# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1058752'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B3 Ba7 Cl Ge O13'
_chemical_formula_weight         1309.85

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'
Ge Ge 0.1547 1.8001 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbam

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

_cell_length_a                   20.353(18)
_cell_length_b                   7.416(6)
_cell_length_c                   11.123(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1679(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1146
_cell_measurement_theta_min      4.00
_cell_measurement_theta_max      25.58

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_exptl_absorpt_coefficient_mu    18.121
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5617
_exptl_absorpt_correction_T_max  0.7456
_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  '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            9798
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2021
_reflns_number_gt                1547
_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)+(0.0141P)²+9.1273P] 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       0.00061(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2021
_refine_ls_number_parameters     87
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.13182(4) 0.62062(11) 0.0000 0.0120(2) Uani 1 2 d S . .
Ba2 Ba 0.08357(4) 0.86713(10) 0.5000 0.01025(19) Uani 1 2 d S . .
Ba3 Ba 0.22530(4) 0.52989(10) 0.5000 0.01013(19) Uani 1 2 d S . .
Ba4 Ba 0.0000 1.0000 0.18755(7) 0.01021(19) Uani 1 2 d S . .
Ba5 Ba 0.18400(3) 0.19778(8) 0.23224(6) 0.01465(16) Uani 1 1 d . . .
Ba6 Ba 0.0000 0.5000 0.26462(8) 0.0149(2) Uani 1 2 d S . .
Ge1 Ge 0.08260(7) 1.29120(17) 0.5000 0.0086(3) Uani 1 2 d S . .
B1 B 0.1601(5) 0.7260(13) 0.2759(10) 0.009(2) Uiso 1 1 d . . .
B2 B 0.0485(8) 0.286(2) 0.0000 0.015(3) Uiso 1 2 d S . .
Cl1 Cl 0.22319(19) 0.9488(5) 0.0000 0.0248(9) Uani 1 2 d S . .
O1 O 0.1640(4) 1.2132(11) 0.5000 0.0097(19) Uiso 1 2 d S . .
O2 O 0.0159(4) 0.7679(11) 0.0000 0.014(2) Uiso 1 2 d S . .
O3 O 0.1868(3) 0.5644(8) 0.2401(6) 0.0170(15) Uiso 1 1 d . . .
O4 O 0.3021(3) 0.3317(8) 0.6457(6) 0.0174(16) Uiso 1 1 d . . .
O5 O 0.0804(3) 0.3102(8) 0.1065(6) 0.0159(15) Uiso 1 1 d . . .
O6 O 0.0815(5) 1.5243(12) 0.5000 0.019(2) Uiso 1 2 d S . .
O7 O 0.0451(3) 1.1946(9) 0.3743(7) 0.0187(16) Uiso 1 1 d . . .
O8 O 0.0995(3) 0.7836(9) 0.2405(7) 0.0193(16) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O2 2.601(9) . ?
Ba1 O5 2.793(7) 6 ?
Ba1 O5 2.793(7) . ?
Ba1 O3 2.925(7) . ?
Ba1 O3 2.925(7) 6 ?
Ba1 B2 3.007(16) . ?
Ba1 O8 3.008(7) . ?
Ba1 O8 3.008(7) 6 ?
Ba1 Cl1 3.063(4) . ?
Ba1 Cl1 3.214(4) 3_545 ?
Ba1 B1 3.219(11) . ?
Ba1 B1 3.219(11) 6 ?
Ba2 O6 2.542(9) 1_545 ?
Ba2 O4 2.847(7) 8_665 ?
Ba2 O4 2.847(7) 3_556 ?
Ba2 O7 2.909(7) 6_556 ?
Ba2 O7 2.909(7) . ?
Ba2 O8 2.970(8) . ?
Ba2 O8 2.970(8) 6_556 ?
Ba2 O7 3.003(7) 2_575 ?
Ba2 O7 3.003(7) 5_576 ?
Ba2 O1 3.044(8) . ?
Ba2 B1 3.120(11) 6_556 ?
Ba2 B1 3.120(11) . ?
Ba3 O1 2.632(9) 3_546 ?
Ba3 O1 2.660(8) 1_545 ?
Ba3 O4 2.689(7) 6_556 ?
Ba3 O4 2.689(7) . ?
Ba3 O4 2.819(7) 8_665 ?
Ba3 O4 2.819(7) 3_556 ?
Ba3 O6 2.926(10) 1_545 ?
Ba3 O3 3.006(7) . ?
Ba3 O3 3.006(7) 6_556 ?
Ba3 B1 3.176(11) . ?
Ba3 B1 3.176(11) 6_556 ?
Ba3 Ge1 3.401(3) 1_545 ?
Ba4 O8 2.650(7) . ?
Ba4 O8 2.650(7) 2_575 ?
Ba4 O7 2.690(7) . ?
Ba4 O7 2.690(7) 2_575 ?
Ba4 O2 2.724(6) . ?
Ba4 O2 2.724(6) 5_575 ?
Ba4 O5 2.963(7) 2_565 ?
Ba4 O5 2.963(7) 1_565 ?
Ba4 B2 3.133(12) 5_565 ?
Ba4 B2 3.133(12) 1_565 ?
Ba4 Ba6 3.806(3) 1_565 ?
Ba4 Ba6 3.806(3) . ?
Ba5 O5 2.664(7) . ?
Ba5 O3 2.721(7) . ?
Ba5 O3 2.810(7) 8_655 ?
Ba5 O4 2.934(7) 6_556 ?
Ba5 O1 3.008(3) 1_545 ?
Ba5 O4 3.049(7) 3_546 ?
Ba5 B1 3.216(11) 8_655 ?
Ba5 O7 3.240(7) 1_545 ?
Ba5 Cl1 3.274(3) 1_545 ?
Ba5 Ge1 3.689(3) 1_545 ?
Ba5 Ba3 3.719(2) 3_546 ?
Ba6 O7 2.731(7) 1_545 ?
Ba6 O7 2.731(7) 2_575 ?
Ba6 O5 2.784(7) 2_565 ?
Ba6 O5 2.784(7) . ?
Ba6 O8 2.931(7) . ?
Ba6 O8 2.931(7) 2_565 ?
Ba6 O6 3.105(6) 1_545 ?
Ba6 O6 3.105(6) 5_576 ?
Ba6 Ge1 3.475(2) 1_545 ?
Ba6 Ge1 3.475(2) 5_576 ?
Ba6 B2 3.487(9) . ?
Ba6 B2 3.487(9) 5_565 ?
Ge1 O6 1.729(9) . ?
Ge1 O7 1.747(7) . ?
Ge1 O7 1.747(7) 6_556 ?
Ge1 O1 1.755(9) . ?
Ge1 Ba3 3.401(3) 1_565 ?
Ge1 Ba6 3.475(2) 1_565 ?
Ge1 Ba6 3.475(2) 5_576 ?
Ge1 Ba2 3.580(3) 5_576 ?
Ge1 Ba5 3.689(3) 6_566 ?
Ge1 Ba5 3.689(3) 1_565 ?
B1 O8 1.364(12) . ?
B1 O3 1.374(12) . ?
B1 O4 1.402(12) 3_556 ?
B1 Ba5 3.216(11) 8_665 ?
B2 O5 1.363(10) . ?
B2 O5 1.363(10) 6 ?
B2 O2 1.369(18) 5_565 ?
B2 Ba4 3.133(12) 5_565 ?
B2 Ba4 3.133(12) 1_545 ?
B2 Ba6 3.487(9) 5_565 ?
Cl1 Ba1 3.214(4) 3 ?
Cl1 Ba5 3.274(3) 1_565 ?
Cl1 Ba5 3.274(3) 6_565 ?
O1 Ba3 2.632(8) 3_556 ?
O1 Ba3 2.660(8) 1_565 ?
O1 Ba5 3.008(3) 6_566 ?
O1 Ba5 3.008(3) 1_565 ?
O2 B2 1.369(18) 5_565 ?
O2 Ba4 2.724(6) 5_575 ?
O3 Ba5 2.810(7) 8_665 ?
O4 B1 1.402(12) 3_546 ?
O4 Ba3 2.819(7) 3_546 ?
O4 Ba2 2.847(7) 3_546 ?
O4 Ba5 2.934(7) 6_556 ?
O4 Ba5 3.049(7) 3_556 ?
O5 Ba4 2.963(7) 1_545 ?
O6 Ba2 2.542(9) 1_565 ?
O6 Ba3 2.926(10) 1_565 ?
O6 Ba6 3.105(6) 1_565 ?
O6 Ba6 3.105(6) 5_576 ?
O7 Ba6 2.731(7) 1_565 ?
O7 Ba2 3.003(7) 5_576 ?
O7 Ba5 3.240(7) 1_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ba1 O5 90.3(2) . 6 ?
O2 Ba1 O5 90.3(2) . . ?
O5 Ba1 O5 50.2(3) 6 . ?
O2 Ba1 O3 114.02(13) . . ?
O5 Ba1 O3 114.41(19) 6 . ?
O5 Ba1 O3 68.83(19) . . ?
O2 Ba1 O3 114.02(13) . 6 ?
O5 Ba1 O3 68.83(19) 6 6 ?
O5 Ba1 O3 114.41(19) . 6 ?
O3 Ba1 O3 131.8(3) . 6 ?
O2 Ba1 B2 80.5(4) . . ?
O5 Ba1 B2 26.86(17) 6 . ?
O5 Ba1 B2 26.86(17) . . ?
O3 Ba1 B2 95.64(18) . . ?
O3 Ba1 B2 95.64(18) 6 . ?
O2 Ba1 O8 68.44(14) . . ?
O5 Ba1 O8 128.77(19) 6 . ?
O5 Ba1 O8 82.64(19) . . ?
O3 Ba1 O8 47.88(19) . . ?
O3 Ba1 O8 162.31(18) 6 . ?
B2 Ba1 O8 102.01(18) . . ?
O2 Ba1 O8 68.44(14) . 6 ?
O5 Ba1 O8 82.64(19) 6 6 ?
O5 Ba1 O8 128.77(19) . 6 ?
O3 Ba1 O8 162.31(18) . 6 ?
O3 Ba1 O8 47.88(19) 6 6 ?
B2 Ba1 O8 102.01(18) . 6 ?
O8 Ba1 O8 125.6(3) . 6 ?
O2 Ba1 Cl1 102.5(2) . . ?
O5 Ba1 Cl1 151.96(14) 6 . ?
O5 Ba1 Cl1 151.96(14) . . ?
O3 Ba1 Cl1 83.16(13) . . ?
O3 Ba1 Cl1 83.16(13) 6 . ?
B2 Ba1 Cl1 177.0(3) . . ?
O8 Ba1 Cl1 79.27(13) . . ?
O8 Ba1 Cl1 79.27(13) 6 . ?
O2 Ba1 Cl1 178.5(2) . 3_545 ?
O5 Ba1 Cl1 90.99(15) 6 3_545 ?
O5 Ba1 Cl1 90.99(15) . 3_545 ?
O3 Ba1 Cl1 65.93(13) . 3_545 ?
O3 Ba1 Cl1 65.93(13) 6 3_545 ?
B2 Ba1 Cl1 101.0(3) . 3_545 ?
O8 Ba1 Cl1 111.11(13) . 3_545 ?
O8 Ba1 Cl1 111.11(13) 6 3_545 ?
Cl1 Ba1 Cl1 75.97(7) . 3_545 ?
O2 Ba1 B1 93.46(19) . . ?
O5 Ba1 B1 132.2(2) 6 . ?
O5 Ba1 B1 82.1(2) . . ?
O3 Ba1 B1 25.3(2) . . ?
O3 Ba1 B1 146.8(2) 6 . ?
B2 Ba1 B1 107.54(18) . . ?
O8 Ba1 B1 25.0(2) . . ?
O8 Ba1 B1 142.1(2) 6 . ?
Cl1 Ba1 B1 72.45(18) . . ?
Cl1 Ba1 B1 86.10(19) 3_545 . ?
O2 Ba1 B1 93.46(19) . 6 ?
O5 Ba1 B1 82.1(2) 6 6 ?
