# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_cj-b0506-102
_database_code_depnum_ccdc_archive 'CCDC 2321770'
loop_
_audit_author_name
_audit_author_address
'Jin Chen'
;Fujian Normal University
China
;
_audit_update_record             
;
2023-12-26 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2022-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba2 F6 Ga2 I O7 P'
_chemical_formula_sum            'Ba2 F6 Ga2 I O7 P'
_chemical_formula_weight         797.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ba2Ga2F6(IO3)(PO4)
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.1525(5)
_cell_length_b                   19.8591(17)
_cell_length_c                   10.2293(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.095(9)
_cell_angle_gamma                90
_cell_volume                     1046.51(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3077
_cell_measurement_temperature    291.4(7)
_cell_measurement_theta_max      29.6430
_cell_measurement_theta_min      2.1920
_shelx_estimated_absorpt_T_max   0.201
_shelx_estimated_absorpt_T_min   0.164
_exptl_absorpt_coefficient_mu    15.739
_exptl_absorpt_correction_T_max  0.236
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 3 14 0.0846
3 -4 13 0.0826
-4 16 -8 0.0792
6 -5 7 0.0819
6 -15 4 0.0794
7 4 5 0.0852
-7 10 -1 0.0776
7 1 -6 0.0727
7 10 -2 0.0795
0 21 10 0.0813
-7 -1 6 0.0792
-7 -10 2 0.0846
-3 9 12 0.0818
-6 -6 9 0.0760
5 3 -10 0.0798
2 22 -8 0.0789
-2 -22 8 0.0825
1 7 -14 0.0899
1 25 -6 0.0796
2 18 10 0.0824
2 -23 8 0.0757
-3 14 -11 0.0784
-2 27 0 0.0777
-5 17 -3 0.0789
4 -23 0 0.0804
-6 4 -8 0.0840
-7 -3 -5 0.0862
7 -4 -2 0.0711
-5 10 9 0.0776
-2 -22 -8 0.0776
-4 -11 11 0.0776
4 23 -3 0.0826
4 11 -11 0.0760
-4 -20 5 0.0854

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.2903 3.3346 14.0391 -0.6731 0.2363 0.7008
2.8855 -4.0779 12.9586 -0.8651 0.0209 0.5011
-4.3266 16.4471 -7.7441 0.9585 0.2849 0.0089
6.0430 -4.5392 7.4365 -0.7659 -0.5283 0.3665
5.6901 -15.4414 3.9480 -0.8203 -0.5647 -0.0902
6.5882 3.9642 5.4815 -0.5097 -0.6675 0.5428
-6.7897 9.6552 -1.0803 0.6080 0.7939 0.0090
6.6538 0.7480 -6.0252 -0.0253 -0.9996 -0.0092
6.6940 10.4869 -1.6955 -0.0217 -0.8982 0.4390
-0.3996 20.7308 9.6805 0.0094 0.2894 0.9572
-6.6538 -0.7480 6.0252 0.0253 0.9996 0.0092
-6.7065 -10.3215 1.7816 0.0218 0.9019 -0.4313
-3.4065 8.6742 12.0590 -0.2223 0.7526 0.6199
-5.5864 -6.0757 8.8724 -0.2849 0.9585 0.0092
5.3448 3.3567 -9.8078 0.2822 -0.9504 -0.1307
2.4362 21.8724 -7.6622 0.7347 -0.5617 0.3803
-2.4382 -21.9136 7.6280 -0.7339 0.5611 -0.3829
1.3795 6.9982 -13.7376 0.7533 -0.5777 -0.3144
0.5694 25.2814 -6.0937 0.8280 -0.2913 0.4791
1.6039 18.3839 10.3423 -0.1755 0.0640 0.9824
1.8823 -22.6398 7.5402 -0.9630 0.0238 -0.2684
-2.6139 13.8254 -11.3158 0.9878 -0.0252 -0.1537
-1.9815 26.9369 0.2695 0.6838 0.2046 0.7004
-5.4894 17.1401 -3.1823 0.8107 0.5587 0.1750
4.3029 -22.5726 -0.0307 -0.7154 -0.4937 -0.4945
-6.0159 3.8199 -7.6231 0.7576 0.5209 -0.3933
-6.6595 -3.1411 -5.2873 0.5221 0.6804 -0.5142
7.0978 -4.2710 -2.4431 -0.3329 -0.9429 0.0093
-4.9004 10.4045 9.3905 0.0209 0.8583 0.5128
-1.5475 -21.8704 -8.4066 0.0013 -0.0092 -1.0000
