# 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. 
# 
#######################################################################

data_123
_database_code_depnum_ccdc_archive 'CCDC 2059273'
loop_
_audit_author_name
_audit_author_address
'Shilie Pan'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-03-15 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_audit_creation_date             2021-03-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B4 Ba F4 O5'
_chemical_formula_sum            'B4 Ba F4 O5'
_chemical_formula_weight         336.58
_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'
F F 0.0171 0.0103 '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'

_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                   4.8350(2)
_cell_length_b                   18.9867(6)
_cell_length_c                   8.4861(3)
_cell_angle_alpha                90
_cell_angle_beta                 122.835(2)
_cell_angle_gamma                90
_cell_volume                     654.57(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6928
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.138
_exptl_absorpt_correction_T_max  0.6927
_exptl_absorpt_correction_T_min  0.4190
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0791 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.6049.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colouless
_exptl_crystal_density_diffrn    3.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10872
_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         27.507
_diffrn_reflns_theta_min         2.145
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1429
_reflns_number_total             1510
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.0190(6)
_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   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0169
_refine_ls_restrained_S_all      1.079
_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)+(0.0160P)²+0.9959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0399
_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
F1 F -1.2622(4) -0.19426(8) -0.9159(2) 0.0197(3) Uani 1 1 d . . . . .
F2 F 0.3176(6) -0.47734(11) -0.8050(4) 0.0443(6) Uani 1 1 d . . . . .
F3 F -0.0103(5) -0.53601(11) -0.7492(3) 0.0484(7) Uani 1 1 d . . . . .
F4 F 0.2967(7) -0.44694(14) -0.5585(3) 0.0809(12) Uani 1 1 d . . . . .
O1 O -1.0643(4) -0.28124(9) -1.0313(3) 0.0138(4) Uani 1 1 d . . . . .
O2 O -0.5856(4) -0.34545(9) -0.9368(2) 0.0138(4) Uani 1 1 d . . . . .
O3 O -0.5921(4) -0.26387(9) -0.7262(3) 0.0127(4) Uani 1 1 d . . . . .
O4 O -0.1477(5) -0.41916(10) -0.8541(3) 0.0167(4) Uani 1 1 d . . . . .
O5 O -0.1184(4) -0.34089(9) -0.6216(3) 0.0148(4) Uani 1 1 d . . . . .
B1 B -0.7479(7) -0.29544(14) -0.8961(4) 0.0109(5) Uani 1 1 d . . . . .
B2 B -1.2592(7) -0.21732(15) -1.0754(4) 0.0116(5) Uani 1 1 d . . . . .
B3 B 0.1115(8) -0.46782(15) -0.7407(4) 0.0157(6) Uani 1 1 d . . . . .
B4 B -0.2748(7) -0.36920(14) -0.7959(4) 0.0133(6) Uani 1 1 d . . . . .
Ba1 Ba 0.46357(4) -0.38243(2) -0.24995(2) 0.01337(8) 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
F1 B2 1.430(3) . ?
F1 Ba1 2.8082(16) 4_355 ?
F2 B3 1.383(4) . ?
F2 Ba1 2.8091(19) 3_644 ?
F3 B3 1.408(4) . ?
F3 Ba1 3.067(2) 3_644 ?
F3 Ba1 2.680(2) 3_544 ?
F4 B3 1.359(4) . ?
F4 Ba1 2.591(2) . ?
O1 B1 1.351(3) . ?
O1 B2 1.456(3) . ?
O1 Ba1 2.7842(18) 1_354 ?
O2 B1 1.390(3) . ?
O2 B4 1.394(3) . ?
O2 Ba1 2.8802(19) 1_454 ?
O3 B1 1.352(3) . ?
O3 B2 1.457(3) 4_656 ?
O3 Ba1 2.8086(18) 4_455 ?
O4 B3 1.429(3) . ?
O4 B4 1.361(3) . ?
O4 Ba1 2.9078(19) 1_454 ?
O5 B2 1.459(3) 4_656 ?
O5 B4 1.355(4) . ?
O5 Ba1 2.9769(18) . ?
B2 Ba1 3.415(3) 1_354 ?
B4 Ba1 3.350(3) 1_454 ?

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
B2 F1 Ba1 152.03(15) . 4_355 ?
B3 F2 Ba1 110.21(16) . 3_644 ?
B3 F3 Ba1 97.32(16) . 3_644 ?
B3 F3 Ba1 148.22(19) . 3_544 ?
Ba1 F3 Ba1 114.38(7) 3_544 3_644 ?
B3 F4 Ba1 159.9(2) . . ?
B1 O1 B2 131.4(2) . . ?
B1 O1 Ba1 124.75(15) . 1_354 ?
B2 O1 Ba1 102.79(14) . 1_354 ?
B1 O2 B4 119.9(2) . . ?
B1 O2 Ba1 137.42(16) . 1_454 ?
B4 O2 Ba1 97.05(16) . 1_454 ?
B1 O3 B2 122.7(2) . 4_656 ?
B1 O3 Ba1 112.44(15) . 4_455 ?
B2 O3 Ba1 101.67(14) 4_656 4_455 ?
B3 O4 Ba1 135.62(16) . 1_454 ?
B4 O4 B3 127.6(2) . . ?
B4 O4 Ba1 96.66(16) . 1_454 ?
B2 O5 Ba1 103.11(14) 4_656 . ?
B4 O5 B2 121.9(2) . 4_656 ?
B4 O5 Ba1 134.35(16) . . ?
O1 B1 O2 117.2(2) . . ?
O1 B1 O3 122.5(2) . . ?
O3 B1 O2 120.3(2) . . ?
F1 B2 O1 110.4(2) . . ?
F1 B2 O3 109.5(2) . 4_455 ?
F1 B2 O5 105.5(2) . 4_455 ?
F1 B2 Ba1 119.24(16) . 1_354 ?
O1 B2 O3 105.9(2) . 4_455 ?
O1 B2 O5 111.7(2) . 4_455 ?
O1 B2 Ba1 52.65(12) . 1_354 ?
O3 B2 O5 113.8(2) 4_455 4_455 ?
O3 B2 Ba1 53.64(12) 4_455 1_354 ?
O5 B2 Ba1 135.19(17) 4_455 1_354 ?
F2 B3 F3 103.3(2) . . ?
F2 B3 O4 112.0(2) . . ?
F3 B3 O4 111.7(2) . . ?
F4 B3 F2 108.4(3) . . ?
F4 B3 F3 109.0(3) . . ?
F4 B3 O4 112.0(2) . . ?
O2 B4 Ba1 58.56(13) . 1_454 ?
O4 B4 O2 113.8(2) . . ?
O4 B4 Ba1 59.55(14) . 1_454 ?
O5 B4 O2 120.8(2) . . ?
O5 B4 O4 125.3(2) . . ?
O5 B4 Ba1 157.59(19) . 1_454 ?
F1 Ba1 F2 109.69(5) 4_756 3_644 ?
F1 Ba1 F3 67.59(5) 4_756 3_644 ?
F1 Ba1 O2 129.33(5) 4_756 1_656 ?
F1 Ba1 O3 67.22(5) 4_756 4_656 ?
F1 Ba1 O4 121.23(5) 4_756 1_656 ?
F1 Ba1 O5 76.31(5) 4_756 . ?
F1 Ba1 B2 63.93(6) 4_756 1_756 ?
F1 Ba1 B4 123.46(6) 4_756 1_656 ?
F2 Ba1 F3 43.47(6) 3_644 3_644 ?
F2 Ba1 O2 106.86(6) 3_644 1_656 ?
F2 Ba1 O4 68.39(6) 3_644 1_656 ?
F2 Ba1 O5 118.78(7) 3_644 . ?
F2 Ba1 B2 140.72(7) 3_644 1_756 ?
F2 Ba1 B4 90.40(7) 3_644 1_656 ?
F3 Ba1 F1 154.95(6) 3_544 4_756 ?
F3 Ba1 F2 71.74(6) 3_544 3_644 ?
F3 Ba1 F3 114.38(7) 3_544 3_644 ?
F3 Ba1 O1 140.73(7) 3_544 1_756 ?
F3 Ba1 O2 70.54(7) 3_544 1_656 ?
F3 Ba1 O3 117.49(6) 3_544 4_656 ?
F3 Ba1 O4 83.10(6) 3_544 1_656 ?
F3 Ba1 O5 81.29(6) 3_544 . ?
F3 Ba1 B2 109.17(6) 3_644 1_756 ?
F3 Ba1 B2 131.26(8) 3_544 1_756 ?
F3 Ba1 B4 104.60(7) 3_644 1_656 ?
F3 Ba1 B4 81.06(7) 3_544 1_656 ?
F4 Ba1 F1 73.22(9) . 4_756 ?
F4 Ba1 F2 66.58(7) . 3_644 ?
F4 Ba1 F3 63.61(7) . 3_644 ?
F4 Ba1 F3 85.30(10) . 3_544 ?
F4 Ba1 O1 133.87(10) . 1_756 ?
F4 Ba1 O2 155.67(10) . 1_656 ?
F4 Ba1 O3 123.40(7) . 4_656 ?
F4 Ba1 O4 134.90(6) . 1_656 ?
F4 Ba1 O5 57.13(6) . . ?
