# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_28
_database_code_depnum_ccdc_archive 'CCDC 1037340'
_audit_update_record             
;
2015-01-18 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
_audit_creation_date             2014-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'B79 Ba6 Bi9 O138'
_chemical_formula_sum            'B79 Ba6 Bi9 O138'
_chemical_formula_weight         5766.85
_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'
O O 0.0106 0.0060 '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'
Bi Bi -4.1077 10.2566 '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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   7.8406(11)
_cell_length_b                   7.8406(11)
_cell_length_c                   46.557(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2478.6(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.442
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    3.863
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ' '
_exptl_crystal_F_000             2582
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            7268
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.593
_diffrn_reflns_theta_min         2.625
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.832
_reflns_number_gt                3487
_reflns_number_total             3905
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.060
_refine_diff_density_min         -5.419
_refine_diff_density_rms         0.493
_refine_ls_abs_structure_details 
;
 Flack x determined using 1510 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.53(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         3905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0849P)²+8.3513P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1326
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: B9(0.77777)
 Fixed Z: Bi1(0.166)
;
_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
Bi1 Bi 0.0000 0.0000 0.1660 0.0070(2) Uani 1 3 d S T P . .
Bi2 Bi 0.0000 0.0000 0.83060(2) 0.0070(2) Uani 1 3 d S T P . .
Bi3 Bi 0.0000 0.0000 0.49833(4) 0.00539(14) Uani 1 3 d S T P . .
Ba1 Ba 0.0000 0.0000 0.06918(10) 0.0118(3) Uani 1 3 d S T P . .
Ba2 Ba 0.0000 0.0000 0.92743(10) 0.0146(4) Uani 1 3 d S T P . .
O2 O 0.0003(15) -0.3493(17) 0.0893(4) 0.007(3) Uiso 1 1 d . . . . .
O3 O 0.3446(17) -0.0023(16) 0.9062(4) 0.008(3) Uiso 1 1 d . . . . .
O4 O -0.3441(16) 0.0062(15) 0.9064(4) 0.008(3) Uiso 1 1 d . . . . .
O5 O -0.3454(15) -0.3531(16) 0.0893(3) 0.006(2) Uiso 1 1 d . . . . .
O6 O -0.1329(19) -0.266(2) 0.5308(3) 0.013(3) Uiso 1 1 d . . . . .
O7 O -0.1333(17) 0.1303(17) 0.8662(2) 0.004(2) Uiso 1 1 d . . . . .
O8 O -0.524(2) -0.0473(17) 0.9983(3) 0.041(3) Uiso 1 1 d . . . . .
O9 O -0.3882(15) -0.1939(15) 0.8631(2) 0.005(2) Uiso 1 1 d . . . . .
O10 O -0.031(2) -0.519(2) 0.0468(4) 0.041(3) Uiso 1 1 d . . . . .
O11 O -0.259(3) -0.003(3) 0.9731(4) 0.065(4) Uiso 1 1 d . . . . .
O12 O -0.490(2) 0.027(2) 0.9500(4) 0.041(3) Uiso 1 1 d . . . . .
O13 O 0.004(2) -0.255(3) 0.0238(4) 0.056(4) Uiso 1 1 d . . . . .
O14 O -0.5278(14) -0.4726(14) 0.1351(2) 0.0011(18) Uiso 1 1 d . . . . .
O15 O 0.131(2) -0.135(2) 0.1290(3) 0.012(3) Uiso 1 1 d . . . . .
O16 O -0.2007(16) -0.4031(17) 0.1309(2) 0.007(2) Uiso 1 1 d . . . . .
B1 B -0.332(2) 0.008(2) 0.8753(4) 0.004(4) Uiso 1 1 d . . . . .
B2 B 0.340(2) 0.004(2) 0.8756(5) 0.002(4) Uiso 1 1 d . . . . .
B3 B -0.003(3) -0.336(3) 0.1214(7) 0.010(5) Uiso 1 1 d . . . . .
B4 B -0.333(2) -0.343(2) 0.1208(4) 0.005(4) Uiso 1 1 d . . . . .
B5 B -0.497(3) -0.001(3) 0.9200(5) 0.014(4) Uiso 1 1 d . . . . .
B6 B -0.005(3) -0.500(3) 0.0755(4) 0.011(4) Uiso 1 1 d . . . . .