O5 Ba1 B1 132.2(2) . 6 ?
O3 Ba1 B1 146.8(2) . 6 ?
O3 Ba1 B1 25.3(2) 6 6 ?
B2 Ba1 B1 107.54(18) . 6 ?
O8 Ba1 B1 142.1(2) . 6 ?
O8 Ba1 B1 25.0(2) 6 6 ?
Cl1 Ba1 B1 72.45(18) . 6 ?
Cl1 Ba1 B1 86.10(19) 3_545 6 ?
B1 Ba1 B1 144.9(4) . 6 ?
O6 Ba2 O4 85.5(2) 1_545 8_665 ?
O6 Ba2 O4 85.5(2) 1_545 3_556 ?
O4 Ba2 O4 69.4(3) 8_665 3_556 ?
O6 Ba2 O7 146.11(18) 1_545 6_556 ?
O4 Ba2 O7 91.36(19) 8_665 6_556 ?
O4 Ba2 O7 124.80(19) 3_556 6_556 ?
O6 Ba2 O7 146.11(18) 1_545 . ?
O4 Ba2 O7 124.80(19) 8_665 . ?
O4 Ba2 O7 91.36(19) 3_556 . ?
O7 Ba2 O7 57.4(3) 6_556 . ?
O6 Ba2 O8 78.06(13) 1_545 . ?
O4 Ba2 O8 116.42(19) 8_665 . ?
O4 Ba2 O8 48.59(19) 3_556 . ?
O7 Ba2 O8 132.10(19) 6_556 . ?
O7 Ba2 O8 74.73(19) . . ?
O6 Ba2 O8 78.06(13) 1_545 6_556 ?
O4 Ba2 O8 48.59(19) 8_665 6_556 ?
O4 Ba2 O8 116.42(19) 3_556 6_556 ?
O7 Ba2 O8 74.73(19) 6_556 6_556 ?
O7 Ba2 O8 132.10(19) . 6_556 ?
O8 Ba2 O8 152.8(3) . 6_556 ?
O6 Ba2 O7 80.4(2) 1_545 2_575 ?
O4 Ba2 O7 164.40(18) 8_665 2_575 ?
O4 Ba2 O7 115.7(2) 3_556 2_575 ?
O7 Ba2 O7 96.66(18) 6_556 2_575 ?
O7 Ba2 O7 70.6(2) . 2_575 ?
O8 Ba2 O7 67.09(19) . 2_575 ?
O8 Ba2 O7 121.04(19) 6_556 2_575 ?
O6 Ba2 O7 80.4(2) 1_545 5_576 ?
O4 Ba2 O7 115.7(2) 8_665 5_576 ?
O4 Ba2 O7 164.40(18) 3_556 5_576 ?
O7 Ba2 O7 70.6(2) 6_556 5_576 ?
O7 Ba2 O7 96.66(18) . 5_576 ?
O8 Ba2 O7 121.04(19) . 5_576 ?
O8 Ba2 O7 67.09(19) 6_556 5_576 ?
O7 Ba2 O7 55.5(3) 2_575 5_576 ?
O6 Ba2 O1 148.4(3) 1_545 . ?
O4 Ba2 O1 68.81(18) 8_665 . ?
O4 Ba2 O1 68.81(18) 3_556 . ?
O7 Ba2 O1 56.03(19) 6_556 . ?
O7 Ba2 O1 56.03(19) . . ?
O8 Ba2 O1 96.74(13) . . ?
O8 Ba2 O1 96.74(13) 6_556 . ?
O7 Ba2 O1 126.68(18) 2_575 . ?
O7 Ba2 O1 126.68(18) 5_576 . ?
O6 Ba2 B1 70.9(2) 1_545 6_556 ?
O4 Ba2 B1 26.7(2) 8_665 6_556 ?
O4 Ba2 B1 90.9(2) 3_556 6_556 ?
O7 Ba2 B1 91.8(2) 6_556 6_556 ?
O7 Ba2 B1 143.0(2) . 6_556 ?
O8 Ba2 B1 130.7(2) . 6_556 ?
O8 Ba2 B1 25.7(2) 6_556 6_556 ?
O7 Ba2 B1 139.1(2) 2_575 6_556 ?
O7 Ba2 B1 90.7(2) 5_576 6_556 ?
O1 Ba2 B1 90.8(2) . 6_556 ?
O6 Ba2 B1 70.9(2) 1_545 . ?
O4 Ba2 B1 90.9(2) 8_665 . ?
O4 Ba2 B1 26.7(2) 3_556 . ?
O7 Ba2 B1 143.0(2) 6_556 . ?
O7 Ba2 B1 91.8(2) . . ?
O8 Ba2 B1 25.7(2) . . ?
O8 Ba2 B1 130.7(2) 6_556 . ?
O7 Ba2 B1 90.7(2) 2_575 . ?
O7 Ba2 B1 139.1(2) 5_576 . ?
O1 Ba2 B1 90.8(2) . . ?
B1 Ba2 B1 106.0(4) 6_556 . ?
O1 Ba3 O1 149.1(2) 3_546 1_545 ?
O1 Ba3 O4 77.5(2) 3_546 6_556 ?
O1 Ba3 O4 77.9(2) 1_545 6_556 ?
O1 Ba3 O4 77.5(2) 3_546 . ?
O1 Ba3 O4 77.9(2) 1_545 . ?
O4 Ba3 O4 74.1(3) 6_556 . ?
O1 Ba3 O4 76.1(2) 3_546 8_665 ?
O1 Ba3 O4 127.46(19) 1_545 8_665 ?
O4 Ba3 O4 153.58(15) 6_556 8_665 ?
O4 Ba3 O4 101.7(2) . 8_665 ?
O1 Ba3 O4 76.1(2) 3_546 3_556 ?
O1 Ba3 O4 127.46(19) 1_545 3_556 ?
O4 Ba3 O4 101.7(2) 6_556 3_556 ?
O4 Ba3 O4 153.58(15) . 3_556 ?
O4 Ba3 O4 70.2(3) 8_665 3_556 ?
O1 Ba3 O6 149.7(3) 3_546 1_545 ?
O1 Ba3 O6 61.2(3) 1_545 1_545 ?
O4 Ba3 O6 125.01(19) 6_556 1_545 ?
O4 Ba3 O6 125.01(19) . 1_545 ?
O4 Ba3 O6 79.23(19) 8_665 1_545 ?
O4 Ba3 O6 79.23(19) 3_556 1_545 ?
O1 Ba3 O3 100.31(13) 3_546 . ?
O1 Ba3 O3 87.31(13) 1_545 . ?
O4 Ba3 O3 67.6(2) 6_556 . ?
O4 Ba3 O3 141.04(19) . . ?
O4 Ba3 O3 115.70(19) 8_665 . ?
O4 Ba3 O3 47.77(18) 3_556 . ?
O6 Ba3 O3 74.98(12) 1_545 . ?
O1 Ba3 O3 100.31(13) 3_546 6_556 ?
O1 Ba3 O3 87.31(13) 1_545 6_556 ?
O4 Ba3 O3 141.04(19) 6_556 6_556 ?
O4 Ba3 O3 67.6(2) . 6_556 ?
O4 Ba3 O3 47.77(19) 8_665 6_556 ?
O4 Ba3 O3 115.70(19) 3_556 6_556 ?
O6 Ba3 O3 74.98(12) 1_545 6_556 ?
O3 Ba3 O3 148.2(2) . 6_556 ?
O1 Ba3 B1 97.0(2) 3_546 . ?
O1 Ba3 B1 102.0(2) 1_545 . ?
O4 Ba3 B1 91.2(2) 6_556 . ?
O4 Ba3 B1 165.0(2) . . ?
O4 Ba3 B1 90.3(2) 8_665 . ?
O4 Ba3 B1 26.2(2) 3_556 . ?
O6 Ba3 B1 65.7(2) 1_545 . ?
O3 Ba3 B1 25.5(2) . . ?
O3 Ba3 B1 127.4(2) 6_556 . ?
O1 Ba3 B1 97.0(2) 3_546 6_556 ?
O1 Ba3 B1 102.0(2) 1_545 6_556 ?
O4 Ba3 B1 165.0(2) 6_556 6_556 ?
O4 Ba3 B1 91.2(2) . 6_556 ?
O4 Ba3 B1 26.2(2) 8_665 6_556 ?
O4 Ba3 B1 90.3(2) 3_556 6_556 ?
O6 Ba3 B1 65.7(2) 1_545 6_556 ?
O3 Ba3 B1 127.4(2) . 6_556 ?
O3 Ba3 B1 25.5(2) 6_556 6_556 ?
B1 Ba3 B1 103.4(4) . 6_556 ?
O1 Ba3 Ge1 179.73(18) 3_546 1_545 ?
O1 Ba3 Ge1 30.66(18) 1_545 1_545 ?
O4 Ba3 Ge1 102.24(15) 6_556 1_545 ?
O4 Ba3 Ge1 102.24(15) . 1_545 ?
O4 Ba3 Ge1 104.13(14) 8_665 1_545 ?
O4 Ba3 Ge1 104.13(14) 3_556 1_545 ?
O6 Ba3 Ge1 30.56(18) 1_545 1_545 ?
O3 Ba3 Ge1 79.75(12) . 1_545 ?
O3 Ba3 Ge1 79.75(12) 6_556 1_545 ?
B1 Ba3 Ge1 83.20(19) . 1_545 ?
B1 Ba3 Ge1 83.20(19) 6_556 1_545 ?
O8 Ba4 O8 154.3(3) . 2_575 ?
O8 Ba4 O7 83.8(2) . . ?
O8 Ba4 O7 76.3(2) 2_575 . ?
O8 Ba4 O7 76.3(2) . 2_575 ?
O8 Ba4 O7 83.8(2) 2_575 2_575 ?
O7 Ba4 O7 78.9(3) . 2_575 ?
O8 Ba4 O2 72.4(2) . . ?
O8 Ba4 O2 130.1(2) 2_575 . ?
O7 Ba4 O2 152.9(2) . . ?
O7 Ba4 O2 107.0(2) 2_575 . ?
O8 Ba4 O2 130.1(2) . 5_575 ?
O8 Ba4 O2 72.4(2) 2_575 5_575 ?
O7 Ba4 O2 107.0(2) . 5_575 ?
O7 Ba4 O2 152.9(2) 2_575 5_575 ?
O2 Ba4 O2 80.0(3) . 5_575 ?
O8 Ba4 O5 91.1(2) . 2_565 ?
O8 Ba4 O5 96.7(2) 2_575 2_565 ?
O7 Ba4 O5 147.1(2) . 2_565 ?
O7 Ba4 O5 68.3(2) 2_575 2_565 ?
O2 Ba4 O5 48.8(2) . 2_565 ?
O2 Ba4 O5 101.1(2) 5_575 2_565 ?
O8 Ba4 O5 96.7(2) . 1_565 ?
O8 Ba4 O5 91.1(2) 2_575 1_565 ?
O7 Ba4 O5 68.3(2) . 1_565 ?
O7 Ba4 O5 147.1(2) 2_575 1_565 ?
O2 Ba4 O5 101.1(2) . 1_565 ?
O2 Ba4 O5 48.8(2) 5_575 1_565 ?
O5 Ba4 O5 144.6(3) 2_565 1_565 ?
O8 Ba4 B2 88.8(3) . 5_565 ?
O8 Ba4 B2 108.5(3) 2_575 5_565 ?
O7 Ba4 B2 169.8(3) . 5_565 ?
O7 Ba4 B2 92.5(3) 2_575 5_565 ?
O2 Ba4 B2 25.8(3) . 5_565 ?
O2 Ba4 B2 83.1(3) 5_575 5_565 ?
O5 Ba4 B2 25.6(2) 2_565 5_565 ?
O5 Ba4 B2 119.8(3) 1_565 5_565 ?
O8 Ba4 B2 108.5(3) . 1_565 ?
O8 Ba4 B2 88.8(3) 2_575 1_565 ?
O7 Ba4 B2 92.5(3) . 1_565 ?
O7 Ba4 B2 169.8(3) 2_575 1_565 ?
