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

data_bapbbo
_database_code_depnum_ccdc_archive 'CCDC 1985638'
loop_
_audit_author_name
_audit_author_address
'Kwang-Hwa Lii'
;National Central University
Taiwan
;
_audit_update_record             
;
2020-03-22 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H5 B11 Ba3 O23 Pb'
_chemical_formula_weight         1111.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   6.6580(2)
_cell_length_b                   30.3359(8)
_cell_length_c                   8.7411(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.9520(10)
_cell_angle_gamma                90.00
_cell_volume                     1765.25(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    817
_cell_measurement_theta_min      2.6713
_cell_measurement_theta_max      34.6985

_exptl_crystal_description       lamellar
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.007
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1976
_exptl_absorpt_coefficient_mu    16.241
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_correction_T_min  0.248
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_process_details   none
_exptl_special_details           none
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110199
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0088
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         28.36
_reflns_number_total             4405
_reflns_number_gt                4326
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0343P)²+44.7345P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00181(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4405
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba -0.08280(6) 0.678476(13) 0.17529(4) 0.01212(11) Uani 1 1 d . . .
Ba2 Ba 0.31682(6) 0.680957(13) 0.83500(4) 0.01165(11) Uani 1 1 d . . .
Ba3 Ba 0.76540(6) 0.516959(15) 0.16451(5) 0.01935(12) Uani 1 1 d . . .
Pb1 Pb 0.62522(5) 0.602763(14) 0.50515(4) 0.03140(12) Uani 1 1 d . . .
B1 B 0.2360(10) 0.7204(2) 0.4408(8) 0.0078(12) Uani 1 1 d . . .
B2 B 0.4752(10) 0.6833(2) 0.2680(8) 0.0072(12) Uani 1 1 d . . .
B3 B 0.5991(10) 0.7180(2) 0.5241(8) 0.0067(11) Uani 1 1 d . . .
B4 B 0.4364(10) 0.7472(2) 0.0839(8) 0.0083(12) Uani 1 1 d . . .
B5 B 0.8267(10) 0.6899(2) 0.7398(8) 0.0088(12) Uani 1 1 d . . .
B6 B 0.7994(11) 0.6148(2) 0.8624(8) 0.0101(12) Uani 1 1 d . . .
B7 B 0.0740(13) 0.5853(3) 0.6954(9) 0.0186(15) Uani 1 1 d . . .
B8 B 0.1017(10) 0.5827(2) 0.9899(8) 0.0094(12) Uani 1 1 d . . .
B9 B 0.3804(11) 0.6063(2) 0.1697(8) 0.0101(13) Uani 1 1 d . . .
B10 B 0.2583(11) 0.5305(2) 0.1921(8) 0.0102(13) Uani 1 1 d . . .
B11 B 0.0571(19) 0.5617(6) 0.4260(14) 0.048(3) Uani 1 1 d . . .
O1 O 0.0434(7) 0.73603(16) 0.4454(5) 0.0125(9) Uani 1 1 d . . .
O2 O 0.2723(7) 0.69179(16) 0.3231(5) 0.0114(9) Uani 1 1 d . . .
O3 O 0.3831(6) 0.73077(15) 0.5479(5) 0.0090(8) Uani 1 1 d . . .
O4 O 0.5148(7) 0.70451(15) 0.1218(5) 0.0092(8) Uani 1 1 d . . .
O5 O 0.6272(7) 0.69354(17) 0.3849(5) 0.0129(9) Uani 1 1 d . . .
O6 O 0.5035(7) 0.63546(15) 0.2420(5) 0.0110(9) Uani 1 1 d . . .
O7 O 0.7217(7) 0.75687(14) 0.5414(5) 0.0084(8) Uani 1 1 d . . .
O8 O 0.6512(7) 0.68624(15) 0.6556(6) 0.0109(9) Uani 1 1 d . . .
O9 O 0.9670(7) 0.72091(16) 0.7099(6) 0.0127(9) Uani 1 1 d . . .
O10 O 0.8693(7) 0.66189(15) 0.8588(5) 0.0114(9) Uani 1 1 d . . .
O11 O 0.8903(7) 0.59423(16) 0.9938(5) 0.0108(9) Uani 1 1 d . . .
O12 O 0.5812(7) 0.61484(17) 0.8666(6) 0.0149(9) Uani 1 1 d . . .
O13 O 0.8606(7) 0.59230(17) 0.7171(5) 0.0135(9) Uani 1 1 d . . .
O14 O 0.1650(14) 0.6269(3) 0.6184(10) 0.057(2) Uani 1 1 d . . .
O15 O 0.1202(11) 0.5543(4) 0.5853(9) 0.069(3) Uani 1 1 d . . .
