_cell_measurement_theta_max      29.1080

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.444
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.111
_exptl_absorpt_coefficient_mu    15.017
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.08103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            6925
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.220
_diffrn_reflns_theta_max         25.495
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4278
_reflns_number_gt                3736
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0640P)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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.980(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4278
_refine_ls_number_parameters     281
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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
K1 K 0.1366(7) 0.1339(5) 0.4020(6) 0.0399(13) Uani 1 1 d . . . . .
K2 K 1.0001(7) 0.9988(5) 0.9993(6) 0.0421(13) Uani 1 1 d . . . . .
K3 K 0.7880(8) 0.4304(6) 0.0951(6) 0.0499(15) Uani 1 1 d . . . . .
K4 K 0.3678(7) 0.3580(6) 0.9275(6) 0.0452(14) Uani 1 1 d . . . . .
Hg1 Hg 0.28466(9) 0.69886(7) 0.54766(8) 0.0242(3) Uani 1 1 d . . . . .
Ga1 Ga 0.9849(4) 0.3968(3) 0.6432(3) 0.0134(5) Uani 1 1 d . . . . .
Ga2 Ga 0.3997(3) 0.7949(3) 0.8510(3) 0.0141(5) Uani 1 1 d . . . . .
Ga3 Ga 0.8219(3) 0.7519(3) 0.6932(3) 0.0143(5) Uani 1 1 d . . . . .
Ga4 Ga 0.5848(3) 0.9988(2) 0.4378(2) 0.0141(6) Uani 1 1 d . . . . .
Ga5 Ga 0.7383(3) 0.6530(2) 0.3841(3) 0.0164(5) Uani 1 1 d . . . . .
Ga6 Ga 0.7028(3) 0.0975(2) 0.7310(2) 0.0109(5) Uani 1 1 d . . . . .
Ga7 Ga 0.4260(3) 0.3551(2) 0.4886(3) 0.0174(5) Uani 1 1 d . . . . .
Ga8 Ga 0.2072(3) 0.6043(2) 0.2300(2) 0.0159(6) Uani 1 1 d . . . . .
Ga9 Ga 0.5045(3) 0.8947(2) 0.1475(3) 0.0142(5) Uani 1 1 d . . . . .
S1 S 0.7597(7) 0.2715(5) 0.8064(6) 0.0185(11) Uani 1 1 d . . . . .
S2 S 0.5212(6) 0.5212(5) 0.5632(6) 0.0191(11) Uani 1 1 d . . . . .
S3 S 0.9577(6) 0.4922(5) 0.3951(5) 0.0150(10) Uani 1 1 d . . . . .
S4 S 0.4581(6) 0.9947(5) 0.9049(5) 0.0156(10) Uani 1 1 d . . . . .
S5 S 0.5387(7) 0.0881(5) 0.2084(6) 0.0221(12) Uani 1 1 d . . . . .
S6 S 0.3496(6) 0.9056(5) 0.6154(5) 0.0152(10) Uani 1 1 d . . . . .
S7 S 0.6518(6) 0.1953(5) 0.4885(5) 0.0133(10) Uani 1 1 d . . . . .
S8 S 0.5981(6) 0.6307(5) 0.8546(6) 0.0192(11) Uani 1 1 d . . . . .
S9 S 0.8066(6) 0.8437(5) 0.4424(5) 0.0153(10) Uani 1 1 d . . . . .
S10 S 0.0223(6) 0.5777(5) 0.7260(5) 0.0184(11) Uani 1 1 d . . . . .
S11 S 0.7194(7) 0.7411(6) 0.1477(6) 0.0231(11) Uani 1 1 d . . . . .
S12 S 0.2453(6) 0.8050(5) 0.2829(5) 0.0181(11) Uani 1 1 d . . . . .
S13 S 0.2027(7) 0.2482(5) 0.6676(6) 0.0210(11) Uani 1 1 d . . . . .
S14 S 0.1629(7) 0.6838(5) 0.9998(6) 0.0178(10) Uani 1 1 d . . . . .
S15 S 0.9136(7) 0.9433(5) 0.7221(6) 0.0226(11) Uani 1 1 d . . . . .
S16 S 0.3944(7) 0.4260(6) 0.2550(6) 0.0214(11) Uani 1 1 d . . . . .
Cl1 Cl 0.0526(8) 0.2200(6) 0.1168(7) 0.0345(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
K1 Cl1 2.889(7) . ?
K1 S15 3.194(8) 1_445 ?
K1 S6 3.242(7) 1_545 ?
K1 S16 3.391(7) . ?
K1 S13 3.403(7) . ?
K1 S5 3.515(8) . ?
K1 S3 3.709(7) 1_455 ?
K1 Ga7 3.858(5) . ?
K1 Ga4 3.957(6) 1_545 ?
K1 Hg1 4.184(5) 1_545 ?
K1 K4 4.362(8) 1_554 ?
K1 K3 4.795(8) 1_455 ?
K2 Cl1 2.941(7) 1_666 ?
K2 S15 3.255(7) . ?
