# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1476577'
_audit_update_record             
;
2016-04-27 deposited with the CCDC.
2016-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B10 Ba3 H5  Li O21'
_chemical_formula_weight         868.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           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, -x+y, z+1/2'
'x-y, -y, z+1/2'

_cell_length_a                   10.1984(3)
_cell_length_b                   10.1984(3)
_cell_length_c                   8.7126(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     784.77(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5615
_cell_measurement_theta_min      3.2846
_cell_measurement_theta_max      27.4606

_exptl_crystal_description       needle-like
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_absorpt_coefficient_mu    7.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5062
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       'w scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6617
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         27.46
_reflns_number_total             1206
_reflns_number_gt                1194
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.0000P)²+3.9707P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_number_reflns         1206
_refine_ls_number_parameters     122
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_ref         0.0456
_refine_ls_wR_factor_gt          0.0455
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.125
_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
O1 O 0.3333 0.6667 0.1769(7) 0.0075(12) Uani 1 3 d S . .
O2 O 0.4046(4) 0.4749(4) 0.2100(4) 0.0071(7) Uani 1 1 d . . .
O3 O 0.2612(4) 0.4701(4) -0.0165(4) 0.0082(8) Uani 1 1 d . . .
O4 O 0.1501(4) 0.4102(4) 0.2357(4) 0.0075(7) Uani 1 1 d . . .
O6 O 0.5996(5) 0.5999(5) 0.0207(4) 0.0120(9) Uani 1 1 d . . .
O7 O 0.6659(4) 0.5524(4) 0.2691(4) 0.0064(8) Uani 1 1 d . . .
B1 B 0.2880(7) 0.5017(6) 0.1534(7) 0.0078(11) Uani 1 1 d . . .
B2 B 0.5633(7) 0.5924(7) 0.1891(7) 0.0073(11) Uani 1 1 d . . .
B4 B 0.1231(6) 0.4384(6) -0.0752(7) 0.0066(11) Uani 1 1 d U . .
O8 O 0.1308(10) 0.1383(10) 0.2582(13) 0.0201(18) Uani 0.50 1 d P . .
B3 B 0.0000 0.0000 0.2686(14) 0.020(3) Uani 1 3 d S . .
O8A O 0.1161(13) 0.1286(13) 0.1678(13) 0.038(3) Uani 0.50 1 d PU . .
H8 H 0.0931 0.2052 0.1609 0.057 Uiso 0.50 1 d PR . .
H8A H 0.0931 0.2052 0.1609 0.057 Uiso 0.50 1 d PR . .
O9 O 0.0934(14) 0.0650(16) 0.4147(14) 0.023(3) Uani 0.33 1 d P . .
H9 H 0.0379 0.0499 0.0262 0.034 Uiso 0.33 1 d PR . .
O5 O 0.6667 0.3333 0.0568(7) 0.0057(12) Uani 1 3 d S . .
H5 H 0.6172 0.3449 0.0317 0.009 Uiso 0.33 1 d PR . .
Ba1 Ba 0.37581(4) 0.25887(4) 0.00297(6) 0.01259(8) Uani 1 1 d . . .
Li1 Li 0.6667 0.3333 0.264(3) 0.030(5) Uani 1 3 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
O1 B1 1.519(6) 3_565 ?
O1 B1 1.519(6) 2_665 ?
O1 B1 1.519(6) . ?
O2 B1 1.434(7) . ?
O2 B2 1.466(7) . ?
O3 B4 1.376(7) . ?
O3 B1 1.511(7) . ?
O4 B1 1.432(7) . ?
O4 B2 1.448(7) 3_565 ?
O6 B4 1.389(7) 2_665 ?
O6 B2 1.506(7) . ?
O7 B4 1.367(7) 6_665 ?
O7 B2 1.474(7) . ?
B2 O4 1.448(7) 2_665 ?
B4 O7 1.367(7) 6_564 ?
B4 O6 1.389(7) 3_565 ?
O8 O8A 0.799(13) . ?
O8 B3 1.377(8) . ?
O8 O9 1.509(16) . ?
O8 H8 1.2637 . ?
O8 H8A 1.2640 . ?
B3 O8 1.377(8) 2 ?
B3 O8 1.377(8) 3 ?
B3 O9 1.528(15) . ?
B3 O9 1.528(15) 2 ?
B3 O9 1.528(15) 3 ?
B3 O8A 1.530(13) 2 ?
B3 O8A 1.530(13) 3 ?
B3 O8A 1.530(14) . ?
O8A H8 0.9230 . ?
O8A H8A 0.9234 . ?
O9 O9 1.46(2) 3 ?
O9 O9 1.46(2) 2 ?
O5 Li1 1.81(2) . ?
O5 H5 0.6131 . ?

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
B1 O1 B1 118.21(15) 3_565 2_665 ?
B1 O1 B1 118.21(15) 3_565 . ?