O16 O 0.1832(7) 0.58082(17) 0.8349(5) 0.0143(9) Uani 1 1 d . . .
O17 O 0.1287(7) 0.53985(15) 0.0628(6) 0.0119(9) Uani 1 1 d . . .
O18 O 0.2203(7) 0.61823(15) 0.0770(5) 0.0100(8) Uani 1 1 d . . .
O19 O 0.4231(8) 0.56305(16) 0.2013(7) 0.0194(11) Uani 1 1 d . . .
O20 O 0.3560(8) 0.48719(15) 0.1688(6) 0.0145(9) Uani 1 1 d . . .
O21 O 0.1431(10) 0.5303(2) 0.3349(7) 0.0288(13) Uani 1 1 d . . .
O22 O 0.9162(13) 0.5942(4) 0.3699(9) 0.060(3) Uani 1 1 d . . .
O23 O 0.6601(17) 0.5199(3) 0.4741(10) 0.058(2) 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 O2 2.705(5) . ?
Ba1 O5 2.723(5) 1_455 ?
Ba1 O4 2.825(4) 1_455 ?
Ba1 O10 2.825(5) 1_454 ?
Ba1 O18 2.865(5) . ?
Ba1 O3 2.977(4) 4_575 ?
Ba1 O11 3.012(5) 1_454 ?
Ba1 O1 3.044(5) . ?
Ba1 O7 3.067(4) 4_575 ?
Ba1 B2 3.069(7) 1_455 ?
Ba1 O22 3.072(11) 1_455 ?
Ba1 O6 3.112(5) 1_455 ?
Ba2 O12 2.680(5) . ?
Ba2 O14 2.690(10) . ?
Ba2 O7 2.693(4) 4_576 ?
Ba2 O8 2.749(5) . ?
Ba2 O9 2.830(5) 1_455 ?
Ba2 O4 2.903(5) 1_556 ?
Ba2 O18 2.925(5) 1_556 ?
Ba2 O3 2.969(5) . ?
Ba2 O10 3.045(5) 1_455 ?
Ba2 B4 3.058(7) 1_556 ?
Ba2 O1 3.082(5) 4_676 ?
Ba2 O16 3.165(5) . ?
Ba3 O17 2.682(5) 1_655 ?
Ba3 O19 2.698(5) . ?
Ba3 O17 2.732(5) 3_665 ?
Ba3 O23 2.809(9) . ?
Ba3 O20 2.872(5) . ?
Ba3 O11 2.908(5) 1_554 ?
Ba3 O21 2.930(7) 1_655 ?
Ba3 O16 2.986(5) 3_666 ?
Ba3 O20 3.013(5) 3_665 ?
Ba3 O22 3.108(9) . ?
Ba3 O15 3.159(12) 3_666 ?
Ba3 B11 3.270(13) 1_655 ?
Pb1 O22 2.301(8) . ?
Pb1 O13 2.427(5) . ?
Pb1 O23 2.539(9) . ?
Pb1 O6 2.621(5) . ?
Pb1 Ba1 4.1898(5) 1_655 ?
B1 O1 1.368(8) . ?
B1 O2 1.371(8) . ?
B1 O3 1.380(8) . ?
B2 O4 1.459(8) . ?
B2 O5 1.460(8) . ?
B2 O2 1.465(8) . ?
B2 O6 1.480(8) . ?
B2 Ba1 3.069(7) 1_655 ?
B3 O5 1.440(8) . ?
B3 O7 1.440(8) . ?
B3 O3 1.507(8) . ?
B3 O8 1.535(8) . ?
B4 O4 1.433(8) . ?
B4 O7 1.476(8) 4_575 ?
B4 O9 1.477(8) 4_575 ?
B4 O1 1.504(8) 4_675 ?
B4 Ba2 3.058(7) 1_554 ?
B5 O9 1.354(8) . ?
B5 O10 1.369(8) . ?
B5 O8 1.376(8) . ?
B5 Ba2 3.365(7) 1_655 ?
B6 O11 1.433(8) . ?
B6 O12 1.454(8) . ?
B6 O10 1.502(8) . ?
B6 O13 1.504(8) . ?
B6 Ba1 3.428(7) 1_656 ?
B7 O15 1.383(11) . ?
B7 O16 1.416(9) . ?
B7 O13 1.452(9) 1_455 ?
B7 O14 1.557(13) . ?
B8 O11 1.451(8) 1_455 ?
B8 O17 1.458(8) 1_556 ?
B8 O16 1.469(8) . ?
B8 O18 1.530(8) 1_556 ?
B8 Ba3 3.382(7) 1_456 ?
B8 Ba3 3.434(7) 3_666 ?
B9 O6 1.355(8) . ?
B9 O19 1.370(8) . ?
