# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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. 
# 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1965907'
loop_
_audit_author_name
_audit_author_address
'Zhaohong Miao'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-11-15 deposited with the CCDC.	2020-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B7 Ba2 F O12'
_chemical_formula_weight         561.35

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.328(3)
_cell_length_b                   10.910(3)
_cell_length_c                   18.817(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.136(4)
_cell_angle_gamma                90
_cell_volume                     1885.1(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1910
_cell_measurement_theta_min      3.87
_cell_measurement_theta_max      27.48

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.956
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    8.397
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.6474
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5729
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.199
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2166
_reflns_number_gt                1864
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00068(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2166
_refine_ls_number_parameters     201
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0531
_refine_ls_wR_factor_gt          0.0507
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.000000 0.53579(4) 0.250000 0.01046(11) Uani 1 2 d S T P . .
Ba2 Ba -0.00965(3) 1.21258(2) 0.02564(2) 0.00885(9) Uani 1 1 d . . . . .
Ba3 Ba 0.000000 0.98797(4) 0.250000 0.01157(12) Uani 1 2 d S T P . .
B1 B 0.2152(6) 0.5327(5) 0.4359(3) 0.0074(11) Uani 1 1 d . . . . .
B2 B 0.1446(6) 0.7524(5) 0.3806(3) 0.0057(10) Uani 1 1 d . U . . .
B3 B -0.1863(6) 0.9618(4) 0.0706(3) 0.0029(10) Uani 1 1 d . . . . .
B4 B 0.0600(6) 0.4993(5) 0.0785(3) 0.0065(11) Uani 1 1 d . U . . .
B5 B 0.2489(6) 0.3720(5) 0.3446(3) 0.0048(10) Uani 1 1 d . U . . .
B6 B -0.2664(6) 0.7429(5) 0.2326(3) 0.0063(10) Uani 1 1 d . U . . .
B7 B -0.2569(6) 1.1462(5) 0.1409(3) 0.0077(11) Uani 1 1 d . . . . .
O1 O -0.1504(3) 1.0677(3) 0.11657(16) 0.0070(7) Uani 1 1 d . . . . .
O2 O -0.2442(4) 1.2724(3) 0.11154(17) 0.0094(7) Uani 1 1 d . . . . .
O3 O 0.2591(4) 0.8609(3) 0.22901(16) 0.0110(8) Uani 1 1 d . . . . .
O4 O 0.1457(4) 0.7371(3) 0.30773(17) 0.0079(7) Uani 1 1 d . . . . .
O5 O 0.0904(4) 0.6091(3) 0.11142(17) 0.0115(7) Uani 1 1 d . . . . .
O6 O 0.2548(4) 0.4903(3) 0.36710(16) 0.0079(7) Uani 1 1 d . . . . .
O7 O 0.0817(4) 0.4645(3) 0.44423(16) 0.0076(7) Uani 1 1 d . . . . .
O8 O 0.1954(3) 0.6677(3) 0.43150(16) 0.0069(7) Uani 1 1 d . . . . .
O9 O 0.0838(3) 0.8593(3) 0.40087(17) 0.0067(7) Uani 1 1 d . . . . .
O10 O 0.3309(3) 0.5074(3) 0.49630(16) 0.0050(7) Uani 1 1 d . . . . .
O11 O -0.3338(3) 0.9156(3) 0.07340(16) 0.0070(7) Uani 1 1 d . . . . .
O12 O -0.2619(4) 0.6413(3) 0.28090(16) 0.0090(7) Uani 1 1 d . . . . .
F1 F 0.0963(3) 1.2398(3) 0.18297(15) 0.0165(7) 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 O4 2.707(3) 2 ?
Ba1 O4 2.707(3) . ?
Ba1 O12 2.852(3) . ?
Ba1 O12 2.852(3) 2 ?
Ba1 O3 2.922(3) 3_445 ?
Ba1 O3 2.922(3) 4_545 ?