B7 B -0.418(4) 0.005(4) 0.9722(6) 0.052(6) Uiso 1 1 d . . . . .
B8 B 0.014(4) -0.407(5) 0.0240(7) 0.058(6) Uiso 1 1 d . . . . .
O1 O 0.0000 0.0000 -0.0044(8) 0.042(5) Uiso 1 3 d S T P . .
B9 B -0.166(8) -0.006(8) -0.0019(12) 0.086(13) Uiso 0.7778 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
Bi1 O9 2.363(11) 4_554 ?
Bi1 O9 2.363(11) 6_444 ?
Bi1 O9 2.363(11) 5_454 ?
Bi1 O15 2.494(14) 2 ?
Bi1 O15 2.494(14) . ?
Bi1 O15 2.494(14) 3 ?
Bi2 O7 2.439(12) . ?
Bi2 O7 2.439(12) 3 ?
Bi2 O7 2.439(12) 2 ?
Bi2 O16 2.359(11) 8_445 ?
Bi2 O16 2.359(11) 7 ?
Bi2 O16 2.359(11) 9_545 ?
Bi3 O6 2.357(14) 3 ?
Bi3 O6 2.357(14) . ?
Bi3 O6 2.357(14) 2 ?
Bi3 O14 2.347(10) 4 ?
Bi3 O14 2.348(10) 6_445 ?
Bi3 O14 2.348(10) 5_455 ?
Ba1 O2 2.896(13) 3 ?
Ba1 O2 2.896(13) 2 ?
Ba1 O2 2.896(13) . ?
Ba1 O5 2.894(12) 2 ?
Ba1 O5 2.894(12) . ?
Ba1 O5 2.894(12) 3 ?
Ba1 O13 2.922(18) . ?
Ba1 O13 2.922(18) 3 ?
Ba1 O13 2.922(18) 2 ?
Ba2 O3 2.885(14) 3 ?
Ba2 O3 2.885(14) 2 ?
Ba2 O3 2.885(14) . ?
Ba2 O4 2.893(12) 2 ?
Ba2 O4 2.893(13) 3 ?
Ba2 O4 2.893(12) . ?
Ba2 O11 2.93(2) . ?
Ba2 O11 2.93(2) 2 ?
Ba2 O11 2.93(2) 3 ?
Ba2 O1 3.17(4) 1_556 ?
O2 B3 1.50(4) . ?
O2 B6 1.33(2) . ?
O3 B2 1.43(3) . ?
O3 B5 1.39(3) 1_655 ?
O4 B1 1.45(3) . ?
O4 B5 1.33(3) . ?
O5 B4 1.47(3) . ?
O5 B6 1.36(2) 2_445 ?
O6 B1 1.44(2) 7_544 ?
O6 B2 1.44(2) 7_444 ?
O7 B1 1.424(19) . ?
O7 B2 1.48(2) 2 ?
O8 B7 1.41(3) . ?
O8 B8 1.39(3) 3_556 ?
O9 Bi1 2.363(11) 7_445 ?
O9 B1 1.528(19) . ?
O9 B2 1.511(19) 3 ?
O10 B6 1.35(3) . ?
O10 B8 1.31(3) . ?
O11 B7 1.28(4) . ?
O11 B9 1.38(6) 1_556 ?
O12 B5 1.41(3) . ?
O12 B7 1.23(3) . ?
O13 B8 1.23(4) . ?
O13 B9 1.41(6) 2 ?
O14 Bi3 2.347(10) 7_444 ?
O14 B3 1.50(2) 2_445 ?
O14 B4 1.500(18) . ?
O15 B3 1.44(2) . ?
O15 B4 1.52(2) 2 ?
O16 Bi2 2.359(11) 4_444 ?
O16 B3 1.43(2) . ?
O16 B4 1.420(18) . ?
B1 O6 1.44(2) 4_455 ?
B2 O6 1.44(2) 4 ?
B2 O7 1.481(19) 3 ?
B2 O9 1.511(19) 2 ?
B3 O14 1.50(2) 3_545 ?
B4 O15 1.52(2) 3 ?
B5 O3 1.39(3) 1_455 ?
B6 O5 1.36(2) 3_545 ?
B8 O8 1.39(3) 2_554 ?
O1 Ba2 3.17(4) 1_554 ?
O1 B9 1.28(5) . ?