B9 O18 1.377(8) . ?
B10 O17 1.438(8) . ?
B10 O21 1.476(9) . ?
B10 O19 1.477(9) . ?
B10 O20 1.483(8) . ?
B10 Ba3 3.312(7) 1_455 ?
B10 Ba3 3.435(7) 3_665 ?
B11 O21 1.372(15) . ?
B11 O22 1.441(19) 1_455 ?
B11 O15 1.465(15) . ?
B11 Ba3 3.270(13) 1_455 ?
O1 B4 1.504(8) 4_576 ?
O1 Ba2 3.082(5) 4_575 ?
O3 Ba1 2.977(4) 4_676 ?
O4 Ba1 2.825(4) 1_655 ?
O4 Ba2 2.903(5) 1_554 ?
O5 Ba1 2.723(5) 1_655 ?
O6 Ba1 3.112(5) 1_655 ?
O7 B4 1.476(8) 4_676 ?
O7 Ba2 2.693(4) 4_675 ?
O7 Ba1 3.067(4) 4_676 ?
O9 B4 1.477(8) 4_676 ?
O9 Ba2 2.830(5) 1_655 ?
O10 Ba1 2.825(5) 1_656 ?
O10 Ba2 3.045(5) 1_655 ?
O11 B8 1.451(8) 1_655 ?
O11 Ba3 2.908(5) 1_556 ?
O11 Ba1 3.012(5) 1_656 ?
O13 B7 1.452(9) 1_655 ?
O15 Ba3 3.159(11) 3_666 ?
O16 Ba3 2.986(5) 3_666 ?
O17 B8 1.458(8) 1_554 ?
O17 Ba3 2.682(5) 1_455 ?
O17 Ba3 2.732(5) 3_665 ?
O18 B8 1.530(8) 1_554 ?
O18 Ba2 2.924(5) 1_554 ?
O20 Ba3 3.013(5) 3_665 ?
O21 Ba3 2.930(7) 1_455 ?
O22 B11 1.441(19) 1_655 ?
O22 Ba1 3.072(11) 1_655 ?

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
O2 Ba1 O5 106.11(14) . 1_455 ?
O2 Ba1 O4 148.89(14) . 1_455 ?
O5 Ba1 O4 51.90(14) 1_455 1_455 ?
O2 Ba1 O10 125.29(14) . 1_454 ?
O5 Ba1 O10 128.27(14) 1_455 1_454 ?
O4 Ba1 O10 78.26(13) 1_455 1_454 ?
O2 Ba1 O18 67.93(13) . . ?
O5 Ba1 O18 145.08(14) 1_455 . ?
O4 Ba1 O18 143.09(13) 1_455 . ?
O10 Ba1 O18 70.19(13) 1_454 . ?
O2 Ba1 O3 95.80(14) . 4_575 ?
O5 Ba1 O3 92.63(14) 1_455 4_575 ?
O4 Ba1 O3 67.25(12) 1_455 4_575 ?
O10 Ba1 O3 77.98(13) 1_454 4_575 ?
O18 Ba1 O3 121.83(13) . 4_575 ?
O2 Ba1 O11 114.96(13) . 1_454 ?
O5 Ba1 O11 117.41(14) 1_455 1_454 ?
O4 Ba1 O11 95.87(13) 1_455 1_454 ?
O10 Ba1 O11 47.80(13) 1_454 1_454 ?
O18 Ba1 O11 48.45(13) . 1_454 ?
O3 Ba1 O11 125.75(13) 4_575 1_454 ?
O2 Ba1 O1 46.86(13) . . ?
O5 Ba1 O1 64.62(13) 1_455 . ?
O4 Ba1 O1 102.52(13) 1_455 . ?
O10 Ba1 O1 152.51(14) 1_454 . ?
O18 Ba1 O1 114.32(13) . . ?
O3 Ba1 O1 77.17(13) 4_575 . ?
O11 Ba1 O1 155.32(13) 1_454 . ?
O2 Ba1 O7 60.58(13) . 4_575 ?
O5 Ba1 O7 129.07(13) 1_455 4_575 ?
O4 Ba1 O7 112.91(12) 1_455 4_575 ?
O10 Ba1 O7 78.73(13) 1_454 4_575 ?
O18 Ba1 O7 79.64(12) . 4_575 ?
O3 Ba1 O7 46.58(12) 4_575 4_575 ?
O11 Ba1 O7 112.06(12) 1_454 4_575 ?
O1 Ba1 O7 75.72(13) . 4_575 ?
O2 Ba1 B2 134.52(16) . 1_455 ?
O5 Ba1 B2 28.40(16) 1_455 1_455 ?
O4 Ba1 B2 28.27(15) 1_455 1_455 ?
O10 Ba1 B2 100.02(16) 1_454 1_455 ?
