# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1526797'
_audit_update_record             
;
2017-01-11 deposited with the CCDC.
2017-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B14 Ba7 F5 Mg2 Na O28'
_chemical_formula_weight         1727.33

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   16.6113(14)
_cell_length_b                   13.6678(15)
_cell_length_c                   15.1514(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.188(5)
_cell_angle_gamma                90.00
_cell_volume                     2942.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2546
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3064
_exptl_absorpt_coefficient_mu    9.414
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2881
_exptl_absorpt_correction_T_max  0.4913
_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            16555
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         27.53
_reflns_number_total             3360
_reflns_number_gt                2349
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0001P)²+365.1845P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3360
_refine_ls_number_parameters     260
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1535
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.095
_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 1.0000 0.27769(11) 0.2500 0.0211(3) Uani 1 2 d SU . .
Ba2 Ba 1.09478(6) -0.01084(8) 0.17136(7) 0.0171(3) Uani 1 1 d U . .
Ba3 Ba 0.87793(7) 0.50060(9) -0.00095(8) 0.0282(3) Uani 1 1 d U . .
Ba4 Ba 1.0000 -0.30669(12) 0.2500 0.0280(4) Uani 1 2 d SU . .
Ba5 Ba 0.73083(13) 0.22014(14) 0.23511(14) 0.0247(5) Uani 0.50 1 d PU . .
Na1 Na 0.73083(13) 0.22014(14) 0.23511(14) 0.0247(5) Uani 0.50 1 d PU . .
Mg1 Mg 1.1170(3) 0.4862(4) 0.2332(4) 0.0135(11) Uani 1 1 d U . .
B1 B 0.9725(12) 0.6849(14) -0.0585(13) 0.014(3) Uani 1 1 d U . .
B2 B 1.0695(14) -0.1637(15) -0.0131(15) 0.020(4) Uani 1 1 d U . .
B3 B 1.2520(12) 0.6070(13) 0.4295(13) 0.012(3) Uani 1 1 d U . .
B4 B 1.1475(12) -0.1517(14) 0.3879(14) 0.015(4) Uani 1 1 d U . .
B5 B 1.2523(13) 0.3683(14) 0.4142(14) 0.015(4) Uani 1 1 d U . .
B6 B 1.0824(13) -0.1690(14) 0.5068(14) 0.017(4) Uani 1 1 d U . .
B7 B 0.8483(14) 0.1227(15) 0.1076(16) 0.023(4) Uani 1 1 d U . .
O1 O 0.9958(8) -0.1184(8) -0.0032(9) 0.016(2) Uani 1 1 d U . .
O2 O 0.7337(8) 0.6199(9) -0.0273(9) 0.022(3) Uani 1 1 d U . .
O3 O 0.6615(7) 0.3532(9) 0.0823(9) 0.020(3) Uani 1 1 d U . .
O4 O 0.7380(8) 0.3786(9) -0.0122(9) 0.021(3) Uani 1 1 d U . .
O5 O 0.8287(7) 0.1182(8) 0.4154(8) 0.016(2) Uani 1 1 d U . .
O6 O 1.1366(8) -0.1680(8) 0.2969(8) 0.019(2) Uani 1 1 d U . .
O7 O 0.9298(7) 0.1206(9) 0.1028(8) 0.019(2) Uani 1 1 d U . .
O8 O 0.9437(8) 0.2703(9) 0.0312(9) 0.023(3) Uani 1 1 d U . .
O9 O 1.0414(8) 0.4052(9) 0.0992(9) 0.024(3) Uani 1 1 d U . .
O10 O 1.0743(8) -0.1682(9) 0.4070(8) 0.020(3) Uani 1 1 d U . .
O11 O 1.1649(7) 0.5850(8) 0.3499(8) 0.015(2) Uani 1 1 d U . .
O12 O 1.1729(8) 0.3685(9) 0.3290(10) 0.026(3) Uani 1 1 d U . .
O13 O 0.8541(9) 0.1364(9) 0.1965(10) 0.026(3) Uani 1 1 d U . .
O14 O 0.9055(8) 0.7293(9) -0.0469(9) 0.024(3) Uani 1 1 d U . .
F1 F 1.0000 0.4798(10) 0.2500 0.021(3) Uani 1 2 d SU . .
F2 F 1.0503(7) 0.6000(8) 0.1327(7) 0.027(2) Uani 1 1 d U . .
F3 F 1.2190(7) 0.5047(10) 0.2064(8) 0.039(3) Uani 1 1 d U . .


_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 O12 2.769(11) . ?
Ba1 O12 2.769(11) 2_755 ?
Ba1 F1 2.762(14) . ?
Ba1 O13 2.868(13) 2_755 ?
Ba1 O13 2.868(13) . ?
Ba1 O7 2.872(12) . ?
Ba1 O7 2.872(12) 2_755 ?
Ba1 O8 2.944(12) 2_755 ?
Ba1 O8 2.944(12) . ?
Ba1 B7 3.14(2) 2_755 ?
Ba1 O9 3.218(12) 2_755 ?
Ba1 O9 3.218(12) . ?
Ba2 O13 2.649(13) 2_755 ?
Ba2 F3 2.667(10) 4_745 ?
Ba2 O1 2.712(11) . ?
Ba2 O6 2.711(11) . ?
Ba2 O1 2.812(12) 5_755 ?
Ba2 O3 2.838(11) 3_545 ?
Ba2 O5 2.861(11) 2_755 ?
Ba2 O7 2.978(11) . ?
Ba2 O10 3.237(12) 2_755 ?
Ba2 B2 3.337(19) . ?
Ba2 B6 3.431(19) 6 ?
Ba2 B2 3.48(2) 5_755 ?
Ba3 F3 2.663(10) 5_765 ?
Ba3 O9 2.666(12) . ?
Ba3 O2 2.751(11) . ?
Ba3 O9 2.782(12) 5_765 ?
Ba3 O4 2.794(11) . ?
Ba3 F2 2.853(10) . ?
Ba3 O11 2.961(11) 2_755 ?
Ba3 F2 3.124(10) 5_765 ?
Ba3 B3 3.220(16) 2_755 ?
Ba3 F1 3.2656(16) . ?
Ba3 O8 3.285(12) . ?
Ba3 O14 3.286(12) . ?
Ba4 F2 2.650(10) 2_745 ?
Ba4 F2 2.650(10) 1_545 ?
Ba4 O6 2.752(11) . ?
Ba4 O6 2.752(11) 2_755 ?
Ba4 O11 2.773(10) 1_545 ?
Ba4 O11 2.773(10) 2_745 ?
Ba4 O10 2.779(12) . ?
Ba4 O10 2.779(12) 2_755 ?
Ba4 F1 2.918(14) 1_545 ?
Ba4 B4 3.092(18) 2_755 ?
Ba4 B4 3.092(18) . ?
Ba4 Mg1 3.516(5) 1_545 ?
Ba5 O13 2.662(12) . ?
Ba5 O6 2.680(11) 3_455 ?
Ba5 O3 2.689(12) . ?
Ba5 O5 2.729(11) . ?
Ba5 F3 2.968(13) 3_445 ?
Ba5 O12 3.037(13) 2_755 ?
Ba5 F2 3.046(10) 3_445 ?
Ba5 O11 3.099(11) 3_445 ?
Ba5 O14 3.143(12) 6_566 ?
Ba5 B5 3.155(17) 2_755 ?
Ba5 B3 3.181(17) 3_445 ?
Ba5 Mg1 3.707(6) 3_445 ?
Mg1 F3 1.953(11) . ?
Mg1 O11 2.030(12) . ?
Mg1 O12 2.040(13) . ?
Mg1 F2 2.054(11) . ?
Mg1 O9 2.070(13) . ?
Mg1 F1 2.087(5) . ?
Mg1 Ba4 3.516(5) 1_565 ?
Mg1 Ba3 3.569(5) 5_765 ?
Mg1 Ba5 3.707(6) 3 ?
Mg1 Na1 3.707(6) 3 ?
Mg1 Ba3 4.018(5) 2_755 ?
B1 O9 1.34(2) 5_765 ?
B1 O14 1.36(2) . ?
B1 O8 1.38(2) 5_765 ?
B1 Ba1 3.204(17) 5_765 ?
B1 Ba3 3.331(18) 5_765 ?
B2 O1 1.45(2) . ?
B2 O3 1.48(2) 3_545 ?
B2 O7 1.49(2) 5_755 ?
B2 O8 1.48(2) 5_755 ?
B2 Ba2 3.48(2) 5_755 ?
B3 O2 1.385(19) 2_755 ?
B3 O11 1.354(19) . ?
B3 O5 1.404(18) 3 ?
B3 Ba5 3.181(17) 3 ?
B3 Ba3 3.220(16) 2_755 ?
B4 O6 1.31(2) . ?
B4 O10 1.406(19) . ?
B4 O2 1.41(2) 8_556 ?
B5 O12 1.28(2) . ?
B5 O4 1.41(2) 2_755 ?
B5 O3 1.42(2) 2_755 ?
B5 Ba5 3.155(17) 2_755 ?
B5 Na1 3.155(17) 2_755 ?
B6 O1 1.45(2) 2_755 ?
B6 O10 1.45(2) . ?
B6 O5 1.50(2) 5_756 ?
B6 O14 1.49(2) 2_745 ?
B6 Ba2 3.431(19) 6_556 ?
B7 O13 1.31(2) . ?
B7 O7 1.39(2) . ?
B7 O4 1.41(2) 7_655 ?
B7 Ba2 3.49(2) 2_755 ?
O1 B6 1.45(2) 2_755 ?
O1 Ba2 2.812(12) 5_755 ?
O2 B3 1.385(19) 2_755 ?
O2 B4 1.41(2) 8_455 ?