O2 Ba4 B2 83.1(3) . 1_565 ?
O2 Ba4 B2 25.8(3) 5_575 1_565 ?
O5 Ba4 B2 119.8(3) 2_565 1_565 ?
O5 Ba4 B2 25.6(2) 1_565 1_565 ?
B2 Ba4 B2 96.5(4) 5_565 1_565 ?
O8 Ba4 Ba6 122.69(15) . 1_565 ?
O8 Ba4 Ba6 50.19(14) 2_575 1_565 ?
O7 Ba4 Ba6 45.86(14) . 1_565 ?
O7 Ba4 Ba6 110.40(15) 2_575 1_565 ?
O2 Ba4 Ba6 142.02(15) . 1_565 ?
O2 Ba4 Ba6 63.69(15) 5_575 1_565 ?
O5 Ba4 Ba6 145.57(13) 2_565 1_565 ?
O5 Ba4 Ba6 46.55(13) 1_565 1_565 ?
B2 Ba4 Ba6 144.0(2) 5_565 1_565 ?
B2 Ba4 Ba6 59.4(2) 1_565 1_565 ?
O8 Ba4 Ba6 50.19(14) . . ?
O8 Ba4 Ba6 122.69(15) 2_575 . ?
O7 Ba4 Ba6 110.40(15) . . ?
O7 Ba4 Ba6 45.86(14) 2_575 . ?
O2 Ba4 Ba6 63.69(15) . . ?
O2 Ba4 Ba6 142.02(15) 5_575 . ?
O5 Ba4 Ba6 46.55(13) 2_565 . ?
O5 Ba4 Ba6 145.57(13) 1_565 . ?
B2 Ba4 Ba6 59.4(2) 5_565 . ?
B2 Ba4 Ba6 144.0(2) 1_565 . ?
Ba6 Ba4 Ba6 153.97(5) 1_565 . ?
O5 Ba5 O3 73.8(2) . . ?
O5 Ba5 O3 150.1(2) . 8_655 ?
O3 Ba5 O3 109.32(15) . 8_655 ?
O5 Ba5 O4 141.78(19) . 6_556 ?
O3 Ba5 O4 68.26(19) . 6_556 ?
O3 Ba5 O4 48.56(19) 8_655 6_556 ?
O5 Ba5 O1 113.6(2) . 1_545 ?
O3 Ba5 O1 86.2(2) . 1_545 ?
O3 Ba5 O1 96.3(2) 8_655 1_545 ?
O4 Ba5 O1 68.9(2) 6_556 1_545 ?
O5 Ba5 O4 125.85(19) . 3_546 ?
O3 Ba5 O4 150.9(2) . 3_546 ?
O3 Ba5 O4 65.55(18) 8_655 3_546 ?
O4 Ba5 O4 91.11(17) 6_556 3_546 ?
O1 Ba5 O4 66.8(2) 1_545 3_546 ?
O5 Ba5 B1 147.1(2) . 8_655 ?
O3 Ba5 B1 84.8(2) . 8_655 ?
O3 Ba5 B1 25.2(2) 8_655 8_655 ?
O4 Ba5 B1 25.8(2) 6_556 8_655 ?
O1 Ba5 B1 89.0(3) 1_545 8_655 ?
O4 Ba5 B1 84.2(2) 3_546 8_655 ?
O5 Ba5 O7 64.4(2) . 1_545 ?
O3 Ba5 O7 90.58(18) . 1_545 ?
O3 Ba5 O7 143.02(19) 8_655 1_545 ?
O4 Ba5 O7 119.47(19) 6_556 1_545 ?
O1 Ba5 O7 53.1(2) 1_545 1_545 ?
O4 Ba5 O7 81.78(17) 3_546 1_545 ?
B1 Ba5 O7 142.0(2) 8_655 1_545 ?
O5 Ba5 Cl1 87.42(16) . 1_545 ?
O3 Ba5 Cl1 125.71(16) . 1_545 ?
O3 Ba5 Cl1 66.31(16) 8_655 1_545 ?
O4 Ba5 Cl1 110.88(15) 6_556 1_545 ?
O1 Ba5 Cl1 146.68(17) 1_545 1_545 ?
O4 Ba5 Cl1 80.02(15) 3_546 1_545 ?
B1 Ba5 Cl1 85.2(2) 8_655 1_545 ?
O7 Ba5 Cl1 126.40(14) 1_545 1_545 ?
O5 Ba5 Ge1 85.54(16) . 1_545 ?
O3 Ba5 Ge1 78.36(15) . 1_545 ?
O3 Ba5 Ge1 124.36(15) 8_655 1_545 ?
O4 Ba5 Ge1 91.22(15) 6_556 1_545 ?
O1 Ba5 Ge1 28.09(16) 1_545 1_545 ?
O4 Ba5 Ge1 81.92(14) 3_546 1_545 ?
B1 Ba5 Ge1 114.7(2) 8_655 1_545 ?
O7 Ba5 Ge1 28.26(13) 1_545 1_545 ?
Cl1 Ba5 Ge1 151.55(7) 1_545 1_545 ?
O5 Ba5 Ba3 156.66(15) . 3_546 ?
O3 Ba5 Ba3 107.36(15) . 3_546 ?
O3 Ba5 Ba3 52.62(15) 8_655 3_546 ?
O4 Ba5 Ba3 48.39(14) 6_556 3_546 ?
O1 Ba5 Ba3 44.52(16) 1_545 3_546 ?
O4 Ba5 Ba3 45.51(13) 3_546 3_546 ?
B1 Ba5 Ba3 53.9(2) 8_655 3_546 ?
O7 Ba5 Ba3 92.30(14) 1_545 3_546 ?
Cl1 Ba5 Ba3 108.80(8) 1_545 3_546 ?
Ge1 Ba5 Ba3 72.18(7) 1_545 3_546 ?
O5 Ba5 Ba3 111.64(15) . . ?
O3 Ba5 Ba3 49.39(15) . . ?
O3 Ba5 Ba3 89.82(14) 8_655 . ?
O4 Ba5 Ba3 42.84(13) 6_556 . ?
O1 Ba5 Ba3 42.24(16) 1_545 . ?
O4 Ba5 Ba3 101.51(14) 3_546 . ?
B1 Ba5 Ba3 68.67(19) 8_655 . ?
O7 Ba5 Ba3 79.79(13) 1_545 . ?
Cl1 Ba5 Ba3 153.33(7) 1_545 . ?
Ge1 Ba5 Ba3 52.70(5) 1_545 . ?
Ba3 Ba5 Ba3 59.99(5) 3_546 . ?
O7 Ba6 O7 126.9(3) 1_545 2_575 ?
O7 Ba6 O5 154.00(19) 1_545 2_565 ?
O7 Ba6 O5 70.5(2) 2_575 2_565 ?
O7 Ba6 O5 70.5(2) 1_545 . ?
O7 Ba6 O5 154.00(19) 2_575 . ?
O5 Ba6 O5 101.7(3) 2_565 . ?
O7 Ba6 O8 113.8(2) 1_545 . ?
O7 Ba6 O8 71.2(2) 2_575 . ?
O5 Ba6 O8 89.2(2) 2_565 . ?
O5 Ba6 O8 84.21(19) . . ?
O7 Ba6 O8 71.2(2) 1_545 2_565 ?
O7 Ba6 O8 113.8(2) 2_575 2_565 ?
O5 Ba6 O8 84.21(19) 2_565 2_565 ?
O5 Ba6 O8 89.2(2) . 2_565 ?
O8 Ba6 O8 169.5(3) . 2_565 ?
O7 Ba6 O6 59.5(2) 1_545 1_545 ?
O7 Ba6 O6 75.8(2) 2_575 1_545 ?
O5 Ba6 O6 144.8(2) 2_565 1_545 ?
O5 Ba6 O6 104.4(2) . 1_545 ?
O8 Ba6 O6 70.5(2) . 1_545 ?
O8 Ba6 O6 119.2(2) 2_565 1_545 ?
O7 Ba6 O6 75.8(2) 1_545 5_576 ?
O7 Ba6 O6 59.5(2) 2_575 5_576 ?
O5 Ba6 O6 104.4(2) 2_565 5_576 ?
O5 Ba6 O6 144.8(2) . 5_576 ?
O8 Ba6 O6 119.2(2) . 5_576 ?
O8 Ba6 O6 70.5(2) 2_565 5_576 ?
O6 Ba6 O6 65.0(3) 1_545 5_576 ?
O7 Ba6 Ge1 29.72(15) 1_545 1_545 ?
O7 Ba6 Ge1 101.26(16) 2_575 1_545 ?
O5 Ba6 Ge1 170.19(14) 2_565 1_545 ?
O5 Ba6 Ge1 88.07(15) . 1_545 ?
O8 Ba6 Ge1 93.12(15) . 1_545 ?
O8 Ba6 Ge1 94.78(15) 2_565 1_545 ?
O6 Ba6 Ge1 29.79(17) 1_545 1_545 ?
O6 Ba6 Ge1 66.26(17) 5_576 1_545 ?
O7 Ba6 Ge1 101.26(16) 1_545 5_576 ?
O7 Ba6 Ge1 29.72(15) 2_575 5_576 ?
O5 Ba6 Ge1 88.07(15) 2_565 5_576 ?
O5 Ba6 Ge1 170.19(14) . 5_576 ?
O8 Ba6 Ge1 94.78(15) . 5_576 ?
O8 Ba6 Ge1 93.12(15) 2_565 5_576 ?
O6 Ba6 Ge1 66.26(17) 1_545 5_576 ?
O6 Ba6 Ge1 29.79(17) 5_576 5_576 ?
Ge1 Ba6 Ge1 82.24(7) 1_545 5_576 ?
O7 Ba6 B2 84.5(3) 1_545 . ?
O7 Ba6 B2 148.2(3) 2_575 . ?
O5 Ba6 B2 82.2(3) 2_565 . ?
O5 Ba6 B2 21.6(3) . . ?
O8 Ba6 B2 93.1(3) . . ?
O8 Ba6 B2 78.0(3) 2_565 . ?
O6 Ba6 B2 125.9(3) 1_545 . ?
O6 Ba6 B2 146.8(3) 5_576 . ?
Ge1 Ba6 B2 107.2(2) 1_545 . ?
Ge1 Ba6 B2 167.3(3) 5_576 . ?
O7 Ba6 B2 148.2(3) 1_545 5_565 ?
O7 Ba6 B2 84.5(3) 2_575 5_565 ?
O5 Ba6 B2 21.6(3) 2_565 5_565 ?
O5 Ba6 B2 82.2(3) . 5_565 ?
O8 Ba6 B2 78.0(3) . 5_565 ?
O8 Ba6 B2 93.1(3) 2_565 5_565 ?
O6 Ba6 B2 146.8(3) 1_545 5_565 ?
O6 Ba6 B2 125.9(3) 5_576 5_565 ?
Ge1 Ba6 B2 167.3(3) 1_545 5_565 ?
Ge1 Ba6 B2 107.2(2) 5_576 5_565 ?
B2 Ba6 B2 64.9(4) . 5_565 ?
O6 Ge1 O7 113.9(3) . . ?
O6 Ge1 O7 113.9(3) . 6_556 ?
O7 Ge1 O7 106.3(5) . 6_556 ?
O6 Ge1 O1 110.0(4) . . ?
O7 Ge1 O1 106.1(3) . . ?
O7 Ge1 O1 106.1(3) 6_556 . ?
O6 Ge1 Ba2 179.6(3) . . ?
O7 Ge1 Ba2 66.0(2) . . ?
O7 Ge1 Ba2 66.0(2) 6_556 . ?
O1 Ge1 Ba2 70.4(3) . . ?
O6 Ge1 Ba3 59.4(3) . 1_565 ?
O7 Ge1 Ba3 125.9(2) . 1_565 ?
O7 Ge1 Ba3 125.9(2) 6_556 1_565 ?
O1 Ge1 Ba3 50.6(3) . 1_565 ?
Ba2 Ge1 Ba3 121.00(6) . 1_565 ?
