# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2405449'
loop_
_audit_author_name
_audit_author_address
'Guili Wang'
;Physical and chemistry institution of CAS
China
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ge3 Hg Rb2 S8'
_chemical_formula_sum            'Ge3 Hg Rb2 S8'
_chemical_formula_weight         845.78
_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
Ge Ge 0.1547 1.8001 '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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.3225(14)
_cell_length_b                   12.108(3)
_cell_length_c                   16.863(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1495.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3175
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.117
_cell_measurement_theta_min      2.944
_shelx_estimated_absorpt_T_max   0.450
_shelx_estimated_absorpt_T_min   0.148
_exptl_absorpt_coefficient_mu    23.758
_exptl_absorpt_correction_T_max  0.2038
_exptl_absorpt_correction_T_min  0.0258
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.1266.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11963
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.056
_diffrn_reflns_theta_max         25.056
_diffrn_reflns_theta_min         2.416
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1876
_reflns_number_total             2635
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.311
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+25.5812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1185
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54(3)
 0.46(3)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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
Rb1 Rb 0.7373(4) 0.6945(3) 0.15589(19) 0.0522(8) Uani 1 1 d . . . . .
Rb2 Rb 0.2471(5) 0.8687(3) 0.44851(18) 0.0474(9) Uani 1 1 d . . . . .
Hg1 Hg 0.97096(13) 0.49995(11) 0.34716(7) 0.0383(4) Uani 1 1 d . . . . .
Ge1 Ge 0.4748(3) 0.5287(2) 0.34560(17) 0.0214(6) Uani 1 1 d . . . . .
Ge2 Ge 0.2655(4) 0.5495(3) 0.67524(14) 0.0251(7) Uani 1 1 d . . . . .
Ge3 Ge 0.2379(4) 0.4388(3) 0.51608(15) 0.0252(7) Uani 1 1 d . . . . .
S1 S 0.7142(8) 0.6345(6) 0.3503(5) 0.0329(17) Uani 1 1 d . . . . .
S2 S 0.2860(11) 0.3720(7) 0.6380(4) 0.0335(19) Uani 1 1 d . . . . .
S3 S 0.5057(10) 0.6205(7) 0.7263(5) 0.036(2) Uani 1 1 d . . . . .
S4 S 0.0018(9) 0.5815(7) 0.7375(4) 0.032(2) Uani 1 1 d . . . . .
S5 S 0.2274(12) 0.6169(6) 0.5525(4) 0.0306(18) Uani 1 1 d . . . . .
S6 S -0.0160(11) 0.3760(7) 0.4678(5) 0.037(2) Uani 1 1 d . . . . .
S7 S 0.2356(9) 0.6343(6) 0.3429(4) 0.0308(16) Uani 1 1 d . . . . .
S8 S 0.4854(10) 0.4047(7) 0.4455(4) 0.035(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
Rb1 Rb2 4.321(5) 3_645 ?
Rb1 Hg1 4.345(3) . ?
Rb1 Hg1 4.272(4) 3_755 ?
Rb1 Ge3 4.147(4) 3_655 ?
Rb1 S1 3.362(8) . ?
Rb1 S2 3.594(9) 2_664 ?
Rb1 S2 3.928(9) 2_564 ?
Rb1 S3 3.581(9) 4_566 ?
Rb1 S4 3.683(9) 4_566 ?
Rb1 S6 3.653(9) 3_655 ?
Rb1 S6 3.662(8) 2_564 ?
Rb1 S8 3.473(9) 3_655 ?
Rb2 Hg1 4.134(3) 4_466 ?
Rb2 Ge1 4.192(4) 4_466 ?
Rb2 S1 3.402(8) 4_466 ?
Rb2 S3 3.440(8) 4_466 ?
Rb2 S4 3.698(8) 4_566 ?
Rb2 S5 3.520(8) . ?
Rb2 S5 3.521(9) 4_566 ?
Rb2 S5 3.810(9) 4_466 ?
Rb2 S6 3.815(9) 4_566 ?
Rb2 S7 3.352(8) . ?
Rb2 S8 3.795(9) 4_466 ?
Hg1 S1 2.488(7) . ?
Hg1 S3 2.512(8) 2_664 ?
Hg1 S6 2.530(8) 1_655 ?
Hg1 S7 2.531(7) 1_655 ?
Ge1 S1 2.173(7) . ?
Ge1 S4 2.266(8) 2_564 ?
Ge1 S7 2.169(7) . ?
Ge1 S8 2.258(8) . ?
Ge2 S2 2.244(9) . ?
Ge2 S3 2.139(8) . ?
Ge2 S4 2.232(7) . ?
Ge2 S5 2.242(7) . ?
Ge3 S2 2.238(7) . ?
Ge3 S5 2.243(8) . ?
Ge3 S6 2.167(8) . ?
Ge3 S8 2.207(8) . ?

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
Rb2 Rb1 Hg1 78.30(7) 3_645 . ?
Hg1 Rb1 Rb2 140.57(9) 3_755 3_645 ?
Hg1 Rb1 Hg1 106.34(7) 3_755 . ?
Ge3 Rb1 Rb2 111.43(9) 3_655 3_645 ?
Ge3 Rb1 Hg1 152.71(10) 3_655 . ?
Ge3 Rb1 Hg1 49.60(6) 3_655 3_755 ?
S1 Rb1 Rb2 101.62(15) . 3_645 ?
S1 Rb1 Hg1 34.80(12) . . ?
