# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Rb2HgGeS4
_database_code_depnum_ccdc_archive 'CCDC 2112851'
loop_
_audit_author_name
_audit_author_address
'Chunlan Tang'
;University of Electronic Science and Technology of China
China
;
_audit_update_record             
;
2021-09-29 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ge Hg Rb2 S4'
_chemical_formula_sum            'Ge Hg Rb2 S4'
_chemical_formula_weight         572.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         NaRbHgGeSCl
_chemical_oxdiff_usercomment     'sphere 0.8 0.5 7.3s RT'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.1272(2)
_cell_length_b                   10.5721(2)
_cell_length_c                   10.1998(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.238(2)
_cell_angle_gamma                90
_cell_volume                     876.38(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14029
_cell_measurement_temperature    296.37(14)
_cell_measurement_theta_max      26.4070
_cell_measurement_theta_min      2.7590
_shelx_estimated_absorpt_T_max   0.179
_shelx_estimated_absorpt_T_min   0.110
_exptl_absorpt_coefficient_mu    32.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    4.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23858
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.775
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.37(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  12.00   0.50    7.30    --   -4.68  93.00  21.00   94
  2  ω    -34.00  26.00   0.50    7.30    --   -4.68 -93.00 -89.00  120
  3  ω    -31.00  -5.00   0.50    7.30    --    5.62 -93.00 -89.00   52
  4  ω    -17.00  10.00   0.50    7.30    --   -4.68  19.00-180.00   54
  5  ω     34.00  61.00   0.50    7.30    --   -4.68  19.00   0.00   54
  6  ω     31.00  69.00   0.50    7.30    --   -4.68  27.00 -35.14   76
  7  ω    -17.00  10.00   0.50    7.30    --   -4.68  19.00   0.00   54
  8  ω    -20.00  29.00   0.50    7.30    --   -4.68 -99.00 -30.00   98
  9  ω    -70.00   7.00   0.50    7.30    --   -4.68 -37.00  60.00  154
 10  ω    -77.00  -5.00   0.50    7.30    --   -4.68 -57.00-150.00  144
 11  ω    -17.00  64.00   0.50    7.30    --   -4.68  19.00-150.00  162
 12  ω    -16.00  19.00   0.50    7.30    --   -4.68  27.00 -35.14   70
 13  ω    -66.00 -40.00   0.50    7.30    --    5.62 -37.00-120.00   52
 14  ω     -7.00  19.00   0.50    7.30    --    5.62 -34.00 -94.40   52
 15  ω    -67.00 -33.00   0.50    7.30    --    5.62 -34.00 -94.40   68
 16  ω     -4.00  39.00   0.50    7.30    --    5.62 -99.00-180.00   86
 17  ω     -9.00  18.00   0.50    7.30    --    5.62 -37.00-120.00   54
 18  ω    -62.00  18.00   0.50    7.30    --    5.62 -37.00   0.00  160
 19  ω    -62.00  18.00   0.50    7.30    --    5.62 -37.00 120.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0018588000
_diffrn_orient_matrix_UB_12      -0.0516598000
_diffrn_orient_matrix_UB_13      0.0443481000
_diffrn_orient_matrix_UB_21      0.0538909000
_diffrn_orient_matrix_UB_22      0.0343434000
_diffrn_orient_matrix_UB_23      0.0417092000
_diffrn_orient_matrix_UB_31      -0.0686391000
_diffrn_orient_matrix_UB_32      0.0255501000
_diffrn_orient_matrix_UB_33      0.0335936000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1672
_reflns_number_total             1795
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00060(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0168
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0093P)²+2.8411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0341
_refine_ls_wR_factor_ref         0.0346
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Hg1 Hg -0.12548(2) 0.95919(2) 0.28943(2) 0.02627(7) Uani 1 1 d . . . . .
Ge1 Ge 0.14265(5) 0.77624(4) 0.54620(4) 0.01402(9) Uani 1 1 d . . . . .
Rb2 Rb 0.63657(5) 0.72637(4) 0.50102(4) 0.02795(10) Uani 1 1 d . . . . .
Rb1 Rb 0.12779(5) 0.48431(4) 0.26205(4) 0.02614(10) Uani 1 1 d . . . . .
S3 S 0.32719(12) 0.92881(9) 0.55360(10) 0.0190(2) Uani 1 1 d . . . . .
S2 S -0.03318(12) 0.82081(9) 0.70460(10) 0.0195(2) Uani 1 1 d . . . . .
S4 S 0.25032(13) 0.58284(9) 0.56304(10) 0.0214(2) Uani 1 1 d . . . . .
S1 S 0.02136(13) 0.76424(10) 0.35068(10) 0.0227(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
Hg1 Rb2 3.8066(5) 1_455 ?
Hg1 Rb2 4.0941(5) 2 ?
Hg1 Rb2 4.1340(5) 4_575 ?
Hg1 Rb1 4.1223(5) 2_455 ?
Hg1 Rb1 4.0896(5) 2 ?
Hg1 S3 2.5835(10) 3_576 ?
Hg1 S2 2.6601(10) 3_576 ?
Hg1 S4 2.5551(10) 4_575 ?
Hg1 S1 2.4609(10) . ?
Ge1 Rb2 4.0767(6) . ?
Ge1 Rb2 4.1703(6) 1_455 ?
Ge1 Rb1 4.0348(6) 3_566 ?
Ge1 S3 2.2036(10) . ?
Ge1 S2 2.2122(10) . ?
Ge1 S4 2.2304(10) . ?
Ge1 S1 2.2245(11) . ?
Rb2 Rb1 3.7988(6) 3_666 ?
Rb2 Rb1 4.0559(6) 4_676 ?
Rb2 S3 3.6997(11) 3_676 ?
Rb2 S3 3.3468(10) . ?
Rb2 S2 3.5307(11) 1_655 ?
Rb2 S2 3.3554(11) 4_675 ?
Rb2 S4 3.5459(12) . ?
Rb2 S4 3.4588(11) 3_666 ?
Rb2 S1 3.5116(12) 1_655 ?
Rb2 S1 3.6924(11) 4_676 ?
Rb1 S3 3.3600(11) 4_575 ?
Rb1 S3 3.2944(11) 2_545 ?
Rb1 S2 3.4920(11) 4_675 ?
Rb1 S2 3.3338(11) 3_566 ?
Rb1 S4 3.3878(11) . ?
Rb1 S4 3.6298(12) 3_566 ?
Rb1 S1 3.2141(11) . ?
Rb1 S1 3.8591(12) 2_545 ?

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 Hg1 Rb2 111.164(5) 1_455 4_575 ?
Rb2 Hg1 Rb2 79.767(10) 2 4_575 ?
Rb2 Hg1 Rb2 147.851(6) 1_455 2 ?
Rb2 Hg1 Rb1 66.965(9) 1_455 2_455 ?
