# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_123
_database_code_depnum_ccdc_archive 'CCDC 2116266'
loop_
_audit_author_name
_audit_author_address
'Huaiyu Hu'
;UCAS
China
;
_audit_update_record             
;
2021-10-18 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-09-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'B5 Ba2 H6 N O15, H2 O'
_chemical_formula_sum            'H8 B5 Ba2 N O16'
_chemical_formula_weight         606.80
_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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   6.6406(6)
_cell_length_b                   22.157(2)
_cell_length_c                   8.7863(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.980(4)
_cell_angle_gamma                90.00
_cell_volume                     1264.60(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2647
_cell_measurement_temperature    301.0
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      3.00
_exptl_absorpt_coefficient_mu    6.287
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1067 before and 0.0720 after correction.
The Ratio of minimum to maximum transmission is 0.7835.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12257
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.84
_diffrn_ambient_temperature      301.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2394
_reflns_number_total             2904
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.251
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2904
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0360P)²+4.4018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1012
_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. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.032) H2(0.033) H3(0.033) H4(0.071) H5(0.071)
 Fixed X: H1(0.9947) H2(0.5148) H3(0.6937) H4(0.6585) H5(0.5405)
 Fixed Y: H1(0.144) H2(0.3547) H3(0.398) H4(0.6123) H5(0.6616)
 Fixed Z: H1(0.7975) H2(1.0217) H3(1.1031) H4(0.7158) H5(0.7158)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.95251(8) 0.28847(2) 0.93260(6) 0.01464(16) Uani 1 1 d D . .
Ba2 Ba 0.54796(9) 0.45620(2) 0.74455(6) 0.01891(17) Uani 1 1 d . . .
O3 O -0.0707(9) 0.3228(2) 0.6177(7) 0.0121(11) Uani 1 1 d . . .
O4 O 0.6459(9) 0.3897(3) 0.5006(7) 0.0150(12) Uani 1 1 d . . .
O5 O 0.2741(8) 0.3620(3) 0.6499(7) 0.0143(12) Uani 1 1 d . . .
O6 O 0.6168(9) 0.3237(3) 0.7118(6) 0.0129(12) Uani 1 1 d . . .
O7 O 0.3395(9) 0.2402(3) 1.0778(7) 0.0137(12) Uani 1 1 d . . .
O8 O 0.3529(8) 0.2870(3) 0.8460(6) 0.0122(12) Uani 1 1 d . . .
O9 O 0.7277(10) 0.4921(3) 0.5094(8) 0.0209(14) Uani 1 1 d D . .
O1 O -0.0002(9) 0.4199(3) 0.5238(8) 0.0204(14) Uani 1 1 d . . .
O2 O 0.9793(12) 0.1829(3) 0.7564(8) 0.0265(15) Uani 1 1 d D . .
H1 H 0.9947 0.1440 0.7975 0.032 Uiso 1 1 calc RD . .
O10 O 0.6245(9) 0.2189(3) 0.9581(7) 0.0140(12) Uani 1 1 d . . .
O11 O 0.6379(11) 0.3759(3) 1.0085(8) 0.0279(16) Uani 1 1 d D . .
H2 H 0.5148 0.3547 1.0217 0.033 Uiso 1 1 calc RD . .
H3 H 0.6937 0.3980 1.1031 0.033 Uiso 1 1 calc RD . .
O12 O 1.3045(13) 0.4703(4) 0.9758(9) 0.0389(19) Uani 1 1 d . . .
O13 O 0.7552(12) 0.4339(4) 0.2836(8) 0.0292(16) Uani 1 1 d D . .
O14 O 0.6489(15) 0.6446(4) 0.7659(11) 0.047(2) Uani 1 1 d GD . .
H4 H 0.6585 0.6123 0.7158 0.071 Uiso 1 1 d GD . .
H5 H 0.5405 0.6616 0.7158 0.071 Uiso 1 1 d G . .
O15 O 1.1043(14) 0.4627(4) 1.1384(9) 0.043(2) Uani 1 1 d . . .
N1 N 1.1519(15) 0.4465(4) 1.0110(12) 0.034(2) Uani 1 1 d . . .
O16 O 1.0463(16) 0.4103(4) 0.9245(10) 0.050(2) Uani 1 1 d . . .
B1 B 0.0652(14) 0.3674(4) 0.5984(11) 0.0138(18) Uani 1 1 d . . .
B2 B 0.7834(16) 0.4332(5) 0.4549(11) 0.0160(19) Uani 1 1 d D . .
B3 B 0.4005(14) 0.3075(4) 0.6975(11) 0.0123(18) Uani 1 1 d . . .
B4 B 0.7003(14) 0.3309(4) 0.5705(10) 0.0112(17) Uani 1 1 d . . .
B5 B 0.4423(15) 0.2476(4) 0.9592(11) 0.0133(18) Uani 1 1 d . . .
H6 H 0.889(10) 0.455(6) 0.277(3) 0.07(5) Uiso 1 1 d D . .
H7 H 0.851(12) 0.517(5) 0.505(15) 0.05(4) Uiso 1 1 d D . .
H8 H 1.133(7) 0.189(6) 0.817(19) 0.15(9) Uiso 1 1 d 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 O3 2.842(6) 1_655 ?
Ba1 O3 2.974(6) 4_666 ?
Ba1 O6 2.747(6) . ?
Ba1 O7 2.831(6) 1_655 ?
Ba1 O8 2.913(5) 1_655 ?
Ba1 O2 2.832(7) . ?
Ba1 O2 2.884(7) 4_566 ?
Ba1 O10 2.716(6) . ?
Ba1 O11 3.023(7) . ?
Ba1 O16 2.774(8) . ?
Ba1 B4 3.406(9) . ?
Ba1 B5 3.338(10) 1_655 ?
Ba1 H8 2.800(13) . ?
Ba2 O4 2.788(6) . ?
Ba2 O5 2.780(6) . ?
Ba2 O6 2.994(6) . ?
Ba2 O9 2.818(6) 3_666 ?
Ba2 O9 2.712(7) . ?
Ba2 O11 2.886(7) . ?
Ba2 O12 2.941(8) 3_767 ?
Ba2 O12 2.864(7) 1_455 ?
Ba2 O13 3.136(8) 3_666 ?
Ba2 O15 2.939(9) 3_767 ?
Ba2 B2 3.291(10) . ?
Ba2 B4 3.422(9) . ?
O3 Ba1 2.842(6) 1_455 ?
O3 Ba1 2.974(6) 4_465 ?
O3 B1 1.374(10) . ?
O3 B4 1.502(11) 1_455 ?
O4 B2 1.441(11) . ?
O4 B4 1.452(10) . ?
O5 B1 1.372(11) . ?
O5 B3 1.481(11) . ?
O6 B3 1.460(11) . ?
O6 B4 1.470(10) . ?
O7 Ba1 2.831(6) 1_455 ?
O7 B3 1.487(11) 4_566 ?
O7 B5 1.368(11) . ?
O8 Ba1 2.913(5) 1_455 ?
O8 B3 1.476(10) . ?
O8 B5 1.364(11) . ?
O9 Ba2 2.818(6) 3_666 ?
O9 B2 1.465(12) . ?
O9 H7 0.988(13) . ?
O1 B1 1.360(11) . ?
O1 B2 1.469(12) 1_455 ?
O2 Ba1 2.884(7) 4_565 ?
O2 H1 0.9300 . ?
O2 H8 1.058(13) . ?
O10 B4 1.497(11) 4_566 ?
O10 B5 1.368(11) . ?
O11 H2 0.9700 . ?
O11 H3 0.9700 . ?
O12 Ba2 2.941(8) 3_767 ?
O12 Ba2 2.864(7) 1_655 ?
O12 N1 1.237(12) . ?
O13 Ba2 3.136(8) 3_666 ?
O13 B2 1.478(12) . ?
O13 H6 1.013(9) . ?