K2 S11 3.272(8) 1_556 ?
K2 S14 3.288(7) 1_655 ?
K2 S13 3.402(8) 1_665 ?
K2 S1 3.501(7) 1_565 ?
K2 S4 3.728(8) 1_655 ?
K2 S12 3.764(7) 1_656 ?
K2 Ga6 3.926(6) 1_565 ?
K2 Ga2 3.999(6) 1_655 ?
K2 K4 4.649(7) 1_665 ?
K2 K3 4.802(7) 1_566 ?
K3 Cl1 2.907(7) 1_655 ?
K3 S8 3.176(7) 1_554 ?
K3 S16 3.280(8) . ?
K3 S11 3.278(8) . ?
K3 S10 3.487(8) 1_654 ?
K3 S7 3.647(7) . ?
K3 S5 3.783(8) . ?
K3 Ga3 4.023(6) 1_554 ?
K3 K4 4.495(9) 1_554 ?
K3 K1 4.795(8) 1_655 ?
K3 K2 4.802(7) 1_544 ?
K3 K4 4.817(9) 1_654 ?
K4 Cl1 2.928(8) 1_556 ?
K4 S8 3.208(7) . ?
K4 S2 3.300(8) . ?
K4 S1 3.359(8) . ?
K4 S5 3.583(7) 1_556 ?
K4 S16 3.611(7) 1_556 ?
K4 S4 3.679(6) 1_545 ?
K4 S13 3.733(7) . ?
K4 S14 3.735(7) . ?
K4 Hg1 4.187(6) . ?
K4 K1 4.362(8) 1_556 ?
K4 K3 4.495(9) 1_556 ?
Hg1 S10 2.510(5) . ?
Hg1 S6 2.515(4) . ?
Hg1 S2 2.536(5) . ?
Hg1 S12 2.536(5) . ?
Hg1 K1 4.184(5) 1_565 ?
Ga1 S1 2.252(6) . ?
Ga1 S13 2.254(6) 1_655 ?
Ga1 S10 2.299(5) 1_655 ?
Ga1 S3 2.347(5) . ?
Ga2 S8 2.224(5) . ?
Ga2 S14 2.238(6) . ?
Ga2 S6 2.314(5) . ?
Ga2 S4 2.348(5) . ?
Ga2 K2 3.998(6) 1_455 ?
Ga3 S8 2.225(6) . ?
Ga3 S15 2.242(5) . ?
Ga3 S10 2.298(5) 1_655 ?
Ga3 S9 2.341(5) . ?
Ga3 K3 4.023(6) 1_556 ?
Ga4 S5 2.235(5) 1_565 ?
Ga4 S6 2.274(5) . ?
Ga4 S9 2.311(5) . ?
Ga4 S7 2.324(4) 1_565 ?
Ga4 K1 3.957(6) 1_565 ?
Ga5 S11 2.218(6) . ?
Ga5 S2 2.280(6) . ?
Ga5 S9 2.321(5) . ?
Ga5 S3 2.328(6) . ?
Ga6 S15 2.243(5) 1_545 ?
Ga6 S1 2.242(5) . ?
Ga6 S4 2.338(5) 1_545 ?
Ga6 S7 2.371(5) . ?
Ga6 K2 3.926(6) 1_545 ?
Ga7 S16 2.235(6) . ?
Ga7 S13 2.240(6) . ?
Ga7 S2 2.306(5) . ?
Ga7 S7 2.365(5) . ?
Ga8 S14 2.239(5) 1_554 ?
Ga8 S16 2.246(5) . ?
Ga8 S12 2.298(5) . ?
Ga8 S3 2.365(6) 1_455 ?
Ga9 S11 2.259(5) . ?
Ga9 S5 2.267(5) 1_565 ?
Ga9 S12 2.299(6) . ?
Ga9 S4 2.357(5) 1_554 ?
S1 K2 3.501(7) 1_545 ?
S3 Ga8 2.365(6) 1_655 ?
S3 K1 3.709(7) 1_655 ?
S4 Ga6 2.338(5) 1_565 ?
S4 Ga9 2.357(5) 1_556 ?
S4 K4 3.679(6) 1_565 ?
S4 K2 3.728(8) 1_455 ?
S5 Ga4 2.235(5) 1_545 ?
S5 Ga9 2.267(5) 1_545 ?
S5 K4 3.583(7) 1_554 ?
S6 K1 3.242(7) 1_565 ?
S7 Ga4 2.324(4) 1_545 ?
S8 K3 3.176(7) 1_556 ?
S10 Ga1 2.299(5) 1_455 ?
S10 Ga3 2.298(5) 1_455 ?
S10 K3 3.487(8) 1_456 ?
S11 K2 3.272(8) 1_554 ?
S12 K2 3.764(7) 1_454 ?
S13 Ga1 2.254(6) 1_455 ?
S13 K2 3.402(8) 1_445 ?
S14 Ga8 2.239(5) 1_556 ?
S14 K2 3.288(7) 1_455 ?
S15 Ga6 2.243(5) 1_565 ?