-4.0001 -11.1903 10.7059 -0.5671 0.8236 -0.0090
4.0733 22.6148 -2.7206 0.4288 -0.6245 0.6528
4.0001 11.1903 -10.7059 0.5671 -0.8236 0.0090
-4.2591 -20.4617 5.1669 -0.4906 0.7138 -0.4999

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6059
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.051
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.4(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  16.00   1.00    3.23    --  -10.61 -57.00   0.00   91
  2  ω    -60.00  37.00   1.00    3.23    --   11.00 -57.00 150.00   97
  3  ω    -12.00  78.00   1.00    3.23    --   11.00  57.00 -60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0502882000
_diffrn_orient_matrix_UB_12      0.0221730000
_diffrn_orient_matrix_UB_13      -0.0485871000
_diffrn_orient_matrix_UB_21      -0.1240716000
_diffrn_orient_matrix_UB_22      -0.0018195000
_diffrn_orient_matrix_UB_23      0.0286681000
_diffrn_orient_matrix_UB_31      0.0320092000
_diffrn_orient_matrix_UB_32      0.0279521000
_diffrn_orient_matrix_UB_33      0.0403374000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1651
_reflns_number_total             1926
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.645
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.276
_refine_ls_extinction_coef       0.00181(12)
_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   1.035
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.035
_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)+(0.0253P)²+1.7876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0670
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.21766(9) 0.11495(2) 0.53745(5) 0.01447(16) Uani 1 1 d . . . . .
Ba2 Ba 0.77032(9) 0.27634(2) 0.34356(5) 0.01231(16) Uani 1 1 d . . . . .
Ga1 Ga 0.24833(16) 0.53360(4) 0.69706(10) 0.0097(2) Uani 1 1 d . . . . .
Ga2 Ga 0.24177(16) 0.28563(4) 0.62583(9) 0.0098(2) Uani 1 1 d . . . . .
I1 I 0.75316(10) 0.43813(2) 0.77277(6) 0.01293(17) Uani 1 1 d . . . . .
P1 P 0.2783(4) 0.41912(9) 0.4728(2) 0.0087(5) Uani 1 1 d . . . . .
O1 O 0.6977(11) 0.3900(3) 0.9160(6) 0.0190(14) Uani 1 1 d . . . . .
O2 O 1.0528(10) 0.4772(2) 0.8332(6) 0.0139(13) Uani 1 1 d . . . . .
O3 O 0.5423(10) 0.5094(2) 0.8168(6) 0.0121(13) Uani 1 1 d . . . . .
O4 O 0.5378(10) 0.4074(2) 0.4061(6) 0.0122(13) Uani 1 1 d . . . . .
O5 O 0.1439(10) 0.3525(2) 0.4993(6) 0.0130(13) Uani 1 1 d . . . . .
O6 O 0.0965(10) 0.4615(2) 0.3863(6) 0.0124(13) Uani 1 1 d . . . . .
O7 O 0.3324(10) 0.4552(2) 0.6023(6) 0.0128(13) Uani 1 1 d . . . . .
F1 F 0.0776(9) 0.3291(2) 0.7680(5) 0.0185(11) Uani 1 1 d . . . . .
F2 F 0.5554(9) 0.3211(2) 0.6793(5) 0.0183(12) Uani 1 1 d . . . . .
F3 F 0.2994(9) 0.2071(2) 0.7335(5) 0.0169(11) Uani 1 1 d . . . . .
F4 F -0.0601(9) 0.23588(19) 0.5783(5) 0.0143(11) Uani 1 1 d . . . . .
F5 F 0.4010(9) 0.2344(2) 0.4929(5) 0.0169(11) Uani 1 1 d . . . . .
F6 F 0.1837(9) 0.6085(2) 0.8003(5) 0.0175(11) 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 4.3981(7) 1_455 ?
Ba1 Ga2 3.5097(10) . ?
Ba1 I1 3.7313(8) 4_465 ?
Ba1 O1 2.790(6) 4_565 ?
Ba1 O1 2.933(6) 4_465 ?
Ba1 O2 2.892(5) 4_465 ?
Ba1 O3 2.841(5) 2_646 ?
Ba1 F1 3.046(5) 4_565 ?