O14 H4 0.8507 . ?
O14 H5 0.8495 . ?
O15 Ba2 2.939(9) 3_767 ?
O15 N1 1.276(12) . ?
N1 O16 1.222(12) . ?
B2 O1 1.469(11) 1_655 ?
B3 O7 1.487(11) 4_565 ?
B4 Ba1 3.480(9) 4_565 ?
B4 O3 1.502(10) 1_655 ?
B4 O10 1.497(11) 4_565 ?
B5 Ba1 3.338(10) 1_455 ?

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
O3 Ba1 O3 139.05(13) 1_655 4_666 ?
O3 Ba1 O8 67.47(16) 1_655 1_655 ?
O3 Ba1 O2 151.77(18) 1_655 4_566 ?
O3 Ba1 O11 107.07(17) 4_666 . ?
O3 Ba1 O11 98.24(17) 1_655 . ?
O3 Ba1 B4 25.85(18) 1_655 . ?
O3 Ba1 B4 131.95(19) 4_666 . ?
O3 Ba1 B5 89.8(2) 1_655 1_655 ?
O3 Ba1 B5 84.1(2) 4_666 1_655 ?
O3 Ba1 H8 78(4) 1_655 . ?
O3 Ba1 H8 68(5) 4_666 . ?
O6 Ba1 O3 119.66(17) . 4_666 ?
O6 Ba1 O3 50.56(16) . 1_655 ?
O6 Ba1 O7 162.41(16) . 1_655 ?
O6 Ba1 O8 118.01(16) . 1_655 ?
O6 Ba1 O2 89.00(19) . . ?
O6 Ba1 O2 120.58(19) . 4_566 ?
O6 Ba1 O11 58.48(17) . . ?
O6 Ba1 O16 81.9(2) . . ?
O6 Ba1 B4 24.82(19) . . ?
O6 Ba1 B5 139.7(2) . 1_655 ?
O6 Ba1 H8 108(2) . . ?
O7 Ba1 O3 65.54(16) 1_655 4_666 ?
O7 Ba1 O3 113.59(16) 1_655 1_655 ?
O7 Ba1 O8 47.24(16) 1_655 1_655 ?
O7 Ba1 O2 77.30(19) 1_655 . ?
O7 Ba1 O2 76.96(19) 1_655 4_566 ?
O7 Ba1 O11 138.31(18) 1_655 . ?
O7 Ba1 B4 138.55(19) 1_655 . ?
O7 Ba1 B5 23.9(2) 1_655 1_655 ?
O7 Ba1 H8 56.6(15) 1_655 . ?
O8 Ba1 O3 106.69(15) 1_655 4_666 ?
O8 Ba1 O11 140.78(18) 1_655 . ?
O8 Ba1 B4 93.30(19) 1_655 . ?
O8 Ba1 B5 24.0(2) 1_655 1_655 ?
O8 Ba1 H8 54(3) 1_655 . ?
O2 Ba1 O3 68.33(18) . 4_666 ?
O2 Ba1 O3 71.67(18) . 1_655 ?
O2 Ba1 O3 69.06(17) 4_566 4_666 ?
O2 Ba1 O8 71.55(19) . 1_655 ?
O2 Ba1 O8 112.78(19) 4_566 1_655 ?
O2 Ba1 O2 136.33(16) . 4_566 ?
O2 Ba1 O11 62.95(19) 4_566 . ?
O2 Ba1 O11 140.8(2) . . ?
O2 Ba1 B4 141.1(2) 4_566 . ?
O2 Ba1 B4 78.0(2) . . ?
O2 Ba1 B5 97.5(2) 4_566 1_655 ?
O2 Ba1 B5 69.1(2) . 1_655 ?
O2 Ba1 H8 21.6(3) . . ?
O2 Ba1 H8 126(4) 4_566 . ?
O10 Ba1 O3 110.47(17) . 1_655 ?
O10 Ba1 O3 49.53(16) . 4_666 ?
O10 Ba1 O6 70.87(17) . . ?
O10 Ba1 O7 114.66(17) . 1_655 ?
O10 Ba1 O8 143.73(17) . 1_655 ?
O10 Ba1 O2 73.66(19) . . ?
O10 Ba1 O2 85.98(19) . 4_566 ?
O10 Ba1 O11 75.08(18) . . ?
O10 Ba1 O16 138.0(3) . . ?
O10 Ba1 B4 89.2(2) . . ?
O10 Ba1 B5 128.8(2) . 1_655 ?
O10 Ba1 H8 90(3) . . ?
O11 Ba1 B4 78.5(2) . . ?
O11 Ba1 B5 150.1(2) . 1_655 ?
O11 Ba1 H8 162.2(9) . . ?
O16 Ba1 O3 149.0(2) . 4_666 ?
O16 Ba1 O3 71.5(2) . 1_655 ?
O16 Ba1 O7 101.0(2) . 1_655 ?
O16 Ba1 O8 77.4(2) . 1_655 ?
O16 Ba1 O2 81.0(2) . 4_566 ?
O16 Ba1 O2 138.6(2) . . ?
O16 Ba1 O11 63.3(3) . . ?
O16 Ba1 B4 77.1(2) . . ?
O16 Ba1 B5 92.6(3) . 1_655 ?
O16 Ba1 H8 130(4) . . ?
B4 Ba1 H8 92(3) . . ?
B5 Ba1 B4 115.1(2) 1_655 . ?
B5 Ba1 H8 47.7(9) 1_655 . ?
O4 Ba2 O6 48.93(16) . . ?
O4 Ba2 O9 79.81(18) . 3_666 ?
O4 Ba2 O11 104.46(18) . . ?
O4 Ba2 O12 149.3(2) . 1_455 ?
O4 Ba2 O12 147.6(2) . 3_767 ?
O4 Ba2 O13 126.75(17) . 3_666 ?
O4 Ba2 O15 107.5(2) . 3_767 ?
O4 Ba2 B2 25.8(2) . . ?
O4 Ba2 B4 24.42(18) . . ?
O5 Ba2 O4 67.38(17) . . ?
O5 Ba2 O6 48.58(16) . . ?
O5 Ba2 O9 77.93(17) . 3_666 ?
O5 Ba2 O11 77.94(18) . . ?
O5 Ba2 O12 82.2(2) . 1_455 ?
O5 Ba2 O12 138.55(19) . 3_767 ?
O5 Ba2 O13 100.94(18) . 3_666 ?
O5 Ba2 O15 169.0(2) . 3_767 ?
O5 Ba2 B2 92.2(2) . . ?
O5 Ba2 B4 59.53(19) . . ?
O6 Ba2 O13 149.52(18) . 3_666 ?
O6 Ba2 B2 70.6(2) . . ?
O6 Ba2 B4 25.39(18) . . ?
O9 Ba2 O4 50.16(18) . . ?
O9 Ba2 O5 110.89(18) . . ?
O9 Ba2 O6 114.15(17) 3_666 . ?
O9 Ba2 O6 96.59(17) . . ?
O9 Ba2 O9 66.0(2) . 3_666 ?
O9 Ba2 O11 151.5(2) 3_666 . ?
O9 Ba2 O11 138.0(2) . . ?
O9 Ba2 O12 110.6(2) . 3_767 ?
O9 Ba2 O12 119.0(2) 3_666 3_767 ?
O9 Ba2 O12 98.5(2) 3_666 1_455 ?
O9 Ba2 O12 155.7(2) . 1_455 ?
O9 Ba2 O13 95.10(18) . 3_666 ?
O9 Ba2 O13 47.26(18) 3_666 3_666 ?
O9 Ba2 O15 69.4(2) . 3_767 ?
O9 Ba2 O15 111.3(2) 3_666 3_767 ?
O9 Ba2 B2 26.0(2) . . ?
O9 Ba2 B2 77.6(2) 3_666 . ?
O9 Ba2 B4 100.3(2) 3_666 . ?
O9 Ba2 B4 71.3(2) . . ?
