# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_hsj2018031401_0m
_database_code_depnum_ccdc_archive 'CCDC 1864473'
_audit_update_record             
;
2018-08-29 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B10 Ba3 Br2 O17'
_chemical_formula_weight         951.94

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'
Br Br -0.2901 2.4595 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   11.656(10)
_cell_length_b                   6.647(6)
_cell_length_c                   22.485(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.93(2)
_cell_angle_gamma                90.00
_cell_volume                     1698(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1742
_cell_measurement_theta_min      3.59
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    11.678
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5249
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5069
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         27.58
_reflns_number_total             1949
_reflns_number_gt                1668
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0255P)²+16.1622P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1949
_refine_ls_number_parameters     147
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_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 0.11347(3) 0.21938(5) 0.055380(16) 0.00899(12) Uani 1 1 d . . .
Ba2 Ba 0.0000 0.35265(9) 0.2500 0.02655(18) Uani 1 2 d S . .
B1 B 0.4685(5) 1.2211(9) 0.0869(3) 0.0051(12) Uani 1 1 d . . .
B2 B 0.3372(5) 0.9145(9) 0.0730(3) 0.0053(12) Uani 1 1 d U . .
B3 B 0.3880(5) 0.5569(9) 0.1073(3) 0.0049(11) Uani 1 1 d U . .
B4 B 0.1803(5) 0.6781(10) 0.0715(3) 0.0071(12) Uani 1 1 d . . .
B5 B 0.4765(6) 1.3328(9) 0.1907(3) 0.0081(12) Uani 1 1 d . . .
O1 O 0.4166(3) 0.7746(6) 0.09817(18) 0.0067(8) Uani 1 1 d U . .
O2 O 0.2572(3) 0.5307(6) 0.09064(19) 0.0080(8) Uani 1 1 d . . .
O3 O 0.5616(3) 1.1370(6) 0.05825(18) 0.0059(8) Uani 1 1 d . . .
O4 O 0.4461(3) 1.4322(6) 0.07008(17) 0.0041(7) Uani 1 1 d U . .
O5 O 0.2171(3) 0.8636(6) 0.05646(19) 0.0096(8) Uani 1 1 d . . .
O6 O 0.5000 1.2735(8) 0.2500 0.0113(12) Uani 1 2 d S . .
O7 O 0.4968(3) 1.1874(6) 0.15164(18) 0.0078(8) Uani 1 1 d . . .
O8 O 0.3590(3) 1.1050(5) 0.05835(17) 0.0051(8) Uani 1 1 d . . .
O9 O 0.4295(3) 0.5161(6) 0.17248(18) 0.0079(8) Uani 1 1 d . . .
Br1 Br 0.22491(6) 0.08089(13) 0.19457(4) 0.0328(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 O5 2.653(4) 1_545 ?
Ba1 O2 2.669(4) . ?
Ba1 O1 2.704(4) 3_445 ?
Ba1 O4 2.801(4) 3_435 ?
Ba1 O3 2.845(4) 3_445 ?
Ba1 O8 2.894(4) 7_565 ?
Ba1 O4 2.929(4) 7_565 ?
Ba1 O8 2.947(4) 1_545 ?
Ba1 O3 3.044(4) 7_565 ?
Ba1 B4 3.148(7) . ?
Ba1 B1 3.153(7) 7_565 ?
Ba1 Br1 3.242(3) . ?
Ba2 O6 2.798(6) 3_445 ?
Ba2 O9 2.842(4) 4_545 ?
Ba2 O9 2.842(4) 3_445 ?
Ba2 O7 3.131(4) 4_545 ?
Ba2 O7 3.131(4) 3_445 ?
Ba2 B5 3.446(7) 3_445 ?
Ba2 B5 3.446(7) 4_545 ?
Ba2 Br1 3.514(3) 4 ?
Ba2 Br1 3.514(3) 3_455 ?
Ba2 Br1 3.626(2) 2 ?
Ba2 Br1 3.626(2) . ?
B1 O7 1.436(7) . ?
B1 O4 1.462(7) . ?
B1 O3 1.489(7) . ?
B1 O8 1.507(7) . ?
B1 Ba1 3.153(7) 7_565 ?
B2 O1 1.345(7) . ?
B2 O8 1.347(7) . ?
B2 O5 1.407(7) . ?
B2 Ba1 3.256(6) 1_565 ?