O1 B9 1.28(5) 2 ?
O1 B9 1.28(5) 3 ?
B9 O11 1.38(6) 1_554 ?
B9 O13 1.41(6) 3 ?

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
O9 Bi1 O9 87.7(4) 4_554 6_444 ?
O9 Bi1 O9 87.7(4) 4_554 5_454 ?
O9 Bi1 O9 87.7(4) 6_444 5_454 ?
O9 Bi1 O15 96.9(4) 4_554 2 ?
O9 Bi1 O15 96.9(4) 6_444 . ?
O9 Bi1 O15 97.4(4) 5_454 2 ?
O9 Bi1 O15 173.2(4) 6_444 2 ?
O9 Bi1 O15 173.2(4) 4_554 3 ?
O9 Bi1 O15 97.4(4) 4_554 . ?
O9 Bi1 O15 97.4(4) 6_444 3 ?
O9 Bi1 O15 96.9(4) 5_454 3 ?
O9 Bi1 O15 173.2(4) 5_454 . ?
O15 Bi1 O15 77.6(5) 3 . ?
O15 Bi1 O15 77.6(5) 2 . ?
O15 Bi1 O15 77.6(5) 3 2 ?
O7 Bi2 O7 78.9(4) . 2 ?
O7 Bi2 O7 78.9(4) 3 2 ?
O7 Bi2 O7 78.9(4) . 3 ?
O16 Bi2 O7 99.8(4) 7 . ?
O16 Bi2 O7 99.8(4) 9_545 3 ?
O16 Bi2 O7 177.8(4) 7 2 ?
O16 Bi2 O7 99.8(4) 8_445 2 ?
O16 Bi2 O7 99.2(4) 9_545 2 ?
O16 Bi2 O7 177.8(4) 9_545 . ?
O16 Bi2 O7 99.2(4) 8_445 . ?
O16 Bi2 O7 99.2(4) 7 3 ?
O16 Bi2 O7 177.8(4) 8_445 3 ?
O16 Bi2 O16 82.1(4) 8_445 9_545 ?
O16 Bi2 O16 82.1(4) 7 9_545 ?
O16 Bi2 O16 82.1(4) 8_445 7 ?
O6 Bi3 O6 83.3(5) 3 . ?
O6 Bi3 O6 83.3(5) 2 . ?
O6 Bi3 O6 83.3(5) 2 3 ?
O14 Bi3 O6 176.6(5) 6_445 2 ?
O14 Bi3 O6 94.2(4) 4 2 ?
O14 Bi3 O6 94.2(4) 6_445 . ?
O14 Bi3 O6 94.1(4) 4 . ?
O14 Bi3 O6 94.1(4) 5_455 2 ?
O14 Bi3 O6 176.6(5) 5_455 . ?
O14 Bi3 O6 94.1(4) 6_445 3 ?
O14 Bi3 O6 94.2(4) 5_455 3 ?
O14 Bi3 O6 176.6(5) 4 3 ?
O14 Bi3 O14 88.4(4) 4 6_445 ?
O14 Bi3 O14 88.4(4) 4 5_455 ?
O14 Bi3 O14 88.3(4) 6_445 5_455 ?
O2 Ba1 O2 110.1(4) 2 3 ?
O2 Ba1 O2 110.1(4) 3 . ?
O2 Ba1 O2 110.1(4) 2 . ?
O2 Ba1 O13 124.6(4) . 2 ?
O2 Ba1 O13 65.2(5) 3 3 ?
O2 Ba1 O13 65.2(5) 2 2 ?
O2 Ba1 O13 124.6(4) 3 . ?
O2 Ba1 O13 123.6(4) . 3 ?
O2 Ba1 O13 65.2(5) . . ?
O2 Ba1 O13 123.6(4) 3 2 ?
O2 Ba1 O13 124.6(4) 2 3 ?
O2 Ba1 O13 123.6(4) 2 . ?
O5 Ba1 O2 55.5(3) 3 3 ?
O5 Ba1 O2 142.3(5) 3 . ?
O5 Ba1 O2 55.5(3) 2 2 ?
O5 Ba1 O2 142.3(5) . 2 ?
O5 Ba1 O2 142.3(5) 2 3 ?
O5 Ba1 O2 55.5(3) . . ?
O5 Ba1 O2 57.4(3) . 3 ?