O6 Ge1 Ba6 63.15(17) . 1_565 ?
O7 Ge1 Ba6 50.8(2) . 1_565 ?
O7 Ge1 Ba6 125.0(2) 6_556 1_565 ?
O1 Ge1 Ba6 127.13(10) . 1_565 ?
Ba2 Ge1 Ba6 116.65(4) . 1_565 ?
Ba3 Ge1 Ba6 100.44(5) 1_565 1_565 ?
O6 Ge1 Ba6 63.15(17) . 5_576 ?
O7 Ge1 Ba6 125.0(2) . 5_576 ?
O7 Ge1 Ba6 50.8(2) 6_556 5_576 ?
O1 Ge1 Ba6 127.13(10) . 5_576 ?
Ba2 Ge1 Ba6 116.65(4) . 5_576 ?
Ba3 Ge1 Ba6 100.44(5) 1_565 5_576 ?
Ba6 Ge1 Ba6 97.76(7) 1_565 5_576 ?
O6 Ge1 Ba2 108.4(3) . 5_576 ?
O7 Ge1 Ba2 56.8(2) . 5_576 ?
O7 Ge1 Ba2 56.8(2) 6_556 5_576 ?
O1 Ge1 Ba2 141.6(3) . 5_576 ?
Ba2 Ge1 Ba2 71.21(4) . 5_576 ?
Ba3 Ge1 Ba2 167.79(5) 1_565 5_576 ?
Ba6 Ge1 Ba2 71.89(4) 1_565 5_576 ?
Ba6 Ge1 Ba2 71.89(4) 5_576 5_576 ?
O6 Ge1 Ba5 101.24(18) . 6_566 ?
O7 Ge1 Ba5 144.5(2) . 6_566 ?
O7 Ge1 Ba5 61.4(2) 6_556 6_566 ?
O1 Ge1 Ba5 53.84(4) . 6_566 ?
Ba2 Ge1 Ba5 78.97(3) . 6_566 ?
Ba3 Ge1 Ba5 67.67(4) 1_565 6_566 ?
Ba6 Ge1 Ba5 164.25(4) 1_565 6_566 ?
Ba6 Ge1 Ba5 75.29(6) 5_576 6_566 ?
Ba2 Ge1 Ba5 117.83(4) 5_576 6_566 ?
O6 Ge1 Ba5 101.24(18) . 1_565 ?
O7 Ge1 Ba5 61.4(2) . 1_565 ?
O7 Ge1 Ba5 144.5(2) 6_556 1_565 ?
O1 Ge1 Ba5 53.84(4) . 1_565 ?
Ba2 Ge1 Ba5 78.97(3) . 1_565 ?
Ba3 Ge1 Ba5 67.67(4) 1_565 1_565 ?
Ba6 Ge1 Ba5 75.29(6) 1_565 1_565 ?
Ba6 Ge1 Ba5 164.25(4) 5_576 1_565 ?
Ba2 Ge1 Ba5 117.83(4) 5_576 1_565 ?
Ba5 Ge1 Ba5 107.67(8) 6_566 1_565 ?
O8 B1 O3 123.2(9) . . ?
O8 B1 O4 120.0(8) . 3_556 ?
O3 B1 O4 116.8(8) . 3_556 ?
O8 B1 Ba2 71.0(5) . . ?
O3 B1 Ba2 136.2(7) . . ?
O4 B1 Ba2 65.7(5) 3_556 . ?
O8 B1 Ba3 138.4(7) . . ?
O3 B1 Ba3 70.3(5) . . ?
O4 B1 Ba3 62.5(5) 3_556 . ?
Ba2 B1 Ba3 74.6(3) . . ?
O8 B1 Ba5 150.4(7) . 8_665 ?
O3 B1 Ba5 60.6(5) . 8_665 ?
O4 B1 Ba5 65.8(5) 3_556 8_665 ?
Ba2 B1 Ba5 129.4(4) . 8_665 ?
Ba3 B1 Ba5 71.1(2) . 8_665 ?
O8 B1 Ba1 68.8(5) . . ?
O3 B1 Ba1 65.4(5) . . ?
O4 B1 Ba1 145.8(7) 3_556 . ?
Ba2 B1 Ba1 138.9(4) . . ?
Ba3 B1 Ba1 135.4(3) . . ?
Ba5 B1 Ba1 91.0(3) 8_665 . ?
O5 B2 O5 120.7(13) . 6 ?
O5 B2 O2 119.6(7) . 5_565 ?
O5 B2 O2 119.6(7) 6 5_565 ?
O5 B2 Ba1 67.8(7) . . ?
O5 B2 Ba1 67.8(7) 6 . ?
O2 B2 Ba1 141.3(10) 5_565 . ?
O5 B2 Ba4 144.9(9) . 5_565 ?
O5 B2 Ba4 70.2(5) 6 5_565 ?
O2 B2 Ba4 60.1(5) 5_565 5_565 ?
Ba1 B2 Ba4 137.4(2) . 5_565 ?
O5 B2 Ba4 70.2(5) . 1_545 ?
O5 B2 Ba4 144.9(9) 6 1_545 ?
O2 B2 Ba4 60.1(5) 5_565 1_545 ?
Ba1 B2 Ba4 137.4(2) . 1_545 ?
Ba4 B2 Ba4 83.5(4) 5_565 1_545 ?
O5 B2 Ba6 48.8(5) . . ?
O5 B2 Ba6 143.9(9) 6 . ?
O2 B2 Ba6 82.1(5) 5_565 . ?
Ba1 B2 Ba6 77.5(3) . . ?
Ba4 B2 Ba6 141.3(5) 5_565 . ?
Ba4 B2 Ba6 69.94(13) 1_545 . ?
O5 B2 Ba6 143.9(9) . 5_565 ?
O5 B2 Ba6 48.8(5) 6 5_565 ?
O2 B2 Ba6 82.1(5) 5_565 5_565 ?
Ba1 B2 Ba6 77.5(3) . 5_565 ?
Ba4 B2 Ba6 69.94(13) 5_565 5_565 ?
Ba4 B2 Ba6 141.3(5) 1_545 5_565 ?
Ba6 B2 Ba6 115.1(4) . 5_565 ?
Ba1 Cl1 Ba1 150.73(14) . 3 ?
Ba1 Cl1 Ba5 107.47(9) . 1_565 ?
Ba1 Cl1 Ba5 90.01(8) 3 1_565 ?
Ba1 Cl1 Ba5 107.47(9) . 6_565 ?
Ba1 Cl1 Ba5 90.01(8) 3 6_565 ?
Ba5 Cl1 Ba5 104.20(13) 1_565 6_565 ?
Ge1 O1 Ba3 168.2(4) . 3_556 ?
Ge1 O1 Ba3 98.7(3) . 1_565 ?
Ba3 O1 Ba3 93.1(3) 3_556 1_565 ?
Ge1 O1 Ba5 98.07(16) . 6_566 ?
Ba3 O1 Ba5 82.21(16) 3_556 6_566 ?
Ba3 O1 Ba5 88.28(16) 1_565 6_566 ?
Ge1 O1 Ba5 98.07(16) . 1_565 ?
Ba3 O1 Ba5 82.21(16) 3_556 1_565 ?
Ba3 O1 Ba5 88.28(16) 1_565 1_565 ?
Ba5 O1 Ba5 163.8(3) 6_566 1_565 ?
Ge1 O1 Ba2 76.7(3) . . ?
Ba3 O1 Ba2 91.4(2) 3_556 . ?
Ba3 O1 Ba2 175.5(3) 1_565 . ?
Ba5 O1 Ba2 92.34(16) 6_566 . ?
Ba5 O1 Ba2 92.34(16) 1_565 . ?
B2 O2 Ba1 138.3(8) 5_565 . ?
B2 O2 Ba4 94.0(5) 5_565 . ?
Ba1 O2 Ba4 111.9(2) . . ?
B2 O2 Ba4 94.0(5) 5_565 5_575 ?
Ba1 O2 Ba4 111.9(2) . 5_575 ?
Ba4 O2 Ba4 100.0(3) . 5_575 ?
B1 O3 Ba5 150.7(6) . . ?
B1 O3 Ba5 94.2(5) . 8_665 ?
Ba5 O3 Ba5 111.7(2) . 8_665 ?
B1 O3 Ba1 89.4(6) . . ?
Ba5 O3 Ba1 96.0(2) . . ?
Ba5 O3 Ba1 106.2(2) 8_665 . ?
B1 O3 Ba3 84.2(6) . . ?
Ba5 O3 Ba3 87.20(18) . . ?
Ba5 O3 Ba3 79.41(17) 8_665 . ?
Ba1 O3 Ba3 171.8(2) . . ?
B1 O4 Ba3 177.7(6) 3_546 . ?
B1 O4 Ba3 91.3(5) 3_546 3_546 ?
Ba3 O4 Ba3 88.4(2) . 3_546 ?
B1 O4 Ba2 87.6(5) 3_546 3_546 ?
Ba3 O4 Ba2 94.7(2) . 3_546 ?
Ba3 O4 Ba2 84.72(19) 3_546 3_546 ?
B1 O4 Ba5 88.4(5) 3_546 6_556 ?
Ba3 O4 Ba5 89.28(19) . 6_556 ?
Ba3 O4 Ba5 80.51(17) 3_546 6_556 ?
Ba2 O4 Ba5 164.6(3) 3_546 6_556 ?
B1 O4 Ba5 99.8(6) 3_546 3_556 ?
Ba3 O4 Ba5 80.53(17) . 3_556 ?
Ba3 O4 Ba5 168.9(3) 3_546 3_556 ?
Ba2 O4 Ba5 95.48(18) 3_546 3_556 ?
Ba5 O4 Ba5 99.9(2) 6_556 3_556 ?
B2 O5 Ba5 142.4(8) . . ?
B2 O5 Ba6 109.6(7) . . ?
Ba5 O5 Ba6 107.0(2) . . ?
B2 O5 Ba1 85.4(7) . . ?
Ba5 O5 Ba1 100.6(2) . . ?
Ba6 O5 Ba1 94.1(2) . . ?
B2 O5 Ba4 84.2(7) . 1_545 ?
Ba5 O5 Ba4 92.0(2) . 1_545 ?
Ba6 O5 Ba4 82.86(18) . 1_545 ?
Ba1 O5 Ba4 167.4(3) . 1_545 ?
Ge1 O6 Ba2 178.3(5) . 1_565 ?
Ge1 O6 Ba3 90.1(4) . 1_565 ?
Ba2 O6 Ba3 88.3(3) 1_565 1_565 ?
Ge1 O6 Ba6 87.1(2) . 1_565 ?
Ba2 O6 Ba6 93.8(2) 1_565 1_565 ?
Ba3 O6 Ba6 122.35(15) 1_565 1_565 ?
Ge1 O6 Ba6 87.1(2) . 5_576 ?
Ba2 O6 Ba6 93.8(2) 1_565 5_576 ?
Ba3 O6 Ba6 122.35(15) 1_565 5_576 ?
Ba6 O6 Ba6 115.0(3) 1_565 5_576 ?
Ge1 O7 Ba4 170.7(4) . . ?
Ge1 O7 Ba6 99.5(3) . 1_565 ?
Ba4 O7 Ba6 89.2(2) . 1_565 ?
Ge1 O7 Ba2 80.8(3) . . ?
Ba4 O7 Ba2 90.9(2) . . ?
Ba6 O7 Ba2 175.7(3) 1_565 . ?
Ge1 O7 Ba2 94.1(3) . 5_576 ?
Ba4 O7 Ba2 88.89(19) . 5_576 ?
Ba6 O7 Ba2 92.4(2) 1_565 5_576 ?
Ba2 O7 Ba2 83.34(18) . 5_576 ?
Ge1 O7 Ba5 90.3(3) . 1_565 ?
Ba4 O7 Ba5 85.68(19) . 1_565 ?
Ba6 O7 Ba5 94.0(2) 1_565 1_565 ?
Ba2 O7 Ba5 90.30(18) . 1_565 ?
Ba2 O7 Ba5 171.6(2) 5_576 1_565 ?
B1 O8 Ba4 160.9(6) . . ?