S15 K1 3.194(8) 1_665 ?
S16 K4 3.611(7) 1_554 ?
Cl1 K3 2.907(7) 1_455 ?
Cl1 K4 2.928(8) 1_554 ?
Cl1 K2 2.941(7) 1_444 ?

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
Cl1 K1 S15 126.3(2) . 1_445 ?
Cl1 K1 S6 143.9(2) . 1_545 ?
S15 K1 S6 67.52(17) 1_445 1_545 ?
Cl1 K1 S16 88.88(19) . . ?
S15 K1 S16 137.9(2) 1_445 . ?
S6 K1 S16 98.66(18) 1_545 . ?
Cl1 K1 S13 145.8(2) . . ?
S15 K1 S13 70.98(16) 1_445 . ?
S6 K1 S13 67.05(15) 1_545 . ?
S16 K1 S13 67.12(15) . . ?
Cl1 K1 S5 86.5(2) . . ?
S15 K1 S5 132.1(2) 1_445 . ?
S6 K1 S5 66.51(16) 1_545 . ?
S16 K1 S5 62.85(15) . . ?
S13 K1 S5 102.27(18) . . ?
Cl1 K1 S3 82.85(17) . 1_455 ?
S15 K1 S3 96.70(18) 1_445 1_455 ?
S6 K1 S3 131.79(19) 1_545 1_455 ?
S16 K1 S3 62.13(13) . 1_455 ?
S13 K1 S3 64.74(13) . 1_455 ?
S5 K1 S3 123.99(18) . 1_455 ?
Cl1 K1 Ga7 123.90(19) . . ?
S15 K1 Ga7 104.95(17) 1_445 . ?
S6 K1 Ga7 71.96(13) 1_545 . ?
S16 K1 Ga7 35.17(11) . . ?
S13 K1 Ga7 35.24(11) . . ?
S5 K1 Ga7 72.69(13) . . ?
S3 K1 Ga7 68.88(12) 1_455 . ?
Cl1 K1 Ga4 120.4(2) . 1_545 ?
S15 K1 Ga4 102.52(17) 1_445 1_545 ?
S6 K1 Ga4 35.08(11) 1_545 1_545 ?
S16 K1 Ga4 70.79(13) . 1_545 ?
S13 K1 Ga4 75.68(13) . 1_545 ?
S5 K1 Ga4 34.17(10) . 1_545 ?
S3 K1 Ga4 126.89(16) 1_455 1_545 ?
Ga7 K1 Ga4 58.47(9) . 1_545 ?
Cl1 K1 Hg1 111.77(17) . 1_545 ?
S15 K1 Hg1 67.67(12) 1_445 1_545 ?
S6 K1 Hg1 36.91(9) 1_545 1_545 ?
S16 K1 Hg1 124.70(17) . 1_545 ?
S13 K1 Hg1 102.05(14) . 1_545 ?
S5 K1 Hg1 67.80(12) . 1_545 ?
S3 K1 Hg1 162.85(17) 1_455 1_545 ?
Ga7 K1 Hg1 107.24(13) . 1_545 ?
Ga4 K1 Hg1 54.32(8) 1_545 1_545 ?
Cl1 K1 K4 41.76(16) . 1_554 ?
S15 K1 K4 167.5(2) 1_445 1_554 ?
S6 K1 K4 119.26(19) 1_545 1_554 ?
S16 K1 K4 53.76(13) . 1_554 ?
S13 K1 K4 120.88(17) . 1_554 ?
S5 K1 K4 52.79(13) . 1_554 ?
S3 K1 K4 86.05(14) 1_455 1_554 ?
Ga7 K1 K4 87.43(13) . 1_554 ?
Ga4 K1 K4 85.28(14) 1_545 1_554 ?
Hg1 K1 K4 110.75(14) 1_545 1_554 ?
Cl1 K1 K3 34.30(14) . 1_455 ?
S15 K1 K3 108.99(19) 1_445 1_455 ?
S6 K1 K3 174.23(19) 1_545 1_455 ?
S16 K1 K3 86.98(15) . 1_455 ?
S13 K1 K3 116.72(16) . 1_455 ?
S5 K1 K3 115.58(16) . 1_455 ?
S3 K1 K3 52.22(12) 1_455 1_455 ?
Ga7 K1 K3 113.70(14) . 1_455 ?
Ga4 K1 K3 148.40(16) 1_545 1_455 ?
Hg1 K1 K3 137.95(14) 1_545 1_455 ?
K4 K1 K3 63.27(13) 1_554 1_455 ?
Cl1 K2 S15 145.3(2) 1_666 . ?
Cl1 K2 S11 127.9(3) 1_666 1_556 ?
S15 K2 S11 73.21(17) . 1_556 ?
Cl1 K2 S14 136.1(2) 1_666 1_655 ?
S15 K2 S14 73.69(16) . 1_655 ?
S11 K2 S14 69.10(16) 1_556 1_655 ?
Cl1 K2 S13 82.63(19) 1_666 1_665 ?
S15 K2 S13 70.29(16) . 1_665 ?
