# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1540437'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H4 B10 Ba2 O20 Pb'
_chemical_formula_weight         914.00

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'
H H 0.0000 0.0000 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P31c '

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

_cell_length_a                   10.218(8)
_cell_length_b                   10.218(8)
_cell_length_c                   8.587(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     776.3(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1725
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.74

_exptl_crystal_description       block
_exptl_crystal_colour            corlorless
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    15.952
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4809
_exptl_absorpt_correction_T_max  0.7455
_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            4331
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         27.26
_reflns_number_total             1109
_reflns_number_gt                964
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0652P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0071(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_number_reflns         1109
_refine_ls_number_parameters     106
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.059
_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 0.59557(9) 0.72495(9) 0.7350(2) 0.0233(3) Uani 0.72(4) 1 d P . .
Pb1 Pb 0.59557(9) 0.72495(9) 0.7350(2) 0.0233(3) Uani 0.28(4) 1 d P . .
B1 B 0.8702(18) 0.5686(19) 0.826(2) 0.017(4) Uani 1 1 d U . .
B2 B 0.4965(18) 0.7064(17) 1.093(2) 0.018(3) Uani 1 1 d . . .
B3 B 0.394(2) 0.426(2) 1.058(2) 0.026(4) Uani 1 1 d . . .
B4 B 1.0000 1.0000 0.554(5) 0.032(8) Uani 1 3 d S . .
O1 O 0.3333 0.6667 0.716(3) 0.025(5) Uani 1 3 d SD . .
O2 O 0.8721(14) 0.8612(15) 0.545(2) 0.049(4) Uani 1 1 d D . .
O3 O 0.6123(11) 1.0061(12) 0.7242(12) 0.021(3) Uani 1 1 d U . .
O4 O 0.5941(12) 0.8426(11) 1.0054(13) 0.019(3) Uani 1 1 d . . .
O5 O 0.7323(12) 0.5337(12) 0.7610(12) 0.021(3) Uani 1 1 d U . .
O6 O 0.3333 0.6667 1.0730(18) 0.010(3) Uani 1 3 d SU . .
O7 O 0.5147(11) 0.5834(11) 1.0283(12) 0.014(2) Uani 1 1 d . . .
O8 O 0.8895(12) 0.5709(12) 0.9791(12) 0.016(2) Uani 1 1 d . . .
H1 H 0.3333 0.6667 0.821(4) 0.020 Uiso 1 3 d SD . .
H2 H 0.795(13) 0.765(7) 0.55(2) 0.020 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O1 2.442(3) . ?
Ba1 O4 2.619(11) . ?
Ba1 O7 2.741(10) 4_554 ?
Ba1 O3 2.793(12) . ?
Ba1 O7 2.815(11) . ?
Ba1 O8 2.853(11) 4_554 ?
Ba1 O5 2.924(12) . ?
Ba1 O2 2.939(14) . ?
Ba1 O3 3.005(10) 3_565 ?
Ba1 B2 3.211(18) . ?
Ba1 B3 3.296(19) 4_554 ?
Ba1 B2 3.296(18) 4_554 ?
B1 O8 1.33(2) . ?
B1 O5 1.39(2) . ?
B1 O3 1.423(19) 2_765 ?
B2 O4 1.45(2) . ?
B2 O7 1.467(18) . ?
B2 O5 1.48(2) 4 ?
B2 O6 1.515(17) . ?
B2 Ba1 3.296(18) 4 ?
B3 O3 1.46(2) 6_655 ?
B3 O4 1.47(2) 3_565 ?
B3 O7 1.48(2) . ?
B3 O8 1.48(2) 2_655 ?
B3 Ba1 3.296(19) 4 ?
B3 Ba1 3.44(2) 6_655 ?
B4 O2 1.368(12) . ?
B4 O2 1.368(12) 2_765 ?
B4 O2 1.368(12) 3_675 ?
O1 Pb1 2.442(3) 2_665 ?
O1 Ba1 2.442(3) 2_665 ?
O1 Pb1 2.442(3) 3_565 ?
O1 Ba1 2.442(3) 3_565 ?
O3 B1 1.423(19) 3_675 ?
O3 B3 1.46(2) 6_664 ?
O3 Ba1 3.005(10) 2_665 ?
O4 B3 1.47(2) 2_665 ?
O5 B2 1.48(2) 4_554 ?
O6 B2 1.515(17) 2_665 ?
O6 B2 1.515(17) 3_565 ?
O7 Pb1 2.741(10) 4 ?