Ba1 F3 2.741(5) . ?
Ba1 F4 2.831(4) . ?
Ba1 F5 2.597(4) . ?
Ba1 F6 2.679(5) 2_546 ?
Ba2 Ga2 3.6959(10) 4_565 ?
Ba2 Ga2 3.5472(11) 4_665 ?
Ba2 O4 2.941(5) . ?
Ba2 O5 2.900(5) 1_655 ?
Ba2 F1 2.746(5) 4_665 ?
Ba2 F2 2.779(4) 4_565 ?
Ba2 F3 2.676(4) 4_565 ?
Ba2 F3 2.988(5) 4_665 ?
Ba2 F4 2.663(5) 1_655 ?
Ba2 F4 2.877(5) 4_665 ?
Ba2 F5 2.600(5) . ?
Ba2 F6 2.731(5) 3_666 ?
Ga1 O2 2.065(6) 1_455 ?
Ga1 O3 1.988(5) . ?
Ga1 O4 1.935(6) 3_666 ?
Ga1 O6 1.959(5) 3_566 ?
Ga1 O7 1.890(5) . ?
Ga1 F6 1.859(5) . ?
Ga2 O5 1.915(5) . ?
Ga2 F1 1.904(5) . ?
Ga2 F2 1.836(4) . ?
Ga2 F3 1.930(4) . ?
Ga2 F4 1.898(4) . ?
Ga2 F5 1.897(5) . ?
I1 O1 1.777(6) . ?
I1 O2 1.825(5) . ?
I1 O3 1.845(5) . ?
P1 O4 1.531(6) . ?
P1 O5 1.520(6) . ?
P1 O6 1.528(5) . ?
P1 O7 1.527(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
Ga2 Ba1 Ba2 55.114(18) . 1_455 ?
Ga2 Ba1 I1 118.61(2) . 4_465 ?
I1 Ba1 Ba2 63.597(13) 4_465 1_455 ?
O1 Ba1 Ba2 106.63(12) 4_565 1_455 ?
O1 Ba1 Ba2 50.72(11) 4_465 1_455 ?
O1 Ba1 Ga2 99.73(10) 4_465 . ?
O1 Ba1 Ga2 96.97(11) 4_565 . ?
O1 Ba1 I1 103.22(12) 4_565 4_465 ?
O1 Ba1 I1 27.78(12) 4_465 4_465 ?
O1 Ba1 O1 128.4(2) 4_565 4_465 ?
O1 Ba1 O2 84.65(16) 4_565 4_465 ?
O1 Ba1 O3 80.04(17) 4_565 2_646 ?
O1 Ba1 F1 78.85(16) 4_565 4_565 ?
O1 Ba1 F1 55.27(16) 4_465 4_565 ?
O1 Ba1 F4 123.40(15) 4_565 . ?
O2 Ba1 Ba2 89.48(10) 4_465 1_455 ?
O2 Ba1 Ga2 143.65(10) 4_465 . ?
O2 Ba1 I1 28.56(10) 4_465 4_465 ?
O2 Ba1 O1 54.52(15) 4_465 4_465 ?
O2 Ba1 F1 61.02(13) 4_465 4_565 ?
O3 Ba1 Ba2 173.30(12) 2_646 1_455 ?
O3 Ba1 Ga2 124.35(11) 2_646 . ?
O3 Ba1 I1 116.05(10) 2_646 4_465 ?
O3 Ba1 O1 125.61(15) 2_646 4_465 ?
O3 Ba1 O2 91.80(15) 2_646 4_465 ?
O3 Ba1 F1 146.83(15) 2_646 4_565 ?
F1 Ba1 Ba2 38.10(9) 4_565 1_455 ?
F1 Ba1 Ga2 83.55(8) 4_565 . ?
F1 Ba1 I1 46.26(8) 4_565 4_465 ?
F3 Ba1 Ba2 85.15(9) . 1_455 ?
F3 Ba1 Ga2 33.15(9) . . ?
F3 Ba1 I1 143.80(9) . 4_465 ?
F3 Ba1 O1 117.30(15) . 4_465 ?
F3 Ba1 O1 102.95(15) . 4_565 ?
F3 Ba1 O2 171.70(14) . 4_465 ?
F3 Ba1 O3 92.81(14) . 2_646 ?
F3 Ba1 F1 116.70(12) . 4_565 ?
F3 Ba1 F4 52.91(13) . . ?