B1 O1 B1 118.21(15) 2_665 . ?
B1 O2 B2 118.9(4) . . ?
B4 O3 B1 118.0(4) . . ?
B1 O4 B2 112.9(4) . 3_565 ?
B4 O6 B2 118.7(4) 2_665 . ?
B4 O7 B2 123.0(4) 6_665 . ?
O4 B1 O2 109.9(4) . . ?
O4 B1 O3 109.8(4) . . ?
O2 B1 O3 112.0(4) . . ?
O4 B1 O1 108.1(4) . . ?
O2 B1 O1 110.0(4) . . ?
O3 B1 O1 106.9(4) . . ?
O4 B2 O2 111.7(4) 2_665 . ?
O4 B2 O7 111.4(4) 2_665 . ?
O2 B2 O7 111.2(4) . . ?
O4 B2 O6 107.9(4) 2_665 . ?
O2 B2 O6 107.8(4) . . ?
O7 B2 O6 106.5(4) . . ?
O7 B4 O3 116.9(5) 6_564 . ?
O7 B4 O6 122.0(5) 6_564 3_565 ?
O3 B4 O6 121.1(5) . 3_565 ?
O8A O8 B3 85.0(12) . . ?
O8A O8 O9 147.6(14) . . ?
B3 O8 O9 63.8(8) . . ?
O8A O8 H8 46.8 . . ?
B3 O8 H8 101.3 . . ?
O9 O8 H8 143.5 . . ?
O8A O8 H8A 46.8 . . ?
B3 O8 H8A 101.3 . . ?
O9 O8 H8A 143.5 . . ?
H8 O8 H8A 0.0 . . ?
O8 B3 O8 119.57(15) . 2 ?
O8 B3 O8 119.57(15) . 3 ?
O8 B3 O8 119.57(15) 2 3 ?
O8 B3 O9 62.3(7) . . ?
O8 B3 O9 118.5(9) 2 . ?
O8 B3 O9 98.7(9) 3 . ?
O8 B3 O9 98.7(9) . 2 ?
O8 B3 O9 62.3(7) 2 2 ?
O8 B3 O9 118.5(9) 3 2 ?
O9 B3 O9 57.3(9) . 2 ?
O8 B3 O9 118.5(9) . 3 ?
O8 B3 O9 98.7(9) 2 3 ?
O8 B3 O9 62.3(7) 3 3 ?
O9 B3 O9 57.3(9) . 3 ?
O9 B3 O9 57.3(9) 2 3 ?
O8 B3 O8A 113.5(8) . 2 ?
O8 B3 O8A 31.3(5) 2 2 ?
O8 B3 O8A 110.0(8) 3 2 ?
O9 B3 O8A 146.8(8) . 2 ?
O9 B3 O8A 93.4(7) 2 2 ?
O9 B3 O8A 122.6(7) 3 2 ?
O8 B3 O8A 110.0(8) . 3 ?
O8 B3 O8A 113.5(8) 2 3 ?
O8 B3 O8A 31.3(5) 3 3 ?
O9 B3 O8A 122.6(7) . 3 ?
O9 B3 O8A 146.8(8) 2 3 ?
O9 B3 O8A 93.4(7) 3 3 ?
O8A B3 O8A 90.3(8) 2 3 ?
O8 B3 O8A 31.3(5) . . ?
O8 B3 O8A 110.0(8) 2 . ?
O8 B3 O8A 113.5(8) 3 . ?
O9 B3 O8A 93.4(7) . . ?
O9 B3 O8A 122.6(7) 2 . ?
O9 B3 O8A 146.8(8) 3 . ?
O8A B3 O8A 90.3(8) 2 . ?
O8A B3 O8A 90.3(8) 3 . ?
O8 O8A B3 63.7(11) . . ?
O8 O8A H8 94.2 . . ?
B3 O8A H8 110.4 . . ?
O8 O8A H8A 94.2 . . ?
B3 O8A H8A 110.4 . . ?
H8 O8A H8A 0.0 . . ?
O8 O8A H9 155.8 . . ?
B3 O8A H9 92.1 . . ?
H8 O8A H9 96.3 . . ?
H8A O8A H9 96.3 . . ?
O9 O9 O9 60.000(2) 3 2 ?
O9 O9 O8 114.3(5) 3 . ?
O9 O9 O8 95.8(9) 2 . ?
O9 O9 B3 61.4(4) 3 . ?
O9 O9 B3 61.4(4) 2 . ?
O8 O9 B3 53.9(6) . . ?
Li1 O5 H5 110.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B2 O4 B1 O2 177.4(4) 3_565 . . . ?
B2 O4 B1 O3 -59.0(6) 3_565 . . . ?
B2 O4 B1 O1 57.3(6) 3_565 . . . ?
B2 O2 B1 O4 -156.2(4) . . . . ?