O7 Ba1 2.741(10) 4 ?
O8 B3 1.48(2) 3_665 ?
O8 Ba1 2.853(11) 4 ?

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
O1 Ba1 O4 85.1(5) . . ?
O1 Ba1 O7 98.7(4) . 4_554 ?
O4 Ba1 O7 157.8(3) . 4_554 ?
O1 Ba1 O3 75.2(2) . . ?
O4 Ba1 O3 64.4(3) . . ?
O7 Ba1 O3 137.8(3) 4_554 . ?
O1 Ba1 O7 86.0(5) . . ?
O4 Ba1 O7 51.3(3) . . ?
O7 Ba1 O7 106.9(3) 4_554 . ?
O3 Ba1 O7 114.2(3) . . ?
O1 Ba1 O8 71.5(5) . 4_554 ?
O4 Ba1 O8 112.9(3) . 4_554 ?
O7 Ba1 O8 88.9(3) 4_554 4_554 ?
O3 Ba1 O8 49.2(3) . 4_554 ?
O7 Ba1 O8 154.4(3) . 4_554 ?
O1 Ba1 O5 132.4(2) . . ?
O4 Ba1 O5 110.7(3) . . ?
O7 Ba1 O5 51.3(3) 4_554 . ?
O3 Ba1 O5 152.4(3) . . ?
O7 Ba1 O5 72.8(3) . . ?
O8 Ba1 O5 131.7(3) 4_554 . ?
O1 Ba1 O2 139.1(6) . . ?
O4 Ba1 O2 119.9(4) . . ?
O7 Ba1 O2 70.7(4) 4_554 . ?
O3 Ba1 O2 86.8(4) . . ?
O7 Ba1 O2 134.8(4) . . ?
O8 Ba1 O2 69.0(4) 4_554 . ?
O5 Ba1 O2 72.0(4) . . ?
O1 Ba1 O3 71.2(2) . 3_565 ?
O4 Ba1 O3 113.3(3) . 3_565 ?
O7 Ba1 O3 49.1(3) 4_554 3_565 ?
O3 Ba1 O3 146.4(3) . 3_565 ?
O7 Ba1 O3 65.3(3) . 3_565 ?
O8 Ba1 O3 116.1(3) 4_554 3_565 ?
O5 Ba1 O3 61.3(3) . 3_565 ?
O2 Ba1 O3 118.2(3) . 3_565 ?
O1 Ba1 B2 77.0(6) . . ?
O4 Ba1 B2 26.4(4) . . ?
O7 Ba1 B2 133.1(4) 4_554 . ?
O3 Ba1 B2 87.0(4) . . ?
O7 Ba1 B2 27.2(4) . . ?
O8 Ba1 B2 130.8(4) 4_554 . ?
O5 Ba1 B2 97.4(4) . . ?
O2 Ba1 B2 139.3(4) . . ?
O3 Ba1 B2 86.9(3) 3_565 . ?
O1 Ba1 B3 76.6(4) . 4_554 ?
O4 Ba1 B3 139.3(5) . 4_554 ?
O7 Ba1 B3 26.4(4) 4_554 4_554 ?
O3 Ba1 B3 140.3(4) . 4_554 ?
O7 Ba1 B3 91.0(5) . 4_554 ?
O8 Ba1 B3 95.4(4) 4_554 4_554 ?
O5 Ba1 B3 62.1(4) . 4_554 ?
O2 Ba1 B3 96.8(5) . 4_554 ?
O3 Ba1 B3 26.2(5) 3_565 4_554 ?
B2 Ba1 B3 113.0(5) . 4_554 ?
O1 Ba1 B2 121.7(4) . 4_554 ?
O4 Ba1 B2 137.4(4) . 4_554 ?
O7 Ba1 B2 26.1(3) 4_554 4_554 ?
O3 Ba1 B2 148.2(4) . 4_554 ?
O7 Ba1 B2 94.8(4) . 4_554 ?
O8 Ba1 B2 107.2(4) 4_554 4_554 ?
O5 Ba1 B2 26.7(4) . 4_554 ?
O2 Ba1 B2 62.7(4) . 4_554 ?
O3 Ba1 B2 57.2(4) 3_565 4_554 ?
B2 Ba1 B2 121.5(4) . 4_554 ?
B3 Ba1 B2 45.1(4) 4_554 4_554 ?
O8 B1 O5 121.8(14) . . ?
O8 B1 O3 120.0(14) . 2_765 ?
O5 B1 O3 118.2(15) . 2_765 ?