F4 Ba1 Ba2 35.53(10) . 1_455 ?
F4 Ba1 Ga2 32.66(8) . . ?
F4 Ba1 I1 91.59(9) . 4_465 ?
F4 Ba1 O1 68.33(13) . 4_465 ?
F4 Ba1 O2 120.06(13) . 4_465 ?
F4 Ba1 O3 139.86(16) . 2_646 ?
F4 Ba1 F1 73.29(13) . 4_565 ?
F5 Ba1 Ba2 56.25(10) . 1_455 ?
F5 Ba1 Ga2 31.98(11) . . ?
F5 Ba1 I1 111.17(11) . 4_465 ?
F5 Ba1 O1 68.02(15) . 4_565 ?
F5 Ba1 O1 106.77(15) . 4_465 ?
F5 Ba1 O2 123.62(16) . 4_465 ?
F5 Ba1 O3 127.57(14) . 2_646 ?
F5 Ba1 F1 65.72(14) . 4_565 ?
F5 Ba1 F3 57.82(15) . . ?
F5 Ba1 F4 55.77(14) . . ?
F5 Ba1 F6 116.09(14) . 2_546 ?
F6 Ba1 Ba2 84.83(10) 2_546 1_455 ?
F6 Ba1 Ga2 84.85(9) 2_546 . ?
F6 Ba1 I1 86.80(10) 2_546 4_465 ?
F6 Ba1 O1 167.21(16) 2_546 4_565 ?
F6 Ba1 O1 63.33(17) 2_546 4_465 ?
F6 Ba1 O2 101.42(15) 2_546 4_465 ?
F6 Ba1 O3 88.46(15) 2_546 2_646 ?
F6 Ba1 F1 113.93(14) 2_546 4_565 ?
F6 Ba1 F3 71.83(14) 2_546 . ?
F6 Ba1 F4 63.29(13) 2_546 . ?
Ga2 Ba2 Ga2 90.67(2) 4_665 4_565 ?
O4 Ba2 Ga2 136.92(11) . 4_665 ?
O4 Ba2 Ga2 97.32(10) . 4_565 ?
O4 Ba2 F3 111.27(13) . 4_665 ?
O5 Ba2 Ga2 168.01(10) 1_655 4_565 ?
O5 Ba2 Ga2 94.04(12) 1_655 4_665 ?
O5 Ba2 O4 71.80(14) 1_655 . ?
O5 Ba2 F3 63.17(15) 1_655 4_665 ?
F1 Ba2 Ga2 89.91(10) 4_665 4_565 ?
F1 Ba2 Ga2 32.12(11) 4_665 4_665 ?
F1 Ba2 O4 167.41(15) 4_665 . ?
F1 Ba2 O5 99.92(14) 4_665 1_655 ?
F1 Ba2 F2 61.57(13) 4_665 4_565 ?
F1 Ba2 F3 56.14(13) 4_665 4_665 ?
F1 Ba2 F4 58.86(13) 4_665 4_665 ?
F2 Ba2 Ga2 69.42(10) 4_565 4_665 ?
F2 Ba2 Ga2 28.74(9) 4_565 4_565 ?
F2 Ba2 O4 126.04(13) 4_565 . ?
F2 Ba2 O5 161.41(14) 4_565 1_655 ?
F2 Ba2 F3 101.82(13) 4_565 4_665 ?
F2 Ba2 F4 59.70(14) 4_565 4_665 ?
F3 Ba2 Ga2 118.47(9) 4_665 4_565 ?
F3 Ba2 Ga2 30.19(9) 4_565 4_565 ?
F3 Ba2 Ga2 32.95(8) 4_665 4_665 ?
F3 Ba2 Ga2 113.88(11) 4_565 4_665 ?
F3 Ba2 O4 67.21(14) 4_565 . ?
F3 Ba2 O5 138.92(14) 4_565 1_655 ?
F3 Ba2 F1 119.91(14) 4_565 4_665 ?
F3 Ba2 F2 58.90(13) 4_565 4_565 ?
F3 Ba2 F3 130.87(19) 4_565 4_665 ?
F3 Ba2 F4 84.42(14) 4_565 4_665 ?
F3 Ba2 F6 75.96(14) 4_565 3_666 ?
F4 Ba2 Ga2 68.72(9) 4_665 4_565 ?
F4 Ba2 Ga2 131.92(9) 1_655 4_565 ?