Ba1 O6 2.985(3) 2 ?
Ba1 O6 2.985(3) . ?
Ba1 O5 2.988(3) 2 ?
Ba1 O5 2.988(3) . ?
Ba1 B5 3.209(5) . ?
Ba1 B5 3.209(5) 2 ?
Ba2 O9 2.758(3) 6_575 ?
Ba2 O11 2.808(3) 3 ?
Ba2 O1 2.818(3) . ?
Ba2 O10 2.826(3) 8_465 ?
Ba2 O10 2.864(3) 4 ?
Ba2 O7 2.908(3) 2_565 ?
Ba2 O8 2.941(3) 4 ?
Ba2 F1 2.966(3) . ?
Ba2 O2 3.012(3) . ?
Ba2 O8 3.114(3) 6_575 ?
Ba2 O2 3.142(3) 7_475 ?
Ba2 O5 3.212(3) 5_575 ?
Ba3 O12 2.760(3) 3 ?
Ba3 O12 2.760(3) 4_455 ?
Ba3 O1 2.791(3) 2 ?
Ba3 O1 2.791(3) . ?
Ba3 O3 2.873(3) . ?
Ba3 O3 2.873(3) 2 ?
Ba3 O9 3.140(3) . ?
Ba3 O9 3.140(3) 2 ?
Ba3 O4 3.162(3) . ?
Ba3 O4 3.162(3) 2 ?
Ba3 F1 3.216(3) . ?
Ba3 F1 3.216(3) 2 ?
B1 O10 1.449(6) . ?
B1 O6 1.481(6) . ?
B1 O7 1.483(6) . ?
B1 O8 1.485(6) . ?
B2 O8 1.356(6) . ?
B2 O9 1.379(6) . ?
B2 O4 1.383(6) . ?
B3 O1 1.447(6) . ?
B3 O10 1.473(6) 8_465 ?
B3 O11 1.476(6) . ?
B3 O9 1.508(6) 2 ?
B4 O5 1.356(6) . ?
B4 O11 1.363(6) 3_545 ?
B4 O7 1.369(6) 2 ?
B5 O6 1.356(6) . ?
B5 O2 1.370(6) 2_545 ?
B5 O3 1.380(6) 4_545 ?
B6 O12 1.429(6) . ?
B6 F1 1.447(6) 3_445 ?
B6 O4 1.465(6) 2 ?
B6 O3 1.472(6) 2 ?
B7 O1 1.446(6) . ?
B7 O12 1.452(6) 4_455 ?
B7 O5 1.490(6) 3_455 ?
B7 O2 1.496(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
O4 Ba1 O4 71.59(14) 2 . ?
O4 Ba1 O12 50.71(9) 2 . ?
O4 Ba1 O12 88.75(10) . . ?
O4 Ba1 O12 88.75(10) 2 2 ?
O4 Ba1 O12 50.71(9) . 2 ?
O12 Ba1 O12 132.37(12) . 2 ?
O4 Ba1 O3 98.95(10) 2 3_445 ?
O4 Ba1 O3 154.68(9) . 3_445 ?
O12 Ba1 O3 67.98(9) . 3_445 ?
O12 Ba1 O3 154.47(8) 2 3_445 ?
O4 Ba1 O3 154.68(9) 2 4_545 ?
O4 Ba1 O3 98.95(10) . 4_545 ?
O12 Ba1 O3 154.47(8) . 4_545 ?
O12 Ba1 O3 67.98(9) 2 4_545 ?
O3 Ba1 O3 98.44(13) 3_445 4_545 ?
O4 Ba1 O6 63.92(9) 2 2 ?
O4 Ba1 O6 135.20(9) . 2 ?
O12 Ba1 O6 67.55(9) . 2 ?
O12 Ba1 O6 121.08(8) 2 2 ?
O3 Ba1 O6 45.39(8) 3_445 2 ?
O3 Ba1 O6 119.00(9) 4_545 2 ?
