# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
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data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B3 Ba7 Cl O13 Si'
_chemical_formula_weight         1265.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   11.195(4)
_cell_length_b                   11.195(4)
_cell_length_c                   7.263(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     788.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1084
_exptl_absorpt_coefficient_mu    17.501
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4668
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         27.65
_reflns_number_total             652
_reflns_number_gt                630
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0280P)²+9.3065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(10)
_refine_ls_number_reflns         652
_refine_ls_number_parameters     63
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.005
_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 0.28276(7) 0.14138(4) 0.52770(10) 0.0151(2) Uani 1 2 d SU . .
Ba2 Ba 0.47376(4) 0.52624(4) 0.37312(12) 0.0184(2) Uani 1 2 d SU . .
Ba3 Ba 0.6667 0.3333 0.2412(2) 0.0159(3) Uani 1 6 d SU . .
Cl1 Cl 0.0000 0.0000 0.7465(8) 0.0174(8) Uani 1 6 d SU . .
B1 B 0.8178(8) 0.6355(17) 0.088(2) 0.0176(19) Uani 1 2 d SU . .
Si1 Si 0.6667 0.3333 0.6421(13) 0.0322(11) Uani 1 6 d SU . .
O1 O 0.6971(7) 0.6020(8) 0.1722(10) 0.0205(14) Uani 1 1 d U . .
O2 O 0.6667 0.3333 -0.135(3) 0.0193(12) Uani 1 6 d SU . .
O3 O 0.3107(11) 0.1553(5) 0.9110(15) 0.0230(17) Uani 1 2 d SU . .
O4A O 0.5912(16) 0.182(3) 0.569(5) 0.014(2) Uani 0.34(7) 2 d SPU A 1
O4B O 0.546(3) 0.181(2) 0.557(3) 0.013(5) Uani 0.33(3) 1 d PU . 2


_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 O4B 2.76(4) 9 ?
Ba1 O4B 2.76(4) . ?
Ba1 O3 2.797(11) . ?
Ba1 O1 2.959(8) 4_665 ?
Ba1 O1 2.959(8) 12_655 ?
Ba1 O3 3.008(7) 6_554 ?
Ba1 O3 3.008(7) 5_554 ?
Ba1 O1 3.044(7) 7_665 ?
Ba1 O1 3.044(7) 2_655 ?
Ba1 Cl1 3.169(3) . ?
Ba1 B1 3.241(11) 4_665 ?
Ba1 B1 3.241(11) 6_545 ?
Ba2 O4A 2.54(3) 6_554 ?
Ba2 O1 2.642(7) 7_665 ?
Ba2 O1 2.642(7) . ?
Ba2 O4B 2.66(2) 6_554 ?
Ba2 O4B 2.66(2) 12_664 ?
Ba2 O4B 2.68(2) 3_665 ?
Ba2 O4B 2.68(2) 9 ?
Ba2 O4A 2.68(3) 3_665 ?
Ba2 O2 2.7235(14) 4_665 ?
Ba2 O1 2.773(7) 10 ?
Ba2 O1 2.773(7) 4_665 ?
Ba2 O3 3.163(7) 4_664 ?
Ba3 O2 2.73(2) . ?
Ba3 O4B 2.78(2) 2_655 ?
Ba3 O4B 2.78(2) 7_665 ?
Ba3 O4B 2.78(2) 8_655 ?
Ba3 O4B 2.78(2) . ?
Ba3 O4B 2.78(2) 3_665 ?
Ba3 O4B 2.78(2) 9 ?
Ba3 O4A 2.79(3) 2_655 ?
Ba3 O4A 2.79(3) . ?
Ba3 O4A 2.79(3) 3_665 ?
Ba3 O1 2.897(8) 9 ?
Ba3 O1 2.897(8) 3_665 ?
Cl1 Ba1 3.169(3) 3 ?
Cl1 Ba1 3.169(3) 2 ?
Cl1 Ba1 3.419(4) 6 ?
Cl1 Ba1 3.419(4) 5 ?
Cl1 Ba1 3.419(4) 4 ?
B1 O1 1.355(11) 8_655 ?
B1 O1 1.355(11) . ?
B1 O3 1.38(2) 3_664 ?
B1 Ba2 3.232(11) 4_664 ?
B1 Ba2 3.232(11) 6_654 ?
B1 Ba1 3.241(11) 4_664 ?
B1 Ba1 3.241(11) 5_664 ?
B1 Ba1 3.293(17) 3_665 ?
Si1 O4A 1.56(3) . ?
Si1 O4A 1.56(3) 2_655 ?
Si1 O4A 1.56(3) 3_665 ?
Si1 O2 1.62(2) 1_556 ?
Si1 O4B 1.68(2) 8_655 ?
Si1 O4B 1.68(2) 2_655 ?
Si1 O4B 1.68(2) . ?
Si1 O4B 1.68(2) 7_665 ?
Si1 O4B 1.68(2) 9 ?
Si1 O4B 1.68(2) 3_665 ?
Si1 Ba2 3.198(5) 6_655 ?
Si1 Ba2 3.198(5) 5 ?
O1 Ba2 2.773(7) 4_664 ?
O1 Ba1 2.959(8) 4_664 ?
O1 Ba1 3.044(7) 3_665 ?
O2 Si1 1.62(2) 1_554 ?
O2 Ba2 2.7235(14) 6_654 ?
O2 Ba2 2.7235(14) 5_554 ?
O2 Ba2 2.7235(14) 4_664 ?
O3 B1 1.38(2) 2_656 ?
O3 Ba1 3.008(7) 5 ?
O3 Ba1 3.008(7) 6 ?
O3 Ba2 3.163(7) 4_665 ?
O3 Ba2 3.163(7) 5 ?
O4A Ba2 2.54(3) 5 ?
O4A Ba2 2.68(3) 2_655 ?
O4A Ba1 3.262(5) 2_655 ?
O4B O4B 1.00(7) 8_655 ?
O4B Ba2 2.66(2) 5 ?
O4B Ba2 2.68(2) 2_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
O4B Ba1 O4B 43.8(9) 9 . ?
O4B Ba1 O3 80.4(5) 9 . ?
O4B Ba1 O3 80.4(5) . . ?
O4B Ba1 O1 64.1(5) 9 4_665 ?
O4B Ba1 O1 105.0(5) . 4_665 ?
O3 Ba1 O1 68.94(13) . 4_665 ?
O4B Ba1 O1 105.0(5) 9 12_655 ?
O4B Ba1 O1 64.1(5) . 12_655 ?
O3 Ba1 O1 68.94(13) . 12_655 ?
O1 Ba1 O1 137.7(3) 4_665 12_655 ?
O4B Ba1 O3 94.5(5) 9 6_554 ?
O4B Ba1 O3 136.5(5) . 6_554 ?
O3 Ba1 O3 108.7(2) . 6_554 ?
O1 Ba1 O3 47.0(2) 4_665 6_554 ?
O1 Ba1 O3 159.4(2) 12_655 6_554 ?
O4B Ba1 O3 136.5(5) 9 5_554 ?
O4B Ba1 O3 94.5(5) . 5_554 ?
O3 Ba1 O3 108.7(2) . 5_554 ?
O1 Ba1 O3 159.4(2) 4_665 5_554 ?
O1 Ba1 O3 47.0(2) 12_655 5_554 ?
O3 Ba1 O3 120.3(4) 6_554 5_554 ?
O4B Ba1 O1 65.4(5) 9 7_665 ?
O4B Ba1 O1 82.5(5) . 7_665 ?
O3 Ba1 O1 144.0(2) . 7_665 ?
O1 Ba1 O1 85.42(17) 4_665 7_665 ?