O3 B5 1.42(2) 2_755 ?
O3 B2 1.48(2) 3_455 ?
O3 Ba2 2.838(11) 3_455 ?
O4 B7 1.41(2) 7_655 ?
O4 B5 1.41(2) 2_755 ?
O5 B3 1.404(18) 3_445 ?
O5 B6 1.50(2) 5_756 ?
O5 Ba2 2.861(11) 2_755 ?
O6 Na1 2.680(11) 3_545 ?
O6 Ba5 2.680(11) 3_545 ?
O7 B2 1.49(2) 5_755 ?
O8 B1 1.38(2) 5_765 ?
O8 B2 1.48(2) 5_755 ?
O9 B1 1.34(2) 5_765 ?
O9 Ba3 2.782(12) 5_765 ?
O10 Ba2 3.237(12) 2_755 ?
O11 Ba4 2.773(10) 1_565 ?
O11 Ba3 2.961(11) 2_755 ?
O11 Ba5 3.099(11) 3 ?
O12 Ba5 3.037(12) 2_755 ?
O13 Ba2 2.649(13) 2_755 ?
O14 B6 1.49(2) 2_765 ?
O14 Ba5 3.143(12) 6_565 ?
F1 Mg1 2.087(5) 2_755 ?
F1 Ba4 2.918(14) 1_565 ?
F1 Ba3 3.2657(16) 2_755 ?
F2 Ba4 2.650(10) 1_565 ?
F2 Ba5 3.046(10) 3 ?
F2 Ba3 3.124(10) 5_765 ?
F3 Ba3 2.663(10) 5_765 ?
F3 Ba2 2.667(10) 4_755 ?
F3 Na1 2.968(13) 3 ?
F3 Ba5 2.968(13) 3 ?

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
O12 Ba1 O12 126.7(5) . 2_755 ?
O12 Ba1 F1 63.4(3) . . ?
O12 Ba1 F1 63.4(3) 2_755 . ?
O12 Ba1 O13 69.1(4) . 2_755 ?
O12 Ba1 O13 163.7(4) 2_755 2_755 ?
F1 Ba1 O13 132.3(2) . 2_755 ?
O12 Ba1 O13 163.7(3) . . ?
O12 Ba1 O13 69.1(4) 2_755 . ?
F1 Ba1 O13 132.3(2) . . ?
O13 Ba1 O13 95.3(5) 2_755 . ?
O12 Ba1 O7 125.7(3) . . ?
O12 Ba1 O7 95.0(3) 2_755 . ?
F1 Ba1 O7 138.4(2) . . ?
O13 Ba1 O7 70.1(3) 2_755 . ?
O13 Ba1 O7 48.2(3) . . ?
O12 Ba1 O7 95.0(3) . 2_755 ?
O12 Ba1 O7 125.7(3) 2_755 2_755 ?
F1 Ba1 O7 138.4(2) . 2_755 ?
O13 Ba1 O7 48.2(3) 2_755 2_755 ?
O13 Ba1 O7 70.1(3) . 2_755 ?
O7 Ba1 O7 83.3(4) . 2_755 ?
O12 Ba1 O8 82.8(3) . 2_755 ?
O12 Ba1 O8 99.0(3) 2_755 2_755 ?
F1 Ba1 O8 92.0(2) . 2_755 ?
O13 Ba1 O8 85.9(3) 2_755 2_755 ?
O13 Ba1 O8 91.4(3) . 2_755 ?
O7 Ba1 O8 127.8(3) . 2_755 ?
O7 Ba1 O8 48.3(3) 2_755 2_755 ?
O12 Ba1 O8 99.0(3) . . ?
O12 Ba1 O8 82.8(3) 2_755 . ?
F1 Ba1 O8 92.0(2) . . ?
O13 Ba1 O8 91.4(3) 2_755 . ?
O13 Ba1 O8 85.9(3) . . ?
O7 Ba1 O8 48.3(3) . . ?
O7 Ba1 O8 127.8(3) 2_755 . ?
O8 Ba1 O8 176.1(5) 2_755 . ?
O12 Ba1 B7 73.8(4) . 2_755 ?
O12 Ba1 B7 152.1(5) 2_755 2_755 ?
F1 Ba1 B7 132.4(4) . 2_755 ?
O13 Ba1 B7 24.7(4) 2_755 2_755 ?
O13 Ba1 B7 90.0(4) . 2_755 ?
O7 Ba1 B7 83.6(4) . 2_755 ?
O7 Ba1 B7 26.3(4) 2_755 2_755 ?
O8 Ba1 B7 61.9(4) 2_755 2_755 ?
O8 Ba1 B7 115.1(4) . 2_755 ?
O12 Ba1 O9 90.3(3) . 2_755 ?
O12 Ba1 O9 60.6(3) 2_755 2_755 ?
F1 Ba1 O9 57.2(2) . 2_755 ?
O13 Ba1 O9 128.6(3) 2_755 2_755 ?
O13 Ba1 O9 96.1(3) . 2_755 ?
O7 Ba1 O9 143.7(3) . 2_755 ?
O7 Ba1 O9 90.2(3) 2_755 2_755 ?
O8 Ba1 O9 43.9(3) 2_755 2_755 ?
O8 Ba1 O9 139.3(3) . 2_755 ?
B7 Ba1 O9 105.6(4) 2_755 2_755 ?
O12 Ba1 O9 60.6(3) . . ?
O12 Ba1 O9 90.3(3) 2_755 . ?
F1 Ba1 O9 57.2(2) . . ?
O13 Ba1 O9 96.1(3) 2_755 . ?
O13 Ba1 O9 128.6(3) . . ?
O7 Ba1 O9 90.2(3) . . ?
O7 Ba1 O9 143.7(3) 2_755 . ?
O8 Ba1 O9 139.3(3) 2_755 . ?
O8 Ba1 O9 43.9(3) . . ?
B7 Ba1 O9 117.5(4) 2_755 . ?
O9 Ba1 O9 114.4(4) 2_755 . ?
O13 Ba2 F3 67.2(4) 2_755 4_745 ?
O13 Ba2 O1 160.7(4) 2_755 . ?
F3 Ba2 O1 128.3(3) 4_745 . ?
O13 Ba2 O6 101.9(4) 2_755 . ?
F3 Ba2 O6 78.0(3) 4_745 . ?
O1 Ba2 O6 93.4(3) . . ?
O13 Ba2 O1 91.1(4) 2_755 5_755 ?
F3 Ba2 O1 117.6(3) 4_745 5_755 ?
O1 Ba2 O1 71.8(4) . 5_755 ?
O6 Ba2 O1 163.0(3) . 5_755 ?
O13 Ba2 O3 143.7(3) 2_755 3_545 ?
F3 Ba2 O3 77.5(3) 4_745 3_545 ?
O1 Ba2 O3 51.0(3) . 3_545 ?
O6 Ba2 O3 78.1(3) . 3_545 ?
O1 Ba2 O3 97.9(3) 5_755 3_545 ?
O13 Ba2 O5 80.5(3) 2_755 2_755 ?
F3 Ba2 O5 68.8(3) 4_745 2_755 ?
O1 Ba2 O5 94.3(3) . 2_755 ?
O6 Ba2 O5 142.9(3) . 2_755 ?
O1 Ba2 O5 49.7(3) 5_755 2_755 ?
O3 Ba2 O5 79.0(3) 3_545 2_755 ?
O13 Ba2 O7 71.5(3) 2_755 . ?
F3 Ba2 O7 136.1(4) 4_745 . ?
O1 Ba2 O7 90.2(3) . . ?
O6 Ba2 O7 125.3(3) . . ?
O1 Ba2 O7 48.8(3) 5_755 . ?
O3 Ba2 O7 138.1(3) 3_545 . ?
O5 Ba2 O7 90.9(3) 2_755 . ?
O13 Ba2 O10 131.3(3) 2_755 2_755 ?
F3 Ba2 O10 141.5(3) 4_745 2_755 ?
O1 Ba2 O10 46.3(3) . 2_755 ?
O6 Ba2 O10 65.7(3) . 2_755 ?
O1 Ba2 O10 97.5(3) 5_755 2_755 ?
O3 Ba2 O10 82.5(3) 3_545 2_755 ?
O5 Ba2 O10 138.5(3) 2_755 2_755 ?
O7 Ba2 O10 78.8(3) . 2_755 ?
O13 Ba2 B2 163.8(4) 2_755 . ?
F3 Ba2 B2 103.2(4) 4_745 . ?
O1 Ba2 B2 25.1(4) . . ?
O6 Ba2 B2 88.1(4) . . ?
O1 Ba2 B2 81.9(4) 5_755 . ?
O3 Ba2 B2 26.2(4) 3_545 . ?
O5 Ba2 B2 83.9(4) 2_755 . ?
O7 Ba2 B2 113.1(4) . . ?
O10 Ba2 B2 64.4(4) 2_755 . ?
O13 Ba2 B6 83.1(4) 2_755 6 ?
F3 Ba2 B6 93.4(4) 4_745 6 ?
O1 Ba2 B6 84.4(4) . 6 ?
O6 Ba2 B6 167.2(4) . 6 ?
O1 Ba2 B6 24.3(4) 5_755 6 ?
O3 Ba2 B6 90.8(4) 3_545 6 ?
O5 Ba2 B6 25.6(4) 2_755 6 ?
O7 Ba2 B6 67.4(4) . 6 ?
O10 Ba2 B6 119.7(4) 2_755 6 ?
B2 Ba2 B6 84.6(5) . 6 ?
O13 Ba2 B2 80.2(4) 2_755 5_755 ?
F3 Ba2 B2 129.6(4) 4_745 5_755 ?
O1 Ba2 B2 80.6(4) . 5_755 ?