O4 B2 O7 107.8(12) . . ?
O4 B2 O5 109.9(12) . 4 ?
O7 B2 O5 112.9(13) . 4 ?
O4 B2 O6 109.6(12) . . ?
O7 B2 O6 108.8(11) . . ?
O5 B2 O6 107.9(13) 4 . ?
O4 B2 Ba1 53.4(7) . . ?
O7 B2 Ba1 61.2(7) . . ?
O5 B2 Ba1 151.2(10) 4 . ?
O6 B2 Ba1 100.4(10) . . ?
O4 B2 Ba1 104.8(9) . 4 ?
O7 B2 Ba1 55.3(7) . 4 ?
O5 B2 Ba1 62.5(8) 4 4 ?
O6 B2 Ba1 145.4(9) . 4 ?
Ba1 B2 Ba1 96.8(4) . 4 ?
O3 B3 O4 109.9(14) 6_655 3_565 ?
O3 B3 O7 109.6(13) 6_655 . ?
O4 B3 O7 109.4(14) 3_565 . ?
O3 B3 O8 106.5(14) 6_655 2_655 ?
O4 B3 O8 111.0(13) 3_565 2_655 ?
O7 B3 O8 110.5(14) . 2_655 ?
O3 B3 Ba1 65.7(8) 6_655 4 ?
O4 B3 Ba1 156.4(10) 3_565 4 ?
O7 B3 Ba1 55.4(7) . 4 ?
O8 B3 Ba1 92.2(9) 2_655 4 ?
O3 B3 Ba1 52.2(8) 6_655 6_655 ?
O4 B3 Ba1 119.2(11) 3_565 6_655 ?
O7 B3 Ba1 131.3(10) . 6_655 ?
O8 B3 Ba1 54.8(8) 2_655 6_655 ?
Ba1 B3 Ba1 77.6(4) 4 6_655 ?
O2 B4 O2 119.7(4) . 2_765 ?
O2 B4 O2 119.7(4) . 3_675 ?
O2 B4 O2 119.7(4) 2_765 3_675 ?
Pb1 O1 Ba1 0.00(10) 2_665 2_665 ?
Pb1 O1 Pb1 119.55(12) 2_665 3_565 ?
Ba1 O1 Pb1 119.55(12) 2_665 3_565 ?
Pb1 O1 Ba1 119.55(12) 2_665 3_565 ?
Ba1 O1 Ba1 119.55(12) 2_665 3_565 ?
Pb1 O1 Ba1 0.00(10) 3_565 3_565 ?
Pb1 O1 Ba1 119.55(12) 2_665 . ?
Ba1 O1 Ba1 119.55(12) 2_665 . ?
Pb1 O1 Ba1 119.55(12) 3_565 . ?
Ba1 O1 Ba1 119.55(12) 3_565 . ?
B4 O2 Ba1 130.9(17) . . ?
B1 O3 B3 120.4(13) 3_675 6_664 ?
B1 O3 Ba1 125.8(10) 3_675 . ?
B3 O3 Ba1 103.4(9) 6_664 . ?
B1 O3 Ba1 116.6(9) 3_675 2_665 ?
B3 O3 Ba1 88.1(9) 6_664 2_665 ?
Ba1 O3 Ba1 93.4(3) . 2_665 ?
B2 O4 B3 110.5(12) . 2_665 ?
B2 O4 Ba1 100.2(8) . . ?
B3 O4 Ba1 135.2(10) 2_665 . ?
B1 O5 B2 119.1(13) . 4_554 ?
B1 O5 Ba1 128.5(10) . . ?
B2 O5 Ba1 90.8(8) 4_554 . ?
B2 O6 B2 118.8(3) 2_665 3_565 ?
B2 O6 B2 118.8(3) 2_665 . ?
B2 O6 B2 118.8(3) 3_565 . ?
B2 O7 B3 118.3(12) . . ?
B2 O7 Pb1 98.6(8) . 4 ?
B3 O7 Pb1 98.2(9) . 4 ?
B2 O7 Ba1 98.6(8) . 4 ?
B3 O7 Ba1 98.2(9) . 4 ?
Pb1 O7 Ba1 0.00(7) 4 4 ?
B2 O7 Ba1 91.6(8) . . ?
B3 O7 Ba1 125.8(10) . . ?
Pb1 O7 Ba1 122.3(4) 4 . ?
Ba1 O7 Ba1 122.3(4) 4 . ?
B1 O8 B3 125.4(14) . 3_665 ?
