# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Ba4HgAs2S10
_database_code_depnum_ccdc_archive 'CCDC 2014068'
loop_
_audit_author_name
_audit_author_address
'Wen-Hao Xing'
;Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_audit_creation_date             2020-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'As2 Ba4 Hg S10'
_chemical_formula_sum            'As2 Ba4 Hg S10'
_chemical_formula_weight         1220.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         BaHgAsS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.7787(6)
_cell_length_b                   6.4712(2)
_cell_length_c                   25.0606(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.101(2)
_cell_angle_gamma                90
_cell_volume                     3694.07(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14936
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.3440
_cell_measurement_theta_min      3.2990
_shelx_estimated_absorpt_T_max   0.415
_shelx_estimated_absorpt_T_min   0.184
_exptl_absorpt_coefficient_mu    21.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21153
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.252
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00   3.00   0.50    8.00    --   -8.52 -45.00 -32.00  104
  2  ω    -26.00  24.00   0.50    8.00    --   -8.52 -99.00 -90.00  100
  3  ω    -25.00  18.00   0.50    8.00    --   -8.52 -99.00  60.00   86
  4  ω    -62.00  21.00   0.50    8.00    --    9.62 -45.00 -32.00  166
  5  ω    -20.00  62.00   0.50    8.00    --   -8.52  45.00 117.00  164
  6  ω    -64.00  19.00   0.50    8.00    --    9.62 -19.00-150.00  166
  7  ω    -77.00 -52.00   0.50    8.00    --   -8.52 -45.00 -32.00   50
;
_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      0.0200988000
_diffrn_orient_matrix_UB_12      0.0705162000
_diffrn_orient_matrix_UB_13      0.0116792000
_diffrn_orient_matrix_UB_21      0.0161819000
_diffrn_orient_matrix_UB_22      -0.0838071000
_diffrn_orient_matrix_UB_23      0.0107912000
_diffrn_orient_matrix_UB_31      0.0174322000
_diffrn_orient_matrix_UB_32      -0.0035587000
_diffrn_orient_matrix_UB_33      -0.0234206000
_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'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3609
_reflns_number_total             3775
_reflns_odcompleteness_completeness 82.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.000337(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0181
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+9.2450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0439
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.5000 0.63849(3) 0.7500 0.02033(6) Uani 1 2 d S T P . .
Hg2 Hg 0.5000 1.0000 1.0000 0.02082(7) Uani 1 2 d S T P . .
Ba1 Ba 0.68946(2) 0.60340(4) 0.70683(2) 0.01969(7) Uani 1 1 d . . . . .
Ba2 Ba 0.56505(2) 1.10794(3) 0.64831(2) 0.01416(6) Uani 1 1 d . . . . .
Ba3 Ba 0.56452(2) 0.52898(3) 0.89960(2) 0.01489(6) Uani 1 1 d . . . . .
Ba4 Ba 0.69072(2) 1.00141(3) 0.95371(2) 0.01642(7) Uani 1 1 d . . . . .
As1 As 0.64408(2) 1.08286(6) 0.79858(2) 0.01109(8) Uani 1 1 d . . . . .
As2 As 0.64423(2) 0.52691(5) 0.54873(2) 0.01047(8) Uani 1 1 d . . . . .
S1 S 0.55278(4) 0.62475(13) 0.67082(3) 0.01428(18) Uani 1 1 d . . . . .
S2 S 0.65655(4) 0.77064(14) 0.82631(3) 0.0195(2) Uani 1 1 d . . . . .
S3 S 0.55660(4) 1.18888(19) 0.78361(4) 0.0285(2) Uani 1 1 d . . . . .
S4 S 0.69083(4) 1.29058(15) 0.85035(4) 0.0201(2) Uani 1 1 d . . . . .
S5 S 0.68850(4) 1.09575(14) 0.72143(3) 0.01445(19) Uani 1 1 d . . . . .
S6 S 0.55376(4) 1.02646(14) 0.92153(3) 0.01454(18) Uani 1 1 d . . . . .
S7 S 0.65725(4) 0.84167(14) 0.57405(4) 0.0201(2) Uani 1 1 d . . . . .
S8 S 0.55613(4) 0.42526(17) 0.53497(4) 0.0219(2) Uani 1 1 d . . . . .
