# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_bbps
_database_code_depnum_ccdc_archive 'CCDC 2288203'
loop_
_audit_author_name
_audit_author_address
'Jiazheng ZHOU'
;Xinjiang Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-08-11 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-04-03
_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(B4 Ba12 P4 S28)'
_chemical_formula_sum            'B Ba3 P S7'
_chemical_formula_weight         678.22
_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'
P P 0.1023 0.0942 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.8167(3)
_cell_length_b                   6.5913(2)
_cell_length_c                   21.1218(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1227.46(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8756
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.717
_cell_measurement_theta_min      2.503
_shelx_estimated_absorpt_T_max   0.615
_shelx_estimated_absorpt_T_min   0.335
_exptl_absorpt_coefficient_mu    10.783
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1516 before and 0.0515 after correction. The Ratio of minimum to maximum transmission is 0.7759. 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    3.670
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15001
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.717
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                1224
_reflns_number_total             1236
_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         0.447
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0138
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0026P)²+1.4124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0308
_refine_ls_wR_factor_ref         0.0310
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Ba1 Ba 0.48833(2) 0.250000 0.57638(2) 0.01460(7) Uani 1 2 d S T P . .
Ba2 Ba 1.00465(2) 0.250000 0.60117(2) 0.01741(7) Uani 1 2 d S T P . .
Ba3 Ba 0.58570(2) 0.750000 0.72527(2) 0.01853(7) Uani 1 2 d S T P . .
S1 S 0.78583(8) 0.49898(8) 0.50259(3) 0.01812(14) Uani 1 1 d . . . . .
S5 S 0.77799(7) 0.48415(9) 0.81832(3) 0.01796(13) Uani 1 1 d . . . . .
S3 S 0.53506(10) 0.750000 0.58134(4) 0.01746(18) Uani 1 2 d S T P . .
P1 P 0.75951(10) 0.750000 0.55704(4) 0.01451(17) Uani 1 2 d S T P . .
S2 S 0.90501(11) 0.750000 0.63143(4) 0.02163(19) Uani 1 2 d S T P . .
S4 S 0.70724(11) 0.250000 0.69053(4) 0.0240(2) Uani 1 2 d S T P . .
B1 B 0.7607(4) 0.250000 0.77389(17) 0.0144(7) 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
Ba1 Ba2 4.2965(3) 1_455 ?
Ba1 S1 3.4645(7) . ?
Ba1 S1 3.3709(6) 3_646 ?
Ba1 S1 3.3709(6) 5_666 ?
Ba1 S1 3.4644(7) 7_565 ?
Ba1 S5 3.2814(6) 6_557 ?
Ba1 S5 3.2814(6) 4_456 ?
Ba1 S3 3.32294(15) 1_545 ?
Ba1 S3 3.3377(8) 5_666 ?
Ba1 S3 3.32295(16) . ?
Ba1 P1 3.5659(9) 5_666 ?
Ba1 S4 3.0884(9) . ?
Ba2 S1 3.3096(6) 3_746 ?
Ba2 S1 3.3096(6) 5_766 ?
Ba2 S1 3.2789(6) 7_565 ?
Ba2 S1 3.2790(6) . ?
Ba2 S5 3.3288(6) 6_657 ?
Ba2 S5 3.3288(6) 4_556 ?
Ba2 S2 3.4701(3) . ?
Ba2 S2 3.4701(3) 1_545 ?
Ba2 S4 3.2308(10) . ?
Ba2 B1 3.473(4) 6_657 ?
Ba3 Ba3 4.53045(17) 6_557 ?
Ba3 Ba3 4.53046(17) 6_657 ?
Ba3 S5 3.3584(6) 4_466 ?
Ba3 S5 3.3584(7) 6_557 ?
Ba3 S5 3.1317(6) . ?
Ba3 S5 3.1317(6) 7_575 ?
Ba3 S3 3.0726(9) . ?
Ba3 S2 3.4429(10) . ?
Ba3 S2 3.4203(9) 6_557 ?
Ba3 S4 3.5423(4) 1_565 ?
Ba3 S4 3.5423(4) . ?
S1 P1 2.0283(7) . ?
S5 B1 1.813(2) . ?
S3 P1 2.0444(13) . ?
P1 S2 2.0286(12) . ?
S4 B1 1.823(4) . ?

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
S1 Ba1 Ba2 143.736(11) . 1_455 ?
S1 Ba1 Ba2 143.737(11) 7_565 1_455 ?