O18 Ba1 B2 142.44(16) . 1_455 ?
O3 Ba1 B2 89.28(15) 4_575 1_455 ?
O11 Ba1 B2 97.49(15) 1_454 1_455 ?
O1 Ba1 B2 91.24(16) . 1_455 ?
O7 Ba1 B2 135.51(15) 4_575 1_455 ?
O2 Ba1 O22 82.52(19) . 1_455 ?
O5 Ba1 O22 76.1(2) 1_455 1_455 ?
O4 Ba1 O22 108.28(19) 1_455 1_455 ?
O10 Ba1 O22 113.14(18) 1_454 1_455 ?
O18 Ba1 O22 69.09(19) . 1_455 ?
O3 Ba1 O22 167.49(18) 4_575 1_455 ?
O11 Ba1 O22 65.45(18) 1_454 1_455 ?
O1 Ba1 O22 92.93(18) . 1_455 ?
O7 Ba1 O22 138.71(19) 4_575 1_455 ?
B2 Ba1 O22 83.2(2) 1_455 1_455 ?
O2 Ba1 O6 137.93(13) . 1_455 ?
O5 Ba1 O6 45.92(13) 1_455 1_455 ?
O4 Ba1 O6 46.22(12) 1_455 1_455 ?
O10 Ba1 O6 91.32(13) 1_454 1_455 ?
O18 Ba1 O6 114.76(13) . 1_455 ?
O3 Ba1 O6 113.31(12) 4_575 1_455 ?
O11 Ba1 O6 72.41(12) 1_454 1_455 ?
O1 Ba1 O6 109.21(13) . 1_455 ?
O7 Ba1 O6 158.83(12) 4_575 1_455 ?
B2 Ba1 O6 27.70(14) 1_455 1_455 ?
O22 Ba1 O6 62.42(18) 1_455 1_455 ?
O12 Ba2 O14 81.6(3) . . ?
O12 Ba2 O7 128.06(15) . 4_576 ?
O14 Ba2 O7 144.0(2) . 4_576 ?
O12 Ba2 O8 64.26(15) . . ?
O14 Ba2 O8 86.1(2) . . ?
O7 Ba2 O8 122.90(14) 4_576 . ?
O12 Ba2 O9 153.58(15) . 1_455 ?
O14 Ba2 O9 72.1(2) . 1_455 ?
O7 Ba2 O9 75.98(14) 4_576 1_455 ?
O8 Ba2 O9 115.07(14) . 1_455 ?
O12 Ba2 O4 78.88(14) . 1_556 ?
O14 Ba2 O4 156.7(2) . 1_556 ?
O7 Ba2 O4 50.01(13) 4_576 1_556 ?
O8 Ba2 O4 96.78(13) . 1_556 ?
O9 Ba2 O4 125.98(13) 1_455 1_556 ?
O12 Ba2 O18 65.82(14) . 1_556 ?
O14 Ba2 O18 91.6(2) . 1_556 ?
O7 Ba2 O18 85.08(13) 4_576 1_556 ?
O8 Ba2 O18 129.81(13) . 1_556 ?
O9 Ba2 O18 111.65(13) 1_455 1_556 ?
O4 Ba2 O18 68.75(13) 1_556 1_556 ?
O12 Ba2 O3 111.19(14) . . ?
O14 Ba2 O3 77.0(2) . . ?
O7 Ba2 O3 104.47(13) 4_576 . ?
O8 Ba2 O3 49.82(13) . . ?
O9 Ba2 O3 65.68(13) 1_455 . ?
O4 Ba2 O3 122.22(13) 1_556 . ?
O18 Ba2 O3 168.56(13) 1_556 . ?
O12 Ba2 O10 119.51(14) . 1_455 ?
O14 Ba2 O10 64.9(2) . 1_455 ?
O7 Ba2 O10 81.14(13) 4_576 1_455 ?
O8 Ba2 O10 148.48(14) . 1_455 ?
O9 Ba2 O10 46.19(13) 1_455 1_455 ?
O4 Ba2 O10 114.74(13) 1_556 1_455 ?
O18 Ba2 O10 66.43(13) 1_556 1_455 ?
O3 Ba2 O10 108.28(12) . 1_455 ?
O12 Ba2 B4 104.82(17) . 1_556 ?
O14 Ba2 B4 172.8(3) . 1_556 ?
O7 Ba2 B4 28.87(15) 4_576 1_556 ?
O8 Ba2 B4 99.43(17) . 1_556 ?
O9 Ba2 B4 101.33(16) 1_455 1_556 ?
O4 Ba2 B4 27.67(15) 1_556 1_556 ?
O18 Ba2 B4 88.33(16) 1_556 1_556 ?