Rb2 Hg1 Rb1 128.305(9) 1_455 2 ?
Rb2 Hg1 Rb1 81.060(9) 2 2_455 ?
Rb1 Hg1 Rb2 83.171(9) 2 2 ?
Rb1 Hg1 Rb2 116.922(9) 2_455 4_575 ?
Rb1 Hg1 Rb2 55.022(8) 2 4_575 ?
Rb1 Hg1 Rb1 163.523(12) 2 2_455 ?
S3 Hg1 Rb2 171.33(2) 3_576 4_575 ?
S3 Hg1 Rb2 67.66(2) 3_576 1_455 ?
S3 Hg1 Rb2 96.90(2) 3_576 2 ?
S3 Hg1 Rb1 132.86(2) 3_576 2 ?
S3 Hg1 Rb1 54.47(2) 3_576 2_455 ?
S3 Hg1 S2 83.91(3) 3_576 3_576 ?
S2 Hg1 Rb2 100.38(2) 3_576 4_575 ?
S2 Hg1 Rb2 54.72(2) 3_576 2 ?
S2 Hg1 Rb2 143.11(2) 3_576 1_455 ?
S2 Hg1 Rb1 115.23(2) 3_576 2_455 ?
S2 Hg1 Rb1 57.76(2) 3_576 2 ?
S4 Hg1 Rb2 57.22(2) 4_575 2 ?
S4 Hg1 Rb2 101.55(2) 4_575 1_455 ?
S4 Hg1 Rb2 58.48(3) 4_575 4_575 ?
S4 Hg1 Rb1 60.58(3) 4_575 2_455 ?
S4 Hg1 Rb1 106.41(3) 4_575 2 ?
S4 Hg1 S3 112.98(3) 4_575 3_576 ?
S4 Hg1 S2 111.25(3) 4_575 3_576 ?
S1 Hg1 Rb2 63.99(3) . 1_455 ?
S1 Hg1 Rb2 140.42(3) . 2 ?
S1 Hg1 Rb2 62.13(3) . 4_575 ?
S1 Hg1 Rb1 124.42(3) . 2_455 ?
S1 Hg1 Rb1 66.93(3) . 2 ?
S1 Hg1 S3 122.33(3) . 3_576 ?
S1 Hg1 S2 119.47(3) . 3_576 ?
S1 Hg1 S4 105.85(3) . 4_575 ?
Rb2 Ge1 Rb2 160.445(16) . 1_455 ?
Rb1 Ge1 Rb2 55.130(10) 3_566 1_455 ?
Rb1 Ge1 Rb2 120.340(13) 3_566 . ?
S3 Ge1 Rb2 140.10(3) . 1_455 ?
S3 Ge1 Rb2 55.12(3) . . ?
S3 Ge1 Rb1 148.78(3) . 3_566 ?
S3 Ge1 S2 105.11(4) . . ?
S3 Ge1 S4 113.68(4) . . ?
S3 Ge1 S1 111.80(4) . . ?
S2 Ge1 Rb2 138.54(3) . . ?
S2 Ge1 Rb2 57.85(3) . 1_455 ?
S2 Ge1 Rb1 55.70(3) . 3_566 ?
S2 Ge1 S4 113.17(4) . . ?
S2 Ge1 S1 112.44(4) . . ?
S4 Ge1 Rb2 60.26(3) . . ?
S4 Ge1 Rb2 106.21(3) . 1_455 ?
S4 Ge1 Rb1 63.33(3) . 3_566 ?
S1 Ge1 Rb2 108.92(3) . . ?
S1 Ge1 Rb2 57.36(3) . 1_455 ?
S1 Ge1 Rb1 98.94(3) . 3_566 ?
S1 Ge1 S4 100.90(4) . . ?
Hg1 Rb2 Ge1 118.899(12) 1_655 . ?
Hg1 Rb2 Rb1 83.968(11) 1_655 4_676 ?
Rb1 Rb2 Hg1 118.937(13) 3_666 1_655 ?
Rb1 Rb2 Ge1 119.865(14) 3_666 . ?
Rb1 Rb2 Ge1 78.946(11) 4_676 . ?
Rb1 Rb2 Rb1 91.993(10) 3_666 4_676 ?
S3 Rb2 Hg1 40.232(15) 3_676 1_655 ?
S3 Rb2 Hg1 93.51(2) . 1_655 ?
S3 Rb2 Ge1 32.694(17) . . ?
S3 Rb2 Ge1 88.204(18) 3_676 . ?
S3 Rb2 Rb1 129.29(2) 3_676 3_666 ?
S3 Rb2 Rb1 130.55(2) . 3_666 ?
S3 Rb2 Rb1 52.937(19) . 4_676 ?
S3 Rb2 Rb1 50.013(17) 3_676 4_676 ?
S3 Rb2 S3 56.93(3) . 3_676 ?
S3 Rb2 S2 86.16(3) . 4_675 ?
S3 Rb2 S2 107.14(3) . 1_655 ?
S3 Rb2 S4 65.09(2) . . ?
S3 Rb2 S4 146.62(3) . 3_666 ?
S3 Rb2 S1 131.92(3) . 1_655 ?
S3 Rb2 S1 68.55(3) . 4_676 ?
S2 Rb2 Hg1 78.065(19) 4_675 1_655 ?
S2 Rb2 Hg1 76.342(18) 1_655 1_655 ?
S2 Rb2 Ge1 73.722(19) 4_675 . ?
S2 Rb2 Ge1 130.05(2) 1_655 . ?
S2 Rb2 Rb1 53.960(18) 1_655 3_666 ?
S2 Rb2 Rb1 54.276(18) 1_655 4_676 ?
S2 Rb2 Rb1 134.05(2) 4_675 4_676 ?
S2 Rb2 Rb1 133.66(2) 4_675 3_666 ?
S2 Rb2 S3 75.47(2) 1_655 3_676 ?
S2 Rb2 S3 92.49(3) 4_675 3_676 ?
S2 Rb2 S2 151.72(3) 4_675 1_655 ?
S2 Rb2 S4 74.70(2) 4_675 . ?
S2 Rb2 S4 133.43(3) 1_655 . ?
S2 Rb2 S4 78.34(3) 4_675 3_666 ?
S2 Rb2 S1 140.30(3) 4_675 4_676 ?
S2 Rb2 S1 67.64(2) 1_655 4_676 ?
S2 Rb2 S1 89.26(2) 4_675 1_655 ?
S4 Rb2 Hg1 146.11(2) . 1_655 ?
S4 Rb2 Hg1 111.59(2) 3_666 1_655 ?
S4 Rb2 Ge1 33.104(17) . . ?
S4 Rb2 Ge1 113.96(2) 3_666 . ?
S4 Rb2 Rb1 55.413(19) 3_666 3_666 ?
S4 Rb2 Rb1 94.58(2) . 3_666 ?