O1 Ba1 O1 129.3(2) 12_655 7_665 ?
O3 Ba1 O1 65.2(2) 6_554 7_665 ?
O3 Ba1 O1 104.1(2) 5_554 7_665 ?
O4B Ba1 O1 82.5(5) 9 2_655 ?
O4B Ba1 O1 65.4(5) . 2_655 ?
O3 Ba1 O1 144.0(2) . 2_655 ?
O1 Ba1 O1 129.3(2) 4_665 2_655 ?
O1 Ba1 O1 85.42(17) 12_655 2_655 ?
O3 Ba1 O1 104.1(2) 6_554 2_655 ?
O3 Ba1 O1 65.2(2) 5_554 2_655 ?
O1 Ba1 O1 44.9(3) 7_665 2_655 ?
O4B Ba1 Cl1 139.5(5) 9 . ?
O4B Ba1 Cl1 139.5(5) . . ?
O3 Ba1 Cl1 65.5(2) . . ?
O1 Ba1 Cl1 83.07(14) 4_665 . ?
O1 Ba1 Cl1 83.07(14) 12_655 . ?
O3 Ba1 Cl1 77.64(17) 6_554 . ?
O3 Ba1 Cl1 77.64(17) 5_554 . ?
O1 Ba1 Cl1 137.96(16) 7_665 . ?
O1 Ba1 Cl1 137.96(16) 2_655 . ?
O4B Ba1 B1 85.1(5) 9 4_665 ?
O4B Ba1 B1 128.3(5) . 4_665 ?
O3 Ba1 B1 84.0(3) . 4_665 ?
O1 Ba1 B1 24.7(3) 4_665 4_665 ?
O1 Ba1 B1 148.5(3) 12_655 4_665 ?
O3 Ba1 B1 25.2(4) 6_554 4_665 ?
O3 Ba1 B1 137.1(3) 5_554 4_665 ?
O1 Ba1 B1 82.1(3) 7_665 4_665 ?
O1 Ba1 B1 125.8(3) 2_655 4_665 ?
Cl1 Ba1 B1 70.9(2) . 4_665 ?
O4B Ba1 B1 128.3(5) 9 6_545 ?
O4B Ba1 B1 85.1(5) . 6_545 ?
O3 Ba1 B1 84.0(3) . 6_545 ?
O1 Ba1 B1 148.5(3) 4_665 6_545 ?
O1 Ba1 B1 24.7(3) 12_655 6_545 ?
O3 Ba1 B1 137.1(3) 6_554 6_545 ?
O3 Ba1 B1 25.2(4) 5_554 6_545 ?
O1 Ba1 B1 125.8(3) 7_665 6_545 ?
O1 Ba1 B1 82.1(3) 2_655 6_545 ?
Cl1 Ba1 B1 70.9(2) . 6_545 ?
B1 Ba1 B1 141.5(5) 4_665 6_545 ?
O4A Ba2 O1 77.8(6) 6_554 7_665 ?
O4A Ba2 O1 77.8(6) 6_554 . ?
O1 Ba2 O1 78.7(3) 7_665 . ?
O4A Ba2 O4B 10.9(8) 6_554 6_554 ?
O1 Ba2 O4B 70.0(6) 7_665 6_554 ?
O1 Ba2 O4B 84.1(6) . 6_554 ?
O4A Ba2 O4B 10.9(8) 6_554 12_664 ?
O1 Ba2 O4B 84.1(6) 7_665 12_664 ?
O1 Ba2 O4B 70.0(6) . 12_664 ?
O4B Ba2 O4B 21.8(16) 6_554 12_664 ?
O4A Ba2 O4B 148.5(9) 6_554 3_665 ?
O1 Ba2 O4B 86.4(7) 7_665 3_665 ?
O1 Ba2 O4B 72.5(6) . 3_665 ?
O4B Ba2 O4B 149.6(7) 6_554 3_665 ?
O4B Ba2 O4B 142.4(11) 12_664 3_665 ?
O4A Ba2 O4B 148.5(9) 6_554 9 ?
O1 Ba2 O4B 72.5(6) 7_665 9 ?
O1 Ba2 O4B 86.4(7) . 9 ?
O4B Ba2 O4B 142.4(11) 6_554 9 ?
O4B Ba2 O4B 149.6(7) 12_664 9 ?
O4B Ba2 O4B 21.6(16) 3_665 9 ?
O4A Ba2 O4A 151.7(10) 6_554 3_665 ?
O1 Ba2 O4A 80.4(5) 7_665 3_665 ?
O1 Ba2 O4A 80.4(5) . 3_665 ?
O4B Ba2 O4A 148.7(9) 6_554 3_665 ?
O4B Ba2 O4A 148.7(9) 12_664 3_665 ?
O4B Ba2 O4A 10.9(8) 3_665 3_665 ?
O4B Ba2 O4A 10.9(8) 9 3_665 ?
O4A Ba2 O2 59.1(8) 6_554 4_665 ?
O1 Ba2 O2 122.0(3) 7_665 4_665 ?
O1 Ba2 O2 122.0(3) . 4_665 ?
O4B Ba2 O2 60.9(6) 6_554 4_665 ?
O4B Ba2 O2 60.9(6) 12_664 4_665 ?
O4B Ba2 O2 148.8(7) 3_665 4_665 ?
O4B Ba2 O2 148.8(7) 9 4_665 ?
O4A Ba2 O2 149.2(8) 3_665 4_665 ?
O4A Ba2 O1 127.3(5) 6_554 10 ?
O1 Ba2 O1 153.62(16) 7_665 10 ?
O1 Ba2 O1 97.5(2) . 10 ?
O4B Ba2 O1 136.1(7) 6_554 10 ?
O4B Ba2 O1 119.5(7) 12_664 10 ?
O4B Ba2 O1 67.7(6) 3_665 10 ?
O4B Ba2 O1 81.2(6) 9 10 ?
O4A Ba2 O1 73.2(5) 3_665 10 ?
O2 Ba2 O1 82.4(4) 4_665 10 ?
O4A Ba2 O1 127.3(5) 6_554 4_665 ?
O1 Ba2 O1 97.5(2) 7_665 4_665 ?
O1 Ba2 O1 153.62(16) . 4_665 ?
O4B Ba2 O1 119.5(7) 6_554 4_665 ?
O4B Ba2 O1 136.1(7) 12_664 4_665 ?
O4B Ba2 O1 81.2(6) 3_665 4_665 ?
O4B Ba2 O1 67.7(6) 9 4_665 ?
O4A Ba2 O1 73.2(5) 3_665 4_665 ?
O2 Ba2 O1 82.4(4) 4_665 4_665 ?
O1 Ba2 O1 74.3(3) 10 4_665 ?
O4A Ba2 O3 85.4(3) 6_554 4_664 ?
O1 Ba2 O3 144.9(2) 7_665 4_664 ?
O1 Ba2 O3 67.7(2) . 4_664 ?
O4B Ba2 O3 96.1(8) 6_554 4_664 ?
O4B Ba2 O3 75.5(8) 12_664 4_664 ?
O4B Ba2 O3 92.6(8) 3_665 4_664 ?
O4B Ba2 O3 113.6(8) 9 4_664 ?
O4A Ba2 O3 102.8(2) 3_665 4_664 ?
O2 Ba2 O3 71.73(15) 4_665 4_664 ?
O1 Ba2 O3 46.7(3) 10 4_664 ?
O1 Ba2 O3 117.1(3) 4_665 4_664 ?
O2 Ba3 O4B 145.8(5) . 2_655 ?
O2 Ba3 O4B 145.8(5) . 7_665 ?
O4B Ba3 O4B 20.8(15) 2_655 7_665 ?
