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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 2182054'
loop_
_audit_author_name
_audit_author_address
'Sergey Rashchenko'
;Sobolev Institute of Geology and Mineralogy SB RAS
Russia
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_publcif_datablock.id            {760fbc04-b605-42fc-9d45-8fd8b2d47cfe}

_vrf_PLAT974_I                   
;
PROBLEM: Check Calcd Negative Resid. Density on Ba3 -2.25 eA-3
RESPONSE: The studied crystal is characterized by high absorption which
cannot be completely accounted for by applied empirical corrections
and results in the pronounced oscillations around heavy atoms in Fourier difference map.
;
_vrf_PLAT971_I                   
;
PROBLEM: Check Calcd Resid. Dens. 0.81Ang From Ba4 2.95 eA-3
RESPONSE: The studied crystal is characterized by high absorption which
cannot be completely accounted for by applied empirical corrections
and results in the pronounced oscillations around heavy atoms in Fourier difference map.
;

#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'B7 Ba11.72563 F4 Li1 O21'
_chemical_formula_weight         2105
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/m b c'
_symmetry_space_group_name_Hall  '-P 4c;-2ab'
_symmetry_Int_Tables_number      135

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z+1/2
4 y,-x,z+1/2
5 -x+1/2,y+1/2,-z
6 x+1/2,-y+1/2,-z
7 y+1/2,x+1/2,-z+1/2
8 -y+1/2,-x+1/2,-z+1/2
9 -x,-y,-z
10 x,y,-z
11 y,-x,-z+1/2
12 -y,x,-z+1/2
13 x+1/2,-y+1/2,z
14 -x+1/2,y+1/2,z
15 -y+1/2,-x+1/2,z+1/2
16 y+1/2,x+1/2,z+1/2

_cell_length_a                   13.5360(2)
_cell_length_b                   13.5360(2)
_cell_length_c                   14.9439(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2738.07(7)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    54174
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      29.54
_cell_measurement_temperature    293
_cell_special_details            ?

_exptl_crystal_density_diffrn    5.1064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3595

_exptl_absorpt_coefficient_mu    16.667
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_T_max  1
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            103417
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_full        29.56
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          x-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          ?

_reflns_number_total             1987
_reflns_number_gt                1253
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_gt          0.0480
_refine_ls_R_factor_all          0.0495
_refine_ls_wR_factor_ref         0.0690
_refine_ls_goodness_of_fit_ref   0.6490
_refine_ls_goodness_of_fit_gt    0.5753
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1987
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    ?
_refine_ls_shift/su_max          0.0176
_refine_ls_shift/su_mean         0.0014
_refine_diff_density_max         1.37
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       7080(170)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ba -0.3244 2.2819 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Li -0.0003 0.0001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.31916(3) 0.33189(3) 0.5 Uani 0.00889(15) 8 0.977(8) d . . .
Ba2 Ba 0.56300(2) 0.20069(2) 0.63286(3) Uani 0.00975(11) 16 0.979(8) d . . .
Ba3 Ba 0.20390(2) 0.57779(2) 0.63417(3) Uani 0.01133(12) 16 0.980(8) d . . .
Ba4 Ba 0.5 0.5 0.63336(4) Uani 0.01461(18) 8 0.968(8) d . . .
F1 F 0.4253(3) 0.1395(3) 0.5 Uani 0.0188(16) 8 1 d . . .
F2 F 0.1299(3) 0.4332(3) 0.5 Uani 0.0238(17) 8 1 d . . .
O1 O 0.1867(4) 0.1975(4) 0.5 Uani 0.0156(19) 8 1 d . . .
O2 O 0.5188(3) 0.3543(4) 0.5 Uani 0.0121(16) 8 1 d . . .
O3 O 0.1465(4) 0.0252(3) 0.5 Uani 0.0146(17) 8 1 d . . .
O4 O 0.2468(3) 0.3895(3) 0.6786(3) Uani 0.0190(13) 16 1 d . . .
O5 O 0.3755(3) 0.2680(3) 0.6685(4) Uani 0.0243(14) 16 1 d . . .
O6 O 0.3733(3) 0.3818(3) 0.7910(3) Uani 0.0168(12) 16 1 d . . .
O7 O 0.0494(5) 0.5729(5) 0.7239(6) Uani 0.017(3) 16 0.5 d . . .