S1 Rb1 Hg1 102.94(14) . 3_755 ?
S1 Rb1 Ge3 146.95(16) . 3_655 ?
S1 Rb1 S2 88.93(16) . 2_564 ?
S1 Rb1 S2 94.72(17) . 2_664 ?
S1 Rb1 S3 67.78(18) . 4_566 ?
S1 Rb1 S4 70.09(17) . 4_566 ?
S1 Rb1 S6 135.63(19) . 3_655 ?
S1 Rb1 S6 140.5(2) . 2_564 ?
S1 Rb1 S8 127.9(2) . 3_655 ?
S2 Rb1 Rb2 78.90(13) 2_564 3_645 ?
S2 Rb1 Rb2 74.70(14) 2_664 3_645 ?
S2 Rb1 Hg1 63.80(13) 2_664 . ?
S2 Rb1 Hg1 131.63(14) 2_564 3_755 ?
S2 Rb1 Hg1 109.27(13) 2_564 . ?
S2 Rb1 Hg1 72.98(14) 2_664 3_755 ?
S2 Rb1 Ge3 93.37(15) 2_664 3_655 ?
S2 Rb1 Ge3 97.77(14) 2_564 3_655 ?
S2 Rb1 S2 153.5(2) 2_664 2_564 ?
S2 Rb1 S4 131.34(18) 2_664 4_566 ?
S2 Rb1 S6 62.91(19) 2_664 3_655 ?
S2 Rb1 S6 107.77(19) 2_664 2_564 ?
S3 Rb1 Rb2 141.50(16) 4_566 3_645 ?
S3 Rb1 Hg1 73.21(14) 4_566 . ?
S3 Rb1 Hg1 35.97(13) 4_566 3_755 ?
S3 Rb1 Ge3 85.27(15) 4_566 3_655 ?
S3 Rb1 S2 134.91(18) 4_566 2_564 ?
S3 Rb1 S2 69.74(18) 4_566 2_664 ?
S3 Rb1 S4 61.68(17) 4_566 4_566 ?
S3 Rb1 S6 150.3(2) 4_566 2_564 ?
S3 Rb1 S6 68.52(16) 4_566 3_655 ?
S4 Rb1 Rb2 152.06(15) 4_566 3_645 ?
S4 Rb1 Hg1 66.57(13) 4_566 3_755 ?
S4 Rb1 Hg1 102.78(13) 4_566 . ?
S4 Rb1 Ge3 80.59(14) 4_566 3_655 ?
S4 Rb1 S2 74.41(17) 4_566 2_564 ?
S6 Rb1 Rb2 107.58(16) 3_655 3_645 ?
S6 Rb1 Rb2 56.37(15) 2_564 3_645 ?
S6 Rb1 Hg1 133.70(17) 2_564 . ?
S6 Rb1 Hg1 122.02(15) 3_655 . ?
S6 Rb1 Hg1 36.18(13) 3_655 3_755 ?
S6 Rb1 Hg1 114.37(16) 2_564 3_755 ?
S6 Rb1 Ge3 31.46(13) 3_655 3_655 ?
S6 Rb1 Ge3 65.17(15) 2_564 3_655 ?
S6 Rb1 S2 128.64(18) 3_655 2_564 ?
S6 Rb1 S2 56.91(16) 2_564 2_564 ?
S6 Rb1 S4 112.77(19) 2_564 4_566 ?
S6 Rb1 S4 95.58(19) 3_655 4_566 ?
S6 Rb1 S6 83.85(15) 3_655 2_564 ?
S8 Rb1 Rb2 118.74(16) 3_655 3_645 ?
S8 Rb1 Hg1 66.06(13) 3_655 3_755 ?
S8 Rb1 Hg1 161.37(16) 3_655 . ?
S8 Rb1 Ge3 32.16(13) 3_655 3_655 ?
S8 Rb1 S2 125.4(2) 3_655 2_664 ?
S8 Rb1 S2 69.77(18) 3_655 2_564 ?
S8 Rb1 S3 94.1(2) 3_655 4_566 ?
S8 Rb1 S4 58.71(15) 3_655 4_566 ?
S8 Rb1 S6 62.40(19) 3_655 2_564 ?
S8 Rb1 S6 62.63(18) 3_655 3_655 ?
Hg1 Rb2 Rb1 88.73(8) 4_466 3_655 ?
Hg1 Rb2 Ge1 51.99(5) 4_466 4_466 ?
Ge1 Rb2 Rb1 94.54(9) 4_466 3_655 ?
S1 Rb2 Rb1 114.74(15) 4_466 3_655 ?
S1 Rb2 Hg1 36.97(12) 4_466 4_466 ?
S1 Rb2 Ge1 31.08(12) 4_466 4_466 ?
S1 Rb2 S3 145.0(2) 4_466 4_466 ?
S1 Rb2 S4 152.06(19) 4_466 4_566 ?
S1 Rb2 S5 59.36(17) 4_466 . ?
S1 Rb2 S5 94.38(17) 4_466 4_566 ?
S1 Rb2 S5 86.23(16) 4_466 4_466 ?
S1 Rb2 S6 70.88(18) 4_466 4_566 ?
S1 Rb2 S8 60.16(17) 4_466 4_466 ?
S3 Rb2 Rb1 68.26(16) 4_466 3_655 ?
S3 Rb2 Hg1 154.61(18) 4_466 4_466 ?
S3 Rb2 Ge1 117.00(15) 4_466 4_466 ?