F4 Ba2 Ga2 32.28(8) 4_665 4_665 ?
F4 Ba2 Ga2 104.16(11) 1_655 4_665 ?
F4 Ba2 O4 114.34(14) 4_665 . ?
F4 Ba2 O4 101.47(15) 1_655 . ?
F4 Ba2 O5 57.28(14) 1_655 1_655 ?
F4 Ba2 O5 110.59(15) 4_665 1_655 ?
F4 Ba2 F1 80.95(15) 1_655 4_665 ?
F4 Ba2 F2 117.09(13) 1_655 4_565 ?
F4 Ba2 F3 50.06(12) 4_665 4_665 ?
F4 Ba2 F3 134.09(15) 1_655 4_565 ?
F4 Ba2 F3 95.00(14) 1_655 4_665 ?
F4 Ba2 F4 136.43(15) 1_655 4_665 ?
F4 Ba2 F6 135.05(13) 1_655 3_666 ?
F5 Ba2 Ga2 140.85(9) . 4_665 ?
F5 Ba2 Ga2 73.03(11) . 4_565 ?
F5 Ba2 O4 81.37(14) . . ?
F5 Ba2 O5 109.27(16) . 1_655 ?
F5 Ba2 F1 110.71(14) . 4_665 ?
F5 Ba2 F2 81.06(15) . 4_565 ?
F5 Ba2 F3 160.09(14) . 4_665 ?
F5 Ba2 F3 67.58(15) . 4_565 ?
F5 Ba2 F4 66.74(14) . 1_655 ?
F5 Ba2 F4 140.00(14) . 4_665 ?
F5 Ba2 F6 131.03(14) . 3_666 ?
F6 Ba2 Ga2 83.38(10) 3_666 4_665 ?
F6 Ba2 Ga2 91.41(10) 3_666 4_565 ?
F6 Ba2 O4 54.29(15) 3_666 . ?
F6 Ba2 O5 78.22(14) 3_666 1_655 ?
F6 Ba2 F1 115.49(15) 3_666 4_665 ?
F6 Ba2 F2 107.12(14) 3_666 4_565 ?
F6 Ba2 F3 67.38(13) 3_666 4_665 ?
F6 Ba2 F4 62.06(13) 3_666 4_665 ?
O2 Ga1 Ba2 126.98(15) 1_455 3_666 ?
O3 Ga1 Ba2 108.95(14) . 3_666 ?
O3 Ga1 O2 80.2(2) . 1_455 ?
O4 Ga1 Ba2 49.62(15) 3_666 3_666 ?
O4 Ga1 O2 170.6(2) 3_666 1_455 ?
O4 Ga1 O3 92.7(2) 3_666 . ?
O4 Ga1 O6 104.7(2) 3_666 3_566 ?
O6 Ga1 Ba2 83.22(15) 3_566 3_666 ?
O6 Ga1 O2 82.6(2) 3_566 1_455 ?
O6 Ga1 O3 162.6(2) 3_566 . ?
O7 Ga1 Ba2 140.23(19) . 3_666 ?
O7 Ga1 O2 91.0(2) . 1_455 ?
O7 Ga1 O3 86.4(2) . . ?
O7 Ga1 O4 94.6(2) . 3_666 ?
O7 Ga1 O6 91.9(2) . 3_566 ?
F6 Ga1 Ba2 42.43(15) . 3_666 ?
F6 Ga1 O2 87.5(2) . 1_455 ?
F6 Ga1 O3 89.2(2) . . ?
F6 Ga1 O4 86.3(2) . 3_666 ?
F6 Ga1 O6 92.1(2) . 3_566 ?
F6 Ga1 O7 175.6(2) . . ?
Ba1 Ga2 Ba2 74.593(19) . 1_455 ?
Ba1 Ga2 Ba2 78.78(2) . 4_466 ?
Ba1 Ga2 Ba2 81.70(2) . 4_566 ?
Ba2 Ga2 Ba2 155.30(3) 4_566 1_455 ?
Ba2 Ga2 Ba2 91.44(2) 4_466 1_455 ?
Ba2 Ga2 Ba2 90.67(3) 4_466 4_566 ?
O5 Ga2 Ba1 119.20(16) . . ?
O5 Ga2 Ba2 49.76(15) . 1_455 ?
O5 Ga2 Ba2 145.04(16) . 4_566 ?
O5 Ga2 Ba2 119.36(18) . 4_466 ?