S1 Ba1 Ba2 49.351(11) 3_646 1_455 ?
S1 Ba1 Ba2 49.351(11) 5_666 1_455 ?
S1 Ba1 S1 123.560(11) 5_666 7_565 ?
S1 Ba1 S1 58.79(2) 3_646 5_666 ?
S1 Ba1 S1 56.549(19) 7_565 . ?
S1 Ba1 S1 123.559(11) 3_646 . ?
S1 Ba1 S1 95.036(16) 5_666 . ?
S1 Ba1 S1 95.037(16) 3_646 7_565 ?
S1 Ba1 P1 33.855(12) 3_646 5_666 ?
S1 Ba1 P1 96.224(17) 7_565 5_666 ?
S1 Ba1 P1 33.855(12) 5_666 5_666 ?
S1 Ba1 P1 96.223(17) . 5_666 ?
S5 Ba1 Ba2 49.942(11) 4_456 1_455 ?
S5 Ba1 Ba2 49.942(11) 6_557 1_455 ?
S5 Ba1 S1 120.666(14) 6_557 . ?
S5 Ba1 S1 120.665(14) 4_456 7_565 ?
S5 Ba1 S1 99.263(16) 4_456 5_666 ?
S5 Ba1 S1 72.498(15) 6_557 5_666 ?
S5 Ba1 S1 162.863(16) 6_557 7_565 ?
S5 Ba1 S1 162.864(16) 4_456 . ?
S5 Ba1 S1 99.263(16) 6_557 3_646 ?
S5 Ba1 S1 72.498(15) 4_456 3_646 ?
S5 Ba1 S5 56.11(2) 6_557 4_456 ?
S5 Ba1 S3 65.307(18) 4_456 1_545 ?
S5 Ba1 S3 129.910(17) 4_456 5_666 ?
S5 Ba1 S3 121.008(19) 6_557 1_545 ?
S5 Ba1 S3 129.910(17) 6_557 5_666 ?
S5 Ba1 S3 65.306(18) 6_557 . ?
S5 Ba1 S3 121.007(18) 4_456 . ?
S5 Ba1 P1 100.913(17) 6_557 5_666 ?
S5 Ba1 P1 100.913(17) 4_456 5_666 ?
S3 Ba1 Ba2 96.846(15) . 1_455 ?
S3 Ba1 Ba2 93.460(16) 5_666 1_455 ?
S3 Ba1 Ba2 96.846(15) 1_545 1_455 ?
S3 Ba1 S1 126.250(18) 1_545 5_666 ?
S3 Ba1 S1 112.963(19) . 7_565 ?
S3 Ba1 S1 56.669(17) 1_545 7_565 ?
S3 Ba1 S1 56.669(18) . . ?
S3 Ba1 S1 57.440(16) 5_666 3_646 ?
S3 Ba1 S1 126.251(18) . 3_646 ?
S3 Ba1 S1 67.523(18) . 5_666 ?
S3 Ba1 S1 66.280(17) 5_666 . ?
S3 Ba1 S1 67.522(18) 1_545 3_646 ?
S3 Ba1 S1 66.281(17) 5_666 7_565 ?
S3 Ba1 S1 57.440(16) 5_666 5_666 ?
S3 Ba1 S1 112.962(19) 1_545 . ?
S3 Ba1 S3 165.30(3) 1_545 . ?
S3 Ba1 S3 92.243(15) . 5_666 ?
S3 Ba1 S3 92.242(15) 1_545 5_666 ?
S3 Ba1 P1 95.789(15) 1_545 5_666 ?
S3 Ba1 P1 34.25(2) 5_666 5_666 ?
S3 Ba1 P1 95.790(15) . 5_666 ?
P1 Ba1 Ba2 59.211(15) 5_666 1_455 ?
S4 Ba1 Ba2 121.676(19) . 1_455 ?
S4 Ba1 S1 82.997(19) . . ?
S4 Ba1 S1 146.557(13) . 5_666 ?
S4 Ba1 S1 82.996(19) . 7_565 ?
S4 Ba1 S1 146.557(13) . 3_646 ?
S4 Ba1 S5 79.87(2) . 4_456 ?
S4 Ba1 S5 79.87(2) . 6_557 ?
S4 Ba1 S3 84.140(15) . . ?
S4 Ba1 S3 144.86(2) . 5_666 ?
S4 Ba1 S3 84.141(15) . 1_545 ?
S4 Ba1 P1 179.11(2) . 5_666 ?