O4 Ba1 O6 135.20(9) 2 . ?
O4 Ba1 O6 63.92(9) . . ?
O12 Ba1 O6 121.08(8) . . ?
O12 Ba1 O6 67.55(9) 2 . ?
O3 Ba1 O6 119.00(9) 3_445 . ?
O3 Ba1 O6 45.39(8) 4_545 . ?
O6 Ba1 O6 160.84(12) 2 . ?
O4 Ba1 O5 86.22(9) 2 2 ?
O4 Ba1 O5 68.37(9) . 2 ?
O12 Ba1 O5 47.96(9) . 2 ?
O12 Ba1 O5 116.96(9) 2 2 ?
O3 Ba1 O5 87.96(9) 3_445 2 ?
O3 Ba1 O5 112.68(8) 4_545 2 ?
O6 Ba1 O5 112.24(9) 2 2 ?
O6 Ba1 O5 73.18(9) . 2 ?
O4 Ba1 O5 68.37(9) 2 . ?
O4 Ba1 O5 86.22(9) . . ?
O12 Ba1 O5 116.96(9) . . ?
O12 Ba1 O5 47.96(9) 2 . ?
O3 Ba1 O5 112.68(8) 3_445 . ?
O3 Ba1 O5 87.96(9) 4_545 . ?
O6 Ba1 O5 73.18(9) 2 . ?
O6 Ba1 O5 112.24(9) . . ?
O5 Ba1 O5 148.92(12) 2 . ?
O4 Ba1 B5 159.60(11) 2 . ?
O4 Ba1 B5 88.04(12) . . ?
O12 Ba1 B5 132.36(11) . . ?
O12 Ba1 B5 77.04(11) 2 . ?
O3 Ba1 B5 100.11(11) 3_445 . ?
O3 Ba1 B5 25.46(10) 4_545 . ?
O6 Ba1 B5 136.17(11) 2 . ?
O6 Ba1 B5 24.95(10) . . ?
O5 Ba1 B5 87.29(11) 2 . ?
O5 Ba1 B5 110.22(11) . . ?
O4 Ba1 B5 88.04(12) 2 2 ?
O4 Ba1 B5 159.60(11) . 2 ?
O12 Ba1 B5 77.04(11) . 2 ?
O12 Ba1 B5 132.36(11) 2 2 ?
O3 Ba1 B5 25.46(10) 3_445 2 ?
O3 Ba1 B5 100.12(11) 4_545 2 ?
O6 Ba1 B5 24.95(10) 2 2 ?
O6 Ba1 B5 136.17(11) . 2 ?
O5 Ba1 B5 110.22(11) 2 2 ?
O5 Ba1 B5 87.29(11) . 2 ?
B5 Ba1 B5 112.34(18) . 2 ?
O9 Ba2 O11 104.03(9) 6_575 3 ?
O9 Ba2 O1 127.46(9) 6_575 . ?
O11 Ba2 O1 123.81(9) 3 . ?
O9 Ba2 O10 80.01(9) 6_575 8_465 ?
O11 Ba2 O10 171.89(9) 3 8_465 ?
O1 Ba2 O10 49.97(9) . 8_465 ?
O9 Ba2 O10 51.39(8) 6_575 4 ?
O11 Ba2 O10 109.92(9) 3 4 ?
O1 Ba2 O10 89.66(9) . 4 ?
O10 Ba2 O10 66.91(11) 8_465 4 ?
O9 Ba2 O7 123.58(8) 6_575 2_565 ?
O11 Ba2 O7 48.25(9) 3 2_565 ?
O1 Ba2 O7 105.28(9) . 2_565 ?
O10 Ba2 O7 135.14(9) 8_465 2_565 ?
O10 Ba2 O7 157.95(9) 4 2_565 ?
O9 Ba2 O8 74.75(9) 6_575 4 ?
O11 Ba2 O8 63.00(9) 3 4 ?
O1 Ba2 O8 106.75(9) . 4 ?
