# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_mo_lkt20210707002_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2074762'
loop_
_audit_author_name
_audit_author_address
'Kaitong Liu'
;Xinjiang Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2021-08-10 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2021-07-22
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B6 Ba1.25 O11 Pb0.75'
_chemical_formula_sum            'B6 Ba1.25 O11 Pb0.75'
_chemical_formula_weight         567.93
_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'
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'

_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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, 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'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   19.051(8)
_cell_length_b                   10.726(3)
_cell_length_c                   8.612(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1759.8(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9724
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.950
_exptl_absorpt_correction_T_max  0.0873
_exptl_absorpt_correction_T_min  0.0499
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   face-index
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            44016
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.620
_diffrn_reflns_theta_min         2.138
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'PHOTON III C28 detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1985
_reflns_number_total             2098
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.019(10)
_refine_ls_extinction_coef       0.00014(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2098
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+12.0812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0542
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.981(10)
 0.019(10)
2. Shared sites
{Ba1B, Pb1B}
3. Restrained distances
 O11-O13 \\sim O13-O12
 with sigma of 0.001
 B7-O13 \\sim B7-O12 \\sim B7-O11
 with sigma of 0.001
 O12-O13 \\sim O13-O11
 with sigma of 0.001
 O12-O11 \\sim O11-O13
 with sigma of 0.001
 O10_$1-B6 \\sim O12-B6 \\sim O14-B6
 with sigma of 0.001
 O4A-B4 \\sim O4B-B4
 with sigma of 0.001
4. Restrained planarity
 O13, B7, O11, O12
 with sigma of 0.001
5. Uiso/Uaniso restraints and constraints
Uanis(O4A) \\sim Ueq, Uanis(O4B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4B) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Ba1B) = Uanis(Pb1B)
6. Rigid body (RIGU) restrains
 B6, B1, O1, O5, O6, O8, B2, B3, B4, O2, O3, O9, O4B, B5, O7, O13, B7, O12,
 O11, O14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Fixed Sof: Ba1B(0.25) Pb2B(0.5) O4B(0.5) O13(0.5) O12(0.5) B7(0.5) O11(0.5)
 O14(0.5) O4A(0.5) Pb1B(0.25)
;
_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
Ba1B Ba 0.000000 -0.84081(6) -0.7288(5) 0.03072(19) Uani 0.5 2 d S T P A 3
Pb2B Pb -0.01384(4) -0.58705(7) -0.3736(5) 0.0245(3) Uani 0.5 1 d . . P B -1
Ba2 Ba -0.17856(3) -0.74365(5) -0.1025(5) 0.01751(14) Uani 1 1 d . . . . .
B1 B -0.1852(5) -0.5348(9) -0.4433(13) 0.0155(13) Uani 1 1 d . . . . .
B2 B -0.1659(5) -0.4002(9) -0.2086(13) 0.0146(17) Uani 1 1 d . . . . .
B3 B -0.1471(5) -0.7541(9) -0.4972(13) 0.0141(15) Uani 1 1 d . . . . .
B4 B -0.3118(5) -0.4696(10) -0.4218(13) 0.0192(19) Uani 1 1 d D . . . .
B5 B -0.0649(6) -0.9188(10) -0.3997(13) 0.0203(19) Uani 1 1 d . . . . .
O1 O -0.1614(3) -0.4215(5) -0.3646(9) 0.0140(11) Uani 1 1 d . . . . .
O2 O -0.1665(4) -0.2789(6) -0.1546(9) 0.0167(13) Uani 1 1 d . . . . .
O3 O -0.2016(3) -0.8445(6) -0.4386(9) 0.0162(12) Uani 1 1 d . . . . .
O4B O -0.3787(5) -0.5208(14) -0.4394(18) 0.014(3) Uani 0.5 1 d D U P C 2
O5 O -0.1464(3) -0.6443(5) -0.3958(8) 0.0160(11) Uani 1 1 d . . . . .
O6 O -0.1750(4) -0.5045(6) -0.6090(10) 0.0306(14) Uani 1 1 d . . . . .
O7 O 0.000000 -0.9762(8) -0.4443(11) 0.0140(16) Uani 1 2 d S T P . .
O8 O -0.2612(3) -0.5570(6) -0.4195(9) 0.0232(13) Uani 1 1 d . . . . .