S9 S 0.68942(4) 0.32130(14) 0.60273(3) 0.01645(18) Uani 1 1 d . . . . .
S10 S 0.68872(4) 0.49930(13) 0.47190(3) 0.01363(19) 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 Ba3 4.0863(2) 2_656 ?
Hg1 Ba3 4.0863(2) . ?
Hg1 S1 2.3237(8) 2_656 ?
Hg1 S1 2.3237(8) . ?
Hg2 Ba2 4.0592(2) 2_656 ?
Hg2 Ba2 4.0592(2) 6_576 ?
Hg2 S6 2.3246(8) 5_677 ?
Hg2 S6 2.3247(8) . ?
Ba1 Ba1 4.7682(3) 4_646 ?
Ba1 Ba1 4.7682(3) 4_656 ?
Ba1 Ba2 4.5219(3) 1_545 ?
Ba1 Ba2 4.5637(3) . ?
Ba1 As1 3.7967(4) 4_646 ?
Ba1 S1 3.2430(9) . ?
Ba1 S2 3.2720(9) . ?
Ba1 S4 3.3121(10) 4_646 ?
Ba1 S5 3.3083(9) 4_646 ?
Ba1 S5 3.3055(10) 1_545 ?
Ba1 S5 3.2071(10) . ?
Ba1 S9 3.1841(9) . ?
Ba2 Hg2 4.0593(2) 2_656 ?
Ba2 Ba1 4.5219(3) 1_565 ?
Ba2 Ba3 4.1909(3) 2_666 ?
Ba2 S1 3.4032(9) 1_565 ?
Ba2 S1 3.1897(9) . ?
Ba2 S3 3.2987(10) 2_656 ?
Ba2 S3 3.4367(10) . ?
Ba2 S5 3.3547(9) . ?
Ba2 S6 3.2631(9) 2_656 ?
Ba2 S7 3.2948(9) . ?
Ba2 S8 3.5104(10) 1_565 ?
Ba2 S9 3.3538(9) 1_565 ?
Ba3 Ba2 4.1908(3) 2_646 ?
Ba3 Ba4 4.4086(3) . ?
Ba3 S1 3.2590(9) 2_656 ?
Ba3 S2 3.1981(9) . ?
Ba3 S3 3.6503(12) 1_545 ?
Ba3 S4 3.4920(10) 1_545 ?
Ba3 S6 3.2751(9) . ?
Ba3 S6 3.3072(9) 1_545 ?
Ba3 S8 3.4112(9) 6_566 ?
Ba3 S8 3.2722(10) 2_656 ?
Ba3 S10 3.3620(9) 6_566 ?
Ba4 Ba3 4.6631(3) 1_565 ?
Ba4 Ba4 4.7963(4) 7_677 ?
Ba4 As2 3.7640(4) 4_656 ?
Ba4 S2 3.6085(10) . ?
Ba4 S4 3.1955(10) . ?
Ba4 S6 3.2252(9) . ?
Ba4 S7 3.2735(9) 6_576 ?
Ba4 S9 3.2904(9) 4_656 ?
Ba4 S10 3.2724(9) 6_566 ?
Ba4 S10 3.2633(9) 6_576 ?
Ba4 S10 3.3164(9) 4_656 ?
As1 Ba1 3.7966(4) 4_656 ?
As1 S2 2.1553(10) . ?
As1 S3 2.1402(10) . ?
As1 S4 2.1492(10) . ?
As1 S5 2.1852(9) . ?
As2 Ba4 3.7639(4) 4_646 ?
As2 S7 2.1538(10) . ?
As2 S8 2.1393(10) . ?
As2 S9 2.1579(9) . ?
As2 S10 2.1847(9) . ?
S1 Ba2 3.4032(9) 1_545 ?
S1 Ba3 3.2589(9) 2_656 ?
S3 Ba2 3.2986(10) 2_656 ?
S3 Ba3 3.6502(12) 1_565 ?
S4 Ba1 3.3121(10) 4_656 ?
S4 Ba3 3.4920(10) 1_565 ?
S5 Ba1 3.3055(9) 1_565 ?
S5 Ba1 3.3081(9) 4_656 ?
S6 Ba2 3.2631(9) 2_656 ?
S6 Ba3 3.3072(9) 1_565 ?
S7 Ba4 3.2734(9) 6_575 ?
S8 Ba2 3.5104(10) 1_545 ?
