# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
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data_456_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2095000'
loop_
_audit_author_name
_audit_author_address
BaCa
;The 
China
;
_audit_update_record             
;
2021-07-07 deposited with the CCDC.	2021-09-22 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'B4 Ba4 Ca F2 O10'
_chemical_formula_moiety         ?
_chemical_formula_weight         830.68
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_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+1/2, -z'

_cell_length_a                   8.3888(5)
_cell_length_b                   8.8692(6)
_cell_length_c                   8.5608(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.684(2)
_cell_angle_gamma                90
_cell_volume                     610.13(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    3899
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.51
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.522
_exptl_crystal_F_000             724
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    13.225
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.6667
_shelx_estimated_absorpt_T_max   0.7456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      299(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            5780
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_theta_min         2.484
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2787
_reflns_number_gt                2689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.864
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.989
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0292P)²+1.5664P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_reflns         2787
_refine_ls_number_parameters     190
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0635
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.704
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_abs_structure_details 
;
Flack x determined using 1192 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
Ca Ca 0.2262 0.3064 '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'

_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_
_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 0.18570(8) 0.57451(9) 0.33162(9) 0.01830(17) Uani 1 1 d . . . . .
Ba2 Ba 0.21597(9) 0.40541(9) 0.86663(8) 0.01649(16) Uani 1 1 d . . . . .
Ba3 Ba 0.25844(9) -0.05270(9) 0.99137(9) 0.01685(17) Uani 1 1 d . . . . .
Ba4 Ba 0.25186(8) 1.05247(8) 0.48841(8) 0.01400(16) Uani 1 1 d . . . . .
Ca1 Ca 0.5108(3) 0.7516(3) 0.7499(3) 0.0137(4) Uani 1 1 d . . . . .
B1 B 0.4812(18) 0.3585(18) 0.6355(19) 0.018(3) Uani 1 1 d . . . . .
B2 B 0.1111(15) 0.7210(17) 0.6679(17) 0.016(3) Uani 1 1 d . . . . .
B3 B 0.4775(17) 0.6404(18) 0.1409(16) 0.013(3) Uani 1 1 d . . . . .
B4 B -0.0470(16) 0.6996(16) 0.8784(16) 0.016(3) Uani 1 1 d . . . . .
O1 O 0.5752(16) 0.8462(15) 0.5261(14) 0.051(3) Uani 1 1 d . . . . .
O2 O 0.0635(11) 0.6161(13) 0.9894(12) 0.036(3) Uani 1 1 d . . . . .
O3 O 0.7893(10) 0.7187(11) 0.8701(11) 0.022(2) Uani 1 1 d . . . . .
O4 O 0.0782(10) 0.5803(10) 0.6064(10) 0.0208(18) Uani 1 1 d . . . . .
O5 O 0.4530(13) 0.4963(14) 0.1601(18) 0.048(4) Uani 1 1 d . . . . .
O6 O 0.2348(11) 0.8102(11) 0.6508(13) 0.030(2) Uani 1 1 d . . . . .
O7 O 0.4921(13) 0.7156(15) 0.0102(14) 0.040(3) Uani 1 1 d . . . . .
O8 O 0.0061(14) 0.7819(11) 0.7544(14) 0.036(3) Uani 1 1 d . . . . .
O9 O 0.4790(14) 0.7166(13) 0.2893(14) 0.040(3) Uani 1 1 d . . . . .
O10 O 0.4964(15) 0.4919(15) 0.712(2) 0.072(5) Uani 1 1 d . . . . .
F1 F 0.1471(9) 0.1344(9) 0.7391(9) 0.0206(16) Uani 1 1 d . . . . .
F2 F 0.1377(10) 0.8621(10) 0.2429(10) 0.0295(19) Uani 1 1 d . . . . .


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 F2 2.659(9) . ?
Ba1 F1 2.733(7) 2_556 ?
Ba1 O4 2.751(8) . ?
Ba1 O2 2.837(10) 1_554 ?
Ba1 O1 2.864(13) 2_646 ?
Ba1 O9 2.879(10) . ?
Ba1 O8 3.031(10) 2_546 ?
Ba1 O5 3.091(12) . ?
Ba1 B3 3.361(14) . ?
Ba1 B2 3.377(15) . ?
Ba1 Ca1 4.024(3) 2_646 ?
Ba1 Ba3 4.1091(10) 2_556 ?
Ba2 F1 2.635(8) . ?
Ba2 O2 2.647(9) . ?
Ba2 O4 2.688(9) . ?
Ba2 O3 2.808(9) 2_647 ?
Ba2 O5 2.837(14) 1_556 ?
Ba2 F2 2.869(8) 2_546 ?
Ba2 O7 2.908(12) 2_646 ?
Ba2 O10 3.110(16) . ?
Ba2 B2 3.262(14) . ?
Ba2 B1 3.401(15) . ?
Ba2 B3 3.422(15) 1_556 ?
Ba2 B4 3.437(14) . ?
Ba3 F1 2.670(8) . ?
Ba3 F2 2.736(8) 1_546 ?
Ba3 O3 2.763(9) 2_647 ?
Ba3 O10 2.801(15) 2_647 ?
Ba3 O7 2.812(12) 1_546 ?
Ba3 O8 2.878(12) 1_545 ?
Ba3 O5 3.088(12) 2_646 ?