O11 Ba2 O6 57.48(17) . . ?
O11 Ba2 O12 72.1(2) . 3_767 ?
O11 Ba2 O13 124.36(18) . 3_666 ?
O11 Ba2 O15 94.6(2) . 3_767 ?
O11 Ba2 B2 118.3(2) . . ?
O11 Ba2 B4 80.1(2) . . ?
O12 Ba2 O6 126.3(2) 3_767 . ?
O12 Ba2 O6 107.2(2) 1_455 . ?
O12 Ba2 O11 63.3(2) 1_455 . ?
O12 Ba2 O12 59.1(3) 1_455 3_767 ?
O12 Ba2 O13 61.5(2) 1_455 3_666 ?
O12 Ba2 O13 74.5(2) 3_767 3_666 ?
O12 Ba2 O15 101.7(2) 1_455 3_767 ?
O12 Ba2 B2 127.0(2) 3_767 . ?
O12 Ba2 B2 173.8(3) 1_455 . ?
O12 Ba2 B4 131.9(2) 1_455 . ?
O12 Ba2 B4 138.1(2) 3_767 . ?
O13 Ba2 B2 117.4(2) 3_666 . ?
O13 Ba2 B4 147.0(2) 3_666 . ?
O15 Ba2 O6 120.6(2) 3_767 . ?
O15 Ba2 O12 42.9(2) 3_767 3_767 ?
O15 Ba2 O13 89.9(2) 3_767 3_666 ?
O15 Ba2 B2 84.3(2) 3_767 . ?
O15 Ba2 B4 111.7(2) 3_767 . ?
B2 Ba2 B4 45.3(2) . . ?
Ba1 O3 Ba1 108.21(18) 1_455 4_465 ?
B1 O3 Ba1 114.8(5) . 4_465 ?
B1 O3 Ba1 114.1(5) . 1_455 ?
B1 O3 B4 122.2(7) . 1_455 ?
B4 O3 Ba1 96.5(4) 1_455 4_465 ?
B4 O3 Ba1 98.5(4) 1_455 1_455 ?
B2 O4 Ba2 97.1(5) . . ?
B2 O4 B4 127.0(7) . . ?
B4 O4 Ba2 103.1(5) . . ?
B1 O5 Ba2 125.9(5) . . ?
B1 O5 B3 129.8(7) . . ?
B3 O5 Ba2 103.3(5) . . ?
Ba1 O6 Ba2 109.17(19) . . ?
B3 O6 Ba1 129.1(5) . . ?
B3 O6 Ba2 94.8(5) . . ?
B3 O6 B4 119.4(6) . . ?
B4 O6 Ba1 103.5(5) . . ?
B4 O6 Ba2 93.8(4) . . ?
B3 O7 Ba1 132.5(5) 4_566 1_455 ?
B5 O7 Ba1 99.3(5) . 1_455 ?
B5 O7 B3 121.2(7) . 4_566 ?
B3 O8 Ba1 127.0(5) . 1_455 ?
B5 O8 Ba1 95.7(5) . 1_455 ?
B5 O8 B3 134.5(7) . . ?
Ba2 O9 Ba2 114.0(2) . 3_666 ?
Ba2 O9 H7 134(7) . . ?
Ba2 O9 H7 99(8) 3_666 . ?
B2 O9 Ba2 105.7(5) . 3_666 ?
B2 O9 Ba2 99.7(5) . . ?
B2 O9 H7 102(8) . . ?
B1 O1 B2 123.9(7) . 1_455 ?
Ba1 O2 Ba1 111.1(2) . 4_565 ?
Ba1 O2 H1 124.5 . . ?
Ba1 O2 H1 124.5 4_565 . ?
Ba1 O2 H8 77.5(8) . . ?
Ba1 O2 H8 109(10) 4_565 . ?
H1 O2 H8 84.5 . . ?
B4 O10 Ba1 107.9(5) 4_566 . ?
B5 O10 Ba1 117.6(5) . . ?
B5 O10 B4 121.0(7) . 4_566 ?
Ba1 O11 H2 110.8 . . ?
Ba1 O11 H3 110.8 . . ?
Ba2 O11 Ba1 104.8(2) . . ?
Ba2 O11 H2 110.8 . . ?
Ba2 O11 H3 110.8 . . ?
H2 O11 H3 108.9 . . ?
Ba2 O12 Ba2 120.9(3) 1_655 3_767 ?
N1 O12 Ba2 100.1(6) . 3_767 ?
N1 O12 Ba2 138.0(7) . 1_655 ?
Ba2 O13 H6 101(8) 3_666 . ?
B2 O13 Ba2 91.9(5) . 3_666 ?
B2 O13 H6 97.8(13) . . ?
H4 O14 H5 104.5 . . ?
N1 O15 Ba2 99.2(6) . 3_767 ?
O12 N1 O15 117.7(9) . . ?
O16 N1 O12 121.3(10) . . ?
O16 N1 O15 121.0(10) . . ?
N1 O16 Ba1 136.6(8) . . ?
O5 B1 O3 122.8(8) . . ?
O1 B1 O3 121.5(8) . . ?
O1 B1 O5 115.7(7) . . ?
O4 B2 Ba2 57.2(4) . . ?
O4 B2 O9 106.8(7) . . ?
O4 B2 O1 111.9(7) . 1_655 ?
O4 B2 O13 109.7(8) . . ?
O9 B2 Ba2 54.3(4) . . ?
O9 B2 O1 109.6(8) . 1_655 ?
O9 B2 O13 109.6(7) . . ?
O1 B2 Ba2 107.1(5) 1_655 . ?
O1 B2 O13 109.1(7) 1_655 . ?
O13 B2 Ba2 143.7(6) . . ?
O5 B3 Ba2 51.9(4) . . ?
O5 B3 O7 108.9(7) . 4_565 ?
O6 B3 Ba2 60.2(4) . . ?
O6 B3 O5 108.2(7) . . ?
O6 B3 O7 110.8(7) . 4_565 ?
O6 B3 O8 112.8(7) . . ?
O7 B3 Ba2 142.7(5) 4_565 . ?
O8 B3 Ba2 107.2(5) . . ?
O8 B3 O5 106.7(7) . . ?
O8 B3 O7 109.3(7) . 4_565 ?
Ba1 B4 Ba1 86.4(2) . 4_565 ?
Ba1 B4 Ba2 86.6(2) . . ?
Ba2 B4 Ba1 168.6(3) . 4_565 ?
O3 B4 Ba1 55.6(4) 1_655 . ?
O3 B4 Ba1 58.1(4) 1_655 4_565 ?
O3 B4 Ba2 110.5(5) 1_655 . ?
O4 B4 Ba1 132.3(5) . . ?
O4 B4 Ba1 129.0(5) . 4_565 ?
O4 B4 Ba2 52.5(4) . . ?
O4 B4 O3 111.9(7) . 1_655 ?
O4 B4 O6 110.5(7) . . ?
O4 B4 O10 111.2(7) . 4_565 ?
O6 B4 Ba1 120.3(5) . 4_565 ?
O6 B4 Ba1 51.6(4) . . ?
O6 B4 Ba2 60.8(4) . . ?
O6 B4 O3 106.9(6) . 1_655 ?
O6 B4 O10 110.0(7) . 4_565 ?
O10 B4 Ba1 47.9(4) 4_565 4_565 ?
O10 B4 Ba1 116.4(5) 4_565 . ?
O10 B4 Ba2 143.4(5) 4_565 . ?
O10 B4 O3 106.0(6) 4_565 1_655 ?
O7 B5 Ba1 56.8(4) . 1_455 ?
O8 B5 Ba1 60.3(4) . 1_455 ?
O8 B5 O7 114.9(8) . . ?
O8 B5 O10 123.0(8) . . ?
O10 B5 Ba1 167.4(6) . 1_455 ?
O10 B5 O7 122.1(8) . . ?