F4 Ba1 B2 134.91(10) . 1_756 ?
F4 Ba1 B4 156.06(8) . 1_656 ?
O1 Ba1 F1 62.41(5) 1_756 4_756 ?
O1 Ba1 F2 116.39(6) 1_756 3_644 ?
O1 Ba1 F3 87.34(6) 1_756 3_644 ?
O1 Ba1 O2 70.42(5) 1_756 1_656 ?
O1 Ba1 O3 49.12(5) 1_756 4_656 ?
O1 Ba1 O4 67.22(5) 1_756 1_656 ?
O1 Ba1 O5 119.05(5) 1_756 . ?
O1 Ba1 B2 24.56(6) 1_756 1_756 ?
O1 Ba1 B4 61.31(6) 1_756 1_656 ?
O2 Ba1 F3 128.87(6) 1_656 3_644 ?
O2 Ba1 O4 46.98(5) 1_656 1_656 ?
O2 Ba1 O5 114.17(5) 1_656 . ?
O2 Ba1 B2 65.51(6) 1_656 1_756 ?
O2 Ba1 B4 24.38(6) 1_656 1_656 ?
O3 Ba1 F2 165.39(6) 4_656 3_644 ?
O3 Ba1 F3 128.01(5) 4_656 3_644 ?
O3 Ba1 O2 68.51(5) 4_656 1_656 ?
O3 Ba1 O4 100.45(5) 4_656 1_656 ?
O3 Ba1 O5 75.03(5) 4_656 . ?
O3 Ba1 B2 24.69(6) 4_656 1_756 ?
O3 Ba1 B4 80.47(6) 4_656 1_656 ?
O4 Ba1 F3 82.16(6) 1_656 3_644 ?
O4 Ba1 O5 159.22(5) 1_656 . ?
O4 Ba1 B2 82.14(6) 1_656 1_756 ?
O4 Ba1 B4 23.79(6) 1_656 1_656 ?
O5 Ba1 F3 116.87(6) . 3_644 ?
O5 Ba1 B2 98.02(6) . 1_756 ?
O5 Ba1 B4 138.52(6) . 1_656 ?
B4 Ba1 B2 67.53(7) 1_656 1_756 ?

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
B1 O1 B2 F1 -56.7(4) . . . . ?
B1 O1 B2 O3 -175.1(2) . . . 4_455 ?
B1 O1 B2 O5 60.5(4) . . . 4_455 ?
B1 O1 B2 Ba1 -168.4(3) . . . 1_354 ?
B1 O2 B4 O4 178.6(2) . . . . ?
B1 O2 B4 O5 -4.3(4) . . . . ?
B1 O2 B4 Ba1 -158.0(2) . . . 1_454 ?
B2 O1 B1 O2 -150.0(3) . . . . ?
B2 O1 B1 O3 31.0(4) . . . . ?
B2 O3 B1 O1 175.4(2) 4_656 . . . ?
B2 O3 B1 O2 -3.5(4) 4_656 . . . ?
B2 O5 B4 O2 -2.7(4) 4_656 . . . ?
B2 O5 B4 O4 174.0(2) 4_656 . . . ?
B2 O5 B4 Ba1 78.8(6) 4_656 . . 1_454 ?
B3 O4 B4 O2 -160.8(2) . . . . ?
B3 O4 B4 O5 22.3(4) . . . . ?
B3 O4 B4 Ba1 176.1(3) . . . 1_454 ?
B4 O2 B1 O1 -171.6(2) . . . . ?
B4 O2 B1 O3 7.4(4) . . . . ?
B4 O4 B3 F2 -140.8(3) . . . . ?
B4 O4 B3 F3 103.8(3) . . . . ?
B4 O4 B3 F4 -18.8(4) . . . . ?
Ba1 F1 B2 O1 -159.2(2) 4_355 . . . ?
Ba1 F1 B2 O3 -42.9(4) 4_355 . . 4_455 ?
Ba1 F1 B2 O5 80.0(4) 4_355 . . 4_455 ?
Ba1 F1 B2 Ba1 -101.4(3) 4_355 . . 1_354 ?
Ba1 F2 B3 F3 -24.2(3) 3_644 . . . ?
Ba1 F2 B3 F4 91.4(2) 3_644 . . . ?
Ba1 F2 B3 O4 -144.55(18) 3_644 . . . ?
Ba1 F3 B3 F2 20.8(2) 3_644 . . . ?
Ba1 F3 B3 F2 -163.2(3) 3_544 . . . ?
Ba1 F3 B3 F4 -94.4(2) 3_644 . . . ?
Ba1 F3 B3 F4 81.7(4) 3_544 . . . ?
Ba1 F3 B3 O4 141.4(2) 3_644 . . . ?
Ba1 F3 B3 O4 -42.6(5) 3_544 . . . ?
Ba1 F4 B3 F2 145.2(7) . . . . ?
Ba1 F4 B3 F3 -103.0(8) . . . . ?
Ba1 F4 B3 O4 21.2(9) . . . . ?
Ba1 O1 B1 O2 43.7(3) 1_354 . . . ?
Ba1 O1 B1 O3 -135.2(2) 1_354 . . . ?
Ba1 O1 B2 F1 111.79(18) 1_354 . . . ?
Ba1 O1 B2 O3 -6.6(2) 1_354 . . 4_455 ?
Ba1 O1 B2 O5 -131.08(17) 1_354 . . 4_455 ?
Ba1 O2 B1 O1 41.7(4) 1_454 . . . ?
Ba1 O2 B1 O3 -139.4(2) 1_454 . . . ?
Ba1 O2 B4 O4 -23.3(2) 1_454 . . . ?
Ba1 O2 B4 O5 153.8(2) 1_454 . . . ?
Ba1 O3 B1 O1 -62.9(3) 4_455 . . . ?
Ba1 O3 B1 O2 118.1(2) 4_455 . . . ?
Ba1 O4 B3 F2 33.7(4) 1_454 . . . ?
Ba1 O4 B3 F3 -81.7(3) 1_454 . . . ?
Ba1 O4 B3 F4 155.7(2) 1_454 . . . ?
Ba1 O4 B4 O2 23.1(2) 1_454 . . . ?
Ba1 O4 B4 O5 -153.9(3) 1_454 . . . ?
Ba1 O5 B4 O2 166.24(16) . . . . ?
Ba1 O5 B4 O4 -17.0(4) . . . . ?
Ba1 O5 B4 Ba1 -112.2(4) . . . 1_454 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_babof
_database_code_depnum_ccdc_archive 'CCDC 2059274'
loop_
_audit_author_name
_audit_author_address
'Shilie Pan'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_audit_creation_date             2021-01-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B4 Ba F4 O5'
_chemical_formula_sum            'B4 Ba F4 O5'
_chemical_formula_weight         336.58
_chemical_absolute_configuration ?
_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'
F F 0.0171 0.0103 '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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   4.8464(2)
_cell_length_b                   18.6556(6)
_cell_length_c                   14.1231(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.9340(12)
_cell_angle_gamma                90
_cell_volume                     1276.18(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    153.0
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.278
_exptl_absorpt_coefficient_mu    6.297
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0538
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1051 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.5669.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 1.00 0.0560
0.00 -1.00 -1.00 0.0940
1.00 -1.00 0.00 0.0880
0.00 0.00 1.00 0.0760
0.00 0.00 -1.00 0.1090
0.00 1.00 0.00 0.0150
0.00 -1.00 0.00 0.0250
1.00 0.00 1.00 0.0620
-1.00 0.00 -1.00 0.0470

_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21588
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_temperature      153.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                5458
_reflns_number_total             5826
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         5826
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0503
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(2)
 0.48(2)
2. Uiso/Uaniso restraints and constraints
Uanis(B14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_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 0.40227(8) 0.23175(2) 0.50785(3) 0.01162(11) Uani 1 1 d . . . . .
Ba2 Ba 0.03965(8) 0.45836(2) 0.73694(3) 0.01108(11) Uani 1 1 d . . . . .
Ba3 Ba 0.46271(8) 0.23054(2) 0.01407(3) 0.01120(11) Uani 1 1 d . . . . .
Ba4 Ba 0.10004(9) 0.46319(2) 0.24102(3) 0.01210(11) Uani 1 1 d . . . . .
B1 B 0.639(2) 0.5503(6) 0.4216(8) 0.012(2) Uani 1 1 d . . . . .
B2 B 0.400(2) 0.0480(6) 0.0834(7) 0.011(2) Uani 1 1 d . . . . .
B3 B 1.062(2) 0.1262(7) 0.1728(8) 0.015(2) Uani 1 1 d . . . . .
B4 B 0.8770(18) 0.3779(5) -0.0021(6) 0.0114(17) Uani 1 1 d . . . . .
B5 B 0.2711(19) 0.2147(5) -0.2195(7) 0.011(2) Uani 1 1 d . . . . .
B6 B -0.036(2) 0.6311(6) 0.3310(8) 0.013(2) Uani 1 1 d . . . . .
B7 B 0.6215(19) 0.3091(5) 0.7495(6) 0.0102(16) Uani 1 1 d . . . . .
B8 B -0.0431(17) 0.3764(6) 0.5109(7) 0.017(2) Uani 1 1 d . . . . .