S8 Ba3 3.2723(9) 2_656 ?
S8 Ba3 3.4111(9) 6_565 ?
S9 Ba2 3.3538(9) 1_545 ?
S9 Ba4 3.2904(9) 4_646 ?
S10 Ba3 3.3620(9) 6_565 ?
S10 Ba4 3.2724(9) 6_565 ?
S10 Ba4 3.3164(9) 4_646 ?
S10 Ba4 3.2633(9) 6_575 ?

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
Ba3 Hg1 Ba3 160.026(9) 2_656 . ?
S1 Hg1 Ba3 52.82(2) 2_656 . ?
S1 Hg1 Ba3 126.23(2) 2_656 2_656 ?
S1 Hg1 Ba3 52.82(2) . 2_656 ?
S1 Hg1 Ba3 126.23(2) . . ?
S1 Hg1 S1 175.61(4) 2_656 . ?
Ba2 Hg2 Ba2 180.0 2_656 6_576 ?
S6 Hg2 Ba2 53.47(2) 5_677 6_576 ?
S6 Hg2 Ba2 126.53(2) 5_677 2_656 ?
S6 Hg2 Ba2 53.47(2) . 2_656 ?
S6 Hg2 Ba2 126.53(2) . 6_576 ?
S6 Hg2 S6 180.0 5_677 . ?
Ba1 Ba1 Ba1 85.465(8) 4_646 4_656 ?
Ba2 Ba1 Ba1 171.748(9) . 4_646 ?
Ba2 Ba1 Ba1 91.588(5) 1_545 4_646 ?
Ba2 Ba1 Ba1 171.886(9) 1_545 4_656 ?
Ba2 Ba1 Ba1 91.072(4) . 4_656 ?
Ba2 Ba1 Ba2 90.835(6) 1_545 . ?
As1 Ba1 Ba1 57.524(8) 4_646 4_656 ?
As1 Ba1 Ba1 54.236(8) 4_646 4_646 ?
As1 Ba1 Ba2 126.082(8) 4_646 1_545 ?
As1 Ba1 Ba2 129.284(8) 4_646 . ?
S1 Ba1 Ba1 130.665(17) . 4_656 ?
S1 Ba1 Ba1 135.190(17) . 4_646 ?
S1 Ba1 Ba2 44.339(16) . . ?
S1 Ba1 Ba2 48.633(16) . 1_545 ?
S1 Ba1 As1 161.785(17) . 4_646 ?
S1 Ba1 S2 91.10(2) . . ?
S1 Ba1 S4 130.90(2) . 4_646 ?
S1 Ba1 S5 93.82(2) . 1_545 ?
S1 Ba1 S5 163.19(2) . 4_646 ?
S2 Ba1 Ba1 59.575(18) . 4_656 ?
S2 Ba1 Ba1 86.703(18) . 4_646 ?
S2 Ba1 Ba2 112.762(18) . 1_545 ?
S2 Ba1 Ba2 85.086(17) . . ?
S2 Ba1 As1 105.942(19) . 4_646 ?
S2 Ba1 S4 117.71(2) . 4_646 ?
S2 Ba1 S5 103.05(2) . 1_545 ?
S2 Ba1 S5 72.62(2) . 4_646 ?
S4 Ba1 Ba1 88.193(17) 4_646 4_646 ?
S4 Ba1 Ba1 58.140(17) 4_646 4_656 ?
S4 Ba1 Ba2 96.348(17) 4_646 . ?
S4 Ba1 Ba2 129.416(18) 4_646 1_545 ?
S4 Ba1 As1 34.342(17) 4_646 4_646 ?
S5 Ba1 Ba1 128.784(17) . 4_646 ?
S5 Ba1 Ba1 43.792(15) . 4_656 ?
S5 Ba1 Ba1 43.889(15) 1_545 4_646 ?
S5 Ba1 Ba1 42.137(17) 4_646 4_646 ?
S5 Ba1 Ba1 43.843(17) 4_646 4_656 ?
S5 Ba1 Ba1 128.910(16) 1_545 4_656 ?
S5 Ba1 Ba2 133.724(17) 4_646 1_545 ?
S5 Ba1 Ba2 47.281(16) . . ?
S5 Ba1 Ba2 137.934(17) 1_545 . ?
S5 Ba1 Ba2 47.699(15) 1_545 1_545 ?