O3 Ba2 B4 103.08(16) . 1_556 ?
O10 Ba2 B4 108.64(16) 1_455 1_556 ?
O12 Ba2 O1 105.19(14) . 4_676 ?
O14 Ba2 O1 153.5(2) . 4_676 ?
O7 Ba2 O1 48.50(13) 4_576 4_676 ?
O8 Ba2 O1 74.58(13) . 4_676 ?
O9 Ba2 O1 99.58(13) 1_455 4_676 ?
O4 Ba2 O1 46.80(12) 1_556 4_676 ?
O18 Ba2 O1 114.68(13) 1_556 4_676 ?
O3 Ba2 O1 76.70(12) . 4_676 ?
O10 Ba2 O1 127.45(13) 1_455 4_676 ?
B4 Ba2 O1 28.35(15) 1_556 4_676 ?
O12 Ba2 O16 57.72(14) . . ?
O14 Ba2 O16 46.5(2) . . ?
O7 Ba2 O16 127.09(13) 4_576 . ?
O8 Ba2 O16 106.62(13) . . ?
O9 Ba2 O16 100.45(13) 1_455 . ?
O4 Ba2 O16 111.11(12) 1_556 . ?
O18 Ba2 O16 46.42(12) 1_556 . ?
O3 Ba2 O16 122.27(12) . . ?
O10 Ba2 O16 62.77(13) 1_455 . ?
B4 Ba2 O16 134.50(16) 1_556 . ?
O1 Ba2 O16 156.97(13) 4_676 . ?
O17 Ba3 O19 132.35(15) 1_655 . ?
O17 Ba3 O17 71.16(16) 1_655 3_665 ?
O19 Ba3 O17 129.98(15) . 3_665 ?
O17 Ba3 O23 123.5(2) 1_655 . ?
O19 Ba3 O23 69.1(3) . . ?
O17 Ba3 O23 142.4(2) 3_665 . ?
O17 Ba3 O20 161.26(15) 1_655 . ?
O19 Ba3 O20 50.03(14) . . ?
O17 Ba3 O20 93.88(14) 3_665 . ?
O23 Ba3 O20 75.2(2) . . ?
O17 Ba3 O11 49.76(13) 1_655 1_554 ?
O19 Ba3 O11 83.84(15) . 1_554 ?
O17 Ba3 O11 93.20(14) 3_665 1_554 ?
O23 Ba3 O11 123.2(2) . 1_554 ?
O20 Ba3 O11 122.67(13) . 1_554 ?
O17 Ba3 O21 50.31(15) 1_655 1_655 ?
O19 Ba3 O21 125.97(17) . 1_655 ?
O17 Ba3 O21 103.15(15) 3_665 1_655 ?
O23 Ba3 O21 74.4(3) . 1_655 ?
O20 Ba3 O21 147.53(16) . 1_655 ?
O11 Ba3 O21 84.18(16) 1_554 1_655 ?
O17 Ba3 O16 98.85(14) 1_655 3_666 ?
O19 Ba3 O16 127.72(14) . 3_666 ?
O17 Ba3 O16 48.98(14) 3_665 3_666 ?
O23 Ba3 O16 93.5(2) . 3_666 ?
O20 Ba3 O16 78.25(13) . 3_666 ?
O11 Ba3 O16 140.18(13) 1_554 3_666 ?
O21 Ba3 O16 92.26(16) 1_655 3_666 ?
O17 Ba3 O20 85.38(14) 1_655 3_665 ?
O19 Ba3 O20 85.59(15) . 3_665 ?
O17 Ba3 O20 48.60(13) 3_665 3_665 ?
O23 Ba3 O20 150.0(3) . 3_665 ?
O20 Ba3 O20 76.12(16) . 3_665 ?
O11 Ba3 O20 67.17(13) 1_554 3_665 ?
O21 Ba3 O20 135.37(15) 1_655 3_665 ?
O16 Ba3 O20 89.38(13) 3_666 3_665 ?
O17 Ba3 O22 73.25(18) 1_655 . ?
O19 Ba3 O22 78.8(2) . . ?
O17 Ba3 O22 144.18(19) 3_665 . ?
O23 Ba3 O22 60.2(2) . . ?
O20 Ba3 O22 121.80(19) . . ?
O11 Ba3 O22 66.2(2) 1_554 . ?
O21 Ba3 O22 48.4(2) 1_655 . ?
O16 Ba3 O22 135.4(2) 3_666 . ?
O20 Ba3 O22 132.0(2) 3_665 . ?
O17 Ba3 O15 101.42(18) 1_655 3_666 ?
O19 Ba3 O15 117.83(18) . 3_666 ?
O17 Ba3 O15 90.55(17) 3_665 3_666 ?