O10 Ba2 O8 112.14(9) 8_465 4 ?
O10 Ba2 O8 48.08(9) 4 4 ?
O7 Ba2 O8 110.93(9) 2_565 4 ?
O9 Ba2 F1 141.11(9) 6_575 . ?
O11 Ba2 F1 61.87(8) 3 . ?
O1 Ba2 F1 63.83(8) . . ?
O10 Ba2 F1 110.57(8) 8_465 . ?
O10 Ba2 F1 97.00(8) 4 . ?
O7 Ba2 F1 76.04(8) 2_565 . ?
O8 Ba2 F1 66.56(8) 4 . ?
O9 Ba2 O2 152.47(9) 6_575 . ?
O11 Ba2 O2 95.50(9) 3 . ?
O1 Ba2 O2 48.36(8) . . ?
O10 Ba2 O2 83.21(9) 8_465 . ?
O10 Ba2 O2 137.98(8) 4 . ?
O7 Ba2 O2 58.41(8) 2_565 . ?
O8 Ba2 O2 132.22(9) 4 . ?
F1 Ba2 O2 65.70(9) . . ?
O9 Ba2 O8 46.94(8) 6_575 6_575 ?
O11 Ba2 O8 57.89(8) 3 6_575 ?
O1 Ba2 O8 168.30(9) . 6_575 ?
O10 Ba2 O8 126.87(8) 8_465 6_575 ?
O10 Ba2 O8 79.31(8) 4 6_575 ?
O7 Ba2 O8 84.29(8) 2_565 6_575 ?
O8 Ba2 O8 62.84(10) 4 6_575 ?
F1 Ba2 O8 113.31(8) . 6_575 ?
O2 Ba2 O8 142.32(8) . 6_575 ?
O9 Ba2 O2 67.07(9) 6_575 7_475 ?
O11 Ba2 O2 121.53(8) 3 7_475 ?
O1 Ba2 O2 100.19(9) . 7_475 ?
O10 Ba2 O2 66.46(8) 8_465 7_475 ?
O10 Ba2 O2 106.38(8) 4 7_475 ?
O7 Ba2 O2 87.16(8) 2_565 7_475 ?
O8 Ba2 O2 141.51(8) 4 7_475 ?
F1 Ba2 O2 151.82(9) . 7_475 ?
O2 Ba2 O2 86.26(9) . 7_475 ?
O8 Ba2 O2 86.79(8) 6_575 7_475 ?
O9 Ba2 O5 63.47(8) 6_575 5_575 ?
O11 Ba2 O5 79.67(9) 3 5_575 ?
O1 Ba2 O5 139.35(9) . 5_575 ?
O10 Ba2 O5 108.44(8) 8_465 5_575 ?
O10 Ba2 O5 114.70(8) 4 5_575 ?
O7 Ba2 O5 63.57(8) 2_565 5_575 ?
O8 Ba2 O5 113.75(8) 4 5_575 ?
F1 Ba2 O5 136.94(8) . 5_575 ?
O2 Ba2 O5 102.11(9) . 5_575 ?
O8 Ba2 O5 50.95(8) 6_575 5_575 ?
O2 Ba2 O5 43.50(8) 7_475 5_575 ?
O12 Ba3 O12 105.35(13) 3 4_455 ?
O12 Ba3 O1 50.44(9) 3 2 ?
O12 Ba3 O1 105.02(9) 4_455 2 ?
O12 Ba3 O1 105.02(9) 3 . ?
O12 Ba3 O1 50.44(9) 4_455 . ?
O1 Ba3 O1 143.69(12) 2 . ?
O12 Ba3 O3 69.90(9) 3 . ?
O12 Ba3 O3 158.25(9) 4_455 . ?
O1 Ba3 O3 88.41(9) 2 . ?
O1 Ba3 O3 109.18(9) . . ?
O12 Ba3 O3 158.25(9) 3 2 ?
O12 Ba3 O3 69.90(9) 4_455 2 ?