O5 Ga2 F3 169.1(2) . . ?
F1 Ga2 Ba1 128.39(14) . . ?
F1 Ga2 Ba2 91.37(14) . 4_566 ?
F1 Ga2 Ba2 50.07(14) . 4_466 ?
F1 Ga2 Ba2 108.69(14) . 1_455 ?
F1 Ga2 O5 95.0(2) . . ?
F1 Ga2 F3 89.8(2) . . ?
F2 Ga2 Ba1 118.25(14) . . ?
F2 Ga2 Ba2 143.44(16) . 1_455 ?
F2 Ga2 Ba2 46.69(14) . 4_566 ?
F2 Ga2 Ba2 123.74(17) . 4_466 ?
F2 Ga2 O5 98.9(2) . . ?
F2 Ga2 F1 90.0(2) . . ?
F2 Ga2 F3 90.86(19) . . ?
F2 Ga2 F4 171.08(18) . . ?
F2 Ga2 F5 91.7(2) . . ?
F3 Ga2 Ba1 50.97(14) . . ?
F3 Ga2 Ba2 57.38(15) . 4_466 ?
F3 Ga2 Ba2 119.41(13) . 1_455 ?
F3 Ga2 Ba2 44.21(13) . 4_566 ?
F4 Ga2 Ba1 53.59(13) . . ?
F4 Ga2 Ba2 42.27(15) . 1_455 ?
F4 Ga2 Ba2 124.88(13) . 4_566 ?
F4 Ga2 Ba2 54.03(16) . 4_466 ?
F4 Ga2 O5 89.1(2) . . ?
F4 Ga2 F1 93.3(2) . . ?
F4 Ga2 F3 80.89(18) . . ?
F5 Ga2 Ba1 46.47(14) . . ?
F5 Ga2 Ba2 85.97(15) . 4_566 ?
F5 Ga2 Ba2 72.76(15) . 1_455 ?
F5 Ga2 Ba2 125.08(14) . 4_466 ?
F5 Ga2 O5 89.9(2) . . ?
F5 Ga2 F1 174.5(2) . . ?
F5 Ga2 F3 84.9(2) . . ?
F5 Ga2 F4 84.3(2) . . ?
O1 I1 Ba1 50.27(18) . 4_666 ?
O1 I1 O2 95.6(3) . . ?
O1 I1 O3 96.1(3) . . ?
O2 I1 Ba1 49.25(17) . 4_666 ?
O2 I1 O3 95.1(2) . . ?
O3 I1 Ba1 114.34(17) . 4_666 ?
O5 P1 O4 110.6(3) . . ?
O5 P1 O6 107.8(3) . . ?
O5 P1 O7 109.2(3) . . ?
O6 P1 O4 110.9(3) . . ?
O7 P1 O4 108.1(3) . . ?
O7 P1 O6 110.1(3) . . ?
Ba1 O1 Ba1 128.4(2) 4_566 4_666 ?
I1 O1 Ba1 123.0(3) . 4_566 ?
I1 O1 Ba1 102.0(2) . 4_666 ?
Ga1 O2 Ba1 133.6(2) 1_655 4_666 ?
I1 O2 Ba1 102.2(2) . 4_666 ?
I1 O2 Ga1 115.0(3) . 1_655 ?
Ga1 O3 Ba1 117.6(2) . 2_656 ?
I1 O3 Ba1 116.2(2) . 2_656 ?
I1 O3 Ga1 118.7(3) . . ?
Ga1 O4 Ba2 100.3(2) 3_666 . ?
P1 O4 Ba2 126.5(3) . . ?
P1 O4 Ga1 131.5(3) . 3_666 ?
Ga2 O5 Ba2 99.96(19) . 1_455 ?
P1 O5 Ba2 131.0(3) . 1_455 ?
P1 O5 Ga2 127.5(3) . . ?
P1 O6 Ga1 145.1(3) . 3_566 ?
P1 O7 Ga1 142.4(3) . . ?
Ba2 F1 Ba1 98.69(16) 4_466 4_566 ?
Ga2 F1 Ba1 139.1(2) . 4_566 ?
Ga2 F1 Ba2 97.81(16) . 4_466 ?
Ga2 F2 Ba2 104.58(18) . 4_566 ?
Ba1 F3 Ba2 102.76(13) . 4_466 ?
Ba2 F3 Ba1 121.04(17) 4_566 . ?