B1 O8 Ba1 132.4(10) . 4 ?
B3 O8 Ba1 100.2(10) 3_665 4 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.26
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.673
_refine_diff_density_min         -2.123
_refine_diff_density_rms         0.296
####################################################################### 
# 
# 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_ljj20160220005_
_database_code_depnum_ccdc_archive 'CCDC 1540436'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             17-01-29
_chemical_formula_sum            'H4 B10 O20 Pb3'
_chemical_formula_weight         1053.700
_refine_ls_R_factor_all          0.026
_cell_length_a                   10.0809(5)
_cell_length_b                   10.0809(5)
_cell_length_c                   8.5332(10)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_volume                     751.0(1)
_cell_formula_units_Z            2
_symmetry_int_tables_number      159
_symmetry_space_group_name_H-M   'P 3 1 c'
_symmetry_space_group_name_Hall  P_3_-2c

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Pb ? 1.200
B ? 1.200
O ? 1.200
H ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Pb1 Pb 0.8652(0) 0.2729(0) 0.7854(1) 1.000 6 c ? d Uani 0.01598(11)
B1 B 0.5772(10) -0.0287(10) 0.6004(10) 1.000 6 c ? d Uiso 0.0075(17)
B2 B 0.4966(10) -0.2964(10) 0.6354(10) 1.000 6 c ? d Uani 0.0073(17)
B3 B 0.5696(10) -0.1297(10) 0.8676(11) 1.000 6 c ? d Uiso 0.0087(17)
B4 B 1.0000 1.0000 0.606(3) 1.000 2 a ? d Uani 0.026(4)
O1 O 0.5317(6) -0.2712(6) 0.8044(7) 1.000 6 c ? d Uani 0.0064(11)
O2 O 0.5964(6) -0.1570(6) 0.5484(6) 1.000 6 c ? d Uani 0.0070(11)
O3 O 0.3333 -0.3333 0.6113(10) 1.000 2 b ? d Uani 0.0063(18)
O4 O 0.6103(6) -0.0050(6) 0.7708(7) 1.000 6 c ? d Uani 0.0115(12)
O5 O 0.6859(6) 0.1139(6) 0.5257(7) 1.000 6 c ? d Uani 0.0090(12)
O6 O 0.5177(6) -0.4182(6) 0.5745(7) 1.000 6 c ? d Uani 0.0084(11)
O7 O 0.6667 0.3333 0.7424(12) 1.000 2 b ? d Uani 0.015(2)
O8 O 0.8641(8) 0.8666(8) 0.6078(10) 1.000 6 c ? d Uani 0.037(2)
H1 H 0.6667 0.3333 0.634(3) 1.000 2 b ? d Uiso 0.04400
H2 H 0.782(9) 0.881(14) 0.597(13) 1.000 6 c ? d Uiso 0.04400



####################################################################### 
# 
# 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_ljj20160205002_0m
_database_code_depnum_ccdc_archive 'CCDC 1540435'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H4 B10 Ba3 O20'
_chemical_formula_weight         844.15

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'
H H 0.0000 0.0000 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P31c '

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

_cell_length_a                   10.2529(18)
_cell_length_b                   10.2529(18)
_cell_length_c                   8.623(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     785.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1024
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      24.34

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.059
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    7.559
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8782
_exptl_absorpt_correction_T_max  1.0000
_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4561
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         27.41
_reflns_number_total             1139
_reflns_number_gt                1076
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+17.5833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_number_reflns         1139
_refine_ls_number_parameters     105
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.3994(3) 0.12484(17) 0.53005(18) 0.0154(4) Uani 0.889(7) 1 d P . .
Ba2 Ba 0.336(2) 0.0922(15) 0.5386(12) 0.0154(4) Uani 0.111(7) 1 d P . .
B1 B 0.3058(14) 0.4335(15) 0.6193(16) 0.012(3) Uani 1 1 d . . .
B2 B 0.3965(15) 0.4303(13) 0.3529(15) 0.009(2) Uani 1 1 d . . .
B3 B 0.5019(15) 0.2092(15) 0.8924(16) 0.012(3) Uani 1 1 d . . .
B4 B 0.0000 0.0000 0.343(6) 0.059(12) Uani 1 3 d S . .
O1 O 0.3932(8) 0.3992(8) 0.5216(8) 0.0058(15) Uani 1 1 d U . .
O2 O 0.2713(9) -0.1941(9) 0.5577(9) 0.0101(17) Uani 1 1 d U . .