S5 Ba1 Ba2 137.479(17) . 1_545 ?
S5 Ba1 Ba2 134.915(17) 4_646 . ?
S5 Ba1 As1 88.622(17) 1_545 4_646 ?
S5 Ba1 As1 92.626(17) . 4_646 ?
S5 Ba1 As1 34.977(15) 4_646 4_646 ?
S5 Ba1 S1 89.01(2) . . ?
S5 Ba1 S2 64.24(2) . . ?
S5 Ba1 S4 114.64(2) 1_545 4_646 ?
S5 Ba1 S4 72.05(2) . 4_646 ?
S5 Ba1 S4 63.19(2) 4_646 4_646 ?
S5 Ba1 S5 87.63(2) . 4_646 ?
S5 Ba1 S5 167.07(3) . 1_545 ?
S5 Ba1 S5 86.03(2) 1_545 4_646 ?
S9 Ba1 Ba1 139.476(19) . 4_656 ?
S9 Ba1 Ba1 88.971(16) . 4_646 ?
S9 Ba1 Ba2 98.487(17) . . ?
S9 Ba1 Ba2 47.814(17) . 1_545 ?
S9 Ba1 As1 87.105(18) . 4_646 ?
S9 Ba1 S1 78.32(2) . . ?
S9 Ba1 S2 159.99(3) . . ?
S9 Ba1 S4 81.62(2) . 4_646 ?
S9 Ba1 S5 131.53(2) . . ?
S9 Ba1 S5 61.37(2) . 1_545 ?
S9 Ba1 S5 115.83(2) . 4_646 ?
Hg2 Ba2 Ba1 130.282(6) 2_656 1_565 ?
Hg2 Ba2 Ba3 66.036(5) 2_656 2_666 ?
Ba3 Ba2 Ba1 94.163(6) 2_666 1_565 ?
S1 Ba2 Hg2 87.781(16) . 2_656 ?
S1 Ba2 Hg2 106.913(15) 1_565 2_656 ?
S1 Ba2 Ba1 133.850(17) . 1_565 ?
S1 Ba2 Ba1 45.657(16) 1_565 1_565 ?
S1 Ba2 Ba3 128.762(18) . 2_666 ?
S1 Ba2 Ba3 49.502(16) 1_565 2_666 ?
S1 Ba2 S1 157.94(3) . 1_565 ?
S1 Ba2 S3 71.45(2) 1_565 . ?
S1 Ba2 S3 88.27(3) . . ?
S1 Ba2 S3 89.44(3) . 2_656 ?
S1 Ba2 S5 87.36(2) . . ?
S1 Ba2 S6 82.16(2) . 2_656 ?
S1 Ba2 S7 69.11(2) . . ?
S1 Ba2 S8 135.36(2) . 1_565 ?
S1 Ba2 S8 63.55(2) 1_565 1_565 ?
S1 Ba2 S9 122.56(2) . 1_565 ?
S3 Ba2 Hg2 101.263(17) 2_656 2_656 ?
S3 Ba2 Hg2 155.310(18) . 2_656 ?
S3 Ba2 Ba1 66.93(2) . 1_565 ?
S3 Ba2 Ba1 104.251(19) 2_656 1_565 ?
S3 Ba2 Ba3 56.85(2) 2_656 2_666 ?
S3 Ba2 Ba3 98.214(18) . 2_666 ?
S3 Ba2 S1 71.87(3) 2_656 1_565 ?
S3 Ba2 S3 54.33(3) 2_656 . ?
S3 Ba2 S5 115.17(2) 2_656 . ?
S3 Ba2 S8 134.90(3) . 1_565 ?
S3 Ba2 S8 106.15(3) 2_656 1_565 ?
S3 Ba2 S9 145.25(3) 2_656 1_565 ?
S5 Ba2 Hg2 143.168(15) . 2_656 ?
S5 Ba2 Ba1 46.783(16) . 1_565 ?
S5 Ba2 Ba3 139.553(17) . 2_666 ?
S5 Ba2 S1 90.09(2) . 1_565 ?
S5 Ba2 S3 60.86(2) . . ?
S5 Ba2 S8 120.20(2) . 1_565 ?
S6 Ba2 Hg2 34.921(15) 2_656 2_656 ?
S6 Ba2 Ba1 143.826(17) 2_656 1_565 ?