Ba2 F3 Ba2 130.87(19) 4_566 4_466 ?
Ga2 F3 Ba1 95.88(19) . . ?
Ga2 F3 Ba2 89.67(16) . 4_466 ?
Ga2 F3 Ba2 105.60(18) . 4_566 ?
Ba1 F4 Ba2 103.36(14) . 4_466 ?
Ba2 F4 Ba1 106.32(17) 1_455 . ?
Ba2 F4 Ba2 140.84(18) 1_455 4_466 ?
Ga2 F4 Ba1 93.75(17) . . ?
Ga2 F4 Ba2 93.69(18) . 4_466 ?
Ga2 F4 Ba2 109.1(2) . 1_455 ?
Ba1 F5 Ba2 131.95(18) . . ?
Ga2 F5 Ba1 101.6(2) . . ?
Ga2 F5 Ba2 125.50(19) . . ?
Ba1 F6 Ba2 111.71(15) 2_556 3_666 ?
Ga1 F6 Ba1 122.6(2) . 2_556 ?
Ga1 F6 Ba2 110.2(2) . 3_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ba1 Ga2 F2 Ba2 -43.0(2) . . . 4_566 ?
Ba1 Ga2 F4 Ba2 103.67(15) . . . 4_466 ?
Ba1 Ga2 F4 Ba2 -108.7(2) . . . 1_455 ?
Ba1 Ga2 F5 Ba2 -169.7(4) . . . . ?
Ba1 I1 O1 Ba1 153.3(4) 4_666 . . 4_566 ?
Ba1 I1 O2 Ga1 151.6(4) 4_666 . . 1_655 ?
Ba1 I1 O3 Ba1 40.6(3) 4_666 . . 2_656 ?
Ba1 I1 O3 Ga1 -170.3(2) 4_666 . . . ?
Ba2 Ga1 O7 P1 -51.8(7) 3_666 . . . ?
Ba2 Ga1 F6 Ba1 134.7(3) 3_666 . . 2_556 ?
Ba2 Ga2 F2 Ba2 -145.57(11) 1_455 . . 4_566 ?
Ba2 Ga2 F2 Ba2 52.4(2) 4_466 . . 4_566 ?
Ba2 Ga2 F4 Ba1 108.7(2) 1_455 . . . ?
Ba2 Ga2 F4 Ba1 -103.67(15) 4_466 . . . ?
Ba2 Ga2 F4 Ba1 -42.9(2) 4_566 . . . ?
Ba2 Ga2 F4 Ba2 60.78(17) 4_566 . . 4_466 ?
Ba2 Ga2 F4 Ba2 -147.6(2) 1_455 . . 4_466 ?
Ba2 Ga2 F4 Ba2 -151.60(8) 4_566 . . 1_455 ?
Ba2 Ga2 F4 Ba2 147.6(2) 4_466 . . 1_455 ?
Ba2 Ga2 F5 Ba1 -5.6(2) 4_466 . . . ?
Ba2 Ga2 F5 Ba1 -84.90(14) 1_455 . . . ?
Ba2 Ga2 F5 Ba1 82.38(14) 4_566 . . . ?
Ba2 Ga2 F5 Ba2 105.4(2) 1_455 . . . ?
Ba2 Ga2 F5 Ba2 -87.3(2) 4_566 . . . ?
Ba2 Ga2 F5 Ba2 -175.32(13) 4_466 . . . ?
O1 I1 O2 Ba1 21.3(3) . . . 4_666 ?
O1 I1 O2 Ga1 172.9(3) . . . 1_655 ?
O1 I1 O3 Ba1 89.5(3) . . . 2_656 ?
O1 I1 O3 Ga1 -121.3(3) . . . . ?
O2 Ga1 O7 P1 112.4(6) 1_455 . . . ?
O2 Ga1 F6 Ba1 -25.3(3) 1_455 . . 2_556 ?
O2 Ga1 F6 Ba2 -160.0(2) 1_455 . . 3_666 ?
O2 I1 O1 Ba1 132.3(3) . . . 4_566 ?
O2 I1 O1 Ba1 -20.9(2) . . . 4_666 ?
O2 I1 O3 Ba1 -6.7(3) . . . 2_656 ?
O2 I1 O3 Ga1 142.5(3) . . . . ?
O3 Ga1 O7 P1 -167.5(6) . . . . ?