S11 K2 S13 143.1(2) 1_556 1_665 ?
S14 K2 S13 104.9(2) 1_655 1_665 ?
Cl1 K2 S1 82.95(18) 1_666 1_565 ?
S15 K2 S1 66.04(15) . 1_565 ?
S11 K2 S1 96.49(18) 1_556 1_565 ?
S14 K2 S1 139.7(2) 1_655 1_565 ?
S13 K2 S1 63.75(15) 1_665 1_565 ?
Cl1 K2 S4 81.83(18) 1_666 1_655 ?
S15 K2 S4 103.19(19) . 1_655 ?
S11 K2 S4 133.15(19) 1_556 1_655 ?
S14 K2 S4 65.34(15) 1_655 1_655 ?
S13 K2 S4 62.49(15) 1_665 1_655 ?
S1 K2 S4 125.44(19) 1_565 1_655 ?
Cl1 K2 S12 75.78(17) 1_666 1_656 ?
S15 K2 S12 135.75(18) . 1_656 ?
S11 K2 S12 92.78(17) 1_556 1_656 ?
S14 K2 S12 62.15(13) 1_655 1_656 ?
S13 K2 S12 117.3(2) 1_665 1_656 ?
S1 K2 S12 158.17(19) 1_565 1_656 ?
S4 K2 S12 56.58(13) 1_655 1_656 ?
Cl1 K2 Ga6 117.38(19) 1_666 1_565 ?
S15 K2 Ga6 34.84(10) . 1_565 ?
S11 K2 Ga6 73.59(14) 1_556 1_565 ?
S14 K2 Ga6 106.08(16) 1_655 1_565 ?
S13 K2 Ga6 73.50(14) 1_665 1_565 ?
S1 K2 Ga6 34.54(9) 1_565 1_565 ?
S4 K2 Ga6 129.26(18) 1_655 1_565 ?
S12 K2 Ga6 165.01(16) 1_656 1_565 ?
Cl1 K2 Ga2 116.6(2) 1_666 1_655 ?
S15 K2 Ga2 77.32(15) . 1_655 ?
S11 K2 Ga2 102.59(16) 1_556 1_655 ?
S14 K2 Ga2 34.03(12) 1_655 1_655 ?
S13 K2 Ga2 74.63(15) 1_665 1_655 ?
S1 K2 Ga2 131.32(19) 1_565 1_655 ?
S4 K2 Ga2 35.15(9) 1_655 1_655 ?
S12 K2 Ga2 64.86(12) 1_656 1_655 ?
Ga6 K2 Ga2 111.30(14) 1_565 1_655 ?
Cl1 K2 K4 37.52(15) 1_666 1_665 ?
S15 K2 K4 122.75(19) . 1_665 ?
S11 K2 K4 163.8(2) 1_556 1_665 ?
S14 K2 K4 115.70(18) 1_655 1_665 ?
S13 K2 K4 52.52(13) 1_665 1_665 ?
S1 K2 K4 88.80(14) 1_565 1_665 ?
S4 K2 K4 50.66(11) 1_655 1_665 ?
S12 K2 K4 77.35(14) 1_656 1_665 ?
Ga6 K2 K4 117.32(14) 1_565 1_665 ?
Ga2 K2 K4 84.98(13) 1_655 1_665 ?
Cl1 K2 K3 34.57(15) 1_666 1_566 ?
S15 K2 K3 117.66(16) . 1_566 ?
S11 K2 K3 110.70(19) 1_556 1_566 ?
S14 K2 K3 168.43(19) 1_655 1_566 ?
S13 K2 K3 82.21(14) 1_665 1_566 ?
S1 K2 K3 51.62(12) 1_565 1_566 ?
S4 K2 K3 111.70(15) 1_655 1_566 ?
S12 K2 K3 106.58(15) 1_656 1_566 ?
Ga6 K2 K3 84.54(12) 1_565 1_566 ?
Ga2 K2 K3 146.15(16) 1_655 1_566 ?
K4 K2 K3 61.26(12) 1_665 1_566 ?
Cl1 K3 S8 139.3(2) 1_655 1_554 ?
Cl1 K3 S16 136.1(2) 1_655 . ?
S8 K3 S16 70.40(18) 1_554 . ?
Cl1 K3 S11 135.0(3) 1_655 . ?
S8 K3 S11 72.99(17) 1_554 . ?
S16 K3 S11 74.74(18) . . ?
Cl1 K3 S10 81.8(2) 1_655 1_654 ?
S8 K3 S10 63.83(16) 1_554 1_654 ?
S16 K3 S10 134.0(2) . 1_654 ?
S11 K3 S10 95.94(19) . 1_654 ?
Cl1 K3 S7 79.84(19) 1_655 . ?
S8 K3 S7 133.0(2) 1_554 . ?
S16 K3 S7 62.72(16) . . ?
S11 K3 S7 96.65(18) . . ?
S10 K3 S7 161.7(2) 1_654 . ?
Cl1 K3 S5 81.10(19) 1_655 . ?
S8 K3 S5 95.9(2) 1_554 . ?