Ba3 O6 3.113(11) 1_545 ?
Ba3 O2 3.134(11) 2_547 ?
Ba3 O7 3.172(12) 2_646 ?
Ba3 B4 3.245(14) 2_547 ?
Ba3 B3 3.250(15) 2_646 ?
Ba4 O6 2.585(9) . ?
Ba4 F1 2.644(7) 1_565 ?
Ba4 F2 2.651(8) . ?
Ba4 O4 2.664(8) 2_556 ?
Ba4 O9 2.893(12) 2_656 ?
Ba4 O1 3.002(13) 2_656 ?
Ba4 O10 3.124(17) 2_656 ?
Ba4 O1 3.210(13) . ?
Ba4 B1 3.235(15) 2_656 ?
Ba4 O8 3.250(11) 2_556 ?
Ba4 B2 3.310(13) 2_556 ?
Ba4 B1 3.356(16) 1_565 ?
Ca1 O6 2.285(9) . ?
Ca1 O3 2.285(8) . ?
Ca1 O5 2.294(12) 2_656 ?
Ca1 O1 2.294(11) . ?
Ca1 O7 2.301(11) 1_556 ?
Ca1 O10 2.325(13) . ?
Ca1 B2 3.234(13) . ?
B1 O1 1.332(19) 2_646 ?
B1 O10 1.34(2) . ?
B1 O9 1.409(19) 2_646 ?
B2 O6 1.346(16) . ?
B2 O4 1.352(18) . ?
B2 O8 1.410(17) . ?
B3 O5 1.312(17) . ?
B3 O7 1.338(17) . ?
B3 O9 1.436(18) . ?
B4 O2 1.343(16) . ?
B4 O3 1.364(15) 1_455 ?
B4 O8 1.460(16) . ?

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
F2 Ba1 F1 71.9(2) . 2_556 ?
F2 Ba1 O4 99.6(3) . . ?
F1 Ba1 O4 67.7(2) 2_556 . ?
F2 Ba1 O2 66.4(3) . 1_554 ?
F1 Ba1 O2 72.7(2) 2_556 1_554 ?
O4 Ba1 O2 140.4(2) . 1_554 ?
F2 Ba1 O1 146.1(3) . 2_646 ?
F1 Ba1 O1 141.0(3) 2_556 2_646 ?
O4 Ba1 O1 90.6(3) . 2_646 ?
O2 Ba1 O1 122.2(3) 1_554 2_646 ?
F2 Ba1 O9 67.0(3) . . ?
F1 Ba1 O9 138.0(3) 2_556 . ?
O4 Ba1 O9 127.0(3) . . ?
O2 Ba1 O9 83.2(3) 1_554 . ?
O1 Ba1 O9 81.0(4) 2_646 . ?
F2 Ba1 O8 136.5(3) . 2_546 ?
F1 Ba1 O8 71.1(3) 2_556 2_546 ?
O4 Ba1 O8 86.7(3) . 2_546 ?
O2 Ba1 O8 81.5(3) 1_554 2_546 ?
O1 Ba1 O8 75.9(3) 2_646 2_546 ?
O9 Ba1 O8 139.3(3) . 2_546 ?
F2 Ba1 O5 98.7(3) . . ?
F1 Ba1 O5 140.6(3) 2_556 . ?
O4 Ba1 O5 150.6(3) . . ?
O2 Ba1 O5 68.6(3) 1_554 . ?
O1 Ba1 O5 61.9(3) 2_646 . ?
O9 Ba1 O5 43.6(3) . . ?
O8 Ba1 O5 95.7(3) 2_546 . ?
F2 Ba1 B3 76.5(3) . . ?
F1 Ba1 B3 134.3(3) 2_556 . ?
O4 Ba1 B3 151.1(3) . . ?
O2 Ba1 B3 64.7(3) 1_554 . ?
O1 Ba1 B3 79.1(3) 2_646 . ?
O9 Ba1 B3 25.1(3) . . ?
O8 Ba1 B3 116.2(3) 2_546 . ?
O5 Ba1 B3 23.0(3) . . ?
F2 Ba1 B2 79.9(3) . . ?
F1 Ba1 B2 71.7(3) 2_556 . ?
O4 Ba1 B2 22.7(3) . . ?
O2 Ba1 B2 136.9(3) 1_554 . ?
O1 Ba1 B2 100.8(3) 2_646 . ?
O9 Ba1 B2 108.3(3) . . ?
O8 Ba1 B2 108.7(3) 2_546 . ?
O5 Ba1 B2 146.0(3) . . ?
B3 Ba1 B2 133.3(3) . . ?
F2 Ba1 Ca1 133.22(18) . 2_646 ?
F1 Ba1 Ca1 139.17(17) 2_556 2_646 ?
O4 Ba1 Ca1 122.73(19) . 2_646 ?
O2 Ba1 Ca1 88.43(19) 1_554 2_646 ?
O1 Ba1 Ca1 33.9(2) 2_646 2_646 ?
O9 Ba1 Ca1 71.5(2) . 2_646 ?
O8 Ba1 Ca1 70.53(19) 2_546 2_646 ?
O5 Ba1 Ca1 34.6(2) . 2_646 ?
B3 Ba1 Ca1 56.9(3) . 2_646 ?
B2 Ba1 Ca1 134.7(2) . 2_646 ?