O9 O -0.0793(3) -0.8121(6) -0.4968(9) 0.0166(11) Uani 1 1 d . . . . .
O10 O 0.000000 -0.3727(11) -0.3499(13) 0.036(3) Uani 1 2 d S T P . .
O13 O -0.0486(5) -0.8492(11) -0.2334(12) 0.015(2) Uani 0.5 1 d D . P D -1
O12 O 0.0276(5) -0.7668(10) -0.0398(11) 0.022(2) Uani 0.5 1 d D . P D -1
B7 B 0.0172(3) -0.8397(6) -0.1691(4) 0.017(4) Uani 0.5 1 d D . P D -1
O11 O 0.0726(6) -0.9029(12) -0.2340(12) 0.023(3) Uani 0.5 1 d D . P D -1
O14 O 0.0325(9) -0.5813(13) -0.1099(19) 0.044(4) Uani 0.5 1 d D . P B -1
B6 B 0.000000 -0.6542(9) -0.0036(10) 0.029(3) Uani 1 2 d DS T P . .
O4A O -0.3804(5) -0.4989(15) -0.3775(19) 0.015(3) Uani 0.5 1 d D U P C 1
Pb1B Pb 0.000000 -0.84081(6) -0.7288(5) 0.03072(19) Uani 0.5 2 d S T P A 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_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1B Ba2 4.7974(15) 3_554 y
Ba1B Ba2 4.7974(15) 1_554 y
Ba1B B5 3.203(11) 3 y
Ba1B B5 3.203(11) . y
Ba1B B5 3.216(10) 2_534 y
Ba1B B5 3.216(10) 4_534 y
Ba1B O7 2.701(9) 2_534 y
Ba1B O7 2.848(9) . y
Ba1B O9 2.524(6) . y
Ba1B O9 2.524(6) 3 y
Ba1B O10 2.517(13) 2_544 y
Ba1B B6 3.099(11) 1_554 y
Pb2B Ba2 4.2563(15) . y
Pb2B O5 2.605(6) . y
Pb2B O10 2.323(12) . y
Pb2B O14 2.437(17) . y
Ba2 B1 3.289(10) 4_545 y
Ba2 B3 3.442(10) 6_435 y
Ba2 B4 3.452(11) 6_435 y
Ba2 O1 2.728(6) 4_545 y
Ba2 O2 3.010(7) 7_445 y
Ba2 O3 2.845(6) 6_435 y
Ba2 O3 3.121(7) . y
Ba2 O4B 3.090(15) 6_435 y
Ba2 O5 2.810(6) . y
Ba2 O6 2.664(7) 4_545 y
Ba2 O8 2.893(7) 6_435 y
Ba2 O13 2.946(9) . y
B1 O1 1.464(12) . ?
B1 O5 1.446(12) . ?
B1 O6 1.476(13) . ?
B1 O8 1.482(12) . ?
B2 O1 1.365(12) . ?
B2 O2 1.382(11) . ?
B2 O6 1.346(13) 4_545 ?
B3 O2 1.448(12) 4_544 ?
B3 O3 1.508(11) . ?
B3 O5 1.466(11) . ?
B3 O9 1.435(11) . ?
B4 O3 1.374(12) 7_455 ?
B4 O4B 1.397(13) . ?
B4 O8 1.345(12) . ?
B4 O4A 1.397(13) . ?
B5 O4B 1.570(19) 7_445 ?
B5 O7 1.433(11) . ?
B5 O9 1.443(12) . ?
B5 O4A 1.365(18) 7_445 ?
O9 Pb1B 2.524(6) . y
O10 B6 1.354(8) 2_544 ?
O13 B7 1.374(8) . ?
O12 B7 1.374(8) . ?
O12 B6 1.354(8) . ?
B7 O11 1.374(8) . ?
O14 B6 1.354(8) . ?