O6 Ba2 B2 148.3(4) . 5_755 ?
O1 Ba2 B2 23.7(4) 5_755 5_755 ?
O3 Ba2 B2 118.8(4) 3_545 5_755 ?
O5 Ba2 B2 68.8(4) 2_755 5_755 ?
O7 Ba2 B2 25.1(4) . 5_755 ?
O10 Ba2 B2 88.9(4) 2_755 5_755 ?
B2 Ba2 B2 98.0(4) . 5_755 ?
B6 Ba2 B2 43.7(4) 6 5_755 ?
F3 Ba3 O9 118.2(3) 5_765 . ?
F3 Ba3 O2 83.8(3) 5_765 . ?
O9 Ba3 O2 157.9(3) . . ?
F3 Ba3 O9 63.5(3) 5_765 5_765 ?
O9 Ba3 O9 84.3(4) . 5_765 ?
O2 Ba3 O9 105.8(3) . 5_765 ?
F3 Ba3 O4 86.1(3) 5_765 . ?
O9 Ba3 O4 108.2(4) . . ?
O2 Ba3 O4 73.1(3) . . ?
O9 Ba3 O4 149.3(3) 5_765 . ?
F3 Ba3 F2 128.3(3) 5_765 . ?
O9 Ba3 F2 58.5(3) . . ?
O2 Ba3 F2 107.4(3) . . ?
O9 Ba3 F2 64.8(3) 5_765 . ?
O4 Ba3 F2 145.6(3) . . ?
F3 Ba3 O11 132.3(3) 5_765 2_755 ?
O9 Ba3 O11 109.4(3) . 2_755 ?
O2 Ba3 O11 48.8(3) . 2_755 ?
O9 Ba3 O11 127.5(3) 5_765 2_755 ?
O4 Ba3 O11 75.8(3) . 2_755 ?
F2 Ba3 O11 79.7(3) . 2_755 ?
F3 Ba3 F2 56.0(3) 5_765 5_765 ?
O9 Ba3 F2 62.3(3) . 5_765 ?
O2 Ba3 F2 139.5(3) . 5_765 ?
O9 Ba3 F2 54.0(3) 5_765 5_765 ?
O4 Ba3 F2 106.2(3) . 5_765 ?
F2 Ba3 F2 95.0(3) . 5_765 ?
O11 Ba3 F2 171.7(3) 2_755 5_765 ?
F3 Ba3 B3 107.5(4) 5_765 2_755 ?
O9 Ba3 B3 133.8(4) . 2_755 ?
O2 Ba3 B3 25.3(4) . 2_755 ?
O9 Ba3 B3 124.3(4) 5_765 2_755 ?
O4 Ba3 B3 66.9(4) . 2_755 ?
F2 Ba3 B3 98.5(4) . 2_755 ?
O11 Ba3 B3 24.9(4) 2_755 2_755 ?
F2 Ba3 B3 163.3(4) 5_765 2_755 ?
F3 Ba3 F1 173.3(4) 5_765 . ?
O9 Ba3 F1 57.3(3) . . ?
O2 Ba3 F1 100.9(3) . . ?
O9 Ba3 F1 118.9(3) 5_765 . ?
O4 Ba3 F1 90.8(3) . . ?
F2 Ba3 F1 54.9(3) . . ?
O11 Ba3 F1 52.2(2) 2_755 . ?
F2 Ba3 F1 119.5(2) 5_765 . ?
B3 Ba3 F1 76.6(3) 2_755 . ?
F3 Ba3 O8 95.8(4) 5_765 . ?
O9 Ba3 O8 44.3(3) . . ?
O2 Ba3 O8 141.9(3) . . ?
O9 Ba3 O8 107.9(3) 5_765 . ?
O4 Ba3 O8 68.9(3) . . ?
F2 Ba3 O8 102.5(3) . . ?
O11 Ba3 O8 117.0(3) 2_755 . ?
F2 Ba3 O8 57.7(3) 5_765 . ?
B3 Ba3 O8 127.8(4) 2_755 . ?
F1 Ba3 O8 77.6(3) . . ?
F3 Ba3 O14 81.1(3) 5_765 . ?
O9 Ba3 O14 111.9(3) . . ?
O2 Ba3 O14 67.2(3) . . ?
O9 Ba3 O14 44.6(3) 5_765 . ?
O4 Ba3 O14 139.3(3) . . ?
F2 Ba3 O14 59.9(3) . . ?
O11 Ba3 O14 84.8(3) 2_755 . ?
F2 Ba3 O14 98.2(3) 5_765 . ?
B3 Ba3 O14 80.4(4) 2_755 . ?
F1 Ba3 O14 105.0(3) . . ?
O8 Ba3 O14 150.6(3) . . ?
F2 Ba4 F2 122.5(5) 2_745 1_545 ?
F2 Ba4 O6 131.5(3) 2_745 . ?
F2 Ba4 O6 90.0(3) 1_545 . ?
F2 Ba4 O6 90.0(3) 2_745 2_755 ?
F2 Ba4 O6 131.5(3) 1_545 2_755 ?
O6 Ba4 O6 92.9(5) . 2_755 ?
F2 Ba4 O11 86.7(3) 2_745 1_545 ?
F2 Ba4 O11 62.8(3) 1_545 1_545 ?
O6 Ba4 O11 77.1(3) . 1_545 ?
O6 Ba4 O11 163.3(3) 2_755 1_545 ?
F2 Ba4 O11 62.8(3) 2_745 2_745 ?
F2 Ba4 O11 86.7(3) 1_545 2_745 ?
O6 Ba4 O11 163.3(3) . 2_745 ?
O6 Ba4 O11 77.1(3) 2_755 2_745 ?
O11 Ba4 O11 115.5(5) 1_545 2_745 ?
F2 Ba4 O10 84.7(3) 2_745 . ?
F2 Ba4 O10 138.4(3) 1_545 . ?
O6 Ba4 O10 50.8(3) . . ?
O6 Ba4 O10 72.2(3) 2_755 . ?
O11 Ba4 O10 91.2(3) 1_545 . ?
O11 Ba4 O10 134.9(3) 2_745 . ?
F2 Ba4 O10 138.4(3) 2_745 2_755 ?
F2 Ba4 O10 84.7(3) 1_545 2_755 ?
O6 Ba4 O10 72.2(3) . 2_755 ?
O6 Ba4 O10 50.8(3) 2_755 2_755 ?
O11 Ba4 O10 134.9(3) 1_545 2_755 ?
O11 Ba4 O10 91.2(3) 2_745 2_755 ?
O10 Ba4 O10 94.2(5) . 2_755 ?
F2 Ba4 F1 61.2(2) 2_745 1_545 ?
F2 Ba4 F1 61.2(2) 1_545 1_545 ?
O6 Ba4 F1 133.5(2) . 1_545 ?
O6 Ba4 F1 133.5(2) 2_755 1_545 ?
O11 Ba4 F1 57.7(2) 1_545 1_545 ?
O11 Ba4 F1 57.7(2) 2_745 1_545 ?
O10 Ba4 F1 132.9(2) . 1_545 ?
O10 Ba4 F1 132.9(2) 2_755 1_545 ?
F2 Ba4 B4 111.6(4) 2_745 2_755 ?
F2 Ba4 B4 106.9(4) 1_545 2_755 ?
O6 Ba4 B4 87.8(4) . 2_755 ?
O6 Ba4 B4 25.1(4) 2_755 2_755 ?
O11 Ba4 B4 161.4(4) 1_545 2_755 ?
O11 Ba4 B4 77.5(4) 2_745 2_755 ?
O10 Ba4 B4 87.6(4) . 2_755 ?
O10 Ba4 B4 27.0(4) 2_755 2_755 ?
F1 Ba4 B4 133.3(4) 1_545 2_755 ?
F2 Ba4 B4 106.9(4) 2_745 . ?
F2 Ba4 B4 111.6(4) 1_545 . ?
O6 Ba4 B4 25.1(4) . . ?
O6 Ba4 B4 87.8(4) 2_755 . ?
O11 Ba4 B4 77.5(4) 1_545 . ?
O11 Ba4 B4 161.4(4) 2_745 . ?
O10 Ba4 B4 27.0(4) . . ?
O10 Ba4 B4 87.6(4) 2_755 . ?
F1 Ba4 B4 133.3(4) 1_545 . ?
B4 Ba4 B4 93.5(7) 2_755 . ?
F2 Ba4 Mg1 92.2(2) 2_745 1_545 ?
F2 Ba4 Mg1 35.5(2) 1_545 1_545 ?
O6 Ba4 Mg1 99.2(2) . 1_545 ?
O6 Ba4 Mg1 161.5(2) 2_755 1_545 ?
O11 Ba4 Mg1 35.2(2) 1_545 1_545 ?
O11 Ba4 Mg1 87.6(2) 2_745 1_545 ?
O10 Ba4 Mg1 126.4(2) . 1_545 ?
O10 Ba4 Mg1 120.2(2) 2_755 1_545 ?
F1 Ba4 Mg1 36.39(8) 1_545 1_545 ?
B4 Ba4 Mg1 141.0(3) 2_755 1_545 ?
B4 Ba4 Mg1 109.0(3) . 1_545 ?
O13 Ba5 O6 167.7(4) . 3_455 ?
O13 Ba5 O3 97.9(4) . . ?
O6 Ba5 O3 81.3(3) 3_455 . ?
O13 Ba5 O5 82.7(3) . . ?
O6 Ba5 O5 95.4(3) 3_455 . ?
O3 Ba5 O5 167.1(4) . . ?
O13 Ba5 F3 62.7(3) . 3_445 ?
O6 Ba5 F3 127.6(3) 3_455 3_445 ?
O3 Ba5 F3 125.3(3) . 3_445 ?