B2 O2 B1 O3 81.5(5) . . . . ?
B2 O2 B1 O1 -37.3(6) . . . . ?
B4 O3 B1 O4 34.9(6) . . . . ?
B4 O3 B1 O2 157.4(4) . . . . ?
B4 O3 B1 O1 -82.0(5) . . . . ?
B1 O1 B1 O4 -48.3(8) 3_565 . . . ?
B1 O1 B1 O4 157.9(4) 2_665 . . . ?
B1 O1 B1 O2 -168.4(4) 3_565 . . . ?
B1 O1 B1 O2 37.9(8) 2_665 . . . ?
B1 O1 B1 O3 69.8(6) 3_565 . . . ?
B1 O1 B1 O3 -84.0(6) 2_665 . . . ?
B1 O2 B2 O4 48.4(6) . . . 2_665 ?
B1 O2 B2 O7 173.7(4) . . . . ?
B1 O2 B2 O6 -69.9(5) . . . . ?
B4 O7 B2 O4 50.5(6) 6_665 . . 2_665 ?
B4 O7 B2 O2 -74.9(6) 6_665 . . . ?
B4 O7 B2 O6 168.0(4) 6_665 . . . ?
B4 O6 B2 O4 -37.7(6) 2_665 . . 2_665 ?
B4 O6 B2 O2 83.0(5) 2_665 . . . ?
B4 O6 B2 O7 -157.5(4) 2_665 . . . ?
B1 O3 B4 O7 164.0(4) . . . 6_564 ?
B1 O3 B4 O6 -15.3(7) . . . 3_565 ?
O8A O8 B3 O8 -79.8(17) . . . 2 ?
O9 O8 B3 O8 108.8(13) . . . 2 ?
O8A O8 B3 O8 87.2(16) . . . 3 ?
O9 O8 B3 O8 -84.2(13) . . . 3 ?
O8A O8 B3 O9 171.4(15) . . . . ?
O8A O8 B3 O9 -142.9(13) . . . 2 ?
O9 O8 B3 O9 45.8(10) . . . 2 ?
O8A O8 B3 O9 159.8(13) . . . 3 ?
O9 O8 B3 O9 -11.6(12) . . . 3 ?
O8A O8 B3 O8A -45.3(16) . . . 2 ?
O9 O8 B3 O8A 143.3(10) . . . 2 ?
O8A O8 B3 O8A 54.2(16) . . . 3 ?
O9 O8 B3 O8A -117.2(9) . . . 3 ?
O9 O8 B3 O8A -171.4(15) . . . . ?
O9 O8 O8A B3 15(2) . . . . ?
O8 B3 O8A O8 114.4(12) 2 . . . ?
O8 B3 O8A O8 -108.6(11) 3 . . . ?
O9 B3 O8A O8 -7.6(13) . . . . ?
O9 B3 O8A O8 45.1(15) 2 . . . ?
O9 B3 O8A O8 -34(2) 3 . . . ?
O8A B3 O8A O8 139.3(15) 2 . . . ?
O8A B3 O8A O8 -130.3(15) 3 . . . ?
O8A O8 O9 O9 -5(4) . . . 3 ?
B3 O8 O9 O9 11.7(12) . . . 3 ?
O8A O8 O9 O9 -64(3) . . . 2 ?
B3 O8 O9 O9 -48.0(8) . . . 2 ?
O8A O8 O9 B3 -16(3) . . . . ?
O8 B3 O9 O9 -167.9(12) . . . 3 ?
O8 B3 O9 O9 81.7(13) 2 . . 3 ?
O8 B3 O9 O9 -49.0(10) 3 . . 3 ?
O9 B3 O9 O9 69.5(3) 2 . . 3 ?
O8A B3 O9 O9 100.8(19) 2 . . 3 ?
O8A B3 O9 O9 -70.8(10) 3 . . 3 ?
O8A B3 O9 O9 -163.4(10) . . . 3 ?
O8 B3 O9 O9 122.7(12) . . . 2 ?
O8 B3 O9 O9 12.2(12) 2 . . 2 ?
O8 B3 O9 O9 -118.4(10) 3 . . 2 ?
O9 B3 O9 O9 -69.5(3) 3 . . 2 ?
O8A B3 O9 O9 31.4(17) 2 . . 2 ?
O8A B3 O9 O9 -140.3(11) 3 . . 2 ?
O8A B3 O9 O9 127.1(9) . . . 2 ?
O8 B3 O9 O8 -110.4(4) 2 . . . ?
O8 B3 O9 O8 118.9(6) 3 . . . ?
O9 B3 O9 O8 -122.7(12) 2 . . . ?
O9 B3 O9 O8 167.9(12) 3 . . . ?
O8A B3 O9 O8 -91.3(14) 2 . . . ?
O8A B3 O9 O8 97.0(10) 3 . . . ?
O8A B3 O9 O8 4.5(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.146