B3 O4 1.450(7) 1_545 ?
B3 O9 1.462(7) . ?
B3 O2 1.497(7) . ?
B3 O1 1.509(7) . ?
B3 Ba1 3.288(6) 3 ?
B4 O2 1.332(7) . ?
B4 O5 1.372(7) . ?
B4 O3 1.376(7) 3_445 ?
B5 O6 1.358(7) . ?
B5 O9 1.361(7) 1_565 ?
B5 O7 1.362(8) . ?
B5 Ba2 3.446(7) 3 ?
O1 Ba1 2.704(4) 3 ?
O3 B4 1.376(7) 3 ?
O3 Ba1 2.845(4) 3 ?
O3 Ba1 3.045(4) 7_565 ?
O4 B3 1.449(7) 1_565 ?
O4 Ba1 2.801(4) 3_565 ?
O4 Ba1 2.929(4) 7_565 ?
O5 Ba1 2.653(4) 1_565 ?
O6 B5 1.358(7) 2_655 ?
O6 Ba2 2.798(6) 3 ?
O7 Ba2 3.131(4) 3 ?
O8 Ba1 2.894(4) 7_565 ?
O8 Ba1 2.947(4) 1_565 ?
O9 B5 1.361(7) 1_545 ?
O9 Ba2 2.842(4) 3 ?
Br1 Ba2 3.514(3) 3_545 ?

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
O5 Ba1 O2 115.75(13) 1_545 . ?
O5 Ba1 O1 122.57(12) 1_545 3_445 ?
O2 Ba1 O1 108.37(12) . 3_445 ?
O5 Ba1 O4 73.68(12) 1_545 3_435 ?
O2 Ba1 O4 154.25(12) . 3_435 ?
O1 Ba1 O4 51.81(12) 3_445 3_435 ?
O5 Ba1 O3 165.53(11) 1_545 3_445 ?
O2 Ba1 O3 50.14(12) . 3_445 ?
O1 Ba1 O3 70.00(11) 3_445 3_445 ?
O4 Ba1 O3 120.34(11) 3_435 3_445 ?
O5 Ba1 O8 103.14(12) 1_545 7_565 ?
O2 Ba1 O8 76.31(12) . 7_565 ?
O1 Ba1 O8 122.04(11) 3_445 7_565 ?
O4 Ba1 O8 126.66(11) 3_435 7_565 ?
O3 Ba1 O8 72.10(11) 3_445 7_565 ?
O5 Ba1 O4 73.23(12) 1_545 7_565 ?
O2 Ba1 O4 123.41(11) . 7_565 ?
O1 Ba1 O4 110.62(11) 3_445 7_565 ?
O4 Ba1 O4 81.83(12) 3_435 7_565 ?
O3 Ba1 O4 110.59(11) 3_445 7_565 ?
O8 Ba1 O4 48.46(11) 7_565 7_565 ?
O5 Ba1 O8 48.11(11) 1_545 1_545 ?
O2 Ba1 O8 69.61(12) . 1_545 ?
O1 Ba1 O8 157.49(11) 3_445 1_545 ?
O4 Ba1 O8 121.32(11) 3_435 1_545 ?
O3 Ba1 O8 117.48(10) 3_445 1_545 ?
O8 Ba1 O8 79.91(11) 7_565 1_545 ?
O4 Ba1 O8 87.30(10) 7_565 1_545 ?
O5 Ba1 O3 120.35(12) 1_545 7_565 ?
O2 Ba1 O3 105.33(12) . 7_565 ?
O1 Ba1 O3 78.08(12) 3_445 7_565 ?
O4 Ba1 O3 87.66(11) 3_435 7_565 ?
O3 Ba1 O3 66.86(13) 3_445 7_565 ?
O8 Ba1 O3 46.99(10) 7_565 7_565 ?
O4 Ba1 O3 47.90(11) 7_565 7_565 ?
O8 Ba1 O3 124.39(11) 1_545 7_565 ?
O5 Ba1 B4 139.65(14) 1_545 . ?
O2 Ba1 B4 24.77(14) . . ?
O1 Ba1 B4 92.03(14) 3_445 . ?
O4 Ba1 B4 143.84(14) 3_435 . ?
O3 Ba1 B4 25.92(13) 3_445 . ?
O8 Ba1 B4 68.75(15) 7_565 . ?
