# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 
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data_4
_database_code_depnum_ccdc_archive 'CCDC 2050331'
_audit_update_record             
;
2020-12-15 deposited with the CCDC.	2021-03-26 downloaded from the CCDC.
;
_audit_creation_date             2020-12-02
_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         'Ba4 F3 Ga S4'
_chemical_formula_sum            'Ba4 F3 Ga S4'
_chemical_formula_weight         804.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   16.628(5)
_cell_length_b                   16.628(5)
_cell_length_c                   17.139(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4739(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.031
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1071 before and 0.0538 after correction.
The Ratio of minimum to maximum transmission is 0.7225.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   face-index
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.509
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5536
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14502
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2324
_reflns_number_total             2714
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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         0.956
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0.000206(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.036
_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)+(0.0092P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0409
_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
Ba1 Ba 0.70557(2) 0.68209(2) 0.97110(2) 0.01133(8) Uani 1 1 d . . . . .
Ba2 Ba 0.46328(2) 0.61607(2) 0.51741(2) 0.01198(8) Uani 1 1 d . . . . .
Ba3 Ba 0.37251(2) 0.28520(2) 0.79410(2) 0.01102(7) Uani 1 1 d . . . . .
Ba4 Ba 0.22814(2) 0.54752(2) 0.94256(2) 0.01189(8) Uani 1 1 d . . . . .
Ga1 Ga 0.44963(3) 0.58361(3) 0.83678(3) 0.01070(12) Uani 1 1 d . . . . .
S1 S 0.57533(7) 0.56384(8) 0.88827(7) 0.0157(3) Uani 1 1 d . . . . .
S2 S 0.46537(7) 0.61837(7) 0.70701(7) 0.0122(3) Uani 1 1 d . . . . .
S3 S 0.63131(8) 0.82324(7) 0.88802(7) 0.0165(3) Uani 1 1 d . . . . .
S4 S 0.38102(7) 0.46572(7) 0.85668(7) 0.0151(3) Uani 1 1 d . . . . .
F1 F 0.46987(15) 0.16560(16) 0.80895(15) 0.0135(6) Uani 1 1 d . . . . .
F2 F 0.18561(16) 0.55841(16) 0.79614(15) 0.0152(6) Uani 1 1 d . . . . .
F3 F 0.42678(16) 0.49297(16) 0.43186(15) 0.0147(6) 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
Ba1 Ba2 4.289(2) 12_767 ?
Ba1 Ba3 4.263(2) 9_667 ?
Ba1 Ba4 4.2407(12) 9_667 ?
Ba1 Ba4 4.1599(13) 11_667 ?
Ba1 Ga1 3.5118(11) 8_454 ?
Ba1 S1 3.2514(15) . ?
Ba1 S1 3.3862(19) 8_454 ?
Ba1 S2 3.2084(15) 8_454 ?
Ba1 S3 3.0101(14) . ?
Ba1 F1 2.593(3) 3 ?
Ba1 F2 2.616(3) 11_667 ?
Ba1 F3 2.759(3) 12_767 ?
Ba2 Ba2 4.0924(13) 9_666 ?
Ba2 Ba4 4.3792(12) 2_564 ?
Ba2 Ba4 4.3660(14) 4_454 ?
Ba2 S2 3.2465(15) 15_566 ?
Ba2 S2 3.250(2) . ?
Ba2 S2 3.2795(15) 12_767 ?
Ba2 S3 3.2315(18) 15_566 ?
Ba2 F2 2.759(3) 4_454 ?
Ba2 F3 2.590(3) . ?
Ba2 F3 2.718(3) 9_666 ?
Ba3 Ba3 4.1670(13) 11_667 ?
Ba3 Ba3 4.1669(13) 16_657 ?
Ba3 Ga1 3.621(2) 4_454 ?
Ba3 S1 3.3857(18) 4_454 ?
Ba3 S1 3.3751(16) 16_657 ?
Ba3 S3 3.2439(18) 7_544 ?
Ba3 S4 3.4085(15) 16_657 ?
Ba3 S4 3.1907(15) . ?
Ba3 F1 2.757(3) 6_554 ?
Ba3 F1 2.620(3) 11_667 ?
Ba3 F1 2.577(3) . ?
Ba4 Ga1 3.6825(13) 3 ?