O23 Ba3 O15 54.3(2) . 3_666 ?
O20 Ba3 O15 89.64(19) . 3_666 ?
O11 Ba3 O15 147.1(2) 1_554 3_666 ?
O21 Ba3 O15 63.1(2) 1_655 3_666 ?
O16 Ba3 O15 44.97(18) 3_666 3_666 ?
O20 Ba3 O15 134.30(18) 3_665 3_666 ?
O22 Ba3 O15 92.5(3) . 3_666 ?
O17 Ba3 B11 66.2(2) 1_655 1_655 ?
O19 Ba3 B11 101.2(3) . 1_655 ?
O17 Ba3 B11 127.8(3) 3_665 1_655 ?
O23 Ba3 B11 57.9(3) . 1_655 ?
O20 Ba3 B11 132.4(2) . 1_655 ?
O11 Ba3 B11 81.5(3) 1_554 1_655 ?
O21 Ba3 B11 24.8(3) 1_655 1_655 ?
O16 Ba3 B11 110.1(3) 3_666 1_655 ?
O20 Ba3 B11 147.1(3) 3_665 1_655 ?
O22 Ba3 B11 26.0(3) . 1_655 ?
O15 Ba3 B11 70.5(4) 3_666 1_655 ?
O22 Pb1 O13 80.7(2) . . ?
O22 Pb1 O23 75.8(4) . . ?
O13 Pb1 O23 83.9(3) . . ?
O22 Pb1 O6 81.0(3) . . ?
O13 Pb1 O6 154.90(16) . . ?
O23 Pb1 O6 108.0(2) . . ?
O22 Pb1 Ba3 49.3(2) . . ?
O13 Pb1 Ba3 108.75(12) . . ?
O23 Pb1 Ba3 42.9(2) . . ?
O6 Pb1 Ba3 70.83(10) . . ?
O22 Pb1 Ba1 45.9(3) . 1_655 ?
O13 Pb1 Ba1 107.21(12) . 1_655 ?
O23 Pb1 Ba1 115.1(2) . 1_655 ?
O6 Pb1 Ba1 47.85(11) . 1_655 ?
Ba3 Pb1 Ba1 74.501(10) . 1_655 ?
O1 B1 O2 114.7(6) . . ?
O1 B1 O3 123.8(6) . . ?
O2 B1 O3 121.4(6) . . ?
O1 B1 Ba1 64.6(3) . . ?
O2 B1 Ba1 50.2(3) . . ?
O3 B1 Ba1 170.2(4) . . ?
O4 B2 O5 112.7(5) . . ?
O4 B2 O2 113.0(5) . . ?
O5 B2 O2 111.4(5) . . ?
O4 B2 O6 105.9(5) . . ?
O5 B2 O6 103.2(5) . . ?
O2 B2 O6 110.1(5) . . ?
O4 B2 Ba1 66.5(3) . 1_655 ?
O5 B2 Ba1 62.5(3) . 1_655 ?
O2 B2 Ba1 171.5(4) . 1_655 ?
O6 B2 Ba1 77.8(3) . 1_655 ?
O5 B3 O7 115.4(5) . . ?
O5 B3 O3 112.7(5) . . ?
O7 B3 O3 108.4(5) . . ?
O5 B3 O8 106.1(5) . . ?
O7 B3 O8 108.3(5) . . ?
O3 B3 O8 105.2(5) . . ?
O4 B4 O7 109.3(5) . 4_575 ?
O4 B4 O9 112.0(5) . 4_575 ?
O7 B4 O9 111.3(5) 4_575 4_575 ?
O4 B4 O1 108.4(5) . 4_675 ?
O7 B4 O1 107.2(5) 4_575 4_675 ?
O9 B4 O1 108.5(5) 4_575 4_675 ?
O4 B4 Ba2 70.1(3) . 1_554 ?
O7 B4 Ba2 61.7(3) 4_575 1_554 ?
O9 B4 Ba2 172.7(4) 4_575 1_554 ?
O1 B4 Ba2 76.7(3) 4_675 1_554 ?
O9 B5 O10 116.3(6) . . ?
O9 B5 O8 122.4(6) . . ?
O10 B5 O8 121.3(6) . . ?
O9 B5 Ba2 55.6(3) . 1_655 ?
O10 B5 Ba2 64.8(3) . 1_655 ?
O8 B5 Ba2 159.7(4) . 1_655 ?
O11 B6 O12 112.9(5) . . ?
O11 B6 O10 107.7(5) . . ?
O12 B6 O10 108.1(5) . . ?
O11 B6 O13 111.2(5) . . ?
O12 B6 O13 107.8(5) . . ?
O10 B6 O13 109.0(5) . . ?
O11 B6 Ba1 61.2(3) . 1_656 ?