O2 Ba3 O4B 145.8(5) . 8_655 ?
O4B Ba3 O4B 43.5(11) 2_655 8_655 ?
O4B Ba3 O4B 58.3(8) 7_665 8_655 ?
O2 Ba3 O4B 145.8(5) . . ?
O4B Ba3 O4B 58.3(8) 2_655 . ?
O4B Ba3 O4B 66.9(11) 7_665 . ?
O4B Ba3 O4B 20.8(15) 8_655 . ?
O2 Ba3 O4B 145.8(5) . 3_665 ?
O4B Ba3 O4B 58.3(8) 2_655 3_665 ?
O4B Ba3 O4B 43.5(11) 7_665 3_665 ?
O4B Ba3 O4B 66.9(11) 8_655 3_665 ?
O4B Ba3 O4B 58.3(8) . 3_665 ?
O2 Ba3 O4B 145.8(5) . 9 ?
O4B Ba3 O4B 66.9(11) 2_655 9 ?
O4B Ba3 O4B 58.3(8) 7_665 9 ?
O4B Ba3 O4B 58.3(8) 8_655 9 ?
O4B Ba3 O4B 43.5(11) . 9 ?
O4B Ba3 O4B 20.8(15) 3_665 9 ?
O2 Ba3 O4A 148.4(7) . 2_655 ?
O4B Ba3 O4A 10.5(7) 2_655 2_655 ?
O4B Ba3 O4A 10.5(7) 7_665 2_655 ?
O4B Ba3 O4A 49.7(4) 8_655 2_655 ?
O4B Ba3 O4A 61.1(8) . 2_655 ?
O4B Ba3 O4A 49.7(4) 3_665 2_655 ?
O4B Ba3 O4A 61.1(8) 9 2_655 ?
O2 Ba3 O4A 148.4(7) . . ?
O4B Ba3 O4A 49.7(4) 2_655 . ?
O4B Ba3 O4A 61.1(8) 7_665 . ?
O4B Ba3 O4A 10.5(7) 8_655 . ?
O4B Ba3 O4A 10.5(7) . . ?
O4B Ba3 O4A 61.1(8) 3_665 . ?
O4B Ba3 O4A 49.7(4) 9 . ?
O4A Ba3 O4A 53.9(11) 2_655 . ?
O2 Ba3 O4A 148.4(7) . 3_665 ?
O4B Ba3 O4A 61.1(8) 2_655 3_665 ?
O4B Ba3 O4A 49.7(4) 7_665 3_665 ?
O4B Ba3 O4A 61.1(8) 8_655 3_665 ?
O4B Ba3 O4A 49.7(4) . 3_665 ?
O4B Ba3 O4A 10.5(7) 3_665 3_665 ?
O4B Ba3 O4A 10.5(7) 9 3_665 ?
O4A Ba3 O4A 53.9(11) 2_655 3_665 ?
O4A Ba3 O4A 53.9(11) . 3_665 ?
O2 Ba3 O1 80.04(14) . 9 ?
O4B Ba3 O1 84.9(8) 2_655 9 ?
O4B Ba3 O1 105.4(7) 7_665 9 ?
O4B Ba3 O1 67.3(6) 8_655 9 ?
O4B Ba3 O1 79.8(6) . 9 ?
O4B Ba3 O1 134.0(5) 3_665 9 ?
O4B Ba3 O1 123.3(6) 9 9 ?
O4A Ba3 O1 95.39(18) 2_655 9 ?
O4A Ba3 O1 74.3(5) . 9 ?
O4A Ba3 O1 128.2(6) 3_665 9 ?
O2 Ba3 O1 80.04(14) . 3_665 ?
O4B Ba3 O1 67.3(6) 2_655 3_665 ?
O4B Ba3 O1 79.8(6) 7_665 3_665 ?
O4B Ba3 O1 84.9(8) 8_655 3_665 ?
O4B Ba3 O1 105.4(7) . 3_665 ?
O4B Ba3 O1 123.3(6) 3_665 3_665 ?
O4B Ba3 O1 134.0(5) 9 3_665 ?
O4A Ba3 O1 74.3(5) 2_655 3_665 ?
O4A Ba3 O1 95.39(18) . 3_665 ?
O4A Ba3 O1 128.2(6) 3_665 3_665 ?
O1 Ba3 O1 47.4(3) 9 3_665 ?
Ba1 Cl1 Ba1 97.06(12) 3 . ?
Ba1 Cl1 Ba1 97.06(12) 3 2 ?
Ba1 Cl1 Ba1 97.06(12) . 2 ?
Ba1 Cl1 Ba1 173.40(17) 3 6 ?
Ba1 Cl1 Ba1 87.29(4) . 6 ?
Ba1 Cl1 Ba1 87.29(4) 2 6 ?
Ba1 Cl1 Ba1 87.29(4) 3 5 ?
Ba1 Cl1 Ba1 87.29(4) . 5 ?
Ba1 Cl1 Ba1 173.40(17) 2 5 ?
Ba1 Cl1 Ba1 87.97(12) 6 5 ?
Ba1 Cl1 Ba1 87.29(4) 3 4 ?
Ba1 Cl1 Ba1 173.40(17) . 4 ?
Ba1 Cl1 Ba1 87.29(4) 2 4 ?
Ba1 Cl1 Ba1 87.97(12) 6 4 ?
Ba1 Cl1 Ba1 87.97(12) 5 4 ?
O1 B1 O1 118.3(14) 8_655 . ?
O1 B1 O3 120.7(7) 8_655 3_664 ?
O1 B1 O3 120.7(7) . 3_664 ?
O1 B1 Ba2 136.8(10) 8_655 4_664 ?
O1 B1 Ba2 58.4(5) . 4_664 ?
O3 B1 Ba2 74.7(5) 3_664 4_664 ?
O1 B1 Ba2 58.4(5) 8_655 6_654 ?
O1 B1 Ba2 136.8(10) . 6_654 ?
O3 B1 Ba2 74.7(5) 3_664 6_654 ?
Ba2 B1 Ba2 93.7(4) 4_664 6_654 ?
O1 B1 Ba1 148.2(10) 8_655 4_664 ?
O1 B1 Ba1 65.9(5) . 4_664 ?
O3 B1 Ba1 67.9(5) 3_664 4_664 ?
Ba2 B1 Ba1 74.02(14) 4_664 4_664 ?
Ba2 B1 Ba1 142.5(6) 6_654 4_664 ?
O1 B1 Ba1 65.9(5) 8_655 5_664 ?
O1 B1 Ba1 148.2(10) . 5_664 ?
O3 B1 Ba1 67.9(5) 3_664 5_664 ?
Ba2 B1 Ba1 142.5(6) 4_664 5_664 ?
Ba2 B1 Ba1 74.02(14) 6_654 5_664 ?
Ba1 B1 Ba1 94.2(4) 4_664 5_664 ?
O1 B1 Ba1 67.5(7) 8_655 3_665 ?
O1 B1 Ba1 67.5(7) . 3_665 ?
O3 B1 Ba1 144.0(10) 3_664 3_665 ?
Ba2 B1 Ba1 125.8(3) 4_664 3_665 ?
Ba2 B1 Ba1 125.8(3) 6_654 3_665 ?
Ba1 B1 Ba1 88.3(3) 4_664 3_665 ?
Ba1 B1 Ba1 88.3(3) 5_664 3_665 ?
O4A Si1 O4A 109.0(13) . 2_655 ?
O4A Si1 O4A 109.0(13) . 3_665 ?
O4A Si1 O4A 109.0(13) 2_655 3_665 ?
O4A Si1 O2 110.0(12) . 1_556 ?
O4A Si1 O2 110.0(13) 2_655 1_556 ?