O5 Ba5 F3 66.4(3) . 3_445 ?
O13 Ba5 O12 67.9(4) . 2_755 ?
O6 Ba5 O12 103.3(3) 3_455 2_755 ?
O3 Ba5 O12 48.3(3) . 2_755 ?
O5 Ba5 O12 121.5(3) . 2_755 ?
F3 Ba5 O12 128.4(3) 3_445 2_755 ?
O13 Ba5 F2 108.8(3) . 3_445 ?
O6 Ba5 F2 83.5(3) 3_455 3_445 ?
O3 Ba5 F2 93.2(3) . 3_445 ?
O5 Ba5 F2 98.8(3) . 3_445 ?
F3 Ba5 F2 54.4(3) 3_445 3_445 ?
O12 Ba5 F2 137.7(3) 2_755 3_445 ?
O13 Ba5 O11 113.7(3) . 3_445 ?
O6 Ba5 O11 72.8(3) 3_455 3_445 ?
O3 Ba5 O11 140.2(3) . 3_445 ?
O5 Ba5 O11 48.3(3) . 3_445 ?
F3 Ba5 O11 58.3(3) 3_445 3_445 ?
O12 Ba5 O11 167.2(3) 2_755 3_445 ?
F2 Ba5 O11 54.8(3) 3_445 3_445 ?
O13 Ba5 O14 85.9(3) . 6_566 ?
O6 Ba5 O14 84.0(3) 3_455 6_566 ?
O3 Ba5 O14 120.5(3) . 6_566 ?
O5 Ba5 O14 46.6(3) . 6_566 ?
F3 Ba5 O14 109.1(3) 3_445 6_566 ?
O12 Ba5 O14 80.6(3) 2_755 6_566 ?
F2 Ba5 O14 141.6(3) 3_445 6_566 ?
O11 Ba5 O14 86.8(3) 3_445 6_566 ?
O13 Ba5 B5 75.8(4) . 2_755 ?
O6 Ba5 B5 99.8(4) 3_455 2_755 ?
O3 Ba5 B5 26.6(4) . 2_755 ?
O5 Ba5 B5 144.9(4) . 2_755 ?
F3 Ba5 B5 123.7(4) 3_445 2_755 ?
O12 Ba5 B5 23.8(4) 2_755 2_755 ?
F2 Ba5 B5 114.2(4) 3_445 2_755 ?
O11 Ba5 B5 166.7(4) 3_445 2_755 ?
O14 Ba5 B5 103.7(4) 6_566 2_755 ?
O13 Ba5 B3 105.4(4) . 3_445 ?
O6 Ba5 B3 76.0(4) 3_455 3_445 ?
O3 Ba5 B3 156.7(4) . 3_445 ?
O5 Ba5 B3 26.1(4) . 3_445 ?
F3 Ba5 B3 67.7(4) 3_445 3_445 ?
O12 Ba5 B3 142.8(4) 2_755 3_445 ?
F2 Ba5 B3 79.5(4) 3_445 3_445 ?
O11 Ba5 B3 24.9(4) 3_445 3_445 ?
O14 Ba5 B3 62.3(4) 6_566 3_445 ?
B5 Ba5 B3 165.4(5) 2_755 3_445 ?
O13 Ba5 Mg1 94.3(3) . 3_445 ?
O6 Ba5 Mg1 96.1(3) 3_455 3_445 ?
O3 Ba5 Mg1 126.0(3) . 3_445 ?
O5 Ba5 Mg1 66.7(2) . 3_445 ?
F3 Ba5 Mg1 31.6(2) 3_445 3_445 ?
O12 Ba5 Mg1 157.6(3) 2_755 3_445 ?
F2 Ba5 Mg1 33.6(2) 3_445 3_445 ?
O11 Ba5 Mg1 33.2(2) 3_445 3_445 ?
O14 Ba5 Mg1 112.8(2) 6_566 3_445 ?
B5 Ba5 Mg1 141.5(4) 2_755 3_445 ?
B3 Ba5 Mg1 53.1(3) 3_445 3_445 ?
F3 Mg1 O11 96.0(5) . . ?
F3 Mg1 O12 97.2(5) . . ?
O11 Mg1 O12 94.4(5) . . ?
F3 Mg1 F2 86.6(5) . . ?
O11 Mg1 F2 87.7(5) . . ?
O12 Mg1 F2 175.5(5) . . ?
F3 Mg1 O9 90.9(5) . . ?
O11 Mg1 O9 167.1(5) . . ?
O12 Mg1 O9 95.6(5) . . ?
F2 Mg1 O9 81.8(5) . . ?
F3 Mg1 F1 173.4(5) . . ?
O11 Mg1 F1 83.8(4) . . ?
O12 Mg1 F1 89.4(5) . . ?
F2 Mg1 F1 86.8(4) . . ?
O9 Mg1 F1 88.1(4) . . ?
F3 Mg1 Ba4 118.8(4) . 1_565 ?
O11 Mg1 Ba4 52.0(3) . 1_565 ?
O12 Mg1 Ba4 130.5(4) . 1_565 ?
F2 Mg1 Ba4 48.6(3) . 1_565 ?
O9 Mg1 Ba4 115.1(4) . 1_565 ?
F1 Mg1 Ba4 56.0(4) . 1_565 ?
F3 Mg1 Ba3 47.3(3) . 5_765 ?
O11 Mg1 Ba3 128.7(4) . 5_765 ?
O12 Mg1 Ba3 120.4(4) . 5_765 ?
F2 Mg1 Ba3 60.6(3) . 5_765 ?
O9 Mg1 Ba3 51.1(3) . 5_765 ?
F1 Mg1 Ba3 128.39(19) . 5_765 ?
Ba4 Mg1 Ba3 109.08(14) 1_565 5_765 ?
F3 Mg1 Ba3 114.0(4) . . ?
O11 Mg1 Ba3 122.7(3) . . ?
O12 Mg1 Ba3 126.1(4) . . ?
F2 Mg1 Ba3 49.6(3) . . ?
O9 Mg1 Ba3 44.5(3) . . ?
F1 Mg1 Ba3 61.10(12) . . ?
Ba4 Mg1 Ba3 70.68(9) 1_565 . ?
Ba3 Mg1 Ba3 67.35(9) 5_765 . ?
F3 Mg1 Ba5 52.8(4) . 3 ?
O11 Mg1 Ba5 56.7(3) . 3 ?
O12 Mg1 Ba5 129.2(4) . 3 ?
F2 Mg1 Ba5 55.2(3) . 3 ?
O9 Mg1 Ba5 121.1(4) . 3 ?
F1 Mg1 Ba5 122.6(4) . 3 ?
Ba4 Mg1 Ba5 66.68(10) 1_565 3 ?
Ba3 Mg1 Ba5 72.03(10) 5_765 3 ?
Ba3 Mg1 Ba5 104.51(13) . 3 ?
F3 Mg1 Na1 52.8(4) . 3 ?
O11 Mg1 Na1 56.7(3) . 3 ?
O12 Mg1 Na1 129.2(4) . 3 ?
F2 Mg1 Na1 55.2(3) . 3 ?
O9 Mg1 Na1 121.1(4) . 3 ?
F1 Mg1 Na1 122.6(4) . 3 ?
Ba4 Mg1 Na1 66.68(10) 1_565 3 ?
Ba3 Mg1 Na1 72.03(10) 5_765 3 ?
Ba3 Mg1 Na1 104.51(13) . 3 ?
Ba5 Mg1 Na1 0.00(6) 3 3 ?
F3 Mg1 Ba3 129.6(4) . 2_755 ?
O11 Mg1 Ba3 45.2(3) . 2_755 ?
O12 Mg1 Ba3 63.7(4) . 2_755 ?
F2 Mg1 Ba3 115.7(3) . 2_755 ?
O9 Mg1 Ba3 134.5(4) . 2_755 ?
F1 Mg1 Ba3 54.10(11) . 2_755 ?
Ba4 Mg1 Ba3 67.13(8) 1_565 2_755 ?
Ba3 Mg1 Ba3 173.90(16) 5_765 2_755 ?
Ba3 Mg1 Ba3 114.52(11) . 2_755 ?
Ba5 Mg1 Ba3 101.90(12) 3 2_755 ?
Na1 Mg1 Ba3 101.90(12) 3 2_755 ?
O9 B1 O14 120.9(15) 5_765 . ?
O9 B1 O8 116.9(14) 5_765 5_765 ?
O14 B1 O8 122.1(15) . 5_765 ?
O9 B1 Ba1 78.5(9) 5_765 5_765 ?
O14 B1 Ba1 123.9(11) . 5_765 ?
O8 B1 Ba1 66.7(8) 5_765 5_765 ?
O9 B1 Ba3 55.4(8) 5_765 . ?
O14 B1 Ba3 77.0(9) . . ?
O8 B1 Ba3 143.5(11) 5_765 . ?
Ba1 B1 Ba3 132.0(6) 5_765 . ?
O9 B1 Ba3 49.7(8) 5_765 5_765 ?
O14 B1 Ba3 148.5(12) . 5_765 ?
O8 B1 Ba3 76.1(9) 5_765 5_765 ?
Ba1 B1 Ba3 86.0(4) 5_765 5_765 ?
Ba3 B1 Ba3 74.9(4) . 5_765 ?
O1 B2 O3 109.5(14) . 3_545 ?
O1 B2 O7 109.4(14) . 5_755 ?
O3 B2 O7 109.8(13) 3_545 5_755 ?
O1 B2 O8 112.8(14) . 5_755 ?
O3 B2 O8 108.3(14) 3_545 5_755 ?
O7 B2 O8 107.0(14) 5_755 5_755 ?
O1 B2 Ba2 52.5(8) . . ?