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
Ba2 Ba1B Ba2 90.32(3) 1_554 3_554 y
B5 Ba1B Ba2 98.03(19) 2_534 1_554 y
B5 Ba1B Ba2 157.51(19) . 3_554 y
B5 Ba1B Ba2 66.1(2) 2_534 3_554 y
B5 Ba1B Ba2 112.13(19) 3 3_554 y
B5 Ba1B Ba2 112.13(19) . 1_554 y
B5 Ba1B Ba2 98.03(19) 4_534 3_554 y
B5 Ba1B Ba2 66.1(2) 4_534 1_554 y
B5 Ba1B Ba2 157.51(19) 3 1_554 y
B5 Ba1B B5 110.11(17) . 2_534 y
B5 Ba1B B5 92.7(2) 3 2_534 y
B5 Ba1B B5 45.4(4) 3 . y
B5 Ba1B B5 45.2(4) 4_534 2_534 y
B5 Ba1B B5 110.11(16) 3 4_534 y
B5 Ba1B B5 92.7(2) . 4_534 y
O7 Ba1B Ba2 133.46(4) . 1_554 y
O7 Ba1B Ba2 133.46(4) . 3_554 y
O7 Ba1B Ba2 72.35(12) 2_534 1_554 y
O7 Ba1B Ba2 72.35(12) 2_534 3_554 y
O7 Ba1B B5 26.6(2) . . y
O7 Ba1B B5 89.1(2) . 2_534 y
O7 Ba1B B5 89.1(2) . 4_534 y
O7 Ba1B B5 114.7(3) 2_534 . y
O7 Ba1B B5 26.2(2) 2_534 4_534 y
O7 Ba1B B5 26.6(2) . 3 y
O7 Ba1B B5 26.2(2) 2_534 2_534 y
O7 Ba1B B5 114.7(3) 2_534 3 y
O7 Ba1B O7 102.74(6) 2_534 . y
O7 Ba1B B6 170.4(2) . 1_554 y
O7 Ba1B B6 86.8(2) 2_534 1_554 y
O9 Ba1B Ba2 158.29(14) 3 1_554 y
O9 Ba1B Ba2 94.61(14) 3 3_554 y
O9 Ba1B Ba2 94.61(14) . 1_554 y
O9 Ba1B Ba2 158.29(14) . 3_554 y
O9 Ba1B B5 133.6(2) 3 4_534 y
O9 Ba1B B5 64.0(2) 3 . y
O9 Ba1B B5 103.3(2) . 4_534 y
O9 Ba1B B5 133.6(2) . 2_534 y
O9 Ba1B B5 103.3(2) 3 2_534 y
O9 Ba1B B5 25.9(2) . . y
O9 Ba1B B5 25.9(2) 3 3 y
O9 Ba1B B5 64.0(2) . 3 y
O9 Ba1B O7 129.25(18) . 2_534 y
O9 Ba1B O7 51.76(17) 3 . y
O9 Ba1B O7 51.76(17) . . y
O9 Ba1B O7 129.25(18) 3 2_534 y
O9 Ba1B O9 73.5(3) 3 . y
O9 Ba1B B6 121.72(18) 3 1_554 y
O9 Ba1B B6 121.72(17) . 1_554 y
O10 Ba1B Ba2 61.59(15) 2_544 3_554 y
O10 Ba1B Ba2 61.59(15) 2_544 1_554 y
O10 Ba1B B5 122.7(3) 2_544 2_534 y
O10 Ba1B B5 127.2(3) 2_544 . y
O10 Ba1B B5 127.2(3) 2_544 3 y
O10 Ba1B B5 122.7(3) 2_544 4_534 y
O10 Ba1B O7 112.1(3) 2_544 2_534 y
O10 Ba1B O7 145.1(3) 2_544 . y
O10 Ba1B O9 102.5(2) 2_544 3 y
O10 Ba1B O9 102.6(2) 2_544 . y
O10 Ba1B B6 25.28(19) 2_544 1_554 y
B6 Ba1B Ba2 49.27(6) 1_554 1_554 y
B6 Ba1B Ba2 49.27(6) 1_554 3_554 y
B6 Ba1B B5 99.7(2) 1_554 4_534 y
B6 Ba1B B5 99.7(2) 1_554 2_534 y
B6 Ba1B B5 147.6(2) 1_554 3 y
B6 Ba1B B5 147.6(2) 1_554 . y