O3 O 0.4066(9) 0.2503(9) 0.8042(9) 0.0099(17) Uani 1 1 d . . .
O4 O 0.4162(8) -0.0698(8) 0.3278(8) 0.0081(16) Uani 1 1 d . . .
O5 O 0.4298(8) 0.3213(8) 0.2766(8) 0.0072(15) Uani 1 1 d . . .
O6 O 0.6667 0.3333 0.8723(15) 0.006(3) Uani 1 3 d S . .
O7 O 0.1240(11) -0.0136(11) 0.3464(17) 0.051(4) Uani 1 1 d . . .
O8 O 0.6667 0.3333 0.519(2) 0.029(4) Uani 1 3 d S . .
H1 H 0.6667 0.3333 0.4065 0.034 Uiso 1 3 d SR . .
H2 H 0.0559 -0.1159 0.3589 0.034 Uiso 1 1 d R . .


_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 Ba2 0.569(16) . ?
Ba1 O8 2.496(3) . ?
Ba1 O3 2.675(8) . ?
Ba1 O4 2.719(8) . ?
Ba1 O1 2.847(7) . ?
Ba1 O2 2.860(8) . ?
Ba1 O4 2.864(7) 5 ?
Ba1 O5 2.882(7) . ?
Ba1 O7 2.913(12) . ?
Ba1 O1 2.973(7) 2_655 ?
Ba1 B3 3.254(14) 5_554 ?
Ba1 B2 3.296(13) 2_655 ?
Ba2 O7 2.507(18) . ?
Ba2 O2 2.672(14) . ?
Ba2 O3 2.687(13) . ?
Ba2 O4 2.847(14) . ?
Ba2 O1 2.902(14) . ?
Ba2 O4 3.000(13) 5 ?
Ba2 O8 3.043(18) . ?
Ba2 O5 3.047(14) . ?
Ba2 B3 3.157(18) 5_554 ?
Ba2 O7 3.192(19) 5 ?
Ba2 Ba2 4.612(10) 5_554 ?
B1 O5 1.368(15) 4 ?
B1 O1 1.397(14) . ?
B1 O2 1.441(15) 2 ?
B2 O4 1.442(14) 3_665 ?
B2 O3 1.456(15) 4_554 ?
B2 O5 1.476(14) . ?
B2 O1 1.486(15) . ?
B2 Ba1 3.296(13) 3_665 ?
B3 O3 1.457(15) . ?
B3 O2 1.462(16) 5 ?
B3 O4 1.465(15) 5 ?
B3 O6 1.534(13) . ?
B3 Ba2 3.157(18) 5 ?
B3 Ba1 3.254(14) 5 ?
B4 O7 1.347(10) 3 ?
B4 O7 1.347(10) 2 ?
B4 O7 1.347(9) . ?
O1 Ba1 2.973(7) 3_665 ?
O2 B1 1.441(15) 3 ?
O2 B3 1.462(16) 5_554 ?
O3 B2 1.456(15) 4 ?
O4 B2 1.442(14) 2_655 ?
O4 B3 1.465(15) 5_554 ?
O4 Ba1 2.864(7) 5_554 ?
O4 Ba2 3.000(13) 5_554 ?
O5 B1 1.368(15) 4_554 ?
O6 B3 1.534(13) 2_655 ?
O6 B3 1.534(13) 3_665 ?
O7 Ba2 3.192(19) 5_554 ?
O8 Ba1 2.496(3) 3_665 ?
O8 Ba1 2.496(3) 2_655 ?
O8 Ba2 3.043(18) 2_655 ?
O8 Ba2 3.043(18) 3_665 ?

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
Ba2 Ba1 O8 162.2(12) . . ?
Ba2 Ba1 O3 85.2(11) . . ?
O8 Ba1 O3 82.5(4) . . ?
Ba2 Ba1 O4 97.2(12) . . ?
O8 Ba1 O4 99.1(3) . . ?
O3 Ba1 O4 157.4(2) . . ?
Ba2 Ba1 O1 89.9(12) . . ?
O8 Ba1 O1 73.14(14) . . ?
O3 Ba1 O1 63.7(2) . . ?
O4 Ba1 O1 138.6(2) . . ?
Ba2 Ba1 O2 65.3(12) . . ?
O8 Ba1 O2 131.48(18) . . ?
O3 Ba1 O2 111.3(2) . . ?
O4 Ba1 O2 51.4(2) . . ?
O1 Ba1 O2 155.2(2) . . ?
Ba2 Ba1 O4 98.3(11) . 5 ?
