# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_babscl
_database_code_depnum_ccdc_archive 'CCDC 2068835'
loop_
_audit_author_name
_audit_author_address
'Jiazheng ZHOU'
;Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(Ba20 B8 S32 Cl8 )'
_chemical_formula_sum            'Ba5 B2 S8 Cl2'
_chemical_formula_weight         1035.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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                   23.318(11)
_cell_length_b                   8.609(4)
_cell_length_c                   8.942(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.033(6)
_cell_angle_gamma                90
_cell_volume                     1790.6(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1960
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.035
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0930 before and 0.0435 after correction. The Ratio of minimum to maximum transmission is 0.7032. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.842
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5453
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.523
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1794
_reflns_number_total             2046
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         1.030
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         2046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.027
_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)+(0.0242P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0609
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed U12: Ba1(0)
 Fixed U23: Ba1(0)
 Fixed X: Ba1(0.5)
 Fixed Z: Ba1(0.75)
;
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     ?
_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
Ba3 Ba 0.29893(2) 0.59642(4) 0.73421(4) 0.01442(10) Uani 1 1 d . . . . .
Ba1 Ba 0.500000 0.56405(5) 0.750000 0.01565(12) Uani 1 2 d S T P . .
Ba2 Ba 0.40189(2) 1.11164(4) 0.60198(3) 0.01590(10) Uani 1 1 d . . . . .
Cl1 Cl 0.40761(6) 0.81905(16) 0.77496(14) 0.0183(3) Uani 1 1 d . . . . .
S1 S 0.46307(6) 0.77279(18) 0.41838(15) 0.0189(3) Uani 1 1 d . . . . .
S2 S 0.22887(6) 0.35424(16) 0.52420(15) 0.0149(3) Uani 1 1 d . . . . .
S3 S 0.39496(6) 0.47851(16) 0.51762(15) 0.0160(3) Uani 1 1 d . . . . .
S4 S 0.32690(6) 0.76929(18) 0.38969(17) 0.0223(3) Uani 1 1 d . . . . .
B1 B 0.3950(3) 0.6787(7) 0.4433(6) 0.0123(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
Ba3 Ba3 4.769(2) 6_566 ?
Ba3 Ba1 4.689(2) . ?
Ba3 Ba2 4.6674(15) 6_576 ?
Ba3 Cl1 3.1778(18) . ?
Ba3 S2 3.1890(18) 6_566 ?
Ba3 S2 3.1953(17) 4_556 ?
Ba3 S2 3.1798(17) . ?
Ba3 S3 3.2258(17) . ?
Ba3 S3 3.3247(18) 6_566 ?
Ba3 S4 3.485(2) 6_566 ?
Ba3 S4 3.523(2) . ?
Ba3 S4 3.2734(19) 7_566 ?
Ba1 Ba1 4.605(2) 5_666 ?
Ba1 Ba1 4.605(2) 5_667 ?
Ba1 Cl1 3.0949(18) . ?
Ba1 Cl1 3.0949(18) 2_656 ?
Ba1 S1 3.5221(19) . ?
Ba1 S1 3.5221(19) 2_656 ?
Ba1 S1 3.406(2) 5_666 ?
Ba1 S1 3.406(2) 6_566 ?
Ba1 S3 3.5616(18) 6_566 ?
Ba1 S3 3.1849(17) . ?
Ba1 S3 3.5616(18) 5_666 ?
Ba1 S3 3.1849(18) 2_656 ?
Ba2 Cl1 2.9966(19) 6_575 ?
Ba2 Cl1 2.9540(18) . ?
Ba2 S1 3.319(2) 5_676 ?
Ba2 S1 3.6837(19) . ?
Ba2 S1 3.2345(19) 6_576 ?
Ba2 S2 3.189(2) 7_566 ?
Ba2 S3 3.249(2) 1_565 ?
Ba2 S4 3.3704(18) 6_576 ?
S1 B1 1.810(6) . ?
S2 S2 2.107(3) 7_556 ?
S3 B1 1.847(6) . ?
S4 B1 1.803(6) . ?

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
Ba1 Ba3 Ba3 90.976(8) . 6_566 ?
Ba2 Ba3 Ba3 63.95(3) 6_576 6_566 ?
Ba2 Ba3 Ba1 63.072(18) 6_576 . ?
Cl1 Ba3 Ba3 98.92(3) . 6_566 ?
Cl1 Ba3 Ba1 40.95(3) . . ?