S16 K3 S5 60.85(16) . . ?
S11 K3 S5 135.2(2) . . ?
S10 K3 S5 118.28(19) 1_654 . ?
S7 K3 S5 59.14(13) . . ?
Cl1 K3 Ga3 116.6(2) 1_655 1_554 ?
S8 K3 Ga3 33.45(12) 1_554 1_554 ?
S16 K3 Ga3 102.32(17) . 1_554 ?
S11 K3 Ga3 71.65(14) . 1_554 ?
S10 K3 Ga3 34.72(10) 1_654 1_554 ?
S7 K3 Ga3 163.60(19) . 1_554 ?
S5 K3 Ga3 121.24(17) . 1_554 ?
Cl1 K3 K4 118.4(2) 1_655 1_554 ?
S8 K3 K4 45.52(14) 1_554 1_554 ?
S16 K3 K4 52.56(14) . 1_554 ?
S11 K3 K4 106.48(19) . 1_554 ?
S10 K3 K4 89.83(16) 1_654 1_554 ?
S7 K3 K4 99.30(17) . 1_554 ?
S5 K3 K4 50.39(12) . 1_554 ?
Ga3 K3 K4 74.05(12) 1_554 1_554 ?
Cl1 K3 K1 34.06(14) 1_655 1_655 ?
S8 K3 K1 172.3(2) 1_554 1_655 ?
S16 K3 K1 117.11(18) . 1_655 ?
S11 K3 K1 109.86(18) . 1_655 ?
S10 K3 K1 108.52(18) 1_654 1_655 ?
S7 K3 K1 54.40(12) . 1_655 ?
S5 K3 K1 86.94(14) . 1_655 ?
Ga3 K3 K1 139.75(18) 1_554 1_655 ?
K4 K3 K1 136.81(16) 1_554 1_655 ?
Cl1 K3 K2 35.04(13) 1_655 1_544 ?
S8 K3 K2 112.28(18) 1_554 1_544 ?
S16 K3 K2 116.20(19) . 1_544 ?
S11 K3 K2 168.7(2) . 1_544 ?
S10 K3 K2 78.42(14) 1_654 1_544 ?
S7 K3 K2 86.80(14) . 1_544 ?
S5 K3 K2 55.43(13) . 1_544 ?
Ga3 K3 K2 106.90(14) 1_554 1_544 ?
K4 K3 K2 83.42(13) 1_554 1_544 ?
K1 K3 K2 63.63(11) 1_655 1_544 ?
Cl1 K3 K4 34.50(15) 1_655 1_654 ?
S8 K3 K4 118.41(19) 1_554 1_654 ?
S16 K3 K4 170.27(19) . 1_654 ?
S11 K3 K4 111.0(2) . 1_654 ?
S10 K3 K4 54.58(13) 1_654 1_654 ?
S7 K3 K4 108.17(17) . 1_654 ?
S5 K3 K4 112.28(16) . 1_654 ?
Ga3 K3 K4 87.13(14) 1_554 1_654 ?
K4 K3 K4 129.73(17) 1_554 1_654 ?
K1 K3 K4 53.97(12) 1_655 1_654 ?
K2 K3 K4 57.80(11) 1_544 1_654 ?
Cl1 K4 S8 141.5(2) 1_556 . ?
Cl1 K4 S2 135.1(2) 1_556 . ?
S8 K4 S2 68.22(16) . . ?
Cl1 K4 S1 140.6(2) 1_556 . ?
S8 K4 S1 71.54(17) . . ?
S2 K4 S1 66.05(16) . . ?
Cl1 K4 S5 84.6(2) 1_556 1_556 ?
S8 K4 S5 99.38(19) . 1_556 ?
S2 K4 S5 130.9(2) . 1_556 ?
S1 K4 S5 65.04(16) . 1_556 ?
Cl1 K4 S16 84.17(19) 1_556 1_556 ?
S8 K4 S16 65.87(16) . 1_556 ?
S2 K4 S16 134.1(2) . 1_556 ?
S1 K4 S16 100.19(19) . 1_556 ?
S5 K4 S16 60.11(14) 1_556 1_556 ?
Cl1 K4 S4 82.87(18) 1_556 1_545 ?
S8 K4 S4 132.5(2) . 1_545 ?
S2 K4 S4 91.98(16) . 1_545 ?
S1 K4 S4 61.01(14) . 1_545 ?
S5 K4 S4 60.95(13) 1_556 1_545 ?
S16 K4 S4 120.45(18) 1_556 1_545 ?
Cl1 K4 S13 77.18(19) 1_556 . ?
S8 K4 S13 129.4(2) . . ?
S2 K4 S13 62.12(14) . . ?
S1 K4 S13 95.88(17) . . ?
S5 K4 S13 119.73(16) 1_556 . ?
S16 K4 S13 161.2(2) 1_556 . ?
S4 K4 S13 60.05(13) 1_545 . ?
Cl1 K4 S14 81.90(18) 1_556 . ?
S8 K4 S14 62.76(14) . . ?