B9 B 0.5488(16) 0.3145(6) 0.2359(5) 0.0117(19) Uani 1 1 d . . . . .
B10 B 0.2419(19) 0.2195(6) 0.2792(7) 0.0116(18) Uani 1 1 d . . . . .
B11 B 0.457(2) 0.5675(6) 0.5825(7) 0.009(2) Uani 1 1 d . . . . .
B12 B -0.133(2) 0.1444(6) 0.3291(7) 0.010(2) Uani 1 1 d . . . . .
B13 B 0.7726(18) -0.0231(6) 0.0295(8) 0.015(2) Uani 1 1 d . . . . .
B14 B -0.5581(19) 0.5649(6) 0.0794(7) 0.008(2) Uani 1 1 d . U . . .
B15 B 0.889(2) 0.1436(6) -0.1670(7) 0.011(2) Uani 1 1 d . . . . .
B16 B 0.2681(18) 0.4771(6) 0.4730(8) 0.015(2) Uani 1 1 d . . . . .
O1 O 0.0639(11) 0.1972(4) 0.3493(4) 0.0105(11) Uani 1 1 d . . . . .
O2 O 0.6103(11) -0.0012(4) 0.1026(4) 0.0132(12) Uani 1 1 d . . . . .
O3 O 1.2172(11) 0.0595(4) 0.1507(5) 0.0128(12) Uani 1 1 d . . . . .
O4 O 0.2610(11) 0.5093(4) 0.5539(4) 0.0125(12) Uani 1 1 d . . . . .
O5 O 0.4426(11) 0.4973(4) 0.4022(4) 0.0148(12) Uani 1 1 d . . . . .
O6 O 0.3788(11) 0.0813(3) -0.0030(4) 0.0092(12) Uani 1 1 d . . . . .
O7 O 0.7107(11) 0.1280(4) -0.0977(4) 0.0102(12) Uani 1 1 d . . . . .
O8 O 0.2486(11) 0.1848(4) 0.1913(4) 0.0098(11) Uani 1 1 d . . . . .
O9 O 0.1447(12) 0.6141(3) 0.2547(5) 0.0123(13) Uani 1 1 d . . . . .
O10 O 0.2358(11) 0.1868(4) 0.6877(4) 0.0101(11) Uani 1 1 d . . . . .
O11 O 0.0975(11) 0.4194(3) 0.4459(4) 0.0144(12) Uani 1 1 d . . . . .
O12 O 0.4048(11) 0.2742(4) 0.3061(4) 0.0173(13) Uani 1 1 d . . . . .
O13 O 0.4668(11) 0.2614(3) -0.1913(4) 0.0121(11) Uani 1 1 d . . . . .
O14 O 0.6428(11) 0.5852(4) 0.5052(4) 0.0098(12) Uani 1 1 d . . . . .
O15 O 0.8248(12) 0.5616(4) 0.3548(4) 0.0136(13) Uani 1 1 d . . . . .
O16 O 0.1082(11) 0.1894(4) -0.1463(4) 0.0106(11) Uani 1 1 d . . . . .
O17 O -0.7448(11) 0.5031(4) 0.0550(4) 0.0141(12) Uani 1 1 d . . . . .
O18 O 0.3233(11) 0.6322(4) 0.6044(4) 0.0106(12) Uani 1 1 d . . . . .
O19 O 1.0322(11) 0.4246(4) -0.0569(4) 0.0136(11) Uani 1 1 d . . . . .
O20 O 0.8752(12) 0.1073(4) 0.2473(5) 0.0140(13) Uani 1 1 d . . . . .
F1 F -0.3977(9) 0.5410(3) 0.1601(3) 0.0134(11) Uani 1 1 d . . . . .
F2 F -0.3838(9) 0.5401(3) 0.6593(3) 0.0132(11) Uani 1 1 d . . . . .
F3 F 0.9014(10) 0.1475(3) 0.0884(4) 0.0154(11) Uani 1 1 d . . . . .
F4 F 0.8787(10) 0.1546(3) 0.5861(3) 0.0158(11) Uani 1 1 d . . . . .
F5 F 0.6071(7) 0.3683(2) -0.0376(3) 0.0166(8) Uani 1 1 d . . . . .
F6 F 0.6478(8) 0.2870(2) 0.6578(3) 0.0169(8) Uani 1 1 d . . . . .
F7 F 0.9935(8) 0.3089(2) 0.0050(3) 0.0162(8) Uani 1 1 d . . . . .
F8 F 0.5068(8) 0.3803(2) 0.7489(3) 0.0172(8) Uani 1 1 d . . . . .
F9 F -0.2522(9) 0.4146(2) 0.5561(3) 0.0218(9) Uani 1 1 d . . . . .
F10 F 0.3610(8) 0.3402(2) 0.1642(3) 0.0218(8) Uani 1 1 d . . . . .
F11 F 0.1444(8) 0.3540(2) 0.5861(3) 0.0206(8) Uani 1 1 d . . . . .
F12 F 0.6559(9) 0.3786(2) 0.2800(3) 0.0255(9) Uani 1 1 d . . . . .
F13 F -0.1463(9) 0.3145(2) 0.4689(3) 0.0226(9) Uani 1 1 d . . . . .
F14 F 0.7526(9) 0.2779(2) 0.1936(3) 0.0229(9) Uani 1 1 d . . . . .
F15 F 0.8931(7) 0.3200(2) 0.7889(2) 0.0162(7) Uani 1 1 d . . . . .
F16 F 0.8528(8) 0.4044(2) 0.0920(2) 0.0159(8) 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 B10 3.304(9) . ?
Ba1 O1 2.806(5) . ?
Ba1 O10 2.819(5) . ?
Ba1 O12 2.957(6) . ?
Ba1 O14 2.749(7) 2_646 ?
Ba1 O18 2.806(6) 2_646 ?
Ba1 F4 3.150(5) 1_455 ?
Ba1 F4 2.907(5) . ?
Ba1 F6 2.606(4) . ?
Ba1 F11 2.843(4) . ?
Ba1 F13 2.749(4) 1_655 ?
Ba1 F13 3.108(5) . ?
Ba2 B13 3.409(11) 2_656 ?
Ba2 O2 2.885(6) 2_656 ?
Ba2 O3 2.786(7) 2_656 ?
Ba2 O4 2.988(6) . ?
Ba2 O19 2.980(6) 1_456 ?
Ba2 O20 2.818(7) 2_656 ?
Ba2 F2 2.754(5) . ?
Ba2 F8 2.692(4) . ?
Ba2 F8 2.974(4) 1_455 ?
Ba2 F9 2.991(4) . ?
Ba2 F11 2.943(4) . ?
Ba2 F15 2.782(4) 1_455 ?
Ba3 B14 3.398(10) 2_545 ?
Ba3 O6 2.823(6) . ?
Ba3 O7 2.779(7) . ?
Ba3 O8 2.872(5) . ?
Ba3 O13 2.957(6) . ?
Ba3 O16 2.899(5) . ?
Ba3 F3 2.805(5) . ?
Ba3 F5 2.767(4) . ?
Ba3 F7 2.965(4) . ?
Ba3 F7 2.703(4) 1_455 ?
Ba3 F10 2.999(4) . ?
Ba3 F14 2.991(4) . ?
Ba4 B16 3.359(11) . ?
Ba4 O5 2.844(6) . ?
Ba4 O9 2.830(6) . ?
Ba4 O11 3.007(6) . ?
Ba4 O15 2.807(7) 1_455 ?
Ba4 O17 2.856(6) 1_655 ?
Ba4 F1 3.086(5) 1_655 ?
Ba4 F1 3.008(5) . ?
Ba4 F10 2.852(4) . ?
Ba4 F12 2.740(4) 1_455 ?
Ba4 F12 3.154(5) . ?
Ba4 F16 2.627(4) 1_455 ?
B1 O5 1.392(12) . ?
B1 O14 1.349(12) . ?
B1 O15 1.343(13) . ?
B2 O2 1.393(12) . ?
B2 O3 1.337(13) 1_455 ?
B2 O6 1.370(12) . ?
B3 O3 1.492(13) . ?
B3 O8 1.438(13) 1_655 ?
B3 O20 1.454(13) . ?
B3 F3 1.457(11) . ?
B4 O19 1.402(11) . ?
B4 F5 1.397(9) . ?
B4 F7 1.407(10) . ?
B4 F16 1.426(9) . ?
B5 O10 1.415(10) 1_554 ?
B5 O13 1.338(11) . ?
B5 O16 1.403(11) . ?
B6 O9 1.446(12) . ?
B6 O10 1.439(12) 2_556 ?
B6 O15 1.504(12) 1_455 ?
B6 F4 1.445(11) 2_656 ?
B7 O13 1.448(11) 1_556 ?
B7 F6 1.369(9) . ?
B7 F8 1.441(10) . ?
B7 F15 1.426(10) . ?
B8 O11 1.412(12) . ?
B8 F9 1.409(10) . ?
B8 F11 1.436(10) . ?
B8 F13 1.384(11) . ?
B9 O12 1.443(11) . ?
B9 F10 1.422(9) . ?
B9 F12 1.438(10) . ?
B9 F14 1.356(10) . ?
B10 O1 1.398(11) . ?
B10 O8 1.401(11) . ?
B10 O12 1.338(12) . ?