B1 B 0.3319(4) 0.3462(4) 0.7132(5) Uani 0.0120(17) 16 1 d . . .
B2 B 0.1182(6) 0.1237(6) 0.5 Uani 0.012(3) 8 1 d . . .
O8 O 0 0.5 0.6404(9) Uani 0.016(4) 8 0.5 d . . .
B3 B 0 0.5 0.7332(13) Uiso 0.008(3) 8 0.5 d . . .
Li1 Li 0 0.5 0.513(3) Uiso 0.015(6) 8 0.5 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1 Ba 0.0085(2) 0.0077(2) 0.0104(3) -0.00185(16) 0 0
Ba2 Ba 0.01033(18) 0.01029(18) 0.0086(2) -0.00015(10) -0.00013(13) 0.00042(13)
Ba3 Ba 0.01161(18) 0.01023(17) 0.0122(3) 0.00167(11) -0.00042(13) 0.00054(13)
Ba4 Ba 0.0154(3) 0.0191(3) 0.0093(3) 0.0073(2) 0 0
F1 F 0.019(2) 0.018(2) 0.020(3) -0.0034(18) 0 0
F2 F 0.018(2) 0.017(2) 0.036(4) -0.0006(18) 0 0
O1 O 0.011(2) 0.010(2) 0.026(4) -0.005(2) 0 0
O2 O 0.009(2) 0.013(2) 0.015(3) 0.0037(19) 0 0
O3 O 0.014(3) 0.010(2) 0.020(4) -0.002(2) 0 0
O4 O 0.0209(19) 0.0183(19) 0.018(3) 0.0049(15) -0.007(2) 0.0009(18)
O5 O 0.021(2) 0.029(2) 0.023(3) 0.0078(17) 0.000(2) -0.008(2)
O6 O 0.0157(18) 0.0209(19) 0.014(3) 0.0014(16) -0.0050(18) -0.0048(19)
O7 O 0.019(4) 0.019(4) 0.014(6) -0.002(3) 0.002(4) 0.000(4)
B1 B 0.015(3) 0.012(3) 0.010(4) -0.001(2) 0.001(3) 0.003(3)
B2 B 0.014(4) 0.013(4) 0.009(5) 0.002(3) 0 0
O8 O 0.019(6) 0.017(5) 0.013(7) 0.004(4) 0 0

loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba1 F1 . . 2.974(4) ?
Ba1 F2 . . 2.906(4) ?
Ba1 O1 . . 2.554(5) ?
Ba1 O2 . . 2.719(5) ?
Ba1 O3 . 5_556 2.658(5) ?
Ba1 O4 . . 2.948(4) ?
Ba1 O4 . 10_556 2.948(4) ?
Ba1 O5 . . 2.769(5) ?
Ba1 O5 . 10_556 2.769(5) ?
Ba2 F1 . . 2.847(3) ?
Ba2 F2 . 6_556 2.837(3) ?
Ba2 O1 . 6_556 2.941(4) ?
Ba2 O2 . . 2.936(4) ?
Ba2 O4 . 12_656 2.957(5) ?
Ba2 O4 . 13_555 2.855(4) ?
Ba2 O5 . . 2.748(4) ?
Ba2 O6 . 12_656 2.704(4) ?
Ba2 O7 . 14_545 2.675(8) ?
Ba2 O8 . 13_555 2.8494(6) ?
Ba3 F1 . 5_556 2.788(3) ?
Ba3 F2 . . 2.976(3) ?
Ba3 O1 . 5_556 2.972(4) ?
Ba3 O3 . 5_556 2.938(4) ?
Ba3 O4 . . 2.697(4) ?
Ba3 O5 . 11_566 3.138(5) ?
Ba3 O5 . 14_555 2.837(4) ?
Ba3 O6 . 11_566 2.737(4) ?
Ba3 O7 . . 2.486(8) ?
Ba3 O7 . 7_456 2.790(8) ?
Ba3 O8 . . 2.9554(5) ?
Ba4 O2 . . 2.816(3) ?
Ba4 O2 . 2_665 2.816(3) ?
Ba4 O3 . 5_556 2.832(4) ?
Ba4 O3 . 6_556 2.832(4) ?
Ba4 O6 . 11_566 2.604(4) ?
Ba4 O6 . 12_656 2.604(4) ?
B1 O4 . . 1.391(7) ?
B1 O5 . . 1.385(8) ?
B1 O6 . . 1.377(8) ?