S4 Rb2 Rb1 100.81(2) . 4_676 ?
S4 Rb2 Rb1 147.37(2) 3_666 4_676 ?
S4 Rb2 S3 121.31(2) . 3_676 ?
S4 Rb2 S3 151.82(3) 3_666 3_676 ?
S4 Rb2 S2 100.16(3) 3_666 1_655 ?
S4 Rb2 S4 82.27(3) 3_666 . ?
S4 Rb2 S1 106.05(3) 3_666 4_676 ?
S4 Rb2 S1 67.10(2) . 4_676 ?
S4 Rb2 S1 77.72(3) 3_666 1_655 ?
S1 Rb2 Hg1 131.43(2) 4_676 1_655 ?
S1 Rb2 Hg1 39.038(17) 1_655 1_655 ?
S1 Rb2 Ge1 156.02(2) 1_655 . ?
S1 Rb2 Ge1 68.506(19) 4_676 . ?
S1 Rb2 Rb1 84.095(19) 1_655 3_666 ?
S1 Rb2 Rb1 102.64(2) 1_655 4_676 ?
S1 Rb2 Rb1 48.737(17) 4_676 4_676 ?
S1 Rb2 Rb1 61.996(19) 4_676 3_666 ?
S1 Rb2 S3 98.03(2) 4_676 3_676 ?
S1 Rb2 S3 75.54(2) 1_655 3_676 ?
S1 Rb2 S2 63.15(2) 1_655 1_655 ?
S1 Rb2 S4 156.54(3) 1_655 . ?
S1 Rb2 S1 130.43(3) 1_655 4_676 ?
Ge1 Rb1 Hg1 123.984(12) 3_566 2_545 ?
Ge1 Rb1 Rb2 147.581(14) 3_566 4_575 ?
Rb2 Rb1 Hg1 63.083(9) 3_666 2_545 ?
Rb2 Rb1 Hg1 86.824(10) 4_575 2_545 ?
Rb2 Rb1 Ge1 64.248(11) 3_666 3_566 ?
Rb2 Rb1 Rb2 148.164(13) 3_666 4_575 ?
Rb2 Rb1 S1 57.647(17) 3_666 2_545 ?
S3 Rb1 Hg1 130.80(2) 4_575 2_545 ?
S3 Rb1 Hg1 75.465(19) 2_545 2_545 ?
S3 Rb1 Ge1 95.58(2) 4_575 3_566 ?
S3 Rb1 Ge1 114.53(2) 2_545 3_566 ?
S3 Rb1 Rb2 117.36(2) 2_545 3_666 ?
S3 Rb1 Rb2 59.368(19) 2_545 4_575 ?
S3 Rb1 Rb2 52.641(18) 4_575 4_575 ?
S3 Rb1 Rb2 157.85(2) 4_575 3_666 ?
S3 Rb1 S3 60.90(3) 2_545 4_575 ?
S3 Rb1 S2 87.36(3) 2_545 3_566 ?
S3 Rb1 S2 107.74(3) 4_575 4_675 ?
S3 Rb1 S2 81.38(3) 2_545 4_675 ?
S3 Rb1 S4 122.90(3) 2_545 3_566 ?
S3 Rb1 S4 75.50(2) 4_575 3_566 ?
S3 Rb1 S4 155.09(3) 2_545 . ?
S3 Rb1 S4 134.40(3) 4_575 . ?
S3 Rb1 S1 120.83(2) 4_575 2_545 ?
S3 Rb1 S1 61.07(2) 2_545 2_545 ?
S2 Rb1 Hg1 100.307(19) 3_566 2_545 ?
S2 Rb1 Hg1 40.114(17) 4_675 2_545 ?
S2 Rb1 Ge1 156.34(2) 4_675 3_566 ?
S2 Rb1 Ge1 33.242(17) 3_566 3_566 ?
S2 Rb1 Rb2 93.25(2) 4_675 3_666 ?
S2 Rb1 Rb2 58.91(2) 3_566 3_666 ?
S2 Rb1 Rb2 143.26(2) 3_566 4_575 ?
S2 Rb1 Rb2 55.169(18) 4_675 4_575 ?
S2 Rb1 S3 99.31(3) 3_566 4_575 ?
S2 Rb1 S2 140.40(2) 3_566 4_675 ?
S2 Rb1 S4 150.24(3) 4_675 3_566 ?
S2 Rb1 S4 64.19(2) 3_566 3_566 ?
S2 Rb1 S4 105.79(3) 3_566 . ?
S2 Rb1 S1 67.55(2) 3_566 2_545 ?
S2 Rb1 S1 73.81(2) 4_675 2_545 ?
S4 Rb1 Hg1 81.32(2) . 2_545 ?
S4 Rb1 Hg1 152.90(2) 3_566 2_545 ?
S4 Rb1 Ge1 85.95(2) . 3_566 ?
S4 Rb1 Ge1 33.305(16) 3_566 3_566 ?
S4 Rb1 Rb2 89.901(19) 3_566 3_666 ?
S4 Rb1 Rb2 119.17(2) 3_566 4_575 ?
S4 Rb1 Rb2 110.92(2) . 4_575 ?
S4 Rb1 Rb2 57.197(19) . 3_666 ?
S4 Rb1 S2 75.02(3) . 4_675 ?
S4 Rb1 S4 82.01(3) . 3_566 ?
S4 Rb1 S1 103.92(2) . 2_545 ?
S4 Rb1 S1 131.04(2) 3_566 2_545 ?
S1 Rb1 Hg1 111.31(2) . 2_545 ?
S1 Rb1 Hg1 35.922(15) 2_545 2_545 ?
S1 Rb1 Ge1 97.903(18) 2_545 3_566 ?
S1 Rb1 Ge1 110.15(2) . 3_566 ?
S1 Rb1 Rb2 59.72(2) . 4_575 ?
S1 Rb1 Rb2 119.77(2) . 3_666 ?
S1 Rb1 Rb2 104.125(19) 2_545 4_575 ?
S1 Rb1 S3 74.36(3) . 4_575 ?
S1 Rb1 S3 118.03(3) . 2_545 ?
S1 Rb1 S2 143.11(3) . 3_566 ?
S1 Rb1 S2 73.58(3) . 4_675 ?
S1 Rb1 S4 62.64(2) . . ?
S1 Rb1 S4 79.19(3) . 3_566 ?
S1 Rb1 S1 147.03(2) . 2_545 ?
Hg1 S3 Rb2 72.11(2) 3_576 3_676 ?
Hg1 S3 Rb2 150.62(4) 3_576 . ?
Hg1 S3 Rb1 86.80(3) 3_576 4_676 ?
Hg1 S3 Rb1 126.68(4) 3_576 2 ?
Ge1 S3 Hg1 85.60(3) . 3_576 ?
Ge1 S3 Rb2 140.42(4) . 3_676 ?