B11 O4 1.487(11) . ?
B11 O14 1.476(11) . ?
B11 O18 1.408(12) . ?
B11 F2 1.408(10) 1_655 ?
B12 O1 1.393(12) . ?
B12 O18 1.357(12) 2_546 ?
B12 O20 1.349(12) 1_455 ?
B13 O2 1.380(11) . ?
B13 O17 1.294(12) 2_545 ?
B13 O19 1.404(11) 2_745 ?
B14 O6 1.441(12) 2 ?
B14 O7 1.419(12) 2 ?
B14 O17 1.497(11) . ?
B14 F1 1.429(10) . ?
B15 O7 1.359(12) . ?
B15 O9 1.360(11) 2_645 ?
B15 O16 1.387(11) 1_655 ?
B16 O4 1.293(12) . ?
B16 O5 1.383(11) . ?
B16 O11 1.403(11) . ?

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
O1 Ba1 B10 24.8(2) . . ?
O1 Ba1 O10 118.27(16) . . ?
O1 Ba1 O12 46.69(17) . . ?
O1 Ba1 F4 73.67(14) . 1_455 ?
O1 Ba1 F4 128.66(17) . . ?
O1 Ba1 F11 104.00(14) . . ?
O1 Ba1 F13 59.97(14) . . ?
O10 Ba1 B10 142.7(2) . . ?
O10 Ba1 O12 163.42(15) . . ?
O10 Ba1 F4 75.99(15) . . ?
O10 Ba1 F4 44.72(13) . 1_455 ?
O10 Ba1 F11 75.26(16) . . ?
O10 Ba1 F13 92.19(14) . . ?
O12 Ba1 B10 23.9(2) . . ?
O12 Ba1 F4 119.33(14) . 1_455 ?
O12 Ba1 F13 74.20(13) . . ?
O14 Ba1 B10 81.4(2) 2_646 . ?
O14 Ba1 O1 71.02(17) 2_646 . ?
O14 Ba1 O10 74.94(19) 2_646 . ?
O14 Ba1 O12 101.80(18) 2_646 . ?
O14 Ba1 O18 48.82(17) 2_646 2_646 ?
O14 Ba1 F4 65.99(16) 2_646 . ?
O14 Ba1 F4 60.39(15) 2_646 1_455 ?
O14 Ba1 F11 142.14(14) 2_646 . ?
O14 Ba1 F13 127.40(15) 2_646 1_655 ?
O14 Ba1 F13 114.64(14) 2_646 . ?
O18 Ba1 B10 60.2(2) 2_646 . ?
O18 Ba1 O1 70.87(16) 2_646 . ?
O18 Ba1 O10 117.9(2) 2_646 . ?
O18 Ba1 O12 67.40(18) 2_646 . ?
O18 Ba1 F4 60.10(15) 2_646 . ?
O18 Ba1 F4 107.36(16) 2_646 1_455 ?
O18 Ba1 F11 166.86(15) 2_646 . ?
O18 Ba1 F13 130.38(13) 2_646 . ?
F4 Ba1 B10 119.7(2) . . ?
F4 Ba1 B10 98.37(19) 1_455 . ?
F4 Ba1 O12 118.02(15) . . ?
F4 Ba1 F4 106.21(17) . 1_455 ?
F4 Ba1 F13 167.71(12) . . ?
F6 Ba1 B10 155.2(2) . . ?
F6 Ba1 O1 167.95(16) . . ?
F6 Ba1 O10 61.45(15) . . ?
F6 Ba1 O12 131.31(15) . . ?
F6 Ba1 O14 118.75(14) . 2_646 ?
F6 Ba1 O18 120.57(14) . 2_646 ?
F6 Ba1 F4 63.38(14) . . ?
F6 Ba1 F4 104.30(12) . 1_455 ?
F6 Ba1 F11 64.00(12) . . ?
F6 Ba1 F13 108.17(12) . . ?
F6 Ba1 F13 66.16(11) . 1_655 ?
F11 Ba1 B10 110.09(19) . . ?
F11 Ba1 O12 100.11(15) . . ?
F11 Ba1 F4 127.14(12) . . ?
F11 Ba1 F4 81.98(13) . 1_455 ?
F11 Ba1 F13 44.37(10) . . ?
F13 Ba1 B10 90.33(19) 1_655 . ?
F13 Ba1 B10 71.93(18) . . ?
F13 Ba1 O1 114.65(14) 1_655 . ?
F13 Ba1 O10 126.97(14) 1_655 . ?
F13 Ba1 O12 68.13(14) 1_655 . ?
F13 Ba1 O18 82.14(15) 1_655 2_646 ?
F13 Ba1 F4 169.44(12) 1_655 1_455 ?
F13 Ba1 F4 74.16(15) 1_655 . ?
F13 Ba1 F4 66.09(12) . 1_455 ?
F13 Ba1 F11 89.44(12) 1_655 . ?
F13 Ba1 F13 111.55(14) 1_655 . ?
O2 Ba2 B13 23.49(19) 2_656 2_656 ?
O2 Ba2 O4 112.20(16) 2_656 . ?
O2 Ba2 O19 46.69(17) 2_656 1_456 ?
O2 Ba2 F8 124.88(14) 2_656 1_455 ?
O2 Ba2 F9 172.18(14) 2_656 . ?
O2 Ba2 F11 129.08(15) 2_656 . ?
O3 Ba2 B13 59.3(2) 2_656 2_656 ?
O3 Ba2 O2 68.76(17) 2_656 2_656 ?
O3 Ba2 O4 117.25(19) 2_656 . ?
O3 Ba2 O19 64.31(18) 2_656 1_456 ?
O3 Ba2 O20 49.76(18) 2_656 2_656 ?
O3 Ba2 F8 83.89(14) 2_656 1_455 ?
O3 Ba2 F9 117.63(14) 2_656 . ?
O3 Ba2 F11 162.13(14) 2_656 . ?
O4 Ba2 B13 135.5(2) . 2_656 ?
O4 Ba2 F9 61.40(14) . . ?
O19 Ba2 B13 24.2(2) 1_456 2_656 ?
O19 Ba2 O4 158.31(16) 1_456 . ?
O19 Ba2 F9 139.07(14) 1_456 . ?
O20 Ba2 B13 77.9(2) 2_656 2_656 ?
O20 Ba2 O2 66.40(18) 2_656 2_656 ?
O20 Ba2 O4 72.45(19) 2_656 . ?
O20 Ba2 O19 97.94(19) 2_656 1_456 ?
O20 Ba2 F8 127.12(14) 2_656 1_455 ?
O20 Ba2 F9 113.60(15) 2_656 . ?
O20 Ba2 F11 132.94(15) 2_656 . ?
F2 Ba2 B13 120.0(2) . 2_656 ?
F2 Ba2 O2 125.36(18) . 2_656 ?
F2 Ba2 O3 60.71(16) . 2_656 ?
F2 Ba2 O4 76.34(15) . . ?
F2 Ba2 O19 118.21(15) . 1_456 ?
F2 Ba2 O20 65.83(16) . 2_656 ?
F2 Ba2 F8 69.93(13) . 1_455 ?
F2 Ba2 F9 59.10(13) . . ?
F2 Ba2 F11 102.84(13) . . ?
F2 Ba2 F15 115.16(13) . 1_455 ?
F8 Ba2 B13 78.32(19) . 2_656 ?
F8 Ba2 B13 101.45(17) 1_455 2_656 ?
F8 Ba2 O2 67.72(16) . 2_656 ?
F8 Ba2 O3 136.17(15) . 2_656 ?
F8 Ba2 O4 84.30(14) . . ?
F8 Ba2 O4 122.87(13) 1_455 . ?
F8 Ba2 O19 78.57(13) 1_455 1_456 ?
F8 Ba2 O19 82.07(14) . 1_456 ?
F8 Ba2 O20 114.07(15) . 2_656 ?
F8 Ba2 F2 159.72(13) . . ?
F8 Ba2 F8 117.50(13) . 1_455 ?
F8 Ba2 F9 61.87(11) 1_455 . ?
F8 Ba2 F9 106.17(12) . . ?
F8 Ba2 F11 61.48(11) . . ?
F8 Ba2 F15 72.73(12) . 1_455 ?
F9 Ba2 B13 163.10(19) . 2_656 ?
F11 Ba2 B13 136.1(2) . 2_656 ?
F11 Ba2 O4 60.54(16) . . ?
F11 Ba2 O19 125.13(15) . 1_456 ?
F11 Ba2 F8 83.61(11) . 1_455 ?
F11 Ba2 F9 44.71(10) . . ?
F15 Ba2 B13 84.3(2) 1_455 2_656 ?
F15 Ba2 O2 100.60(15) 1_455 2_656 ?
F15 Ba2 O3 110.82(16) 1_455 2_656 ?
F15 Ba2 O4 128.73(16) 1_455 . ?
F15 Ba2 O19 62.27(14) 1_455 1_456 ?
F15 Ba2 O20 158.82(15) 1_455 2_656 ?
F15 Ba2 F8 45.66(10) 1_455 1_455 ?
F15 Ba2 F9 81.62(10) 1_455 . ?
F15 Ba2 F11 68.21(10) 1_455 . ?
O6 Ba3 B14 24.6(2) . 2_545 ?