S3 Rb2 S4 61.71(17) 4_466 4_566 ?
S3 Rb2 S5 120.48(19) 4_466 4_566 ?
S3 Rb2 S5 116.0(2) 4_466 . ?
S3 Rb2 S5 58.73(16) 4_466 4_466 ?
S3 Rb2 S6 121.3(2) 4_466 4_566 ?
S3 Rb2 S8 96.7(2) 4_466 4_466 ?
S4 Rb2 Rb1 59.49(14) 4_566 3_655 ?
S4 Rb2 Hg1 116.37(14) 4_566 4_466 ?
S4 Rb2 Ge1 153.35(17) 4_566 4_466 ?
S4 Rb2 S5 119.49(17) 4_566 4_466 ?
S4 Rb2 S6 87.26(19) 4_566 4_566 ?
S4 Rb2 S8 122.4(2) 4_566 4_466 ?
S5 Rb2 Rb1 174.08(14) . 3_655 ?
S5 Rb2 Rb1 85.78(15) 4_566 3_655 ?
S5 Rb2 Rb1 88.99(15) 4_466 3_655 ?
S5 Rb2 Hg1 112.47(13) 4_466 4_466 ?
S5 Rb2 Hg1 65.73(13) 4_566 4_466 ?
S5 Rb2 Hg1 86.23(13) . 4_466 ?
S5 Rb2 Ge1 60.99(12) 4_466 4_466 ?
S5 Rb2 Ge1 79.90(14) . 4_466 ?
S5 Rb2 Ge1 117.67(15) 4_566 4_466 ?
S5 Rb2 S4 125.8(2) . 4_566 ?
S5 Rb2 S4 58.95(16) 4_566 4_566 ?
S5 Rb2 S5 95.0(2) . 4_566 ?
S5 Rb2 S5 174.5(3) 4_566 4_466 ?
S5 Rb2 S5 90.1(2) . 4_466 ?
S5 Rb2 S6 114.74(19) 4_466 4_566 ?
S5 Rb2 S6 60.49(18) 4_566 4_566 ?
S5 Rb2 S6 122.42(19) . 4_566 ?
S5 Rb2 S8 118.1(2) 4_566 4_466 ?
S5 Rb2 S8 111.77(18) . 4_466 ?
S6 Rb2 Rb1 53.06(13) 4_566 3_655 ?
S6 Rb2 Hg1 36.84(12) 4_566 4_466 ?
S6 Rb2 Ge1 70.72(13) 4_566 4_466 ?
S7 Rb2 Rb1 123.85(15) . 3_655 ?
S7 Rb2 Hg1 141.16(16) . 4_466 ?
S7 Rb2 Ge1 132.79(16) . 4_466 ?
S7 Rb2 S1 121.3(2) . 4_466 ?
S7 Rb2 S3 64.13(19) . 4_466 ?
S7 Rb2 S4 72.54(18) . 4_566 ?
S7 Rb2 S5 62.01(18) . . ?
S7 Rb2 S5 90.65(18) . 4_466 ?
S7 Rb2 S5 93.71(19) . 4_566 ?
S7 Rb2 S6 153.4(2) . 4_566 ?
S7 Rb2 S8 148.21(19) . 4_466 ?
S8 Rb2 Rb1 62.93(13) 4_466 3_655 ?
S8 Rb2 Hg1 61.92(13) 4_466 4_466 ?
S8 Rb2 Ge1 32.35(12) 4_466 4_466 ?
S8 Rb2 S5 57.61(17) 4_466 4_466 ?
S8 Rb2 S6 57.95(17) 4_466 4_566 ?
Rb1 Hg1 Rb1 131.10(5) 3_745 . ?
Rb2 Hg1 Rb1 104.72(7) 4_566 . ?
Rb2 Hg1 Rb1 122.79(7) 4_566 3_745 ?
S1 Hg1 Rb1 50.45(18) . . ?
S1 Hg1 Rb1 160.90(16) . 3_745 ?
S1 Hg1 Rb2 55.31(19) . 4_566 ?
S1 Hg1 S3 116.7(3) . 2_664 ?
S1 Hg1 S6 113.6(3) . 1_655 ?
S1 Hg1 S7 99.1(2) . 1_655 ?
S3 Hg1 Rb1 56.9(2) 2_664 3_745 ?
S3 Hg1 Rb1 74.9(2) 2_664 . ?
S3 Hg1 Rb2 157.92(18) 2_664 4_566 ?
S3 Hg1 S6 107.8(2) 2_664 1_655 ?
S3 Hg1 S7 107.3(2) 2_664 1_655 ?
S6 Hg1 Rb1 158.98(19) 1_655 . ?
S6 Hg1 Rb1 58.5(2) 1_655 3_745 ?
S6 Hg1 Rb2 64.7(2) 1_655 4_566 ?
S6 Hg1 S7 112.0(2) 1_655 1_655 ?
S7 Hg1 Rb1 99.98(16) 1_655 3_745 ?
S7 Hg1 Rb1 86.09(17) 1_655 . ?
S7 Hg1 Rb2 94.60(17) 1_655 4_566 ?
S1 Ge1 Rb2 53.9(2) . 4_566 ?
S1 Ge1 S4 108.4(3) . 2_564 ?
S1 Ge1 S8 109.7(3) . . ?
S4 Ge1 Rb2 143.6(2) 2_564 4_566 ?
S7 Ge1 Rb2 103.1(2) . 4_566 ?
S7 Ge1 S1 107.7(3) . . ?