O4A Si1 O2 110.0(12) 3_665 1_556 ?
O4A Si1 O4B 17.6(12) . 8_655 ?
O4A Si1 O4B 92.6(13) 2_655 8_655 ?
O4A Si1 O4B 122.1(11) 3_665 8_655 ?
O2 Si1 O4B 111.5(8) 1_556 8_655 ?
O4A Si1 O4B 92.6(13) . 2_655 ?
O4A Si1 O4B 17.6(12) 2_655 2_655 ?
O4A Si1 O4B 122.1(11) 3_665 2_655 ?
O2 Si1 O4B 111.5(8) 1_556 2_655 ?
O4B Si1 O4B 76(2) 8_655 2_655 ?
O4A Si1 O4B 17.6(12) . . ?
O4A Si1 O4B 122.1(11) 2_655 . ?
O4A Si1 O4B 92.6(13) 3_665 . ?
O2 Si1 O4B 111.5(9) 1_556 . ?
O4B Si1 O4B 35(2) 8_655 . ?
O4B Si1 O4B 107.3(9) 2_655 . ?
O4A Si1 O4B 122.1(11) . 7_665 ?
O4A Si1 O4B 17.6(12) 2_655 7_665 ?
O4A Si1 O4B 92.6(13) 3_665 7_665 ?
O2 Si1 O4B 111.5(9) 1_556 7_665 ?
O4B Si1 O4B 107.3(9) 8_655 7_665 ?
O4B Si1 O4B 35(2) 2_655 7_665 ?
O4B Si1 O4B 132(2) . 7_665 ?
O4A Si1 O4B 92.6(13) . 9 ?
O4A Si1 O4B 122.1(11) 2_655 9 ?
O4A Si1 O4B 17.6(12) 3_665 9 ?
O2 Si1 O4B 111.5(8) 1_556 9 ?
O4B Si1 O4B 107.3(9) 8_655 9 ?
O4B Si1 O4B 132(2) 2_655 9 ?
O4B Si1 O4B 76(2) . 9 ?
O4B Si1 O4B 107.3(9) 7_665 9 ?
O4A Si1 O4B 122.1(11) . 3_665 ?
O4A Si1 O4B 92.6(13) 2_655 3_665 ?
O4A Si1 O4B 17.6(12) 3_665 3_665 ?
O2 Si1 O4B 111.5(8) 1_556 3_665 ?
O4B Si1 O4B 132(2) 8_655 3_665 ?
O4B Si1 O4B 107.3(9) 2_655 3_665 ?
O4B Si1 O4B 107.3(9) . 3_665 ?
O4B Si1 O4B 76(2) 7_665 3_665 ?
O4B Si1 O4B 35(2) 9 3_665 ?
O4A Si1 Ba2 125.4(5) . 6_655 ?
O4A Si1 Ba2 51.6(12) 2_655 6_655 ?
O4A Si1 Ba2 125.4(5) 3_665 6_655 ?
O2 Si1 Ba2 58.36(15) 1_556 6_655 ?
O4B Si1 Ba2 110.3(12) 8_655 6_655 ?
O4B Si1 Ba2 56.1(8) 2_655 6_655 ?
O4B Si1 Ba2 142.0(11) . 6_655 ?
O4B Si1 Ba2 56.1(8) 7_665 6_655 ?
O4B Si1 Ba2 142.0(11) 9 6_655 ?
O4B Si1 Ba2 110.3(12) 3_665 6_655 ?
O4A Si1 Ba2 51.6(12) . 5 ?
O4A Si1 Ba2 125.4(5) 2_655 5 ?
O4A Si1 Ba2 125.4(5) 3_665 5 ?
O2 Si1 Ba2 58.36(15) 1_556 5 ?
O4B Si1 Ba2 56.1(8) 8_655 5 ?
O4B Si1 Ba2 110.3(12) 2_655 5 ?
O4B Si1 Ba2 56.1(8) . 5 ?
O4B Si1 Ba2 142.0(11) 7_665 5 ?
O4B Si1 Ba2 110.3(12) 9 5 ?
O4B Si1 Ba2 142.0(11) 3_665 5 ?
Ba2 Si1 Ba2 95.0(2) 6_655 5 ?
B1 O1 Ba2 172.6(8) . . ?
B1 O1 Ba2 97.0(8) . 4_664 ?
Ba2 O1 Ba2 88.2(2) . 4_664 ?
B1 O1 Ba3 87.1(7) . . ?
Ba2 O1 Ba3 88.3(2) . . ?
Ba2 O1 Ba3 84.6(2) 4_664 . ?
B1 O1 Ba1 89.4(7) . 4_664 ?
Ba2 O1 Ba1 96.2(2) . 4_664 ?
Ba2 O1 Ba1 85.6(2) 4_664 4_664 ?
Ba3 O1 Ba1 169.0(3) . 4_664 ?
B1 O1 Ba1 88.2(7) . 3_665 ?
Ba2 O1 Ba1 86.2(2) . 3_665 ?
Ba2 O1 Ba1 173.4(3) 4_664 3_665 ?
Ba3 O1 Ba1 91.7(2) . 3_665 ?
Ba1 O1 Ba1 98.6(2) 4_664 3_665 ?
Si1 O2 Ba2 91.2(4) 1_554 6_654 ?
Si1 O2 Ba2 91.2(4) 1_554 5_554 ?
Ba2 O2 Ba2 119.96(3) 6_654 5_554 ?
Si1 O2 Ba2 91.2(4) 1_554 4_664 ?
Ba2 O2 Ba2 119.96(3) 6_654 4_664 ?
Ba2 O2 Ba2 119.96(3) 5_554 4_664 ?
Si1 O2 Ba3 180.0 1_554 . ?
Ba2 O2 Ba3 88.8(4) 6_654 . ?
Ba2 O2 Ba3 88.8(4) 5_554 . ?
Ba2 O2 Ba3 88.8(4) 4_664 . ?
B1 O3 Ba1 163.4(9) 2_656 . ?
B1 O3 Ba1 86.8(5) 2_656 5 ?
Ba1 O3 Ba1 103.2(3) . 5 ?
B1 O3 Ba1 86.8(5) 2_656 6 ?
Ba1 O3 Ba1 103.2(3) . 6 ?
Ba1 O3 Ba1 104.2(3) 5 6 ?
B1 O3 Ba2 80.3(5) 2_656 4_665 ?
Ba1 O3 Ba2 88.7(2) . 4_665 ?
Ba1 O3 Ba2 166.8(4) 5 4_665 ?
Ba1 O3 Ba2 78.27(4) 6 4_665 ?
B1 O3 Ba2 80.3(5) 2_656 5 ?
Ba1 O3 Ba2 88.7(2) . 5 ?
Ba1 O3 Ba2 78.27(4) 5 5 ?
Ba1 O3 Ba2 166.8(4) 6 5 ?
Ba2 O3 Ba2 96.4(3) 4_665 5 ?
Si1 O4A Ba2 99.7(16) . 5 ?
Si1 O4A Ba2 168.0(19) . 2_655 ?
Ba2 O4A Ba2 92.3(10) 5 2_655 ?
Si1 O4A Ba3 78.4(13) . . ?
Ba2 O4A Ba3 178.1(14) 5 . ?
Ba2 O4A Ba3 89.6(10) 2_655 . ?
Si1 O4A Ba1 98.4(6) . 2_655 ?
Ba2 O4A Ba1 91.1(6) 5 2_655 ?
Ba2 O4A Ba1 81.3(6) 2_655 2_655 ?
Ba3 O4A Ba1 89.2(6) . 2_655 ?
Si1 O4A Ba1 98.4(6) . . ?
Ba2 O4A Ba1 91.1(6) 5 . ?