O8 Ba1 O4 83.6(4) . 5 ?
O3 Ba1 O4 50.6(2) . 5 ?
O4 Ba1 O4 106.91(19) . 5 ?
O1 Ba1 O4 112.3(2) . 5 ?
O2 Ba1 O4 73.2(2) . 5 ?
Ba2 Ba1 O5 101.6(11) . . ?
O8 Ba1 O5 71.5(4) . . ?
O3 Ba1 O5 111.5(2) . . ?
O4 Ba1 O5 90.1(2) . . ?
O1 Ba1 O5 48.5(2) . . ?
O2 Ba1 O5 133.6(2) . . ?
O4 Ba1 O5 151.9(2) 5 . ?
Ba2 Ba1 O7 40.3(10) . . ?
O8 Ba1 O7 141.0(5) . . ?
O3 Ba1 O7 120.1(3) . . ?
O4 Ba1 O7 72.3(3) . . ?
O1 Ba1 O7 88.4(2) . . ?
O2 Ba1 O7 73.1(3) . . ?
O4 Ba1 O7 135.4(3) 5 . ?
O5 Ba1 O7 70.6(3) . . ?
Ba2 Ba1 O1 126.0(12) . 2_655 ?
O8 Ba1 O1 70.90(16) . 2_655 ?
O3 Ba1 O1 112.4(2) . 2_655 ?
O4 Ba1 O1 48.7(2) . 2_655 ?
O1 Ba1 O1 144.0(2) . 2_655 ?
O2 Ba1 O1 60.8(2) . 2_655 ?
O4 Ba1 O1 65.1(2) 5 2_655 ?
O5 Ba1 O1 116.1(2) . 2_655 ?
O7 Ba1 O1 119.3(2) . 2_655 ?
Ba2 Ba1 B3 75.3(12) . 5_554 ?
O8 Ba1 B3 122.3(3) . 5_554 ?
O3 Ba1 B3 137.9(3) . 5_554 ?
O4 Ba1 B3 26.5(3) . 5_554 ?
O1 Ba1 B3 150.3(3) . 5_554 ?
O2 Ba1 B3 26.7(3) . 5_554 ?
O4 Ba1 B3 95.4(3) 5 5_554 ?
O5 Ba1 B3 108.7(3) . 5_554 ?
O7 Ba1 B3 63.6(3) . 5_554 ?
O1 Ba1 B3 57.3(3) 2_655 5_554 ?
Ba2 Ba1 B2 120.2(12) . 2_655 ?
O8 Ba1 B2 77.2(3) . 2_655 ?
O3 Ba1 B2 138.8(3) . 2_655 ?
O4 Ba1 B2 25.5(3) . 2_655 ?
O1 Ba1 B2 139.0(3) . 2_655 ?
O2 Ba1 B2 61.9(3) . 2_655 ?
O4 Ba1 B2 91.5(3) 5 2_655 ?
O5 Ba1 B2 95.4(3) . 2_655 ?
O7 Ba1 B2 97.5(3) . 2_655 ?
O1 Ba1 B2 26.8(3) 2_655 2_655 ?
B3 Ba1 B2 45.1(3) 5_554 2_655 ?
Ba1 Ba2 O7 131.2(13) . . ?
Ba1 Ba2 O2 103.6(13) . . ?
O7 Ba2 O2 83.1(5) . . ?
Ba1 Ba2 O3 82.6(11) . . ?
O7 Ba2 O3 137.6(7) . . ?
O2 Ba2 O3 117.0(4) . . ?
Ba1 Ba2 O4 71.3(12) . . ?
O7 Ba2 O4 76.5(4) . . ?
O2 Ba2 O4 51.9(3) . . ?
O3 Ba2 O4 145.7(6) . . ?
Ba1 Ba2 O1 78.8(12) . . ?
O7 Ba2 O1 95.6(4) . . ?
O2 Ba2 O1 177.6(7) . . ?
O3 Ba2 O1 62.7(3) . . ?
O4 Ba2 O1 129.8(5) . . ?
Ba1 Ba2 O4 70.8(10) . 5 ?
O7 Ba2 O4 152.0(7) . 5 ?
O2 Ba2 O4 73.7(3) . 5 ?
O3 Ba2 O4 49.0(3) . 5 ?
O4 Ba2 O4 100.2(5) . 5 ?
O1 Ba2 O4 107.0(4) . 5 ?
Ba1 Ba2 O8 14.5(10) . . ?
O7 Ba2 O8 133.4(6) . . ?