B1 O8 Ba6 112.0(5) . . ?
Ba4 O8 Ba6 85.8(2) . . ?
B1 O8 Ba2 83.3(6) . . ?
Ba4 O8 Ba2 90.4(2) . . ?
Ba6 O8 Ba2 89.17(19) . . ?
B1 O8 Ba1 86.1(6) . . ?
Ba4 O8 Ba1 102.3(2) . . ?
Ba6 O8 Ba1 86.81(18) . . ?
Ba2 O8 Ba1 166.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.403
_refine_diff_density_min         -2.209
_refine_diff_density_rms         0.404
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1058753'
_audit_update_record             
;
2015-04-09 deposited with the CCDC.
2015-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B3 Ba7 Br Ge O13'
_chemical_formula_weight         1354.31

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'
Ge Ge 0.1547 1.8001 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pbam '

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

_cell_length_a                   20.381(8)
_cell_length_b                   7.477(3)
_cell_length_c                   11.175(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1702.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2177
_cell_measurement_theta_min      4.00
_cell_measurement_theta_max      28.42

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2312
_exptl_absorpt_coefficient_mu    20.054
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4602
_exptl_absorpt_correction_T_max  0.649
_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  '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            10707
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         29.24
_reflns_number_total             2341
_reflns_number_gt                1920
_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)+(0.0224P)²+0.0000P] 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       0.00207(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2341
_refine_ls_number_parameters     87
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0630
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.22565(3) 0.96720(7) 0.5000 0.00959(13) Uani 1 2 d S . .
Ba2 Ba 0.12816(3) 0.88170(8) 0.0000 0.01263(14) Uani 1 2 d S . .
Ba3 Ba 0.08329(3) 0.63320(7) 0.5000 0.01002(14) Uani 1 2 d S . .
Ba4 Ba 0.0000 0.5000 0.18859(5) 0.00978(14) Uani 1 2 d S . .
Ba5 Ba 0.0000 1.0000 0.26832(5) 0.01370(14) Uani 1 2 d S . .
Ba6 Ba 0.18392(2) 1.29305(6) 0.23564(4) 0.01414(12) Uani 1 1 d . . .
Ge1 Ge 0.08318(5) 1.20874(13) 0.5000 0.0073(2) Uani 1 2 d S . .
Br1 Br 0.22145(6) 0.54710(15) 0.0000 0.0216(3) Uani 1 2 d S . .
B1 B 0.1599(4) 0.7741(10) 0.2780(7) 0.0096(15) Uiso 1 1 d . . .
B2 B 0.0483(5) 1.2209(14) 0.0000 0.009(2) Uiso 1 2 d S . .
O1 O 0.0154(3) 0.7241(9) 0.0000 0.0131(14) Uiso 1 2 d S . .
O2 O 0.3042(2) 1.1661(6) 0.6446(4) 0.0151(11) Uiso 1 1 d . . .
O3 O 0.1863(3) 0.9330(7) 0.2414(4) 0.0178(11) Uiso 1 1 d . . .
O4 O 0.0804(2) 1.1890(6) 0.1077(4) 0.0141(10) Uiso 1 1 d . . .
O5 O 0.0981(3) 0.7210(7) 0.2437(4) 0.0215(12) Uiso 1 1 d . . .
O6 O 0.0455(2) 1.3069(6) 0.3738(4) 0.0172(11) Uiso 1 1 d . . .
O7 O 0.1646(3) 1.2820(9) 0.5000 0.0166(15) Uiso 1 2 d S . .
O8 O 0.0809(4) 0.9765(9) 0.5000 0.0177(16) Uiso 1 2 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 O7 2.630(7) 3_546 ?
Ba1 O7 2.662(7) . ?
Ba1 O2 2.718(5) . ?
Ba1 O2 2.718(5) 6_556 ?
Ba1 O2 2.837(5) 3_546 ?
Ba1 O2 2.837(5) 8_655 ?
Ba1 O8 2.951(7) . ?
Ba1 O3 3.010(5) . ?
Ba1 O3 3.010(5) 6_556 ?
Ba1 B1 3.168(8) . ?
Ba1 B1 3.168(8) 6_556 ?
Ba1 Ge1 3.4195(15) . ?
Ba2 O1 2.583(7) . ?
Ba2 O4 2.770(5) . ?
Ba2 O4 2.770(5) 6 ?
Ba2 O3 2.971(5) . ?
Ba2 O3 2.971(5) 6 ?
Ba2 B2 3.014(11) . ?
Ba2 O5 3.039(5) 6 ?
Ba2 O5 3.039(5) . ?
Ba2 Br1 3.1424(15) . ?
Ba2 B1 3.274(8) 6 ?
Ba2 B1 3.274(8) . ?
Ba2 Br1 3.3052(17) 3 ?
Ba3 O8 2.567(7) . ?
Ba3 O2 2.815(5) 8_655 ?
Ba3 O2 2.815(5) 3_546 ?
Ba3 O6 2.922(5) 1_545 ?
Ba3 O6 2.922(5) 6_546 ?
Ba3 O5 2.954(5) 6_556 ?
Ba3 O5 2.954(5) . ?
Ba3 O6 3.014(5) 2_575 ?
Ba3 O6 3.014(5) 5_576 ?
Ba3 O7 3.106(7) 1_545 ?
Ba3 B1 3.115(8) 6_556 ?
Ba3 B1 3.115(8) . ?
Ba4 O5 2.667(5) . ?
Ba4 O5 2.667(5) 2_565 ?
Ba4 O6 2.688(5) 2_575 ?
Ba4 O6 2.688(5) 1_545 ?
Ba4 O1 2.711(4) 5_565 ?
Ba4 O1 2.711(4) . ?
Ba4 O4 2.985(5) 2_575 ?
Ba4 O4 2.985(5) 1_545 ?
Ba4 B2 3.125(8) 1_545 ?
Ba4 B2 3.125(8) 5_575 ?
Ba4 Ba5 3.8433(14) . ?
Ba4 Ba5 3.8433(14) 1_545 ?
Ba5 O6 2.741(5) . ?
Ba5 O6 2.741(5) 2_575 ?
Ba5 O4 2.811(5) 2_575 ?
Ba5 O4 2.811(5) . ?
Ba5 O5 2.903(5) . ?
Ba5 O5 2.903(5) 2_575 ?
Ba5 O8 3.074(4) . ?
Ba5 O8 3.074(4) 5_576 ?
Ba5 Ge1 3.4659(12) . ?
Ba5 Ge1 3.4659(12) 5_576 ?
Ba5 Ba4 3.8433(14) 1_565 ?
Ba6 O4 2.665(5) . ?
Ba6 O3 2.693(5) . ?
Ba6 O3 2.845(5) 8_665 ?
Ba6 O2 2.950(5) 6_556 ?
Ba6 O7 2.9813(15) . ?
Ba6 O2 3.103(5) 3_556 ?
Ba6 O6 3.217(5) . ?
Ba6 B1 3.221(8) 8_665 ?
Ba6 Br1 3.3357(12) 1_565 ?
Ba6 Ge1 3.6524(13) . ?
Ba6 Ba1 3.7175(11) 3_556 ?
Ba6 Br1 3.7463(13) 3 ?
Ge1 O8 1.737(7) . ?
Ge1 O7 1.748(7) . ?
Ge1 O6 1.766(5) 6_556 ?
Ge1 O6 1.766(5) . ?
Ge1 Ba3 3.1738(16) 1_565 ?
Ge1 Ba5 3.4659(12) 5_576 ?
Ge1 Ba3 3.5926(17) 5_576 ?
Ge1 Ba6 3.6524(13) 6_556 ?
Br1 Ba2 3.3052(17) 3_545 ?
Br1 Ba6 3.3357(12) 6_545 ?
Br1 Ba6 3.3357(12) 1_545 ?
Br1 Ba6 3.7463(13) 8_655 ?
Br1 Ba6 3.7463(13) 3_545 ?
B1 O3 1.367(9) . ?
B1 O5 1.374(9) . ?
B1 O2 1.391(9) 3_546 ?
B1 Ba6 3.221(8) 8_655 ?
B2 O1 1.362(12) 5_575 ?
B2 O4 1.390(7) . ?
B2 O4 1.390(7) 6 ?
B2 Ba4 3.125(8) 1_565 ?
B2 Ba4 3.125(8) 5_575 ?
O1 B2 1.362(12) 5_575 ?
O1 Ba4 2.711(4) 5_565 ?
O2 B1 1.391(9) 3_556 ?
O2 Ba3 2.815(5) 3_556 ?
O2 Ba1 2.837(5) 3_556 ?
O2 Ba6 2.950(5) 6_556 ?
O2 Ba6 3.103(5) 3_546 ?
O3 Ba6 2.845(5) 8_655 ?
O4 Ba4 2.985(5) 1_565 ?
O6 Ba4 2.688(5) 1_565 ?
O6 Ba3 2.922(5) 1_565 ?
O6 Ba3 3.014(5) 5_576 ?
O7 Ba1 2.630(7) 3_556 ?
O7 Ba6 2.9813(15) 6_556 ?
O7 Ba3 3.106(7) 1_565 ?
O8 Ba5 3.074(4) 5_576 ?

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
O7 Ba1 O7 149.6(2) 3_546 . ?
O7 Ba1 O2 77.72(16) 3_546 . ?
O7 Ba1 O2 77.96(16) . . ?
O7 Ba1 O2 77.72(16) 3_546 6_556 ?
O7 Ba1 O2 77.96(16) . 6_556 ?
O2 Ba1 O2 72.9(2) . 6_556 ?
O7 Ba1 O2 76.38(16) 3_546 3_546 ?
O7 Ba1 O2 126.97(15) . 3_546 ?
O2 Ba1 O2 154.04(11) . 3_546 ?
O2 Ba1 O2 102.83(16) 6_556 3_546 ?
O7 Ba1 O2 76.38(16) 3_546 8_655 ?
O7 Ba1 O2 126.97(15) . 8_655 ?
O2 Ba1 O2 102.83(16) . 8_655 ?
O2 Ba1 O2 154.04(11) 6_556 8_655 ?
O2 Ba1 O2 69.42(19) 3_546 8_655 ?
O7 Ba1 O8 149.6(2) 3_546 . ?
O7 Ba1 O8 60.8(2) . . ?
O2 Ba1 O8 125.19(14) . . ?
O2 Ba1 O8 125.19(14) 6_556 . ?
O2 Ba1 O8 78.71(15) 3_546 . ?
O2 Ba1 O8 78.71(15) 8_655 . ?
O7 Ba1 O3 100.46(10) 3_546 . ?
O7 Ba1 O3 87.18(11) . . ?
O2 Ba1 O3 140.73(14) . . ?
O2 Ba1 O3 68.44(14) 6_556 . ?
O2 Ba1 O3 47.83(14) 3_546 . ?
O2 Ba1 O3 114.97(14) 8_655 . ?
O8 Ba1 O3 74.69(10) . . ?
O7 Ba1 O3 100.46(10) 3_546 6_556 ?
O7 Ba1 O3 87.18(11) . 6_556 ?
O2 Ba1 O3 68.44(14) . 6_556 ?
O2 Ba1 O3 140.73(14) 6_556 6_556 ?
O2 Ba1 O3 114.97(14) 3_546 6_556 ?
O2 Ba1 O3 47.83(14) 8_655 6_556 ?
O8 Ba1 O3 74.69(10) . 6_556 ?
O3 Ba1 O3 147.5(2) . 6_556 ?
O7 Ba1 B1 96.86(17) 3_546 . ?
O7 Ba1 B1 101.86(17) . . ?
O2 Ba1 B1 164.62(18) . . ?
O2 Ba1 B1 91.90(17) 6_556 . ?
O2 Ba1 B1 26.05(16) 3_546 . ?
O2 Ba1 B1 89.62(17) 8_655 . ?
O8 Ba1 B1 65.66(16) . . ?
O3 Ba1 B1 25.41(16) . . ?
O3 Ba1 B1 126.91(18) 6_556 . ?
O7 Ba1 B1 96.86(17) 3_546 6_556 ?