Ba2 O4A Ba1 81.3(6) 2_655 . ?
Ba3 O4A Ba1 89.2(6) . . ?
Ba1 O4A Ba1 162.4(11) 2_655 . ?
O4B O4B Si1 72.6(12) 8_655 . ?
O4B O4B Ba2 79.1(8) 8_655 5 ?
Si1 O4B Ba2 92.3(11) . 5 ?
O4B O4B Ba2 79.2(8) 8_655 2_655 ?
Si1 O4B Ba2 150.7(19) . 2_655 ?
Ba2 O4B Ba2 90.0(7) 5 2_655 ?
O4B O4B Ba1 170.8(5) 8_655 . ?
Si1 O4B Ba1 116.5(14) . . ?
Ba2 O4B Ba1 100.9(10) 5 . ?
Ba2 O4B Ba1 91.6(9) 2_655 . ?
O4B O4B Ba3 79.6(7) 8_655 . ?
Si1 O4B Ba3 77.3(9) . . ?
Ba2 O4B Ba3 158.3(15) 5 . ?
Ba2 O4B Ba3 90.2(7) 2_655 . ?
Ba1 O4B Ba3 100.8(9) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.256
_database_code_depnum_ccdc_archive 'CCDC 953381'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B3 Ba7 Br O13 Si'
_chemical_formula_weight         1309.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   'P6(3)mc '

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

_cell_length_a                   11.279(3)
_cell_length_b                   11.279(3)
_cell_length_c                   7.324(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     806.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1420
_cell_measurement_theta_min      4.17
_cell_measurement_theta_max      26.85

_exptl_crystal_description       needle
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    19.407
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'face indexed'

_exptl_special_details           
; 
 ? 
;

_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  '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            9456
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         27.40
_reflns_number_total             677
_reflns_number_gt                639
_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    ?
_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)+(0.0000P)²+30.7388P] 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       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_number_reflns         677
_refine_ls_number_parameters     53
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.093
_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 0.3333 0.6667 0.1265(3) 0.0108(4) Uani 1 6 d S . .
Ba2 Ba 0.71016(10) 0.85508(5) -0.16899(13) 0.0164(3) Uani 1 2 d S . .
Ba3 Ba 0.05133(9) 0.52566(5) 0.48600(15) 0.0131(2) Uani 1 2 d S . .
Si1 Si 0.3333 0.6667 -0.2822(14) 0.0146(19) Uani 1 6 d S . .
B1 B 0.1829(10) 0.366(2) 0.277(3) 0.013(2) Uani 1 2 d SU . .
O1 O -0.0930(10) 0.6028(10) 0.6880(13) 0.022(2) Uani 1 1 d . . .
O2 O 0.1595(8) 0.3190(16) 0.451(2) 0.031(4) Uani 1 2 d S . .
O3 O 0.4086(10) 0.817(2) -0.199(3) 0.059(2) Uani 1 2 d SU . .
O4 O 0.3333 0.6667 -0.504(4) 0.014(4) Uani 1 6 d S . .
Br1 Br 1.0000 1.0000 0.1072(5) 0.0191(6) Uani 1 6 d S . .


_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 O4 2.71(3) 1_556 ?
Ba1 O3 2.80(2) 2_665 ?
Ba1 O3 2.80(2) . ?
Ba1 O3 2.80(2) 3_565 ?
Ba1 O1 2.924(10) 12_554 ?
Ba1 O1 2.924(10) 6_664 ?
Ba1 O1 2.924(11) 4_564 ?
Ba1 O1 2.924(11) 10_564 ?
Ba1 O1 2.924(10) 11_664 ?
Ba1 O1 2.924(10) 5_554 ?
Ba1 B1 3.14(2) 3_565 ?
Ba1 B1 3.14(2) 2_665 ?
Ba2 O2 2.800(15) 2_664 ?
Ba2 O1 2.959(11) 8_554 ?
Ba2 O1 2.959(11) 3_564 ?
Ba2 O1 3.059(9) 5_554 ?
Ba2 O1 3.059(9) 10_564 ?
Ba2 O2 3.110(11) 4_664 ?
Ba2 O2 3.110(11) 6_664 ?
Ba2 O3 3.217(17) 3_565 ?
Ba2 O3 3.217(16) . ?
Ba2 Br1 3.272(2) 4_774 ?
Ba2 B1 3.289(13) 4_664 ?
Ba2 B1 3.289(13) 6_664 ?
Ba3 O3 2.64(2) 2_666 ?
Ba3 O1 2.648(9) . ?
Ba3 O1 2.648(9) 9_565 ?
Ba3 O3 2.66(2) 5_455 ?
Ba3 O4 2.7556(14) 1_556 ?
Ba3 O1 2.786(9) 12_554 ?
Ba3 O1 2.786(9) 4_564 ?
Ba3 O2 3.136(11) 3_565 ?
Ba3 O2 3.136(11) . ?
Ba3 B1 3.235(14) 3_565 ?
Ba3 Si1 3.236(6) 1_556 ?
Ba3 Ba3 3.7967(19) 4_564 ?
Si1 O3 1.59(2) . ?
Si1 O3 1.59(2) 2_665 ?
Si1 O3 1.59(2) 3_565 ?
Si1 O4 1.62(3) . ?
Si1 Ba3 3.236(6) 1_554 ?
Si1 Ba3 3.236(6) 3_564 ?
Si1 Ba3 3.236(6) 2_664 ?
Si1 Ba2 3.773(3) 2_665 ?
Si1 Ba2 3.773(3) 3_565 ?
B1 O2 1.35(2) . ?
B1 O1 1.394(13) 4_564 ?
B1 O1 1.394(13) 11_664 ?
B1 Ba3 3.235(14) 2_665 ?
B1 Ba2 3.289(13) 4_665 ?
B1 Ba2 3.289(13) 5_455 ?
B1 Ba2 3.35(2) 3_565 ?
O1 B1 1.394(13) 4_565 ?
O1 Ba3 2.786(9) 4_565 ?
O1 Ba1 2.924(10) 4_565 ?
O1 Ba2 2.959(11) 2_666 ?
O1 Ba2 3.059(9) 6 ?
O2 Ba2 2.800(15) 3_566 ?
O2 Ba2 3.110(11) 4_665 ?
O2 Ba2 3.110(11) 5_455 ?
O2 Ba3 3.136(11) 2_665 ?
O3 Ba3 2.64(2) 3_564 ?
O3 Ba3 2.66(2) 6_664 ?
O3 Ba2 3.217(16) 2_665 ?
O4 Ba1 2.71(3) 1_554 ?
O4 Ba3 2.7556(14) 1_554 ?
O4 Ba3 2.7556(14) 3_564 ?
O4 Ba3 2.7556(14) 2_664 ?
Br1 Ba2 3.272(2) 4_775 ?
Br1 Ba2 3.272(2) 6_655 ?
Br1 Ba2 3.272(2) 5_565 ?
Br1 Ba2 3.479(3) 3_675 ?
Br1 Ba2 3.479(3) 2_765 ?

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
O4 Ba1 O3 148.3(4) 1_556 2_665 ?
O4 Ba1 O3 148.3(4) 1_556 . ?
O3 Ba1 O3 54.1(7) 2_665 . ?
O4 Ba1 O3 148.3(4) 1_556 3_565 ?
O3 Ba1 O3 54.1(7) 2_665 3_565 ?
O3 Ba1 O3 54.1(7) . 3_565 ?
O4 Ba1 O1 81.13(18) 1_556 12_554 ?
O3 Ba1 O1 73.1(4) 2_665 12_554 ?
O3 Ba1 O1 94.60(19) . 12_554 ?