O6 Ba3 O8 74.10(18) . . ?
O6 Ba3 O13 96.55(17) . . ?
O6 Ba3 O16 65.96(17) . . ?
O6 Ba3 F7 127.24(14) . . ?
O6 Ba3 F10 134.94(14) . . ?
O6 Ba3 F14 115.19(14) . . ?
O7 Ba3 B14 24.0(2) . 2_545 ?
O7 Ba3 O6 48.43(17) . . ?
O7 Ba3 O8 117.80(19) . . ?
O7 Ba3 O13 63.87(17) . . ?
O7 Ba3 O16 68.32(16) . . ?
O7 Ba3 F3 59.72(16) . . ?
O7 Ba3 F7 85.55(14) . . ?
O7 Ba3 F10 162.87(14) . . ?
O7 Ba3 F14 119.01(14) . . ?
O8 Ba3 B14 97.2(2) . 2_545 ?
O8 Ba3 O13 158.01(16) . . ?
O8 Ba3 O16 112.35(16) . . ?
O8 Ba3 F7 121.57(13) . . ?
O8 Ba3 F10 60.89(16) . . ?
O8 Ba3 F14 61.43(14) . . ?
O13 Ba3 B14 77.9(2) . 2_545 ?
O13 Ba3 F7 80.05(13) . . ?
O13 Ba3 F10 124.56(14) . . ?
O13 Ba3 F14 139.08(15) . . ?
O16 Ba3 B14 62.7(2) . 2_545 ?
O16 Ba3 O13 46.29(16) . . ?
O16 Ba3 F7 126.08(14) . . ?
O16 Ba3 F10 128.71(13) . . ?
O16 Ba3 F14 171.68(13) . . ?
F3 Ba3 B14 62.1(2) . 2_545 ?
F3 Ba3 O6 65.95(16) . . ?
F3 Ba3 O8 78.53(15) . . ?
F3 Ba3 O13 116.38(14) . . ?
F3 Ba3 O16 124.60(17) . . ?
F3 Ba3 F7 68.94(13) . . ?
F3 Ba3 F10 104.63(12) . . ?
F3 Ba3 F14 61.13(13) . . ?
F5 Ba3 B14 134.68(19) . 2_545 ?
F5 Ba3 O6 158.47(14) . . ?
F5 Ba3 O7 111.80(15) . . ?
F5 Ba3 O8 127.42(16) . . ?
F5 Ba3 O13 63.30(14) . . ?
F5 Ba3 O16 100.85(15) . . ?
F5 Ba3 F3 114.59(14) . . ?
F5 Ba3 F7 45.86(10) . . ?
F5 Ba3 F10 66.56(10) . . ?
F5 Ba3 F14 80.43(11) . . ?
F7 Ba3 B14 107.57(18) . 2_545 ?
F7 Ba3 B14 126.78(18) 1_455 2_545 ?
F7 Ba3 O6 114.25(14) 1_455 . ?
F7 Ba3 O7 136.44(14) 1_455 . ?
F7 Ba3 O8 82.74(14) 1_455 . ?
F7 Ba3 O13 83.22(13) 1_455 . ?
F7 Ba3 O16 68.32(15) 1_455 . ?
F7 Ba3 F3 160.40(14) 1_455 . ?
F7 Ba3 F5 72.86(11) 1_455 . ?
F7 Ba3 F7 117.47(13) 1_455 . ?
F7 Ba3 F10 81.83(11) . . ?
F7 Ba3 F10 60.42(11) 1_455 . ?
F7 Ba3 F14 60.50(11) . . ?
F7 Ba3 F14 104.54(12) 1_455 . ?
F10 Ba3 B14 157.32(19) . 2_545 ?
F14 Ba3 B14 122.11(18) . 2_545 ?
F14 Ba3 F10 44.19(10) . . ?
O5 Ba4 B16 23.96(19) . . ?
O5 Ba4 O11 46.50(17) . . ?
O5 Ba4 O17 120.88(17) . 1_655 ?
O5 Ba4 F1 129.45(17) . . ?
O5 Ba4 F1 75.23(15) . 1_655 ?
O5 Ba4 F10 103.31(15) . . ?
O5 Ba4 F12 60.01(15) . . ?
O9 Ba4 B16 80.8(2) . . ?
O9 Ba4 O5 71.43(18) . . ?
O9 Ba4 O11 101.95(18) . . ?
O9 Ba4 O17 77.4(2) . 1_655 ?
O9 Ba4 F1 59.88(16) . 1_655 ?
O9 Ba4 F1 66.70(16) . . ?
O9 Ba4 F10 142.43(14) . . ?
O9 Ba4 F12 115.02(14) . . ?
O11 Ba4 B16 24.67(19) . . ?
O11 Ba4 F1 117.88(15) . . ?
O11 Ba4 F1 120.87(14) . 1_655 ?
O11 Ba4 F12 74.18(13) . . ?
O15 Ba4 B16 59.7(2) 1_455 . ?
O15 Ba4 O5 70.80(17) 1_455 . ?
O15 Ba4 O9 49.20(17) 1_455 . ?
O15 Ba4 O11 66.99(18) 1_455 . ?
O15 Ba4 O17 120.1(2) 1_455 1_655 ?
O15 Ba4 F1 60.76(15) 1_455 . ?
O15 Ba4 F1 107.48(16) 1_455 1_655 ?
O15 Ba4 F10 165.82(15) 1_455 . ?
O15 Ba4 F12 130.30(14) 1_455 . ?
O17 Ba4 B16 144.5(2) 1_655 . ?
O17 Ba4 O11 164.98(15) 1_655 . ?
O17 Ba4 F1 75.94(15) 1_655 . ?
O17 Ba4 F1 45.66(14) 1_655 1_655 ?
O17 Ba4 F12 92.37(14) 1_655 . ?
F1 Ba4 B16 119.9(2) . . ?
F1 Ba4 B16 99.00(18) 1_655 . ?
F1 Ba4 F1 105.35(16) . 1_655 ?
F1 Ba4 F12 67.69(12) 1_655 . ?
F1 Ba4 F12 167.69(12) . . ?
F10 Ba4 B16 109.7(2) . . ?
F10 Ba4 O11 99.44(14) . . ?
F10 Ba4 O17 74.10(17) . 1_655 ?
F10 Ba4 F1 82.65(13) . 1_655 ?
F10 Ba4 F1 127.14(12) . . ?
F10 Ba4 F12 43.69(10) . . ?
F12 Ba4 B16 71.99(19) . . ?
F12 Ba4 B16 90.86(17) 1_455 . ?
F12 Ba4 O5 114.16(15) 1_455 . ?
F12 Ba4 O9 128.17(15) 1_455 . ?
F12 Ba4 O11 67.76(14) 1_455 . ?
F12 Ba4 O15 82.53(15) 1_455 1_455 ?
F12 Ba4 O17 124.63(15) 1_455 1_655 ?
F12 Ba4 F1 168.53(13) 1_455 1_655 ?
F12 Ba4 F1 74.27(15) 1_455 . ?
F12 Ba4 F10 88.54(13) 1_455 . ?
F12 Ba4 F12 110.42(14) 1_455 . ?
F16 Ba4 B16 154.56(18) 1_455 . ?
F16 Ba4 O5 166.68(17) 1_455 . ?
F16 Ba4 O9 120.12(15) 1_455 . ?
F16 Ba4 O11 129.89(14) 1_455 . ?
F16 Ba4 O15 121.28(14) 1_455 1_455 ?
F16 Ba4 O17 59.92(15) 1_455 1_655 ?
F16 Ba4 F1 104.09(12) 1_455 1_655 ?
F16 Ba4 F1 63.79(14) 1_455 . ?
F16 Ba4 F10 63.60(12) 1_455 . ?
F16 Ba4 F12 65.19(11) 1_455 1_455 ?
F16 Ba4 F12 107.16(12) 1_455 . ?
O14 B1 O5 120.3(8) . . ?
O15 B1 O5 116.4(9) . . ?
O15 B1 O14 123.2(9) . . ?
O3 B2 O2 117.7(9) 1_455 . ?
O3 B2 O6 122.0(9) 1_455 . ?
O6 B2 O2 120.3(8) . . ?
O3 B3 Ba2 52.8(5) . 2_646 ?
O8 B3 Ba2 136.5(6) 1_655 2_646 ?
O8 B3 O3 110.7(8) 1_655 . ?
O8 B3 O20 117.1(8) 1_655 . ?
O8 B3 F3 104.8(8) 1_655 . ?
O20 B3 Ba2 53.7(5) . 2_646 ?
O20 B3 O3 106.3(9) . . ?
O20 B3 F3 109.3(7) . . ?
F3 B3 Ba2 118.4(6) . 2_646 ?
F3 B3 O3 108.4(8) . . ?
O19 B4 Ba3 149.9(6) . . ?
O19 B4 F7 112.7(7) . . ?
O19 B4 F16 111.2(7) . . ?
F5 B4 Ba3 51.3(3) . . ?
F5 B4 O19 113.3(7) . . ?
F5 B4 F7 106.1(6) . . ?
F5 B4 F16 105.9(6) . . ?
F7 B4 Ba3 59.7(3) . . ?
F7 B4 F16 107.3(6) . . ?