O7 Ba1 B1 101.86(17) . 6_556 ?
O2 Ba1 B1 91.90(17) . 6_556 ?
O2 Ba1 B1 164.62(18) 6_556 6_556 ?
O2 Ba1 B1 89.62(17) 3_546 6_556 ?
O2 Ba1 B1 26.05(16) 8_655 6_556 ?
O8 Ba1 B1 65.66(16) . 6_556 ?
O3 Ba1 B1 126.91(18) . 6_556 ?
O3 Ba1 B1 25.41(16) 6_556 6_556 ?
B1 Ba1 B1 103.1(3) . 6_556 ?
O7 Ba1 Ge1 179.90(15) 3_546 . ?
O7 Ba1 Ge1 30.27(15) . . ?
O2 Ba1 Ge1 102.20(11) . . ?
O2 Ba1 Ge1 102.20(11) 6_556 . ?
O2 Ba1 Ge1 103.71(10) 3_546 . ?
O2 Ba1 Ge1 103.71(10) 8_655 . ?
O8 Ba1 Ge1 30.54(14) . . ?
O3 Ba1 Ge1 79.56(10) . . ?
O3 Ba1 Ge1 79.56(10) 6_556 . ?
B1 Ba1 Ge1 83.20(14) . . ?
B1 Ba1 Ge1 83.20(14) 6_556 . ?
O1 Ba2 O4 93.75(17) . . ?
O1 Ba2 O4 93.75(17) . 6 ?
O4 Ba2 O4 51.5(2) . 6 ?
O1 Ba2 O3 114.46(10) . . ?
O4 Ba2 O3 68.84(14) . . ?
O4 Ba2 O3 115.31(14) 6 . ?
O1 Ba2 O3 114.46(10) . 6 ?
O4 Ba2 O3 115.31(14) . 6 ?
O4 Ba2 O3 68.84(14) 6 6 ?
O3 Ba2 O3 130.4(2) . 6 ?
O1 Ba2 B2 84.5(2) . . ?
O4 Ba2 B2 27.39(12) . . ?
O4 Ba2 B2 27.39(12) 6 . ?
O3 Ba2 B2 96.13(13) . . ?
O3 Ba2 B2 96.13(13) 6 . ?
O1 Ba2 O5 68.93(11) . 6 ?
O4 Ba2 O5 130.26(14) . 6 ?
O4 Ba2 O5 82.41(14) 6 6 ?
O3 Ba2 O5 160.90(14) . 6 ?
O3 Ba2 O5 46.99(14) 6 6 ?
B2 Ba2 O5 102.94(13) . 6 ?
O1 Ba2 O5 68.93(11) . . ?
O4 Ba2 O5 82.41(14) . . ?
O4 Ba2 O5 130.26(14) 6 . ?
O3 Ba2 O5 46.99(14) . . ?
O3 Ba2 O5 160.90(14) 6 . ?
B2 Ba2 O5 102.94(13) . . ?
O5 Ba2 O5 127.3(2) 6 . ?
O1 Ba2 Br1 100.09(15) . . ?
O4 Ba2 Br1 150.81(10) . . ?
O4 Ba2 Br1 150.81(10) 6 . ?
O3 Ba2 Br1 82.03(10) . . ?
O3 Ba2 Br1 82.03(10) 6 . ?
B2 Ba2 Br1 175.5(2) . . ?
O5 Ba2 Br1 78.88(10) 6 . ?
O5 Ba2 Br1 78.88(10) . . ?
O1 Ba2 B1 93.65(15) . 6 ?
O4 Ba2 B1 133.28(16) . 6 ?
O4 Ba2 B1 82.03(17) 6 6 ?
O3 Ba2 B1 144.52(17) . 6 ?
O3 Ba2 B1 24.69(16) 6 6 ?
B2 Ba2 B1 108.28(13) . 6 ?
O5 Ba2 B1 24.79(16) 6 6 ?
O5 Ba2 B1 142.47(16) . 6 ?
Br1 Ba2 B1 71.62(13) . 6 ?
O1 Ba2 B1 93.65(15) . . ?
O4 Ba2 B1 82.03(17) . . ?
O4 Ba2 B1 133.28(16) 6 . ?
O3 Ba2 B1 24.69(16) . . ?
O3 Ba2 B1 144.52(17) 6 . ?
B2 Ba2 B1 108.28(13) . . ?
O5 Ba2 B1 142.47(16) 6 . ?
O5 Ba2 B1 24.79(16) . . ?
Br1 Ba2 B1 71.62(14) . . ?
B1 Ba2 B1 143.2(3) 6 . ?
O1 Ba2 Br1 174.83(15) . 3 ?
O4 Ba2 Br1 90.90(10) . 3 ?
O4 Ba2 Br1 90.90(10) 6 3 ?
O3 Ba2 Br1 65.27(10) . 3 ?
O3 Ba2 Br1 65.27(10) 6 3 ?
B2 Ba2 Br1 100.7(2) . 3 ?
O5 Ba2 Br1 109.55(10) 6 3 ?
O5 Ba2 Br1 109.55(10) . 3 ?
Br1 Ba2 Br1 74.74(3) . 3 ?
B1 Ba2 Br1 84.76(14) 6 3 ?
B1 Ba2 Br1 84.76(14) . 3 ?
O8 Ba3 O2 85.89(16) . 8_655 ?
O8 Ba3 O2 85.89(16) . 3_546 ?
O2 Ba3 O2 70.0(2) 8_655 3_546 ?
O8 Ba3 O6 146.09(13) . 1_545 ?
O2 Ba3 O6 124.37(14) 8_655 1_545 ?
O2 Ba3 O6 90.60(14) 3_546 1_545 ?
O8 Ba3 O6 146.09(13) . 6_546 ?
O2 Ba3 O6 90.60(14) 8_655 6_546 ?
O2 Ba3 O6 124.37(14) 3_546 6_546 ?
O6 Ba3 O6 57.74(19) 1_545 6_546 ?
O8 Ba3 O5 77.27(10) . 6_556 ?
O2 Ba3 O5 48.76(15) 8_655 6_556 ?
O2 Ba3 O5 116.97(15) 3_546 6_556 ?
O6 Ba3 O5 132.91(14) 1_545 6_556 ?
O6 Ba3 O5 75.20(14) 6_546 6_556 ?
O8 Ba3 O5 77.27(10) . . ?
O2 Ba3 O5 116.97(15) 8_655 . ?
O2 Ba3 O5 48.76(15) 3_546 . ?
O6 Ba3 O5 75.20(14) 1_545 . ?
O6 Ba3 O5 132.91(14) 6_546 . ?
O5 Ba3 O5 151.7(2) 6_556 . ?
O8 Ba3 O6 80.48(17) . 2_575 ?
O2 Ba3 O6 164.79(14) 8_655 2_575 ?
O2 Ba3 O6 115.33(14) 3_546 2_575 ?
O6 Ba3 O6 70.65(17) 1_545 2_575 ?
O6 Ba3 O6 96.93(13) 6_546 2_575 ?
O5 Ba3 O6 120.66(14) 6_556 2_575 ?
O5 Ba3 O6 66.57(14) . 2_575 ?
O8 Ba3 O6 80.48(17) . 5_576 ?
O2 Ba3 O6 115.33(14) 8_655 5_576 ?
O2 Ba3 O6 164.79(14) 3_546 5_576 ?
O6 Ba3 O6 96.93(13) 1_545 5_576 ?
O6 Ba3 O6 70.65(17) 6_546 5_576 ?
O5 Ba3 O6 66.57(14) 6_556 5_576 ?
O5 Ba3 O6 120.66(14) . 5_576 ?
O6 Ba3 O6 55.82(19) 2_575 5_576 ?
O8 Ba3 O7 148.8(2) . 1_545 ?
O2 Ba3 O7 68.85(14) 8_655 1_545 ?
O2 Ba3 O7 68.85(14) 3_546 1_545 ?
O6 Ba3 O7 55.56(14) 1_545 1_545 ?
O6 Ba3 O7 55.56(14) 6_546 1_545 ?
O5 Ba3 O7 97.66(11) 6_556 1_545 ?
O5 Ba3 O7 97.66(11) . 1_545 ?
O6 Ba3 O7 126.21(14) 2_575 1_545 ?
O6 Ba3 O7 126.21(14) 5_576 1_545 ?
O8 Ba3 B1 70.83(16) . 6_556 ?
O2 Ba3 B1 26.52(17) 8_655 6_556 ?
O2 Ba3 B1 91.10(18) 3_546 6_556 ?
O6 Ba3 B1 143.04(17) 1_545 6_556 ?
O6 Ba3 B1 91.72(17) 6_546 6_556 ?
O5 Ba3 B1 26.00(17) 6_556 6_556 ?
O5 Ba3 B1 130.22(19) . 6_556 ?
O6 Ba3 B1 139.40(17) 2_575 6_556 ?
O6 Ba3 B1 90.78(18) 5_576 6_556 ?
O7 Ba3 B1 91.05(16) 1_545 6_556 ?
O8 Ba3 B1 70.83(16) . . ?
O2 Ba3 B1 91.10(18) 8_655 . ?
O2 Ba3 B1 26.52(17) 3_546 . ?
O6 Ba3 B1 91.72(17) 1_545 . ?
O6 Ba3 B1 143.04(17) 6_546 . ?
O5 Ba3 B1 130.22(19) 6_556 . ?
O5 Ba3 B1 26.00(17) . . ?
O6 Ba3 B1 90.78(18) 2_575 . ?
O6 Ba3 B1 139.40(17) 5_576 . ?
O7 Ba3 B1 91.05(16) 1_545 . ?
B1 Ba3 B1 105.6(3) 6_556 . ?
O5 Ba4 O5 153.3(2) . 2_565 ?
O5 Ba4 O6 75.41(15) . 2_575 ?
O5 Ba4 O6 84.05(15) 2_565 2_575 ?
O5 Ba4 O6 84.05(15) . 1_545 ?
O5 Ba4 O6 75.41(15) 2_565 1_545 ?
O6 Ba4 O6 79.3(2) 2_575 1_545 ?
O5 Ba4 O1 130.51(18) . 5_565 ?
O5 Ba4 O1 73.12(17) 2_565 5_565 ?
O6 Ba4 O1 152.94(18) 2_575 5_565 ?
O6 Ba4 O1 107.83(16) 1_545 5_565 ?
O5 Ba4 O1 73.12(17) . . ?
O5 Ba4 O1 130.51(18) 2_565 . ?
O6 Ba4 O1 107.83(16) 2_575 . ?
O6 Ba4 O1 152.94(18) 1_545 . ?
O1 Ba4 O1 78.0(2) 5_565 . ?
O5 Ba4 O4 89.92(15) . 2_575 ?
O5 Ba4 O4 98.12(15) 2_565 2_575 ?
O6 Ba4 O4 68.00(14) 2_575 2_575 ?
O6 Ba4 O4 147.25(14) 1_545 2_575 ?
O1 Ba4 O4 100.52(16) 5_565 2_575 ?
O1 Ba4 O4 49.18(17) . 2_575 ?
O5 Ba4 O4 98.12(15) . 1_545 ?
O5 Ba4 O4 89.92(15) 2_565 1_545 ?
O6 Ba4 O4 147.25(14) 2_575 1_545 ?
O6 Ba4 O4 68.00(14) 1_545 1_545 ?
O1 Ba4 O4 49.18(17) 5_565 1_545 ?
O1 Ba4 O4 100.52(16) . 1_545 ?
O4 Ba4 O4 144.72(18) 2_575 1_545 ?
O5 Ba4 B2 109.5(2) . 1_545 ?
O5 Ba4 B2 88.8(2) 2_565 1_545 ?
O6 Ba4 B2 170.57(18) 2_575 1_545 ?
O6 Ba4 B2 92.96(17) 1_545 1_545 ?
O1 Ba4 B2 25.8(2) 5_565 1_545 ?
O1 Ba4 B2 81.49(18) . 1_545 ?
O4 Ba4 B2 119.26(17) 2_575 1_545 ?
O4 Ba4 B2 26.17(17) 1_545 1_545 ?