Ba4 S2 3.2289(15) 3 ?
Ba4 S3 3.3098(16) 6_564 ?
Ba4 S4 3.2372(15) . ?
Ba4 S4 3.2728(19) 3 ?
Ba4 F2 2.643(3) 3 ?
Ba4 F2 2.614(3) . ?
Ba4 F3 2.669(3) 2_565 ?
Ga1 S1 2.2925(15) . ?
Ga1 S2 2.3129(18) . ?
Ga1 S3 2.2321(14) 6_564 ?
Ga1 S4 2.2936(15) . ?

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 Ba1 Ba2 143.09(2) 9_667 12_767 ?
Ba4 Ba1 Ba2 120.906(10) 9_667 12_767 ?
Ba4 Ba1 Ba2 62.41(3) 11_667 12_767 ?
Ba4 Ba1 Ba3 82.22(2) 9_667 9_667 ?
Ba4 Ba1 Ba3 146.112(14) 11_667 9_667 ?
Ba4 Ba1 Ba4 64.09(3) 11_667 9_667 ?
Ga1 Ba1 Ba2 129.694(18) 8_454 12_767 ?
Ga1 Ba1 Ba3 65.18(2) 8_454 9_667 ?
Ga1 Ba1 Ba4 98.61(2) 8_454 9_667 ?
Ga1 Ba1 Ba4 121.10(2) 8_454 11_667 ?
S1 Ba1 Ba2 58.13(3) . 12_767 ?
S1 Ba1 Ba2 163.43(2) 8_454 12_767 ?
S1 Ba1 Ba3 106.64(3) . 9_667 ?
S1 Ba1 Ba3 50.79(4) 8_454 9_667 ?
S1 Ba1 Ba4 77.35(3) . 9_667 ?
S1 Ba1 Ba4 62.21(2) 8_454 9_667 ?
S1 Ba1 Ba4 110.60(4) 8_454 11_667 ?
S1 Ba1 Ba4 64.10(3) . 11_667 ?
S1 Ba1 Ga1 171.50(3) . 8_454 ?
S1 Ba1 Ga1 38.77(2) 8_454 8_454 ?
S1 Ba1 S1 134.55(4) . 8_454 ?
S2 Ba1 Ba2 95.64(2) 8_454 12_767 ?
S2 Ba1 Ba3 105.08(2) 8_454 9_667 ?
S2 Ba1 Ba4 88.82(2) 8_454 11_667 ?
S2 Ba1 Ba4 106.58(2) 8_454 9_667 ?
S2 Ba1 Ga1 39.94(3) 8_454 8_454 ?
S2 Ba1 S1 68.56(3) 8_454 8_454 ?
S2 Ba1 S1 148.27(4) 8_454 . ?
S3 Ba1 Ba2 48.78(2) . 12_767 ?
S3 Ba1 Ba3 102.83(3) . 9_667 ?
S3 Ba1 Ba4 109.34(4) . 11_667 ?
S3 Ba1 Ba4 166.84(3) . 9_667 ?
S3 Ba1 Ga1 94.53(3) . 8_454 ?
S3 Ba1 S1 130.30(3) . 8_454 ?
S3 Ba1 S1 89.53(4) . . ?
S3 Ba1 S2 84.04(3) . 8_454 ?
F1 Ba1 Ba2 107.96(6) 3 12_767 ?
F1 Ba1 Ba3 35.33(6) 3 9_667 ?
F1 Ba1 Ba4 102.57(6) 3 9_667 ?
F1 Ba1 Ba4 146.36(6) 3 11_667 ?
F1 Ba1 Ga1 90.43(6) 3 8_454 ?
F1 Ba1 S1 83.25(6) 3 . ?
F1 Ba1 S1 86.02(7) 3 8_454 ?
F1 Ba1 S2 124.80(6) 3 8_454 ?
F1 Ba1 S3 76.52(7) 3 . ?
F1 Ba1 F2 139.03(8) 3 11_667 ?
F1 Ba1 F3 143.19(8) 3 12_767 ?
F2 Ba1 Ba2 99.46(6) 11_667 12_767 ?
F2 Ba1 Ba3 113.65(6) 11_667 9_667 ?
F2 Ba1 Ba4 36.47(6) 11_667 9_667 ?
F2 Ba1 Ba4 37.28(6) 11_667 11_667 ?