O5 Ba1 O2 57.4(3) 2 . ?
O5 Ba1 O2 57.4(3) 3 2 ?
O5 Ba1 O5 110.1(3) . 2 ?
O5 Ba1 O5 110.1(3) . 3 ?
O5 Ba1 O5 110.1(3) 2 3 ?
O5 Ba1 O13 84.9(4) 3 2 ?
O5 Ba1 O13 152.6(5) 3 . ?
O5 Ba1 O13 152.5(5) . 2 ?
O5 Ba1 O13 84.8(4) . 3 ?
O5 Ba1 O13 152.6(5) 2 3 ?
O5 Ba1 O13 84.5(4) 3 3 ?
O5 Ba1 O13 84.5(4) . . ?
O5 Ba1 O13 84.9(4) 2 . ?
O5 Ba1 O13 84.5(4) 2 2 ?
O13 Ba1 O13 73.5(6) . 2 ?
O13 Ba1 O13 73.5(6) . 3 ?
O13 Ba1 O13 73.5(6) 3 2 ?
O3 Ba2 O3 108.9(4) . 3 ?
O3 Ba2 O3 108.9(4) . 2 ?
O3 Ba2 O3 108.9(4) 3 2 ?
O3 Ba2 O4 56.6(3) . 2 ?
O3 Ba2 O4 140.2(5) 3 3 ?
O3 Ba2 O4 140.2(5) . . ?
O3 Ba2 O4 55.6(3) 3 2 ?
O3 Ba2 O4 56.6(3) 2 3 ?
O3 Ba2 O4 140.2(5) 2 2 ?
O3 Ba2 O4 56.6(3) 3 . ?
O3 Ba2 O4 55.6(3) . 3 ?
O3 Ba2 O4 55.6(3) 2 . ?
O3 Ba2 O11 153.6(6) . . ?
O3 Ba2 O11 153.5(6) 3 3 ?
O3 Ba2 O11 86.1(5) 3 2 ?
O3 Ba2 O11 85.1(5) 3 . ?
O3 Ba2 O11 85.1(5) . 2 ?
O3 Ba2 O11 86.1(5) 2 . ?
O3 Ba2 O11 153.5(6) 2 2 ?
O3 Ba2 O11 86.1(5) . 3 ?
O3 Ba2 O11 85.1(5) 2 3 ?
O3 Ba2 O1 110.0(4) 3 1_556 ?
O3 Ba2 O1 110.0(4) 2 1_556 ?
O3 Ba2 O1 110.0(4) . 1_556 ?
O4 Ba2 O4 109.1(3) 3 . ?
O4 Ba2 O4 109.1(3) 2 . ?
O4 Ba2 O4 109.1(3) 2 3 ?
O4 Ba2 O11 66.2(5) 3 3 ?
O4 Ba2 O11 123.7(5) 3 2 ?
O4 Ba2 O11 125.7(4) 2 3 ?
O4 Ba2 O11 123.7(5) 2 . ?
O4 Ba2 O11 66.2(5) . . ?
O4 Ba2 O11 125.7(5) 3 . ?
O4 Ba2 O11 123.7(5) . 3 ?
O4 Ba2 O11 66.2(5) 2 2 ?
O4 Ba2 O11 125.7(4) . 2 ?
O4 Ba2 O1 109.8(3) . 1_556 ?
O4 Ba2 O1 109.8(3) 3 1_556 ?
O4 Ba2 O1 109.8(3) 2 1_556 ?
O11 Ba2 O11 73.3(6) . 2 ?
O11 Ba2 O11 73.3(6) . 3 ?
O11 Ba2 O11 73.3(6) 3 2 ?
O11 Ba2 O1 43.6(4) . 1_556 ?
O11 Ba2 O1 43.6(4) 3 1_556 ?
O11 Ba2 O1 43.6(4) 2 1_556 ?
B3 O2 Ba1 104.4(9) . . ?
B6 O2 Ba1 132.3(14) . . ?
B6 O2 B3 123.3(16) . . ?
B2 O3 Ba2 107.6(9) . . ?
B5 O3 Ba2 132.7(15) 1_655 . ?
B5 O3 B2 119.7(15) 1_655 . ?
B1 O4 Ba2 106.3(8) . . ?
B5 O4 Ba2 131.8(13) . . ?
B5 O4 B1 121.8(15) . . ?