O5 Pb2B Ba2 39.92(14) . . y
O10 Pb2B Ba2 115.23(18) . . y
O10 Pb2B O5 110.46(14) . . y
O10 Pb2B O14 81.5(4) . . y
O14 Pb2B Ba2 76.5(4) . . y
O14 Pb2B O5 115.2(4) . . y
B1 Ba2 B3 81.9(2) 4_545 6_435 y
B1 Ba2 B4 128.3(3) 4_545 6_435 y
B3 Ba2 B4 79.8(2) 6_435 6_435 y
O1 Ba2 B1 26.1(2) 4_545 4_545 y
O1 Ba2 B3 85.6(2) 4_545 6_435 y
O1 Ba2 B4 104.3(2) 4_545 6_435 y
O1 Ba2 O2 108.13(17) 4_545 7_445 y
O1 Ba2 O3 60.53(17) 4_545 6_435 y
O1 Ba2 O3 159.78(16) 4_545 . y
O1 Ba2 O4B 98.5(3) 4_545 6_435 y
O1 Ba2 O5 113.74(18) 4_545 . y
O1 Ba2 O8 96.79(19) 4_545 6_435 y
O1 Ba2 O13 115.8(3) 4_545 . y
O2 Ba2 B1 98.0(2) 7_445 4_545 y
O2 Ba2 B3 24.8(2) 7_445 6_435 y
O2 Ba2 B4 84.4(2) 7_445 6_435 y
O2 Ba2 O3 71.35(16) 7_445 . y
O2 Ba2 O4B 108.2(2) 7_445 6_435 y
O3 Ba2 B1 134.1(2) . 4_545 y
O3 Ba2 B1 57.4(2) 6_435 4_545 y
O3 Ba2 B3 25.6(2) 6_435 6_435 y
O3 Ba2 B3 96.1(2) . 6_435 y
O3 Ba2 B4 91.7(2) 6_435 6_435 y
O3 Ba2 B4 95.9(2) . 6_435 y
O3 Ba2 O2 47.84(17) 6_435 7_445 y
O3 Ba2 O3 117.53(11) 6_435 . y
O3 Ba2 O4B 109.2(3) 6_435 6_435 y
O3 Ba2 O8 69.93(17) 6_435 6_435 y
O3 Ba2 O13 172.5(3) 6_435 . y
O4B Ba2 O3 100.8(3) 6_435 . y
O5 Ba2 B1 92.2(2) . 4_545 y
O5 Ba2 B3 116.8(2) . 6_435 y
O5 Ba2 B4 139.0(2) . 6_435 y
O5 Ba2 O2 97.34(18) . 7_445 y
O5 Ba2 O3 119.69(18) . 6_435 y
O5 Ba2 O3 47.81(17) . . y
O5 Ba2 O4B 129.9(3) . 6_435 y
O5 Ba2 O8 148.96(18) . 6_435 y
O5 Ba2 O13 67.6(3) . . y
O6 Ba2 B1 26.1(2) 4_545 4_545 y
O6 Ba2 B3 92.1(2) 4_545 6_435 y
O6 Ba2 B4 154.3(2) 4_545 6_435 y
O6 Ba2 O1 50.5(2) 4_545 4_545 y
O6 Ba2 O2 98.5(2) 4_545 7_445 y
O6 Ba2 O3 109.3(2) 4_545 . y
O6 Ba2 O3 72.5(2) 4_545 6_435 y
O6 Ba2 O4B 144.9(3) 4_545 6_435 y
O6 Ba2 O5 66.2(2) 4_545 . y
O6 Ba2 O8 139.5(2) 4_545 6_435 y
O6 Ba2 O13 110.8(3) 4_545 . y
O8 Ba2 B1 115.4(2) 6_435 4_545 y
O8 Ba2 B3 57.9(2) 6_435 6_435 y
O8 Ba2 B4 22.3(2) 6_435 6_435 y
O8 Ba2 O2 66.39(19) 6_435 7_445 y
O8 Ba2 O3 101.15(17) 6_435 . y
O8 Ba2 O4B 44.6(2) 6_435 6_435 y
O8 Ba2 O13 104.9(3) 6_435 . y
O13 Ba2 B1 122.7(3) . 4_545 y
O13 Ba2 B3 155.3(3) . 6_435 y
O13 Ba2 B4 82.8(3) . 6_435 y
O13 Ba2 O2 136.0(3) . 7_445 y
O13 Ba2 O3 68.3(2) . . y
O13 Ba2 O4B 64.1(3) . 6_435 y
O1 B1 O6 103.0(7) . . ?