O4 Ba1 B4 116.32(14) 7_565 . ?
O8 Ba1 B4 91.91(13) 1_545 . ?
O3 Ba1 B4 83.98(14) 7_565 . ?
O5 Ba1 B1 98.92(14) 1_545 7_565 ?
O2 Ba1 B1 103.40(14) . 7_565 ?
O1 Ba1 B1 104.79(14) 3_445 7_565 ?
O4 Ba1 B1 98.29(13) 3_435 7_565 ?
O3 Ba1 B1 83.27(14) 3_445 7_565 ?
O8 Ba1 B1 28.46(13) 7_565 7_565 ?
O4 Ba1 B1 27.50(13) 7_565 7_565 ?
O8 Ba1 B1 97.34(13) 1_545 7_565 ?
O3 Ba1 B1 27.73(13) 7_565 7_565 ?
B4 Ba1 B1 90.37(17) . 7_565 ?
O5 Ba1 Br1 69.81(10) 1_545 . ?
O2 Ba1 Br1 81.03(10) . . ?
O1 Ba1 Br1 83.32(10) 3_445 . ?
O4 Ba1 Br1 80.31(9) 3_435 . ?
O3 Ba1 Br1 107.25(9) 3_445 . ?
O8 Ba1 Br1 150.23(8) 7_565 . ?
O4 Ba1 Br1 142.15(9) 7_565 . ?
O8 Ba1 Br1 74.20(8) 1_545 . ?
O3 Ba1 Br1 161.38(7) 7_565 . ?
B4 Ba1 Br1 97.38(13) . . ?
B1 Ba1 Br1 168.63(11) 7_565 . ?
O6 Ba2 O9 141.93(8) 3_445 4_545 ?
O6 Ba2 O9 141.92(8) 3_445 3_445 ?
O9 Ba2 O9 76.15(17) 4_545 3_445 ?
O6 Ba2 O7 44.73(8) 3_445 4_545 ?
O9 Ba2 O7 99.79(12) 4_545 4_545 ?
O9 Ba2 O7 161.53(10) 3_445 4_545 ?
O6 Ba2 O7 44.72(8) 3_445 3_445 ?
O9 Ba2 O7 161.53(10) 4_545 3_445 ?
O9 Ba2 O7 99.79(12) 3_445 3_445 ?
O7 Ba2 O7 89.45(16) 4_545 3_445 ?
O6 Ba2 B5 22.16(11) 3_445 3_445 ?
O9 Ba2 B5 162.43(13) 4_545 3_445 ?
O9 Ba2 B5 120.32(15) 3_445 3_445 ?
O7 Ba2 B5 66.58(15) 4_545 3_445 ?
O7 Ba2 B5 23.28(13) 3_445 3_445 ?
O6 Ba2 B5 22.16(11) 3_445 4_545 ?
O9 Ba2 B5 120.32(15) 4_545 4_545 ?
O9 Ba2 B5 162.43(13) 3_445 4_545 ?
O7 Ba2 B5 23.27(13) 4_545 4_545 ?
O7 Ba2 B5 66.58(15) 3_445 4_545 ?
B5 Ba2 B5 44.3(2) 3_445 4_545 ?
O6 Ba2 Br1 64.42(3) 3_445 4 ?
O9 Ba2 Br1 90.38(9) 4_545 4 ?
O9 Ba2 Br1 132.30(8) 3_445 4 ?
O7 Ba2 Br1 64.98(8) 4_545 4 ?
O7 Ba2 Br1 79.01(8) 3_445 4 ?
B5 Ba2 Br1 74.01(11) 3_445 4 ?
B5 Ba2 Br1 58.38(11) 4_545 4 ?
O6 Ba2 Br1 64.42(3) 3_445 3_455 ?
O9 Ba2 Br1 132.30(8) 4_545 3_455 ?
O9 Ba2 Br1 90.38(9) 3_445 3_455 ?
O7 Ba2 Br1 79.01(8) 4_545 3_455 ?
O7 Ba2 Br1 64.98(8) 3_445 3_455 ?
B5 Ba2 Br1 58.38(11) 3_445 3_455 ?
B5 Ba2 Br1 74.02(11) 4_545 3_455 ?
Br1 Ba2 Br1 128.85(6) 4 3_455 ?
O6 Ba2 Br1 119.88(3) 3_445 2 ?