O5 Ba4 B2 88.8(2) . 5_575 ?
O5 Ba4 B2 109.5(2) 2_565 5_575 ?
O6 Ba4 B2 92.96(17) 2_575 5_575 ?
O6 Ba4 B2 170.57(18) 1_545 5_575 ?
O1 Ba4 B2 81.49(18) 5_565 5_575 ?
O1 Ba4 B2 25.8(2) . 5_575 ?
O4 Ba4 B2 26.17(17) 2_575 5_575 ?
O4 Ba4 B2 119.26(17) 1_545 5_575 ?
B2 Ba4 B2 95.2(3) 1_545 5_575 ?
O5 Ba4 Ba5 48.97(11) . . ?
O5 Ba4 Ba5 123.32(11) 2_565 . ?
O6 Ba4 Ba5 45.50(10) 2_575 . ?
O6 Ba4 Ba5 110.13(11) 1_545 . ?
O1 Ba4 Ba5 141.41(11) 5_565 . ?
O1 Ba4 Ba5 65.09(11) . . ?
O4 Ba4 Ba5 46.55(9) 2_575 . ?
O4 Ba4 Ba5 145.91(9) 1_545 . ?
B2 Ba4 Ba5 143.70(17) 1_545 . ?
B2 Ba4 Ba5 60.45(15) 5_575 . ?
O5 Ba4 Ba5 123.32(11) . 1_545 ?
O5 Ba4 Ba5 48.97(11) 2_565 1_545 ?
O6 Ba4 Ba5 110.13(11) 2_575 1_545 ?
O6 Ba4 Ba5 45.50(10) 1_545 1_545 ?
O1 Ba4 Ba5 65.09(11) 5_565 1_545 ?
O1 Ba4 Ba5 141.41(11) . 1_545 ?
O4 Ba4 Ba5 145.91(9) 2_575 1_545 ?
O4 Ba4 Ba5 46.55(9) 1_545 1_545 ?
B2 Ba4 Ba5 60.45(15) 1_545 1_545 ?
B2 Ba4 Ba5 143.70(17) 5_575 1_545 ?
Ba5 Ba4 Ba5 153.19(3) . 1_545 ?
O6 Ba5 O6 129.1(2) . 2_575 ?
O6 Ba5 O4 153.18(14) . 2_575 ?
O6 Ba5 O4 69.92(14) 2_575 2_575 ?
O6 Ba5 O4 69.92(14) . . ?
O6 Ba5 O4 153.18(14) 2_575 . ?
O4 Ba5 O4 100.6(2) 2_575 . ?
O6 Ba5 O5 114.15(15) . . ?
O6 Ba5 O5 70.88(15) 2_575 . ?
O4 Ba5 O5 88.85(14) 2_575 . ?
O4 Ba5 O5 84.21(14) . . ?
O6 Ba5 O5 70.88(15) . 2_575 ?
O6 Ba5 O5 114.15(15) 2_575 2_575 ?
O4 Ba5 O5 84.21(14) 2_575 2_575 ?
O4 Ba5 O5 88.85(14) . 2_575 ?
O5 Ba5 O5 169.1(2) . 2_575 ?
O6 Ba5 O8 60.30(17) . . ?
O6 Ba5 O8 76.79(17) 2_575 . ?
O4 Ba5 O8 145.24(16) 2_575 . ?
O4 Ba5 O8 104.73(16) . . ?
O5 Ba5 O8 70.68(16) . . ?
O5 Ba5 O8 119.36(16) 2_575 . ?
O6 Ba5 O8 76.79(17) . 5_576 ?
O6 Ba5 O8 60.30(17) 2_575 5_576 ?
O4 Ba5 O8 104.73(16) 2_575 5_576 ?
O4 Ba5 O8 145.24(16) . 5_576 ?
O5 Ba5 O8 119.36(16) . 5_576 ?
O5 Ba5 O8 70.68(16) 2_575 5_576 ?
O8 Ba5 O8 65.3(2) . 5_576 ?
O6 Ba5 Ge1 30.28(10) . . ?
O6 Ba5 Ge1 102.79(11) 2_575 . ?
O4 Ba5 Ge1 171.26(10) 2_575 . ?
O4 Ba5 Ge1 88.03(10) . . ?
O5 Ba5 Ge1 93.29(11) . . ?
O5 Ba5 Ge1 94.83(11) 2_575 . ?
O8 Ba5 Ge1 30.06(13) . . ?
O8 Ba5 Ge1 66.88(13) 5_576 . ?
O6 Ba5 Ge1 102.79(11) . 5_576 ?
O6 Ba5 Ge1 30.28(10) 2_575 5_576 ?
O4 Ba5 Ge1 88.03(10) 2_575 5_576 ?
O4 Ba5 Ge1 171.26(10) . 5_576 ?
O5 Ba5 Ge1 94.83(11) . 5_576 ?
O5 Ba5 Ge1 93.29(11) 2_575 5_576 ?
O8 Ba5 Ge1 66.88(13) . 5_576 ?
O8 Ba5 Ge1 30.06(13) 5_576 5_576 ?
Ge1 Ba5 Ge1 83.34(4) . 5_576 ?
O6 Ba5 Ba4 156.05(10) . . ?
O6 Ba5 Ba4 44.39(10) 2_575 . ?
O4 Ba5 Ba4 50.44(10) 2_575 . ?
O4 Ba5 Ba4 109.93(10) . . ?
O5 Ba5 Ba4 43.87(11) . . ?
O5 Ba5 Ba4 132.61(11) 2_575 . ?
O8 Ba5 Ba4 98.02(13) . . ?
O8 Ba5 Ba4 104.53(13) 5_576 . ?
Ge1 Ba5 Ba4 127.68(2) . . ?
Ge1 Ba5 Ba4 74.64(2) 5_576 . ?
O6 Ba5 Ba4 44.39(10) . 1_565 ?
O6 Ba5 Ba4 156.05(10) 2_575 1_565 ?
O4 Ba5 Ba4 109.93(10) 2_575 1_565 ?
O4 Ba5 Ba4 50.44(10) . 1_565 ?
O5 Ba5 Ba4 132.61(11) . 1_565 ?
O5 Ba5 Ba4 43.87(11) 2_575 1_565 ?
O8 Ba5 Ba4 104.53(13) . 1_565 ?
O8 Ba5 Ba4 98.02(13) 5_576 1_565 ?
Ge1 Ba5 Ba4 74.64(2) . 1_565 ?
Ge1 Ba5 Ba4 127.68(2) 5_576 1_565 ?
Ba4 Ba5 Ba4 153.19(3) . 1_565 ?
O4 Ba6 O3 74.66(15) . . ?
O4 Ba6 O3 148.82(14) . 8_665 ?
O3 Ba6 O3 110.50(12) . 8_665 ?
O4 Ba6 O2 143.85(14) . 6_556 ?
O3 Ba6 O2 69.66(14) . 6_556 ?
O3 Ba6 O2 48.36(14) 8_665 6_556 ?
O4 Ba6 O7 114.78(17) . . ?
O3 Ba6 O7 87.19(17) . . ?
O3 Ba6 O7 96.34(17) 8_665 . ?
O2 Ba6 O7 69.57(17) 6_556 . ?
O4 Ba6 O2 123.75(14) . 3_556 ?
O3 Ba6 O2 152.46(14) . 3_556 ?
O3 Ba6 O2 65.62(14) 8_665 3_556 ?
O2 Ba6 O2 91.65(12) 6_556 3_556 ?
O7 Ba6 O2 66.91(16) . 3_556 ?
O4 Ba6 O6 64.70(14) . . ?
O3 Ba6 O6 92.11(14) . . ?
O3 Ba6 O6 142.41(13) 8_665 . ?
O2 Ba6 O6 121.42(13) 6_556 . ?
O7 Ba6 O6 53.84(16) . . ?
O2 Ba6 O6 80.36(13) 3_556 . ?
O4 Ba6 B1 148.03(17) . 8_665 ?
O3 Ba6 B1 86.24(17) . 8_665 ?
O3 Ba6 B1 25.08(16) 8_665 8_665 ?
O2 Ba6 B1 25.57(16) 6_556 8_665 ?
O7 Ba6 B1 89.05(19) . 8_665 ?
O2 Ba6 B1 84.22(16) 3_556 8_665 ?
O6 Ba6 B1 142.88(16) . 8_665 ?
O4 Ba6 Br1 85.66(11) . 1_565 ?
O3 Ba6 Br1 125.72(11) . 1_565 ?
O3 Ba6 Br1 66.12(10) 8_665 1_565 ?
O2 Ba6 Br1 110.54(10) 6_556 1_565 ?
O7 Ba6 Br1 145.92(13) . 1_565 ?
O2 Ba6 Br1 79.09(9) 3_556 1_565 ?
O6 Ba6 Br1 124.16(9) . 1_565 ?
B1 Ba6 Br1 85.10(14) 8_665 1_565 ?
O4 Ba6 Ge1 86.47(11) . . ?
O3 Ba6 Ge1 79.54(11) . . ?
O3 Ba6 Ge1 124.60(10) 8_665 . ?
O2 Ba6 Ge1 92.56(10) 6_556 . ?
O7 Ba6 Ge1 28.32(14) . . ?
O2 Ba6 Ge1 81.38(9) 3_556 . ?
O6 Ba6 Ge1 28.91(9) . . ?
B1 Ba6 Ge1 115.41(14) 8_665 . ?
Br1 Ba6 Ge1 149.96(3) 1_565 . ?
O4 Ba6 Ba1 157.10(10) . 3_556 ?
O3 Ba6 Ba1 108.79(11) . 3_556 ?
O3 Ba6 Ba1 52.58(10) 8_665 3_556 ?
O2 Ba6 Ba1 48.71(9) 6_556 3_556 ?
O7 Ba6 Ba1 44.57(14) . 3_556 ?
O2 Ba6 Ba1 45.87(9) 3_556 3_556 ?
O6 Ba6 Ba1 92.42(9) . 3_556 ?
B1 Ba6 Ba1 53.75(14) 8_665 3_556 ?
Br1 Ba6 Ba1 108.31(3) 1_565 3_556 ?
Ge1 Ba6 Ba1 72.33(3) . 3_556 ?
O4 Ba6 Br1 83.52(11) . 3 ?
O3 Ba6 Br1 61.10(11) . 3 ?
O3 Ba6 Br1 73.61(10) 8_665 3 ?
O2 Ba6 Br1 74.52(10) 6_556 3 ?
O7 Ba6 Br1 138.64(14) . 3 ?
O2 Ba6 Br1 134.77(9) 3_556 3 ?
O6 Ba6 Br1 143.55(9) . 3 ?
B1 Ba6 Br1 64.72(14) 8_665 3 ?
Br1 Ba6 Br1 66.84(3) 1_565 3 ?
Ge1 Ba6 Br1 140.64(3) . 3 ?
Ba1 Ba6 Br1 118.37(3) 3_556 3 ?
O8 Ge1 O7 109.8(3) . . ?
O8 Ge1 O6 113.8(2) . 6_556 ?
O7 Ge1 O6 106.4(2) . 6_556 ?
O8 Ge1 O6 113.8(2) . . ?
O7 Ge1 O6 106.4(2) . . ?
O6 Ge1 O6 106.1(3) 6_556 . ?
O8 Ge1 Ba3 178.5(2) . 1_565 ?
O7 Ge1 Ba3 71.7(2) . 1_565 ?
O6 Ge1 Ba3 65.46(16) 6_556 1_565 ?
O6 Ge1 Ba3 65.46(16) . 1_565 ?
O8 Ge1 Ba1 59.7(2) . . ?
O7 Ge1 Ba1 50.1(2) . . ?
O6 Ge1 Ba1 126.06(16) 6_556 . ?
O6 Ge1 Ba1 126.06(16) . . ?
Ba3 Ge1 Ba1 121.84(4) 1_565 . ?
O8 Ge1 Ba5 62.39(13) . . ?
O7 Ge1 Ba5 127.27(8) . . ?
O6 Ge1 Ba5 124.84(17) 6_556 . ?