Cl1 Ba3 Ba2 39.46(3) . 6_576 ?
Cl1 Ba3 S2 72.64(4) . 4_556 ?
Cl1 Ba3 S2 106.05(4) . 6_566 ?
Cl1 Ba3 S2 146.68(4) . . ?
Cl1 Ba3 S3 62.66(4) . 6_566 ?
Cl1 Ba3 S3 71.15(4) . . ?
Cl1 Ba3 S4 69.53(4) . . ?
Cl1 Ba3 S4 111.95(4) . 6_566 ?
Cl1 Ba3 S4 120.95(5) . 7_566 ?
S2 Ba3 Ba3 106.95(4) . 6_566 ?
S2 Ba3 Ba3 66.09(4) 4_556 6_566 ?
S2 Ba3 Ba3 41.44(3) 6_566 6_566 ?
S2 Ba3 Ba1 116.74(3) . . ?
S2 Ba3 Ba1 105.72(3) 4_556 . ?
S2 Ba3 Ba1 123.49(3) 6_566 . ?
S2 Ba3 Ba2 42.97(3) 4_556 6_576 ?
S2 Ba3 Ba2 67.85(4) 6_566 6_576 ?
S2 Ba3 Ba2 170.62(3) . 6_576 ?
S2 Ba3 S2 137.27(3) . 4_556 ?
S2 Ba3 S2 38.54(5) 6_566 4_556 ?
S2 Ba3 S2 107.23(5) . 6_566 ?
S2 Ba3 S3 77.80(5) . . ?
S2 Ba3 S3 161.28(4) 6_566 . ?
S2 Ba3 S3 77.13(4) 4_556 6_566 ?
S2 Ba3 S3 143.79(4) 4_556 . ?
S2 Ba3 S3 127.84(4) . 6_566 ?
S2 Ba3 S3 76.24(5) 6_566 6_566 ?
S2 Ba3 S4 73.57(5) . 6_566 ?
S2 Ba3 S4 113.52(5) 4_556 6_566 ?
S2 Ba3 S4 83.08(5) . . ?
S2 Ba3 S4 74.33(5) 6_566 7_566 ?
S2 Ba3 S4 142.34(4) 6_566 . ?
S2 Ba3 S4 76.34(4) 4_556 7_566 ?
S2 Ba3 S4 67.71(5) . 7_566 ?
S2 Ba3 S4 110.89(5) 4_556 . ?
S2 Ba3 S4 83.58(4) 6_566 6_566 ?
S3 Ba3 Ba3 42.47(3) 6_566 6_566 ?
S3 Ba3 Ba3 119.94(3) . 6_566 ?
S3 Ba3 Ba1 49.24(3) 6_566 . ?
S3 Ba3 Ba1 42.65(3) . . ?
S3 Ba3 Ba2 44.11(3) 6_566 6_576 ?
S3 Ba3 Ba2 104.37(4) . 6_576 ?
S3 Ba3 S3 86.44(5) . 6_566 ?
S3 Ba3 S4 126.32(4) 6_566 . ?
S3 Ba3 S4 55.18(4) . . ?
S3 Ba3 S4 80.61(4) . 6_566 ?
S3 Ba3 S4 54.80(3) 6_566 6_566 ?
S3 Ba3 S4 123.47(5) . 7_566 ?
S4 Ba3 Ba3 168.22(3) . 6_566 ?
S4 Ba3 Ba3 47.46(2) 6_566 6_566 ?
S4 Ba3 Ba3 112.40(3) 7_566 6_566 ?
S4 Ba3 Ba1 77.03(3) 6_566 . ?
S4 Ba3 Ba1 78.77(3) . . ?
S4 Ba3 Ba1 154.38(3) 7_566 . ?
S4 Ba3 Ba2 116.91(4) 7_566 6_576 ?
S4 Ba3 Ba2 97.64(4) 6_566 6_576 ?
S4 Ba3 Ba2 105.72(4) . 6_576 ?
S4 Ba3 S3 150.01(4) 7_566 6_566 ?
S4 Ba3 S4 133.59(4) 6_566 . ?
S4 Ba3 S4 126.32(3) 7_566 6_566 ?
S4 Ba3 S4 76.79(4) 7_566 . ?
Ba1 Ba1 Ba1 152.29(3) 5_666 5_667 ?
Cl1 Ba1 Ba1 106.70(3) 2_656 5_667 ?
Cl1 Ba1 Ba1 93.00(3) 2_656 5_666 ?