O3 B2 Ba2 57.7(8) 3_545 . ?
O7 B2 Ba2 117.4(11) 5_755 . ?
O8 B2 Ba2 135.6(11) 5_755 . ?
O1 B2 Ba2 51.3(8) . 5_755 ?
O3 B2 Ba2 127.7(11) 3_545 5_755 ?
O7 B2 Ba2 58.2(8) 5_755 5_755 ?
O8 B2 Ba2 124.1(11) 5_755 5_755 ?
Ba2 B2 Ba2 82.0(4) . 5_755 ?
O2 B3 O11 119.6(13) 2_755 . ?
O2 B3 O5 118.9(13) 2_755 3 ?
O11 B3 O5 121.5(13) . 3 ?
O2 B3 Ba5 143.6(12) 2_755 3 ?
O11 B3 Ba5 74.2(8) . 3 ?
O5 B3 Ba5 58.7(7) 3 3 ?
O2 B3 Ba3 58.1(7) 2_755 2_755 ?
O11 B3 Ba3 66.8(8) . 2_755 ?
O5 B3 Ba3 156.7(12) 3 2_755 ?
Ba5 B3 Ba3 139.4(6) 3 2_755 ?
O6 B4 O10 121.6(15) . . ?
O6 B4 O2 122.2(14) . 8_556 ?
O10 B4 O2 116.1(14) . 8_556 ?
O6 B4 Ba4 62.8(8) . . ?
O10 B4 Ba4 64.0(8) . . ?
O2 B4 Ba4 154.6(12) 8_556 . ?
O12 B5 O4 123.7(15) . 2_755 ?
O12 B5 O3 122.0(15) . 2_755 ?
O4 B5 O3 114.2(14) 2_755 2_755 ?
O12 B5 Ba5 72.9(9) . 2_755 ?
O4 B5 Ba5 144.3(12) 2_755 2_755 ?
O3 B5 Ba5 58.1(8) 2_755 2_755 ?
O12 B5 Na1 72.9(9) . 2_755 ?
O4 B5 Na1 144.3(12) 2_755 2_755 ?
O3 B5 Na1 58.1(8) 2_755 2_755 ?
Ba5 B5 Na1 0.00(5) 2_755 2_755 ?
O1 B6 O10 111.2(14) 2_755 . ?
O1 B6 O5 107.9(13) 2_755 5_756 ?
O10 B6 O5 109.7(13) . 5_756 ?
O1 B6 O14 113.0(14) 2_755 2_745 ?
O10 B6 O14 110.7(14) . 2_745 ?
O5 B6 O14 104.0(13) 5_756 2_745 ?
O1 B6 Ba2 53.1(8) 2_755 6_556 ?
O10 B6 Ba2 133.8(12) . 6_556 ?
O5 B6 Ba2 55.5(7) 5_756 6_556 ?
O14 B6 Ba2 115.3(10) 2_745 6_556 ?
O13 B7 O7 119.9(17) . . ?
O13 B7 O4 123.3(16) . 7_655 ?
O7 B7 O4 116.3(16) . 7_655 ?
O13 B7 Ba2 41.4(9) . 2_755 ?
O7 B7 Ba2 104.6(11) . 2_755 ?
O4 B7 Ba2 127.1(11) 7_655 2_755 ?
B6 O1 B2 125.7(13) 2_755 . ?
B6 O1 Ba2 112.0(10) 2_755 . ?
B2 O1 Ba2 102.4(9) . . ?
B6 O1 Ba2 102.6(9) 2_755 5_755 ?
B2 O1 Ba2 105.0(10) . 5_755 ?
Ba2 O1 Ba2 108.2(4) . 5_755 ?
B3 O2 B4 123.0(12) 2_755 8_455 ?
B3 O2 Ba3 96.6(9) 2_755 . ?
B4 O2 Ba3 135.5(10) 8_455 . ?
B5 O3 B2 124.7(13) 2_755 3_455 ?
B5 O3 Ba5 95.3(9) 2_755 . ?
B2 O3 Ba5 120.0(10) 3_455 . ?
B5 O3 Ba2 121.5(10) 2_755 3_455 ?
B2 O3 Ba2 96.1(9) 3_455 3_455 ?
Ba5 O3 Ba2 97.6(4) . 3_455 ?
B7 O4 B5 125.2(13) 7_655 2_755 ?
B7 O4 Ba3 116.1(10) 7_655 . ?
B5 O4 Ba3 110.9(9) 2_755 . ?
B3 O5 B6 122.1(12) 3_445 5_756 ?
B3 O5 Ba5 95.2(9) 3_445 . ?
B6 O5 Ba5 112.5(9) 5_756 . ?
B3 O5 Ba2 131.1(10) 3_445 2_755 ?
B6 O5 Ba2 98.9(8) 5_756 2_755 ?
Ba5 O5 Ba2 91.8(3) . 2_755 ?
B4 O6 Na1 132.5(11) . 3_545 ?
B4 O6 Ba5 132.5(11) . 3_545 ?
Na1 O6 Ba5 0.00(11) 3_545 3_545 ?
B4 O6 Ba2 116.6(11) . . ?
Na1 O6 Ba2 101.0(4) 3_545 . ?
Ba5 O6 Ba2 101.0(4) 3_545 . ?
B4 O6 Ba4 92.1(9) . . ?
Na1 O6 Ba4 94.0(4) 3_545 . ?
Ba5 O6 Ba4 94.0(4) 3_545 . ?
Ba2 O6 Ba4 119.2(4) . . ?
B7 O7 B2 120.5(14) . 5_755 ?
B7 O7 Ba1 87.6(10) . . ?
B2 O7 Ba1 102.8(10) 5_755 . ?
B7 O7 Ba2 137.5(11) . . ?
B2 O7 Ba2 96.7(9) 5_755 . ?
Ba1 O7 Ba2 104.5(3) . . ?
B1 O8 B2 121.7(13) 5_765 5_755 ?
B1 O8 Ba1 87.9(9) 5_765 . ?
B2 O8 Ba1 99.9(9) 5_755 . ?
B1 O8 Ba3 79.9(9) 5_765 . ?
B2 O8 Ba3 155.7(10) 5_755 . ?
Ba1 O8 Ba3 91.2(3) . . ?
B1 O9 Mg1 144.5(11) 5_765 . ?
B1 O9 Ba3 107.8(10) 5_765 . ?
Mg1 O9 Ba3 102.6(5) . . ?
B1 O9 Ba3 101.2(10) 5_765 5_765 ?
Mg1 O9 Ba3 93.5(4) . 5_765 ?
Ba3 O9 Ba3 95.7(4) . 5_765 ?
B1 O9 Ba1 77.3(9) 5_765 . ?
Mg1 O9 Ba1 80.6(4) . . ?
Ba3 O9 Ba1 98.0(3) . . ?
Ba3 O9 Ba1 165.9(4) 5_765 . ?
B4 O10 B6 126.5(13) . . ?
B4 O10 Ba4 89.0(9) . . ?
B6 O10 Ba4 130.4(10) . . ?
B4 O10 Ba2 119.7(10) . 2_755 ?
B6 O10 Ba2 88.9(9) . 2_755 ?
Ba4 O10 Ba2 102.8(3) . 2_755 ?
B3 O11 Mg1 132.9(10) . . ?
B3 O11 Ba4 131.7(10) . 1_565 ?
Mg1 O11 Ba4 92.8(4) . 1_565 ?
B3 O11 Ba3 88.3(8) . 2_755 ?
Mg1 O11 Ba3 105.7(5) . 2_755 ?
Ba4 O11 Ba3 93.7(3) 1_565 2_755 ?
B3 O11 Ba5 80.9(8) . 3 ?
Mg1 O11 Ba5 90.1(4) . 3 ?
Ba4 O11 Ba5 85.0(3) 1_565 3 ?
Ba3 O11 Ba5 164.2(4) 2_755 3 ?
B5 O12 Mg1 124.8(12) . . ?
B5 O12 Ba1 136.9(11) . . ?
Mg1 O12 Ba1 93.3(4) . . ?
B5 O12 Ba5 83.3(9) . 2_755 ?
Mg1 O12 Ba5 114.9(5) . 2_755 ?
Ba1 O12 Ba5 99.3(4) . 2_755 ?
B7 O13 Ba2 119.5(12) . 2_755 ?
B7 O13 Ba5 129.1(11) . . ?
Ba2 O13 Ba5 98.2(4) 2_755 . ?
B7 O13 Ba1 89.4(11) . . ?
Ba2 O13 Ba1 113.9(4) 2_755 . ?
Ba5 O13 Ba1 106.4(4) . . ?
B1 O14 B6 121.7(13) . 2_765 ?
B1 O14 Ba5 109.6(9) . 6_565 ?
B6 O14 Ba5 94.6(9) 2_765 6_565 ?
B1 O14 Ba3 79.3(9) . . ?
B6 O14 Ba3 143.7(9) 2_765 . ?
Ba5 O14 Ba3 106.1(3) 6_565 . ?
Mg1 F1 Mg1 175.2(8) . 2_755 ?
Mg1 F1 Ba1 92.4(4) . . ?
Mg1 F1 Ba1 92.4(4) 2_755 . ?
Mg1 F1 Ba4 87.6(4) . 1_565 ?
Mg1 F1 Ba4 87.6(4) 2_755 1_565 ?
Ba1 F1 Ba4 180.000(1) . 1_565 ?
Mg1 F1 Ba3 84.87(14) . . ?
Mg1 F1 Ba3 94.71(14) 2_755 . ?
Ba1 F1 Ba3 95.0(2) . . ?
Ba4 F1 Ba3 85.0(2) 1_565 . ?
Mg1 F1 Ba3 94.71(14) . 2_755 ?