Ge1 S3 Rb2 92.18(3) . . ?
Ge1 S3 Rb1 135.62(4) . 4_676 ?
Ge1 S3 Rb1 100.09(4) . 2 ?
Rb2 S3 Rb2 123.07(3) . 3_676 ?
Rb2 S3 Rb1 74.42(2) . 4_676 ?
Rb1 S3 Rb2 82.57(2) 2 . ?
Rb1 S3 Rb2 70.62(2) 2 3_676 ?
Rb1 S3 Rb2 76.57(2) 4_676 3_676 ?
Rb1 S3 Rb1 119.10(3) 2 4_676 ?
Hg1 S2 Rb2 128.90(4) 3_576 1_455 ?
Hg1 S2 Rb2 84.95(3) 3_576 4_576 ?
Hg1 S2 Rb1 162.88(4) 3_576 3_566 ?
Hg1 S2 Rb1 82.13(3) 3_576 4_576 ?
Ge1 S2 Hg1 83.59(3) . 3_576 ?
Ge1 S2 Rb2 111.22(4) . 4_576 ?
Ge1 S2 Rb2 90.12(3) . 1_455 ?
Ge1 S2 Rb1 139.53(4) . 4_576 ?
Ge1 S2 Rb1 91.05(3) . 3_566 ?
Rb2 S2 Rb2 142.81(3) 4_576 1_455 ?
Rb2 S2 Rb1 104.97(3) 4_576 4_576 ?
Rb1 S2 Rb2 70.55(2) 4_576 1_455 ?
Rb1 S2 Rb2 67.13(2) 3_566 1_455 ?
Rb1 S2 Rb2 81.86(2) 3_566 4_576 ?
Rb1 S2 Rb1 111.80(3) 3_566 4_576 ?
Hg1 S4 Rb2 83.63(3) 4_676 . ?
Hg1 S4 Rb2 84.38(3) 4_676 3_666 ?
Hg1 S4 Rb1 151.53(4) 4_676 . ?
Hg1 S4 Rb1 81.60(3) 4_676 3_566 ?
Ge1 S4 Hg1 112.48(4) . 4_676 ?
Ge1 S4 Rb2 86.63(3) . . ?
Ge1 S4 Rb2 163.01(4) . 3_666 ?
Ge1 S4 Rb1 83.37(3) . 3_566 ?
Ge1 S4 Rb1 95.64(3) . . ?
Rb2 S4 Rb2 97.73(3) 3_666 . ?
Rb2 S4 Rb1 157.41(3) . 3_566 ?
Rb2 S4 Rb1 97.71(3) 3_666 3_566 ?
Rb1 S4 Rb2 67.39(2) . 3_666 ?
Rb1 S4 Rb2 103.12(3) . . ?
Rb1 S4 Rb1 97.99(3) . 3_566 ?
Hg1 S1 Rb2 81.78(3) . 4_575 ?
Hg1 S1 Rb2 76.97(3) . 1_455 ?
Hg1 S1 Rb1 146.15(4) . . ?
Hg1 S1 Rb1 77.15(3) . 2 ?
Ge1 S1 Hg1 113.11(4) . . ?
Ge1 S1 Rb2 138.69(4) . 4_575 ?
Ge1 S1 Rb2 90.41(4) . 1_455 ?
Ge1 S1 Rb1 84.69(3) . 2 ?
Ge1 S1 Rb1 100.71(4) . . ?
Rb2 S1 Rb2 130.90(3) 1_455 4_575 ?
Rb2 S1 Rb1 60.357(19) 4_575 2 ?
Rb2 S1 Rb1 149.24(3) 1_455 2 ?
Rb1 S1 Rb2 105.01(3) . 1_455 ?
Rb1 S1 Rb2 71.54(2) . 4_575 ?
Rb1 S1 Rb1 105.74(3) . 2 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.420
_oxdiff_exptl_absorpt_empirical_full_min 0.751
####################################################################### 
# 
# 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_Na3RbHg2Ge2S8
_database_code_depnum_ccdc_archive 'CCDC 2112852'
loop_
_audit_author_name
_audit_author_address
'Chunlan Tang'
;University of Electronic Science and Technology of China
China
;
_audit_update_record             
;
2021-09-29 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ge2 Hg2 Na3 Rb S8'
_chemical_formula_sum            'Ge2 Hg2 Na3 Rb S8'
_chemical_formula_weight         957.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         NaRbHgGeSCl
_chemical_oxdiff_usercomment     'sphere 0.8 0.5 9s RT'
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'
Na Na 0.0362 0.0249 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.1572(2)
_cell_length_b                   6.56280(10)
_cell_length_c                   18.0796(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1561.14(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24869
_cell_measurement_temperature    297.7(2)
_cell_measurement_theta_max      26.3840
_cell_measurement_theta_min      2.2640
_shelx_estimated_absorpt_T_max   0.216
_shelx_estimated_absorpt_T_min   0.136
_exptl_absorpt_coefficient_mu    27.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    4.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43640
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.253
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.7(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -31.00   0.50    9.00    --   -4.61 -29.00 -43.00   56
  2  ω    -17.00  46.00   0.50    9.00    --   -4.61  29.00 117.00  126
  3  ω    -46.00   9.00   0.50    9.00    --    5.54 -29.00 -43.00  110
  4  ω     21.00  72.00   0.50    9.00    --    5.54  29.00 117.00  102
  5  ω    -17.00  47.00   0.50    9.00    --   -4.61  37.00   0.00  128
  6  ω    -18.00  69.00   0.50    9.00    --   -4.61  33.00-154.76  174
  7  ω    -79.00   5.00   0.50    9.00    --   -4.61 -19.00 150.00  168
  8  ω    -23.00  29.00   0.50    9.00    --   -4.61 -99.00 -90.00  104
  9  ω    -18.00  11.00   0.50    9.00    --   -4.61  38.00  57.46   58
 10  ω     42.00  68.00   0.50    9.00    --   -4.61  38.00  57.46   52
 11  ω    -18.00  35.00   0.50    9.00    --   -4.61  33.00 162.29  106
 12  ω    -23.00  29.00   0.50    9.00    --   -4.61 -99.00  90.00  104
 13  ω    -17.00   9.00   0.50    9.00    --   -4.61  19.00 -60.00   52
 14  ω     32.00  61.00   0.50    9.00    --   -4.61  19.00 -60.00   58
 15  ω    -68.00  18.00   0.50    9.00    --    5.54 -37.00  30.00  172
 16  ω    -68.00  18.00   0.50    9.00    --    5.54 -37.00-120.00  172
 17  ω    -23.00  39.00   0.50    9.00    --    5.54 -99.00   0.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0879240000
_diffrn_orient_matrix_UB_12      0.0268135000
_diffrn_orient_matrix_UB_13      0.0118309000
_diffrn_orient_matrix_UB_21      0.0481045000
_diffrn_orient_matrix_UB_22      -0.0466906000
_diffrn_orient_matrix_UB_23      0.0089365000
_diffrn_orient_matrix_UB_31      0.0404432000
_diffrn_orient_matrix_UB_32      -0.0027423000
_diffrn_orient_matrix_UB_33      -0.0363219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3143
_reflns_number_total             3189
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.199(4)
_refine_ls_extinction_coef       0.00051(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0125
_refine_ls_R_factor_gt           0.0121
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0029P)²+1.6776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0260
_refine_ls_wR_factor_ref         0.0260
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.801(4)
 0.199(4)
;
_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
Hg1 Hg 0.22816(2) 0.95221(4) 0.49736(2) 0.02681(7) Uani 1 1 d . . . . .