O3 Ba1 O1 127.1(4) 3_565 12_554 ?
O4 Ba1 O1 81.13(18) 1_556 6_664 ?
O3 Ba1 O1 94.60(19) 2_665 6_664 ?
O3 Ba1 O1 73.1(4) . 6_664 ?
O3 Ba1 O1 127.1(4) 3_565 6_664 ?
O1 Ba1 O1 48.1(4) 12_554 6_664 ?
O4 Ba1 O1 81.13(18) 1_556 4_564 ?
O3 Ba1 O1 73.1(4) 2_665 4_564 ?
O3 Ba1 O1 127.1(4) . 4_564 ?
O3 Ba1 O1 94.60(19) 3_565 4_564 ?
O1 Ba1 O1 70.3(4) 12_554 4_564 ?
O1 Ba1 O1 117.67(10) 6_664 4_564 ?
O4 Ba1 O1 81.13(18) 1_556 10_564 ?
O3 Ba1 O1 127.1(4) 2_665 10_564 ?
O3 Ba1 O1 73.1(4) . 10_564 ?
O3 Ba1 O1 94.60(19) 3_565 10_564 ?
O1 Ba1 O1 117.67(9) 12_554 10_564 ?
O1 Ba1 O1 70.3(4) 6_664 10_564 ?
O1 Ba1 O1 159.0(4) 4_564 10_564 ?
O4 Ba1 O1 81.13(18) 1_556 11_664 ?
O3 Ba1 O1 94.60(19) 2_665 11_664 ?
O3 Ba1 O1 127.1(4) . 11_664 ?
O3 Ba1 O1 73.1(4) 3_565 11_664 ?
O1 Ba1 O1 117.67(10) 12_554 11_664 ?
O1 Ba1 O1 159.0(4) 6_664 11_664 ?
O1 Ba1 O1 48.1(3) 4_564 11_664 ?
O1 Ba1 O1 117.67(10) 10_564 11_664 ?
O4 Ba1 O1 81.13(18) 1_556 5_554 ?
O3 Ba1 O1 127.1(4) 2_665 5_554 ?
O3 Ba1 O1 94.60(19) . 5_554 ?
O3 Ba1 O1 73.1(4) 3_565 5_554 ?
O1 Ba1 O1 159.0(4) 12_554 5_554 ?
O1 Ba1 O1 117.67(10) 6_664 5_554 ?
O1 Ba1 O1 117.67(9) 4_564 5_554 ?
O1 Ba1 O1 48.1(3) 10_564 5_554 ?
O1 Ba1 O1 70.3(4) 11_664 5_554 ?
O4 Ba1 B1 69.4(4) 1_556 3_565 ?
O3 Ba1 B1 93.1(4) 2_665 3_565 ?
O3 Ba1 B1 93.1(4) . 3_565 ?
O3 Ba1 B1 142.3(5) 3_565 3_565 ?
O1 Ba1 B1 26.3(2) 12_554 3_565 ?
O1 Ba1 B1 26.3(2) 6_664 3_565 ?
O1 Ba1 B1 92.10(19) 4_564 3_565 ?
O1 Ba1 B1 92.10(19) 10_564 3_565 ?
O1 Ba1 B1 134.2(3) 11_664 3_565 ?
O1 Ba1 B1 134.2(3) 5_554 3_565 ?
O4 Ba1 B1 69.4(4) 1_556 2_665 ?
O3 Ba1 B1 142.3(5) 2_665 2_665 ?
O3 Ba1 B1 93.1(4) . 2_665 ?
O3 Ba1 B1 93.1(4) 3_565 2_665 ?
O1 Ba1 B1 134.2(3) 12_554 2_665 ?
O1 Ba1 B1 92.10(19) 6_664 2_665 ?
O1 Ba1 B1 134.2(3) 4_564 2_665 ?
O1 Ba1 B1 26.3(2) 10_564 2_665 ?
O1 Ba1 B1 92.10(19) 11_664 2_665 ?
O1 Ba1 B1 26.3(2) 5_554 2_665 ?
B1 Ba1 B1 108.3(4) 3_565 2_665 ?
O2 Ba2 O1 69.09(17) 2_664 8_554 ?
O2 Ba2 O1 69.09(17) 2_664 3_564 ?
O1 Ba2 O1 138.2(3) 8_554 3_564 ?
O2 Ba2 O1 144.6(3) 2_664 5_554 ?
O1 Ba2 O1 85.5(2) 8_554 5_554 ?
O1 Ba2 O1 130.5(3) 3_564 5_554 ?
O2 Ba2 O1 144.6(3) 2_664 10_564 ?
O1 Ba2 O1 130.5(3) 8_554 10_564 ?
O1 Ba2 O1 85.5(2) 3_564 10_564 ?
O1 Ba2 O1 45.8(3) 5_554 10_564 ?
O2 Ba2 O2 108.8(3) 2_664 4_664 ?
O1 Ba2 O2 46.3(3) 8_554 4_664 ?
O1 Ba2 O2 158.4(3) 3_564 4_664 ?
O1 Ba2 O2 64.0(3) 5_554 4_664 ?
O1 Ba2 O2 103.7(3) 10_564 4_664 ?
O2 Ba2 O2 108.8(3) 2_664 6_664 ?
O1 Ba2 O2 158.4(3) 8_554 6_664 ?
O1 Ba2 O2 46.3(3) 3_564 6_664 ?
O1 Ba2 O2 103.7(3) 5_554 6_664 ?
O1 Ba2 O2 64.0(3) 10_564 6_664 ?
O2 Ba2 O2 120.4(5) 4_664 6_664 ?
O2 Ba2 O3 80.7(5) 2_664 3_565 ?
O1 Ba2 O3 64.1(4) 8_554 3_565 ?
O1 Ba2 O3 107.6(4) 3_564 3_565 ?
O1 Ba2 O3 65.8(4) 5_554 3_565 ?
O1 Ba2 O3 84.2(4) 10_564 3_565 ?
O2 Ba2 O3 92.9(4) 4_664 3_565 ?
O2 Ba2 O3 137.5(4) 6_664 3_565 ?
O2 Ba2 O3 80.7(5) 2_664 . ?
O1 Ba2 O3 107.6(4) 8_554 . ?
O1 Ba2 O3 64.1(4) 3_564 . ?
O1 Ba2 O3 84.2(4) 5_554 . ?
O1 Ba2 O3 65.8(4) 10_564 . ?
O2 Ba2 O3 137.5(4) 4_664 . ?
O2 Ba2 O3 92.9(4) 6_664 . ?
O3 Ba2 O3 46.6(7) 3_565 . ?
O2 Ba2 Br1 65.8(3) 2_664 4_774 ?
O1 Ba2 Br1 82.17(18) 8_554 4_774 ?
O1 Ba2 Br1 82.17(18) 3_564 4_774 ?
O1 Ba2 Br1 136.5(2) 5_554 4_774 ?
O1 Ba2 Br1 136.5(2) 10_564 4_774 ?
O2 Ba2 Br1 77.7(3) 4_664 4_774 ?
O2 Ba2 Br1 77.7(3) 6_664 4_774 ?
O3 Ba2 Br1 139.3(4) 3_565 4_774 ?
O3 Ba2 Br1 139.3(4) . 4_774 ?
O2 Ba2 B1 85.0(4) 2_664 4_664 ?
O1 Ba2 B1 25.1(3) 8_554 4_664 ?
O1 Ba2 B1 148.4(4) 3_564 4_664 ?
O1 Ba2 B1 81.1(4) 5_554 4_664 ?
O1 Ba2 B1 125.3(4) 10_564 4_664 ?
O2 Ba2 B1 24.1(4) 4_664 4_664 ?