B4 O5 Ba1 105.4(8) . . ?
B6 O5 Ba1 132.9(12) 2_445 . ?
B6 O5 B4 121.7(14) 2_445 . ?
B1 O6 Bi3 116.4(10) 7_544 . ?
B1 O6 B2 124.6(14) 7_544 7_444 ?
B2 O6 Bi3 117.7(10) 7_444 . ?
B1 O7 Bi2 118.4(10) . . ?
B1 O7 B2 124.5(13) . 2 ?
B2 O7 Bi2 117.1(9) 2 . ?
B8 O8 B7 119(2) 3_556 . ?
B1 O9 Bi1 115.2(8) . 7_445 ?
B2 O9 Bi1 114.6(9) 3 7_445 ?
B2 O9 B1 126.6(12) 3 . ?
B8 O10 B6 139(2) . . ?
B7 O11 Ba2 131.7(15) . . ?
B7 O11 B9 125(3) . 1_556 ?
B9 O11 Ba2 104(3) 1_556 . ?
B7 O12 B5 143(2) . . ?
B8 O13 Ba1 133.2(16) . . ?
B8 O13 B9 122(3) . 2 ?
B9 O13 Ba1 105(2) 2 . ?
B3 O14 Bi3 117.8(9) 2_445 7_444 ?
B3 O14 B4 118.0(13) 2_445 . ?
B4 O14 Bi3 119.8(8) . 7_444 ?
B3 O15 Bi1 113.8(12) . . ?
B3 O15 B4 133.2(15) . 2 ?
B4 O15 Bi1 112.8(10) 2 . ?
B3 O16 Bi2 116.4(11) . 4_444 ?
B4 O16 Bi2 115.6(9) . 4_444 ?
B4 O16 B3 127.7(14) . . ?
O4 B1 O9 112.1(12) . . ?
O6 B1 O4 108.1(13) 4_455 . ?
O6 B1 O9 108.4(12) 4_455 . ?
O7 B1 O4 110.6(13) . . ?
O7 B1 O6 113.9(13) . 4_455 ?
O7 B1 O9 103.8(11) . . ?
O3 B2 O6 110.0(14) . 4 ?
O3 B2 O7 110.2(13) . 3 ?
O3 B2 O9 111.6(13) . 2 ?
O6 B2 O7 111.8(14) 4 3 ?
O6 B2 O9 109.7(14) 4 2 ?
O7 B2 O9 103.4(12) 3 2 ?
O2 B3 O14 110.5(15) . 3_545 ?
O15 B3 O2 107.0(16) . . ?
O15 B3 O14 111.1(17) . 3_545 ?
O16 B3 O2 109.7(16) . . ?
O16 B3 O14 105.5(15) . 3_545 ?
O16 B3 O15 113.0(15) . . ?
O5 B4 O14 112.8(12) . . ?
O5 B4 O15 106.8(13) . 3 ?
O14 B4 O15 108.2(12) . 3 ?
O16 B4 O5 110.5(12) . . ?
O16 B4 O14 107.0(12) . . ?
O16 B4 O15 111.6(12) . 3 ?
O3 B5 O12 115.0(18) 1_455 . ?
O4 B5 O3 124.3(18) . 1_455 ?
O4 B5 O12 119.8(19) . . ?
O2 B6 O5 123.0(18) . 3_545 ?
O2 B6 O10 120.7(18) . . ?
O10 B6 O5 115.9(17) . 3_545 ?
O11 B7 O8 114(2) . . ?
O12 B7 O8 121(2) . . ?
O12 B7 O11 124(2) . . ?
O10 B8 O8 118(3) . 2_554 ?
O13 B8 O8 119(2) . 2_554 ?
O13 B8 O10 122(3) . . ?
B9 O1 Ba2 95(3) 3 1_554 ?
B9 O1 Ba2 95(3) 2 1_554 ?
B9 O1 Ba2 95(3) . 1_554 ?
B9 O1 B9 119.2(10) 3 2 ?
B9 O1 B9 119.2(10) . 2 ?
B9 O1 B9 119.2(10) 3 . ?
O11 B9 O13 115(4) 1_554 3 ?
O1 B9 O11 118(5) . 1_554 ?
O1 B9 O13 127(5) . 3 ?

_olex2_submission_special_instructions 'No special instructions were received'