O2 Ba2 O8 117.3(5) . . ?
O3 Ba2 O8 72.8(5) . . ?
O4 Ba2 O8 84.7(5) . . ?
O1 Ba2 O8 65.0(3) . . ?
O4 Ba2 O8 72.7(5) 5 . ?
Ba1 Ba2 O5 67.9(11) . . ?
O7 Ba2 O5 73.5(4) . . ?
O2 Ba2 O5 134.6(4) . . ?
O3 Ba2 O5 106.3(5) . . ?
O4 Ba2 O5 84.5(4) . . ?
O1 Ba2 O5 46.5(3) . . ?
O4 Ba2 O5 134.3(6) 5 . ?
O8 Ba2 O5 62.4(4) . . ?
Ba1 Ba2 B3 94.7(13) . 5_554 ?
O7 Ba2 B3 69.2(4) . 5_554 ?
O2 Ba2 B3 27.5(3) . 5_554 ?
O3 Ba2 B3 142.5(5) . 5_554 ?
O4 Ba2 B3 27.6(3) . 5_554 ?
O1 Ba2 B3 153.5(5) . 5_554 ?
O4 Ba2 B3 94.7(4) 5 5_554 ?
O8 Ba2 B3 109.0(5) . 5_554 ?
O5 Ba2 B3 107.1(4) . 5_554 ?
Ba1 Ba2 O7 130.8(12) . 5 ?
O7 Ba2 O7 97.8(6) . 5 ?
O2 Ba2 O7 84.0(4) . 5 ?
O3 Ba2 O7 52.4(3) . 5 ?
O4 Ba2 O7 135.8(5) . 5 ?
O1 Ba2 O7 94.2(4) . 5 ?
O4 Ba2 O7 64.9(3) 5 5 ?
O8 Ba2 O7 124.2(5) . 5 ?
O5 Ba2 O7 136.7(5) . 5 ?
B3 Ba2 O7 109.0(5) 5_554 5 ?
Ba1 Ba2 Ba2 93.4(10) . 5_554 ?
O7 Ba2 Ba2 41.3(4) . 5_554 ?
O2 Ba2 Ba2 73.7(4) . 5_554 ?
O3 Ba2 Ba2 169.2(6) . 5_554 ?
O4 Ba2 Ba2 39.1(3) . 5_554 ?
O1 Ba2 Ba2 106.6(4) . 5_554 ?
O4 Ba2 Ba2 138.9(4) 5 5_554 ?
O8 Ba2 Ba2 101.3(4) . 5_554 ?
O5 Ba2 Ba2 62.9(2) . 5_554 ?
B3 Ba2 Ba2 47.6(4) 5_554 5_554 ?
O7 Ba2 Ba2 134.4(5) 5 5_554 ?
O5 B1 O1 119.5(10) 4 . ?
O5 B1 O2 119.2(10) 4 2 ?
O1 B1 O2 121.2(11) . 2 ?
O4 B2 O3 111.6(9) 3_665 4_554 ?
O4 B2 O5 112.1(9) 3_665 . ?
O3 B2 O5 110.7(9) 4_554 . ?
O4 B2 O1 107.3(9) 3_665 . ?
O3 B2 O1 109.6(9) 4_554 . ?
O5 B2 O1 105.3(9) . . ?
O4 B2 Ba1 54.3(5) 3_665 3_665 ?
O3 B2 Ba1 156.6(7) 4_554 3_665 ?
O5 B2 Ba1 92.6(7) . 3_665 ?
O1 B2 Ba1 64.4(5) . 3_665 ?
O3 B3 O2 111.5(9) . 5 ?
O3 B3 O4 108.6(10) . 5 ?
O2 B3 O4 111.7(10) 5 5 ?
O3 B3 O6 108.7(10) . . ?
O2 B3 O6 108.4(10) 5 . ?
O4 B3 O6 107.8(9) 5 . ?
O3 B3 Ba2 97.8(7) . 5 ?
O2 B3 Ba2 57.5(6) 5 5 ?
O4 B3 Ba2 64.3(6) 5 5 ?
O6 B3 Ba2 153.4(9) . 5 ?
O3 B3 Ba1 105.3(7) . 5 ?
O2 B3 Ba1 61.5(6) 5 5 ?
O4 B3 Ba1 55.9(5) 5 5 ?
O6 B3 Ba1 145.8(8) . 5 ?
Ba2 B3 Ba1 10.0(3) 5 5 ?
O7 B4 O7 119.9(2) 3 2 ?