F2 Ba1 Ba3 92.15(17) . 2_556 ?
F1 Ba1 Ba3 39.93(16) 2_556 2_556 ?
O4 Ba1 Ba3 97.13(17) . 2_556 ?
O2 Ba1 Ba3 49.6(2) 1_554 2_556 ?
O1 Ba1 Ba3 118.8(3) 2_646 2_556 ?
O9 Ba1 Ba3 132.7(2) . 2_556 ?
O8 Ba1 Ba3 44.4(2) 2_546 2_556 ?
O5 Ba1 Ba3 105.1(3) . 2_556 ?
B3 Ba1 Ba3 111.5(2) . 2_556 ?
B2 Ba1 Ba3 109.0(2) . 2_556 ?
Ca1 Ba1 Ba3 100.63(4) 2_646 2_556 ?
F1 Ba2 O2 137.3(3) . . ?
F1 Ba2 O4 101.1(3) . . ?
O2 Ba2 O4 77.3(3) . . ?
F1 Ba2 O3 75.1(2) . 2_647 ?
O2 Ba2 O3 88.7(3) . 2_647 ?
O4 Ba2 O3 154.6(2) . 2_647 ?
F1 Ba2 O5 129.9(3) . 1_556 ?
O2 Ba2 O5 75.1(3) . 1_556 ?
O4 Ba2 O5 126.5(3) . 1_556 ?
O3 Ba2 O5 68.0(3) 2_647 1_556 ?
F1 Ba2 F2 70.1(2) . 2_546 ?
O2 Ba2 F2 69.6(3) . 2_546 ?
O4 Ba2 F2 69.4(2) . 2_546 ?
O3 Ba2 F2 86.0(2) 2_647 2_546 ?
O5 Ba2 F2 136.3(3) 1_556 2_546 ?
F1 Ba2 O7 71.6(3) . 2_646 ?
O2 Ba2 O7 135.8(3) . 2_646 ?
O4 Ba2 O7 138.7(3) . 2_646 ?
O3 Ba2 O7 64.7(3) 2_647 2_646 ?
O5 Ba2 O7 62.6(3) 1_556 2_646 ?
F2 Ba2 O7 136.5(3) 2_546 2_646 ?
F1 Ba2 O10 98.7(3) . . ?
O2 Ba2 O10 120.4(4) . . ?
O4 Ba2 O10 72.7(3) . . ?
O3 Ba2 O10 132.5(3) 2_647 . ?
O5 Ba2 O10 83.3(4) 1_556 . ?
F2 Ba2 O10 137.0(3) 2_546 . ?
O7 Ba2 O10 68.7(3) 2_646 . ?
F1 Ba2 B2 124.9(3) . . ?
O2 Ba2 B2 60.8(3) . . ?
O4 Ba2 B2 23.8(3) . . ?
O3 Ba2 B2 149.4(3) 2_647 . ?
O5 Ba2 B2 103.5(3) 1_556 . ?
F2 Ba2 B2 81.1(3) 2_546 . ?
O7 Ba2 B2 139.3(3) 2_646 . ?
O10 Ba2 B2 71.9(4) . . ?
F1 Ba2 B1 75.5(3) . . ?
O2 Ba2 B1 142.1(4) . . ?
O4 Ba2 B1 77.6(3) . . ?
O3 Ba2 B1 124.0(3) 2_647 . ?
O5 Ba2 B1 98.1(4) 1_556 . ?
F2 Ba2 B1 125.5(3) 2_546 . ?
O7 Ba2 B1 61.1(3) 2_646 . ?
O10 Ba2 B1 23.2(4) . . ?
B2 Ba2 B1 85.7(4) . . ?
F1 Ba2 B3 149.4(3) . 1_556 ?
O2 Ba2 B3 65.5(3) . 1_556 ?
O4 Ba2 B3 104.8(3) . 1_556 ?
O3 Ba2 B3 87.9(3) 2_647 1_556 ?
O5 Ba2 B3 21.7(3) 1_556 1_556 ?
F2 Ba2 B3 134.8(3) 2_546 1_556 ?
O7 Ba2 B3 78.3(3) 2_646 1_556 ?
O10 Ba2 B3 74.2(3) . 1_556 ?
B2 Ba2 B3 81.9(3) . 1_556 ?
B1 Ba2 B3 94.4(3) . 1_556 ?
F1 Ba2 B4 129.7(3) . . ?
O2 Ba2 B4 20.7(3) . . ?
O4 Ba2 B4 57.3(3) . . ?
O3 Ba2 B4 105.4(3) 2_647 . ?
O5 Ba2 B4 92.9(3) 1_556 . ?
F2 Ba2 B4 59.9(3) 2_546 . ?
O7 Ba2 B4 155.4(3) 2_646 . ?
O10 Ba2 B4 113.3(3) . . ?
B2 Ba2 B4 44.3(3) . . ?
B1 Ba2 B4 130.0(4) . . ?
B3 Ba2 B4 78.9(3) 1_556 . ?
F1 Ba3 F2 133.3(2) . 1_546 ?
F1 Ba3 O3 75.3(3) . 2_647 ?
F2 Ba3 O3 76.7(3) 1_546 2_647 ?
F1 Ba3 O10 129.9(3) . 2_647 ?
F2 Ba3 O10 70.5(4) 1_546 2_647 ?