O3 Ga1 F6 Ba1 -105.5(3) . . . 2_556 ?
O3 Ga1 F6 Ba2 119.8(2) . . . 3_666 ?
O3 I1 O1 Ba1 -116.7(2) . . . 4_666 ?
O3 I1 O1 Ba1 36.5(3) . . . 4_566 ?
O3 I1 O2 Ba1 117.9(2) . . . 4_666 ?
O3 I1 O2 Ga1 -90.5(3) . . . 1_655 ?
O4 Ga1 O7 P1 -75.1(6) 3_666 . . . ?
O4 Ga1 F6 Ba1 161.7(3) 3_666 . . 2_556 ?
O4 Ga1 F6 Ba2 27.0(2) 3_666 . . 3_666 ?
O4 P1 O5 Ba2 -91.8(4) . . . 1_455 ?
O4 P1 O5 Ga2 71.2(5) . . . . ?
O4 P1 O6 Ga1 126.0(6) . . . 3_566 ?
O4 P1 O7 Ga1 123.3(6) . . . . ?
O5 Ga2 F2 Ba2 -173.1(2) . . . 4_566 ?
O5 Ga2 F4 Ba1 128.2(2) . . . . ?
O5 Ga2 F4 Ba2 -128.1(2) . . . 4_466 ?
O5 Ga2 F4 Ba2 19.5(2) . . . 1_455 ?
O5 Ga2 F5 Ba1 -132.4(2) . . . . ?
O5 Ga2 F5 Ba2 57.9(3) . . . . ?
O5 P1 O4 Ba2 -2.3(5) . . . . ?
O5 P1 O4 Ga1 159.6(4) . . . 3_666 ?
O5 P1 O6 Ga1 4.7(8) . . . 3_566 ?
O5 P1 O7 Ga1 -116.3(6) . . . . ?
O6 Ga1 O7 P1 29.8(6) 3_566 . . . ?
O6 Ga1 F6 Ba1 57.1(3) 3_566 . . 2_556 ?
O6 Ga1 F6 Ba2 -77.6(2) 3_566 . . 3_666 ?
O6 P1 O4 Ba2 -121.9(3) . . . . ?
O6 P1 O4 Ga1 40.0(5) . . . 3_666 ?
O6 P1 O5 Ba2 29.7(5) . . . 1_455 ?
O6 P1 O5 Ga2 -167.4(4) . . . . ?
O6 P1 O7 Ga1 1.9(7) . . . . ?
O7 P1 O4 Ba2 117.3(3) . . . . ?
O7 P1 O4 Ga1 -80.9(5) . . . 3_666 ?
O7 P1 O5 Ba2 149.3(3) . . . 1_455 ?
O7 P1 O5 Ga2 -47.7(5) . . . . ?
O7 P1 O6 Ga1 -114.4(6) . . . 3_566 ?
F1 Ga2 F2 Ba2 91.9(2) . . . 4_566 ?
F1 Ga2 F4 Ba1 -136.89(17) . . . . ?
F1 Ga2 F4 Ba2 -33.22(17) . . . 4_466 ?
F1 Ga2 F4 Ba2 114.4(2) . . . 1_455 ?
F2 Ga2 F5 Ba1 128.75(19) . . . . ?
F2 Ga2 F5 Ba2 -41.0(3) . . . . ?
F3 Ga2 F2 Ba2 2.1(2) . . . 4_566 ?
F3 Ga2 F4 Ba1 -47.60(18) . . . . ?
F3 Ga2 F4 Ba2 56.07(18) . . . 4_466 ?
F3 Ga2 F4 Ba2 -156.3(2) . . . 1_455 ?
F3 Ga2 F5 Ba1 38.03(18) . . . . ?
F3 Ga2 F5 Ba2 -131.7(3) . . . . ?
F4 Ga2 F5 Ba1 -43.30(18) . . . . ?
F4 Ga2 F5 Ba2 147.0(3) . . . . ?
F5 Ga2 F2 Ba2 -82.9(2) . . . 4_566 ?
F5 Ga2 F4 Ba1 38.15(18) . . . . ?
F5 Ga2 F4 Ba2 -70.6(2) . . . 1_455 ?
F5 Ga2 F4 Ba2 141.82(17) . . . 4_466 ?

_olex2_date_sample_data_collection 2022-05-19
_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 2.632
_oxdiff_exptl_absorpt_empirical_full_min 0.527