O7 B4 O7 119.9(2) 3 . ?
O7 B4 O7 119.9(2) 2 . ?
B1 O1 B2 119.0(9) . . ?
B1 O1 Ba1 124.6(7) . . ?
B2 O1 Ba1 103.2(6) . . ?
B1 O1 Ba2 115.8(7) . . ?
B2 O1 Ba2 104.6(6) . . ?
Ba1 O1 Ba2 11.3(3) . . ?
B1 O1 Ba1 117.8(7) . 3_665 ?
B2 O1 Ba1 88.8(6) . 3_665 ?
Ba1 O1 Ba1 95.8(2) . 3_665 ?
Ba2 O1 Ba1 107.0(4) . 3_665 ?
B1 O2 B3 115.0(9) 3 5_554 ?
B1 O2 Ba2 119.3(7) 3 . ?
B3 O2 Ba2 95.1(7) 5_554 . ?
B1 O2 Ba1 130.0(7) 3 . ?
B3 O2 Ba1 91.8(6) 5_554 . ?
Ba2 O2 Ba1 11.2(3) . . ?
B2 O3 B3 110.9(9) 4 . ?
B2 O3 Ba1 134.5(6) 4 . ?
B3 O3 Ba1 100.6(7) . . ?
B2 O3 Ba2 136.3(7) 4 . ?
B3 O3 Ba2 106.8(7) . . ?
Ba1 O3 Ba2 12.2(3) . . ?
B2 O4 B3 119.5(9) 2_655 5_554 ?
B2 O4 Ba1 100.2(6) 2_655 . ?
B3 O4 Ba1 97.6(6) 5_554 . ?
B2 O4 Ba2 110.6(7) 2_655 . ?
B3 O4 Ba2 88.0(7) 5_554 . ?
Ba1 O4 Ba2 11.4(3) . . ?
B2 O4 Ba1 124.5(6) 2_655 5_554 ?
B3 O4 Ba1 92.5(7) 5_554 5_554 ?
Ba1 O4 Ba1 120.5(3) . 5_554 ?
Ba2 O4 Ba1 114.9(4) . 5_554 ?
B2 O4 Ba2 132.1(7) 2_655 5_554 ?
B3 O4 Ba2 93.0(7) 5_554 5_554 ?
Ba1 O4 Ba2 109.8(4) . 5_554 ?
Ba2 O4 Ba2 104.1(6) . 5_554 ?
Ba1 O4 Ba2 10.8(3) 5_554 5_554 ?
B1 O5 B2 124.1(9) 4_554 . ?
B1 O5 Ba1 132.1(7) 4_554 . ?
B2 O5 Ba1 101.9(6) . . ?
B1 O5 Ba2 131.4(7) 4_554 . ?
B2 O5 Ba2 98.6(6) . . ?
Ba1 O5 Ba2 10.5(3) . . ?
B3 O6 B3 118.7(3) 2_655 3_665 ?
B3 O6 B3 118.7(3) 2_655 . ?
B3 O6 B3 118.7(3) 3_665 . ?
B4 O7 Ba2 129(2) . . ?
B4 O7 Ba1 134.3(18) . . ?
Ba2 O7 Ba1 8.5(3) . . ?
B4 O7 Ba2 121(2) . 5_554 ?
Ba2 O7 Ba2 107.5(6) . 5_554 ?
Ba1 O7 Ba2 100.0(4) . 5_554 ?
Ba1 O8 Ba1 119.84(6) 3_665 2_655 ?
Ba1 O8 Ba1 119.84(6) 3_665 . ?
Ba1 O8 Ba1 119.84(6) 2_655 . ?
Ba1 O8 Ba2 122.9(2) 3_665 2_655 ?
Ba1 O8 Ba2 3.3(2) 2_655 2_655 ?
Ba1 O8 Ba2 116.7(2) . 2_655 ?
Ba1 O8 Ba2 116.7(2) 3_665 . ?
Ba1 O8 Ba2 122.9(2) 2_655 . ?
Ba1 O8 Ba2 3.3(2) . . ?
Ba2 O8 Ba2 119.68(8) 2_655 . ?
Ba1 O8 Ba2 3.3(2) 3_665 3_665 ?
Ba1 O8 Ba2 116.7(2) 2_655 3_665 ?
Ba1 O8 Ba2 122.9(2) . 3_665 ?
Ba2 O8 Ba2 119.68(8) 2_655 3_665 ?
Ba2 O8 Ba2 119.68(8) . 3_665 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.574
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.231