Mg1 F1 Ba3 84.87(14) 2_755 2_755 ?
Ba1 F1 Ba3 95.0(2) . 2_755 ?
Ba4 F1 Ba3 85.0(2) 1_565 2_755 ?
Ba3 F1 Ba3 170.0(5) . 2_755 ?
Mg1 F2 Ba4 95.9(4) . 1_565 ?
Mg1 F2 Ba3 97.1(4) . . ?
Ba4 F2 Ba3 99.0(3) 1_565 . ?
Mg1 F2 Ba5 91.1(4) . 3 ?
Ba4 F2 Ba5 88.2(3) 1_565 3 ?
Ba3 F2 Ba5 168.5(4) . 3 ?
Mg1 F2 Ba3 84.5(4) . 5_765 ?
Ba4 F2 Ba3 176.0(4) 1_565 5_765 ?
Ba3 F2 Ba3 85.0(3) . 5_765 ?
Ba5 F2 Ba3 87.8(3) 3 5_765 ?
Mg1 F3 Ba3 100.1(4) . 5_765 ?
Mg1 F3 Ba2 131.6(5) . 4_755 ?
Ba3 F3 Ba2 126.2(4) 5_765 4_755 ?
Mg1 F3 Na1 95.5(5) . 3 ?
Ba3 F3 Na1 98.8(4) 5_765 3 ?
Ba2 F3 Na1 90.7(3) 4_755 3 ?
Mg1 F3 Ba5 95.5(5) . 3 ?
Ba3 F3 Ba5 98.8(4) 5_765 3 ?
Ba2 F3 Ba5 90.7(3) 4_755 3 ?
Na1 F3 Ba5 0.00(7) 3 3 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         4.834
_refine_diff_density_min         -3.384
_refine_diff_density_rms         0.358
####################################################################### 
# 
# 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 1527035'
_audit_update_record             
;
2017-01-12 deposited with the CCDC.
2017-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B10 Ba4 Br F2 Na O18'
_chemical_formula_weight         1086.36

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   6.7401(9)
_cell_length_b                   11.4787(15)
_cell_length_c                   11.5013(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.862(9)
_cell_angle_gamma                90.00
_cell_volume                     889.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3751
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      27.42

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_absorpt_coefficient_mu    11.125
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3715
_exptl_absorpt_correction_T_max  0.4376
_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            8972
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2029
_reflns_number_gt                1805
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0213P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0132(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2029
_refine_ls_number_parameters     167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0478
_refine_ls_wR_factor_gt          0.0464
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.00214(3) 0.46740(2) 0.80306(2) 0.01164(9) Uani 1 1 d . . .
Ba2 Ba 0.16740(3) 0.20980(2) 1.03117(2) 0.01063(9) Uani 1 1 d . . .
Na1 Na -0.5000 0.5000 1.0000 0.0172(5) Uani 1 2 d S . .
B1 B 0.4992(7) 0.5089(4) 0.7424(4) 0.0108(9) Uani 1 1 d . . .
B2 B -0.0396(7) 0.2183(4) 1.3000(4) 0.0091(9) Uani 1 1 d . . .
B3 B 0.6897(7) 0.2730(4) 0.9726(4) 0.0100(9) Uani 1 1 d . . .
B4 B 0.3038(7) 0.3096(4) 1.2864(4) 0.0106(10) Uani 1 1 d . . .
B5 B 0.1414(7) 0.2009(4) 0.6950(4) 0.0093(9) Uani 1 1 d . . .
O1 O 0.4336(4) 0.2603(2) 1.1979(2) 0.0080(6) Uani 1 1 d . . .
O2 O -0.0934(4) 0.6957(2) 0.7482(2) 0.0099(6) Uani 1 1 d . . .
O3 O 0.3571(4) 0.5682(2) 0.8007(2) 0.0146(6) Uani 1 1 d . . .
O4 O 0.0065(5) 0.1084(2) 1.2354(3) 0.0190(7) Uani 1 1 d . . .
O5 O 0.5052(4) 0.3017(2) 0.9280(2) 0.0101(6) Uani 1 1 d . . .
O6 O 0.2528(4) 0.2510(2) 0.7929(2) 0.0118(6) Uani 1 1 d . . .
O7 O -0.2589(4) 0.2708(2) 1.0871(2) 0.0126(6) Uani 1 1 d . . .
O8 O -0.1583(4) 0.2559(3) 0.8976(2) 0.0124(6) Uani 1 1 d . . .
O9 O -0.3512(4) 0.5670(2) 0.6909(3) 0.0169(7) Uani 1 1 d . . .
F1 F -0.1833(3) 0.5584(2) 0.97768(19) 0.0168(5) Uani 1 1 d . . .
Br1 Br 0.0000 0.5000 0.5000 0.02441(17) Uani 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 F1 2.618(2) . ?
Ba1 O3 2.659(3) . ?
Ba1 O2 2.767(3) . ?
Ba1 F1 2.782(2) 3_567 ?
Ba1 O8 2.885(3) . ?
Ba1 O9 2.906(3) . ?
Ba1 O1 2.911(3) 4_565 ?
Ba1 O6 3.008(3) . ?
Ba1 B4 3.424(5) 3_567 ?
Ba1 B4 3.452(5) 4_565 ?
Ba1 B1 3.471(5) 1_455 ?
Ba1 B1 3.477(5) . ?
Ba2 O1 2.648(3) . ?
Ba2 F1 2.664(2) 3_567 ?
Ba2 O8 2.691(3) . ?
Ba2 O5 2.807(3) . ?
Ba2 O2 2.819(3) 3_567 ?
Ba2 O6 2.857(3) . ?
Ba2 O4 2.866(3) . ?
Ba2 O7 3.046(3) . ?
Ba2 Br1 3.3175(4) 2_546 ?
Ba2 B3 3.348(5) 1_455 ?
Ba2 B2 3.463(5) 4_665 ?
Ba2 Na1 4.0377(5) 1_655 ?
Na1 F1 2.260(2) . ?
Na1 F1 2.260(2) 3_467 ?
Na1 O5 2.423(3) 3_567 ?
Na1 O5 2.423(3) 1_455 ?
Na1 O3 2.579(3) 1_455 ?
Na1 O3 2.579(3) 3_567 ?
Na1 B3 2.924(5) 3_567 ?
Na1 B3 2.924(5) 1_455 ?
Na1 B1 2.964(5) 1_455 ?
Na1 B1 2.964(5) 3_567 ?
Na1 Ba1 4.0046(5) 3_567 ?
Na1 Ba1 4.0046(6) 1_455 ?
B1 O4 1.350(6) 4_665 ?
B1 O9 1.361(5) 1_655 ?
B1 O3 1.368(5) . ?
B1 Na1 2.964(5) 1_655 ?
B1 Ba1 3.471(5) 1_655 ?
B2 O6 1.443(5) 4_566 ?
B2 O2 1.455(5) 3_567 ?
B2 O4 1.502(5) . ?
B2 O5 1.511(5) 4_566 ?
B2 Ba2 3.463(4) 4_566 ?
B3 O7 1.351(5) 1_655 ?
B3 O5 1.370(5) . ?
B3 O8 1.374(5) 1_655 ?
B3 Na1 2.924(5) 1_655 ?
B3 Ba2 3.348(5) 1_655 ?
B4 O2 1.461(5) 3_567 ?
B4 O9 1.473(5) 3_567 ?
B4 O1 1.476(5) . ?
B4 O8 1.498(5) 4_666 ?
B4 Ba1 3.424(5) 3_567 ?
B4 Ba1 3.452(5) 4_666 ?
B5 O6 1.452(5) . ?
B5 O7 1.467(5) 4_665 ?
B5 O1 1.471(5) 4_565 ?
B5 O3 1.524(5) 2_546 ?
O1 B5 1.471(5) 4_666 ?
O1 Ba1 2.911(3) 4_666 ?
O2 B2 1.455(5) 3_567 ?
O2 B4 1.461(5) 3_567 ?
O2 Ba2 2.819(3) 3_567 ?
O3 B5 1.524(5) 2_556 ?
O3 Na1 2.579(3) 1_655 ?
O4 B1 1.350(6) 4_566 ?
O5 B2 1.511(5) 4_665 ?
O5 Na1 2.423(3) 1_655 ?
O6 B2 1.443(5) 4_665 ?
O7 B3 1.351(5) 1_455 ?
O7 B5 1.467(5) 4_566 ?
O8 B3 1.374(5) 1_455 ?
O8 B4 1.498(5) 4_565 ?
O9 B1 1.361(5) 1_455 ?
O9 B4 1.473(5) 3_567 ?
F1 Ba2 2.664(2) 3_567 ?
F1 Ba1 2.782(2) 3_567 ?
Br1 Ba2 3.3175(4) 2_556 ?
Br1 Ba2 3.3175(4) 4_565 ?
Br1 Ba1 3.5052(5) 3_566 ?

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
F1 Ba1 O3 106.65(8) . . ?
F1 Ba1 O2 71.55(8) . . ?
O3 Ba1 O2 77.78(8) . . ?
F1 Ba1 F1 63.49(8) . 3_567 ?
O3 Ba1 F1 71.76(8) . 3_567 ?
O2 Ba1 F1 113.58(7) . 3_567 ?
F1 Ba1 O8 81.52(8) . . ?
O3 Ba1 O8 135.94(8) . . ?
O2 Ba1 O8 142.73(8) . . ?
F1 Ba1 O8 74.19(7) 3_567 . ?
F1 Ba1 O9 77.21(7) . . ?
O3 Ba1 O9 123.31(8) . . ?
O2 Ba1 O9 49.05(8) . . ?
F1 Ba1 O9 140.70(7) 3_567 . ?
O8 Ba1 O9 100.75(8) . . ?