Hg2 Hg 0.48729(2) 0.50932(4) 0.73545(2) 0.02708(7) Uani 1 1 d . . . . .
Ge2 Ge 0.47576(5) 0.99170(8) 0.61673(3) 0.01205(13) Uani 1 1 d . . . . .
Ge1 Ge 0.25481(6) 0.46081(10) 0.36626(3) 0.01228(13) Uani 1 1 d . . . . .
Rb1 Rb 0.23051(5) 0.41200(11) 0.61396(4) 0.03025(16) Uani 1 1 d . . . . .
S6 S 0.55330(10) 0.8602(2) 0.51982(7) 0.0174(3) Uani 1 1 d . . . . .
S7 S 0.53783(10) 0.8685(2) 0.72290(7) 0.0196(3) Uani 1 1 d . . . . .
S5 S 0.31459(9) 0.8900(2) 0.61824(8) 0.0209(3) Uani 1 1 d . . . . .
S3 S 0.38022(10) 0.6532(2) 0.32619(8) 0.0215(3) Uani 1 1 d . . . . .
S8 S 0.50270(11) 1.32109(19) 0.61202(8) 0.0206(3) Uani 1 1 d . . . . .
S4 S 0.16107(11) 0.3035(2) 0.28389(8) 0.0242(3) Uani 1 1 d . . . . .
S1 S 0.33262(11) 0.2228(2) 0.43160(8) 0.0246(3) Uani 1 1 d . . . . .
S2 S 0.15076(11) 0.6722(2) 0.42350(10) 0.0312(4) Uani 1 1 d . . . . .
Na1 Na 0.47381(18) 0.5037(4) 0.47367(18) 0.0297(7) Uani 1 1 d . . . . .
Na3 Na 0.2671(3) -0.0475(5) 0.2613(2) 0.0472(10) Uani 1 1 d . . . . .
Na2 Na 0.5100(3) 0.9965(5) 0.37045(19) 0.0379(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Rb1 4.1249(7) . ?
Hg1 Rb1 3.6811(7) 1_565 ?
Hg1 S6 2.6408(13) 3_475 ?
Hg1 S5 2.4973(14) . ?
Hg1 S1 2.5410(14) 1_565 ?
Hg1 S2 2.4896(15) . ?
Hg1 Na2 3.690(3) 3_475 ?
Hg2 Rb1 3.9155(7) 3_565 ?
Hg2 Rb1 4.0800(7) . ?
Hg2 S7 2.4595(13) . ?
Hg2 S3 2.6206(14) 2_665 ?
Hg2 S8 2.5587(13) 1_545 ?
Hg2 S4 2.5304(14) 4 ?
Ge2 S6 2.2037(14) . ?
Ge2 S7 2.2372(14) . ?
Ge2 S5 2.2232(14) . ?
Ge2 S8 2.1923(14) . ?
Ge1 S3 2.2005(15) . ?
Ge1 S4 2.1921(15) . ?
Ge1 S1 2.2097(15) . ?
Ge1 S2 2.2067(15) . ?
Ge1 Na1 3.486(3) . ?
Rb1 S6 3.3947(15) 3_465 ?
Rb1 S7 3.7006(15) 3_465 ?
Rb1 S5 3.3274(15) . ?
Rb1 S5 3.6006(16) 1_545 ?
Rb1 S8 3.6308(15) 1_545 ?
Rb1 S8 3.4719(15) 3_475 ?
Rb1 S4 3.4613(17) 4 ?
Rb1 S1 3.7706(17) . ?
Rb1 S2 3.984(2) . ?
Rb1 Na3 4.024(4) 4 ?
S6 Na1 2.695(3) . ?
S6 Na2 2.901(4) . ?
S7 Na3 2.906(4) 2_665 ?
S7 Na2 2.881(4) 2_675 ?
S5 Na3 2.832(4) 4_565 ?
S3 Na1 3.097(3) . ?
S3 Na3 2.729(3) 1_565 ?
S3 Na2 2.938(3) . ?
S8 Na1 2.799(3) 1_565 ?
S4 Na3 2.724(4) . ?
S4 Na2 3.206(4) 3_465 ?
S1 Na1 2.725(3) . ?
S1 Na2 2.979(4) 1_545 ?
S2 Na1 2.752(3) 3_465 ?
S2 Na2 3.013(4) 3_475 ?
Na1 Na2 3.764(4) . ?
Na1 Na2 3.846(4) 1_545 ?
Na3 Na2 3.766(5) 1_545 ?
Na3 Na2 3.931(5) 3_465 ?

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
Rb1 Hg1 Rb1 114.317(19) 1_565 . ?
Rb1 Hg1 Na2 106.73(5) 1_565 3_475 ?
S6 Hg1 Rb1 62.42(3) 3_475 1_565 ?
S6 Hg1 Rb1 109.19(3) 3_475 . ?
S6 Hg1 Na2 51.35(6) 3_475 3_475 ?
S5 Hg1 Rb1 53.76(3) . . ?
S5 Hg1 Rb1 68.22(4) . 1_565 ?
S5 Hg1 S6 109.78(4) . 3_475 ?
S5 Hg1 S1 106.10(4) . 1_565 ?
S5 Hg1 Na2 155.96(7) . 3_475 ?
S1 Hg1 Rb1 71.97(4) 1_565 1_565 ?
S1 Hg1 Rb1 146.70(3) 1_565 . ?
S1 Hg1 S6 102.55(4) 1_565 3_475 ?
S1 Hg1 Na2 93.79(6) 1_565 3_475 ?
S2 Hg1 Rb1 69.07(4) . . ?
S2 Hg1 Rb1 156.31(4) . 1_565 ?
S2 Hg1 S6 94.03(5) . 3_475 ?
S2 Hg1 S5 122.35(5) . . ?
S2 Hg1 S1 119.10(6) . 1_565 ?
S2 Hg1 Na2 54.24(6) . 3_475 ?
Na2 Hg1 Rb1 113.70(5) 3_475 . ?
Rb1 Hg2 Rb1 113.29(2) 3_565 . ?