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
Ba1 O3 B1 O5 57.5(10) 1_455 . . . ?
Ba1 O3 B1 O5 -68.2(9) 4_465 . . . ?
Ba1 O3 B1 O1 -123.7(7) 1_455 . . . ?
Ba1 O3 B1 O1 110.6(8) 4_465 . . . ?
Ba1 O6 B3 Ba2 119.5(5) . . . . ?
Ba1 O6 B3 O5 139.8(5) . . . . ?
Ba1 O6 B3 O7 -100.8(7) . . . 4_565 ?
Ba1 O6 B3 O8 22.0(10) . . . . ?
Ba1 O6 B4 Ba1 56.2(5) . . . 4_565 ?
Ba1 O6 B4 Ba2 -110.8(3) . . . . ?
Ba1 O6 B4 O3 -6.3(7) . . . 1_655 ?
Ba1 O6 B4 O4 -128.4(6) . . . . ?
Ba1 O6 B4 O10 108.4(6) . . . 4_565 ?
Ba1 O7 B5 O8 17.1(8) 1_455 . . . ?
Ba1 O7 B5 O10 -165.0(7) 1_455 . . . ?
Ba1 O8 B3 Ba2 92.4(5) 1_455 . . . ?
Ba1 O8 B3 O5 38.0(9) 1_455 . . . ?
Ba1 O8 B3 O6 156.7(5) 1_455 . . . ?
Ba1 O8 B3 O7 -79.7(8) 1_455 . . 4_565 ?
Ba1 O8 B5 O7 -16.4(7) 1_455 . . . ?
Ba1 O8 B5 O10 165.7(7) 1_455 . . . ?
Ba1 O10 B5 Ba1 155(3) . . . 1_455 ?
Ba1 O10 B5 O7 -124.0(7) . . . . ?
Ba1 O10 B5 O8 53.7(10) . . . . ?
Ba2 O4 B2 O9 -23.2(7) . . . . ?
Ba2 O4 B2 O1 96.7(7) . . . 1_655 ?
Ba2 O4 B2 O13 -141.9(6) . . . . ?
Ba2 O4 B4 Ba1 -36.8(7) . . . . ?
Ba2 O4 B4 Ba1 -165.6(4) . . . 4_565 ?
Ba2 O4 B4 O3 -99.6(6) . . . 1_655 ?
Ba2 O4 B4 O6 19.4(7) . . . . ?
Ba2 O4 B4 O10 142.0(5) . . . 4_565 ?
Ba2 O5 B1 O3 -150.4(6) . . . . ?
Ba2 O5 B1 O1 30.7(10) . . . . ?
Ba2 O5 B3 O6 -22.6(7) . . . . ?
Ba2 O5 B3 O7 -143.1(5) . . . 4_565 ?
Ba2 O5 B3 O8 99.1(6) . . . . ?
Ba2 O6 B3 O5 20.4(6) . . . . ?
Ba2 O6 B3 O7 139.7(6) . . . 4_565 ?
Ba2 O6 B3 O8 -97.5(6) . . . . ?
Ba2 O6 B4 Ba1 167.0(4) . . . 4_565 ?
Ba2 O6 B4 Ba1 110.8(3) . . . . ?
Ba2 O6 B4 O3 104.5(5) . . . 1_655 ?
Ba2 O6 B4 O4 -17.6(6) . . . . ?
Ba2 O6 B4 O10 -140.8(5) . . . 4_565 ?
Ba2 O9 B2 Ba2 -118.4(4) 3_666 . . . ?
Ba2 O9 B2 O4 24.1(7) . . . . ?
Ba2 O9 B2 O4 -94.3(6) 3_666 . . . ?
Ba2 O9 B2 O1 144.3(5) 3_666 . . 1_655 ?
Ba2 O9 B2 O1 -97.3(6) . . . 1_655 ?
Ba2 O9 B2 O13 24.5(8) 3_666 . . . ?
Ba2 O9 B2 O13 142.9(6) . . . . ?
Ba2 O12 N1 O15 4.2(10) 3_767 . . . ?
Ba2 O12 N1 O15 172.0(7) 1_655 . . . ?
Ba2 O12 N1 O16 -10.5(17) 1_655 . . . ?
Ba2 O12 N1 O16 -178.2(9) 3_767 . . . ?
Ba2 O13 B2 Ba2 34.9(10) 3_666 . . . ?
Ba2 O13 B2 O4 95.9(6) 3_666 . . . ?
Ba2 O13 B2 O9 -21.0(7) 3_666 . . . ?
Ba2 O13 B2 O1 -141.1(6) 3_666 . . 1_655 ?
Ba2 O15 N1 O12 -4.2(10) 3_767 . . . ?
Ba2 O15 N1 O16 178.2(9) 3_767 . . . ?
O3 Ba1 O6 Ba2 -94.8(2) 1_655 . . . ?
O3 Ba1 O6 Ba2 134.09(17) 4_666 . . . ?
O3 Ba1 O6 B3 151.9(7) 1_655 . . . ?
O3 Ba1 O6 B3 20.8(7) 4_666 . . . ?
O3 Ba1 O6 B4 -127.0(4) 4_666 . . . ?
O3 Ba1 O6 B4 4.1(4) 1_655 . . . ?
O3 Ba1 O2 Ba1 -0.7(2) 1_655 . . 4_565 ?
O3 Ba1 O2 Ba1 170.4(3) 4_666 . . 4_565 ?
O3 Ba1 O10 B4 1.3(4) 4_666 . . 4_566 ?
O3 Ba1 O10 B4 139.2(4) 1_655 . . 4_566 ?
O3 Ba1 O10 B5 142.4(6) 4_666 . . . ?
O3 Ba1 O10 B5 -79.7(6) 1_655 . . . ?
O3 Ba1 O11 Ba2 -9.4(2) 1_655 . . . ?
O3 Ba1 O11 Ba2 -156.87(18) 4_666 . . . ?
O3 Ba1 O16 N1 -150.8(12) 1_655 . . . ?
O3 Ba1 O16 N1 20.9(15) 4_666 . . . ?
O3 Ba1 B4 Ba1 -65.0(3) 4_666 . . 4_565 ?
O3 Ba1 B4 Ba1 53.3(4) 1_655 . . 4_565 ?
O3 Ba1 B4 Ba2 123.9(2) 4_666 . . . ?
O3 Ba1 B4 Ba2 -117.8(5) 1_655 . . . ?
O3 Ba1 B4 O3 -118.3(4) 4_666 . . 1_655 ?
O3 Ba1 B4 O4 152.3(6) 4_666 . . . ?
O3 Ba1 B4 O4 -89.4(8) 1_655 . . . ?
O3 Ba1 B4 O6 69.0(5) 4_666 . . . ?
O3 Ba1 B4 O6 -172.7(8) 1_655 . . . ?
O3 Ba1 B4 O10 91.9(7) 1_655 . . 4_565 ?
O3 Ba1 B4 O10 -26.4(7) 4_666 . . 4_565 ?
O4 Ba2 O5 B1 -122.3(6) . . . . ?
O4 Ba2 O5 B3 68.2(5) . . . . ?
O4 Ba2 O6 Ba1 117.0(3) . . . . ?
O4 Ba2 O6 B3 -108.7(5) . . . . ?
O4 Ba2 O6 B4 11.3(4) . . . . ?
O4 Ba2 O9 Ba2 96.8(3) . . . 3_666 ?
O4 Ba2 O9 B2 -15.3(5) . . . . ?
O4 Ba2 O11 Ba1 24.1(2) . . . . ?
O4 Ba2 B2 O9 152.3(8) . . . . ?
O4 Ba2 B2 O1 -105.5(7) . . . 1_655 ?
O4 Ba2 B2 O13 78.5(11) . . . . ?
O4 Ba2 B3 O5 -100.0(5) . . . . ?
O4 Ba2 B3 O6 55.2(4) . . . . ?