F16 B4 Ba3 98.6(4) . . ?
O10 B5 Ba3 161.5(6) 1_554 . ?
O13 B5 Ba3 59.2(5) . . ?
O13 B5 O10 125.2(8) . 1_554 ?
O13 B5 O16 114.2(7) . . ?
O16 B5 Ba3 57.2(4) . . ?
O16 B5 O10 120.4(7) . 1_554 ?
Ba4 B6 Ba1 146.9(3) . 2_556 ?
O9 B6 Ba1 160.0(6) . 2_556 ?
O9 B6 Ba4 53.1(4) . . ?
O9 B6 O15 105.4(8) . 1_455 ?
O10 B6 Ba1 51.4(4) 2_556 2_556 ?
O10 B6 Ba4 136.4(6) 2_556 . ?
O10 B6 O9 116.3(8) 2_556 . ?
O10 B6 O15 111.1(7) 2_556 1_455 ?
O10 B6 F4 105.3(7) 2_556 2_656 ?
O15 B6 Ba1 94.4(6) 1_455 2_556 ?
O15 B6 Ba4 52.7(5) 1_455 . ?
F4 B6 Ba1 64.7(4) 2_656 2_556 ?
F4 B6 Ba4 118.1(6) 2_656 . ?
F4 B6 O9 110.7(7) 2_656 . ?
F4 B6 O15 108.0(8) 2_656 1_455 ?
O13 B7 Ba2 147.3(6) 1_556 1_655 ?
F6 B7 Ba2 96.9(5) . 1_655 ?
F6 B7 O13 115.4(7) . 1_556 ?
F6 B7 F8 108.7(6) . . ?
F6 B7 F15 107.3(6) . . ?
F8 B7 Ba2 58.8(4) . 1_655 ?
F8 B7 O13 111.3(6) . 1_556 ?
F15 B7 Ba2 50.9(3) . 1_655 ?
F15 B7 O13 110.6(6) . 1_556 ?
F15 B7 F8 102.8(7) . . ?
O11 B8 Ba1 96.9(5) . . ?
O11 B8 F11 109.8(6) . . ?
F9 B8 Ba1 149.2(6) . . ?
F9 B8 O11 112.2(8) . . ?
F9 B8 F11 105.0(7) . . ?
F11 B8 Ba1 53.3(4) . . ?
F13 B8 Ba1 63.9(4) . . ?
F13 B8 O11 111.7(7) . . ?
F13 B8 F9 111.2(7) . . ?
F13 B8 F11 106.5(8) . . ?
F10 B9 O12 110.6(6) . . ?
F10 B9 F12 104.0(7) . . ?
F12 B9 O12 108.1(6) . . ?
F14 B9 O12 114.6(8) . . ?
F14 B9 F10 108.4(6) . . ?
F14 B9 F12 110.6(6) . . ?
O1 B10 Ba1 57.3(4) . . ?
O1 B10 O8 121.5(8) . . ?
O8 B10 Ba1 152.4(6) . . ?
O12 B10 Ba1 63.4(5) . . ?
O12 B10 O1 113.5(8) . . ?
O12 B10 O8 125.0(8) . . ?
O4 B11 Ba1 133.7(6) . 2_656 ?
O14 B11 Ba1 52.1(4) . 2_656 ?
O14 B11 O4 111.2(7) . . ?
O18 B11 Ba1 53.8(4) . 2_656 ?
O18 B11 O4 113.1(7) . . ?
O18 B11 O14 105.5(7) . . ?
F2 B11 Ba1 120.3(5) 1_655 2_656 ?
F2 B11 O4 105.8(7) 1_655 . ?
F2 B11 O14 108.5(7) 1_655 . ?
F2 B11 O18 112.7(8) 1_655 . ?
O18 B12 O1 117.0(8) 2_546 . ?
O20 B12 O1 119.8(8) 1_455 . ?
O20 B12 O18 123.1(9) 1_455 2_546 ?
O2 B13 Ba2 56.4(4) . 2_646 ?
O2 B13 O19 113.3(9) . 2_745 ?
O17 B13 Ba2 161.3(7) 2_545 2_646 ?
O17 B13 O2 122.3(8) 2_545 . ?
O17 B13 O19 124.4(8) 2_545 2_745 ?
O19 B13 Ba2 60.5(5) 2_745 2_646 ?
Ba3 B14 Ba4 146.6(3) 2 1_455 ?
O6 B14 Ba3 54.7(4) 2 2 ?
O6 B14 Ba4 158.6(6) 2 1_455 ?
O6 B14 O17 111.5(7) 2 . ?
O7 B14 Ba3 52.7(4) 2 2 ?
O7 B14 Ba4 94.1(6) 2 1_455 ?
O7 B14 O6 106.9(7) 2 2 ?
O7 B14 O17 111.5(7) 2 . ?
O7 B14 F1 112.7(8) 2 . ?
O17 B14 Ba3 134.4(5) . 2 ?
O17 B14 Ba4 55.0(4) . 1_455 ?
F1 B14 Ba3 121.1(5) . 2 ?
F1 B14 Ba4 63.9(4) . 1_455 ?
F1 B14 O6 109.8(7) . 2 ?
F1 B14 O17 104.6(7) . . ?
O7 B15 O9 120.7(9) . 2_645 ?
O7 B15 O16 118.7(8) . 1_655 ?
O9 B15 O16 120.6(8) 2_645 1_655 ?
O4 B16 Ba4 152.3(7) . . ?
O4 B16 O5 123.2(8) . . ?
O4 B16 O11 124.3(8) . . ?
O5 B16 Ba4 56.7(4) . . ?
O5 B16 O11 112.4(9) . . ?
O11 B16 Ba4 63.5(5) . . ?
B10 O1 Ba1 98.0(4) . . ?
B12 O1 Ba1 134.7(5) . . ?
B12 O1 B10 120.1(7) . . ?
B2 O2 Ba2 137.1(5) . 2_646 ?
B13 O2 Ba2 100.1(5) . 2_646 ?
B13 O2 B2 118.8(7) . . ?
B2 O3 Ba2 128.0(7) 1_655 2_646 ?
B2 O3 B3 129.3(10) 1_655 . ?
B3 O3 Ba2 101.9(6) . 2_646 ?
B11 O4 Ba2 104.0(5) . . ?
B16 O4 Ba2 129.7(6) . . ?
B16 O4 B11 122.9(7) . . ?
B1 O5 Ba4 133.8(5) . . ?
B16 O5 Ba4 99.4(5) . . ?
B16 O5 B1 118.8(7) . . ?
B2 O6 Ba3 111.4(5) . . ?
B2 O6 B14 122.8(7) . 2_545 ?
B14 O6 Ba3 100.7(5) 2_545 . ?
B14 O7 Ba3 103.3(5) 2_545 . ?
B15 O7 Ba3 124.0(6) . . ?
B15 O7 B14 131.1(9) . 2_545 ?
B3 O8 Ba3 108.1(5) 1_455 . ?
B10 O8 Ba3 130.9(6) . . ?
B10 O8 B3 118.6(7) . 1_455 ?
B6 O9 Ba4 102.8(5) . . ?
B15 O9 Ba4 109.5(6) 2_655 . ?
B15 O9 B6 122.2(7) 2_655 . ?
B5 O10 Ba1 134.1(6) 1_556 . ?
B5 O10 B6 119.7(7) 1_556 2_546 ?
B6 O10 Ba1 105.1(5) 2_546 . ?
B8 O11 Ba4 142.9(5) . . ?
B16 O11 Ba4 91.8(5) . . ?
B16 O11 B8 123.5(8) . . ?
B9 O12 Ba1 145.0(5) . . ?
B10 O12 Ba1 92.7(5) . . ?
B10 O12 B9 119.8(7) . . ?
B5 O13 Ba3 97.9(5) . . ?
B5 O13 B7 127.1(8) . 1_554 ?
B7 O13 Ba3 135.0(5) 1_554 . ?
B1 O14 Ba1 115.0(5) . 2_656 ?
B1 O14 B11 123.2(7) . . ?
B11 O14 Ba1 102.9(5) . 2_656 ?
B1 O15 Ba4 129.9(7) . 1_655 ?
B1 O15 B6 127.6(9) . 1_655 ?
B6 O15 Ba4 102.1(6) 1_655 1_655 ?
B5 O16 Ba3 98.8(4) . . ?
B15 O16 Ba3 139.3(5) 1_455 . ?
B15 O16 B5 119.8(6) 1_455 . ?
B13 O17 Ba4 136.7(6) 2 1_455 ?
B13 O17 B14 123.1(7) 2 . ?
B14 O17 Ba4 99.5(5) . 1_455 ?
B11 O18 Ba1 102.3(5) . 2_656 ?
B12 O18 Ba1 128.7(7) 2_556 2_656 ?
B12 O18 B11 128.6(9) 2_556 . ?
B4 O19 Ba2 134.1(5) . 1_654 ?
B4 O19 B13 130.5(8) . 2_755 ?
B13 O19 Ba2 95.3(6) 2_755 1_654 ?
B3 O20 Ba2 101.7(6) . 2_646 ?
B12 O20 Ba2 116.5(6) 1_655 2_646 ?
B12 O20 B3 122.2(7) 1_655 . ?
Ba4 F1 Ba4 105.35(16) . 1_455 ?