O3 Ba3 O10 69.3(4) 2_647 2_647 ?
F1 Ba3 O7 125.2(3) . 1_546 ?
F2 Ba3 O7 99.4(3) 1_546 1_546 ?
O3 Ba3 O7 142.8(3) 2_647 1_546 ?
O10 Ba3 O7 74.5(4) 2_647 1_546 ?
F1 Ba3 O8 74.4(2) . 1_545 ?
F2 Ba3 O8 92.9(2) 1_546 1_545 ?
O3 Ba3 O8 125.4(3) 2_647 1_545 ?
O10 Ba3 O8 155.7(3) 2_647 1_545 ?
O7 Ba3 O8 91.6(3) 1_546 1_545 ?
F1 Ba3 O5 73.0(3) . 2_646 ?
F2 Ba3 O5 151.8(3) 1_546 2_646 ?
O3 Ba3 O5 106.6(3) 2_647 2_646 ?
O10 Ba3 O5 84.3(4) 2_647 2_646 ?
O7 Ba3 O5 60.6(3) 1_546 2_646 ?
O8 Ba3 O5 106.4(3) 1_545 2_646 ?
F1 Ba3 O6 64.6(2) . 1_545 ?
F2 Ba3 O6 133.7(2) 1_546 1_545 ?
O3 Ba3 O6 139.9(3) 2_647 1_545 ?
O10 Ba3 O6 137.6(4) 2_647 1_545 ?
O7 Ba3 O6 67.9(3) 1_546 1_545 ?
O8 Ba3 O6 45.9(2) 1_545 1_545 ?
O5 Ba3 O6 60.5(3) 2_646 1_545 ?
F1 Ba3 O2 68.8(2) . 2_547 ?
F2 Ba3 O2 64.6(3) 1_546 2_547 ?
O3 Ba3 O2 47.8(2) 2_647 2_547 ?
O10 Ba3 O2 107.7(4) 2_647 2_547 ?
O7 Ba3 O2 160.6(3) 1_546 2_547 ?
O8 Ba3 O2 79.1(3) 1_545 2_547 ?
O5 Ba3 O2 138.3(3) 2_646 2_547 ?
O6 Ba3 O2 114.3(2) 1_545 2_547 ?
F1 Ba3 O7 66.9(3) . 2_646 ?
F2 Ba3 O7 127.2(3) 1_546 2_646 ?
O3 Ba3 O7 61.7(2) 2_647 2_646 ?
O10 Ba3 O7 65.5(4) 2_647 2_646 ?
O7 Ba3 O7 95.66(3) 1_546 2_646 ?
O8 Ba3 O7 137.1(3) 1_545 2_646 ?
O5 Ba3 O7 45.1(3) 2_646 2_646 ?
O6 Ba3 O7 98.8(3) 1_545 2_646 ?
O2 Ba3 O7 102.8(3) 2_547 2_646 ?
F1 Ba3 B4 75.5(3) . 2_547 ?
F2 Ba3 B4 63.7(3) 1_546 2_547 ?
O3 Ba3 B4 24.6(3) 2_647 2_547 ?
O10 Ba3 B4 85.5(4) 2_647 2_547 ?
O7 Ba3 B4 157.6(3) 1_546 2_547 ?
O8 Ba3 B4 103.3(3) 1_545 2_547 ?
O5 Ba3 B4 128.2(3) 2_646 2_547 ?
O6 Ba3 B4 134.2(3) 1_545 2_547 ?
O2 Ba3 B4 24.2(3) 2_547 2_547 ?
O7 Ba3 B4 84.9(3) 2_646 2_547 ?
F1 Ba3 B3 60.4(3) . 2_646 ?
F2 Ba3 B3 149.7(3) 1_546 2_646 ?
O3 Ba3 B3 83.6(3) 2_647 2_646 ?
O10 Ba3 B3 81.1(4) 2_647 2_646 ?
O7 Ba3 B3 82.6(3) 1_546 2_646 ?
O8 Ba3 B3 117.4(3) 1_545 2_646 ?
O5 Ba3 B3 23.7(3) 2_646 2_646 ?
O6 Ba3 B3 75.3(3) 1_545 2_646 ?
O2 Ba3 B3 116.8(3) 2_547 2_646 ?
O7 Ba3 B3 24.0(3) 2_646 2_646 ?
B4 Ba3 B3 104.5(4) 2_547 2_646 ?
O6 Ba4 F1 73.1(3) . 1_565 ?
O6 Ba4 F2 80.4(3) . . ?
F1 Ba4 F2 133.6(2) 1_565 . ?
O6 Ba4 O4 91.6(3) . 2_556 ?
F1 Ba4 O4 70.3(2) 1_565 2_556 ?
F2 Ba4 O4 73.2(3) . 2_556 ?
O6 Ba4 O9 102.6(3) . 2_656 ?
F1 Ba4 O9 72.9(3) 1_565 2_656 ?
F2 Ba4 O9 151.4(3) . 2_656 ?
O4 Ba4 O9 134.4(3) 2_556 2_656 ?
O6 Ba4 O1 147.7(3) . 2_656 ?
F1 Ba4 O1 94.2(3) 1_565 2_656 ?
F2 Ba4 O1 126.1(3) . 2_656 ?
O4 Ba4 O1 112.3(3) 2_556 2_656 ?