O9 Ba2 Br1 61.91(9) 4_545 2 ?
O9 Ba2 Br1 71.73(9) 3_445 2 ?
O7 Ba2 Br1 90.37(9) 4_545 2 ?
O7 Ba2 Br1 134.54(8) 3_445 2 ?
B5 Ba2 Br1 126.39(11) 3_445 2 ?
B5 Ba2 Br1 109.23(12) 4_545 2 ?
Br1 Ba2 Br1 139.96(5) 4 2 ?
Br1 Ba2 Br1 70.40(6) 3_455 2 ?
O6 Ba2 Br1 119.88(3) 3_445 . ?
O9 Ba2 Br1 71.73(9) 4_545 . ?
O9 Ba2 Br1 61.91(9) 3_445 . ?
O7 Ba2 Br1 134.54(8) 4_545 . ?
O7 Ba2 Br1 90.37(9) 3_445 . ?
B5 Ba2 Br1 109.23(12) 3_445 . ?
B5 Ba2 Br1 126.39(11) 4_545 . ?
Br1 Ba2 Br1 70.40(6) 4 . ?
Br1 Ba2 Br1 139.96(5) 3_455 . ?
Br1 Ba2 Br1 120.25(6) 2 . ?
O7 B1 O4 113.6(5) . . ?
O7 B1 O3 110.9(4) . . ?
O4 B1 O3 110.7(4) . . ?
O7 B1 O8 109.4(4) . . ?
O4 B1 O8 107.2(4) . . ?
O3 B1 O8 104.6(4) . . ?
O7 B1 Ba1 175.4(4) . 7_565 ?
O4 B1 Ba1 67.7(3) . 7_565 ?
O3 B1 Ba1 72.1(3) . 7_565 ?
O8 B1 Ba1 66.2(3) . 7_565 ?
O1 B2 O8 127.1(5) . . ?
O1 B2 O5 119.7(5) . . ?
O8 B2 O5 113.1(5) . . ?
O1 B2 Ba1 159.9(4) . 1_565 ?
O8 B2 Ba1 64.8(3) . 1_565 ?
O5 B2 Ba1 52.8(3) . 1_565 ?
O4 B3 O9 112.3(4) 1_545 . ?
O4 B3 O2 111.7(4) 1_545 . ?
O9 B3 O2 108.6(4) . . ?
O4 B3 O1 108.9(4) 1_545 . ?
O9 B3 O1 106.3(4) . . ?
O2 B3 O1 108.7(4) . . ?
O4 B3 Ba1 57.9(2) 1_545 3 ?
O9 B3 Ba1 107.8(3) . 3 ?
O2 B3 Ba1 143.1(4) . 3 ?
O1 B3 Ba1 54.4(2) . 3 ?
O2 B4 O5 121.1(5) . . ?
O2 B4 O3 119.7(5) . 3_445 ?
O5 B4 O3 118.6(5) . 3_445 ?
O2 B4 Ba1 57.0(3) . . ?
O5 B4 Ba1 157.6(4) . . ?
O3 B4 Ba1 64.6(3) 3_445 . ?
O6 B5 O9 122.3(6) . 1_565 ?
O6 B5 O7 113.7(5) . . ?
O9 B5 O7 123.9(6) 1_565 . ?
O6 B5 Ba2 51.0(3) . 3 ?
O9 B5 Ba2 159.6(4) 1_565 3 ?
O7 B5 Ba2 65.3(3) . 3 ?
B2 O1 B3 124.6(4) . . ?
B2 O1 Ba1 120.2(3) . 3 ?
B3 O1 Ba1 98.6(3) . 3 ?
B4 O2 B3 124.7(4) . . ?
B4 O2 Ba1 98.2(3) . . ?
B3 O2 Ba1 134.5(3) . . ?
B4 O3 B1 128.8(4) 3 . ?
B4 O3 Ba1 89.4(3) 3 3 ?
B1 O3 Ba1 123.7(3) . 3 ?
B4 O3 Ba1 124.9(4) 3 7_565 ?
B1 O3 Ba1 80.2(3) . 7_565 ?
Ba1 O3 Ba1 113.14(13) 3 7_565 ?
B3 O4 B1 118.6(4) 1_565 . ?
B3 O4 Ba1 96.1(3) 1_565 3_565 ?
B1 O4 Ba1 126.6(3) . 3_565 ?