F2 Ba1 Ga1 94.96(6) 11_667 8_454 ?
F2 Ba1 S1 86.20(6) 11_667 . ?
F2 Ba1 S1 73.78(6) 11_667 8_454 ?
F2 Ba1 S2 80.65(6) 11_667 8_454 ?
F2 Ba1 S3 142.95(6) 11_667 . ?
F2 Ba1 F3 70.49(8) 11_667 12_767 ?
F3 Ba1 Ba2 35.36(6) 12_767 12_767 ?
F3 Ba1 Ba3 174.50(6) 12_767 9_667 ?
F3 Ba1 Ba4 39.18(6) 12_767 11_667 ?
F3 Ba1 Ba4 102.83(6) 12_767 9_667 ?
F3 Ba1 Ga1 111.49(6) 12_767 8_454 ?
F3 Ba1 S1 129.64(7) 12_767 8_454 ?
F3 Ba1 S1 76.84(6) 12_767 . ?
F3 Ba1 S2 71.57(6) 12_767 8_454 ?
F3 Ba1 S3 72.70(6) 12_767 . ?
Ba1 Ba2 Ba1 89.666(9) 15_566 10_557 ?
Ba1 Ba2 Ba4 57.345(6) 15_566 2_564 ?
Ba1 Ba2 Ba4 118.64(3) 15_566 4_454 ?
Ba2 Ba2 Ba1 121.944(11) 9_666 10_557 ?
Ba2 Ba2 Ba1 68.601(9) 9_666 15_566 ?
Ba2 Ba2 Ba4 65.683(8) 9_666 2_564 ?
Ba2 Ba2 Ba4 87.147(12) 9_666 4_454 ?
Ba4 Ba2 Ba1 56.457(11) 4_454 10_557 ?
Ba4 Ba2 Ba1 57.562(7) 2_564 10_557 ?
Ba4 Ba2 Ba4 61.29(3) 4_454 2_564 ?
S2 Ba2 Ba1 111.74(2) 12_767 15_566 ?
S2 Ba2 Ba1 163.23(3) . 15_566 ?
S2 Ba2 Ba1 108.04(2) 15_566 15_566 ?
S2 Ba2 Ba1 46.33(2) 15_566 10_557 ?
S2 Ba2 Ba1 87.88(2) . 10_557 ?
S2 Ba2 Ba1 134.05(2) 12_767 10_557 ?
S2 Ba2 Ba2 168.27(2) 15_566 9_666 ?
S2 Ba2 Ba2 103.87(2) 12_767 9_666 ?
S2 Ba2 Ba2 98.84(2) . 9_666 ?
S2 Ba2 Ba4 84.84(2) 15_566 4_454 ?
S2 Ba2 Ba4 128.87(3) 12_767 4_454 ?
S2 Ba2 Ba4 166.50(2) 12_767 2_564 ?
S2 Ba2 Ba4 47.43(3) . 4_454 ?
S2 Ba2 Ba4 107.94(2) . 2_564 ?
S2 Ba2 Ba4 102.86(2) 15_566 2_564 ?
S2 Ba2 S2 81.95(3) 15_566 . ?
S2 Ba2 S2 87.84(3) 15_566 12_767 ?
S2 Ba2 S2 81.45(3) . 12_767 ?
S3 Ba2 Ba1 125.51(3) 15_566 10_557 ?
S3 Ba2 Ba1 44.48(3) 15_566 15_566 ?
S3 Ba2 Ba2 73.96(2) 15_566 9_666 ?
S3 Ba2 Ba4 100.26(3) 15_566 2_564 ?
S3 Ba2 Ba4 158.26(2) 15_566 4_454 ?
S3 Ba2 S2 144.90(4) 15_566 . ?
S3 Ba2 S2 67.69(4) 15_566 12_767 ?
S3 Ba2 S2 112.01(3) 15_566 15_566 ?
F2 Ba2 Ba1 33.49(5) 4_454 10_557 ?
F2 Ba2 Ba1 88.32(6) 4_454 15_566 ?
F2 Ba2 Ba2 90.62(6) 4_454 9_666 ?
F2 Ba2 Ba4 34.96(6) 4_454 2_564 ?
F2 Ba2 Ba4 34.55(5) 4_454 4_454 ?
F2 Ba2 S2 158.38(6) 4_454 12_767 ?