O9 Ba4 O1 45.2(3) 2_656 2_656 ?
O6 Ba4 O10 107.6(3) . 2_656 ?
F1 Ba4 O10 158.0(3) 1_565 2_656 ?
F2 Ba4 O10 66.6(3) . 2_656 ?
O4 Ba4 O10 131.0(3) 2_556 2_656 ?
O9 Ba4 O10 85.7(3) 2_656 2_656 ?
O1 Ba4 O10 73.5(3) 2_656 2_656 ?
O6 Ba4 O1 69.4(3) . . ?
F1 Ba4 O1 122.9(2) 1_565 . ?
F2 Ba4 O1 79.6(3) . . ?
O4 Ba4 O1 149.1(3) 2_556 . ?
O9 Ba4 O1 75.1(3) 2_656 . ?
O1 Ba4 O1 95.41(11) 2_656 . ?
O10 Ba4 O1 43.3(3) 2_656 . ?
O6 Ba4 B1 83.4(4) . 2_656 ?
F1 Ba4 B1 146.6(3) 1_565 2_656 ?
F2 Ba4 B1 61.8(3) . 2_656 ?
O4 Ba4 B1 134.9(3) 2_556 2_656 ?
O9 Ba4 B1 90.0(3) 2_656 2_656 ?
O1 Ba4 B1 93.4(4) 2_656 2_656 ?
O10 Ba4 B1 24.2(4) 2_656 2_656 ?
O1 Ba4 B1 23.8(3) . 2_656 ?
O6 Ba4 O8 137.3(3) . 2_556 ?
F1 Ba4 O8 91.8(2) 1_565 2_556 ?
F2 Ba4 O8 82.5(2) . 2_556 ?
O4 Ba4 O8 45.9(3) 2_556 2_556 ?
O9 Ba4 O8 110.9(3) 2_656 2_556 ?
O1 Ba4 O8 70.8(3) 2_656 2_556 ?
O10 Ba4 O8 100.8(3) 2_656 2_556 ?
O1 Ba4 O8 144.0(3) . 2_556 ?
B1 Ba4 O8 121.3(3) 2_656 2_556 ?
O6 Ba4 B2 114.0(3) . 2_556 ?
F1 Ba4 B2 73.9(3) 1_565 2_556 ?
F2 Ba4 B2 83.5(3) . 2_556 ?
O4 Ba4 B2 23.1(3) 2_556 2_556 ?
O9 Ba4 B2 119.5(3) 2_656 2_556 ?
O1 Ba4 B2 89.5(3) 2_656 2_556 ?
O10 Ba4 B2 123.0(3) 2_656 2_556 ?
O1 Ba4 B2 161.9(3) . 2_556 ?
B1 Ba4 B2 138.6(4) 2_656 2_556 ?
O8 Ba4 B2 24.8(3) 2_556 2_556 ?
O6 Ba4 B1 125.8(3) . 1_565 ?
F1 Ba4 B1 76.2(3) 1_565 1_565 ?
F2 Ba4 B1 148.2(3) . 1_565 ?
O4 Ba4 B1 118.2(3) 2_556 1_565 ?
O9 Ba4 B1 24.7(3) 2_656 1_565 ?
O1 Ba4 B1 23.3(3) 2_656 1_565 ?
O10 Ba4 B1 86.6(4) 2_656 1_565 ?
O1 Ba4 B1 92.7(3) . 1_565 ?
B1 Ba4 B1 100.19(19) 2_656 1_565 ?
O8 Ba4 B1 86.5(3) 2_556 1_565 ?
B2 Ba4 B1 98.5(4) 2_556 1_565 ?
O6 Ca1 O3 172.8(4) . . ?
O6 Ca1 O5 86.1(4) . 2_656 ?
O3 Ca1 O5 87.1(4) . 2_656 ?
O6 Ca1 O1 93.6(4) . . ?
O3 Ca1 O1 88.1(4) . . ?
O5 Ca1 O1 83.9(5) 2_656 . ?
O6 Ca1 O7 92.7(4) . 1_556 ?
O3 Ca1 O7 83.8(4) . 1_556 ?
O5 Ca1 O7 81.1(5) 2_656 1_556 ?
O1 Ca1 O7 163.3(5) . 1_556 ?
O6 Ca1 O10 99.6(4) . . ?
O3 Ca1 O10 86.7(4) . . ?
O5 Ca1 O10 168.9(6) 2_656 . ?
O1 Ca1 O10 105.1(6) . . ?
O7 Ca1 O10 89.0(6) 1_556 . ?
O6 Ca1 B2 20.2(3) . . ?
O3 Ca1 B2 161.7(4) . . ?
O5 Ca1 B2 100.5(4) 2_656 . ?
O1 Ca1 B2 109.1(4) . . ?
O7 Ca1 B2 81.0(4) 1_556 . ?
O10 Ca1 B2 83.0(4) . . ?
O6 Ca1 Ba3 133.9(3) . 2_657 ?
O3 Ca1 Ba3 48.7(2) . 2_657 ?
O5 Ca1 Ba3 119.8(4) 2_656 2_657 ?
O1 Ca1 Ba3 124.3(3) . 2_657 ?
O7 Ca1 Ba3 59.0(3) 1_556 2_657 ?
O10 Ca1 Ba3 49.7(4) . 2_657 ?