Cl1 Ba1 Ba1 93.00(3) . 5_667 ?
Cl1 Ba1 Ba1 106.70(3) . 5_666 ?
Cl1 Ba1 Cl1 89.64(7) . 2_656 ?
Cl1 Ba1 S1 111.91(4) 2_656 5_666 ?
Cl1 Ba1 S1 64.44(4) . . ?
Cl1 Ba1 S1 73.00(4) 2_656 . ?
Cl1 Ba1 S1 146.59(4) 2_656 6_566 ?
Cl1 Ba1 S1 146.59(4) . 5_666 ?
Cl1 Ba1 S1 73.00(4) . 2_656 ?
Cl1 Ba1 S1 64.44(4) 2_656 2_656 ?
Cl1 Ba1 S1 111.91(4) . 6_566 ?
Cl1 Ba1 S3 129.54(4) 2_656 6_566 ?
Cl1 Ba1 S3 72.77(4) . . ?
Cl1 Ba1 S3 60.62(4) . 6_566 ?
Cl1 Ba1 S3 128.63(4) . 2_656 ?
Cl1 Ba1 S3 129.54(4) . 5_666 ?
Cl1 Ba1 S3 128.63(4) 2_656 . ?
Cl1 Ba1 S3 60.62(4) 2_656 5_666 ?
Cl1 Ba1 S3 72.77(4) 2_656 2_656 ?
S1 Ba1 Ba1 104.04(4) 6_566 5_666 ?
S1 Ba1 Ba1 157.36(3) 2_656 5_666 ?
S1 Ba1 Ba1 47.27(4) 2_656 5_667 ?
S1 Ba1 Ba1 49.43(3) 6_566 5_667 ?
S1 Ba1 Ba1 47.27(4) . 5_666 ?
S1 Ba1 Ba1 157.36(3) . 5_667 ?
S1 Ba1 Ba1 104.04(4) 5_666 5_667 ?
S1 Ba1 Ba1 49.43(3) 5_666 5_666 ?
S1 Ba1 S1 138.78(4) 5_666 2_656 ?
S1 Ba1 S1 96.70(5) 6_566 2_656 ?
S1 Ba1 S1 96.70(5) 5_666 . ?
S1 Ba1 S1 138.78(4) 6_566 . ?
S1 Ba1 S1 118.64(6) 2_656 . ?
S1 Ba1 S1 63.26(6) 5_666 6_566 ?
S1 Ba1 S3 53.71(3) 6_566 6_566 ?
S1 Ba1 S3 68.02(4) 2_656 6_566 ?
S1 Ba1 S3 118.63(4) 2_656 5_666 ?
S1 Ba1 S3 118.63(4) . 6_566 ?
S1 Ba1 S3 114.62(4) 5_666 6_566 ?
S1 Ba1 S3 53.71(3) 5_666 5_666 ?
S1 Ba1 S3 68.02(4) . 5_666 ?
S1 Ba1 S3 114.62(4) 6_566 5_666 ?
S3 Ba1 Ba1 50.48(3) . 5_666 ?
S3 Ba1 Ba1 121.71(3) . 5_667 ?
S3 Ba1 Ba1 43.62(3) 6_566 5_667 ?
S3 Ba1 Ba1 132.43(3) 5_666 5_667 ?
S3 Ba1 Ba1 121.71(3) 2_656 5_666 ?
S3 Ba1 Ba1 50.48(3) 2_656 5_667 ?
S3 Ba1 Ba1 132.43(3) 6_566 5_666 ?
S3 Ba1 Ba1 43.62(3) 5_666 5_666 ?
S3 Ba1 S1 55.76(4) . . ?
S3 Ba1 S1 83.39(4) . 6_566 ?
S3 Ba1 S1 73.83(4) . 5_666 ?
S3 Ba1 S1 73.83(4) 2_656 6_566 ?
S3 Ba1 S1 142.99(4) 2_656 . ?
S3 Ba1 S1 55.77(4) 2_656 2_656 ?
S3 Ba1 S1 83.39(4) 2_656 5_666 ?
S3 Ba1 S1 142.99(4) . 2_656 ?
S3 Ba1 S3 94.10(5) . 5_666 ?
S3 Ba1 S3 83.16(5) . 6_566 ?
S3 Ba1 S3 94.10(5) 2_656 6_566 ?
S3 Ba1 S3 168.19(5) 6_566 5_666 ?
S3 Ba1 S3 153.26(5) . 2_656 ?
S3 Ba1 S3 83.16(5) 2_656 5_666 ?