O1 B1 O8 111.9(7) . . ?
O5 B1 O1 112.6(7) . . ?
O5 B1 O6 112.6(8) . . ?
O5 B1 O8 109.3(7) . . ?
O6 B1 O8 107.3(8) . . ?
O1 B2 O2 119.3(8) . . ?
O6 B2 O1 120.6(8) 4_545 . ?
O6 B2 O2 120.0(9) 4_545 . ?
O2 B3 O3 107.2(7) 4_544 . ?
O2 B3 O5 111.3(7) 4_544 . ?
O5 B3 O3 108.9(7) . . ?
O9 B3 O2 109.7(8) . 4_544 ?
O9 B3 O3 109.9(7) . . ?
O9 B3 O5 109.7(7) . . ?
O3 B4 O4B 122.8(10) 7_455 . ?
O3 B4 O4A 115.0(10) 7_455 . ?
O8 B4 O3 123.3(9) . 7_455 ?
O8 B4 O4B 112.5(10) . . ?
O8 B4 O4A 120.6(11) . . ?
O7 B5 O4B 103.5(8) . 7_445 ?
O7 B5 O9 110.4(8) . . ?
O9 B5 O4B 107.2(9) . 7_445 ?
O4A B5 O4B 21.5(7) 7_445 7_445 ?
O4A B5 O7 115.2(9) 7_445 . ?
O4A B5 O9 115.8(9) 7_445 . ?
B1 O1 Ba2 98.9(5) . 4_544 ?
B2 O1 Ba2 128.5(6) . 4_544 ?
B2 O1 B1 125.1(8) . . ?
B2 O2 Ba2 100.1(5) . 7_455 ?
B2 O2 B3 122.9(8) . 4_545 ?
B3 O2 Ba2 94.5(5) 4_545 7_455 ?
Ba2 O3 Ba2 117.3(2) 6_434 . ?
B3 O3 Ba2 99.9(5) . 6_434 ?
B3 O3 Ba2 89.5(5) . . ?
B4 O3 Ba2 102.4(6) 7_445 . ?
B4 O3 Ba2 121.7(6) 7_445 6_434 ?
B4 O3 B3 122.4(7) 7_445 . ?
B4 O4B Ba2 92.8(8) . 6_434 ?
B4 O4B B5 109.1(10) . 7_455 ?
B5 O4B Ba2 155.5(6) 7_455 6_434 ?
Pb2B O5 Ba2 103.6(2) . . ?
B1 O5 Pb2B 109.0(5) . . ?
B1 O5 Ba2 116.8(5) . . ?
B1 O5 B3 118.6(7) . . ?
B3 O5 Pb2B 104.1(5) . . ?
B3 O5 Ba2 103.2(5) . . ?
B1 O6 Ba2 101.3(5) . 4_544 ?
B2 O6 Ba2 140.9(6) 4_544 4_544 ?
B2 O6 B1 117.8(8) 4_544 . ?
Ba1B O7 Ba1B 164.1(3) 2_535 . ?
B5 O7 Ba1B 97.3(6) . 2_535 ?
B5 O7 Ba1B 97.3(6) 3 2_535 ?
B5 O7 Ba1B 90.7(6) 3 . ?
B5 O7 Ba1B 90.7(6) . . ?
B5 O7 B5 119.2(10) 3 . ?
B1 O8 Ba2 115.5(5) . 6_434 ?
B4 O8 Ba2 102.9(5) . 6_434 ?
B4 O8 B1 125.9(7) . . ?
B3 O9 Ba1B 126.1(6) . . ?
B3 O9 B5 121.1(7) . . ?
B3 O9 Pb1B 126.1(6) . . ?
B5 O9 Ba1B 104.4(5) . . ?
B5 O9 Pb1B 104.4(5) . . ?
Pb2B O10 Ba1B 159.5(5) . 2_545 ?
B6 O10 Ba1B 102.2(8) 2_544 2_545 ?
B6 O10 Pb2B 97.2(8) 2_544 . ?
B5 O13 Ba2 110.4(6) . . ?
B7 O13 Ba2 125.7(5) . . ?