F2 Ba2 S2 77.94(6) 4_454 15_566 ?
F2 Ba2 S2 80.52(6) 4_454 . ?
F2 Ba2 S3 132.80(6) 4_454 15_566 ?
F3 Ba2 Ba1 38.06(6) . 15_566 ?
F3 Ba2 Ba1 143.34(6) 9_666 10_557 ?
F3 Ba2 Ba1 101.59(6) 9_666 15_566 ?
F3 Ba2 Ba1 89.67(6) . 10_557 ?
F3 Ba2 Ba2 38.43(6) 9_666 9_666 ?
F3 Ba2 Ba2 40.70(6) . 9_666 ?
F3 Ba2 Ba4 99.68(6) 9_666 2_564 ?
F3 Ba2 Ba4 87.58(7) . 4_454 ?
F3 Ba2 Ba4 88.01(6) 9_666 4_454 ?
F3 Ba2 Ba4 34.20(6) . 2_564 ?
F3 Ba2 S2 132.35(6) . 12_767 ?
F3 Ba2 S2 130.15(6) . 15_566 ?
F3 Ba2 S2 125.30(6) . . ?
F3 Ba2 S2 71.39(6) 9_666 . ?
F3 Ba2 S2 149.30(6) 9_666 15_566 ?
F3 Ba2 S2 73.68(6) 9_666 12_767 ?
F3 Ba2 S3 83.81(6) 9_666 15_566 ?
F3 Ba2 S3 71.13(7) . 15_566 ?
F3 Ba2 F2 111.28(8) 9_666 4_454 ?
F3 Ba2 F2 68.66(8) . 4_454 ?
F3 Ba2 F3 79.13(9) . 9_666 ?
Ba3 Ba3 Ba1 61.48(3) 11_667 9_667 ?
Ba3 Ba3 Ba1 64.33(3) 16_657 9_667 ?
Ba3 Ba3 Ba3 63.71(2) 16_657 11_667 ?
Ga1 Ba3 Ba1 149.67(2) 4_454 9_667 ?
Ga1 Ba3 Ba3 138.03(2) 4_454 11_667 ?
Ga1 Ba3 Ba3 139.835(18) 4_454 16_657 ?
S1 Ba3 Ba1 136.56(3) 4_454 9_667 ?
S1 Ba3 Ba1 51.03(2) 16_657 9_667 ?
S1 Ba3 Ba3 106.18(4) 4_454 16_657 ?
S1 Ba3 Ba3 155.78(2) 4_454 11_667 ?
S1 Ba3 Ba3 107.14(3) 16_657 11_667 ?
S1 Ba3 Ba3 103.76(3) 16_657 16_657 ?
S1 Ba3 Ga1 99.16(3) 16_657 4_454 ?
S1 Ba3 Ga1 38.01(3) 4_454 4_454 ?
S1 Ba3 S1 96.53(3) 16_657 4_454 ?
S1 Ba3 S4 65.30(3) 16_657 16_657 ?
S1 Ba3 S4 82.02(4) 4_454 16_657 ?
S3 Ba3 Ba1 143.15(3) 7_544 9_667 ?
S3 Ba3 Ba3 100.77(4) 7_544 11_667 ?
S3 Ba3 Ba3 140.01(3) 7_544 16_657 ?
S3 Ba3 Ga1 37.45(3) 7_544 4_454 ?
S3 Ba3 S1 116.18(3) 7_544 16_657 ?
S3 Ba3 S1 72.37(5) 7_544 4_454 ?
S3 Ba3 S4 154.38(3) 7_544 16_657 ?
S4 Ba3 Ba1 59.60(3) 16_657 9_667 ?
S4 Ba3 Ba1 64.92(2) . 9_667 ?
S4 Ba3 Ba3 53.21(2) . 11_667 ?
S4 Ba3 Ba3 102.97(4) 16_657 11_667 ?
S4 Ba3 Ba3 48.56(2) 16_657 16_657 ?
S4 Ba3 Ba3 111.76(4) . 16_657 ?
S4 Ba3 Ga1 117.72(3) 16_657 4_454 ?
S4 Ba3 Ga1 105.80(3) . 4_454 ?
S4 Ba3 S1 74.89(3) . 16_657 ?
S4 Ba3 S1 142.06(3) . 4_454 ?