S7 Hg2 Rb1 108.92(3) . . ?
S7 Hg2 Rb1 66.48(3) . 3_565 ?
S7 Hg2 S3 105.55(4) . 2_665 ?
S7 Hg2 S8 111.15(4) . 1_545 ?
S7 Hg2 S4 138.78(5) . 4 ?
S3 Hg2 Rb1 82.02(3) 2_665 3_565 ?
S3 Hg2 Rb1 145.49(3) 2_665 . ?
S8 Hg2 Rb1 60.64(3) 1_545 3_565 ?
S8 Hg2 Rb1 61.35(3) 1_545 . ?
S8 Hg2 S3 107.26(4) 1_545 2_665 ?
S4 Hg2 Rb1 153.51(3) 4 3_565 ?
S4 Hg2 Rb1 57.58(4) 4 . ?
S4 Hg2 S3 94.54(5) 4 2_665 ?
S4 Hg2 S8 96.04(4) 4 1_545 ?
S6 Ge2 S7 111.81(5) . . ?
S6 Ge2 S5 109.50(6) . . ?
S5 Ge2 S7 103.25(6) . . ?
S8 Ge2 S6 106.29(6) . . ?
S8 Ge2 S7 109.32(6) . . ?
S8 Ge2 S5 116.79(6) . . ?
S3 Ge1 S1 103.55(6) . . ?
S3 Ge1 S2 105.00(6) . . ?
S3 Ge1 Na1 61.14(6) . . ?
S4 Ge1 S3 117.95(6) . . ?
S4 Ge1 S1 106.91(6) . . ?
S4 Ge1 S2 105.41(6) . . ?
S4 Ge1 Na1 151.83(6) . . ?
S1 Ge1 Na1 51.42(6) . . ?
S2 Ge1 S1 118.75(7) . . ?
S2 Ge1 Na1 101.58(7) . . ?
Hg1 Rb1 Hg2 114.991(16) 1_545 3_465 ?
Hg1 Rb1 S7 83.76(2) 1_545 3_465 ?
Hg1 Rb1 S1 39.85(2) 1_545 . ?
Hg1 Rb1 S2 81.61(3) 1_545 . ?
Hg1 Rb1 Na3 76.41(5) 1_545 4 ?
Hg2 Rb1 S2 102.30(3) 3_465 . ?
Hg2 Rb1 Na3 74.55(5) 3_465 4 ?
S6 Rb1 Hg1 43.59(2) 3_465 1_545 ?
S6 Rb1 Hg2 77.84(2) 3_465 3_465 ?
S6 Rb1 S7 62.26(3) 3_465 3_465 ?
S6 Rb1 S5 73.81(3) 3_465 1_545 ?
S6 Rb1 S8 70.57(3) 3_465 3_475 ?
S6 Rb1 S8 125.88(4) 3_465 1_545 ?
S6 Rb1 S4 128.30(4) 3_465 4 ?
S6 Rb1 S1 68.47(3) 3_465 . ?
S6 Rb1 S2 67.12(3) 3_465 . ?
S6 Rb1 Na3 86.73(6) 3_465 4 ?
S7 Rb1 Hg2 37.55(2) 3_465 3_465 ?
S7 Rb1 S1 123.07(4) 3_465 . ?
S7 Rb1 S2 119.52(3) 3_465 . ?
S7 Rb1 Na3 43.96(6) 3_465 4 ?
S5 Rb1 Hg1 40.09(2) 1_545 1_545 ?
S5 Rb1 Hg1 142.09(3) . 1_545 ?
S5 Rb1 Hg2 111.38(3) 1_545 3_465 ?
S5 Rb1 Hg2 97.72(3) . 3_465 ?
S5 Rb1 S6 137.40(4) . 3_465 ?
S5 Rb1 S7 133.19(4) . 3_465 ?
S5 Rb1 S7 74.09(3) 1_545 3_465 ?
S5 Rb1 S5 142.59(4) . 1_545 ?
S5 Rb1 S8 80.05(3) . 1_545 ?
S5 Rb1 S8 79.14(4) . 3_475 ?
S5 Rb1 S8 62.67(3) 1_545 1_545 ?
S5 Rb1 S4 92.09(4) . 4 ?
S5 Rb1 S1 66.17(3) 1_545 . ?
S5 Rb1 S1 102.26(4) . . ?
S5 Rb1 S2 72.76(3) . . ?
S5 Rb1 S2 120.48(4) 1_545 . ?
S5 Rb1 Na3 133.52(6) . 4 ?
S5 Rb1 Na3 43.16(5) 1_545 4 ?
S8 Rb1 Hg1 113.61(3) 3_475 1_545 ?
S8 Rb1 Hg1 82.42(3) 1_545 1_545 ?
S8 Rb1 Hg2 146.43(3) 1_545 3_465 ?
S8 Rb1 Hg2 39.97(2) 3_475 3_465 ?
S8 Rb1 S7 70.42(3) 3_475 3_465 ?
S8 Rb1 S7 126.81(3) 1_545 3_465 ?
S8 Rb1 S5 138.20(3) 3_475 1_545 ?
S8 Rb1 S8 159.13(3) 3_475 1_545 ?
S8 Rb1 S1 65.54(3) 1_545 . ?
S8 Rb1 S1 117.70(4) 3_475 . ?
S8 Rb1 S2 108.77(3) 1_545 . ?
S8 Rb1 S2 63.11(3) 3_475 . ?
S8 Rb1 Na3 113.04(6) 3_475 4 ?
S8 Rb1 Na3 82.86(6) 1_545 4 ?
S4 Rb1 Hg1 110.07(3) 4 1_545 ?
S4 Rb1 Hg2 82.30(3) 4 3_465 ?
S4 Rb1 S7 73.00(3) 4 3_465 ?
S4 Rb1 S5 70.03(3) 4 1_545 ?
S4 Rb1 S8 64.42(3) 4 1_545 ?
S4 Rb1 S8 117.94(4) 4 3_475 ?
S4 Rb1 S1 124.16(4) 4 . ?
S4 Rb1 S2 164.55(4) 4 . ?
S4 Rb1 Na3 41.84(6) 4 4 ?
S1 Rb1 Hg2 145.60(3) . 3_465 ?
S1 Rb1 S2 58.61(3) . . ?
S1 Rb1 Na3 109.24(6) . 4 ?
S2 Rb1 Na3 153.56(6) . 4 ?
Hg1 S6 Rb1 73.98(3) 3_575 3_565 ?
Hg1 S6 Na1 134.05(8) 3_575 . ?
Hg1 S6 Na2 83.36(8) 3_575 . ?
Ge2 S6 Hg1 110.06(5) . 3_575 ?
Ge2 S6 Rb1 97.20(5) . 3_565 ?
Ge2 S6 Na1 113.98(9) . . ?
Ge2 S6 Na2 121.89(9) . . ?