B2 O1 . . 1.363(10) ?
B2 O2 . 6_456 1.378(10) ?
B2 O3 . . 1.387(10) ?
B3 O7 . . 1.200(8) ?
B3 O7 . 2_565 1.200(8) ?
B3 O7 . 7_456 1.353(12) ?
B3 O7 . 8_556 1.353(12) ?
B3 O8 . . 1.39(2) ?
Li1 F1 . 5_556 2.152(6) ?
Li1 F1 . 6_456 2.152(6) ?
Li1 F2 . . 1.987(6) ?
Li1 F2 . 2_565 1.987(6) ?
Li1 O8 . . 1.90(4) ?
Li1 O8 . 9_566 2.30(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1 Ba1 F2 . . . 147.04(12) ?
F1 Ba1 O1 . . . 73.45(14) ?
F1 Ba1 O2 . . . 67.51(13) ?
F1 Ba1 O3 . . 5_556 141.03(13) ?
F1 Ba1 O4 . . . 113.08(7) ?
F1 Ba1 O4 . . 10_556 113.08(7) ?
F1 Ba1 O5 . . . 66.01(9) ?
F1 Ba1 O5 . . 10_556 66.01(9) ?
F2 Ba1 O1 . . . 73.59(14) ?
F2 Ba1 O2 . . . 145.44(13) ?
F2 Ba1 O3 . . 5_556 71.93(14) ?
F2 Ba1 O4 . . . 65.32(8) ?
F2 Ba1 O4 . . 10_556 65.32(8) ?
F2 Ba1 O5 . . . 112.98(9) ?
F2 Ba1 O5 . . 10_556 112.98(9) ?
O1 Ba1 O2 . . . 140.97(15) ?
O1 Ba1 O3 . . 5_556 145.52(15) ?
O1 Ba1 O4 . . . 87.45(8) ?
O1 Ba1 O4 . . 10_556 87.45(8) ?
O1 Ba1 O5 . . . 88.33(9) ?
O1 Ba1 O5 . . 10_556 88.33(9) ?
O2 Ba1 O3 . . 5_556 73.51(15) ?
O2 Ba1 O4 . . . 107.49(8) ?
O2 Ba1 O4 . . 10_556 107.49(8) ?
O2 Ba1 O5 . . . 76.17(9) ?
O2 Ba1 O5 . . 10_556 76.17(9) ?
O3 Ba1 O4 5_556 . . 78.33(8) ?
O3 Ba1 O4 5_556 . 10_556 78.33(8) ?
O3 Ba1 O5 5_556 . . 105.02(9) ?
O3 Ba1 O5 5_556 . 10_556 105.02(9) ?
O4 Ba1 O4 . . 10_556 129.75(11) ?
O4 Ba1 O5 . . . 49.54(11) ?
O4 Ba1 O5 . . 10_556 175.76(11) ?
O4 Ba1 O5 10_556 . . 175.76(11) ?
O4 Ba1 O5 10_556 . 10_556 49.54(11) ?
O5 Ba1 O5 . . 10_556 130.77(12) ?
F1 Ba2 F2 . . 6_556 62.29(11) ?
F1 Ba2 O1 . . 6_556 92.20(9) ?
F1 Ba2 O2 . . . 66.47(11) ?
F1 Ba2 O4 . . 12_656 150.29(9) ?
F1 Ba2 O4 . . 13_555 127.84(12) ?
F1 Ba2 O5 . . . 68.08(13) ?
F1 Ba2 O6 . . 12_656 136.54(12) ?
F1 Ba2 O7 . . 14_545 78.1(2) ?
F1 Ba2 O8 . . 13_555 63.5(2) ?
F2 Ba2 O1 6_556 . 6_556 69.22(11) ?
F2 Ba2 O2 6_556 . . 92.53(9) ?
F2 Ba2 O4 6_556 . 12_656 137.10(10) ?
F2 Ba2 O4 6_556 . 13_555 67.43(12) ?
F2 Ba2 O5 6_556 . . 129.95(13) ?
F2 Ba2 O6 6_556 . 12_656 139.33(12) ?
F2 Ba2 O7 6_556 . 14_545 97.16(19) ?
F2 Ba2 O8 6_556 . 13_555 60.9(2) ?
O1 Ba2 O2 6_556 . . 47.75(12) ?
O1 Ba2 O4 6_556 . 12_656 114.87(10) ?