B3 O4 Ba1 135.4(3) 1_565 7_565 ?
B1 O4 Ba1 84.8(3) . 7_565 ?
Ba1 O4 Ba1 98.17(12) 3_565 7_565 ?
B4 O5 B2 119.9(5) . . ?
B4 O5 Ba1 129.5(3) . 1_565 ?
B2 O5 Ba1 102.2(3) . 1_565 ?
B5 O6 B5 146.3(7) . 2_655 ?
B5 O6 Ba2 106.9(4) . 3 ?
B5 O6 Ba2 106.9(4) 2_655 3 ?
B5 O7 B1 120.6(5) . . ?
B5 O7 Ba2 91.4(3) . 3 ?
B1 O7 Ba2 142.2(3) . 3 ?
B2 O8 B1 124.4(4) . . ?
B2 O8 Ba1 131.3(3) . 7_565 ?
B1 O8 Ba1 85.4(3) . 7_565 ?
B2 O8 Ba1 90.7(3) . 1_565 ?
B1 O8 Ba1 127.1(3) . 1_565 ?
Ba1 O8 Ba1 100.09(11) 7_565 1_565 ?
B5 O9 B3 119.3(5) 1_545 . ?
B5 O9 Ba2 118.6(4) 1_545 3 ?
B3 O9 Ba2 117.0(3) . 3 ?
Ba1 Br1 Ba2 126.99(3) . 3_545 ?
Ba1 Br1 Ba2 91.49(5) . . ?
Ba2 Br1 Ba2 139.96(5) 3_545 . ?

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
O5 Ba1 B4 O2 -18.3(5) 1_545 . . . ?
O1 Ba1 B4 O2 132.5(3) 3_445 . . . ?
O4 Ba1 B4 O2 132.7(3) 3_435 . . . ?
O3 Ba1 B4 O2 163.7(6) 3_445 . . . ?
O8 Ba1 B4 O2 -103.7(4) 7_565 . . . ?
O4 Ba1 B4 O2 -113.2(3) 7_565 . . . ?
O8 Ba1 B4 O2 -25.3(4) 1_545 . . . ?
O3 Ba1 B4 O2 -149.7(3) 7_565 . . . ?
B1 Ba1 B4 O2 -122.6(3) 7_565 . . . ?
Br1 Ba1 B4 O2 49.0(3) . . . . ?
O5 Ba1 B4 O5 74.0(11) 1_545 . . . ?
O2 Ba1 B4 O5 92.3(11) . . . . ?
O1 Ba1 B4 O5 -135.1(10) 3_445 . . . ?
O4 Ba1 B4 O5 -135.0(9) 3_435 . . . ?
O3 Ba1 B4 O5 -104.0(11) 3_445 . . . ?
O8 Ba1 B4 O5 -11.4(10) 7_565 . . . ?
O4 Ba1 B4 O5 -20.9(11) 7_565 . . . ?
O8 Ba1 B4 O5 67.0(10) 1_545 . . . ?
O3 Ba1 B4 O5 -57.4(10) 7_565 . . . ?
B1 Ba1 B4 O5 -30.3(10) 7_565 . . . ?
Br1 Ba1 B4 O5 141.3(10) . . . . ?
O5 Ba1 B4 O3 178.0(3) 1_545 . . 3_445 ?
O2 Ba1 B4 O3 -163.7(6) . . . 3_445 ?
O1 Ba1 B4 O3 -31.2(3) 3_445 . . 3_445 ?
O4 Ba1 B4 O3 -31.0(5) 3_435 . . 3_445 ?
O8 Ba1 B4 O3 92.6(3) 7_565 . . 3_445 ?
O4 Ba1 B4 O3 83.1(3) 7_565 . . 3_445 ?
O8 Ba1 B4 O3 171.0(3) 1_545 . . 3_445 ?
O3 Ba1 B4 O3 46.6(3) 7_565 . . 3_445 ?
B1 Ba1 B4 O3 73.7(3) 7_565 . . 3_445 ?
Br1 Ba1 B4 O3 -114.7(3) . . . 3_445 ?
O8 B2 O1 B3 -173.0(5) . . . . ?
O5 B2 O1 B3 3.7(8) . . . . ?
Ba1 B2 O1 B3 65.9(13) 1_565 . . . ?
O8 B2 O1 Ba1 -45.3(8) . . . 3 ?