S4 Ba3 S3 78.55(4) . 7_544 ?
S4 Ba3 S4 123.99(3) . 16_657 ?
F1 Ba3 Ba1 101.33(6) . 9_667 ?
F1 Ba3 Ba1 99.47(5) 6_554 9_667 ?
F1 Ba3 Ba1 34.91(6) 11_667 9_667 ?
F1 Ba3 Ba3 38.02(5) 6_554 11_667 ?
F1 Ba3 Ba3 77.36(5) 6_554 16_657 ?
F1 Ba3 Ba3 36.34(6) 11_667 11_667 ?
F1 Ba3 Ba3 40.41(6) 11_667 16_657 ?
F1 Ba3 Ba3 37.05(6) . 16_657 ?
F1 Ba3 Ba3 79.08(6) . 11_667 ?
F1 Ba3 Ga1 103.87(5) 6_554 4_454 ?
F1 Ba3 Ga1 174.04(6) 11_667 4_454 ?
F1 Ba3 Ga1 105.25(6) . 4_454 ?
F1 Ba3 S1 141.48(6) 6_554 16_657 ?
F1 Ba3 S1 145.05(6) 11_667 4_454 ?
F1 Ba3 S1 80.79(6) . 4_454 ?
F1 Ba3 S1 134.06(6) . 16_657 ?
F1 Ba3 S1 120.51(6) 6_554 4_454 ?
F1 Ba3 S1 85.83(7) 11_667 16_657 ?
F1 Ba3 S3 70.47(6) 6_554 7_544 ?
F1 Ba3 S3 137.10(6) 11_667 7_544 ?
F1 Ba3 S3 106.68(6) . 7_544 ?
F1 Ba3 S4 131.68(6) . . ?
F1 Ba3 S4 68.94(6) . 16_657 ?
F1 Ba3 S4 67.29(6) 11_667 16_657 ?
F1 Ba3 S4 69.38(6) 6_554 . ?
F1 Ba3 S4 72.24(6) 11_667 . ?
F1 Ba3 S4 125.89(6) 6_554 16_657 ?
F1 Ba3 F1 70.17(9) 11_667 6_554 ?
F1 Ba3 F1 73.04(9) . 11_667 ?
F1 Ba3 F1 67.83(10) . 6_554 ?
Ba1 Ba4 Ba1 94.062(16) 16_657 9_667 ?
Ba1 Ba4 Ba2 154.368(10) 9_667 3 ?
Ba1 Ba4 Ba2 61.800(8) 9_667 2_565 ?
Ba1 Ba4 Ba2 62.53(2) 16_657 3 ?
Ba1 Ba4 Ba2 60.24(3) 16_657 2_565 ?
Ba2 Ba4 Ba2 109.438(11) 3 2_565 ?
Ga1 Ba4 Ba1 121.77(2) 3 16_657 ?
Ga1 Ba4 Ba1 117.17(3) 3 9_667 ?
Ga1 Ba4 Ba2 91.569(19) 3 2_565 ?
Ga1 Ba4 Ba2 85.86(4) 3 3 ?
S2 Ba4 Ba1 151.73(3) 3 9_667 ?
S2 Ba4 Ba1 92.93(2) 3 16_657 ?
S2 Ba4 Ba2 47.83(3) 3 3 ?
S2 Ba4 Ba2 98.82(2) 3 2_565 ?
S2 Ba4 Ga1 38.40(3) 3 3 ?
S2 Ba4 S3 79.13(3) 3 6_564 ?
S2 Ba4 S4 73.09(3) 3 3 ?
S2 Ba4 S4 142.03(3) 3 . ?
S3 Ba4 Ba1 119.97(2) 6_564 9_667 ?
S3 Ba4 Ba1 120.03(4) 6_564 16_657 ?
S3 Ba4 Ba2 177.91(2) 6_564 2_565 ?
S3 Ba4 Ba2 69.47(2) 6_564 3 ?
S3 Ba4 Ga1 86.59(3) 6_564 3 ?
S4 Ba4 Ba1 156.66(2) 3 16_657 ?
S4 Ba4 Ba1 90.45(3) 3 9_667 ?
S4 Ba4 Ba1 64.92(3) . 9_667 ?
S4 Ba4 Ba1 92.40(3) . 16_657 ?