Ba1 Ba2 Ba1 166.436(7) 1_655 . ?
S1 Ba2 Ba1 118.608(12) 5_766 . ?
S1 Ba2 Ba1 50.601(11) 5_766 1_655 ?
S1 Ba2 Ba1 48.920(12) . . ?
S1 Ba2 Ba1 118.608(12) 3_746 . ?
S1 Ba2 Ba1 48.919(12) 7_565 . ?
S1 Ba2 Ba1 120.436(13) . 1_655 ?
S1 Ba2 Ba1 50.601(11) 3_746 1_655 ?
S1 Ba2 Ba1 120.437(13) 7_565 1_655 ?
S1 Ba2 S1 69.98(2) 7_565 3_746 ?
S1 Ba2 S1 99.095(13) 7_565 5_766 ?
S1 Ba2 S1 60.07(2) 7_565 . ?
S1 Ba2 S1 59.99(2) 3_746 5_766 ?
S1 Ba2 S1 99.094(13) . 3_746 ?
S1 Ba2 S1 69.98(2) . 5_766 ?
S1 Ba2 S5 169.239(17) 7_565 6_657 ?
S1 Ba2 S5 169.237(17) . 4_556 ?
S1 Ba2 S5 99.554(16) 5_766 4_556 ?
S1 Ba2 S5 99.554(16) 3_746 6_657 ?
S1 Ba2 S5 72.687(15) 3_746 4_556 ?
S1 Ba2 S5 72.687(15) 5_766 6_657 ?
S1 Ba2 S5 121.220(14) 7_565 4_556 ?
S1 Ba2 S5 121.220(15) . 6_657 ?
S1 Ba2 S2 137.568(19) 3_746 . ?
S1 Ba2 S2 77.788(18) 3_746 1_545 ?
S1 Ba2 S2 116.318(18) 7_565 . ?
S1 Ba2 S2 77.788(18) 5_766 . ?
S1 Ba2 S2 137.568(19) 5_766 1_545 ?
S1 Ba2 S2 59.515(17) 7_565 1_545 ?
S1 Ba2 S2 59.515(17) . . ?
S1 Ba2 S2 116.318(18) . 1_545 ?
S1 Ba2 B1 149.890(11) 7_565 6_657 ?
S1 Ba2 B1 98.07(5) 3_746 6_657 ?
S1 Ba2 B1 149.890(11) . 6_657 ?
S1 Ba2 B1 98.07(5) 5_766 6_657 ?
S5 Ba2 Ba1 48.982(11) 4_556 1_655 ?
S5 Ba2 Ba1 141.041(11) 4_556 . ?
S5 Ba2 Ba1 141.041(11) 6_657 . ?
S5 Ba2 Ba1 48.982(11) 6_657 1_655 ?
S5 Ba2 S5 55.24(2) 6_657 4_556 ?
S5 Ba2 S2 69.444(18) 6_657 . ?
S5 Ba2 S2 69.443(18) 4_556 1_545 ?
S5 Ba2 S2 121.972(18) 4_556 . ?
S5 Ba2 S2 121.972(18) 6_657 1_545 ?
S5 Ba2 B1 30.82(3) 6_657 6_657 ?
S5 Ba2 B1 30.82(3) 4_556 6_657 ?
S2 Ba2 Ba1 76.677(15) . . ?
S2 Ba2 Ba1 105.886(16) . 1_655 ?
S2 Ba2 Ba1 105.886(15) 1_545 1_655 ?
S2 Ba2 Ba1 76.677(15) 1_545 . ?
S2 Ba2 S2 143.51(3) . 1_545 ?
S2 Ba2 B1 91.41(2) . 6_657 ?
S2 Ba2 B1 91.41(2) 1_545 6_657 ?
S4 Ba2 Ba1 151.258(17) . 1_655 ?
S4 Ba2 Ba1 42.307(16) . . ?
S4 Ba2 S1 147.125(13) . 3_746 ?
S4 Ba2 S1 147.125(12) . 5_766 ?
S4 Ba2 S1 83.883(18) . . ?
S4 Ba2 S1 83.882(18) . 7_565 ?
S4 Ba2 S5 106.810(18) . 6_657 ?
S4 Ba2 S5 106.810(18) . 4_556 ?
S4 Ba2 S2 71.756(16) . 1_545 ?
S4 Ba2 S2 71.756(16) . . ?
S4 Ba2 B1 94.80(6) . 6_657 ?
B1 Ba2 Ba1 137.11(6) 6_657 . ?