O5 B2 O1 Ba1 131.5(4) . . . 3 ?
Ba1 B2 O1 Ba1 -166.4(9) 1_565 . . 3 ?
O4 B3 O1 B2 115.5(5) 1_545 . . . ?
O9 B3 O1 B2 -123.2(5) . . . . ?
O2 B3 O1 B2 -6.4(7) . . . . ?
Ba1 B3 O1 B2 136.3(5) 3 . . . ?
O4 B3 O1 Ba1 -20.8(4) 1_545 . . 3 ?
O9 B3 O1 Ba1 100.5(4) . . . 3 ?
O2 B3 O1 Ba1 -142.7(4) . . . 3 ?
O5 B4 O2 B3 10.3(9) . . . . ?
O3 B4 O2 B3 -179.1(5) 3_445 . . . ?
Ba1 B4 O2 B3 163.9(6) . . . . ?
O5 B4 O2 Ba1 -153.6(5) . . . . ?
O3 B4 O2 Ba1 17.0(6) 3_445 . . . ?
O4 B3 O2 B4 -120.8(6) 1_545 . . . ?
O9 B3 O2 B4 114.7(6) . . . . ?
O1 B3 O2 B4 -0.6(7) . . . . ?
Ba1 B3 O2 B4 -55.7(8) 3 . . . ?
O4 B3 O2 Ba1 36.6(7) 1_545 . . . ?
O9 B3 O2 Ba1 -87.8(5) . . . . ?
O1 B3 O2 Ba1 156.8(3) . . . . ?
Ba1 B3 O2 Ba1 101.7(6) 3 . . . ?
O5 Ba1 O2 B4 166.9(3) 1_545 . . . ?
O1 Ba1 O2 B4 -50.9(4) 3_445 . . . ?
O4 Ba1 O2 B4 -86.7(4) 3_435 . . . ?
O3 Ba1 O2 B4 -9.2(3) 3_445 . . . ?
O8 Ba1 O2 B4 68.7(4) 7_565 . . . ?
O4 Ba1 O2 B4 80.7(4) 7_565 . . . ?
O8 Ba1 O2 B4 152.9(4) 1_545 . . . ?
O3 Ba1 O2 B4 31.4(4) 7_565 . . . ?
B1 Ba1 O2 B4 60.0(4) 7_565 . . . ?
Br1 Ba1 O2 B4 -130.7(4) . . . . ?
O5 Ba1 O2 B3 5.5(5) 1_545 . . . ?
O1 Ba1 O2 B3 147.7(5) 3_445 . . . ?
O4 Ba1 O2 B3 111.9(5) 3_435 . . . ?
O3 Ba1 O2 B3 -170.6(5) 3_445 . . . ?
O8 Ba1 O2 B3 -92.7(5) 7_565 . . . ?
O4 Ba1 O2 B3 -80.7(5) 7_565 . . . ?
O8 Ba1 O2 B3 -8.5(4) 1_545 . . . ?
O3 Ba1 O2 B3 -130.0(5) 7_565 . . . ?
B4 Ba1 O2 B3 -161.4(7) . . . . ?
B1 Ba1 O2 B3 -101.4(5) 7_565 . . . ?
Br1 Ba1 O2 B3 67.9(5) . . . . ?
O7 B1 O3 B4 -56.4(7) . . . 3 ?
O4 B1 O3 B4 70.5(7) . . . 3 ?
O8 B1 O3 B4 -174.3(5) . . . 3 ?
Ba1 B1 O3 B4 127.3(6) 7_565 . . 3 ?
O7 B1 O3 Ba1 65.0(5) . . . 3 ?
O4 B1 O3 Ba1 -168.1(3) . . . 3 ?
O8 B1 O3 Ba1 -52.9(5) . . . 3 ?
Ba1 B1 O3 Ba1 -111.3(3) 7_565 . . 3 ?
O7 B1 O3 Ba1 176.3(4) . . . 7_565 ?
O4 B1 O3 Ba1 -56.7(4) . . . 7_565 ?
O8 B1 O3 Ba1 58.4(3) . . . 7_565 ?
O7 B1 O4 B3 -35.3(6) . . . 1_565 ?
O3 B1 O4 B3 -160.8(4) . . . 1_565 ?
O8 B1 O4 B3 85.7(5) . . . 1_565 ?
Ba1 B1 O4 B3 139.9(4) 7_565 . . 1_565 ?