O2 Ba2 B1 136.0(4) 6_664 4_664 ?
O3 Ba2 B1 84.9(4) 3_565 4_664 ?
O3 Ba2 B1 130.9(4) . 4_664 ?
Br1 Ba2 B1 70.4(3) 4_774 4_664 ?
O2 Ba2 B1 85.0(4) 2_664 6_664 ?
O1 Ba2 B1 148.4(4) 8_554 6_664 ?
O1 Ba2 B1 25.1(3) 3_564 6_664 ?
O1 Ba2 B1 125.3(4) 5_554 6_664 ?
O1 Ba2 B1 81.1(4) 10_564 6_664 ?
O2 Ba2 B1 136.0(4) 4_664 6_664 ?
O2 Ba2 B1 24.1(4) 6_664 6_664 ?
O3 Ba2 B1 130.9(4) 3_565 6_664 ?
O3 Ba2 B1 84.9(4) . 6_664 ?
Br1 Ba2 B1 70.4(3) 4_774 6_664 ?
B1 Ba2 B1 140.3(6) 4_664 6_664 ?
O3 Ba3 O1 76.7(4) 2_666 . ?
O3 Ba3 O1 76.7(4) 2_666 9_565 ?
O1 Ba3 O1 79.0(4) . 9_565 ?
O3 Ba3 O3 149.8(6) 2_666 5_455 ?
O1 Ba3 O3 80.0(4) . 5_455 ?
O1 Ba3 O3 80.0(4) 9_565 5_455 ?
O3 Ba3 O4 59.4(7) 2_666 1_556 ?
O1 Ba3 O4 121.2(4) . 1_556 ?
O1 Ba3 O4 121.2(4) 9_565 1_556 ?
O3 Ba3 O4 150.9(7) 5_455 1_556 ?
O3 Ba3 O1 127.8(3) 2_666 12_554 ?
O1 Ba3 O1 97.5(3) . 12_554 ?
O1 Ba3 O1 154.1(2) 9_565 12_554 ?
O3 Ba3 O1 74.1(4) 5_455 12_554 ?
O4 Ba3 O1 82.8(5) 1_556 12_554 ?
O3 Ba3 O1 127.8(3) 2_666 4_564 ?
O1 Ba3 O1 154.1(2) . 4_564 ?
O1 Ba3 O1 97.5(3) 9_565 4_564 ?
O3 Ba3 O1 74.1(4) 5_455 4_564 ?
O4 Ba3 O1 82.8(5) 1_556 4_564 ?
O1 Ba3 O1 74.4(4) 12_554 4_564 ?
O3 Ba3 O2 84.7(3) 2_666 3_565 ?
O1 Ba3 O2 68.2(3) . 3_565 ?
O1 Ba3 O2 145.3(3) 9_565 3_565 ?
O3 Ba3 O2 104.3(3) 5_455 3_565 ?
O4 Ba3 O2 70.5(2) 1_556 3_565 ?
O1 Ba3 O2 47.1(3) 12_554 3_565 ?
O1 Ba3 O2 116.9(3) 4_564 3_565 ?
O3 Ba3 O2 84.7(3) 2_666 . ?
O1 Ba3 O2 145.3(3) . . ?
O1 Ba3 O2 68.2(3) 9_565 . ?
O3 Ba3 O2 104.3(3) 5_455 . ?
O4 Ba3 O2 70.5(2) 1_556 . ?
O1 Ba3 O2 116.9(3) 12_554 . ?
O1 Ba3 O2 47.1(3) 4_564 . ?
O2 Ba3 O2 139.4(4) 3_565 . ?
O3 Ba3 B1 102.7(4) 2_666 3_565 ?
O1 Ba3 B1 88.6(4) . 3_565 ?
O1 Ba3 B1 167.3(4) 9_565 3_565 ?
O3 Ba3 B1 95.8(4) 5_455 3_565 ?
O4 Ba3 B1 67.4(4) 1_556 3_565 ?
O1 Ba3 B1 25.4(3) 12_554 3_565 ?
O1 Ba3 B1 92.7(4) 4_564 3_565 ?
O2 Ba3 B1 24.4(4) 3_565 3_565 ?
O2 Ba3 B1 124.4(4) . 3_565 ?
O3 Ba3 Si1 29.2(5) 2_666 1_556 ?
O1 Ba3 Si1 99.2(3) . 1_556 ?
O1 Ba3 Si1 99.2(3) 9_565 1_556 ?
O3 Ba3 Si1 179.0(4) 5_455 1_556 ?
O4 Ba3 Si1 30.1(5) 1_556 1_556 ?
O1 Ba3 Si1 106.7(2) 12_554 1_556 ?
O1 Ba3 Si1 106.7(2) 4_564 1_556 ?
O2 Ba3 Si1 75.9(3) 3_565 1_556 ?
O2 Ba3 Si1 75.9(3) . 1_556 ?
B1 Ba3 Si1 84.8(3) 3_565 1_556 ?
O3 Ba3 Ba3 166.2(4) 2_666 4_564 ?
O1 Ba3 Ba3 113.5(2) . 4_564 ?
O1 Ba3 Ba3 113.5(2) 9_565 4_564 ?
O3 Ba3 Ba3 44.0(4) 5_455 4_564 ?
O4 Ba3 Ba3 106.8(5) 1_556 4_564 ?
O1 Ba3 Ba3 44.20(18) 12_554 4_564 ?
O1 Ba3 Ba3 44.20(18) 4_564 4_564 ?
O2 Ba3 Ba3 90.5(3) 3_565 4_564 ?
O2 Ba3 Ba3 90.5(3) . 4_564 ?
B1 Ba3 Ba3 69.5(3) 3_565 4_564 ?
Si1 Ba3 Ba3 136.96(16) 1_556 4_564 ?
O3 Si1 O3 106.3(9) . 2_665 ?
O3 Si1 O3 106.3(9) . 3_565 ?
O3 Si1 O3 106.3(9) 2_665 3_565 ?
O3 Si1 O4 112.5(8) . . ?
O3 Si1 O4 112.5(8) 2_665 . ?
O3 Si1 O4 112.5(8) 3_565 . ?
O3 Si1 Ba3 126.4(3) . 1_554 ?
O3 Si1 Ba3 54.1(7) 2_665 1_554 ?
O3 Si1 Ba3 126.4(3) 3_565 1_554 ?
O4 Si1 Ba3 58.36(16) . 1_554 ?
O3 Si1 Ba3 54.1(7) . 3_564 ?
O3 Si1 Ba3 126.4(3) 2_665 3_564 ?
O3 Si1 Ba3 126.4(3) 3_565 3_564 ?
O4 Si1 Ba3 58.36(16) . 3_564 ?
Ba3 Si1 Ba3 95.0(2) 1_554 3_564 ?
O3 Si1 Ba3 126.4(3) . 2_664 ?
O3 Si1 Ba3 126.4(3) 2_665 2_664 ?
O3 Si1 Ba3 54.1(7) 3_565 2_664 ?
O4 Si1 Ba3 58.36(16) . 2_664 ?
Ba3 Si1 Ba3 95.0(2) 1_554 2_664 ?
Ba3 Si1 Ba3 95.0(2) 3_564 2_664 ?
O3 Si1 Ba2 57.67(6) . 2_665 ?
O3 Si1 Ba2 57.67(6) 2_665 2_665 ?
O3 Si1 Ba2 144.8(9) 3_565 2_665 ?
O4 Si1 Ba2 102.70(15) . 2_665 ?
Ba3 Si1 Ba2 72.55(3) 1_554 2_665 ?
Ba3 Si1 Ba2 72.55(3) 3_564 2_665 ?
Ba3 Si1 Ba2 161.1(3) 2_664 2_665 ?