S7 Ge1 S4 113.0(3) . 2_564 ?
S7 Ge1 S8 115.8(3) . . ?
S8 Ge1 Rb2 64.1(2) . 4_566 ?
S8 Ge1 S4 101.9(3) . 2_564 ?
S3 Ge2 S2 116.3(3) . . ?
S3 Ge2 S4 116.9(3) . . ?
S3 Ge2 S5 109.1(3) . . ?
S4 Ge2 S2 110.8(3) . . ?
S4 Ge2 S5 105.3(3) . . ?
S5 Ge2 S2 95.7(3) . . ?
S2 Ge3 Rb1 112.2(2) . 3_645 ?
S2 Ge3 S5 95.8(3) . . ?
S5 Ge3 Rb1 151.5(2) . 3_645 ?
S6 Ge3 Rb1 61.6(2) . 3_645 ?
S6 Ge3 S2 110.7(3) . . ?
S6 Ge3 S5 114.3(3) . . ?
S6 Ge3 S8 115.9(3) . . ?
S8 Ge3 Rb1 56.9(2) . 3_645 ?
S8 Ge3 S2 107.4(3) . . ?
S8 Ge3 S5 110.8(3) . . ?
Rb1 S1 Rb2 166.3(2) . 4_566 ?
Hg1 S1 Rb1 94.7(2) . . ?
Hg1 S1 Rb2 87.7(2) . 4_566 ?
Ge1 S1 Rb1 97.6(3) . . ?
Ge1 S1 Rb2 95.0(3) . 4_566 ?
Ge1 S1 Hg1 102.9(3) . . ?
Rb1 S2 Rb1 153.5(2) 2_665 2_565 ?
Ge2 S2 Rb1 96.3(3) . 2_565 ?
Ge2 S2 Rb1 104.8(3) . 2_665 ?
Ge3 S2 Rb1 89.5(3) . 2_565 ?
Ge3 S2 Rb1 108.1(3) . 2_665 ?
Ge3 S2 Ge2 84.3(3) . . ?
Rb2 S3 Rb1 137.2(3) 4_566 4_466 ?
Hg1 S3 Rb1 87.2(2) 2_665 4_466 ?
Hg1 S3 Rb2 133.0(3) 2_665 4_566 ?
Ge2 S3 Rb1 91.4(3) . 4_466 ?
Ge2 S3 Rb2 95.3(3) . 4_566 ?
Ge2 S3 Hg1 98.6(3) . 2_665 ?
Rb1 S4 Rb2 122.0(2) 4_466 4_466 ?
Ge1 S4 Rb1 90.3(2) 2_565 4_466 ?
Ge1 S4 Rb2 144.8(3) 2_565 4_466 ?
Ge2 S4 Rb1 87.3(2) . 4_466 ?
Ge2 S4 Rb2 93.8(2) . 4_466 ?
Ge2 S4 Ge1 102.2(3) . 2_565 ?
Rb2 S5 Rb2 174.5(3) 4_466 4_566 ?
Rb2 S5 Rb2 85.24(19) . 4_566 ?
Rb2 S5 Rb2 89.7(2) . 4_466 ?
Ge2 S5 Rb2 84.1(3) . 4_566 ?
Ge2 S5 Rb2 98.4(3) . 4_466 ?
Ge2 S5 Rb2 140.4(3) . . ?
Ge2 S5 Ge3 84.2(3) . . ?
Ge3 S5 Rb2 94.6(3) . 4_466 ?
Ge3 S5 Rb2 90.5(3) . 4_566 ?
Ge3 S5 Rb2 134.0(3) . . ?
Rb1 S6 Rb1 127.0(2) 3_645 2_565 ?
Rb1 S6 Rb2 70.57(16) 2_565 4_466 ?
Rb1 S6 Rb2 162.3(3) 3_645 4_466 ?
Hg1 S6 Rb1 144.9(3) 1_455 2_565 ?
Hg1 S6 Rb1 85.3(2) 1_455 3_645 ?
Hg1 S6 Rb2 78.4(2) 1_455 4_466 ?
Ge3 S6 Rb1 97.8(3) . 2_565 ?
Ge3 S6 Rb1 86.9(3) . 3_645 ?
Ge3 S6 Rb2 88.1(3) . 4_466 ?
Ge3 S6 Hg1 97.3(3) . 1_455 ?
Hg1 S7 Rb2 123.2(2) 1_455 . ?
Ge1 S7 Rb2 117.9(3) . . ?
Ge1 S7 Hg1 103.8(3) . 1_455 ?
Rb1 S8 Rb2 177.6(3) 3_645 4_566 ?
Ge1 S8 Rb1 96.0(3) . 3_645 ?
Ge1 S8 Rb2 83.6(2) . 4_566 ?
Ge3 S8 Rb1 91.0(3) . 3_645 ?
Ge3 S8 Rb2 91.4(3) . 4_566 ?
Ge3 S8 Ge1 104.4(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(3)
2 0.46(3)

####################################################################### 
# 
# 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 2405450'
loop_
_audit_author_name
_audit_author_address
'Guili Wang'
;Physical and chemistry institution of CAS
China
;
_audit_update_record             
;
2024-11-26 deposited with the CCDC.	2025-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs2 Ge3 Hg S8'
_chemical_formula_sum            'Cs2 Ge3 Hg S8'
_chemical_formula_weight         940.66
_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
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.4106(3)
_cell_length_b                   12.4313(6)
_cell_length_c                   17.0924(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1574.61(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8425
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.986
_cell_measurement_theta_min      2.893
_shelx_estimated_absorpt_T_max   0.228
_shelx_estimated_absorpt_T_min   0.145
_exptl_absorpt_coefficient_mu    20.972
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1450 before and 0.0905 after correction.