O1 Ba3 O3 109.17(9) 2 2 ?
O1 Ba3 O3 88.41(9) . 2 ?
O3 Ba3 O3 122.29(12) . 2 ?
O12 Ba3 O9 91.00(8) 3 . ?
O12 Ba3 O9 121.65(8) 4_455 . ?
O1 Ba3 O9 47.17(8) 2 . ?
O1 Ba3 O9 163.42(9) . . ?
O3 Ba3 O9 80.03(8) . . ?
O3 Ba3 O9 75.02(9) 2 . ?
O12 Ba3 O9 121.65(8) 3 2 ?
O12 Ba3 O9 91.00(8) 4_455 2 ?
O1 Ba3 O9 163.42(9) 2 2 ?
O1 Ba3 O9 47.17(8) . 2 ?
O3 Ba3 O9 75.02(9) . 2 ?
O3 Ba3 O9 80.03(8) 2 2 ?
O9 Ba3 O9 126.89(11) . 2 ?
O12 Ba3 O4 99.86(9) 3 . ?
O12 Ba3 O4 151.46(9) 4_455 . ?
O1 Ba3 O4 80.97(9) 2 . ?
O1 Ba3 O4 134.13(8) . . ?
O3 Ba3 O4 46.25(8) . . ?
O3 Ba3 O4 81.72(9) 2 . ?
O9 Ba3 O4 43.85(8) . . ?
O9 Ba3 O4 86.97(8) 2 . ?
O12 Ba3 O4 151.46(9) 3 2 ?
O12 Ba3 O4 99.86(9) 4_455 2 ?
O1 Ba3 O4 134.13(8) 2 2 ?
O1 Ba3 O4 80.97(9) . 2 ?
O3 Ba3 O4 81.72(9) . 2 ?
O3 Ba3 O4 46.25(8) 2 2 ?
O9 Ba3 O4 86.97(8) . 2 ?
O9 Ba3 O4 43.85(8) 2 2 ?
O4 Ba3 O4 60.10(12) . 2 ?
O12 Ba3 F1 45.16(8) 3 . ?
O12 Ba3 F1 70.69(9) 4_455 . ?
O1 Ba3 F1 87.47(8) 2 . ?
O1 Ba3 F1 60.78(8) . . ?
O3 Ba3 F1 93.36(8) . . ?
O3 Ba3 F1 139.98(8) 2 . ?
O9 Ba3 F1 133.96(8) . . ?
O9 Ba3 F1 93.99(7) 2 . ?
O4 Ba3 F1 137.85(8) . . ?
O4 Ba3 F1 137.52(8) 2 . ?
O12 Ba3 F1 70.69(9) 3 2 ?
O12 Ba3 F1 45.16(8) 4_455 2 ?
O1 Ba3 F1 60.78(8) 2 2 ?
O1 Ba3 F1 87.47(8) . 2 ?
O3 Ba3 F1 139.98(8) . 2 ?
O3 Ba3 F1 93.36(8) 2 2 ?
O9 Ba3 F1 93.99(7) . 2 ?
O9 Ba3 F1 133.96(8) 2 2 ?
O4 Ba3 F1 137.52(8) . 2 ?
O4 Ba3 F1 137.85(8) 2 2 ?
F1 Ba3 F1 62.65(11) . 2 ?
O10 B1 O6 111.1(4) . . ?
O10 B1 O7 110.2(4) . . ?
O6 B1 O7 106.2(4) . . ?
O10 B1 O8 107.5(4) . . ?
O6 B1 O8 108.0(4) . . ?
O7 B1 O8 113.9(4) . . ?
O10 B1 Ba2 58.2(2) . 4_545 ?
O6 B1 Ba2 92.9(3) . 4_545 ?
O7 B1 Ba2 160.6(3) . 4_545 ?
O8 B1 Ba2 61.3(2) . 4_545 ?
O8 B2 O9 119.4(4) . . ?
O8 B2 O4 123.7(4) . . ?