S6 Ba2 Ba3 50.834(17) 2_656 2_666 ?
S6 Ba2 S1 100.34(2) 2_656 1_565 ?
S6 Ba2 S3 66.83(2) 2_656 2_656 ?
S6 Ba2 S3 120.39(2) 2_656 . ?
S6 Ba2 S5 169.35(2) 2_656 . ?
S6 Ba2 S7 98.13(2) 2_656 . ?
S6 Ba2 S8 67.28(2) 2_656 1_565 ?
S6 Ba2 S9 125.74(2) 2_656 1_565 ?
S7 Ba2 Hg2 67.970(18) . 2_656 ?
S7 Ba2 Ba1 98.875(18) . 1_565 ?
S7 Ba2 Ba3 128.865(18) . 2_666 ?
S7 Ba2 S1 131.31(2) . 1_565 ?
S7 Ba2 S3 132.36(2) . . ?
S7 Ba2 S3 155.79(3) . 2_656 ?
S7 Ba2 S5 76.21(2) . . ?
S7 Ba2 S8 83.40(2) . 1_565 ?
S7 Ba2 S9 58.89(2) . 1_565 ?
S8 Ba2 Hg2 48.650(16) 1_565 2_656 ?
S8 Ba2 Ba1 83.283(16) 1_565 1_565 ?
S8 Ba2 Ba3 49.321(16) 1_565 2_666 ?
S9 Ba2 Hg2 93.799(15) 1_565 2_656 ?
S9 Ba2 Ba1 44.707(16) 1_565 1_565 ?
S9 Ba2 Ba3 103.280(16) 1_565 2_666 ?
S9 Ba2 S1 73.83(2) 1_565 1_565 ?
S9 Ba2 S3 108.79(2) 1_565 . ?
S9 Ba2 S5 59.20(2) 1_565 . ?
S9 Ba2 S8 62.06(2) 1_565 1_565 ?
Hg1 Ba3 Ba2 66.295(5) . 2_646 ?
Hg1 Ba3 Ba4 113.279(6) . . ?
Ba2 Ba3 Ba4 175.927(7) 2_646 . ?
S1 Ba3 Hg1 34.616(15) 2_656 . ?
S1 Ba3 Ba2 52.570(16) 2_656 2_646 ?
S1 Ba3 Ba4 124.628(17) 2_656 . ?
S1 Ba3 S3 69.15(2) 2_656 1_545 ?
S1 Ba3 S4 124.60(2) 2_656 1_545 ?
S1 Ba3 S6 102.47(2) 2_656 1_545 ?
S1 Ba3 S6 80.93(2) 2_656 . ?
S1 Ba3 S8 118.34(2) 2_656 6_566 ?
S1 Ba3 S8 67.78(2) 2_656 2_656 ?
S1 Ba3 S10 172.12(2) 2_656 6_566 ?
S2 Ba3 Hg1 67.874(18) . . ?
S2 Ba3 Ba2 127.984(19) . 2_646 ?
S2 Ba3 Ba4 53.829(18) . . ?
S2 Ba3 S1 97.68(2) . 2_656 ?
S2 Ba3 S3 82.47(2) . 1_545 ?
S2 Ba3 S4 58.11(2) . 1_545 ?
S2 Ba3 S6 128.69(2) . 1_545 ?
S2 Ba3 S6 70.43(2) . . ?
S2 Ba3 S8 160.06(3) . 2_656 ?
S2 Ba3 S8 124.52(3) . 6_566 ?
S2 Ba3 S10 77.54(2) . 6_566 ?
S3 Ba3 Hg1 49.965(16) 1_545 . ?
S3 Ba3 Ba2 49.164(17) 1_545 2_646 ?
S3 Ba3 Ba4 133.975(18) 1_545 . ?
S4 Ba3 Hg1 92.726(16) 1_545 . ?
S4 Ba3 Ba2 101.058(16) 1_545 2_646 ?
S4 Ba3 Ba4 82.985(16) 1_545 . ?
S4 Ba3 S3 59.45(2) 1_545 1_545 ?
S6 Ba3 Hg1 87.511(16) . . ?
S6 Ba3 Hg1 107.238(16) 1_545 . ?
S6 Ba3 Ba2 129.363(17) . 2_646 ?
S6 Ba3 Ba2 49.905(16) 1_545 2_646 ?