The Ratio of minimum to maximum transmission is 0.4243.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.968
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.033
_diffrn_reflns_theta_max         25.033
_diffrn_reflns_theta_min         2.026
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2357
_reflns_number_total             2780
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.348
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.264
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.490(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+0.1389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.510(14)
 0.490(14)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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
Cs1 Cs 0.24880(16) 0.86952(9) 0.94667(6) 0.0317(3) Uani 1 1 d . . . . .
Cs2 Cs 0.73716(16) 0.69117(9) 0.65183(6) 0.0360(3) Uani 1 1 d . . . . .
Hg1 Hg -0.03001(9) 0.50236(7) 0.84775(4) 0.0335(2) Uani 1 1 d . . . . .
Ge1 Ge 0.4724(2) 0.52780(13) 0.84608(9) 0.0170(4) Uani 1 1 d . . . . .
Ge2 Ge 0.2620(3) 0.55649(14) 0.51697(8) 0.0183(4) Uani 1 1 d . . . . .
Ge3 Ge 0.2333(2) 0.45221(14) 0.67713(8) 0.0193(4) Uani 1 1 d . . . . .
S1 S 0.2362(5) 0.6304(3) 0.8435(2) 0.0250(9) Uani 1 1 d . . . . .
S2 S 0.2678(6) 0.3829(3) 0.5552(2) 0.0224(9) Uani 1 1 d . . . . .
S3 S 0.0123(5) 0.5895(4) 0.4483(2) 0.0226(10) Uani 1 1 d . . . . .
S4 S 0.5112(6) 0.6177(4) 0.4683(2) 0.0259(10) Uani 1 1 d . . . . .
S5 S 0.2175(6) 0.6250(4) 0.6371(2) 0.0264(10) Uani 1 1 d . . . . .
S6 S 0.4920(6) 0.4194(4) 0.7394(2) 0.0244(11) Uani 1 1 d . . . . .
S7 S 0.7103(5) 0.6302(3) 0.8498(2) 0.0231(9) Uani 1 1 d . . . . .
S8 S -0.0049(6) 0.3837(4) 0.7292(2) 0.0305(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
Cs1 Hg1 4.1918(12) 4_567 ?
Cs1 Ge1 4.2865(19) 4_467 ?
Cs1 Ge3 4.278(2) 3_556 ?
Cs1 S1 3.458(4) . ?
Cs1 S2 3.586(5) 3_656 ?
Cs1 S2 3.832(5) 3_556 ?
Cs1 S2 3.646(4) 2_565 ?
Cs1 S3 3.800(5) 3_556 ?
Cs1 S4 3.846(5) 3_656 ?
Cs1 S6 3.767(4) 3_656 ?
Cs1 S7 3.490(4) 4_467 ?
Cs1 S8 3.511(4) 3_556 ?
Cs2 Ge1 4.3589(19) . ?
Cs2 Ge2 4.2660(19) 4_566 ?
Cs2 S3 3.625(5) 4_566 ?
Cs2 S4 3.740(5) 4_566 ?
Cs2 S4 3.671(4) . ?
Cs2 S5 3.662(5) 1_655 ?
Cs2 S5 3.946(5) . ?
Cs2 S6 4.118(5) . ?
Cs2 S6 3.793(5) 3_656 ?
Cs2 S7 3.473(4) . ?
Cs2 S8 3.715(5) 3_656 ?
Hg1 S1 2.536(4) . ?
Hg1 S4 2.548(5) 2_565 ?
Hg1 S7 2.497(4) 1_455 ?
Hg1 S8 2.514(5) . ?
Ge1 S1 2.166(4) . ?
Ge1 S3 2.278(5) 2_565 ?
Ge1 S6 2.272(4) . ?
Ge1 S7 2.176(4) . ?
Ge2 S2 2.255(5) . ?
Ge2 S3 2.230(4) . ?
Ge2 S4 2.163(5) . ?
Ge2 S5 2.247(4) . ?
Ge3 S2 2.270(4) . ?
Ge3 S5 2.257(5) . ?
Ge3 S6 2.230(4) . ?
Ge3 S8 2.153(5) . ?

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
Hg1 Cs1 Ge1 51.76(3) 4_567 4_467 ?
Hg1 Cs1 Ge3 130.54(4) 4_567 3_556 ?
Ge3 Cs1 Ge1 86.45(4) 3_556 4_467 ?
S1 Cs1 Hg1 139.89(7) . 4_567 ?
S1 Cs1 Ge1 131.66(8) . 4_467 ?
S1 Cs1 Ge3 86.09(7) . 3_556 ?
S1 Cs1 S2 90.35(9) . 3_556 ?
S1 Cs1 S2 93.56(10) . 3_656 ?
S1 Cs1 S2 61.24(9) . 2_565 ?
S1 Cs1 S3 147.76(10) . 3_556 ?
S1 Cs1 S4 153.48(10) . 3_656 ?
S1 Cs1 S6 74.00(10) . 3_656 ?
S1 Cs1 S7 120.46(10) . 4_467 ?
S1 Cs1 S8 65.96(11) . 3_556 ?
S2 Cs1 Hg1 112.40(6) 3_556 4_567 ?