O7 B1 O4 Ba1 88.4(5) . . . 3_565 ?
O3 B1 O4 Ba1 -37.0(6) . . . 3_565 ?
O8 B1 O4 Ba1 -150.6(3) . . . 3_565 ?
Ba1 B1 O4 Ba1 -96.3(3) 7_565 . . 3_565 ?
O7 B1 O4 Ba1 -175.2(4) . . . 7_565 ?
O3 B1 O4 Ba1 59.3(4) . . . 7_565 ?
O8 B1 O4 Ba1 -54.3(4) . . . 7_565 ?
O2 B4 O5 B2 -13.4(8) . . . . ?
O3 B4 O5 B2 175.9(5) 3_445 . . . ?
Ba1 B4 O5 B2 -91.6(11) . . . . ?
O2 B4 O5 Ba1 -155.7(4) . . . 1_565 ?
O3 B4 O5 Ba1 33.6(8) 3_445 . . 1_565 ?
Ba1 B4 O5 Ba1 126.2(9) . . . 1_565 ?
O1 B2 O5 B4 6.4(8) . . . . ?
O8 B2 O5 B4 -176.4(5) . . . . ?
Ba1 B2 O5 B4 -151.1(6) 1_565 . . . ?
O1 B2 O5 Ba1 157.6(5) . . . 1_565 ?
O8 B2 O5 Ba1 -25.2(5) . . . 1_565 ?
O9 B5 O6 B5 -23.8(5) 1_565 . . 2_655 ?
O7 B5 O6 B5 160.5(5) . . . 2_655 ?
Ba2 B5 O6 B5 180.000(6) 3 . . 2_655 ?
O9 B5 O6 Ba2 156.2(5) 1_565 . . 3 ?
O7 B5 O6 Ba2 -19.5(5) . . . 3 ?
O6 B5 O7 B1 175.6(4) . . . . ?
O9 B5 O7 B1 -0.1(8) 1_565 . . . ?
Ba2 B5 O7 B1 159.0(5) 3 . . . ?
O6 B5 O7 Ba2 16.6(4) . . . 3 ?
O9 B5 O7 Ba2 -159.1(5) 1_565 . . 3 ?
O4 B1 O7 B5 14.3(7) . . . . ?
O3 B1 O7 B5 139.7(5) . . . . ?
O8 B1 O7 B5 -105.4(6) . . . . ?
Ba1 B1 O7 B5 -91(5) 7_565 . . . ?
O4 B1 O7 Ba2 158.5(3) . . . 3 ?
O3 B1 O7 Ba2 -76.2(6) . . . 3 ?
O8 B1 O7 Ba2 38.8(7) . . . 3 ?
Ba1 B1 O7 Ba2 53(5) 7_565 . . 3 ?
O1 B2 O8 B1 -23.3(9) . . . . ?
O5 B2 O8 B1 159.8(5) . . . . ?
Ba1 B2 O8 B1 137.7(5) 1_565 . . . ?
O1 B2 O8 Ba1 94.8(7) . . . 7_565 ?
O5 B2 O8 Ba1 -82.1(6) . . . 7_565 ?
Ba1 B2 O8 Ba1 -104.1(3) 1_565 . . 7_565 ?
O1 B2 O8 Ba1 -161.0(6) . . . 1_565 ?
O5 B2 O8 Ba1 22.0(5) . . . 1_565 ?
O7 B1 O8 B2 -42.9(7) . . . . ?
O4 B1 O8 B2 -166.5(5) . . . . ?
O3 B1 O8 B2 75.9(6) . . . . ?
Ba1 B1 O8 B2 138.3(5) 7_565 . . . ?
O7 B1 O8 Ba1 178.7(4) . . . 7_565 ?
O4 B1 O8 Ba1 55.2(4) . . . 7_565 ?
O3 B1 O8 Ba1 -62.4(4) . . . 7_565 ?
O7 B1 O8 Ba1 79.6(5) . . . 1_565 ?
O4 B1 O8 Ba1 -44.0(6) . . . 1_565 ?
O3 B1 O8 Ba1 -161.6(3) . . . 1_565 ?
Ba1 B1 O8 Ba1 -99.1(3) 7_565 . . 1_565 ?
O4 B3 O9 B5 -24.8(7) 1_545 . . 1_545 ?