B14 F1 Ba4 149.5(5) . . ?
B14 F1 Ba4 91.6(4) . 1_455 ?
B11 F2 Ba2 153.0(5) 1_455 . ?
B3 F3 Ba3 146.6(5) . . ?
Ba1 F4 Ba1 106.21(17) . 1_655 ?
B6 F4 Ba1 90.8(5) 2_646 1_655 ?
B6 F4 Ba1 148.2(5) 2_646 . ?
B4 F5 Ba3 105.4(4) . . ?
B7 F6 Ba1 146.4(5) . . ?
Ba3 F7 Ba3 117.47(13) 1_655 . ?
B4 F7 Ba3 146.4(4) . 1_655 ?
B4 F7 Ba3 96.2(4) . . ?
Ba2 F8 Ba2 117.49(13) . 1_655 ?
B7 F8 Ba2 145.4(5) . . ?
B7 F8 Ba2 96.7(4) . 1_655 ?
B8 F9 Ba2 101.4(4) . . ?
Ba4 F10 Ba3 154.60(13) . . ?
B9 F10 Ba3 99.0(4) . . ?
B9 F10 Ba4 106.4(4) . . ?
Ba1 F11 Ba2 154.30(14) . . ?
B8 F11 Ba1 102.8(5) . . ?
B8 F11 Ba2 102.8(5) . . ?
Ba4 F12 Ba4 110.42(14) 1_655 . ?
B9 F12 Ba4 92.7(4) . . ?
B9 F12 Ba4 131.8(4) . 1_655 ?
Ba1 F13 Ba1 111.55(14) 1_455 . ?
B8 F13 Ba1 92.5(4) . . ?
B8 F13 Ba1 131.4(4) . 1_455 ?
B9 F14 Ba3 101.2(4) . . ?
B7 F15 Ba2 105.7(4) . 1_655 ?
B4 F16 Ba4 147.3(4) . 1_655 ?

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 B6 O9 Ba4 -177.0(16) 2_556 . . . ?
Ba1 B6 O9 B15 -54(2) 2_556 . . 2_655 ?
Ba1 B8 O11 Ba4 97.8(8) . . . . ?
Ba1 B8 O11 B16 -102.1(8) . . . . ?
Ba1 B8 F9 Ba2 63.5(11) . . . . ?
Ba1 B8 F11 Ba2 -178.8(3) . . . . ?
Ba1 B8 F13 Ba1 121.9(5) . . . 1_455 ?
Ba1 B10 O1 B12 -154.3(8) . . . . ?
Ba1 B10 O8 Ba3 -119.3(11) . . . . ?
Ba1 B10 O8 B3 80.3(14) . . . 1_455 ?
Ba1 B10 O12 B9 166.5(8) . . . . ?
Ba1 B11 O4 Ba2 -138.8(6) 2_656 . . . ?
Ba1 B11 O4 B16 60.4(11) 2_656 . . . ?
Ba1 B11 O14 B1 -131.9(8) 2_656 . . . ?
Ba1 B11 O18 B12 -173.3(10) 2_656 . . 2_556 ?
Ba2 B3 O3 B2 170.1(9) 2_646 . . 1_655 ?
Ba2 B3 O20 B12 132.1(8) 2_646 . . 1_655 ?
Ba2 B3 F3 Ba3 105.7(9) 2_646 . . . ?
Ba2 B7 F6 Ba1 -141.4(6) 1_655 . . . ?
Ba2 B7 F8 Ba2 170.9(7) 1_655 . . . ?
Ba2 B13 O2 B2 161.3(8) 2_646 . . . ?
Ba3 B4 O19 Ba2 19.6(16) . . . 1_654 ?
Ba3 B4 O19 B13 -166.5(9) . . . 2_755 ?
Ba3 B4 F7 Ba3 -179.2(7) . . . 1_655 ?
Ba3 B4 F16 Ba4 140.0(6) . . . 1_655 ?
Ba3 B5 O13 B7 179.3(8) . . . 1_554 ?
Ba3 B5 O16 B15 -166.6(8) . . . 1_455 ?
Ba3 B14 O17 Ba4 -137.8(6) 2 . . 1_455 ?
Ba3 B14 O17 B13 50.0(12) 2 . . 2 ?
Ba3 B14 F1 Ba4 -93.2(10) 2 . . . ?
Ba3 B14 F1 Ba4 142.2(4) 2 . . 1_455 ?
Ba4 B6 O9 B15 123.2(8) . . . 2_655 ?
Ba4 B14 O17 B13 -172.2(9) 1_455 . . 2 ?
Ba4 B14 F1 Ba4 124.6(9) 1_455 . . . ?
Ba4 B16 O4 Ba2 118.7(11) . . . . ?
Ba4 B16 O4 B11 -85.8(13) . . . . ?
Ba4 B16 O5 B1 153.0(8) . . . . ?
Ba4 B16 O11 B8 -168.1(8) . . . . ?
O1 B10 O8 Ba3 162.0(5) . . . . ?
O1 B10 O8 B3 1.6(12) . . . 1_455 ?
O1 B10 O12 Ba1 28.7(7) . . . . ?
O1 B10 O12 B9 -164.7(7) . . . . ?
O2 B2 O6 Ba3 -115.6(8) . . . . ?
O2 B2 O6 B14 3.7(12) . . . 2_545 ?
O3 B2 O2 Ba2 -38.4(13) 1_455 . . 2_646 ?
O3 B2 O2 B13 169.2(8) 1_455 . . . ?
O3 B2 O6 Ba3 66.4(9) 1_455 . . . ?
O3 B2 O6 B14 -174.2(8) 1_455 . . 2_545 ?
O3 B3 O20 Ba2 -5.2(7) . . . 2_646 ?
O3 B3 O20 B12 126.9(9) . . . 1_655 ?
O3 B3 F3 Ba3 162.7(6) . . . . ?
O4 B11 O14 Ba1 129.5(6) . . . 2_656 ?
O4 B11 O14 B1 -2.4(10) . . . . ?
O4 B11 O18 Ba1 -128.2(6) . . . 2_656 ?
O4 B11 O18 B12 58.5(12) . . . 2_556 ?
O4 B16 O5 Ba4 -146.7(8) . . . . ?
O4 B16 O5 B1 6.3(13) . . . . ?
O4 B16 O11 Ba4 149.1(9) . . . . ?
O4 B16 O11 B8 -19.1(14) . . . . ?
O5 B1 O14 Ba1 -123.1(7) . . . 2_656 ?
O5 B1 O14 B11 3.7(12) . . . . ?
O5 B1 O15 Ba4 -39.8(11) . . . 1_655 ?
O5 B1 O15 B6 148.4(8) . . . 1_655 ?
O5 B16 O4 Ba2 -160.9(6) . . . . ?
O5 B16 O4 B11 -5.4(13) . . . . ?
O5 B16 O11 Ba4 -29.5(7) . . . . ?
O5 B16 O11 B8 162.3(7) . . . . ?
O6 B2 O2 Ba2 143.5(7) . . . 2_646 ?
O6 B2 O2 B13 -8.9(12) . . . . ?
O6 B14 O17 Ba4 161.1(5) 2 . . 1_455 ?
O6 B14 O17 B13 -11.1(11) 2 . . 2 ?
O6 B14 F1 Ba4 -157.8(6) 2 . . 1_455 ?
O6 B14 F1 Ba4 -33.2(13) 2 . . . ?
O7 B14 O17 Ba4 -79.6(7) 2 . . 1_455 ?
O7 B14 O17 B13 108.3(10) 2 . . 2 ?
O7 B14 F1 Ba4 -152.2(7) 2 . . . ?
O7 B14 F1 Ba4 83.1(7) 2 . . 1_455 ?
O8 B3 O3 Ba2 133.4(6) 1_655 . . 2_646 ?
O8 B3 O3 B2 -56.5(11) 1_655 . . 1_655 ?
O8 B3 O20 Ba2 -129.5(7) 1_655 . . 2_646 ?
O8 B3 O20 B12 2.6(12) 1_655 . . 1_655 ?
O8 B3 F3 Ba3 -79.0(11) 1_655 . . . ?
O8 B10 O1 Ba1 147.3(7) . . . . ?
O8 B10 O1 B12 -7.0(12) . . . . ?
O8 B10 O12 Ba1 -149.2(8) . . . . ?
O8 B10 O12 B9 17.3(13) . . . . ?
O9 B15 O7 Ba3 -131.3(8) 2_645 . . . ?
O9 B15 O7 B14 31.6(15) 2_645 . . 2_545 ?
O10 B5 O13 Ba3 -158.6(8) 1_554 . . . ?
O10 B5 O13 B7 20.8(14) 1_554 . . 1_554 ?
O10 B5 O16 Ba3 158.5(7) 1_554 . . . ?
O10 B5 O16 B15 -8.1(11) 1_554 . . 1_455 ?
O10 B6 O9 Ba4 -129.7(7) 2_556 . . . ?
O10 B6 O9 B15 -6.5(12) 2_556 . . 2_655 ?
O11 B8 F9 Ba2 -96.4(6) . . . . ?
O11 B8 F11 Ba1 -83.7(7) . . . . ?
O11 B8 F11 Ba2 97.4(7) . . . . ?