S4 Ba4 Ba2 102.65(3) 3 2_565 ?
S4 Ba4 Ba2 103.56(4) . 3 ?
S4 Ba4 Ba2 115.18(4) 3 3 ?
S4 Ba4 Ba2 116.29(2) . 2_565 ?
S4 Ba4 Ga1 144.37(3) . 3 ?
S4 Ba4 Ga1 37.93(3) 3 3 ?
S4 Ba4 S3 76.46(4) 3 6_564 ?
S4 Ba4 S3 65.79(3) . 6_564 ?
S4 Ba4 S4 110.18(3) . 3 ?
F2 Ba4 Ba1 117.89(6) . 9_667 ?
F2 Ba4 Ba1 37.32(6) . 16_657 ?
F2 Ba4 Ba1 36.04(6) 3 9_667 ?
F2 Ba4 Ba1 92.68(7) 3 16_657 ?
F2 Ba4 Ba2 36.78(6) . 3 ?
F2 Ba4 Ba2 145.48(6) 3 3 ?
F2 Ba4 Ba2 36.74(6) 3 2_565 ?
F2 Ba4 Ba2 97.33(6) . 2_565 ?
F2 Ba4 Ga1 121.43(6) . 3 ?
F2 Ba4 Ga1 88.21(7) 3 3 ?
F2 Ba4 S2 116.29(6) 3 3 ?
F2 Ba4 S2 83.07(6) . 3 ?
F2 Ba4 S3 144.03(6) 3 6_564 ?
F2 Ba4 S3 82.82(6) . 6_564 ?
F2 Ba4 S4 77.70(7) 3 3 ?
F2 Ba4 S4 150.82(6) . 3 ?
F2 Ba4 S4 100.96(6) 3 . ?
F2 Ba4 S4 78.75(7) . . ?
F2 Ba4 F2 129.16(7) . 3 ?
F2 Ba4 F3 71.96(8) . 2_565 ?
F2 Ba4 F3 69.30(8) 3 2_565 ?
F3 Ba4 Ba1 92.73(6) 2_565 9_667 ?
F3 Ba4 Ba1 40.78(6) 2_565 16_657 ?
F3 Ba4 Ba2 33.05(6) 2_565 2_565 ?
F3 Ba4 Ba2 76.45(6) 2_565 3 ?
F3 Ba4 Ga1 87.15(6) 2_565 3 ?
F3 Ba4 S2 75.15(6) 2_565 3 ?
F3 Ba4 S3 145.69(6) 2_565 6_564 ?
F3 Ba4 S4 116.20(6) 2_565 3 ?
F3 Ba4 S4 128.37(6) 2_565 . ?
Ba1 Ga1 Ba3 128.57(2) 7_544 3 ?
Ba1 Ga1 Ba4 80.60(3) 7_544 4_454 ?
Ba3 Ga1 Ba4 139.15(2) 3 4_454 ?
S1 Ga1 Ba1 67.65(4) . 7_544 ?
S1 Ga1 Ba3 65.44(4) . 3 ?
S1 Ga1 Ba4 147.63(4) . 4_454 ?
S1 Ga1 S2 107.63(5) . . ?
S1 Ga1 S4 105.89(5) . . ?
S2 Ga1 Ba1 62.95(4) . 7_544 ?
S2 Ga1 Ba3 153.03(4) . 3 ?
S2 Ga1 Ba4 60.13(4) . 4_454 ?
S3 Ga1 Ba1 168.70(4) 6_564 7_544 ?
S3 Ga1 Ba3 62.08(4) 6_564 3 ?
S3 Ga1 Ba4 92.49(4) 6_564 4_454 ?
S3 Ga1 S1 119.85(6) 6_564 . ?
S3 Ga1 S2 105.85(5) 6_564 . ?
S3 Ga1 S4 103.57(5) 6_564 . ?
S4 Ga1 Ba1 81.05(4) . 7_544 ?
S4 Ga1 Ba3 92.38(4) . 3 ?
S4 Ga1 Ba4 61.31(4) . 4_454 ?
S4 Ga1 S2 114.39(5) . . ?
Ba1 S1 Ba1 135.66(4) . 7_544 ?
Ba1 S1 Ba3 122.48(4) . 11_667 ?
Ba1 S1 Ba3 80.96(3) . 3 ?