S6 Ba3 Ba4 132.786(17) 1_545 . ?
S6 Ba3 Ba4 46.820(16) . . ?
S6 Ba3 S3 62.35(2) 1_545 1_545 ?
S6 Ba3 S3 136.28(2) . 1_545 ?
S6 Ba3 S4 123.75(2) . 1_545 ?
S6 Ba3 S4 71.68(2) 1_545 1_545 ?
S6 Ba3 S6 158.91(3) . 1_545 ?
S6 Ba3 S8 85.17(2) 1_545 6_566 ?
S6 Ba3 S8 75.13(2) . 6_566 ?
S6 Ba3 S10 91.50(2) . 6_566 ?
S6 Ba3 S10 85.38(2) 1_545 6_566 ?
S8 Ba3 Hg1 151.248(17) 6_566 . ?
S8 Ba3 Hg1 101.203(17) 2_656 . ?
S8 Ba3 Ba2 54.445(19) 2_656 2_646 ?
S8 Ba3 Ba2 107.496(19) 6_566 2_646 ?
S8 Ba3 Ba4 70.825(19) 6_566 . ?
S8 Ba3 Ba4 122.40(2) 2_656 . ?
S8 Ba3 S3 103.59(2) 2_656 1_545 ?
S8 Ba3 S3 147.31(3) 6_566 1_545 ?
S8 Ba3 S4 141.24(3) 2_656 1_545 ?
S8 Ba3 S4 115.95(2) 6_566 1_545 ?
S8 Ba3 S6 93.11(3) 2_656 . ?
S8 Ba3 S6 69.66(2) 2_656 1_545 ?
S8 Ba3 S8 58.05(3) 2_656 6_566 ?
S8 Ba3 S10 115.18(2) 2_656 6_566 ?
S10 Ba3 Hg1 143.598(15) 6_566 . ?
S10 Ba3 Ba2 135.280(16) 6_566 2_646 ?
S10 Ba3 Ba4 47.492(15) 6_566 . ?
S10 Ba3 S3 115.90(2) 6_566 1_545 ?
S10 Ba3 S4 58.22(2) 6_566 1_545 ?
S10 Ba3 S8 61.14(2) 6_566 6_566 ?
Ba3 Ba4 Ba3 90.970(6) . 1_565 ?
Ba3 Ba4 Ba4 89.763(7) 1_565 7_677 ?
Ba3 Ba4 Ba4 168.592(9) . 7_677 ?
As2 Ba4 Ba3 125.344(8) 4_656 1_565 ?
As2 Ba4 Ba3 132.549(8) 4_656 . ?
As2 Ba4 Ba4 54.329(7) 4_656 7_677 ?
S2 Ba4 Ba3 85.054(16) . 1_565 ?
S2 Ba4 Ba3 45.680(15) . . ?
S2 Ba4 Ba4 145.688(17) . 7_677 ?
S2 Ba4 As2 102.572(17) . 4_656 ?
S4 Ba4 Ba3 48.463(18) . 1_565 ?
S4 Ba4 Ba3 99.102(18) . . ?
S4 Ba4 Ba4 89.888(18) . 7_677 ?
S4 Ba4 As2 87.647(19) . 4_656 ?
S4 Ba4 S2 61.68(2) . . ?
S4 Ba4 S6 76.70(2) . . ?
S4 Ba4 S7 124.45(2) . 6_576 ?
S4 Ba4 S9 81.79(2) . 4_656 ?
S4 Ba4 S10 133.85(2) . 6_566 ?
S4 Ba4 S10 62.19(2) . 6_576 ?
S4 Ba4 S10 117.14(2) . 4_656 ?
S6 Ba4 Ba3 47.774(17) . . ?
S6 Ba4 Ba3 45.162(17) . 1_565 ?
S6 Ba4 Ba4 129.113(18) . 7_677 ?
S6 Ba4 As2 163.659(17) . 4_656 ?
S6 Ba4 S2 65.95(2) . . ?
S6 Ba4 S7 89.31(2) . 6_576 ?
S6 Ba4 S9 135.51(2) . 4_656 ?
S6 Ba4 S10 88.36(2) . 6_576 ?
S6 Ba4 S10 160.13(2) . 4_656 ?
S6 Ba4 S10 94.07(2) . 6_566 ?
S7 Ba4 Ba3 84.051(17) 6_576 1_565 ?