S2 K4 S14 97.07(17) . . ?
S1 K4 S14 134.27(19) . . ?
S5 K4 S14 119.76(18) 1_556 . ?
S16 K4 S14 60.25(13) 1_556 . ?
S4 K4 S14 164.6(2) 1_545 . ?
S13 K4 S14 113.75(18) . . ?
Cl1 K4 Hg1 108.9(2) 1_556 . ?
S8 K4 Hg1 70.89(13) . . ?
S2 K4 Hg1 37.27(10) . . ?
S1 K4 Hg1 102.28(16) . . ?
S5 K4 Hg1 166.46(19) 1_556 . ?
S16 K4 Hg1 120.87(15) 1_556 . ?
S4 K4 Hg1 118.35(15) 1_545 . ?
S13 K4 Hg1 64.27(12) . . ?
S14 K4 Hg1 64.95(12) . . ?
Cl1 K4 K1 41.09(15) 1_556 1_556 ?
S8 K4 K1 115.11(18) . 1_556 ?
S2 K4 K1 176.1(2) . 1_556 ?
S1 K4 K1 116.43(19) . 1_556 ?
S5 K4 K1 51.39(14) 1_556 1_556 ?
S16 K4 K1 49.25(13) 1_556 1_556 ?
S4 K4 K1 86.95(15) 1_545 1_556 ?
S13 K4 K1 114.24(17) . 1_556 ?
S14 K4 K1 83.19(14) . 1_556 ?
Hg1 K4 K1 140.90(16) . 1_556 ?
Cl1 K4 K3 125.4(2) 1_556 1_556 ?
S8 K4 K3 44.95(13) . 1_556 ?
S2 K4 K3 99.33(17) . 1_556 ?
S1 K4 K3 55.62(13) . 1_556 ?
S5 K4 K3 54.44(13) 1_556 1_556 ?
S16 K4 K3 46.15(13) 1_556 1_556 ?
S4 K4 K3 102.04(16) 1_545 1_556 ?
S13 K4 K3 151.39(19) . 1_556 ?
S14 K4 K3 88.82(14) . 1_556 ?
Hg1 K4 K3 115.21(13) . 1_556 ?
K1 K4 K3 84.51(14) 1_556 1_556 ?
S10 Hg1 S6 108.66(17) . . ?
S10 Hg1 S2 111.15(17) . . ?
S6 Hg1 S2 108.91(16) . . ?
S10 Hg1 S12 109.31(17) . . ?
S6 Hg1 S12 107.95(15) . . ?
S2 Hg1 S12 110.78(16) . . ?
S10 Hg1 K1 100.51(14) . 1_565 ?
S6 Hg1 K1 50.73(13) . 1_565 ?
S2 Hg1 K1 147.32(15) . 1_565 ?
S12 Hg1 K1 63.72(12) . 1_565 ?
S10 Hg1 K4 67.80(14) . . ?
S6 Hg1 K4 97.29(13) . . ?
S2 Hg1 K4 52.00(14) . . ?
S12 Hg1 K4 153.72(12) . . ?
K1 Hg1 K4 142.13(10) 1_565 . ?
S1 Ga1 S13 108.0(2) . 1_655 ?
S1 Ga1 S10 105.6(2) . 1_655 ?
S13 Ga1 S10 106.5(2) 1_655 1_655 ?
S1 Ga1 S3 112.4(2) . . ?
S13 Ga1 S3 112.1(2) 1_655 . ?
S10 Ga1 S3 111.77(19) 1_655 . ?
S8 Ga2 S14 109.5(2) . . ?
S8 Ga2 S6 112.2(2) . . ?
S14 Ga2 S6 105.0(2) . . ?
S8 Ga2 S4 114.9(2) . . ?
S14 Ga2 S4 112.2(2) . . ?
S6 Ga2 S4 102.43(18) . . ?
S8 Ga2 K2 159.45(18) . 1_455 ?
S14 Ga2 K2 55.31(16) . 1_455 ?
S6 Ga2 K2 86.61(16) . 1_455 ?
S4 Ga2 K2 66.13(16) . 1_455 ?
S8 Ga3 S15 119.9(2) . . ?
S8 Ga3 S10 102.69(19) . 1_655 ?
S15 Ga3 S10 106.4(2) . 1_655 ?
S8 Ga3 S9 114.2(2) . . ?
S15 Ga3 S9 103.3(2) . . ?
S10 Ga3 S9 110.0(2) 1_655 . ?
S8 Ga3 K3 51.90(16) . 1_556 ?
S15 Ga3 K3 103.58(18) . 1_556 ?
S10 Ga3 K3 59.79(15) 1_655 1_556 ?
S9 Ga3 K3 153.03(17) . 1_556 ?
S5 Ga4 S6 110.8(2) 1_565 . ?
S5 Ga4 S9 110.3(2) 1_565 . ?
S6 Ga4 S9 115.75(19) . . ?
S5 Ga4 S7 107.10(18) 1_565 1_565 ?
S6 Ga4 S7 104.38(18) . 1_565 ?