F1 Ba1 O1 127.15(7) . 4_565 ?
O3 Ba1 O1 121.16(8) . 4_565 ?
O2 Ba1 O1 136.32(7) . 4_565 ?
F1 Ba1 O1 109.87(7) 3_567 4_565 ?
O8 Ba1 O1 49.04(7) . 4_565 ?
O9 Ba1 O1 92.99(8) . 4_565 ?
F1 Ba1 O6 129.95(7) . . ?
O3 Ba1 O6 81.50(8) . . ?
O2 Ba1 O6 154.17(8) . . ?
F1 Ba1 O6 73.53(7) 3_567 . ?
O8 Ba1 O6 62.46(8) . . ?
O9 Ba1 O6 139.54(7) . . ?
O1 Ba1 O6 47.49(7) 4_565 . ?
F1 Ba1 B4 68.55(9) . 3_567 ?
O3 Ba1 B4 101.82(10) . 3_567 ?
O2 Ba1 B4 24.48(9) . 3_567 ?
F1 Ba1 B4 126.48(9) 3_567 3_567 ?
O8 Ba1 B4 120.86(10) . 3_567 ?
O9 Ba1 B4 25.26(9) . 3_567 ?
O1 Ba1 B4 117.42(9) 4_565 3_567 ?
O6 Ba1 B4 159.88(9) . 3_567 ?
F1 Ba1 B4 102.50(10) . 4_565 ?
O3 Ba1 B4 138.36(10) . 4_565 ?
O2 Ba1 B4 140.61(9) . 4_565 ?
F1 Ba1 B4 96.30(9) 3_567 4_565 ?
O8 Ba1 B4 25.38(9) . 4_565 ?
O9 Ba1 B4 91.57(9) . 4_565 ?
O1 Ba1 B4 25.02(9) 4_565 4_565 ?
O6 Ba1 B4 56.93(9) . 4_565 ?
B4 Ba1 B4 116.33(3) 3_567 4_565 ?
F1 Ba1 B1 67.16(9) . 1_455 ?
O3 Ba1 B1 144.24(10) . 1_455 ?
O2 Ba1 B1 66.77(10) . 1_455 ?
F1 Ba1 B1 126.43(9) 3_567 1_455 ?
O8 Ba1 B1 79.37(10) . 1_455 ?
O9 Ba1 B1 22.47(10) . 1_455 ?
O1 Ba1 B1 84.20(9) 4_565 1_455 ?
O6 Ba1 B1 130.65(10) . 1_455 ?
B4 Ba1 B1 42.48(11) 3_567 1_455 ?
B4 Ba1 B1 75.01(11) 4_565 1_455 ?
F1 Ba1 B1 125.92(9) . . ?
O3 Ba1 B1 20.77(10) . . ?
O2 Ba1 B1 92.47(10) . . ?
F1 Ba1 B1 78.40(9) 3_567 . ?
O8 Ba1 B1 124.50(9) . . ?
O9 Ba1 B1 129.65(10) . . ?
O1 Ba1 B1 100.41(9) 4_565 . ?
O6 Ba1 B1 63.85(10) . . ?
B4 Ba1 B1 114.33(11) 3_567 . ?
B4 Ba1 B1 119.28(11) 4_565 . ?
B1 Ba1 B1 151.87(15) 1_455 . ?
O1 Ba2 F1 77.39(7) . 3_567 ?
O1 Ba2 O8 153.07(8) . . ?
F1 Ba2 O8 79.34(8) 3_567 . ?
O1 Ba2 O5 71.59(8) . . ?
F1 Ba2 O5 64.82(7) 3_567 . ?
O8 Ba2 O5 110.04(8) . . ?
O1 Ba2 O2 53.07(8) . 3_567 ?
F1 Ba2 O2 70.05(7) 3_567 3_567 ?
O8 Ba2 O2 105.86(8) . 3_567 ?
O5 Ba2 O2 113.93(8) . 3_567 ?
O1 Ba2 O6 120.36(8) . . ?
F1 Ba2 O6 77.79(7) 3_567 . ?
O8 Ba2 O6 66.80(8) . . ?
O5 Ba2 O6 48.78(8) . . ?
O2 Ba2 O6 147.83(8) 3_567 . ?
O1 Ba2 O4 76.16(8) . . ?
F1 Ba2 O4 116.97(7) 3_567 . ?
O8 Ba2 O4 102.97(9) . . ?
O5 Ba2 O4 146.38(8) . . ?
O2 Ba2 O4 48.37(8) 3_567 . ?
O6 Ba2 O4 161.18(8) . . ?
O1 Ba2 O7 114.73(8) . . ?
F1 Ba2 O7 79.51(7) 3_567 . ?
O8 Ba2 O7 46.97(7) . . ?
O5 Ba2 O7 141.85(7) . . ?
O2 Ba2 O7 61.70(7) 3_567 . ?
O6 Ba2 O7 112.65(7) . . ?
O4 Ba2 O7 62.35(8) . . ?
O1 Ba2 Br1 78.05(6) . 2_546 ?
F1 Ba2 Br1 133.82(5) 3_567 2_546 ?
O8 Ba2 Br1 128.51(6) . 2_546 ?
O5 Ba2 Br1 70.54(5) . 2_546 ?
O2 Ba2 Br1 121.10(5) 3_567 2_546 ?
O6 Ba2 Br1 81.87(6) . 2_546 ?
O4 Ba2 Br1 93.94(6) . 2_546 ?
O7 Ba2 Br1 146.62(5) . 2_546 ?
O1 Ba2 B3 136.31(10) . 1_455 ?
F1 Ba2 B3 79.38(9) 3_567 1_455 ?
O8 Ba2 B3 23.20(10) . 1_455 ?
O5 Ba2 B3 128.43(9) . 1_455 ?
O2 Ba2 B3 84.31(10) 3_567 1_455 ?
O6 Ba2 B3 89.63(10) . 1_455 ?
O4 Ba2 B3 82.30(10) . 1_455 ?
O7 Ba2 B3 23.80(9) . 1_455 ?
Br1 Ba2 B3 141.67(8) 2_546 1_455 ?
O1 Ba2 B2 96.56(10) . 4_665 ?
F1 Ba2 B2 73.03(9) 3_567 4_665 ?
O8 Ba2 B2 89.42(10) . 4_665 ?
O5 Ba2 B2 25.22(9) . 4_665 ?
O2 Ba2 B2 136.18(9) 3_567 4_665 ?
O6 Ba2 B2 24.02(9) . 4_665 ?
O4 Ba2 B2 165.12(10) . 4_665 ?
O7 Ba2 B2 132.27(9) . 4_665 ?
Br1 Ba2 B2 71.68(8) 2_546 4_665 ?
B3 Ba2 B2 111.25(11) 1_455 4_665 ?
O1 Ba2 Na1 61.21(6) . 1_655 ?
F1 Ba2 Na1 31.76(5) 3_567 1_655 ?
O8 Ba2 Na1 103.42(6) . 1_655 ?
O5 Ba2 Na1 36.12(5) . 1_655 ?
O2 Ba2 Na1 82.96(5) 3_567 1_655 ?
O6 Ba2 Na1 69.43(6) . 1_655 ?
O4 Ba2 Na1 129.33(6) . 1_655 ?
O7 Ba2 Na1 111.05(5) . 1_655 ?
Br1 Ba2 Na1 102.135(12) 2_546 1_655 ?
B3 Ba2 Na1 109.67(8) 1_455 1_655 ?
B2 Ba2 Na1 53.36(7) 4_665 1_655 ?
F1 Na1 F1 180.0 . 3_467 ?
F1 Na1 O5 77.53(9) . 3_567 ?
F1 Na1 O5 102.47(9) 3_467 3_567 ?
F1 Na1 O5 102.47(9) . 1_455 ?
F1 Na1 O5 77.53(9) 3_467 1_455 ?
O5 Na1 O5 180.000(1) 3_567 1_455 ?
F1 Na1 O3 97.80(8) . 1_455 ?
F1 Na1 O3 82.20(8) 3_467 1_455 ?
O5 Na1 O3 90.55(9) 3_567 1_455 ?
O5 Na1 O3 89.45(9) 1_455 1_455 ?
F1 Na1 O3 82.20(8) . 3_567 ?
F1 Na1 O3 97.80(8) 3_467 3_567 ?
O5 Na1 O3 89.45(9) 3_567 3_567 ?
O5 Na1 O3 90.55(9) 1_455 3_567 ?
O3 Na1 O3 180.00(12) 1_455 3_567 ?
F1 Na1 B3 99.53(11) . 3_567 ?
F1 Na1 B3 80.47(11) 3_467 3_567 ?
O5 Na1 B3 27.71(10) 3_567 3_567 ?
O5 Na1 B3 152.29(11) 1_455 3_567 ?
O3 Na1 B3 70.94(11) 1_455 3_567 ?
O3 Na1 B3 109.06(11) 3_567 3_567 ?
F1 Na1 B3 80.47(11) . 1_455 ?
F1 Na1 B3 99.53(11) 3_467 1_455 ?
O5 Na1 B3 152.29(11) 3_567 1_455 ?
O5 Na1 B3 27.71(10) 1_455 1_455 ?
O3 Na1 B3 109.06(11) 1_455 1_455 ?
O3 Na1 B3 70.94(11) 3_567 1_455 ?
B3 Na1 B3 180.00(18) 3_567 1_455 ?
F1 Na1 B1 81.21(11) . 1_455 ?
F1 Na1 B1 98.79(11) 3_467 1_455 ?
O5 Na1 B1 108.04(11) 3_567 1_455 ?
O5 Na1 B1 71.96(11) 1_455 1_455 ?
O3 Na1 B1 27.47(11) 1_455 1_455 ?