O4 Ba2 B3 O7 -30.4(8) . . . 4_565 ?
O4 Ba2 B3 O8 162.0(6) . . . . ?
O4 Ba2 B4 Ba1 102.1(16) . . . 4_565 ?
O4 Ba2 B4 Ba1 153.6(6) . . . . ?
O4 Ba2 B4 O3 102.5(7) . . . 1_655 ?
O4 Ba2 B4 O6 -159.1(8) . . . . ?
O4 Ba2 B4 O10 -74.5(9) . . . 4_565 ?
O5 Ba2 O4 B2 163.7(5) . . . . ?
O5 Ba2 O4 B4 -65.7(5) . . . . ?
O5 Ba2 O6 Ba1 -147.9(3) . . . . ?
O5 Ba2 O6 B3 -13.6(4) . . . . ?
O5 Ba2 O6 B4 106.4(5) . . . . ?
O5 Ba2 O9 Ba2 65.5(3) . . . 3_666 ?
O5 Ba2 O9 B2 -46.5(5) . . . . ?
O5 Ba2 O11 Ba1 86.7(2) . . . . ?
O5 Ba2 B2 O4 -15.0(5) . . . . ?
O5 Ba2 B2 O9 137.3(5) . . . . ?
O5 Ba2 B2 O1 -120.5(5) . . . 1_655 ?
O5 Ba2 B2 O13 63.5(10) . . . . ?
O5 Ba2 B3 O6 155.2(8) . . . . ?
O5 Ba2 B3 O7 69.6(9) . . . 4_565 ?
O5 Ba2 B3 O8 -98.0(7) . . . . ?
O5 Ba2 B4 Ba1 -155.4(15) . . . 4_565 ?
O5 Ba2 B4 Ba1 -103.9(2) . . . . ?
O5 Ba2 B4 O3 -155.1(6) . . . 1_655 ?
O5 Ba2 B4 O4 102.5(5) . . . . ?
O5 Ba2 B4 O6 -56.6(4) . . . . ?
O5 Ba2 B4 O10 28.0(8) . . . 4_565 ?
O6 Ba1 O2 Ba1 47.7(2) . . . 4_565 ?
O6 Ba1 O10 B4 171.2(5) . . . 4_566 ?
O6 Ba1 O10 B5 -47.6(6) . . . . ?
O6 Ba1 O11 Ba2 -42.09(19) . . . . ?
O6 Ba1 O16 N1 158.2(12) . . . . ?
O6 Ba1 B4 Ba1 -134.0(5) . . . 4_565 ?
O6 Ba1 B4 Ba2 54.9(4) . . . . ?
O6 Ba1 B4 O3 172.7(8) . . . 1_655 ?
O6 Ba1 B4 O4 83.3(8) . . . . ?
O6 Ba1 B4 O10 -95.4(7) . . . 4_565 ?
O6 Ba2 O4 B2 -142.3(5) . . . . ?
O6 Ba2 O4 B4 -11.7(4) . . . . ?
O6 Ba2 O5 B1 -176.8(7) . . . . ?
O6 Ba2 O5 B3 13.7(4) . . . . ?
O6 Ba2 O9 Ba2 113.5(2) . . . 3_666 ?
O6 Ba2 O9 B2 1.5(5) . . . . ?
O6 Ba2 O11 Ba1 38.45(17) . . . . ?
O6 Ba2 B2 O4 29.3(4) . . . . ?
O6 Ba2 B2 O9 -178.4(5) . . . . ?
O6 Ba2 B2 O1 -76.2(5) . . . 1_655 ?
O6 Ba2 B2 O13 107.8(11) . . . . ?
O6 Ba2 B3 O5 -155.2(8) . . . . ?
O6 Ba2 B3 O7 -85.6(10) . . . 4_565 ?
O6 Ba2 B3 O8 106.8(7) . . . . ?
O6 Ba2 B4 Ba1 -47.3(4) . . . . ?
O6 Ba2 B4 Ba1 -98.8(16) . . . 4_565 ?
O6 Ba2 B4 O3 -98.5(7) . . . 1_655 ?
O6 Ba2 B4 O4 159.1(8) . . . . ?
O6 Ba2 B4 O10 84.6(9) . . . 4_565 ?
O7 Ba1 O6 Ba2 -123.2(5) 1_655 . . . ?
O7 Ba1 O6 B3 123.5(7) 1_655 . . . ?
O7 Ba1 O6 B4 -24.2(8) 1_655 . . . ?
O7 Ba1 O2 Ba1 -121.2(3) 1_655 . . 4_565 ?
O7 Ba1 O10 B4 9.3(5) 1_655 . . 4_566 ?
O7 Ba1 O10 B5 150.4(6) 1_655 . . . ?
O7 Ba1 O11 Ba2 131.0(2) 1_655 . . . ?
O7 Ba1 O16 N1 -39.4(12) 1_655 . . . ?
O7 Ba1 B4 Ba1 35.2(4) 1_655 . . 4_565 ?
O7 Ba1 B4 Ba2 -135.9(2) 1_655 . . . ?
O7 Ba1 B4 O3 -18.1(6) 1_655 . . 1_655 ?
O7 Ba1 B4 O4 -107.5(7) 1_655 . . . ?
O7 Ba1 B4 O6 169.2(4) 1_655 . . . ?
O7 Ba1 B4 O10 73.8(6) 1_655 . . 4_565 ?
O8 Ba1 O6 Ba2 -93.3(2) 1_655 . . . ?
O8 Ba1 O6 B3 153.5(6) 1_655 . . . ?
O8 Ba1 O6 B4 5.7(5) 1_655 . . . ?
O8 Ba1 O2 Ba1 -72.3(2) 1_655 . . 4_565 ?
O8 Ba1 O10 B4 59.7(6) 1_655 . . 4_566 ?
O8 Ba1 O10 B5 -159.2(5) 1_655 . . . ?
O8 Ba1 O11 Ba2 54.8(3) 1_655 . . . ?
O8 Ba1 O16 N1 -80.6(12) 1_655 . . . ?
O8 Ba1 B4 Ba1 51.00(19) 1_655 . . 4_565 ?
O8 Ba1 B4 Ba2 -120.10(18) 1_655 . . . ?
O8 Ba1 B4 O3 -2.3(4) 1_655 . . 1_655 ?
O8 Ba1 B4 O4 -91.6(7) 1_655 . . . ?
O8 Ba1 B4 O6 -175.0(4) 1_655 . . . ?
O8 Ba1 B4 O10 89.6(5) 1_655 . . 4_565 ?
O9 Ba2 O4 B2 82.6(5) 3_666 . . . ?
O9 Ba2 O4 B2 15.4(5) . . . . ?
O9 Ba2 O4 B4 -146.8(5) 3_666 . . . ?
O9 Ba2 O4 B4 146.0(5) . . . . ?
O9 Ba2 O5 B1 -38.5(6) 3_666 . . . ?
O9 Ba2 O5 B1 -96.7(6) . . . . ?
O9 Ba2 O5 B3 152.0(5) 3_666 . . . ?
O9 Ba2 O5 B3 93.8(5) . . . . ?
O9 Ba2 O6 Ba1 166.64(18) 3_666 . . . ?
O9 Ba2 O6 Ba1 100.0(2) . . . . ?
O9 Ba2 O6 B3 -125.7(4) . . . . ?
O9 Ba2 O6 B3 -59.1(5) 3_666 . . . ?
O9 Ba2 O6 B4 60.9(5) 3_666 . . . ?
O9 Ba2 O6 B4 -5.8(5) . . . . ?
O9 Ba2 O9 Ba2 0.0 3_666 . . 3_666 ?
O9 Ba2 O9 B2 -112.1(6) 3_666 . . . ?
O9 Ba2 O11 Ba1 119.4(4) 3_666 . . . ?
O9 Ba2 O11 Ba1 -21.2(4) . . . . ?
O9 Ba2 B2 O4 -152.3(8) . . . . ?