B7 O13 B5 123.8(7) . . ?
B6 O12 B7 129.7(8) . . ?
O13 B7 O12 120.01(10) . . ?
O11 B7 O13 120.01(10) . . ?
O11 B7 O12 119.98(10) . . ?
B6 O14 Pb2B 116.8(10) . . ?
O10 B6 Ba1B 52.5(7) 2_545 1_556 ?
O10 B6 O12 114.6(10) 2_545 . ?
O10 B6 O14 122.5(11) 2_545 . ?
O12 B6 Ba1B 66.4(6) . 1_556 ?
O12 B6 O14 100.5(9) . . ?
O14 B6 Ba1B 152.8(8) . 1_556 ?
B5 O4A B4 122.3(12) 7_455 . ?
O9 Pb1B O7 129.25(18) 3 2_534 y
O9 Pb1B O7 129.25(18) . 2_534 y
O9 Pb1B O9 73.5(3) 3 . y
O10 Pb1B O7 112.1(3) 2_544 2_534 y
O10 Pb1B O9 102.5(2) 2_544 3 y
O10 Pb1B O9 102.6(2) 2_544 . y

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pb2B O14 B6 O10 -153.5(6) . . . 2_545 ?
Pb2B O14 B6 O12 78.2(10) . . . . ?
Ba2 O13 B7 O12 -6.1(8) . . . . ?
Ba2 O13 B7 O11 173.9(8) . . . . ?
B5 O13 B7 O12 171.9(10) . . . . ?
B5 O13 B7 O11 -8.1(10) . . . . ?
O1 B1 O5 Pb2B -41.4(9) . . . . ?
O1 B1 O5 Ba2 75.5(8) . . . . ?
O1 B1 O5 B3 -160.1(7) . . . . ?
O1 B1 O6 Ba2 -23.6(7) . . . 4_544 ?
O1 B1 O6 B2 155.1(8) . . . 4_544 ?
O1 B1 O8 Ba2 171.5(5) . . . 6_434 ?
O1 B1 O8 B4 40.9(12) . . . . ?
O1 B2 O2 Ba2 99.7(8) . . . 7_455 ?
O1 B2 O2 B3 -158.1(8) . . . 4_545 ?
O2 B2 O1 Ba2 -13.4(12) . . . 4_544 ?
O2 B2 O1 B1 -156.5(8) . . . . ?
O2 B3 O3 Ba2 -149.4(6) 4_544 . . . ?
O2 B3 O3 Ba2 -31.7(7) 4_544 . . 6_434 ?
O2 B3 O3 B4 106.3(9) 4_544 . . 7_445 ?
O2 B3 O5 Pb2B -100.8(6) 4_544 . . . ?
O2 B3 O5 Ba2 151.3(6) 4_544 . . . ?
O2 B3 O5 B1 20.4(10) 4_544 . . . ?
O2 B3 O9 Ba1B 4.0(10) 4_544 . . . ?
O2 B3 O9 B5 -139.1(8) 4_544 . . . ?
O2 B3 O9 Pb1B 4.0(10) 4_544 . . . ?
O3 B3 O5 Pb2B 141.2(5) . . . . ?
O3 B3 O5 Ba2 33.3(7) . . . . ?
O3 B3 O5 B1 -97.6(9) . . . . ?
O3 B3 O9 Ba1B 121.6(6) . . . . ?
O3 B3 O9 B5 -21.5(11) . . . . ?
O3 B3 O9 Pb1B 121.6(6) . . . . ?
O3 B4 O4B Ba2 141.8(9) 7_455 . . 6_434 ?
O3 B4 O4B B5 -26.9(16) 7_455 . . 7_455 ?
O3 B4 O8 Ba2 -139.1(8) 7_455 . . 6_434 ?
O3 B4 O8 B1 -3.8(15) 7_455 . . . ?
O3 B4 O4A B5 21.3(19) 7_455 . . 7_455 ?
O4B B4 O8 Ba2 27.8(11) . . . 6_434 ?
O4B B4 O8 B1 163.1(10) . . . . ?
O4B B5 O7 B5 -169.1(8) 7_445 . . 3 ?
O4B B5 O9 B3 55.1(11) 7_445 . . . ?
O5 B1 O1 Ba2 144.4(7) . . . 4_544 ?