O1 Ba2 O4 6_556 . 13_555 82.29(12) ?
O1 Ba2 O5 6_556 . . 120.08(13) ?
O1 Ba2 O6 6_556 . 12_656 73.85(12) ?
O1 Ba2 O7 6_556 . 14_545 166.0(2) ?
O1 Ba2 O8 6_556 . 13_555 130.1(2) ?
O2 Ba2 O4 . . 12_656 122.62(10) ?
O2 Ba2 O4 . . 13_555 129.97(12) ?
O2 Ba2 O5 . . . 73.02(13) ?
O2 Ba2 O6 . . 12_656 74.29(12) ?
O2 Ba2 O7 . . 14_545 133.30(19) ?
O2 Ba2 O8 . . 13_555 129.8(2) ?
O4 Ba2 O4 12_656 . 13_555 70.89(11) ?
O4 Ba2 O5 12_656 . . 86.91(13) ?
O4 Ba2 O6 12_656 . 12_656 49.93(12) ?
O4 Ba2 O7 12_656 . 14_545 77.0(2) ?
O4 Ba2 O8 12_656 . 13_555 103.2(3) ?
O4 Ba2 O5 13_555 . . 154.19(14) ?
O4 Ba2 O6 13_555 . 12_656 91.60(11) ?
O4 Ba2 O7 13_555 . 14_545 95.59(18) ?
O4 Ba2 O8 13_555 . 13_555 81.01(10) ?
O5 Ba2 O6 . . 12_656 83.52(12) ?
O5 Ba2 O7 . . 14_545 65.84(18) ?
O5 Ba2 O8 . . 13_555 91.84(10) ?
O6 Ba2 O7 12_656 . 14_545 120.1(2) ?
O6 Ba2 O8 12_656 . 13_555 152.9(3) ?
O7 Ba2 O8 14_545 . 13_555 36.3(3) ?
F1 Ba3 F2 5_556 . . 60.10(11) ?
F1 Ba3 O1 5_556 . 5_556 70.36(11) ?
F1 Ba3 O3 5_556 . 5_556 90.82(9) ?
F1 Ba3 O4 5_556 . . 126.54(12) ?
F1 Ba3 O5 5_556 . 11_566 142.06(10) ?
F1 Ba3 O5 5_556 . 14_555 67.68(13) ?
F1 Ba3 O6 5_556 . 11_566 140.63(12) ?
F1 Ba3 O7 5_556 . . 82.4(2) ?
F1 Ba3 O7 5_556 . 7_456 100.92(18) ?
F1 Ba3 O8 5_556 . . 62.9(2) ?
F2 Ba3 O1 . . 5_556 94.11(9) ?
F2 Ba3 O3 . . 5_556 67.23(12) ?
F2 Ba3 O4 . . . 67.47(12) ?
F2 Ba3 O5 . . 11_566 149.16(9) ?
F2 Ba3 O5 . . 14_555 126.24(12) ?
F2 Ba3 O6 . . 11_566 136.96(12) ?
F2 Ba3 O7 . . . 93.6(2) ?
F2 Ba3 O7 . . 7_456 101.98(18) ?
F2 Ba3 O8 . . . 58.2(2) ?
O1 Ba3 O3 5_556 . 5_556 47.80(13) ?
O1 Ba3 O4 5_556 . . 125.01(13) ?
O1 Ba3 O5 5_556 . 11_566 112.74(10) ?
O1 Ba3 O5 5_556 . 14_555 79.41(13) ?
O1 Ba3 O6 5_556 . 11_566 72.87(12) ?
O1 Ba3 O7 5_556 . . 142.9(2) ?
O1 Ba3 O7 5_556 . 7_456 154.70(17) ?
O1 Ba3 O8 5_556 . . 132.9(2) ?
O3 Ba3 O4 5_556 . . 77.91(12) ?
O3 Ba3 O5 5_556 . 11_566 119.97(10) ?
O3 Ba3 O5 5_556 . 14_555 127.20(13) ?
O3 Ba3 O6 5_556 . 11_566 74.39(12) ?
O3 Ba3 O7 5_556 . . 160.4(2) ?
O3 Ba3 O7 5_556 . 7_456 157.41(17) ?
O3 Ba3 O8 5_556 . . 125.4(2) ?
O4 Ba3 O5 . . 11_566 84.22(12) ?
O4 Ba3 O5 . . 14_555 153.48(14) ?