O9 Ba2 B2 O4 -92.2(5) 3_666 . . . ?
O9 Ba2 B2 O9 60.1(5) 3_666 . . . ?
O9 Ba2 B2 O1 102.3(8) . . . 1_655 ?
O9 Ba2 B2 O1 162.4(6) 3_666 . . 1_655 ?
O9 Ba2 B2 O13 -13.6(10) 3_666 . . . ?
O9 Ba2 B2 O13 -73.8(10) . . . . ?
O9 Ba2 B3 O5 -95.8(5) . . . . ?
O9 Ba2 B3 O5 -27.8(5) 3_666 . . . ?
O9 Ba2 B3 O6 127.4(4) 3_666 . . . ?
O9 Ba2 B3 O6 59.4(5) . . . . ?
O9 Ba2 B3 O7 -26.2(9) . . . 4_565 ?
O9 Ba2 B3 O7 41.8(9) 3_666 . . 4_565 ?
O9 Ba2 B3 O8 -125.8(5) 3_666 . . . ?
O9 Ba2 B3 O8 166.2(5) . . . . ?
O9 Ba2 B4 Ba1 126.7(2) . . . . ?
O9 Ba2 B4 Ba1 -173.14(17) 3_666 . . . ?
O9 Ba2 B4 Ba1 135.3(14) 3_666 . . 4_565 ?
O9 Ba2 B4 Ba1 75.1(15) . . . 4_565 ?
O9 Ba2 B4 O3 135.7(5) 3_666 . . 1_655 ?
O9 Ba2 B4 O3 75.5(5) . . . 1_655 ?
O9 Ba2 B4 O4 33.2(5) 3_666 . . . ?
O9 Ba2 B4 O4 -27.0(4) . . . . ?
O9 Ba2 B4 O6 174.0(5) . . . . ?
O9 Ba2 B4 O6 -125.9(4) 3_666 . . . ?
O9 Ba2 B4 O10 -41.3(9) 3_666 . . 4_565 ?
O9 Ba2 B4 O10 -101.4(9) . . . 4_565 ?
O2 Ba1 O6 Ba2 -161.7(2) . . . . ?
O2 Ba1 O6 Ba2 52.2(3) 4_566 . . . ?
O2 Ba1 O6 B3 -61.1(7) 4_566 . . . ?
O2 Ba1 O6 B3 85.0(6) . . . . ?
O2 Ba1 O6 B4 -62.7(5) . . . . ?
O2 Ba1 O6 B4 151.2(4) 4_566 . . . ?
O2 Ba1 O2 Ba1 -176.33(16) 4_566 . . 4_565 ?
O2 Ba1 O10 B4 76.5(5) . . . 4_566 ?
O2 Ba1 O10 B4 -64.4(5) 4_566 . . 4_566 ?
O2 Ba1 O10 B5 76.7(6) 4_566 . . . ?
O2 Ba1 O10 B5 -142.4(6) . . . . ?
O2 Ba1 O11 Ba2 148.3(3) 4_566 . . . ?
O2 Ba1 O11 Ba2 -80.4(3) . . . . ?
O2 Ba1 O16 N1 -122.6(11) . . . . ?
O2 Ba1 O16 N1 35.3(11) 4_566 . . . ?
O2 Ba1 B4 Ba1 -19.34(19) . . . 4_565 ?
O2 Ba1 B4 Ba1 -175.4(2) 4_566 . . 4_565 ?
O2 Ba1 B4 Ba2 13.5(4) 4_566 . . . ?
O2 Ba1 B4 Ba2 169.6(2) . . . . ?
O2 Ba1 B4 O3 -72.6(4) . . . 1_655 ?
O2 Ba1 B4 O3 131.3(4) 4_566 . . 1_655 ?
O2 Ba1 B4 O4 41.9(9) 4_566 . . . ?
O2 Ba1 B4 O4 -162.0(7) . . . . ?
O2 Ba1 B4 O6 -41.4(6) 4_566 . . . ?
O2 Ba1 B4 O6 114.7(5) . . . . ?
O2 Ba1 B4 O10 19.3(5) . . . 4_565 ?
O2 Ba1 B4 O10 -136.8(5) 4_566 . . 4_565 ?
O10 Ba1 O6 Ba2 125.3(2) . . . . ?
O10 Ba1 O6 B3 12.0(6) . . . . ?
O10 Ba1 O6 B4 -135.8(5) . . . . ?
O10 Ba1 O2 Ba1 118.1(3) . . . 4_565 ?
O10 Ba1 O11 Ba2 -118.5(2) . . . . ?
O10 Ba1 O16 N1 108.9(12) . . . . ?
O10 Ba1 B4 Ba1 -92.79(19) . . . 4_565 ?
O10 Ba1 B4 Ba2 96.10(19) . . . . ?
O10 Ba1 B4 O3 -146.1(4) . . . 1_655 ?
O10 Ba1 B4 O4 124.6(7) . . . . ?
O10 Ba1 B4 O6 41.2(5) . . . . ?
O10 Ba1 B4 O10 -54.2(5) . . . 4_565 ?
O11 Ba1 O6 Ba2 41.4(2) . . . . ?
O11 Ba1 O6 B3 -71.9(6) . . . . ?
O11 Ba1 O6 B4 140.4(5) . . . . ?
O11 Ba1 O2 Ba1 79.7(4) . . . 4_565 ?
O11 Ba1 O10 B4 -127.5(5) . . . 4_566 ?
O11 Ba1 O10 B5 13.7(6) . . . . ?
O11 Ba1 O16 N1 99.5(12) . . . . ?
O11 Ba1 B4 Ba1 -167.7(2) . . . 4_565 ?
O11 Ba1 B4 Ba2 21.17(18) . . . . ?
O11 Ba1 B4 O3 139.0(5) . . . 1_655 ?
O11 Ba1 B4 O4 49.6(7) . . . . ?
O11 Ba1 B4 O6 -33.7(4) . . . . ?
O11 Ba1 B4 O10 -129.1(6) . . . 4_565 ?
O11 Ba2 O4 B2 -126.3(5) . . . . ?
O11 Ba2 O4 B4 4.3(5) . . . . ?
O11 Ba2 O5 B1 126.2(6) . . . . ?
O11 Ba2 O5 B3 -43.3(5) . . . . ?
O11 Ba2 O6 Ba1 -44.5(2) . . . . ?
O11 Ba2 O6 B3 89.8(5) . . . . ?
O11 Ba2 O6 B4 -150.2(5) . . . . ?
O11 Ba2 O9 Ba2 160.7(2) . . . 3_666 ?
O11 Ba2 O9 B2 48.6(6) . . . . ?
O11 Ba2 B2 O4 62.4(5) . . . . ?
O11 Ba2 B2 O9 -145.3(5) . . . . ?
O11 Ba2 B2 O1 -43.0(6) . . . 1_655 ?
O11 Ba2 B2 O13 141.0(10) . . . . ?
O11 Ba2 B3 O5 129.8(5) . . . . ?
O11 Ba2 B3 O6 -75.0(4) . . . . ?
O11 Ba2 B3 O7 -160.6(10) . . . 4_565 ?
O11 Ba2 B3 O8 31.8(4) . . . . ?
O11 Ba2 B4 Ba1 -73.7(15) . . . 4_565 ?
O11 Ba2 B4 Ba1 -22.11(19) . . . . ?
O11 Ba2 B4 O3 -73.3(5) . . . 1_655 ?
O11 Ba2 B4 O4 -175.8(5) . . . . ?
O11 Ba2 B4 O6 25.2(4) . . . . ?
O11 Ba2 B4 O10 109.8(9) . . . 4_565 ?
O12 Ba2 O4 B2 -47.0(6) 3_767 . . . ?
O12 Ba2 O4 B2 172.1(5) 1_455 . . . ?
O12 Ba2 O4 B4 -57.3(7) 1_455 . . . ?