O9 B2 O4 116.9(4) . . ?
O8 B2 Ba2 69.3(2) . 6_576 ?
O9 B2 Ba2 54.4(2) . 6_576 ?
O4 B2 Ba2 155.2(4) . 6_576 ?
O1 B3 O10 109.5(4) . 8_465 ?
O1 B3 O11 111.7(4) . . ?
O10 B3 O11 111.7(4) 8_465 . ?
O1 B3 O9 108.3(4) . 2 ?
O10 B3 O9 109.8(4) 8_465 2 ?
O11 B3 O9 105.7(3) . 2 ?
O1 B3 Ba2 132.9(3) . 5_575 ?
O10 B3 Ba2 57.3(2) 8_465 5_575 ?
O11 B3 Ba2 115.0(3) . 5_575 ?
O9 B3 Ba2 53.42(19) 2 5_575 ?
O1 B3 Ba2 55.4(2) . . ?
O10 B3 Ba2 55.8(2) 8_465 . ?
O11 B3 Ba2 141.7(3) . . ?
O9 B3 Ba2 112.6(3) 2 . ?
Ba2 B3 Ba2 89.34(12) 5_575 . ?
O5 B4 O11 121.9(5) . 3_545 ?
O5 B4 O7 120.1(4) . 2 ?
O11 B4 O7 117.7(4) 3_545 2 ?
O5 B4 Ba2 170.4(3) . 1_545 ?
O11 B4 Ba2 56.8(2) 3_545 1_545 ?
O7 B4 Ba2 61.1(2) 2 1_545 ?
O5 B4 Ba1 61.2(2) . . ?
O11 B4 Ba1 112.9(3) 3_545 . ?
O7 B4 Ba1 91.0(3) 2 . ?
Ba2 B4 Ba1 109.86(14) 1_545 . ?
O6 B5 O2 124.8(4) . 2_545 ?
O6 B5 O3 112.9(4) . 4_545 ?
O2 B5 O3 122.2(4) 2_545 4_545 ?
O6 B5 Ba1 68.2(2) . . ?
O2 B5 Ba1 132.8(3) 2_545 . ?
O3 B5 Ba1 65.5(2) 4_545 . ?
O6 B5 Ba3 79.4(3) . 3_545 ?
O2 B5 Ba3 134.7(3) 2_545 3_545 ?
O3 B5 Ba3 55.3(2) 4_545 3_545 ?
Ba1 B5 Ba3 90.00(12) . 3_545 ?
O12 B6 F1 108.4(4) . 3_445 ?
O12 B6 O4 110.9(4) . 2 ?
F1 B6 O4 109.8(4) 3_445 2 ?
O12 B6 O3 111.8(4) . 2 ?
F1 B6 O3 107.2(4) 3_445 2 ?
O4 B6 O3 108.6(4) 2 2 ?
O12 B6 Ba1 58.3(2) . . ?
F1 B6 Ba1 127.5(3) 3_445 . ?
O4 B6 Ba1 52.7(2) 2 . ?
O3 B6 Ba1 125.1(3) 2 . ?
O1 B7 O12 109.4(4) . 4_455 ?
O1 B7 O5 112.8(4) . 3_455 ?
O12 B7 O5 107.7(4) 4_455 3_455 ?
O1 B7 O2 109.0(4) . . ?
O12 B7 O2 113.8(4) 4_455 . ?
O5 B7 O2 104.2(4) 3_455 . ?
O1 B7 Ba3 55.3(2) . . ?
O12 B7 Ba3 54.1(2) 4_455 . ?
O5 B7 Ba3 128.5(3) 3_455 . ?
O2 B7 Ba3 127.3(3) . . ?
B7 O1 B3 124.2(4) . . ?
B7 O1 Ba3 99.5(2) . . ?
B3 O1 Ba3 108.5(3) . . ?
B7 O1 Ba2 106.2(3) . . ?
B3 O1 Ba2 99.7(2) . . ?