O4 Ba3 O6 . . 11_566 86.48(11) ?
O4 Ba3 O7 . . . 91.35(19) ?
O4 Ba3 O7 . . 7_456 79.60(18) ?
O4 Ba3 O8 . . . 81.77(10) ?
O5 Ba3 O5 11_566 . 14_555 75.66(12) ?
O5 Ba3 O6 11_566 . 11_566 47.46(12) ?
O5 Ba3 O7 11_566 . . 74.4(2) ?
O5 Ba3 O7 11_566 . 7_456 59.29(18) ?
O5 Ba3 O8 11_566 . . 107.5(3) ?
O5 Ba3 O6 14_555 . 11_566 92.29(11) ?
O5 Ba3 O7 14_555 . . 66.89(19) ?
O5 Ba3 O7 14_555 . 7_456 75.34(18) ?
O5 Ba3 O8 14_555 . . 87.92(9) ?
O6 Ba3 O7 11_566 . . 121.8(2) ?
O6 Ba3 O7 11_566 . 7_456 106.4(2) ?
O6 Ba3 O8 11_566 . . 153.5(3) ?
O7 Ba3 O7 . . 7_456 18.5(3) ?
O7 Ba3 O8 . . . 35.7(3) ?
O7 Ba3 O8 7_456 . . 48.2(3) ?
O2 Ba4 O2 . . 2_665 89.88(10) ?
O2 Ba4 O3 . . 5_556 69.48(12) ?
O2 Ba4 O3 . . 6_556 49.77(13) ?
O2 Ba4 O6 . . 11_566 145.53(13) ?
O2 Ba4 O6 . . 12_656 77.89(13) ?
O2 Ba4 O3 2_665 . 5_556 49.77(13) ?
O2 Ba4 O3 2_665 . 6_556 69.48(12) ?
O2 Ba4 O6 2_665 . 11_566 77.89(13) ?
O2 Ba4 O6 2_665 . 12_656 145.53(13) ?
O3 Ba4 O3 5_556 . 6_556 90.53(10) ?
O3 Ba4 O6 5_556 . 11_566 78.24(13) ?
O3 Ba4 O6 5_556 . 12_656 144.60(13) ?
O3 Ba4 O6 6_556 . 11_566 144.60(13) ?
O3 Ba4 O6 6_556 . 12_656 78.24(13) ?
O6 Ba4 O6 11_566 . 12_656 128.53(15) ?
O4 B1 O5 . . . 119.7(6) ?
O4 B1 O6 . . . 120.2(5) ?
O5 B1 O6 . . . 120.1(5) ?
O1 B2 O2 . . 6_456 120.4(7) ?
O1 B2 O3 . . . 121.1(7) ?
O2 B2 O3 6_456 . . 118.5(7) ?
O7 B3 O7 . . 2_565 167(2) ?
O7 B3 O7 . . 7_456 40.7(6) ?
O7 B3 O7 . . 8_556 150.1(13) ?
O7 B3 O8 . . . 83.3(10) ?
O7 B3 O7 2_565 . 7_456 150.1(13) ?
O7 B3 O7 2_565 . 8_556 40.7(6) ?
O7 B3 O8 2_565 . . 83.3(10) ?
O7 B3 O7 7_456 . 8_556 123.6(16) ?
O7 B3 O8 7_456 . . 118.2(8) ?
O7 B3 O8 8_556 . . 118.2(8) ?
F1 Li1 F1 5_556 . 6_456 169(2) ?
F1 Li1 F2 5_556 . . 88.5(3) ?
F1 Li1 F2 5_556 . 2_565 90.4(3) ?
F1 Li1 O8 5_556 . . 95.4(11) ?
F1 Li1 O8 5_556 . 9_566 84.6(11) ?
F1 Li1 F2 6_456 . . 90.4(3) ?
F1 Li1 F2 6_456 . 2_565 88.5(3) ?
F1 Li1 O8 6_456 . . 95.4(11) ?
F1 Li1 O8 6_456 . 9_566 84.6(11) ?
F2 Li1 F2 . . 2_565 168(2) ?
F2 Li1 O8 . . . 95.8(12) ?
F2 Li1 O8 . . 9_566 84.2(12) ?
F2 Li1 O8 2_565 . . 95.8(12) ?
F2 Li1 O8 2_565 . 9_566 84.2(12) ?
O8 Li1 O8 . . 9_566 180 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