O12 Ba2 O4 B4 83.6(6) 3_767 . . . ?
O12 Ba2 O5 B1 62.0(6) 1_455 . . . ?
O12 Ba2 O5 B1 82.1(7) 3_767 . . . ?
O12 Ba2 O5 B3 -87.4(5) 3_767 . . . ?
O12 Ba2 O5 B3 -107.5(5) 1_455 . . . ?
O12 Ba2 O6 Ba1 -85.4(2) 1_455 . . . ?
O12 Ba2 O6 Ba1 -21.6(3) 3_767 . . . ?
O12 Ba2 O6 B3 48.9(5) 1_455 . . . ?
O12 Ba2 O6 B3 112.7(5) 3_767 . . . ?
O12 Ba2 O6 B4 -127.3(4) 3_767 . . . ?
O12 Ba2 O6 B4 168.8(5) 1_455 . . . ?
O12 Ba2 O9 Ba2 -113.6(3) 3_767 . . 3_666 ?
O12 Ba2 O9 Ba2 -53.8(6) 1_455 . . 3_666 ?
O12 Ba2 O9 B2 -165.9(6) 1_455 . . . ?
O12 Ba2 O9 B2 134.3(5) 3_767 . . . ?
O12 Ba2 O11 Ba1 -122.3(3) 3_767 . . . ?
O12 Ba2 O11 Ba1 173.9(3) 1_455 . . . ?
O12 Ba2 B2 O4 150.6(4) 3_767 . . . ?
O12 Ba2 B2 O4 -40(2) 1_455 . . . ?
O12 Ba2 B2 O9 112(2) 1_455 . . . ?
O12 Ba2 B2 O9 -57.1(6) 3_767 . . . ?
O12 Ba2 B2 O1 -146(2) 1_455 . . 1_655 ?
O12 Ba2 B2 O1 45.2(7) 3_767 . . 1_655 ?
O12 Ba2 B2 O13 -130.8(10) 3_767 . . . ?
O12 Ba2 B2 O13 38(3) 1_455 . . . ?
O12 Ba2 B3 O5 70.9(5) 1_455 . . . ?
O12 Ba2 B3 O5 117.3(5) 3_767 . . . ?
O12 Ba2 B3 O6 -134.0(4) 1_455 . . . ?
O12 Ba2 B3 O6 -87.6(5) 3_767 . . . ?
O12 Ba2 B3 O7 140.4(9) 1_455 . . 4_565 ?
O12 Ba2 B3 O7 -173.1(8) 3_767 . . 4_565 ?
O12 Ba2 B3 O8 -27.2(5) 1_455 . . . ?
O12 Ba2 B3 O8 19.3(6) 3_767 . . . ?
O12 Ba2 B4 Ba1 -61.7(3) 1_455 . . . ?
O12 Ba2 B4 Ba1 26.4(4) 3_767 . . . ?
O12 Ba2 B4 Ba1 -113.3(14) 1_455 . . 4_565 ?
O12 Ba2 B4 Ba1 -25.1(16) 3_767 . . 4_565 ?
O12 Ba2 B4 O3 -112.9(5) 1_455 . . 1_655 ?
O12 Ba2 B4 O3 -24.8(6) 3_767 . . 1_655 ?
O12 Ba2 B4 O4 144.6(4) 1_455 . . . ?
O12 Ba2 B4 O4 -127.2(5) 3_767 . . . ?
O12 Ba2 B4 O6 -14.4(6) 1_455 . . . ?
O12 Ba2 B4 O6 73.7(5) 3_767 . . . ?
O12 Ba2 B4 O10 70.2(9) 1_455 . . 4_565 ?
O12 Ba2 B4 O10 158.3(7) 3_767 . . 4_565 ?
O12 N1 O16 Ba1 114.6(11) . . . . ?
O13 Ba2 O4 B2 76.8(5) 3_666 . . . ?
O13 Ba2 O4 B4 -152.6(5) 3_666 . . . ?
O13 Ba2 O5 B1 3.1(6) 3_666 . . . ?
O13 Ba2 O5 B3 -166.4(5) 3_666 . . . ?
O13 Ba2 O6 Ba1 -148.1(3) 3_666 . . . ?
O13 Ba2 O6 B3 -13.8(6) 3_666 . . . ?
O13 Ba2 O6 B4 106.1(5) 3_666 . . . ?
O13 Ba2 O9 Ba2 -38.3(3) 3_666 . . 3_666 ?
O13 Ba2 O9 B2 -150.3(5) 3_666 . . . ?
O13 Ba2 O11 Ba1 -178.21(18) 3_666 . . . ?
O13 Ba2 B2 O4 -118.6(4) 3_666 . . . ?
O13 Ba2 B2 O9 33.7(6) 3_666 . . . ?
O13 Ba2 B2 O1 136.0(5) 3_666 . . 1_655 ?
O13 Ba2 B2 O13 -40.0(12) 3_666 . . . ?
O13 Ba2 B3 O5 16.3(5) 3_666 . . . ?
O13 Ba2 B3 O6 171.5(4) 3_666 . . . ?
O13 Ba2 B3 O7 85.9(9) 3_666 . . 4_565 ?
O13 Ba2 B3 O8 -81.7(5) 3_666 . . . ?
O13 Ba2 B4 Ba1 144.7(13) 3_666 . . 4_565 ?
O13 Ba2 B4 Ba1 -163.7(3) 3_666 . . . ?
O13 Ba2 B4 O3 145.1(4) 3_666 . . 1_655 ?
O13 Ba2 B4 O4 42.6(7) 3_666 . . . ?
O13 Ba2 B4 O6 -116.4(5) 3_666 . . . ?
O13 Ba2 B4 O10 -31.8(11) 3_666 . . 4_565 ?
O15 Ba2 O4 B2 -26.6(5) 3_767 . . . ?
O15 Ba2 O4 B4 103.9(5) 3_767 . . . ?
O15 Ba2 O5 B1 173.6(10) 3_767 . . . ?
O15 Ba2 O5 B3 4.1(12) 3_767 . . . ?
O15 Ba2 O6 Ba1 30.0(3) 3_767 . . . ?
O15 Ba2 O6 B3 164.3(4) 3_767 . . . ?
O15 Ba2 O6 B4 -75.7(5) 3_767 . . . ?
O15 Ba2 O9 Ba2 -126.2(3) 3_767 . . 3_666 ?
O15 Ba2 O9 B2 121.7(5) 3_767 . . . ?
O15 Ba2 O11 Ba1 -85.3(2) 3_767 . . . ?
O15 Ba2 B2 O4 154.6(5) 3_767 . . . ?
O15 Ba2 B2 O9 -53.1(5) 3_767 . . . ?
O15 Ba2 B2 O1 49.1(6) 3_767 . . 1_655 ?
O15 Ba2 B2 O13 -126.9(11) 3_767 . . . ?
O15 Ba2 B3 O5 -178.7(4) 3_767 . . . ?
O15 Ba2 B3 O6 -23.5(6) 3_767 . . . ?
O15 Ba2 B3 O7 -109.1(9) 3_767 . . 4_565 ?
O15 Ba2 B3 O8 83.3(6) 3_767 . . . ?
O15 Ba2 B4 Ba1 17.3(15) 3_767 . . 4_565 ?
O15 Ba2 B4 Ba1 68.9(2) 3_767 . . . ?
O15 Ba2 B4 O3 17.7(6) 3_767 . . 1_655 ?
O15 Ba2 B4 O4 -84.8(5) 3_767 . . . ?
O15 Ba2 B4 O6 116.2(4) 3_767 . . . ?
O15 Ba2 B4 O10 -159.2(8) 3_767 . . 4_565 ?
O15 N1 O16 Ba1 -67.9(15) . . . . ?
O16 Ba1 O6 Ba2 -22.2(2) . . . . ?
O16 Ba1 O6 B3 -135.5(7) . . . . ?
O16 Ba1 O6 B4 76.7(5) . . . . ?