B2 Ca1 Ba3 113.8(3) . 2_657 ?
O6 Ca1 Ba2 123.5(3) . 2_657 ?
O3 Ca1 Ba2 49.6(2) . 2_657 ?
O5 Ca1 Ba2 50.3(4) 2_656 2_657 ?
O1 Ca1 Ba2 111.9(3) . 2_657 ?
O7 Ca1 Ba2 52.1(3) 1_556 2_657 ?
O10 Ca1 Ba2 119.1(4) . 2_657 ?
B2 Ca1 Ba2 124.4(3) . 2_657 ?
Ba3 Ca1 Ba2 69.46(5) 2_657 2_657 ?
O6 Ca1 Ba4 123.6(3) . 2_646 ?
O3 Ca1 Ba4 62.8(2) . 2_646 ?
O5 Ca1 Ba4 126.8(3) 2_656 2_646 ?
O1 Ca1 Ba4 54.5(3) . 2_646 ?
O7 Ca1 Ba4 131.9(3) 1_556 2_646 ?
O10 Ca1 Ba4 57.4(4) . 2_646 ?
B2 Ca1 Ba4 122.1(3) . 2_646 ?
Ba3 Ca1 Ba4 72.93(6) 2_657 2_646 ?
Ba2 Ca1 Ba4 111.97(7) 2_657 2_646 ?
O6 Ca1 Ba4 42.7(2) . . ?
O3 Ca1 Ba4 134.6(3) . . ?
O5 Ca1 Ba4 61.7(4) 2_656 . ?
O1 Ca1 Ba4 58.4(3) . . ?
O7 Ca1 Ba4 119.2(3) 1_556 . ?
O10 Ca1 Ba4 128.6(4) . . ?
B2 Ca1 Ba4 62.8(3) . . ?
Ba3 Ca1 Ba4 176.61(9) 2_657 . ?
Ba2 Ca1 Ba4 111.98(8) 2_657 . ?
Ba4 Ca1 Ba4 108.85(7) 2_646 . ?
O6 Ca1 Ba3 55.4(3) . 1_565 ?
O3 Ca1 Ba3 118.3(3) . 1_565 ?
O5 Ca1 Ba3 54.8(3) 2_656 1_565 ?
O1 Ca1 Ba3 126.3(3) . 1_565 ?
O7 Ca1 Ba3 47.9(3) 1_556 1_565 ?
O10 Ca1 Ba3 121.1(4) . 1_565 ?
B2 Ca1 Ba3 56.5(3) . 1_565 ?
Ba3 Ca1 Ba3 106.79(7) 2_657 1_565 ?
Ba2 Ca1 Ba3 69.24(5) 2_657 1_565 ?
Ba4 Ca1 Ba3 178.40(9) 2_646 1_565 ?
Ba4 Ca1 Ba3 71.35(5) . 1_565 ?
O1 B1 O10 122.3(15) 2_646 . ?
O1 B1 O9 111.6(13) 2_646 2_646 ?
O10 B1 O9 126.1(14) . 2_646 ?
O1 B1 Ba4 77.0(9) 2_646 2_646 ?
O10 B1 Ba4 73.3(10) . 2_646 ?
O9 B1 Ba4 121.9(9) 2_646 2_646 ?
O1 B1 Ba4 63.2(8) 2_646 1_545 ?
O10 B1 Ba4 149.5(11) . 1_545 ?
O9 B1 Ba4 59.0(8) 2_646 1_545 ?
Ba4 B1 Ba4 133.1(5) 2_646 1_545 ?
O1 B1 Ba2 121.2(9) 2_646 . ?
O10 B1 Ba2 66.1(9) . . ?
O9 B1 Ba2 87.3(8) 2_646 . ?
Ba4 B1 Ba2 139.1(5) 2_646 . ?
Ba4 B1 Ba2 85.2(3) 1_545 . ?
O1 B1 Ba3 159.1(11) 2_646 2_657 ?
O10 B1 Ba3 52.6(8) . 2_657 ?
O9 B1 Ba3 76.9(8) 2_646 2_657 ?
Ba4 B1 Ba3 82.3(3) 2_646 2_657 ?
Ba4 B1 Ba3 133.1(5) 1_545 2_657 ?
Ba2 B1 Ba3 77.1(3) . 2_657 ?
O6 B2 O4 125.3(12) . . ?
O6 B2 O8 116.7(12) . . ?
O4 B2 O8 118.0(11) . . ?
O6 B2 Ca1 35.9(5) . . ?
O4 B2 Ca1 104.2(8) . . ?
O8 B2 Ca1 128.2(9) . . ?
O6 B2 Ba2 117.4(8) . . ?
O4 B2 Ba2 53.5(6) . . ?
O8 B2 Ba2 99.8(8) . . ?
Ca1 B2 Ba2 81.5(3) . . ?
O6 B2 Ba4 150.4(9) . 2_546 ?
O4 B2 Ba4 50.6(6) . 2_546 ?
O8 B2 Ba4 75.2(7) . 2_546 ?
Ca1 B2 Ba4 154.4(5) . 2_546 ?
Ba2 B2 Ba4 84.4(3) . 2_546 ?
O6 B2 Ba3 68.0(7) . 1_565 ?
O4 B2 Ba3 149.3(9) . 1_565 ?
O8 B2 Ba3 58.4(7) . 1_565 ?