B1 Ba2 Ba1 56.45(6) 6_657 1_655 ?
Ba3 Ba3 Ba1 109.673(5) 6_657 . ?
Ba3 Ba3 Ba1 88.638(5) 6_557 . ?
Ba3 Ba3 Ba3 153.335(10) 6_557 6_657 ?
S5 Ba3 Ba1 157.492(13) 7_575 . ?
S5 Ba3 Ba1 45.045(10) 6_557 . ?
S5 Ba3 Ba1 97.366(11) . . ?
S5 Ba3 Ba1 92.027(11) 4_466 . ?
S5 Ba3 Ba3 112.459(13) . 6_557 ?
S5 Ba3 Ba3 47.819(12) . 6_657 ?
S5 Ba3 Ba3 43.710(10) 4_466 6_557 ?
S5 Ba3 Ba3 148.133(10) 4_466 6_657 ?
S5 Ba3 Ba3 47.819(12) 7_575 6_657 ?
S5 Ba3 Ba3 43.710(10) 6_557 6_557 ?
S5 Ba3 Ba3 148.133(10) 6_557 6_657 ?
S5 Ba3 Ba3 112.459(13) 7_575 6_557 ?
S5 Ba3 S5 68.05(2) . 7_575 ?
S5 Ba3 S5 62.90(2) 6_557 4_466 ?
S5 Ba3 S5 108.506(17) 7_575 4_466 ?
S5 Ba3 S5 108.506(18) . 6_557 ?
S5 Ba3 S5 154.331(15) . 4_466 ?
S5 Ba3 S5 154.331(15) 7_575 6_557 ?
S5 Ba3 S2 82.318(18) 6_557 6_557 ?
S5 Ba3 S2 72.349(18) . 6_557 ?
S5 Ba3 S2 85.332(17) 7_575 . ?
S5 Ba3 S2 120.183(16) 6_557 . ?
S5 Ba3 S2 82.318(18) 4_466 6_557 ?
S5 Ba3 S2 120.183(16) 4_466 . ?
S5 Ba3 S2 85.332(17) . . ?
S5 Ba3 S2 72.349(18) 7_575 6_557 ?
S5 Ba3 S4 56.336(18) . . ?
S5 Ba3 S4 56.336(18) 7_575 1_565 ?
S5 Ba3 S4 72.670(18) 4_466 1_565 ?
S5 Ba3 S4 119.132(19) 7_575 . ?
S5 Ba3 S4 132.301(19) 6_557 1_565 ?
S5 Ba3 S4 72.671(19) 6_557 . ?
S5 Ba3 S4 132.302(19) 4_466 . ?
S5 Ba3 S4 119.132(19) . 1_565 ?
S3 Ba3 Ba1 45.724(3) . . ?
S3 Ba3 Ba3 94.976(17) . 6_557 ?
S3 Ba3 Ba3 111.689(18) . 6_657 ?
S3 Ba3 S5 134.395(16) . . ?
S3 Ba3 S5 67.131(17) . 6_557 ?
S3 Ba3 S5 67.131(17) . 4_466 ?
S3 Ba3 S5 134.395(16) . 7_575 ?
S3 Ba3 S2 63.21(2) . . ?
S3 Ba3 S2 143.88(2) . 6_557 ?
S3 Ba3 S4 80.736(15) . 1_565 ?
S3 Ba3 S4 80.736(15) . . ?
S2 Ba3 Ba1 120.935(10) 6_557 . ?
S2 Ba3 Ba1 76.167(10) . . ?
S2 Ba3 Ba3 48.908(17) 6_557 6_557 ?
S2 Ba3 Ba3 158.187(16) . 6_557 ?
S2 Ba3 Ba3 104.427(18) 6_557 6_657 ?
S2 Ba3 Ba3 48.478(14) . 6_657 ?
S2 Ba3 S2 152.90(2) 6_557 . ?
S2 Ba3 S4 108.917(14) 6_557 1_565 ?
S2 Ba3 S4 68.494(15) . 1_565 ?
S2 Ba3 S4 108.917(14) 6_557 . ?
S2 Ba3 S4 68.494(15) . . ?
S4 Ba3 Ba1 41.758(14) . . ?
S4 Ba3 Ba1 125.236(14) 1_565 . ?
S4 Ba3 Ba3 110.005(16) 1_565 6_557 ?
S4 Ba3 Ba3 110.006(16) . 6_557 ?
S4 Ba3 Ba3 75.725(16) 1_565 6_657 ?