S9 Ga4 S7 107.92(18) . 1_565 ?
S5 Ga4 K1 62.03(17) 1_565 1_565 ?
S6 Ga4 K1 55.03(15) . 1_565 ?
S9 Ga4 K1 156.72(15) . 1_565 ?
S7 Ga4 K1 95.33(15) 1_565 1_565 ?
S11 Ga5 S2 117.9(2) . . ?
S11 Ga5 S9 108.2(2) . . ?
S2 Ga5 S9 111.0(2) . . ?
S11 Ga5 S3 106.8(2) . . ?
S2 Ga5 S3 105.0(2) . . ?
S9 Ga5 S3 107.3(2) . . ?
S15 Ga6 S1 110.62(19) 1_545 . ?
S15 Ga6 S4 115.41(19) 1_545 1_545 ?
S1 Ga6 S4 102.93(19) . 1_545 ?
S15 Ga6 S7 107.44(19) 1_545 . ?
S1 Ga6 S7 112.18(18) . . ?
S4 Ga6 S7 108.32(19) 1_545 . ?
S15 Ga6 K2 55.99(16) 1_545 1_545 ?
S1 Ga6 K2 62.31(15) . 1_545 ?
S4 Ga6 K2 99.94(15) 1_545 1_545 ?
S7 Ga6 K2 151.62(18) . 1_545 ?
S16 Ga7 S13 114.1(2) . . ?
S16 Ga7 S2 119.2(2) . . ?
S13 Ga7 S2 106.7(2) . . ?
S16 Ga7 S7 103.71(19) . . ?
S13 Ga7 S7 112.10(19) . . ?
S2 Ga7 S7 100.22(18) . . ?
S16 Ga7 K1 60.93(16) . . ?
S13 Ga7 K1 61.21(16) . . ?
S2 Ga7 K1 161.77(17) . . ?
S7 Ga7 K1 97.21(15) . . ?
S14 Ga8 S16 110.7(2) 1_554 . ?
S14 Ga8 S12 107.7(2) 1_554 . ?
S16 Ga8 S12 119.7(2) . . ?
S14 Ga8 S3 105.5(2) 1_554 1_455 ?
S16 Ga8 S3 105.6(2) . 1_455 ?
S12 Ga8 S3 106.81(19) . 1_455 ?
S11 Ga9 S5 115.0(2) . 1_565 ?
S11 Ga9 S12 119.9(2) . . ?
S5 Ga9 S12 105.5(2) 1_565 . ?
S11 Ga9 S4 109.62(19) . 1_554 ?
S5 Ga9 S4 105.61(18) 1_565 1_554 ?
S12 Ga9 S4 99.37(19) . 1_554 ?
Ga6 S1 Ga1 109.1(2) . . ?
Ga6 S1 K4 96.28(19) . . ?
Ga1 S1 K4 134.9(2) . . ?
Ga6 S1 K2 83.15(16) . 1_545 ?
Ga1 S1 K2 91.6(2) . 1_545 ?
K4 S1 K2 128.9(2) . 1_545 ?
Ga5 S2 Ga7 111.3(2) . . ?
Ga5 S2 Hg1 104.20(18) . . ?
Ga7 S2 Hg1 99.58(18) . . ?
Ga5 S2 K4 144.7(2) . . ?
Ga7 S2 K4 97.10(19) . . ?
Hg1 S2 K4 90.74(18) . . ?
Ga5 S3 Ga1 108.3(2) . . ?
Ga5 S3 Ga8 112.7(2) . 1_655 ?
Ga1 S3 Ga8 110.0(2) . 1_655 ?
Ga5 S3 K1 150.7(2) . 1_655 ?
Ga1 S3 K1 80.90(15) . 1_655 ?
Ga8 S3 K1 88.63(17) 1_655 1_655 ?
Ga6 S4 Ga2 105.9(2) 1_565 . ?
Ga6 S4 Ga9 109.3(2) 1_565 1_556 ?
Ga2 S4 Ga9 105.46(19) . 1_556 ?
Ga6 S4 K4 86.52(16) 1_565 1_565 ?
Ga2 S4 K4 152.3(2) . 1_565 ?
Ga9 S4 K4 93.02(16) 1_556 1_565 ?
Ga6 S4 K2 146.9(2) 1_565 1_455 ?
Ga2 S4 K2 78.72(17) . 1_455 ?
Ga9 S4 K2 100.52(19) 1_556 1_455 ?
K4 S4 K2 77.74(15) 1_565 1_455 ?
Ga4 S5 Ga9 107.0(2) 1_545 1_545 ?
Ga4 S5 K1 83.79(19) 1_545 . ?
Ga9 S5 K1 101.3(2) 1_545 . ?
Ga4 S5 K4 151.0(2) 1_545 1_554 ?
Ga9 S5 K4 97.19(18) 1_545 1_554 ?
K1 S5 K4 75.82(16) . 1_554 ?
Ga4 S5 K3 92.79(18) 1_545 . ?
Ga9 S5 K3 145.1(2) 1_545 . ?