Ca1 B2 Ba3 70.0(3) . 1_565 ?
Ba2 B2 Ba3 95.9(3) . 1_565 ?
Ba4 B2 Ba3 133.0(4) 2_546 1_565 ?
O6 B2 Ba1 78.2(8) . . ?
O4 B2 Ba1 51.6(6) . . ?
O8 B2 Ba1 153.0(9) . . ?
Ca1 B2 Ba1 77.5(3) . . ?
Ba2 B2 Ba1 91.5(4) . . ?
Ba4 B2 Ba1 81.7(3) 2_546 . ?
Ba3 B2 Ba1 145.0(4) 1_565 . ?
O5 B3 O7 130.2(15) . . ?
O5 B3 O9 108.0(13) . . ?
O7 B3 O9 121.7(14) . . ?
O5 B3 Ba3 71.2(8) . 2_656 ?
O7 B3 Ba3 74.7(8) . 2_656 ?
O9 B3 Ba3 136.2(9) . 2_656 ?
O5 B3 Ba3 139.1(10) . 1_564 ?
O7 B3 Ba3 56.2(7) . 1_564 ?
O9 B3 Ba3 79.6(8) . 1_564 ?
Ba3 B3 Ba3 130.8(4) 2_656 1_564 ?
O5 B3 Ba1 66.9(8) . . ?
O7 B3 Ba1 138.4(9) . . ?
O9 B3 Ba1 58.3(6) . . ?
Ba3 B3 Ba1 137.9(5) 2_656 . ?
Ba3 B3 Ba1 86.0(3) 1_564 . ?
O5 B3 Ba4 75.4(9) . 2_646 ?
O7 B3 Ba4 133.9(9) . 2_646 ?
O9 B3 Ba4 56.7(7) . 2_646 ?
Ba3 B3 Ba4 82.3(3) 2_656 2_646 ?
Ba3 B3 Ba4 133.6(5) 1_564 2_646 ?
Ba1 B3 Ba4 83.8(3) . 2_646 ?
O5 B3 Ba2 53.2(8) . 1_554 ?
O7 B3 Ba2 85.7(9) . 1_554 ?
O9 B3 Ba2 137.3(9) . 1_554 ?
Ba3 B3 Ba2 78.9(3) 2_656 1_554 ?
Ba3 B3 Ba2 93.4(3) 1_564 1_554 ?
Ba1 B3 Ba2 79.3(3) . 1_554 ?
Ba4 B3 Ba2 128.4(5) 2_646 1_554 ?
O2 B4 O3 125.8(12) . 1_455 ?
O2 B4 O8 119.8(11) . . ?
O3 B4 O8 114.4(11) 1_455 . ?
O2 B4 Ba3 73.2(8) . 2_557 ?
O3 B4 Ba3 57.5(6) 1_455 2_557 ?
O8 B4 Ba3 154.9(9) . 2_557 ?
O2 B4 Ba3 80.8(8) . 1_565 ?
O3 B4 Ba3 128.1(8) 1_455 1_565 ?
O8 B4 Ba3 60.5(7) . 1_565 ?
Ba3 B4 Ba3 144.4(4) 2_557 1_565 ?
O2 B4 Ba4 120.5(9) . 2_546 ?
O3 B4 Ba4 76.3(7) 1_455 2_546 ?
O8 B4 Ba4 72.4(7) . 2_546 ?
Ba3 B4 Ba4 82.6(3) 2_557 2_546 ?
Ba3 B4 Ba4 132.4(4) 1_565 2_546 ?
O2 B4 Ba2 44.3(6) . . ?
O3 B4 Ba2 137.5(9) 1_455 . ?
O8 B4 Ba2 91.5(7) . . ?
Ba3 B4 Ba2 84.6(3) 2_557 . ?
Ba3 B4 Ba2 93.6(3) 1_565 . ?
Ba4 B4 Ba2 80.7(3) 2_546 . ?
O2 B4 Ba2 99.8(8) . 2_557 ?
O3 B4 Ba2 51.5(6) 1_455 2_557 ?
O8 B4 Ba2 117.6(8) . 2_557 ?
Ba3 B4 Ba2 77.5(3) 2_557 2_557 ?
Ba3 B4 Ba2 83.6(3) 1_565 2_557 ?
Ba4 B4 Ba2 127.0(4) 2_546 2_557 ?
Ba2 B4 Ba2 143.6(4) . 2_557 ?
B1 O1 Ca1 143.1(10) 2_656 . ?
B1 O1 Ba1 112.4(9) 2_656 2_656 ?
Ca1 O1 Ba1 102.0(4) . 2_656 ?
B1 O1 Ba4 93.4(9) 2_656 2_646 ?
Ca1 O1 Ba4 87.1(4) . 2_646 ?
Ba1 O1 Ba4 110.1(4) 2_656 2_646 ?
B1 O1 Ba4 79.1(9) 2_656 . ?
Ca1 O1 Ba4 84.1(4) . . ?
Ba1 O1 Ba4 96.2(4) 2_656 . ?
Ba4 O1 Ba4 153.5(5) 2_646 . ?
B4 O2 Ba2 115.0(8) . . ?
B4 O2 Ba1 140.7(8) . 1_556 ?
Ba2 O2 Ba1 104.2(3) . 1_556 ?
B4 O2 Ba3 82.5(7) . 2_557 ?