Na1 S6 Rb1 88.00(6) . 3_565 ?
Na1 S6 Na2 84.45(9) . . ?
Na2 S6 Rb1 139.81(9) . 3_565 ?
Hg2 S7 Rb1 75.97(4) . 3_565 ?
Hg2 S7 Na3 127.15(8) . 2_665 ?
Hg2 S7 Na2 98.65(8) . 2_675 ?
Ge2 S7 Hg2 109.08(5) . . ?
Ge2 S7 Rb1 88.47(5) . 3_565 ?
Ge2 S7 Na3 112.41(9) . 2_665 ?
Ge2 S7 Na2 127.13(9) . 2_675 ?
Na3 S7 Rb1 73.94(7) 2_665 3_565 ?
Na2 S7 Rb1 142.70(9) 2_675 3_565 ?
Na2 S7 Na3 81.20(11) 2_675 2_665 ?
Hg1 S5 Rb1 88.99(4) . . ?
Hg1 S5 Rb1 71.69(3) . 1_565 ?
Hg1 S5 Na3 127.08(10) . 4_565 ?
Ge2 S5 Hg1 112.00(6) . . ?
Ge2 S5 Rb1 126.86(6) . . ?
Ge2 S5 Rb1 90.42(4) . 1_565 ?
Ge2 S5 Na3 109.27(10) . 4_565 ?
Rb1 S5 Rb1 142.59(4) . 1_565 ?
Na3 S5 Rb1 91.81(7) 4_565 . ?
Na3 S5 Rb1 76.41(7) 4_565 1_565 ?
Hg2 S3 Na1 98.37(7) 2_664 . ?
Hg2 S3 Na3 112.75(10) 2_664 1_565 ?
Hg2 S3 Na2 95.52(9) 2_664 . ?
Ge1 S3 Hg2 118.11(6) . 2_664 ?
Ge1 S3 Na1 80.38(6) . . ?
Ge1 S3 Na3 98.38(10) . 1_565 ?
Ge1 S3 Na2 141.83(10) . . ?
Na3 S3 Na1 144.58(12) 1_565 . ?
Na3 S3 Na2 83.22(10) 1_565 . ?
Na2 S3 Na1 77.14(8) . . ?
Hg2 S8 Rb1 79.40(4) 1_565 3_575 ?
Hg2 S8 Rb1 80.45(4) 1_565 1_565 ?
Hg2 S8 Na1 124.18(7) 1_565 1_565 ?
Ge2 S8 Hg2 115.42(6) . 1_565 ?
Ge2 S8 Rb1 129.55(6) . 3_575 ?
Ge2 S8 Rb1 90.12(4) . 1_565 ?
Ge2 S8 Na1 115.78(7) . 1_565 ?
Rb1 S8 Rb1 140.22(4) 3_575 1_565 ?
Na1 S8 Rb1 84.85(6) 1_565 3_575 ?
Na1 S8 Rb1 78.72(6) 1_565 1_565 ?
Hg2 S4 Rb1 84.31(4) 4_554 4_554 ?
Hg2 S4 Na3 142.65(9) 4_554 . ?
Hg2 S4 Na2 91.05(7) 4_554 3_465 ?
Ge1 S4 Hg2 114.68(6) . 4_554 ?
Ge1 S4 Rb1 105.91(6) . 4_554 ?
Ge1 S4 Na3 102.23(9) . . ?
Ge1 S4 Na2 107.85(8) . 3_465 ?
Na3 S4 Rb1 80.21(10) . 4_554 ?
Na3 S4 Na2 82.63(10) . 3_465 ?
Na2 S4 Rb1 144.61(7) 3_465 4_554 ?
Hg1 S1 Rb1 68.18(4) 1_545 . ?
Hg1 S1 Na1 135.30(9) 1_545 . ?
Hg1 S1 Na2 104.41(8) 1_545 1_545 ?
Ge1 S1 Hg1 119.57(6) . 1_545 ?
Ge1 S1 Rb1 94.00(5) . . ?
Ge1 S1 Na1 89.25(8) . . ?
Ge1 S1 Na2 121.13(9) . 1_545 ?
Na1 S1 Rb1 77.06(8) . . ?
Na1 S1 Na2 84.66(10) . 1_545 ?
Na2 S1 Rb1 140.16(8) 1_545 . ?
Hg1 S2 Rb1 75.23(4) . . ?
Hg1 S2 Na1 118.61(8) . 3_465 ?
Hg1 S2 Na2 83.65(8) . 3_475 ?
Ge1 S2 Hg1 117.50(6) . . ?
Ge1 S2 Rb1 88.43(6) . . ?
Ge1 S2 Na1 114.57(8) . 3_465 ?
Ge1 S2 Na2 133.29(11) . 3_475 ?
Na1 S2 Rb1 76.01(7) 3_465 . ?
Na1 S2 Na2 83.54(9) 3_465 3_475 ?
Na2 S2 Rb1 138.27(9) 3_475 . ?
Ge1 Na1 Rb1 71.92(4) . . ?
Ge1 Na1 Rb1 175.94(9) . 3_565 ?
Ge1 Na1 Na2 76.23(7) . 1_545 ?
Ge1 Na1 Na2 84.13(8) . . ?
Rb1 Na1 Rb1 105.54(7) . 3_565 ?
S6 Na1 Ge1 124.29(9) . . ?
S6 Na1 Rb1 103.73(9) . . ?
S6 Na1 Rb1 52.79(5) . 3_565 ?
S6 Na1 S3 98.39(9) . . ?
S6 Na1 S8 92.43(9) . 1_545 ?
S6 Na1 S1 159.74(11) . . ?
S6 Na1 S2 97.92(8) . 3_565 ?
S6 Na1 Na2 50.10(7) . . ?
S6 Na1 Na2 148.60(10) . 1_545 ?
S3 Na1 Ge1 38.49(4) . . ?
S3 Na1 Rb1 105.48(7) . . ?
S3 Na1 Rb1 141.89(8) . 3_565 ?
S3 Na1 Na2 84.59(9) . 1_545 ?
S3 Na1 Na2 49.54(7) . . ?
S8 Na1 Ge1 125.13(9) 1_545 . ?
S8 Na1 Rb1 54.26(5) 1_545 3_565 ?
S8 Na1 Rb1 59.60(6) 1_545 . ?
S8 Na1 S3 163.54(10) 1_545 . ?
S8 Na1 Na2 142.53(10) 1_545 . ?
S8 Na1 Na2 92.65(8) 1_545 1_545 ?
S1 Na1 Ge1 39.33(4) . . ?
S1 Na1 Rb1 62.89(6) . . ?
S1 Na1 Rb1 142.60(9) . 3_565 ?
S1 Na1 S3 72.72(7) . . ?
S1 Na1 S8 93.00(9) . 1_545 ?
S1 Na1 S2 101.59(10) . 3_565 ?