K1 S5 K3 109.36(17) . . ?
K4 S5 K3 75.17(15) 1_554 . ?
Ga4 S6 Ga2 111.2(2) . . ?
Ga4 S6 Hg1 101.88(18) . . ?
Ga2 S6 Hg1 104.81(18) . . ?
Ga4 S6 K1 89.88(18) . 1_565 ?
Ga2 S6 K1 148.8(2) . 1_565 ?
Hg1 S6 K1 92.36(16) . 1_565 ?
Ga4 S7 Ga7 109.0(2) 1_545 . ?
Ga4 S7 Ga6 106.40(18) 1_545 . ?
Ga7 S7 Ga6 109.9(2) . . ?
Ga4 S7 K3 94.83(17) 1_545 . ?
Ga7 S7 K3 84.00(16) . . ?
Ga6 S7 K3 148.3(2) . . ?
Ga3 S8 Ga2 106.0(2) . . ?
Ga3 S8 K3 94.6(2) . 1_556 ?
Ga2 S8 K3 135.7(2) . 1_556 ?
Ga3 S8 K4 141.8(2) . . ?
Ga2 S8 K4 96.9(2) . . ?
K3 S8 K4 89.5(2) 1_556 . ?
Ga4 S9 Ga5 106.9(2) . . ?
Ga4 S9 Ga3 104.6(2) . . ?
Ga5 S9 Ga3 108.3(2) . . ?
Ga1 S10 Ga3 112.0(2) 1_455 1_455 ?
Ga1 S10 Hg1 102.92(19) 1_455 . ?
Ga3 S10 Hg1 106.4(2) 1_455 . ?
Ga1 S10 K3 99.20(19) 1_455 1_456 ?
Ga3 S10 K3 85.49(18) 1_455 1_456 ?
Hg1 S10 K3 148.4(2) . 1_456 ?
Ga5 S11 Ga9 104.4(2) . . ?
Ga5 S11 K2 100.7(2) . 1_554 ?
Ga9 S11 K2 95.0(2) . 1_554 ?
Ga5 S11 K3 95.6(2) . . ?
Ga9 S11 K3 134.5(2) . . ?
K2 S11 K3 121.1(2) 1_554 . ?
Ga8 S12 Ga9 106.9(2) . . ?
Ga8 S12 Hg1 104.07(19) . . ?
Ga9 S12 Hg1 101.17(19) . . ?
Ga8 S12 K2 84.34(16) . 1_454 ?
Ga9 S12 K2 100.70(19) . 1_454 ?
Hg1 S12 K2 153.0(2) . 1_454 ?
Ga7 S13 Ga1 110.1(2) . 1_455 ?
Ga7 S13 K2 154.7(2) . 1_445 ?
Ga1 S13 K2 94.1(2) 1_455 1_445 ?
Ga7 S13 K1 83.55(18) . . ?
Ga1 S13 K1 89.44(19) 1_455 . ?
K2 S13 K1 104.45(18) 1_445 . ?
Ga7 S13 K4 87.03(19) . . ?
Ga1 S13 K4 100.95(19) 1_455 . ?
K2 S13 K4 81.17(16) 1_445 . ?
K1 S13 K4 167.9(2) . . ?
Ga2 S14 Ga8 103.5(2) . 1_556 ?
Ga2 S14 K2 90.7(2) . 1_455 ?
Ga8 S14 K2 97.48(19) 1_556 1_455 ?
Ga2 S14 K4 83.09(18) . . ?
Ga8 S14 K4 91.61(18) 1_556 . ?
K2 S14 K4 170.0(2) 1_455 . ?
Ga3 S15 Ga6 106.8(2) . 1_565 ?
Ga3 S15 K1 106.4(2) . 1_665 ?
Ga6 S15 K1 98.1(2) 1_565 1_665 ?
Ga3 S15 K2 134.7(2) . . ?
Ga6 S15 K2 89.17(18) 1_565 . ?
K1 S15 K2 113.0(2) 1_665 . ?
Ga7 S16 Ga8 107.2(2) . . ?
Ga7 S16 K3 95.2(2) . . ?
Ga8 S16 K3 131.3(2) . . ?
Ga7 S16 K1 83.90(18) . . ?
Ga8 S16 K1 99.0(2) . . ?
K3 S16 K1 126.5(2) . . ?
Ga7 S16 K4 152.9(2) . 1_554 ?
Ga8 S16 K4 94.77(18) . 1_554 ?
K3 S16 K4 81.29(18) . 1_554 ?
K1 S16 K4 76.99(16) . 1_554 ?
K1 Cl1 K3 111.6(2) . 1_455 ?
K1 Cl1 K4 97.1(2) . 1_554 ?
K3 Cl1 K4 111.3(2) 1_455 1_554 ?
K1 Cl1 K2 120.4(2) . 1_444 ?
K3 Cl1 K2 110.4(2) 1_455 1_444 ?
K4 Cl1 K2 104.8(2) 1_554 1_444 ?

_refine_diff_density_max         4.871
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.388

_shelxl_version_number           2013-2