Ba3 S1 Ba1 143.22(4) 3 7_544 ?
Ba3 S1 Ba1 78.18(4) 11_667 7_544 ?
Ba3 S1 Ba3 83.48(3) 11_667 3 ?
Ga1 S1 Ba1 133.53(5) . . ?
Ga1 S1 Ba1 73.58(4) . 7_544 ?
Ga1 S1 Ba3 94.80(4) . 11_667 ?
Ga1 S1 Ba3 76.55(5) . 3 ?
Ba1 S2 Ba2 94.07(3) 7_544 . ?
Ba1 S2 Ba2 167.89(4) 7_544 15_566 ?
Ba1 S2 Ba2 86.63(3) 7_544 12_767 ?
Ba1 S2 Ba4 92.62(3) 7_544 4_454 ?
Ba2 S2 Ba2 90.09(3) 12_767 15_566 ?
Ba2 S2 Ba2 98.62(3) 12_767 . ?
Ba2 S2 Ba2 97.95(3) . 15_566 ?
Ba4 S2 Ba2 176.60(4) 4_454 12_767 ?
Ba4 S2 Ba2 89.96(3) 4_454 15_566 ?
Ba4 S2 Ba2 84.74(3) 4_454 . ?
Ga1 S2 Ba1 77.11(3) . 7_544 ?
Ga1 S2 Ba2 95.13(4) . 12_767 ?
Ga1 S2 Ba2 91.59(4) . 15_566 ?
Ga1 S2 Ba2 163.21(5) . . ?
Ga1 S2 Ba4 81.47(4) . 4_454 ?
Ba1 S3 Ba2 86.75(4) . 12_767 ?
Ba1 S3 Ba3 91.65(4) . 8_454 ?
Ba1 S3 Ba4 94.76(4) . 6_564 ?
Ba2 S3 Ba3 147.55(5) 12_767 8_454 ?
Ba2 S3 Ba4 126.21(4) 12_767 6_564 ?
Ba3 S3 Ba4 86.24(3) 8_454 6_564 ?
Ga1 S3 Ba1 167.06(6) 6_564 . ?
Ga1 S3 Ba2 94.38(5) 6_564 12_767 ?
Ga1 S3 Ba3 80.47(5) 6_564 8_454 ?
Ga1 S3 Ba4 94.95(4) 6_564 6_564 ?
Ba3 S4 Ba3 78.24(3) . 11_667 ?
Ba3 S4 Ba4 120.89(4) . . ?
Ba3 S4 Ba4 87.74(4) . 4_454 ?
Ba4 S4 Ba3 123.01(5) . 11_667 ?
Ba4 S4 Ba3 150.54(4) 4_454 11_667 ?
Ba4 S4 Ba4 86.43(4) . 4_454 ?
Ga1 S4 Ba3 140.91(5) . . ?
Ga1 S4 Ba3 93.89(4) . 11_667 ?
Ga1 S4 Ba4 80.76(4) . 4_454 ?
Ga1 S4 Ba4 95.69(4) . . ?
Ba1 F1 Ba3 114.03(9) 4_454 6_554 ?
Ba1 F1 Ba3 109.76(10) 4_454 16_657 ?
Ba3 F1 Ba1 112.96(9) . 4_454 ?
Ba3 F1 Ba3 111.04(9) . 6_554 ?
Ba3 F1 Ba3 106.60(9) . 16_657 ?
Ba3 F1 Ba3 101.57(8) 16_657 6_554 ?
Ba1 F2 Ba2 110.92(9) 16_657 3 ?
Ba1 F2 Ba4 107.50(9) 16_657 4_454 ?
Ba4 F2 Ba1 105.40(9) . 16_657 ?
Ba4 F2 Ba2 108.31(9) 4_454 3 ?
Ba4 F2 Ba2 108.67(9) . 3 ?
Ba4 F2 Ba4 116.01(10) . 4_454 ?
Ba2 F3 Ba1 106.58(9) . 15_566 ?
Ba2 F3 Ba1 119.30(9) 9_666 15_566 ?
Ba2 F3 Ba2 100.87(9) . 9_666 ?
Ba2 F3 Ba4 112.75(9) . 2_564 ?
Ba4 F3 Ba1 100.05(8) 2_564 15_566 ?
Ba4 F3 Ba2 117.32(10) 2_564 9_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