S7 Ba4 Ba3 110.223(19) 6_576 . ?
S7 Ba4 Ba4 58.544(19) 6_576 7_677 ?
S7 Ba4 As2 103.63(2) 6_576 4_656 ?
S7 Ba4 S2 153.29(3) 6_576 . ?
S7 Ba4 S9 134.48(2) 6_576 4_656 ?
S7 Ba4 S10 71.18(2) 6_576 4_656 ?
S9 Ba4 Ba3 99.394(17) 4_656 . ?
S9 Ba4 Ba3 130.231(17) 4_656 1_565 ?
S9 Ba4 Ba4 88.776(17) 4_656 7_677 ?
S9 Ba4 As2 34.811(16) 4_656 4_656 ?
S9 Ba4 S2 69.57(2) 4_656 . ?
S9 Ba4 S10 63.47(2) 4_656 4_656 ?
S10 Ba4 Ba3 136.081(17) 6_576 . ?
S10 Ba4 Ba3 132.527(16) 4_656 1_565 ?
S10 Ba4 Ba3 46.133(16) 6_576 1_565 ?
S10 Ba4 Ba3 139.175(17) 6_566 1_565 ?
S10 Ba4 Ba3 49.232(16) 6_566 . ?
S10 Ba4 Ba3 135.144(16) 4_656 . ?
S10 Ba4 Ba4 43.636(16) 6_576 7_677 ?
S10 Ba4 Ba4 42.769(15) 4_656 7_677 ?
S10 Ba4 Ba4 127.210(17) 6_566 7_677 ?
S10 Ba4 As2 88.456(17) 6_576 4_656 ?
S10 Ba4 As2 35.230(15) 4_656 4_656 ?
S10 Ba4 As2 93.429(17) 6_566 4_656 ?
S10 Ba4 S2 122.03(2) 6_576 . ?
S10 Ba4 S2 132.28(2) 4_656 . ?
S10 Ba4 S2 73.17(2) 6_566 . ?
S10 Ba4 S7 63.95(2) 6_576 6_576 ?
S10 Ba4 S7 100.11(2) 6_566 6_576 ?
S10 Ba4 S9 115.00(2) 6_576 4_656 ?
S10 Ba4 S9 73.79(2) 6_566 4_656 ?
S10 Ba4 S10 85.95(2) 6_566 4_656 ?
S10 Ba4 S10 86.41(2) 6_576 4_656 ?
S10 Ba4 S10 163.88(3) 6_576 6_566 ?
S2 As1 Ba1 85.03(3) . 4_656 ?
S2 As1 S5 105.08(4) . . ?
S3 As1 Ba1 155.81(3) . 4_656 ?
S3 As1 S2 118.63(5) . . ?
S3 As1 S4 111.44(5) . . ?
S3 As1 S5 105.38(4) . . ?
S4 As1 Ba1 60.39(3) . 4_656 ?
S4 As1 S2 109.07(4) . . ?
S4 As1 S5 106.29(4) . . ?
S5 As1 Ba1 60.20(2) . 4_656 ?
S7 As2 Ba4 84.79(3) . 4_646 ?
S7 As2 S9 109.45(4) . . ?
S7 As2 S10 105.85(4) . . ?
S8 As2 Ba4 157.03(3) . 4_646 ?
S8 As2 S7 117.84(4) . . ?
S8 As2 S9 110.97(4) . . ?
S8 As2 S10 105.62(4) . . ?
S9 As2 Ba4 60.51(3) . 4_646 ?
S9 As2 S10 106.30(4) . . ?
S10 As2 Ba4 61.13(2) . 4_646 ?
Hg1 S1 Ba1 105.18(3) . . ?
Hg1 S1 Ba2 102.82(3) . 1_545 ?
Hg1 S1 Ba2 99.16(3) . . ?
Hg1 S1 Ba3 92.56(3) . 2_656 ?
Ba1 S1 Ba2 85.71(2) . 1_545 ?
Ba1 S1 Ba3 158.19(3) . 2_656 ?
Ba2 S1 Ba1 90.38(2) . . ?
Ba2 S1 Ba2 157.94(3) . 1_545 ?
Ba2 S1 Ba3 99.36(2) . 2_656 ?
Ba3 S1 Ba2 77.927(19) 2_656 1_545 ?