O3 Si1 Ba2 144.8(9) . 3_565 ?
O3 Si1 Ba2 57.67(6) 2_665 3_565 ?
O3 Si1 Ba2 57.67(6) 3_565 3_565 ?
O4 Si1 Ba2 102.70(15) . 3_565 ?
Ba3 Si1 Ba2 72.55(3) 1_554 3_565 ?
Ba3 Si1 Ba2 161.1(3) 3_564 3_565 ?
Ba3 Si1 Ba2 72.55(3) 2_664 3_565 ?
Ba2 Si1 Ba2 115.31(11) 2_665 3_565 ?
O2 B1 O1 121.1(8) . 4_564 ?
O2 B1 O1 121.1(8) . 11_664 ?
O1 B1 O1 117.5(17) 4_564 11_664 ?
O2 B1 Ba1 130.4(13) . . ?
O1 B1 Ba1 68.2(9) 4_564 . ?
O1 B1 Ba1 68.2(9) 11_664 . ?
O2 B1 Ba3 73.7(7) . 2_665 ?
O1 B1 Ba3 138.2(12) 4_564 2_665 ?
O1 B1 Ba3 59.0(7) 11_664 2_665 ?
Ba1 B1 Ba3 73.4(4) . 2_665 ?
O2 B1 Ba2 70.5(7) . 4_665 ?
O1 B1 Ba2 146.9(12) 4_564 4_665 ?
O1 B1 Ba2 64.1(6) 11_664 4_665 ?
Ba1 B1 Ba2 131.0(3) . 4_665 ?
Ba3 B1 Ba2 73.18(16) 2_665 4_665 ?
O2 B1 Ba2 70.5(7) . 5_455 ?
O1 B1 Ba2 64.1(6) 4_564 5_455 ?
O1 B1 Ba2 146.9(12) 11_664 5_455 ?
Ba1 B1 Ba2 131.0(3) . 5_455 ?
Ba3 B1 Ba2 144.1(7) 2_665 5_455 ?
Ba2 B1 Ba2 96.4(5) 4_665 5_455 ?
O2 B1 Ba2 147.4(13) . 3_565 ?
O1 B1 Ba2 65.8(9) 4_564 3_565 ?
O1 B1 Ba2 65.8(9) 11_664 3_565 ?
Ba1 B1 Ba2 82.2(5) . 3_565 ?
Ba3 B1 Ba2 124.6(4) 2_665 3_565 ?
Ba2 B1 Ba2 88.4(4) 4_665 3_565 ?
Ba2 B1 Ba2 88.4(4) 5_455 3_565 ?
B1 O1 Ba3 172.4(10) 4_565 . ?
B1 O1 Ba3 95.6(9) 4_565 4_565 ?
Ba3 O1 Ba3 88.6(3) . 4_565 ?
B1 O1 Ba1 85.6(9) 4_565 4_565 ?
Ba3 O1 Ba1 88.6(3) . 4_565 ?
Ba3 O1 Ba1 83.7(3) 4_565 4_565 ?
B1 O1 Ba2 90.8(9) 4_565 2_666 ?
Ba3 O1 Ba2 95.9(3) . 2_666 ?
Ba3 O1 Ba2 85.1(3) 4_565 2_666 ?
Ba1 O1 Ba2 167.9(4) 4_565 2_666 ?
B1 O1 Ba2 89.6(9) 4_565 6 ?
Ba3 O1 Ba2 85.6(3) . 6 ?
Ba3 O1 Ba2 172.3(4) 4_565 6 ?
Ba1 O1 Ba2 91.0(3) 4_565 6 ?
Ba2 O1 Ba2 100.5(3) 2_666 6 ?
B1 O2 Ba2 166.0(13) . 3_566 ?
B1 O2 Ba2 85.4(7) . 4_665 ?
Ba2 O2 Ba2 103.0(3) 3_566 4_665 ?
B1 O2 Ba2 85.4(7) . 5_455 ?
Ba2 O2 Ba2 103.0(3) 3_566 5_455 ?
Ba2 O2 Ba2 104.1(5) 4_665 5_455 ?
B1 O2 Ba3 81.9(7) . 2_665 ?
Ba2 O2 Ba3 89.1(4) 3_566 2_665 ?
Ba2 O2 Ba3 77.02(5) 4_665 2_665 ?
Ba2 O2 Ba3 167.2(5) 5_455 2_665 ?
B1 O2 Ba3 81.9(7) . . ?
Ba2 O2 Ba3 89.1(4) 3_566 . ?
Ba2 O2 Ba3 167.2(5) 4_665 . ?
Ba2 O2 Ba3 77.02(5) 5_455 . ?
Ba3 O2 Ba3 99.1(5) 2_665 . ?
Si1 O3 Ba3 96.6(9) . 3_564 ?
Si1 O3 Ba3 171.9(12) . 6_664 ?
Ba3 O3 Ba3 91.5(6) 3_564 6_664 ?
Si1 O3 Ba1 80.8(8) . . ?
Ba3 O3 Ba1 177.4(8) 3_564 . ?
Ba3 O3 Ba1 91.0(6) 6_664 . ?
Si1 O3 Ba2 97.6(3) . 2_665 ?
Ba3 O3 Ba2 90.2(4) 3_564 2_665 ?
Ba3 O3 Ba2 82.3(3) 6_664 2_665 ?
Ba1 O3 Ba2 90.1(4) . 2_665 ?
Si1 O3 Ba2 97.6(4) . . ?
Ba3 O3 Ba2 90.2(4) 3_564 . ?
Ba3 O3 Ba2 82.3(3) 6_664 . ?
Ba1 O3 Ba2 90.1(4) . . ?
Ba2 O3 Ba2 164.6(7) 2_665 . ?
Si1 O4 Ba1 180.000(1) . 1_554 ?
Si1 O4 Ba3 91.5(5) . 1_554 ?
Ba1 O4 Ba3 88.5(5) 1_554 1_554 ?
Si1 O4 Ba3 91.5(5) . 3_564 ?
Ba1 O4 Ba3 88.5(5) 1_554 3_564 ?
Ba3 O4 Ba3 119.93(5) 1_554 3_564 ?
Si1 O4 Ba3 91.5(5) . 2_664 ?
Ba1 O4 Ba3 88.5(5) 1_554 2_664 ?
Ba3 O4 Ba3 119.93(5) 1_554 2_664 ?
Ba3 O4 Ba3 119.93(5) 3_564 2_664 ?
Ba2 Br1 Ba2 97.08(8) 4_775 6_655 ?
Ba2 Br1 Ba2 97.08(8) 4_775 5_565 ?
Ba2 Br1 Ba2 97.08(8) 6_655 5_565 ?
Ba2 Br1 Ba2 174.53(11) 4_775 . ?
Ba2 Br1 Ba2 86.51(3) 6_655 . ?
Ba2 Br1 Ba2 86.51(3) 5_565 . ?
Ba2 Br1 Ba2 86.51(3) 4_775 3_675 ?
Ba2 Br1 Ba2 174.53(11) 6_655 3_675 ?
Ba2 Br1 Ba2 86.51(3) 5_565 3_675 ?
Ba2 Br1 Ba2 89.61(8) . 3_675 ?
Ba2 Br1 Ba2 86.51(3) 4_775 2_765 ?
Ba2 Br1 Ba2 86.51(3) 6_655 2_765 ?
Ba2 Br1 Ba2 174.53(11) 5_565 2_765 ?
Ba2 Br1 Ba2 89.61(8) . 2_765 ?
Ba2 Br1 Ba2 89.61(8) 3_675 2_765 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.40
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.031
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.242
_database_code_depnum_ccdc_archive 'CCDC 966985'