O3 Na1 B1 152.53(11) 3_567 1_455 ?
B3 Na1 B1 95.20(13) 3_567 1_455 ?
B3 Na1 B1 84.80(13) 1_455 1_455 ?
F1 Na1 B1 98.79(11) . 3_567 ?
F1 Na1 B1 81.21(11) 3_467 3_567 ?
O5 Na1 B1 71.96(11) 3_567 3_567 ?
O5 Na1 B1 108.04(11) 1_455 3_567 ?
O3 Na1 B1 152.53(11) 1_455 3_567 ?
O3 Na1 B1 27.47(11) 3_567 3_567 ?
B3 Na1 B1 84.80(13) 3_567 3_567 ?
B3 Na1 B1 95.20(13) 1_455 3_567 ?
B1 Na1 B1 180.00(18) 1_455 3_567 ?
F1 Na1 Ba1 42.22(6) . 3_567 ?
F1 Na1 Ba1 137.78(6) 3_467 3_567 ?
O5 Na1 Ba1 74.93(6) 3_567 3_567 ?
O5 Na1 Ba1 105.07(6) 1_455 3_567 ?
O3 Na1 Ba1 139.13(6) 1_455 3_567 ?
O3 Na1 Ba1 40.87(6) 3_567 3_567 ?
B3 Na1 Ba1 102.53(9) 3_567 3_567 ?
B3 Na1 Ba1 77.47(9) 1_455 3_567 ?
B1 Na1 Ba1 122.43(9) 1_455 3_567 ?
B1 Na1 Ba1 57.57(9) 3_567 3_567 ?
F1 Na1 Ba1 137.78(6) . 1_455 ?
F1 Na1 Ba1 42.22(6) 3_467 1_455 ?
O5 Na1 Ba1 105.07(6) 3_567 1_455 ?
O5 Na1 Ba1 74.93(6) 1_455 1_455 ?
O3 Na1 Ba1 40.87(6) 1_455 1_455 ?
O3 Na1 Ba1 139.13(6) 3_567 1_455 ?
B3 Na1 Ba1 77.47(9) 3_567 1_455 ?
B3 Na1 Ba1 102.53(9) 1_455 1_455 ?
B1 Na1 Ba1 57.57(9) 1_455 1_455 ?
B1 Na1 Ba1 122.43(9) 3_567 1_455 ?
Ba1 Na1 Ba1 180.0 3_567 1_455 ?
O4 B1 O9 115.7(4) 4_665 1_655 ?
O4 B1 O3 123.6(4) 4_665 . ?
O9 B1 O3 120.7(4) 1_655 . ?
O4 B1 Na1 91.5(3) 4_665 1_655 ?
O9 B1 Na1 118.4(3) 1_655 1_655 ?
O3 B1 Na1 60.4(2) . 1_655 ?
O4 B1 Ba1 80.7(2) 4_665 1_655 ?
O9 B1 Ba1 54.7(2) 1_655 1_655 ?
O3 B1 Ba1 131.6(3) . 1_655 ?
Na1 B1 Ba1 79.89(10) 1_655 1_655 ?
O4 B1 Ba1 85.0(2) 4_665 . ?
O9 B1 Ba1 152.5(3) 1_655 . ?
O3 B1 Ba1 43.56(19) . . ?
Na1 B1 Ba1 76.42(11) 1_655 . ?
Ba1 B1 Ba1 151.87(15) 1_655 . ?
O6 B2 O2 115.0(3) 4_566 3_567 ?
O6 B2 O4 113.2(3) 4_566 . ?
O2 B2 O4 104.0(3) 3_567 . ?
O6 B2 O5 104.7(3) 4_566 4_566 ?
O2 B2 O5 111.6(3) 3_567 4_566 ?
O4 B2 O5 108.4(3) . 4_566 ?
O6 B2 Ba2 53.74(18) 4_566 4_566 ?
O2 B2 Ba2 120.3(3) 3_567 4_566 ?
O4 B2 Ba2 135.4(3) . 4_566 ?
O5 B2 Ba2 52.32(17) 4_566 4_566 ?
O7 B3 O5 124.8(4) 1_655 . ?
O7 B3 O8 115.9(4) 1_655 1_655 ?
O5 B3 O8 119.1(4) . 1_655 ?
O7 B3 Na1 90.6(2) 1_655 1_655 ?
O5 B3 Na1 55.3(2) . 1_655 ?
O8 B3 Na1 122.2(3) 1_655 1_655 ?
O7 B3 Ba2 65.5(2) 1_655 1_655 ?
O5 B3 Ba2 169.4(3) . 1_655 ?
O8 B3 Ba2 50.49(19) 1_655 1_655 ?
Na1 B3 Ba2 126.33(15) 1_655 1_655 ?
O2 B4 O9 106.9(3) 3_567 3_567 ?
O2 B4 O1 112.8(3) 3_567 . ?
O9 B4 O1 111.1(3) 3_567 . ?
O2 B4 O8 110.4(3) 3_567 4_666 ?
O9 B4 O8 107.5(3) 3_567 4_666 ?
O1 B4 O8 107.9(3) . 4_666 ?
O2 B4 Ba1 51.67(18) 3_567 3_567 ?
O9 B4 Ba1 57.29(19) 3_567 3_567 ?
O1 B4 Ba1 116.3(2) . 3_567 ?
O8 B4 Ba1 135.7(3) 4_666 3_567 ?
O2 B4 Ba1 110.3(2) 3_567 4_666 ?
O9 B4 Ba1 142.6(3) 3_567 4_666 ?
O1 B4 Ba1 56.52(18) . 4_666 ?
O8 B4 Ba1 55.64(19) 4_666 4_666 ?
Ba1 B4 Ba1 158.99(15) 3_567 4_666 ?
O6 B5 O7 109.2(3) . 4_665 ?
O6 B5 O1 109.3(3) . 4_565 ?
O7 B5 O1 114.5(3) 4_665 4_565 ?
O6 B5 O3 111.6(3) . 2_546 ?
O7 B5 O3 104.2(3) 4_665 2_546 ?
O1 B5 O3 107.9(3) 4_565 2_546 ?
B5 O1 B4 119.1(3) 4_666 . ?
B5 O1 Ba2 132.3(2) 4_666 . ?
B4 O1 Ba2 100.4(2) . . ?
B5 O1 Ba1 98.2(2) 4_666 4_666 ?
B4 O1 Ba1 98.5(2) . 4_666 ?
Ba2 O1 Ba1 101.47(8) . 4_666 ?
B2 O2 B4 121.9(3) 3_567 3_567 ?
B2 O2 Ba1 126.0(2) 3_567 . ?
B4 O2 Ba1 103.9(2) 3_567 . ?
B2 O2 Ba2 102.2(2) 3_567 3_567 ?
B4 O2 Ba2 93.6(2) 3_567 3_567 ?
Ba1 O2 Ba2 101.87(8) . 3_567 ?
B1 O3 B5 120.6(3) . 2_556 ?
B1 O3 Na1 92.1(2) . 1_655 ?
B5 O3 Na1 105.8(2) 2_556 1_655 ?
B1 O3 Ba1 115.7(3) . . ?
B5 O3 Ba1 116.1(2) 2_556 . ?
Na1 O3 Ba1 99.73(9) 1_655 . ?
B1 O4 B2 143.2(3) 4_566 . ?
B1 O4 Ba2 118.0(3) 4_566 . ?
B2 O4 Ba2 98.8(2) . . ?
B3 O5 B2 118.6(3) . 4_665 ?
B3 O5 Na1 96.9(2) . 1_655 ?
B2 O5 Na1 118.1(2) 4_665 1_655 ?
B3 O5 Ba2 119.4(2) . . ?
B2 O5 Ba2 102.5(2) 4_665 . ?
Na1 O5 Ba2 100.81(9) 1_655 . ?
B2 O6 B5 128.0(3) 4_665 . ?
B2 O6 Ba2 102.2(2) 4_665 . ?
B5 O6 Ba2 124.3(2) . . ?
B2 O6 Ba1 110.0(2) 4_665 . ?
B5 O6 Ba1 94.6(2) . . ?
Ba2 O6 Ba1 88.21(7) . . ?
B3 O7 B5 135.3(3) 1_455 4_566 ?
B3 O7 Ba2 90.7(2) 1_455 . ?
B5 O7 Ba2 133.7(2) 4_566 . ?
B3 O8 B4 119.8(3) 1_455 4_565 ?
B3 O8 Ba2 106.3(2) 1_455 . ?
B4 O8 Ba2 120.1(2) 4_565 . ?
B3 O8 Ba1 114.4(2) 1_455 . ?
B4 O8 Ba1 99.0(2) 4_565 . ?
Ba2 O8 Ba1 94.11(8) . . ?
B1 O9 B4 123.6(3) 1_455 3_567 ?
B1 O9 Ba1 102.8(3) 1_455 . ?
B4 O9 Ba1 97.4(2) 3_567 . ?
Na1 F1 Ba1 116.43(9) . . ?
Na1 F1 Ba2 109.89(9) . 3_567 ?
Ba1 F1 Ba2 110.39(8) . 3_567 ?
Na1 F1 Ba1 104.70(8) . 3_567 ?
Ba1 F1 Ba1 116.51(8) . 3_567 ?
Ba2 F1 Ba1 97.12(7) 3_567 3_567 ?
Ba2 Br1 Ba2 180.0 2_556 4_565 ?
Ba2 Br1 Ba1 101.770(8) 2_556 . ?
Ba2 Br1 Ba1 78.230(8) 4_565 . ?
Ba2 Br1 Ba1 78.231(8) 2_556 3_566 ?
Ba2 Br1 Ba1 101.769(8) 4_565 3_566 ?
Ba1 Br1 Ba1 180.0 . 3_566 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.188