S1 Na1 Na2 121.93(11) . . ?
S1 Na1 Na2 50.46(8) . 1_545 ?
S2 Na1 Ge1 118.79(10) 3_565 . ?
S2 Na1 Rb1 142.87(9) 3_565 . ?
S2 Na1 Rb1 65.17(6) 3_565 3_565 ?
S2 Na1 S3 100.69(11) 3_565 . ?
S2 Na1 S8 90.00(8) 3_565 1_545 ?
S2 Na1 Na2 51.13(7) 3_565 1_545 ?
S2 Na1 Na2 95.16(9) 3_565 . ?
Na2 Na1 Rb1 121.87(8) . . ?
Na2 Na1 Rb1 107.65(7) 1_545 3_565 ?
Na2 Na1 Rb1 105.54(7) 1_545 . ?
Na2 Na1 Rb1 94.78(7) . 3_565 ?
Na2 Na1 Na2 119.17(12) . 1_545 ?
Rb1 Na3 Rb1 101.62(8) 4_554 4_544 ?
S7 Na3 Rb1 62.10(8) 2_664 4_554 ?
S7 Na3 Rb1 99.99(11) 2_664 4_544 ?
S7 Na3 Na2 49.10(7) 2_664 1_545 ?
S7 Na3 Na2 147.73(12) 2_664 3_465 ?
S5 Na3 Rb1 48.56(6) 4_544 4_544 ?
S5 Na3 Rb1 60.43(7) 4_544 4_554 ?
S5 Na3 S7 100.11(14) 4_544 2_664 ?
S5 Na3 Na2 144.29(14) 4_544 1_545 ?
S5 Na3 Na2 98.28(11) 4_544 3_465 ?
S3 Na3 Rb1 145.06(14) 1_545 4_554 ?
S3 Na3 Rb1 71.26(7) 1_545 4_544 ?
S3 Na3 S7 84.97(10) 1_545 2_664 ?
S3 Na3 S5 119.69(12) 1_545 4_544 ?
S3 Na3 Na2 50.77(8) 1_545 1_545 ?
S3 Na3 Na2 108.35(13) 1_545 3_465 ?
S4 Na3 Rb1 57.96(7) . 4_554 ?
S4 Na3 Rb1 140.32(11) . 4_544 ?
S4 Na3 S7 98.42(11) . 2_664 ?
S4 Na3 S5 93.71(10) . 4_544 ?
S4 Na3 S3 145.45(16) . 1_545 ?
S4 Na3 Na2 53.97(9) . 3_465 ?
S4 Na3 Na2 106.95(11) . 1_545 ?
Na2 Na3 Rb1 111.71(9) 1_545 4_544 ?
Na2 Na3 Rb1 106.44(10) 1_545 4_554 ?
Na2 Na3 Rb1 112.05(9) 3_465 4_544 ?
Na2 Na3 Rb1 105.97(9) 3_465 4_554 ?
Na2 Na3 Na2 117.44(13) 1_545 3_465 ?
Hg1 Na2 Na1 82.44(8) 3_575 . ?
Hg1 Na2 Na1 73.47(7) 3_575 1_565 ?
Hg1 Na2 Na3 68.57(8) 3_575 3_565 ?
Hg1 Na2 Na3 173.03(12) 3_575 1_565 ?
S6 Na2 Hg1 45.30(5) . 3_575 ?
S6 Na2 S3 97.54(11) . . ?
S6 Na2 S4 98.23(10) . 3_565 ?
S6 Na2 S1 87.84(11) . 1_565 ?
S6 Na2 S2 78.78(9) . 3_575 ?
S6 Na2 Na1 45.45(7) . . ?
S6 Na2 Na1 80.77(9) . 1_565 ?
S6 Na2 Na3 108.92(11) . 3_565 ?
S6 Na2 Na3 129.10(12) . 1_565 ?
S7 Na2 Hg1 135.85(12) 2_674 3_575 ?
S7 Na2 S6 178.72(15) 2_674 . ?
S7 Na2 S3 81.77(9) 2_674 . ?
S7 Na2 S4 82.66(10) 2_674 3_565 ?
S7 Na2 S1 91.10(10) 2_674 1_565 ?
S7 Na2 S2 101.94(11) 2_674 3_575 ?
S7 Na2 Na1 134.10(12) 2_674 . ?
S7 Na2 Na1 98.98(10) 2_674 1_565 ?
S7 Na2 Na3 72.36(9) 2_674 3_565 ?
S7 Na2 Na3 49.70(9) 2_674 1_565 ?
S3 Na2 Hg1 133.74(11) . 3_575 ?
S3 Na2 S4 75.91(8) . 3_565 ?
S3 Na2 S1 91.62(11) . 1_565 ?
S3 Na2 S2 175.84(13) . 3_575 ?
S3 Na2 Na1 53.33(7) . . ?
S3 Na2 Na1 136.39(12) . 1_565 ?
S3 Na2 Na3 115.39(12) . 3_565 ?
S3 Na2 Na3 46.02(7) . 1_565 ?
S4 Na2 Hg1 82.94(8) 3_565 3_575 ?
S4 Na2 Na1 147.69(11) 3_565 1_565 ?
S4 Na2 Na1 78.05(8) 3_565 . ?
S4 Na2 Na3 43.40(7) 3_565 3_565 ?
S4 Na2 Na3 102.91(10) 3_565 1_565 ?
S1 Na2 Hg1 109.46(10) 1_565 3_575 ?
S1 Na2 S4 166.70(12) 1_565 3_565 ?
S1 Na2 S2 90.20(10) 1_565 3_575 ?
S1 Na2 Na1 44.88(6) 1_565 1_565 ?
S1 Na2 Na1 98.36(10) 1_565 . ?
S1 Na2 Na3 144.89(11) 1_565 3_565 ?
S1 Na2 Na3 64.41(8) 1_565 1_565 ?
S2 Na2 Hg1 42.11(5) 3_575 3_575 ?
S2 Na2 S4 102.55(11) 3_575 3_565 ?
S2 Na2 Na1 122.68(11) 3_575 . ?
S2 Na2 Na1 45.33(7) 3_575 1_565 ?
S2 Na2 Na3 138.03(12) 3_575 1_565 ?
S2 Na2 Na3 64.48(9) 3_575 3_565 ?
Na1 Na2 Na1 119.17(12) . 1_565 ?
Na1 Na2 Na3 94.97(9) . 1_565 ?
Na1 Na2 Na3 115.52(10) . 3_565 ?
Na1 Na2 Na3 106.04(9) 1_565 3_565 ?
Na3 Na2 Na1 102.45(10) 1_565 1_565 ?
Na3 Na2 Na3 118.28(13) 1_565 3_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.028
_oxdiff_exptl_absorpt_empirical_full_min 0.712
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.801(4)
2 0.199(4)