O16 Ba1 O2 Ba1 -28.8(5) . . . 4_565 ?
O16 Ba1 O10 B4 -136.2(5) . . . 4_566 ?
O16 Ba1 O10 B5 5.0(7) . . . . ?
O16 Ba1 O11 Ba2 55.0(3) . . . . ?
O16 Ba1 B4 Ba1 127.3(3) . . . 4_565 ?
O16 Ba1 B4 Ba2 -43.8(2) . . . . ?
O16 Ba1 B4 O3 74.0(5) . . . 1_655 ?
O16 Ba1 B4 O4 -15.3(7) . . . . ?
O16 Ba1 B4 O6 -98.7(5) . . . . ?
O16 Ba1 B4 O10 165.9(6) . . . 4_565 ?
B1 O5 B3 Ba2 -168.9(9) . . . . ?
B1 O5 B3 O6 168.5(7) . . . . ?
B1 O5 B3 O7 48.0(11) . . . 4_565 ?
B1 O5 B3 O8 -69.9(10) . . . . ?
B2 Ba2 O4 B4 130.6(7) . . . . ?
B2 Ba2 O5 B1 -115.3(6) . . . . ?
B2 Ba2 O5 B3 75.2(5) . . . . ?
B2 Ba2 O6 Ba1 100.7(3) . . . . ?
B2 Ba2 O6 B3 -125.0(5) . . . . ?
B2 Ba2 O6 B4 -5.1(5) . . . . ?
B2 Ba2 O9 Ba2 112.1(6) . . . 3_666 ?
B2 Ba2 O11 Ba1 0.7(3) . . . . ?
B2 Ba2 B3 O5 -104.4(5) . . . . ?
B2 Ba2 B3 O6 50.7(4) . . . . ?
B2 Ba2 B3 O7 -34.8(9) . . . 4_565 ?
B2 Ba2 B3 O8 157.6(5) . . . . ?
B2 Ba2 B4 Ba1 126.0(4) . . . . ?
B2 Ba2 B4 Ba1 74.4(15) . . . 4_565 ?
B2 Ba2 B4 O3 74.8(5) . . . 1_655 ?
B2 Ba2 B4 O4 -27.7(4) . . . . ?
B2 Ba2 B4 O6 173.3(6) . . . . ?
B2 Ba2 B4 O10 -102.1(9) . . . 4_565 ?
B2 O4 B4 Ba1 -56.2(10) . . . 4_565 ?
B2 O4 B4 Ba1 72.6(10) . . . . ?
B2 O4 B4 Ba2 109.4(8) . . . . ?
B2 O4 B4 O3 9.8(11) . . . 1_655 ?
B2 O4 B4 O6 128.8(8) . . . . ?
B2 O4 B4 O10 -108.6(9) . . . 4_565 ?
B2 O1 B1 O3 -1.4(13) 1_455 . . . ?
B2 O1 B1 O5 177.5(8) 1_455 . . . ?
B3 O5 B1 O3 16.2(14) . . . . ?
B3 O5 B1 O1 -162.7(8) . . . . ?
B3 O6 B4 Ba1 -95.4(7) . . . 4_565 ?
B3 O6 B4 Ba1 -151.6(8) . . . . ?
B3 O6 B4 Ba2 97.6(6) . . . . ?
B3 O6 B4 O3 -157.9(6) . . . 1_655 ?
B3 O6 B4 O4 80.0(9) . . . . ?
B3 O6 B4 O10 -43.2(9) . . . 4_565 ?
B3 O7 B5 Ba1 154.1(8) 4_566 . . 1_455 ?
B3 O7 B5 O8 171.1(7) 4_566 . . . ?
B3 O7 B5 O10 -11.0(12) 4_566 . . . ?
B3 O8 B5 Ba1 -161.1(10) . . . 1_455 ?
B3 O8 B5 O7 -177.5(8) . . . . ?
B3 O8 B5 O10 4.6(14) . . . . ?
B4 Ba1 O6 Ba2 -99.0(5) . . . . ?
B4 Ba1 O6 B3 147.8(9) . . . . ?
B4 Ba1 O2 Ba1 25.3(2) . . . 4_565 ?
B4 Ba1 O10 B4 154.2(5) . . . 4_566 ?
B4 Ba1 O10 B5 -64.7(6) . . . . ?
B4 Ba1 O11 Ba2 -26.2(2) . . . . ?
B4 Ba1 O16 N1 -177.0(12) . . . . ?
B4 Ba2 O4 B2 -130.6(7) . . . . ?
B4 Ba2 O5 B1 -148.3(7) . . . . ?
B4 Ba2 O5 B3 42.2(5) . . . . ?
B4 Ba2 O6 Ba1 105.7(5) . . . . ?
B4 Ba2 O6 B3 -120.0(6) . . . . ?
B4 Ba2 O9 Ba2 110.9(3) . . . 3_666 ?
B4 Ba2 O9 B2 -1.1(5) . . . . ?
B4 Ba2 O11 Ba1 26.0(2) . . . . ?
B4 Ba2 B2 O4 26.2(4) . . . . ?
B4 Ba2 B2 O9 178.5(7) . . . . ?
B4 Ba2 B2 O1 -79.2(6) . . . 1_655 ?
B4 Ba2 B2 O13 104.7(11) . . . . ?
B4 Ba2 B3 O5 -122.3(6) . . . . ?
B4 Ba2 B3 O6 32.8(4) . . . . ?
B4 Ba2 B3 O7 -52.8(8) . . . 4_565 ?
B4 Ba2 B3 O8 139.6(6) . . . . ?
B4 O3 B1 O5 175.8(7) 1_455 . . . ?
B4 O3 B1 O1 -5.4(12) 1_455 . . . ?
B4 O4 B2 Ba2 -112.2(8) . . . . ?
B4 O4 B2 O9 -135.4(8) . . . . ?
B4 O4 B2 O1 -15.5(12) . . . 1_655 ?
B4 O4 B2 O13 105.9(9) . . . . ?
B4 O6 B3 Ba2 -97.1(6) . . . . ?
B4 O6 B3 O5 -76.7(9) . . . . ?
B4 O6 B3 O7 42.6(9) . . . 4_565 ?
B4 O6 B3 O8 165.5(7) . . . . ?
B4 O10 B5 Ba1 -69(3) 4_566 . . 1_455 ?
B4 O10 B5 O7 11.9(12) 4_566 . . . ?
B4 O10 B5 O8 -170.4(7) 4_566 . . . ?
B5 Ba1 O6 Ba2 -106.7(3) 1_655 . . . ?
B5 Ba1 O6 B3 140.1(6) 1_655 . . . ?
B5 Ba1 O6 B4 -7.7(6) 1_655 . . . ?
B5 Ba1 O2 Ba1 -97.7(3) 1_655 . . 4_565 ?
B5 Ba1 O10 B4 32.0(5) 1_655 . . 4_566 ?
B5 Ba1 O10 B5 173.1(7) 1_655 . . . ?
B5 Ba1 O11 Ba2 94.7(4) 1_655 . . . ?
B5 Ba1 O16 N1 -61.9(12) 1_655 . . . ?
B5 Ba1 B4 Ba1 40.5(3) 1_655 . . 4_565 ?
B5 Ba1 B4 Ba2 -130.6(2) 1_655 . . . ?
B5 Ba1 B4 O3 -12.8(5) 1_655 . . 1_655 ?
B5 Ba1 B4 O4 -102.1(7) 1_655 . . . ?
B5 Ba1 B4 O6 174.5(4) 1_655 . . . ?
B5 Ba1 B4 O10 79.1(6) 1_655 . . 4_565 ?
B5 O8 B3 Ba2 -111.4(9) . . . . ?
B5 O8 B3 O5 -165.8(8) . . . . ?
B5 O8 B3 O6 -47.1(12) . . . . ?
B5 O8 B3 O7 76.5(11) . . . 4_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