Ba2 O2 Ba3 101.9(4) . 2_557 ?
Ba1 O2 Ba3 86.8(3) 1_556 2_557 ?
B4 O3 Ca1 157.3(8) 1_655 . ?
B4 O3 Ba3 97.9(8) 1_655 2_657 ?
Ca1 O3 Ba3 92.8(3) . 2_657 ?
B4 O3 Ba2 106.2(7) 1_655 2_657 ?
Ca1 O3 Ba2 92.1(3) . 2_657 ?
Ba3 O3 Ba2 97.6(3) 2_657 2_657 ?
B2 O4 Ba4 106.4(7) . 2_546 ?
B2 O4 Ba2 102.6(7) . . ?
Ba4 O4 Ba2 111.2(3) 2_546 . ?
B2 O4 Ba1 105.7(8) . . ?
Ba4 O4 Ba1 107.8(3) 2_546 . ?
Ba2 O4 Ba1 122.0(3) . . ?
B3 O5 Ca1 162.4(11) . 2_646 ?
B3 O5 Ba2 105.1(10) . 1_554 ?
Ca1 O5 Ba2 91.2(4) 2_646 1_554 ?
B3 O5 Ba3 85.1(9) . 2_656 ?
Ca1 O5 Ba3 87.9(4) 2_646 2_656 ?
Ba2 O5 Ba3 91.3(4) 1_554 2_656 ?
B3 O5 Ba1 90.1(9) . . ?
Ca1 O5 Ba1 95.6(4) 2_646 . ?
Ba2 O5 Ba1 93.7(3) 1_554 . ?
Ba3 O5 Ba1 173.8(5) 2_656 . ?
B2 O6 Ca1 123.8(8) . . ?
B2 O6 Ba4 135.3(8) . . ?
Ca1 O6 Ba4 100.5(3) . . ?
B2 O6 Ba3 88.3(8) . 1_565 ?
Ca1 O6 Ba3 87.5(3) . 1_565 ?
Ba4 O6 Ba3 100.4(3) . 1_565 ?
B3 O7 Ca1 158.0(11) . 1_554 ?
B3 O7 Ba3 100.5(8) . 1_564 ?
Ca1 O7 Ba3 94.8(4) 1_554 1_564 ?
B3 O7 Ba2 104.8(9) . 2_656 ?
Ca1 O7 Ba2 89.2(3) 1_554 2_656 ?
Ba3 O7 Ba2 95.7(4) 1_564 2_656 ?
B3 O7 Ba3 81.3(8) . 2_656 ?
Ca1 O7 Ba3 82.6(3) 1_554 2_656 ?
Ba3 O7 Ba3 176.3(5) 1_564 2_656 ?
Ba2 O7 Ba3 87.0(3) 2_656 2_656 ?
B2 O8 B4 123.9(10) . . ?
B2 O8 Ba3 97.0(8) . 1_565 ?
B4 O8 Ba3 93.3(8) . 1_565 ?
B2 O8 Ba1 124.6(8) . 2_556 ?
B4 O8 Ba1 110.7(7) . 2_556 ?
Ba3 O8 Ba1 88.1(3) 1_565 2_556 ?
B2 O8 Ba4 80.0(7) . 2_546 ?
B4 O8 Ba4 82.3(7) . 2_546 ?
Ba3 O8 Ba4 171.9(4) 1_565 2_546 ?
Ba1 O8 Ba4 99.9(3) 2_556 2_546 ?
B1 O9 B3 139.9(13) 2_656 . ?
B1 O9 Ba1 115.6(8) 2_656 . ?
B3 O9 Ba1 96.6(8) . . ?
B1 O9 Ba4 96.4(9) 2_656 2_646 ?
B3 O9 Ba4 98.8(8) . 2_646 ?
Ba1 O9 Ba4 103.3(3) . 2_646 ?
B1 O10 Ca1 159.6(14) . . ?
B1 O10 Ba3 105.1(10) . 2_657 ?
Ca1 O10 Ba3 91.0(4) . 2_657 ?
B1 O10 Ba2 90.7(10) . . ?
Ca1 O10 Ba2 101.5(5) . . ?
Ba3 O10 Ba2 91.5(5) 2_657 . ?
B1 O10 Ba4 82.5(10) . 2_646 ?
Ca1 O10 Ba4 83.7(5) . 2_646 ?
Ba3 O10 Ba4 94.9(3) 2_657 2_646 ?
Ba2 O10 Ba4 171.6(5) . 2_646 ?
Ba2 F1 Ba4 120.2(3) . 1_545 ?
Ba2 F1 Ba3 104.3(2) . . ?
Ba4 F1 Ba3 111.4(3) 1_545 . ?
Ba2 F1 Ba1 111.0(3) . 2_546 ?
Ba4 F1 Ba1 108.9(2) 1_545 2_546 ?
Ba3 F1 Ba1 99.0(2) . 2_546 ?
Ba4 F2 Ba1 113.2(3) . . ?
Ba4 F2 Ba3 108.5(3) . 1_564 ?
Ba1 F2 Ba3 115.4(3) . 1_564 ?
Ba4 F2 Ba2 106.2(3) . 2_556 ?
Ba1 F2 Ba2 106.2(3) . 2_556 ?
Ba3 F2 Ba2 106.7(3) 1_564 2_556 ?