O5 B1 O1 B2 -64.1(11) . . . . ?
O5 B1 O6 Ba2 -145.1(6) . . . 4_544 ?
O5 B1 O6 B2 33.5(12) . . . 4_544 ?
O5 B1 O8 Ba2 -63.1(8) . . . 6_434 ?
O5 B1 O8 B4 166.3(8) . . . . ?
O5 B3 O3 Ba2 88.8(6) . . . 6_434 ?
O5 B3 O3 Ba2 -28.8(6) . . . . ?
O5 B3 O3 B4 -133.2(8) . . . 7_445 ?
O5 B3 O9 Ba1B -118.6(7) . . . . ?
O5 B3 O9 B5 98.3(9) . . . . ?
O5 B3 O9 Pb1B -118.6(7) . . . . ?
O6 B1 O1 Ba2 22.8(7) . . . 4_544 ?
O6 B1 O1 B2 174.4(8) . . . . ?
O6 B1 O5 Pb2B 74.5(8) . . . . ?
O6 B1 O5 Ba2 -168.6(5) . . . . ?
O6 B1 O5 B3 -44.2(11) . . . . ?
O6 B1 O8 Ba2 59.3(8) . . . 6_434 ?
O6 B1 O8 B4 -71.3(11) . . . . ?
O6 B2 O1 Ba2 161.8(6) 4_545 . . 4_544 ?
O6 B2 O1 B1 18.8(14) 4_545 . . . ?
O6 B2 O2 Ba2 -75.6(9) 4_545 . . 7_455 ?
O6 B2 O2 B3 26.6(13) 4_545 . . 4_545 ?
O7 B5 O9 Ba1B 17.2(9) . . . . ?
O7 B5 O9 B3 167.2(8) . . . . ?
O7 B5 O9 Pb1B 17.2(9) . . . . ?
O7 B5 O13 Ba2 -174.6(6) . . . . ?
O7 B5 O13 B7 7.1(12) . . . . ?
O8 B1 O1 Ba2 -92.1(7) . . . 4_544 ?
O8 B1 O1 B2 59.4(11) . . . . ?
O8 B1 O5 Pb2B -166.3(5) . . . . ?
O8 B1 O5 Ba2 -49.5(8) . . . . ?
O8 B1 O5 B3 75.0(9) . . . . ?
O8 B1 O6 Ba2 94.6(6) . . . 4_544 ?
O8 B1 O6 B2 -86.8(10) . . . 4_544 ?
O8 B4 O4B Ba2 -25.3(10) . . . 6_434 ?
O8 B4 O4B B5 166.0(9) . . . 7_455 ?
O8 B4 O4A B5 -170.1(12) . . . 7_455 ?
O9 B3 O3 Ba2 91.5(7) . . . . ?
O9 B3 O3 Ba2 -150.9(6) . . . 6_434 ?
O9 B3 O3 B4 -12.9(12) . . . 7_445 ?
O9 B3 O5 Pb2B 20.9(8) . . . . ?
O9 B3 O5 Ba2 -87.0(7) . . . . ?
O9 B3 O5 B1 142.1(8) . . . . ?
O9 B5 O7 Ba1B 179.1(7) . . . 2_535 ?
O9 B5 O7 Ba1B -14.7(7) . . . . ?
O9 B5 O7 B5 76.4(13) . . . 3 ?
O9 B5 O13 Ba2 70.6(8) . . . . ?
O9 B5 O13 B7 -107.6(9) . . . . ?
B7 O12 B6 O10 157.6(8) . . . 2_545 ?
B7 O12 B6 O14 -69.1(12) . . . . ?
B6 O12 B7 O13 -39.6(11) . . . . ?
B6 O12 B7 O11 140.4(11) . . . . ?
O4A B4 O8 Ba2 53.2(12) . . . 6_434 ?
O4A B4 O8 B1 -171.4(11) . . . . ?
O4A B5 O7 B5 -150.0(9) 7_445 . . 3 ?
O4A B5 O9 B3 33.9(14) 7_445 . . . ?
O4A B5 O13 Ba2 -51.0(9) 7_445 . . . ?
O4A B5 O13 B7 130.8(10) 7_445 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.981(10)
2 0.019(10)