Ba1 Ba2 Ba3 88.17(3) 1_565 6_575 ?
Cl1 Ba2 Ba3 42.37(3) 6_575 6_575 ?
Cl1 Ba2 Ba3 146.11(3) . 6_575 ?
Cl1 Ba2 Ba1 124.10(4) . 1_565 ?
Cl1 Ba2 Ba1 93.21(3) 6_575 1_565 ?
Cl1 Ba2 Cl1 132.63(3) . 6_575 ?
Cl1 Ba2 S1 138.17(4) 6_575 6_576 ?
Cl1 Ba2 S1 77.25(4) 6_575 5_676 ?
Cl1 Ba2 S1 63.48(5) . . ?
Cl1 Ba2 S1 71.19(4) 6_575 . ?
Cl1 Ba2 S1 106.04(4) . 5_676 ?
Cl1 Ba2 S1 78.66(5) . 6_576 ?
Cl1 Ba2 S2 75.13(4) 6_575 7_566 ?
Cl1 Ba2 S2 105.70(4) . 7_566 ?
Cl1 Ba2 S3 161.86(4) . 1_565 ?
Cl1 Ba2 S3 65.46(4) 6_575 1_565 ?
Cl1 Ba2 S4 82.32(5) . 6_576 ?
Cl1 Ba2 S4 138.19(4) 6_575 6_576 ?
S1 Ba2 Ba3 128.61(4) 6_576 6_575 ?
S1 Ba2 Ba3 107.97(4) . 6_575 ?
S1 Ba2 Ba3 104.06(4) 5_676 6_575 ?
S1 Ba2 Ba1 126.19(4) . 1_565 ?
S1 Ba2 Ba1 46.93(3) 6_576 1_565 ?
S1 Ba2 Ba1 46.89(3) 5_676 1_565 ?
S1 Ba2 S1 118.20(5) 6_576 . ?
S1 Ba2 S1 79.30(5) 5_676 . ?
S1 Ba2 S1 66.05(4) 6_576 5_676 ?
S1 Ba2 S3 85.17(4) 6_576 1_565 ?
S1 Ba2 S4 57.28(5) 6_576 6_576 ?
S1 Ba2 S4 119.72(4) 5_676 6_576 ?
S2 Ba2 Ba3 43.08(3) 7_566 6_575 ?
S2 Ba2 Ba1 117.48(3) 7_566 1_565 ?
S2 Ba2 S1 107.81(4) 7_566 . ?
S2 Ba2 S1 147.13(4) 7_566 5_676 ?
S2 Ba2 S1 129.27(4) 7_566 6_576 ?
S2 Ba2 S3 78.32(4) 7_566 1_565 ?
S2 Ba2 S4 73.00(5) 7_566 6_576 ?
S3 Ba2 Ba3 45.42(3) 1_565 6_575 ?
S3 Ba2 Ba1 43.03(3) 1_565 1_565 ?
S3 Ba2 S1 132.91(4) 1_565 . ?
S3 Ba2 S1 74.20(4) 1_565 5_676 ?
S3 Ba2 S4 82.04(4) 1_565 6_576 ?
S4 Ba2 Ba3 96.04(4) 6_576 6_575 ?
S4 Ba2 Ba1 78.45(3) 6_576 1_565 ?
S4 Ba2 S1 144.99(4) 6_576 . ?
Ba1 Cl1 Ba3 96.75(5) . . ?
Ba2 Cl1 Ba3 116.61(5) . . ?
Ba2 Cl1 Ba3 98.17(4) 6_576 . ?
Ba2 Cl1 Ba1 124.97(5) . . ?
Ba2 Cl1 Ba1 106.90(4) 6_576 . ?
Ba2 Cl1 Ba2 109.74(5) . 6_576 ?
Ba1 S1 Ba1 83.30(5) 5_666 . ?
Ba1 S1 Ba2 96.21(5) . . ?
Ba1 S1 Ba2 171.55(5) 5_666 . ?
Ba2 S1 Ba1 87.74(4) 5_676 5_666 ?
Ba2 S1 Ba1 89.14(4) 6_575 5_666 ?
Ba2 S1 Ba1 163.75(5) 6_575 . ?
Ba2 S1 Ba1 91.28(4) 5_676 . ?
Ba2 S1 Ba2 89.16(4) 6_575 . ?
Ba2 S1 Ba2 102.80(4) 6_575 5_676 ?
Ba2 S1 Ba2 100.70(5) 5_676 . ?