O12 B6 Ba1 101.3(4) . 1_656 ?
O10 B6 Ba1 54.2(3) . 1_656 ?
O13 B6 Ba1 150.2(4) . 1_656 ?
O15 B7 O16 114.7(7) . . ?
O15 B7 O13 114.8(7) . 1_455 ?
O16 B7 O13 113.0(6) . 1_455 ?
O15 B7 O14 99.0(8) . . ?
O16 B7 O14 104.5(7) . . ?
O13 B7 O14 109.0(7) 1_455 . ?
O11 B8 O17 108.5(5) 1_455 1_556 ?
O11 B8 O16 113.8(5) 1_455 . ?
O17 B8 O16 108.9(5) 1_556 . ?
O11 B8 O18 108.2(5) 1_455 1_556 ?
O17 B8 O18 110.6(5) 1_556 1_556 ?
O16 B8 O18 106.9(5) . 1_556 ?
O11 B8 Ba3 58.8(3) 1_455 1_456 ?
O17 B8 Ba3 49.8(3) 1_556 1_456 ?
O16 B8 Ba3 130.6(4) . 1_456 ?
O18 B8 Ba3 122.1(4) 1_556 1_456 ?
O11 B8 Ba3 118.5(4) 1_455 3_666 ?
O17 B8 Ba3 49.9(3) 1_556 3_666 ?
O16 B8 Ba3 60.1(3) . 3_666 ?
O18 B8 Ba3 132.9(4) 1_556 3_666 ?
Ba3 B8 Ba3 80.48(16) 1_456 3_666 ?
O6 B9 O19 114.2(6) . . ?
O6 B9 O18 124.0(6) . . ?
O19 B9 O18 121.7(6) . . ?
O17 B10 O21 110.6(6) . . ?
O17 B10 O19 110.3(5) . . ?
O21 B10 O19 110.6(6) . . ?
O17 B10 O20 109.0(5) . . ?
O21 B10 O20 110.4(6) . . ?
O19 B10 O20 105.8(5) . . ?
O17 B10 Ba3 52.2(3) . 1_455 ?
O21 B10 Ba3 62.2(4) . 1_455 ?
O19 B10 Ba3 145.2(4) . 1_455 ?
O20 B10 Ba3 108.5(4) . 1_455 ?
O17 B10 Ba3 123.3(4) . . ?
O21 B10 Ba3 126.0(4) . . ?
O19 B10 Ba3 49.4(3) . . ?
O20 B10 Ba3 56.4(3) . . ?
Ba3 B10 Ba3 163.7(2) 1_455 . ?
O17 B10 Ba3 49.6(3) . 3_665 ?
O21 B10 Ba3 138.5(5) . 3_665 ?
O19 B10 Ba3 110.6(4) . 3_665 ?
O20 B10 Ba3 61.1(3) . 3_665 ?
Ba3 B10 Ba3 81.45(16) 1_455 3_665 ?
Ba3 B10 Ba3 85.18(16) . 3_665 ?
O21 B11 O22 123.5(10) . 1_455 ?
O21 B11 O15 109.3(11) . . ?
O22 B11 O15 127.1(10) 1_455 . ?
O21 B11 Ba3 63.6(5) . 1_455 ?
O22 B11 Ba3 70.7(6) 1_455 1_455 ?
O15 B11 Ba3 139.3(10) . 1_455 ?
B1 O1 B4 126.7(5) . 4_576 ?
B1 O1 Ba1 91.5(4) . . ?
B4 O1 Ba1 133.6(4) 4_576 . ?
B1 O1 Ba2 136.7(4) . 4_575 ?
B4 O1 Ba2 74.9(3) 4_576 4_575 ?
Ba1 O1 Ba2 95.65(13) . 4_575 ?
B1 O2 B2 122.2(5) . . ?
B1 O2 Ba1 106.8(4) . . ?
B2 O2 Ba1 128.3(4) . . ?
B1 O3 B3 121.1(5) . . ?
B1 O3 Ba2 110.1(4) . . ?
B3 O3 Ba2 98.1(3) . . ?
B1 O3 Ba1 120.9(4) . 4_676 ?
B3 O3 Ba1 102.8(3) . 4_676 ?
Ba2 O3 Ba1 99.56(13) . 4_676 ?
B4 O4 B2 122.1(5) . . ?
B4 O4 Ba1 129.2(4) . 1_655 ?
B2 O4 Ba1 85.2(3) . 1_655 ?
B4 O4 Ba2 82.2(3) . 1_554 ?
B2 O4 Ba2 124.2(4) . 1_554 ?
Ba1 O4 Ba2 119.34(15) 1_655 1_554 ?
B3 O5 B2 127.1(5) . . ?
B3 O5 Ba1 139.3(4) . 1_655 ?