O11 B8 F13 Ba1 -151.0(4) . . . 1_455 ?
O11 B8 F13 Ba1 87.0(6) . . . . ?
O11 B16 O4 Ba2 20.7(13) . . . . ?
O11 B16 O4 B11 176.2(8) . . . . ?
O11 B16 O5 Ba4 31.9(8) . . . . ?
O11 B16 O5 B1 -175.1(8) . . . . ?
O12 B9 F10 Ba3 -100.6(6) . . . . ?
O12 B9 F10 Ba4 78.9(7) . . . . ?
O12 B9 F12 Ba4 -86.1(6) . . . . ?
O12 B9 F12 Ba4 153.2(4) . . . 1_655 ?
O12 B9 F14 Ba3 98.0(6) . . . . ?
O12 B10 O1 Ba1 -30.7(8) . . . . ?
O12 B10 O1 B12 175.0(8) . . . . ?
O12 B10 O8 Ba3 -20.1(13) . . . . ?
O12 B10 O8 B3 179.5(9) . . . 1_455 ?
O13 B5 O16 Ba3 -16.8(7) . . . . ?
O13 B5 O16 B15 176.6(8) . . . 1_455 ?
O13 B7 F6 Ba1 43.7(12) 1_556 . . . ?
O13 B7 F8 Ba2 145.1(6) 1_556 . . 1_655 ?
O13 B7 F8 Ba2 -44.0(11) 1_556 . . . ?
O13 B7 F15 Ba2 -148.6(5) 1_556 . . 1_655 ?
O14 B1 O5 Ba4 136.4(7) . . . . ?
O14 B1 O5 B16 -5.3(12) . . . . ?
O14 B1 O15 Ba4 137.4(7) . . . 1_655 ?
O14 B1 O15 B6 -34.4(14) . . . 1_655 ?
O14 B11 O4 Ba2 164.0(5) . . . . ?
O14 B11 O4 B16 3.2(11) . . . . ?
O14 B11 O18 Ba1 -6.4(7) . . . 2_656 ?
O14 B11 O18 B12 -179.7(7) . . . 2_556 ?
O15 B1 O5 Ba4 -46.3(12) . . . . ?
O15 B1 O5 B16 172.0(8) . . . . ?
O15 B1 O14 Ba1 59.7(10) . . . 2_656 ?
O15 B1 O14 B11 -173.4(8) . . . . ?
O15 B6 O9 Ba4 -6.2(7) 1_455 . . . ?
O15 B6 O9 B15 117.0(10) 1_455 . . 2_655 ?
O16 B5 O13 Ba3 16.4(7) . . . . ?
O16 B5 O13 B7 -164.2(7) . . . 1_554 ?
O16 B15 O7 Ba3 49.8(10) 1_655 . . . ?
O16 B15 O7 B14 -147.4(9) 1_655 . . 2_545 ?
O17 B13 O2 Ba2 -157.8(8) 2_545 . . 2_646 ?
O17 B13 O2 B2 3.5(13) 2_545 . . . ?
O17 B14 F1 Ba4 86.5(10) . . . . ?
O17 B14 F1 Ba4 -38.1(6) . . . 1_455 ?
O18 B11 O4 Ba2 -77.5(8) . . . . ?
O18 B11 O4 B16 121.7(9) . . . . ?
O18 B11 O14 Ba1 6.5(7) . . . 2_656 ?
O18 B11 O14 B1 -125.4(9) . . . . ?
O18 B12 O1 Ba1 45.9(12) 2_546 . . . ?
O18 B12 O1 B10 -171.3(8) 2_546 . . . ?
O19 B4 F5 Ba3 149.5(6) . . . . ?
O19 B4 F7 Ba3 33.5(12) . . . 1_655 ?
O19 B4 F7 Ba3 -147.3(6) . . . . ?
O19 B4 F16 Ba4 -44.4(12) . . . 1_655 ?
O19 B13 O2 Ba2 21.7(8) 2_745 . . 2_646 ?
O19 B13 O2 B2 -176.9(8) 2_745 . . . ?
O20 B3 O3 Ba2 5.3(7) . . . 2_646 ?
O20 B3 O3 B2 175.4(7) . . . 1_655 ?
O20 B3 F3 Ba3 47.2(14) . . . . ?
O20 B12 O1 Ba1 -132.8(7) 1_455 . . . ?
O20 B12 O1 B10 10.1(12) 1_455 . . . ?
F1 B14 O17 Ba4 42.5(6) . . . 1_455 ?
F1 B14 O17 B13 -129.7(9) . . . 2 ?
F2 B11 O4 Ba2 46.4(7) 1_655 . . . ?
F2 B11 O4 B16 -114.4(9) 1_655 . . . ?
F2 B11 O14 Ba1 -114.5(6) 1_655 . . 2_656 ?
F2 B11 O14 B1 113.6(8) 1_655 . . . ?
F2 B11 O18 Ba1 111.8(6) 1_655 . . 2_656 ?
F2 B11 O18 B12 -61.5(12) 1_655 . . 2_556 ?
F3 B3 O3 Ba2 -112.1(7) . . . 2_646 ?
F3 B3 O3 B2 58.0(12) . . . 1_655 ?
F3 B3 O20 Ba2 111.6(7) . . . 2_646 ?
F3 B3 O20 B12 -116.3(9) . . . 1_655 ?
F4 B6 O9 Ba4 110.3(6) 2_656 . . . ?
F4 B6 O9 B15 -126.5(8) 2_656 . . 2_655 ?
F5 B4 O19 Ba2 -32.5(11) . . . 1_654 ?
F5 B4 O19 B13 141.3(8) . . . 2_755 ?
F5 B4 F7 Ba3 -22.8(6) . . . . ?
F5 B4 F7 Ba3 158.0(4) . . . 1_655 ?
F5 B4 F16 Ba4 -167.8(4) . . . 1_655 ?
F6 B7 F8 Ba2 84.1(8) . . . . ?
F6 B7 F8 Ba2 -86.8(6) . . . 1_655 ?
F6 B7 F15 Ba2 84.8(6) . . . 1_655 ?
F7 B4 O19 Ba2 87.9(8) . . . 1_654 ?
F7 B4 O19 B13 -98.2(10) . . . 2_755 ?
F7 B4 F5 Ba3 25.3(6) . . . . ?
F7 B4 F16 Ba4 79.2(9) . . . 1_655 ?
F8 B7 F6 Ba1 -82.1(10) . . . . ?
F8 B7 F15 Ba2 -29.7(5) . . . 1_655 ?
F9 B8 O11 Ba4 -92.4(11) . . . . ?
F9 B8 O11 B16 67.6(10) . . . . ?
F9 B8 F11 Ba1 155.5(5) . . . . ?
F9 B8 F11 Ba2 -23.4(7) . . . . ?
F9 B8 F13 Ba1 -24.8(10) . . . 1_455 ?
F9 B8 F13 Ba1 -146.7(6) . . . . ?
F10 B9 O12 Ba1 -149.9(6) . . . . ?
F10 B9 O12 B10 54.0(11) . . . . ?
F10 B9 F12 Ba4 31.5(5) . . . . ?
F10 B9 F12 Ba4 -89.2(6) . . . 1_655 ?
F10 B9 F14 Ba3 -26.1(7) . . . . ?
F11 B8 O11 Ba4 151.2(5) . . . . ?
F11 B8 O11 B16 -48.7(11) . . . . ?
F11 B8 F9 Ba2 22.9(7) . . . . ?
F11 B8 F13 Ba1 -32.9(5) . . . . ?
F11 B8 F13 Ba1 89.1(7) . . . 1_455 ?
F12 B9 O12 Ba1 -36.7(12) . . . . ?
F12 B9 O12 B10 167.3(7) . . . . ?
F12 B9 F10 Ba3 143.5(4) . . . . ?
F12 B9 F10 Ba4 -36.9(5) . . . . ?
F12 B9 F14 Ba3 -139.4(5) . . . . ?
F13 B8 O11 Ba4 33.2(13) . . . . ?
F13 B8 O11 B16 -166.7(7) . . . . ?
F13 B8 F9 Ba2 137.7(6) . . . . ?
F13 B8 F11 Ba1 37.4(6) . . . . ?
F13 B8 F11 Ba2 -141.4(5) . . . . ?
F14 B9 O12 Ba1 87.2(11) . . . . ?
F14 B9 O12 B10 -68.8(9) . . . . ?
F14 B9 F10 Ba3 25.8(7) . . . . ?
F14 B9 F10 Ba4 -154.7(5) . . . . ?
F14 B9 F12 Ba4 147.6(5) . . . . ?
F14 B9 F12 Ba4 26.9(9) . . . 1_655 ?
F15 B7 F6 Ba1 167.4(4) . . . . ?
F15 B7 F8 Ba2 26.7(5) . . . 1_655 ?
F15 B7 F8 Ba2 -162.4(4) . . . . ?
F16 B4 O19 Ba2 -151.6(5) . . . 1_654 ?
F16 B4 O19 B13 22.3(12) . . . 2_755 ?
F16 B4 F5 Ba3 -88.4(6) . . . . ?
F16 B4 F7 Ba3 90.0(5) . . . . ?
F16 B4 F7 Ba3 -89.2(8) . . . 1_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(2)
2 0.48(2)