B1 S1 Ba1 80.37(19) . . ?
B1 S1 Ba1 85.7(2) . 5_666 ?
B1 S1 Ba2 85.9(2) . . ?
B1 S1 Ba2 169.9(2) . 5_676 ?
B1 S1 Ba2 84.75(19) . 6_575 ?
Ba3 S2 Ba3 100.16(5) . 4_546 ?
Ba3 S2 Ba3 96.98(5) . 6_565 ?
Ba3 S2 Ba3 141.46(5) 6_565 4_546 ?
Ba3 S2 Ba2 125.96(5) . 7_566 ?
Ba3 S2 Ba2 103.40(5) 6_565 7_566 ?
Ba2 S2 Ba3 93.95(4) 7_566 4_546 ?
S2 S2 Ba3 70.89(7) 7_556 6_565 ?
S2 S2 Ba3 116.84(9) 7_556 . ?
S2 S2 Ba3 70.56(7) 7_556 4_546 ?
S2 S2 Ba2 117.07(9) 7_556 7_566 ?
Ba3 S3 Ba3 93.44(5) . 6_565 ?
Ba3 S3 Ba1 85.76(5) 6_565 5_666 ?
Ba3 S3 Ba1 167.17(5) . 5_666 ?
Ba3 S3 Ba2 101.06(4) . 1_545 ?
Ba1 S3 Ba3 171.11(5) . 6_565 ?
Ba1 S3 Ba3 94.01(5) . . ?
Ba1 S3 Ba1 85.90(5) . 5_666 ?
Ba1 S3 Ba2 92.86(4) . 1_545 ?
Ba2 S3 Ba3 90.47(4) 1_545 6_565 ?
Ba2 S3 Ba1 91.76(4) 1_545 5_666 ?
B1 S3 Ba3 86.58(18) . . ?
B1 S3 Ba3 85.64(19) . 6_565 ?
B1 S3 Ba1 89.97(19) . . ?
B1 S3 Ba1 80.59(19) . 5_666 ?
B1 S3 Ba2 171.64(19) . 1_545 ?
Ba3 S4 Ba3 92.63(4) 7_566 6_565 ?
Ba3 S4 Ba3 85.77(4) 6_565 . ?
Ba3 S4 Ba3 103.21(4) 7_566 . ?
Ba3 S4 Ba2 97.76(5) 7_566 6_575 ?
Ba2 S4 Ba3 159.03(5) 6_575 . ?
Ba2 S4 Ba3 93.60(4) 6_575 6_565 ?
B1 S4 Ba3 81.5(2) . 6_565 ?
B1 S4 Ba3 78.38(19) . . ?
B1 S4 Ba3 173.8(2) . 7_566 ?
B1 S4 Ba2 80.79(19) . 6_575 ?
S1 B1 S3 119.0(3) . . ?
S4 B1 S1 122.5(4) . . ?
S4 B1 S3 118.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2068834'
loop_
_audit_author_name
_audit_author_address
'Jiazheng ZHOU'
;Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(Ba8 B4 S12 Cl4)'
_chemical_formula_sum            'Ba2 B S3 Cl'
_chemical_formula_weight         417.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   8.617(2)
_cell_length_b                   8.999(3)
_cell_length_c                   9.323(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     723.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1378
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.218
_cell_measurement_theta_min      3.937
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.939
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1174 before and 0.0473 after correction. The Ratio of minimum to maximum transmission is 0.6640. The λ/2 correction factor is Not present.'
_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    3.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4226
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         2.363
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                781
_reflns_number_total             876
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.074
_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)+(0.0203P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0491
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed U12: Ba1(0)
 Fixed U13: Ba2(0) Ba1(0) Cl1(0) S2(0) B1(0)
 Fixed U23: Ba2(0) Cl1(0) S2(0) B1(0)
 Fixed Y: Ba1(0.25)
 Fixed Z: Ba2(0.75) Ba1(0.5) Cl1(0.75) S2(0.75) B1(0.75)
;
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     ?
_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
Ba2 Ba 0.60463(4) 0.38173(4) 0.750000 0.01626(12) Uani 1 2 d S T P . .
Ba1 Ba 0.07146(5) 0.250000 0.500000 0.01885(12) Uani 1 2 d S T P . .
Cl1 Cl 0.31343(18) 0.20553(16) 0.750000 0.0231(3) Uani 1 2 d S T P . .