B2 O5 Ba1 89.1(3) . 1_655 ?
B9 O6 B2 129.3(5) . . ?
B9 O6 Pb1 109.8(4) . . ?
B2 O6 Pb1 105.9(4) . . ?
B9 O6 Ba1 135.8(4) . 1_655 ?
B2 O6 Ba1 74.5(3) . 1_655 ?
Pb1 O6 Ba1 93.51(14) . 1_655 ?
B3 O7 B4 120.2(5) . 4_676 ?
B3 O7 Ba2 129.9(4) . 4_675 ?
B4 O7 Ba2 89.4(3) 4_676 4_675 ?
B3 O7 Ba1 100.7(3) . 4_676 ?
B4 O7 Ba1 127.0(4) 4_676 4_676 ?
Ba2 O7 Ba1 88.40(12) 4_675 4_676 ?
B5 O8 B3 122.0(5) . . ?
B5 O8 Ba2 112.8(4) . . ?
B3 O8 Ba2 106.8(3) . . ?
B5 O9 B4 120.8(5) . 4_676 ?
B5 O9 Ba2 101.2(4) . 1_655 ?
B4 O9 Ba2 132.1(4) 4_676 1_655 ?
B5 O10 B6 123.1(5) . . ?
B5 O10 Ba1 130.7(4) . 1_656 ?
B6 O10 Ba1 100.3(4) . 1_656 ?
B5 O10 Ba2 91.2(4) . 1_655 ?
B6 O10 Ba2 119.1(4) . 1_655 ?
Ba1 O10 Ba2 86.47(12) 1_656 1_655 ?
B6 O11 B8 118.9(5) . 1_655 ?
B6 O11 Ba3 130.0(4) . 1_556 ?
B8 O11 Ba3 96.0(4) 1_655 1_556 ?
B6 O11 Ba1 94.2(4) . 1_656 ?
B8 O11 Ba1 99.6(4) 1_655 1_656 ?
Ba3 O11 Ba1 115.39(15) 1_556 1_656 ?
B6 O12 Ba2 130.7(4) . . ?
B7 O13 B6 117.1(5) 1_655 . ?
B7 O13 Pb1 122.7(4) 1_655 . ?
B6 O13 Pb1 113.9(4) . . ?
B7 O14 Ba2 109.6(5) . . ?
B7 O15 B11 119.6(10) . . ?
B7 O15 Ba3 92.1(6) . 3_666 ?
B11 O15 Ba3 145.6(9) . 3_666 ?
B7 O16 B8 126.8(6) . . ?
B7 O16 Ba3 98.8(4) . 3_666 ?
B8 O16 Ba3 94.7(4) . 3_666 ?
B7 O16 Ba2 92.8(4) . . ?
B8 O16 Ba2 94.0(4) . . ?
Ba3 O16 Ba2 157.09(18) 3_666 . ?
B10 O17 B8 125.9(5) . 1_554 ?
B10 O17 Ba3 102.8(4) . 1_455 ?
B8 O17 Ba3 105.7(4) 1_554 1_455 ?
B10 O17 Ba3 106.8(4) . 3_665 ?
B8 O17 Ba3 106.0(4) 1_554 3_665 ?
Ba3 O17 Ba3 108.83(16) 1_455 3_665 ?
B9 O18 B8 119.7(5) . 1_554 ?
B9 O18 Ba1 122.2(4) . . ?
B8 O18 Ba1 103.8(3) 1_554 . ?
B9 O18 Ba2 114.8(4) . 1_554 ?
B8 O18 Ba2 102.5(3) 1_554 1_554 ?
Ba1 O18 Ba2 88.07(12) . 1_554 ?
B9 O19 B10 118.5(5) . . ?
B9 O19 Ba3 130.2(5) . . ?
B10 O19 Ba3 106.0(4) . . ?
B10 O20 Ba3 98.2(4) . . ?
B10 O20 Ba3 93.3(4) . 3_665 ?
Ba3 O20 Ba3 103.88(16) . 3_665 ?
B11 O21 B10 135.7(9) . . ?
B11 O21 Ba3 91.6(6) . 1_455 ?
B10 O21 Ba3 91.4(4) . 1_455 ?
B11 O22 Pb1 116.8(7) 1_655 . ?
B11 O22 Ba1 138.6(8) 1_655 1_655 ?
Pb1 O22 Ba1 101.5(4) . 1_655 ?
B11 O22 Ba3 83.3(7) 1_655 . ?
Pb1 O22 Ba3 96.6(3) . . ?
Ba1 O22 Ba3 108.1(2) 1_655 . ?
Pb1 O23 Ba3 99.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         5.167
_refine_diff_density_min         -6.903
_refine_diff_density_rms         0.336