O2 B3 O9 B5 99.3(5) . . . 1_545 ?
O1 B3 O9 B5 -143.8(5) . . . 1_545 ?
Ba1 B3 O9 B5 -86.7(5) 3 . . 1_545 ?
O4 B3 O9 Ba2 129.4(4) 1_545 . . 3 ?
O2 B3 O9 Ba2 -106.4(4) . . . 3 ?
O1 B3 O9 Ba2 10.4(5) . . . 3 ?
Ba1 B3 O9 Ba2 67.6(3) 3 . . 3 ?
O5 Ba1 Br1 Ba2 41.93(9) 1_545 . . 3_545 ?
O2 Ba1 Br1 Ba2 -79.85(10) . . . 3_545 ?
O1 Ba1 Br1 Ba2 170.29(9) 3_445 . . 3_545 ?
O4 Ba1 Br1 Ba2 117.98(10) 3_435 . . 3_545 ?
O3 Ba1 Br1 Ba2 -123.10(8) 3_445 . . 3_545 ?
O8 Ba1 Br1 Ba2 -39.16(17) 7_565 . . 3_545 ?
O4 Ba1 Br1 Ba2 55.01(12) 7_565 . . 3_545 ?
O8 Ba1 Br1 Ba2 -8.63(8) 1_545 . . 3_545 ?
O3 Ba1 Br1 Ba2 168.4(2) 7_565 . . 3_545 ?
B4 Ba1 Br1 Ba2 -98.52(12) . . . 3_545 ?
B1 Ba1 Br1 Ba2 34.1(5) 7_565 . . 3_545 ?
O5 Ba1 Br1 Ba2 -149.98(9) 1_545 . . . ?
O2 Ba1 Br1 Ba2 88.24(10) . . . . ?
O1 Ba1 Br1 Ba2 -21.63(8) 3_445 . . . ?
O4 Ba1 Br1 Ba2 -73.93(10) 3_435 . . . ?
O3 Ba1 Br1 Ba2 44.98(8) 3_445 . . . ?
O8 Ba1 Br1 Ba2 128.93(16) 7_565 . . . ?
O4 Ba1 Br1 Ba2 -136.90(11) 7_565 . . . ?
O8 Ba1 Br1 Ba2 159.46(8) 1_545 . . . ?
O3 Ba1 Br1 Ba2 -23.5(2) 7_565 . . . ?
B4 Ba1 Br1 Ba2 69.56(12) . . . . ?
B1 Ba1 Br1 Ba2 -157.8(5) 7_565 . . . ?
O6 Ba2 Br1 Ba1 -69.97(3) 3_445 . . . ?
O9 Ba2 Br1 Ba1 150.00(8) 4_545 . . . ?
O9 Ba2 Br1 Ba1 66.29(10) 3_445 . . . ?
O7 Ba2 Br1 Ba1 -124.22(11) 4_545 . . . ?
O7 Ba2 Br1 Ba1 -34.63(8) 3_445 . . . ?
B5 Ba2 Br1 Ba1 -48.53(12) 3_445 . . . ?
B5 Ba2 Br1 Ba1 -95.35(14) 4_545 . . . ?
Br1 Ba2 Br1 Ba1 -112.82(4) 4 . . . ?
Br1 Ba2 Br1 Ba1 14.85(6) 3_455 . . . ?
Br1 Ba2 Br1 Ba1 110.03(3) 2 . . . ?
O6 Ba2 Br1 Ba2 95.18(5) 3_445 . . 3_545 ?
O9 Ba2 Br1 Ba2 -44.85(10) 4_545 . . 3_545 ?
O9 Ba2 Br1 Ba2 -128.56(10) 3_445 . . 3_545 ?
O7 Ba2 Br1 Ba2 40.93(12) 4_545 . . 3_545 ?
O7 Ba2 Br1 Ba2 130.52(9) 3_445 . . 3_545 ?
B5 Ba2 Br1 Ba2 116.62(13) 3_445 . . 3_545 ?
B5 Ba2 Br1 Ba2 69.79(15) 4_545 . . 3_545 ?
Br1 Ba2 Br1 Ba2 52.33(6) 4 . . 3_545 ?
Br1 Ba2 Br1 Ba2 180.000(2) 3_455 . . 3_545 ?
Br1 Ba2 Br1 Ba2 -84.82(5) 2 . . 3_545 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.987
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.234