S1 S 0.29070(15) 0.57065(14) 0.91807(11) 0.0251(3) Uani 1 1 d . . . . .
S2 S -0.01158(17) 0.47834(17) 0.750000 0.0185(3) Uani 1 2 d S T P . .
B1 B 0.1925(8) 0.5366(7) 0.750000 0.0143(14) Uani 1 2 d S T P . .


_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
Ba2 Ba1 4.7980(11) 6_657 ?
Ba2 Ba1 4.7980(11) 1_655 ?
Ba2 Cl1 2.9684(17) . ?
Ba2 Cl1 2.9982(17) 3_656 ?
Ba2 S1 3.5587(15) . ?
Ba2 S1 3.2518(13) 5_667 ?
Ba2 S1 3.3326(14) 3_646 ?
Ba2 S1 3.3326(14) 8_655 ?
Ba2 S1 3.5586(15) 6_557 ?
Ba2 S1 3.2518(13) 2_664 ?
Ba2 S2 3.4196(18) 1_655 ?
Ba1 Ba1 4.6617(13) 6_556 ?
Ba1 Ba1 4.6617(13) 6_557 ?
Ba1 Cl1 3.1529(13) . ?
Ba1 Cl1 3.1529(13) 7_565 ?
Ba1 S1 3.5327(14) 7_565 ?
Ba1 S1 3.5956(16) 2_564 ?
Ba1 S1 3.5327(14) 6_557 ?
Ba1 S1 3.5956(16) 3_546 ?
Ba1 S2 3.1887(12) 7_565 ?
Ba1 S2 3.1887(12) . ?
Ba1 S2 3.4170(13) 3_546 ?
Ba1 S2 3.4170(13) 5_566 ?
S1 B1 1.807(4) . ?
S2 B1 1.835(7) . ?

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
Ba1 Ba2 Ba1 58.129(19) 6_657 1_655 ?
Cl1 Ba2 Ba1 92.45(3) 3_656 6_657 ?
Cl1 Ba2 Ba1 125.22(3) . 6_657 ?
Cl1 Ba2 Ba1 92.45(3) 3_656 1_655 ?
Cl1 Ba2 Ba1 125.22(3) . 1_655 ?
Cl1 Ba2 Cl1 135.91(4) . 3_656 ?
Cl1 Ba2 S1 77.29(4) . 3_646 ?
Cl1 Ba2 S1 78.85(2) 3_656 2_664 ?
Cl1 Ba2 S1 73.42(4) 3_656 6_557 ?
Cl1 Ba2 S1 138.82(3) 3_656 3_646 ?
Cl1 Ba2 S1 107.75(2) . 2_664 ?
Cl1 Ba2 S1 67.21(4) . . ?
Cl1 Ba2 S1 138.82(3) 3_656 8_655 ?
Cl1 Ba2 S1 107.75(2) . 5_667 ?
Cl1 Ba2 S1 78.85(2) 3_656 5_667 ?
Cl1 Ba2 S1 73.42(4) 3_656 . ?
Cl1 Ba2 S1 67.21(4) . 6_557 ?
Cl1 Ba2 S1 77.29(4) . 8_655 ?
Cl1 Ba2 S2 162.44(4) . 1_655 ?
Cl1 Ba2 S2 61.65(4) 3_656 1_655 ?
S1 Ba2 Ba1 165.77(2) 6_557 6_657 ?
S1 Ba2 Ba1 105.21(3) 5_667 1_655 ?
S1 Ba2 Ba1 78.11(2) 8_655 1_655 ?
S1 Ba2 Ba1 122.78(2) . 6_657 ?
S1 Ba2 Ba1 48.52(2) 5_667 6_657 ?
S1 Ba2 Ba1 48.48(2) 3_646 1_655 ?
S1 Ba2 Ba1 105.21(3) 2_664 6_657 ?
S1 Ba2 Ba1 165.77(2) . 1_655 ?
S1 Ba2 Ba1 122.78(2) 6_557 1_655 ?
S1 Ba2 Ba1 48.48(2) 8_655 6_657 ?
S1 Ba2 Ba1 78.11(2) 3_646 6_657 ?
S1 Ba2 Ba1 48.52(2) 2_664 1_655 ?
S1 Ba2 S1 144.50(3) 3_646 . ?
S1 Ba2 S1 124.54(3) 2_664 . ?
S1 Ba2 S1 65.68(4) 2_664 3_646 ?
S1 Ba2 S1 118.89(3) 2_664 8_655 ?