S2 Cs1 Hg1 66.37(6) 3_656 4_567 ?
S2 Cs1 Hg1 85.05(7) 2_565 4_567 ?
S2 Cs1 Ge1 61.08(6) 3_556 4_467 ?
S2 Cs1 Ge1 118.09(7) 3_656 4_467 ?
S2 Cs1 Ge1 79.62(7) 2_565 4_467 ?
S2 Cs1 Ge3 31.91(6) 3_556 3_556 ?
S2 Cs1 Ge3 115.48(8) 2_565 3_556 ?
S2 Cs1 Ge3 144.97(7) 3_656 3_556 ?
S2 Cs1 S2 174.78(14) 3_656 3_556 ?
S2 Cs1 S2 90.44(10) 2_565 3_556 ?
S2 Cs1 S2 94.47(10) 3_656 2_565 ?
S2 Cs1 S3 111.20(10) 2_565 3_556 ?
S2 Cs1 S3 118.65(10) 3_656 3_556 ?
S2 Cs1 S4 60.29(9) 3_656 3_656 ?
S2 Cs1 S4 115.49(10) 3_556 3_656 ?
S2 Cs1 S4 120.91(10) 2_565 3_656 ?
S2 Cs1 S6 58.37(9) 3_656 3_656 ?
S2 Cs1 S6 126.02(10) 2_565 3_656 ?
S3 Cs1 Hg1 61.95(6) 3_556 4_567 ?
S3 Cs1 Ge1 32.01(7) 3_556 4_467 ?
S3 Cs1 Ge3 68.63(7) 3_556 3_556 ?
S3 Cs1 S2 57.60(9) 3_556 3_556 ?
S3 Cs1 S4 58.66(9) 3_556 3_656 ?
S4 Cs1 Hg1 36.65(7) 3_656 4_567 ?
S4 Cs1 Ge1 70.73(7) 3_656 4_467 ?
S4 Cs1 Ge3 112.35(8) 3_656 3_556 ?
S6 Cs1 Hg1 116.48(7) 3_656 4_567 ?
S6 Cs1 Ge1 153.19(8) 3_656 4_467 ?
S6 Cs1 Ge3 88.21(7) 3_656 3_556 ?
S6 Cs1 S2 119.70(9) 3_656 3_556 ?
S6 Cs1 S3 122.69(10) 3_656 3_556 ?
S6 Cs1 S4 87.20(10) 3_656 3_656 ?
S7 Cs1 Hg1 36.51(7) 4_467 4_567 ?
S7 Cs1 Ge1 30.35(7) 4_467 4_467 ?
S7 Cs1 Ge3 115.12(7) 4_467 3_556 ?
S7 Cs1 S2 85.78(9) 4_467 3_556 ?
S7 Cs1 S2 59.41(9) 4_467 2_565 ?
S7 Cs1 S2 95.19(9) 4_467 3_656 ?
S7 Cs1 S3 59.13(9) 4_467 3_556 ?
S7 Cs1 S4 70.16(10) 4_467 3_656 ?
S7 Cs1 S6 152.01(10) 4_467 3_656 ?
S7 Cs1 S8 144.18(10) 4_467 3_556 ?
S8 Cs1 Hg1 154.12(10) 3_556 4_567 ?
S8 Cs1 Ge1 116.52(8) 3_556 4_467 ?
S8 Cs1 Ge3 30.08(8) 3_556 3_556 ?
S8 Cs1 S2 117.45(11) 3_556 2_565 ?
S8 Cs1 S2 58.44(9) 3_556 3_556 ?
S8 Cs1 S2 120.28(10) 3_556 3_656 ?
S8 Cs1 S3 96.10(11) 3_556 3_556 ?
S8 Cs1 S4 121.41(12) 3_556 3_656 ?
S8 Cs1 S6 62.07(9) 3_556 3_656 ?
Cs1 Cs2 Ge1 82.94(3) 3_646 . ?
Ge2 Cs2 Cs1 114.46(3) 4_566 3_646 ?
Ge2 Cs2 Ge1 151.31(4) 4_566 . ?
S3 Cs2 Cs1 121.40(7) 4_566 3_646 ?
S3 Cs2 Ge1 120.21(7) 4_566 . ?
S3 Cs2 Ge2 31.51(7) 4_566 4_566 ?
S3 Cs2 S4 64.80(11) 4_566 . ?
S3 Cs2 S4 60.82(9) 4_566 4_566 ?
S3 Cs2 S5 71.22(10) 4_566 . ?
S3 Cs2 S5 125.69(10) 4_566 1_655 ?
S3 Cs2 S6 57.52(8) 4_566 3_656 ?
S3 Cs2 S6 125.87(10) 4_566 . ?
S3 Cs2 S8 91.11(11) 4_566 3_656 ?
S4 Cs2 Cs1 111.06(8) 4_566 3_646 ?
S4 Cs2 Cs1 56.65(8) . 3_646 ?
S4 Cs2 Ge1 163.48(8) 4_566 . ?
S4 Cs2 Ge1 109.24(8) . . ?
S4 Cs2 Ge2 67.97(8) . 4_566 ?
S4 Cs2 Ge2 30.46(7) 4_566 4_566 ?
S4 Cs2 S4 86.37(8) . 4_566 ?
S4 Cs2 S5 56.53(8) . . ?
S4 Cs2 S5 128.86(9) 4_566 . ?
S4 Cs2 S6 84.56(10) . . ?
S4 Cs2 S6 92.12(10) 4_566 3_656 ?