O6 Ge1 Ba5 51.52(16) . . ?
Ba3 Ge1 Ba5 116.79(2) 1_565 . ?
Ba1 Ge1 Ba5 100.22(3) . . ?
O8 Ge1 Ba5 62.39(13) . 5_576 ?
O7 Ge1 Ba5 127.27(8) . 5_576 ?
O6 Ge1 Ba5 51.52(16) 6_556 5_576 ?
O6 Ge1 Ba5 124.84(17) . 5_576 ?
Ba3 Ge1 Ba5 116.79(2) 1_565 5_576 ?
Ba1 Ge1 Ba5 100.22(3) . 5_576 ?
Ba5 Ge1 Ba5 96.66(4) . 5_576 ?
O8 Ge1 Ba3 107.7(2) . 5_576 ?
O7 Ge1 Ba3 142.5(2) . 5_576 ?
O6 Ge1 Ba3 56.82(17) 6_556 5_576 ?
O6 Ge1 Ba3 56.82(17) . 5_576 ?
Ba3 Ge1 Ba3 70.83(3) 1_565 5_576 ?
Ba1 Ge1 Ba3 167.32(3) . 5_576 ?
Ba5 Ge1 Ba3 71.71(2) . 5_576 ?
Ba5 Ge1 Ba3 71.71(2) 5_576 5_576 ?
O8 Ge1 Ba6 100.82(14) . 6_556 ?
O7 Ge1 Ba6 53.99(2) . 6_556 ?
O6 Ge1 Ba6 61.74(17) 6_556 6_556 ?
O6 Ge1 Ba6 144.97(16) . 6_556 ?
Ba3 Ge1 Ba6 80.04(2) 1_565 6_556 ?
Ba1 Ge1 Ba6 67.28(2) . 6_556 ?
Ba5 Ge1 Ba6 163.11(3) . 6_556 ?
Ba5 Ge1 Ba6 75.43(3) 5_576 6_556 ?
Ba3 Ge1 Ba6 118.30(2) 5_576 6_556 ?
O8 Ge1 Ba6 100.82(14) . . ?
O7 Ge1 Ba6 53.99(2) . . ?
O6 Ge1 Ba6 144.97(16) 6_556 . ?
O6 Ge1 Ba6 61.74(17) . . ?
Ba3 Ge1 Ba6 80.04(2) 1_565 . ?
Ba1 Ge1 Ba6 67.28(2) . . ?
Ba5 Ge1 Ba6 75.43(3) . . ?
Ba5 Ge1 Ba6 163.11(3) 5_576 . ?
Ba3 Ge1 Ba6 118.30(2) 5_576 . ?
Ba6 Ge1 Ba6 107.96(4) 6_556 . ?
Ba2 Br1 Ba2 149.21(4) . 3_545 ?
Ba2 Br1 Ba6 108.34(3) . 6_545 ?
Ba2 Br1 Ba6 89.98(3) 3_545 6_545 ?
Ba2 Br1 Ba6 108.34(3) . 1_545 ?
Ba2 Br1 Ba6 89.98(3) 3_545 1_545 ?
Ba6 Br1 Ba6 104.25(4) 6_545 1_545 ?
Ba2 Br1 Ba6 85.45(3) . 8_655 ?
Ba2 Br1 Ba6 72.92(3) 3_545 8_655 ?
Ba6 Br1 Ba6 162.25(4) 6_545 8_655 ?
Ba6 Br1 Ba6 80.95(3) 1_545 8_655 ?
Ba2 Br1 Ba6 85.45(3) . 3_545 ?
Ba2 Br1 Ba6 72.92(3) 3_545 3_545 ?
Ba6 Br1 Ba6 80.95(3) 6_545 3_545 ?
Ba6 Br1 Ba6 162.25(4) 1_545 3_545 ?
Ba6 Br1 Ba6 89.31(4) 8_655 3_545 ?
O3 B1 O5 121.9(6) . . ?
O3 B1 O2 118.9(7) . 3_546 ?
O5 B1 O2 119.2(6) . 3_546 ?
O3 B1 Ba3 136.9(5) . . ?
O5 B1 Ba3 70.4(4) . . ?
O2 B1 Ba3 64.7(4) 3_546 . ?
O3 B1 Ba1 70.8(4) . . ?
O5 B1 Ba1 137.5(5) . . ?
O2 B1 Ba1 63.6(3) 3_546 . ?
Ba3 B1 Ba1 75.08(17) . . ?
O3 B1 Ba6 61.9(4) . 8_655 ?
O5 B1 Ba6 151.3(5) . 8_655 ?
O2 B1 Ba6 66.3(4) 3_546 8_655 ?
Ba3 B1 Ba6 128.9(3) . 8_655 ?
Ba1 B1 Ba6 71.16(17) . 8_655 ?
O3 B1 Ba2 65.2(4) . . ?
O5 B1 Ba2 68.0(4) . . ?
O2 B1 Ba2 146.8(5) 3_546 . ?
Ba3 B1 Ba2 137.7(3) . . ?
Ba1 B1 Ba2 135.6(2) . . ?
Ba6 B1 Ba2 92.6(2) 8_655 . ?
O1 B2 O4 120.0(4) 5_575 . ?
O1 B2 O4 120.0(4) 5_575 6 ?
O4 B2 O4 119.9(9) . 6 ?
O1 B2 Ba2 140.2(7) 5_575 . ?
O4 B2 Ba2 66.5(4) . . ?
O4 B2 Ba2 66.5(4) 6 . ?
O1 B2 Ba4 59.9(3) 5_575 1_565 ?
O4 B2 Ba4 71.3(3) . 1_565 ?
O4 B2 Ba4 147.9(6) 6 1_565 ?
Ba2 B2 Ba4 137.07(15) . 1_565 ?
O1 B2 Ba4 59.9(3) 5_575 5_575 ?
O4 B2 Ba4 147.9(6) . 5_575 ?
O4 B2 Ba4 71.3(3) 6 5_575 ?
Ba2 B2 Ba4 137.07(15) . 5_575 ?
Ba4 B2 Ba4 84.8(3) 1_565 5_575 ?
B2 O1 Ba2 135.3(6) 5_575 . ?
B2 O1 Ba4 94.4(4) 5_575 5_565 ?
Ba2 O1 Ba4 112.65(18) . 5_565 ?
B2 O1 Ba4 94.4(4) 5_575 . ?
Ba2 O1 Ba4 112.65(18) . . ?
Ba4 O1 Ba4 102.0(2) 5_565 . ?
B1 O2 Ba1 175.6(5) 3_556 . ?
B1 O2 Ba3 88.8(4) 3_556 3_556 ?
Ba1 O2 Ba3 95.22(15) . 3_556 ?
B1 O2 Ba1 90.4(4) 3_556 3_556 ?
Ba1 O2 Ba1 88.24(14) . 3_556 ?
Ba3 O2 Ba1 85.25(13) 3_556 3_556 ?
B1 O2 Ba6 88.2(4) 3_556 6_556 ?
Ba1 O2 Ba6 87.48(14) . 6_556 ?
Ba3 O2 Ba6 164.83(18) 3_556 6_556 ?
Ba1 O2 Ba6 79.90(12) 3_556 6_556 ?
B1 O2 Ba6 102.3(4) 3_556 3_546 ?
Ba1 O2 Ba6 79.08(12) . 3_546 ?
Ba3 O2 Ba6 96.06(14) 3_556 3_546 ?
Ba1 O2 Ba6 167.31(19) 3_556 3_546 ?
Ba6 O2 Ba6 99.11(14) 6_556 3_546 ?
B1 O3 Ba6 150.3(5) . . ?
B1 O3 Ba6 93.1(4) . 8_655 ?
Ba6 O3 Ba6 112.59(18) . 8_655 ?
B1 O3 Ba2 90.1(4) . . ?
Ba6 O3 Ba2 95.74(15) . . ?
Ba6 O3 Ba2 107.64(16) 8_655 . ?
B1 O3 Ba1 83.8(4) . . ?
Ba6 O3 Ba1 86.72(14) . . ?
Ba6 O3 Ba1 78.78(13) 8_655 . ?
Ba2 O3 Ba1 171.4(2) . . ?
B2 O4 Ba6 141.9(5) . . ?
B2 O4 Ba2 86.1(5) . . ?
Ba6 O4 Ba2 101.35(16) . . ?
B2 O4 Ba5 111.4(5) . . ?
Ba6 O4 Ba5 105.39(16) . . ?
Ba2 O4 Ba5 93.75(14) . . ?
B2 O4 Ba4 82.5(4) . 1_565 ?
Ba6 O4 Ba4 92.54(14) . 1_565 ?
Ba2 O4 Ba4 166.09(19) . 1_565 ?
Ba5 O4 Ba4 83.01(13) . 1_565 ?
B1 O5 Ba4 158.5(4) . . ?
B1 O5 Ba5 113.4(4) . . ?
Ba4 O5 Ba5 87.16(16) . . ?
B1 O5 Ba3 83.6(4) . . ?
Ba4 O5 Ba3 90.53(15) . . ?
Ba5 O5 Ba3 89.85(14) . . ?
B1 O5 Ba2 87.2(4) . . ?
Ba4 O5 Ba2 100.90(16) . . ?
Ba5 O5 Ba2 86.54(14) . . ?
Ba3 O5 Ba2 167.8(2) . . ?
Ge1 O6 Ba4 171.2(3) . 1_565 ?
Ge1 O6 Ba5 98.2(2) . . ?
Ba4 O6 Ba5 90.12(15) 1_565 . ?
Ge1 O6 Ba3 81.19(17) . 1_565 ?
Ba4 O6 Ba3 90.80(14) 1_565 1_565 ?
Ba5 O6 Ba3 174.7(2) . 1_565 ?
Ge1 O6 Ba3 93.8(2) . 5_576 ?
Ba4 O6 Ba3 88.85(14) 1_565 5_576 ?
Ba5 O6 Ba3 91.77(15) . 5_576 ?
Ba3 O6 Ba3 83.07(13) 1_565 5_576 ?
Ge1 O6 Ba6 89.35(19) . . ?
Ba4 O6 Ba6 87.16(14) 1_565 . ?
Ba5 O6 Ba6 93.64(14) . . ?
Ba3 O6 Ba6 91.57(14) 1_565 . ?
Ba3 O6 Ba6 173.28(18) 5_576 . ?
Ge1 O7 Ba1 166.5(4) . 3_556 ?
Ge1 O7 Ba1 99.6(3) . . ?
Ba1 O7 Ba1 93.9(2) 3_556 . ?
Ge1 O7 Ba6 97.69(14) . 6_556 ?
Ba1 O7 Ba6 82.72(14) 3_556 6_556 ?
Ba1 O7 Ba6 87.88(13) . 6_556 ?
Ge1 O7 Ba6 97.69(14) . . ?
Ba1 O7 Ba6 82.72(14) 3_556 . ?
Ba1 O7 Ba6 87.88(13) . . ?
Ba6 O7 Ba6 164.5(3) 6_556 . ?
Ge1 O7 Ba3 76.0(2) . 1_565 ?
Ba1 O7 Ba3 90.5(2) 3_556 1_565 ?
Ba1 O7 Ba3 175.6(3) . 1_565 ?
Ba6 O7 Ba3 92.68(13) 6_556 1_565 ?
Ba6 O7 Ba3 92.68(13) . 1_565 ?
Ge1 O8 Ba3 177.3(4) . . ?
Ge1 O8 Ba1 89.8(3) . . ?
Ba3 O8 Ba1 87.6(2) . . ?
Ge1 O8 Ba5 87.55(18) . . ?
Ba3 O8 Ba5 93.87(16) . . ?
Ba1 O8 Ba5 122.50(12) . . ?
Ge1 O8 Ba5 87.55(18) . 5_576 ?
Ba3 O8 Ba5 93.87(16) . 5_576 ?
Ba1 O8 Ba5 122.50(12) . 5_576 ?
Ba5 O8 Ba5 114.7(2) . 5_576 ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        29.24
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         2.158
_refine_diff_density_min         -2.070
_refine_diff_density_rms         0.412