S4 Ba3 Ba3 75.725(16) . 6_657 ?
S4 Ba3 S4 136.98(3) 1_565 . ?
Ba1 S1 Ba1 84.963(16) 5_666 . ?
Ba2 S1 Ba1 85.565(14) . . ?
Ba2 S1 Ba1 163.20(2) 5_766 . ?
Ba2 S1 Ba1 80.048(13) 5_766 5_666 ?
Ba2 S1 Ba1 169.06(2) . 5_666 ?
Ba2 S1 Ba2 110.02(2) . 5_766 ?
P1 S1 Ba1 92.56(3) . . ?
P1 S1 Ba1 78.35(3) . 5_666 ?
P1 S1 Ba2 91.81(3) . 5_766 ?
P1 S1 Ba2 96.63(3) . . ?
Ba1 S5 Ba2 81.075(14) 6_657 6_557 ?
Ba1 S5 Ba3 88.549(16) 6_657 6_657 ?
Ba2 S5 Ba3 165.19(2) 6_557 6_657 ?
Ba3 S5 Ba1 173.98(2) . 6_657 ?
Ba3 S5 Ba2 100.841(18) . 6_557 ?
Ba3 S5 Ba3 88.471(14) . 6_657 ?
B1 S5 Ba1 89.88(11) . 6_657 ?
B1 S5 Ba2 78.98(12) . 6_557 ?
B1 S5 Ba3 111.73(12) . 6_657 ?
B1 S5 Ba3 96.09(11) . . ?
Ba1 S3 Ba1 87.756(15) 1_565 5_666 ?
Ba1 S3 Ba1 165.30(3) . 1_565 ?
Ba1 S3 Ba1 87.757(15) . 5_666 ?
Ba3 S3 Ba1 92.821(15) . . ?
Ba3 S3 Ba1 175.19(3) . 5_666 ?
Ba3 S3 Ba1 92.822(15) . 1_565 ?
P1 S3 Ba1 96.435(16) . 1_565 ?
P1 S3 Ba1 79.00(3) . 5_666 ?
P1 S3 Ba1 96.435(16) . . ?
P1 S3 Ba3 96.19(4) . . ?
S1 P1 Ba1 67.79(3) 7_575 5_666 ?
S1 P1 Ba1 67.79(3) . 5_666 ?
S1 P1 S1 109.32(5) 7_575 . ?
S1 P1 S3 104.66(4) 7_575 . ?
S1 P1 S3 104.66(4) . . ?
S1 P1 S2 111.52(4) . . ?
S1 P1 S2 111.52(4) 7_575 . ?
S3 P1 Ba1 66.75(3) . 5_666 ?
S2 P1 Ba1 178.56(5) . 5_666 ?
S2 P1 S3 114.68(5) . . ?
Ba2 S2 Ba2 143.51(3) 1_565 . ?
Ba3 S2 Ba2 92.582(15) 6_657 1_565 ?
Ba3 S2 Ba2 108.242(16) . 1_565 ?
Ba3 S2 Ba2 92.583(15) 6_657 . ?
Ba3 S2 Ba2 108.242(16) . . ?
Ba3 S2 Ba3 82.61(2) 6_657 . ?
P1 S2 Ba2 90.998(18) . . ?
P1 S2 Ba2 90.999(18) . 1_565 ?
P1 S2 Ba3 168.53(5) . 6_657 ?
P1 S2 Ba3 85.92(4) . . ?
Ba1 S4 Ba2 92.93(2) . . ?
Ba1 S4 Ba3 88.434(17) . . ?
Ba1 S4 Ba3 88.435(17) . 1_545 ?
Ba2 S4 Ba3 111.502(15) . 1_545 ?
Ba2 S4 Ba3 111.502(15) . . ?
Ba3 S4 Ba3 136.98(3) . 1_545 ?
B1 S4 Ba1 156.32(13) . . ?
B1 S4 Ba2 110.75(13) . . ?
B1 S4 Ba3 83.00(5) . . ?
B1 S4 Ba3 83.00(5) . 1_545 ?
S5 B1 Ba2 70.20(11) 7_565 6_557 ?
S5 B1 Ba2 70.20(11) . 6_557 ?
S5 B1 S5 116.7(2) 7_565 . ?
S5 B1 S4 121.45(10) . . ?
S5 B1 S4 121.45(10) 7_565 . ?
S4 B1 Ba2 124.46(17) . 6_557 ?

_olex2_submission_special_instructions 'No special instructions were received'