Ba3 O1 Ba2 120.46(11) . . ?
B5 O2 B7 119.7(4) 2_565 . ?
B5 O2 Ba2 126.7(3) 2_565 . ?
B7 O2 Ba2 96.4(3) . . ?
B5 O2 Ba2 110.9(3) 2_565 7_475 ?
B7 O2 Ba2 104.9(3) . 7_475 ?
Ba2 O2 Ba2 93.74(9) . 7_475 ?
B5 O3 B6 124.0(4) 4 2 ?
B5 O3 Ba3 101.4(3) 4 . ?
B6 O3 Ba3 108.8(3) 2 . ?
B5 O3 Ba1 89.0(3) 4 3 ?
B6 O3 Ba1 122.5(3) 2 3 ?
Ba3 O3 Ba1 108.17(10) . 3 ?
B2 O4 B6 130.4(4) . 2 ?
B2 O4 Ba1 113.9(3) . . ?
B6 O4 Ba1 101.8(3) 2 . ?
B2 O4 Ba3 99.1(3) . . ?
B6 O4 Ba3 96.2(2) 2 . ?
Ba1 O4 Ba3 114.16(11) . . ?
B4 O5 B7 121.3(4) . 3_545 ?
B4 O5 Ba1 95.4(3) . . ?
B7 O5 Ba1 98.4(3) 3_545 . ?
B4 O5 Ba2 99.6(3) . 5_575 ?
B7 O5 Ba2 102.0(3) 3_545 5_575 ?
Ba1 O5 Ba2 143.19(11) . 5_575 ?
B5 O6 B1 124.5(4) . . ?
B5 O6 Ba1 86.8(3) . . ?
B1 O6 Ba1 107.7(3) . . ?
B4 O7 B1 127.6(4) 2 . ?
B4 O7 Ba2 94.6(3) 2 2_545 ?
B1 O7 Ba2 136.2(3) . 2_545 ?
B2 O8 B1 137.8(4) . . ?
B2 O8 Ba2 106.7(3) . 4_545 ?
B1 O8 Ba2 92.4(3) . 4_545 ?
B2 O8 Ba2 86.7(3) . 6_576 ?
B1 O8 Ba2 117.9(3) . 6_576 ?
Ba2 O8 Ba2 117.16(10) 4_545 6_576 ?
B2 O9 B3 117.4(4) . 2 ?
B2 O9 Ba2 101.7(3) . 6_576 ?
B3 O9 Ba2 100.5(2) 2 6_576 ?
B2 O9 Ba3 100.2(3) . . ?
B3 O9 Ba3 91.8(2) 2 . ?
Ba2 O9 Ba3 146.19(12) 6_576 . ?
B1 O10 B3 120.7(4) . 8_566 ?
B1 O10 Ba2 127.5(3) . 8_566 ?
B3 O10 Ba2 98.6(2) 8_566 8_566 ?
B1 O10 Ba2 96.3(3) . 4_545 ?
B3 O10 Ba2 97.0(2) 8_566 4_545 ?
Ba2 O10 Ba2 113.09(11) 8_566 4_545 ?
B4 O11 B3 117.9(4) 3_455 . ?
B4 O11 Ba2 99.2(3) 3_455 3_445 ?
B3 O11 Ba2 138.9(3) . 3_445 ?
B6 O12 B7 127.0(4) . 4_445 ?
B6 O12 Ba3 113.8(3) . 3_445 ?
B7 O12 Ba3 100.6(3) 4_445 3_445 ?
B6 O12 Ba1 96.5(3) . . ?
B7 O12 Ba1 105.4(3) 4_445 . ?
Ba3 O12 Ba1 113.50(10) 3_445 . ?
B6 F1 Ba2 138.4(3) 3 . ?
B6 F1 Ba3 92.5(2) 3 . ?
Ba2 F1 Ba3 103.83(8) . . ?

_refine_diff_density_max         1.093
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.203