S1 Ba2 S1 56.10(4) 3_646 8_655 ?
S1 Ba2 S1 124.54(2) 5_667 6_557 ?
S1 Ba2 S1 74.27(4) 2_664 6_557 ?
S1 Ba2 S1 113.58(3) 3_646 6_557 ?
S1 Ba2 S1 74.27(4) 5_667 . ?
S1 Ba2 S1 52.25(4) 6_557 . ?
S1 Ba2 S1 144.23(5) 5_667 2_664 ?
S1 Ba2 S1 65.68(4) 5_667 8_655 ?
S1 Ba2 S1 144.50(3) 8_655 6_557 ?
S1 Ba2 S1 113.58(3) 8_655 . ?
S1 Ba2 S1 118.89(3) 5_667 3_646 ?
S1 Ba2 S2 87.24(3) 8_655 1_655 ?
S1 Ba2 S2 72.44(2) 5_667 1_655 ?
S1 Ba2 S2 72.44(2) 2_664 1_655 ?
S1 Ba2 S2 87.24(3) 3_646 1_655 ?
S2 Ba2 Ba1 41.58(2) 1_655 6_657 ?
S2 Ba2 Ba1 41.58(2) 1_655 1_655 ?
S2 Ba2 S1 127.86(3) 1_655 . ?
S2 Ba2 S1 127.86(3) 1_655 6_557 ?
Ba1 Ba1 Ba1 180.0 6_557 6_556 ?
Cl1 Ba1 Ba1 42.33(2) 7_565 6_556 ?
Cl1 Ba1 Ba1 42.33(2) . 6_557 ?
Cl1 Ba1 Ba1 137.67(2) . 6_556 ?
Cl1 Ba1 Ba1 137.67(2) 7_565 6_557 ?
Cl1 Ba1 Cl1 97.20(5) . 7_565 ?
Cl1 Ba1 S1 111.10(3) . 3_546 ?
Cl1 Ba1 S1 65.81(4) . 6_557 ?
Cl1 Ba1 S1 72.69(3) . 7_565 ?
Cl1 Ba1 S1 142.00(3) . 2_564 ?
Cl1 Ba1 S1 111.10(3) 7_565 2_564 ?
Cl1 Ba1 S1 142.00(3) 7_565 3_546 ?
Cl1 Ba1 S1 72.69(3) 7_565 6_557 ?
Cl1 Ba1 S1 65.81(4) 7_565 7_565 ?
Cl1 Ba1 S2 60.31(4) 7_565 5_566 ?
Cl1 Ba1 S2 71.93(4) 7_565 7_565 ?
Cl1 Ba1 S2 60.31(4) . 3_546 ?
Cl1 Ba1 S2 127.37(4) . 7_565 ?
Cl1 Ba1 S2 134.03(4) . 5_566 ?
Cl1 Ba1 S2 134.03(4) 7_565 3_546 ?
Cl1 Ba1 S2 127.37(4) 7_565 . ?
Cl1 Ba1 S2 71.93(4) . . ?
S1 Ba1 Ba1 77.513(18) 6_557 6_557 ?
S1 Ba1 Ba1 102.488(18) 6_557 6_556 ?
S1 Ba1 Ba1 102.488(18) 7_565 6_557 ?
S1 Ba1 Ba1 77.734(17) 2_564 6_556 ?
S1 Ba1 Ba1 102.265(17) 2_564 6_557 ?
S1 Ba1 Ba1 77.734(17) 3_546 6_557 ?
S1 Ba1 Ba1 77.513(18) 7_565 6_556 ?
S1 Ba1 Ba1 102.265(17) 3_546 6_556 ?
S1 Ba1 S1 115.34(5) 6_557 7_565 ?
S1 Ba1 S1 141.71(3) 6_557 3_546 ?
S1 Ba1 S1 98.25(3) 7_565 3_546 ?
S1 Ba1 S1 141.71(3) 7_565 2_564 ?
S1 Ba1 S1 59.55(4) 3_546 2_564 ?
S1 Ba1 S1 98.25(3) 6_557 2_564 ?
S2 Ba1 Ba1 43.03(2) 7_565 6_556 ?
S2 Ba1 Ba1 133.01(2) 5_566 6_557 ?
S2 Ba1 Ba1 136.97(2) 7_565 6_557 ?
S2 Ba1 Ba1 136.97(2) . 6_556 ?
S2 Ba1 Ba1 133.01(2) 3_546 6_556 ?
S2 Ba1 Ba1 46.99(2) 5_566 6_556 ?