S4 Cs2 S6 163.83(10) 4_566 . ?
S4 Cs2 S6 113.62(10) . 3_656 ?
S4 Cs2 S8 150.66(11) . 3_656 ?
S5 Cs2 Cs1 78.85(7) . 3_646 ?
S5 Cs2 Cs1 75.11(8) 1_655 3_646 ?
S5 Cs2 Ge1 60.80(6) . . ?
S5 Cs2 Ge1 112.66(7) 1_655 . ?
S5 Cs2 Ge2 94.40(8) 1_655 4_566 ?
S5 Cs2 Ge2 98.76(7) . 4_566 ?
S5 Cs2 S4 64.98(10) 1_655 4_566 ?
S5 Cs2 S4 109.19(9) 1_655 . ?
S5 Cs2 S5 153.82(14) 1_655 . ?
S5 Cs2 S6 54.66(9) . . ?
S5 Cs2 S6 105.64(10) 1_655 . ?
S5 Cs2 S6 129.56(10) 1_655 3_656 ?
S5 Cs2 S8 70.32(10) 1_655 3_656 ?
S6 Cs2 Cs1 152.87(8) 3_656 3_646 ?
S6 Cs2 Cs1 52.82(6) . 3_646 ?
S6 Cs2 Ge1 76.92(7) 3_656 . ?
S6 Cs2 Ge1 30.93(6) . . ?
S6 Cs2 Ge2 150.26(7) . 4_566 ?
S6 Cs2 Ge2 78.51(7) 3_656 4_566 ?
S6 Cs2 S5 75.54(9) 3_656 . ?
S6 Cs2 S6 103.77(3) 3_656 . ?
S7 Cs2 Cs1 100.28(8) . 3_646 ?
S7 Cs2 Ge1 29.59(7) . . ?
S7 Cs2 Ge2 145.26(8) . 4_566 ?
S7 Cs2 S3 126.70(10) . 4_566 ?
S7 Cs2 S4 134.80(10) . 4_566 ?
S7 Cs2 S4 138.76(10) . . ?
S7 Cs2 S5 87.75(9) . . ?
S7 Cs2 S5 94.23(9) . 1_655 ?
S7 Cs2 S6 56.05(9) . . ?
S7 Cs2 S6 70.12(10) . 3_656 ?
S7 Cs2 S8 68.76(10) . 3_656 ?
S8 Cs2 Cs1 142.48(8) 3_656 3_646 ?
S8 Cs2 Ge1 97.09(8) 3_656 . ?
S8 Cs2 Ge2 82.74(8) 3_656 4_566 ?
S8 Cs2 S4 66.51(9) 3_656 4_566 ?
S8 Cs2 S5 133.67(10) 3_656 . ?
S8 Cs2 S6 59.27(9) 3_656 3_656 ?
S8 Cs2 S6 124.41(10) 3_656 . ?
Cs1 Hg1 Cs2 106.23(3) 4_467 1_455 ?
Cs1 Hg1 Cs2 121.42(3) 4_467 3_646 ?
Cs2 Hg1 Cs2 130.74(2) 3_646 1_455 ?
S1 Hg1 Cs1 95.16(9) . 4_467 ?
S1 Hg1 Cs2 99.60(9) . 3_646 ?
S1 Hg1 Cs2 87.06(9) . 1_455 ?
S1 Hg1 S4 110.39(13) . 2_565 ?
S4 Hg1 Cs1 64.27(11) 2_565 4_467 ?
S4 Hg1 Cs2 160.24(10) 2_565 1_455 ?
S4 Hg1 Cs2 57.40(11) 2_565 3_646 ?
S7 Hg1 Cs1 56.27(9) 1_455 4_467 ?
S7 Hg1 Cs2 158.83(10) 1_455 3_646 ?
S7 Hg1 Cs2 51.26(9) 1_455 1_455 ?
S7 Hg1 S1 101.57(13) 1_455 . ?
S7 Hg1 S4 113.80(14) 1_455 2_565 ?
S7 Hg1 S8 116.24(14) 1_455 . ?
S8 Hg1 Cs1 158.09(11) . 4_467 ?
S8 Hg1 Cs2 74.38(12) . 1_455 ?
S8 Hg1 Cs2 56.86(12) . 3_646 ?
S8 Hg1 S1 106.71(14) . . ?
S8 Hg1 S4 107.72(15) . 2_565 ?
Cs1 Ge1 Cs2 106.00(4) 4_567 . ?
S1 Ge1 Cs1 103.17(12) . 4_567 ?
S1 Ge1 Cs2 94.22(12) . . ?
S1 Ge1 S3 115.65(16) . 2_565 ?
S1 Ge1 S6 112.61(16) . . ?
S1 Ge1 S7 108.09(17) . . ?
S3 Ge1 Cs1 62.15(12) 2_565 4_567 ?
S3 Ge1 Cs2 149.30(12) 2_565 . ?
S6 Ge1 Cs1 144.03(12) . 4_567 ?
S6 Ge1 Cs2 68.68(13) . . ?
S6 Ge1 S3 103.45(16) . 2_565 ?
S7 Ge1 Cs1 54.15(11) . 4_567 ?
S7 Ge1 Cs2 52.03(11) . . ?
S7 Ge1 S3 108.16(16) . 2_565 ?
S7 Ge1 S6 108.60(17) . . ?
Cs2 Ge2 Cs1 121.70(4) 4_466 3_646 ?