Ba1 S2 Ba4 153.79(3) . . ?
Ba3 S2 Ba1 121.02(3) . . ?
Ba3 S2 Ba4 80.49(2) . . ?
As1 S2 Ba1 92.59(3) . . ?
As1 S2 Ba3 123.88(4) . . ?
As1 S2 Ba4 85.72(3) . . ?
Ba2 S3 Ba2 122.33(3) 2_656 . ?
Ba2 S3 Ba3 73.99(2) 2_656 1_565 ?
Ba2 S3 Ba3 151.02(4) . 1_565 ?
As1 S3 Ba2 129.88(4) . 2_656 ?
As1 S3 Ba2 94.03(3) . . ?
As1 S3 Ba3 90.51(4) . 1_565 ?
Ba1 S4 Ba3 173.70(3) 4_656 1_565 ?
Ba4 S4 Ba1 97.96(3) . 4_656 ?
Ba4 S4 Ba3 88.30(2) . 1_565 ?
As1 S4 Ba1 85.27(3) . 4_656 ?
As1 S4 Ba3 94.70(3) . 1_565 ?
As1 S4 Ba4 97.01(3) . . ?
Ba1 S5 Ba1 92.27(2) 1_565 4_656 ?
Ba1 S5 Ba1 167.07(3) . 1_565 ?
Ba1 S5 Ba1 94.07(2) . 4_656 ?
Ba1 S5 Ba2 177.79(3) 4_656 . ?
Ba1 S5 Ba2 85.52(2) 1_565 . ?
Ba1 S5 Ba2 88.10(2) . . ?
As1 S5 Ba1 93.80(3) . . ?
As1 S5 Ba1 97.99(3) . 1_565 ?
As1 S5 Ba1 84.82(3) . 4_656 ?
As1 S5 Ba2 95.46(3) . . ?
Hg2 S6 Ba2 91.61(3) . 2_656 ?
Hg2 S6 Ba3 104.62(3) . 1_565 ?
Hg2 S6 Ba3 96.27(3) . . ?
Hg2 S6 Ba4 107.19(3) . . ?
Ba2 S6 Ba3 97.53(2) 2_656 . ?
Ba2 S6 Ba3 79.26(2) 2_656 1_565 ?
Ba3 S6 Ba3 158.91(3) . 1_565 ?
Ba4 S6 Ba2 160.60(3) . 2_656 ?
Ba4 S6 Ba3 91.09(2) . 1_565 ?
Ba4 S6 Ba3 85.41(2) . . ?
Ba4 S7 Ba2 120.52(3) 6_575 . ?
As2 S7 Ba2 124.99(4) . . ?
As2 S7 Ba4 93.10(3) . 6_575 ?
Ba3 S8 Ba2 76.23(2) 2_656 1_545 ?
Ba3 S8 Ba2 148.45(3) 6_565 1_545 ?
Ba3 S8 Ba3 121.95(3) 2_656 6_565 ?
As2 S8 Ba2 89.80(3) . 1_545 ?
As2 S8 Ba3 94.55(3) . 6_565 ?
As2 S8 Ba3 130.14(4) . 2_656 ?
Ba1 S9 Ba2 87.48(2) . 1_545 ?
Ba1 S9 Ba4 98.63(3) . 4_646 ?
Ba4 S9 Ba2 173.85(3) 4_646 1_545 ?
As2 S9 Ba1 99.19(3) . . ?
As2 S9 Ba2 93.73(3) . 1_545 ?
As2 S9 Ba4 84.68(3) . 4_646 ?
Ba4 S10 Ba3 89.46(2) 6_575 6_565 ?
Ba4 S10 Ba3 83.28(2) 6_565 6_565 ?
Ba4 S10 Ba3 176.74(3) 4_646 6_565 ?
Ba4 S10 Ba4 94.05(2) 6_565 4_646 ?
Ba4 S10 Ba4 163.88(3) 6_575 6_565 ?
Ba4 S10 Ba4 93.59(2) 6_575 4_646 ?
As2 S10 Ba3 95.06(3) . 6_565 ?
As2 S10 Ba4 83.64(3) . 4_646 ?
As2 S10 Ba4 102.14(3) . 6_565 ?
As2 S10 Ba4 92.79(3) . 6_575 ?

_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 2.268
_oxdiff_exptl_absorpt_empirical_full_min 0.559