S2 Ba1 Ba1 46.99(2) 3_546 6_557 ?
S2 Ba1 Ba1 43.03(2) . 6_557 ?
S2 Ba1 S1 53.33(3) 5_566 2_564 ?
S2 Ba1 S1 109.57(3) 5_566 3_546 ?
S2 Ba1 S1 143.56(3) 7_565 6_557 ?
S2 Ba1 S1 86.51(4) 7_565 2_564 ?
S2 Ba1 S1 70.81(3) . 2_564 ?
S2 Ba1 S1 70.80(3) 7_565 3_546 ?
S2 Ba1 S1 121.18(3) 5_566 7_565 ?
S2 Ba1 S1 53.33(3) 3_546 3_546 ?
S2 Ba1 S1 69.14(3) 3_546 7_565 ?
S2 Ba1 S1 143.56(3) . 7_565 ?
S2 Ba1 S1 55.64(3) . 6_557 ?
S2 Ba1 S1 109.57(3) 3_546 2_564 ?
S2 Ba1 S1 121.18(3) 3_546 6_557 ?
S2 Ba1 S1 69.14(3) 5_566 6_557 ?
S2 Ba1 S1 86.51(4) . 3_546 ?
S2 Ba1 S1 55.64(3) 7_565 7_565 ?
S2 Ba1 S2 90.21(2) . 5_566 ?
S2 Ba1 S2 162.63(5) 3_546 5_566 ?
S2 Ba1 S2 154.06(6) . 7_565 ?
S2 Ba1 S2 85.90(2) 7_565 5_566 ?
S2 Ba1 S2 85.90(2) . 3_546 ?
S2 Ba1 S2 90.21(2) 7_565 3_546 ?
Ba2 Cl1 Ba2 108.67(5) . 3_646 ?
Ba2 Cl1 Ba1 119.42(3) . 6_557 ?
Ba2 Cl1 Ba1 106.21(4) 3_646 . ?
Ba2 Cl1 Ba1 119.42(3) . . ?
Ba2 Cl1 Ba1 106.21(4) 3_646 6_557 ?
Ba1 Cl1 Ba1 95.34(5) . 6_557 ?
Ba2 S1 Ba2 89.34(3) 3_656 . ?
Ba2 S1 Ba2 105.17(3) 5_667 3_656 ?
Ba2 S1 Ba2 105.73(4) 5_667 . ?
Ba2 S1 Ba1 165.42(3) . 2_565 ?
Ba2 S1 Ba1 88.82(3) 5_667 2_565 ?
Ba2 S1 Ba1 158.84(4) 3_656 6_557 ?
Ba2 S1 Ba1 92.88(3) 5_667 6_557 ?
Ba2 S1 Ba1 87.58(3) 3_656 2_565 ?
Ba1 S1 Ba2 96.40(4) 6_557 . ?
Ba1 S1 Ba1 81.75(3) 6_557 2_565 ?
B1 S1 Ba2 82.0(2) . 3_656 ?
B1 S1 Ba2 167.8(2) . 5_667 ?
B1 S1 Ba2 83.9(2) . . ?
B1 S1 Ba1 78.4(2) . 6_557 ?
B1 S1 Ba1 81.6(2) . 2_565 ?
Ba1 S2 Ba2 93.05(4) 6_557 1_455 ?
Ba1 S2 Ba2 92.06(3) 5_566 1_455 ?
Ba1 S2 Ba2 93.05(4) . 1_455 ?
Ba1 S2 Ba2 92.06(3) 2_565 1_455 ?
Ba1 S2 Ba1 89.79(2) . 5_566 ?
Ba1 S2 Ba1 173.51(5) 6_557 5_566 ?
Ba1 S2 Ba1 93.94(5) 6_557 . ?
Ba1 S2 Ba1 89.79(2) 6_557 2_565 ?
Ba1 S2 Ba1 86.02(4) 2_565 5_566 ?
Ba1 S2 Ba1 173.51(5) . 2_565 ?
B1 S2 Ba2 178.1(2) . 1_455 ?
B1 S2 Ba1 86.58(15) . 5_566 ?
B1 S2 Ba1 86.58(15) . 2_565 ?
B1 S2 Ba1 88.23(14) . 6_557 ?
B1 S2 Ba1 88.23(14) . . ?
S1 B1 S1 120.3(4) 6_557 . ?
S1 B1 S2 119.8(2) 6_557 . ?
S1 B1 S2 119.8(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