S2 Ge2 Cs1 55.37(12) . 3_646 ?
S2 Ge2 Cs2 154.20(10) . 4_466 ?
S3 Ge2 Cs1 149.88(13) . 3_646 ?
S3 Ge2 Cs2 58.19(12) . 4_466 ?
S3 Ge2 S2 110.12(17) . . ?
S3 Ge2 S5 106.81(17) . . ?
S4 Ge2 Cs1 62.07(13) . 3_646 ?
S4 Ge2 Cs2 61.21(13) . 4_466 ?
S4 Ge2 S2 115.57(18) . . ?
S4 Ge2 S3 116.20(17) . . ?
S4 Ge2 S5 110.08(19) . . ?
S5 Ge2 Cs1 101.22(12) . 3_646 ?
S5 Ge2 Cs2 109.44(13) . 4_466 ?
S5 Ge2 S2 95.80(15) . . ?
S2 Ge3 Cs1 63.16(12) . 3_546 ?
S5 Ge3 Cs1 92.02(12) . 3_546 ?
S5 Ge3 S2 95.10(15) . . ?
S6 Ge3 Cs1 155.50(14) . 3_546 ?
S6 Ge3 S2 105.79(17) . . ?
S6 Ge3 S5 111.32(18) . . ?
S8 Ge3 Cs1 54.85(12) . 3_546 ?
S8 Ge3 S2 108.74(18) . . ?
S8 Ge3 S5 117.3(2) . . ?
S8 Ge3 S6 115.80(17) . . ?
Hg1 S1 Cs1 123.08(14) . . ?
Ge1 S1 Cs1 118.29(15) . . ?
Ge1 S1 Hg1 104.97(17) . . ?
Cs1 S2 Cs1 174.78(14) 3_646 3_546 ?
Cs1 S2 Cs1 89.40(9) 3_646 2_564 ?
Cs1 S2 Cs1 85.70(9) 2_564 3_546 ?
Ge2 S2 Cs1 132.50(14) . 2_564 ?
Ge2 S2 Cs1 93.47(15) . 3_646 ?
Ge2 S2 Cs1 91.15(14) . 3_546 ?
Ge2 S2 Ge3 84.27(15) . . ?
Ge3 S2 Cs1 97.93(14) . 3_646 ?
Ge3 S2 Cs1 142.18(16) . 2_564 ?
Ge3 S2 Cs1 84.93(13) . 3_546 ?
Cs2 S3 Cs1 176.60(13) 4_466 3_546 ?
Ge1 S3 Cs1 85.84(13) 2_564 3_546 ?
Ge1 S3 Cs2 95.53(14) 2_564 4_466 ?
Ge2 S3 Cs1 92.39(14) . 3_546 ?
Ge2 S3 Cs2 90.30(14) . 4_466 ?
Ge2 S3 Ge1 104.16(18) . 2_564 ?
Cs2 S4 Cs1 70.48(8) . 3_646 ?
Cs2 S4 Cs1 165.50(14) 4_466 3_646 ?
Cs2 S4 Cs2 123.97(13) . 4_466 ?
Hg1 S4 Cs1 79.08(12) 2_564 3_646 ?
Hg1 S4 Cs2 144.28(17) 2_564 . ?
Hg1 S4 Cs2 87.57(12) 2_564 4_466 ?
Ge2 S4 Cs1 88.13(15) . 3_646 ?
Ge2 S4 Cs2 88.33(14) . 4_466 ?
Ge2 S4 Cs2 98.54(14) . . ?
Ge2 S4 Hg1 98.72(17) . 2_564 ?
Cs2 S5 Cs2 153.82(14) 1_455 . ?
Ge2 S5 Cs2 106.91(15) . 1_455 ?
Ge2 S5 Cs2 89.64(14) . . ?
Ge2 S5 Ge3 84.76(16) . . ?
Ge3 S5 Cs2 97.36(14) . . ?
Ge3 S5 Cs2 104.10(16) . 1_455 ?
Cs1 S6 Cs2 66.61(8) 3_646 . ?
Cs1 S6 Cs2 121.27(12) 3_646 3_646 ?
Cs2 S6 Cs2 171.63(12) 3_646 . ?
Ge1 S6 Cs1 143.87(18) . 3_646 ?
Ge1 S6 Cs2 91.25(14) . 3_646 ?
Ge1 S6 Cs2 80.40(13) . . ?
Ge3 S6 Cs1 93.75(13) . 3_646 ?
Ge3 S6 Cs2 93.18(14) . . ?
Ge3 S6 Cs2 89.20(14) . 3_646 ?
Ge3 S6 Ge1 102.68(18) . . ?
Cs2 S7 Cs1 165.04(13) . 4_567 ?
Hg1 S7 Cs1 87.22(11) 1_655 4_567 ?
Hg1 S7 Cs2 94.64(12) 1_655 . ?
Ge1 S7 Cs1 95.50(14) . 4_567 ?
Ge1 S7 Cs2 98.38(14) . . ?
Ge1 S7 Hg1 104.57(17) . 1_655 ?
Cs1 S8 Cs2 135.34(16) 3_546 3_646 ?
Hg1 S8 Cs1 132.96(18) . 3_546 ?
Hg1 S8 Cs2 88.63(12) . 3_646 ?
Ge3 S8 Cs1 95.07(15) . 3_546 ?
Ge3 S8 Cs2 92.47(15) . 3_646 ?
Ge3 S8 Hg1 99.29(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.510(14)
2 0.490(14)

