# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 1868310'
_audit_update_record             
;
2018-09-18 deposited with the CCDC.
2018-12-25 downloaded from the CCDC.
;
_audit_creation_date             2018-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.17(B48 Ba6 F12 O72)'
_chemical_formula_sum            'B8 Ba F2 O12'
_chemical_formula_weight         453.81
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_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'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-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'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   6.6824(4)
_cell_length_b                   6.6824(4)
_cell_length_c                   35.964(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1390.8(2)
_cell_formula_units_Z            6.00012
_cell_measurement_reflns_used    1377
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.459
_cell_measurement_theta_min      3.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.399
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0540 before and 0.0333 after correction. The Ratio of minimum to maximum transmission is 0.8841. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.251
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            2546
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         3.399
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                326
_reflns_number_total             365
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0150
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+7.1672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0457
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.666667 0.333333 0.083333 0.00977(14) Uani 1 6 d S T P . .
B1 B 0.666667 0.333333 -0.03384(14) 0.0070(9) Uani 1 3 d S T P . .
B2 B 0.0722(5) 0.2357(5) 0.04340(8) 0.0089(6) Uani 1 1 d . . . . .
O1 O 0.2322(3) 0.1615(3) 0.04233(5) 0.0103(4) Uani 1 1 d . . . . .
O2 O 0.3283(3) -0.1283(3) 0.04705(5) 0.0096(4) Uani 1 1 d . . . . .
F1 F 0.666667 0.333333 0.00514(8) 0.0156(6) Uani 1 3 d S T P . .


_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 2.9307(19) 2_655 ?
Ba1 O1 2.9308(19) 3_665 ?
Ba1 O1 2.9307(19) 17_554 ?
Ba1 O1 2.9307(19) 16_544 ?
Ba1 O1 2.9307(19) . ?
Ba1 O1 2.9307(19) 18_654 ?
Ba1 O2 3.0587(18) 2_655 ?
Ba1 O2 3.0587(18) 18_654 ?
Ba1 O2 3.0587(18) 3_665 ?
Ba1 O2 3.0587(18) . ?
Ba1 F1 2.812(3) 16_544 ?
Ba1 F1 2.812(3) . ?
B1 O2 1.467(2) 19_655 ?
B1 O2 1.467(2) 21 ?
B1 O2 1.467(2) 20_665 ?
B1 F1 1.402(6) . ?
B2 O1 1.386(3) . ?
B2 O1 1.391(3) 2 ?
B2 O2 1.335(4) 2 ?

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 O1 96.90(5) 2_655 . ?
O1 Ba1 O1 168.12(7) . 18_654 ?
O1 Ba1 O1 74.73(7) 2_655 16_544 ?
O1 Ba1 O1 96.90(5) 18_654 16_544 ?
O1 Ba1 O1 74.73(7) 3_665 18_654 ?
O1 Ba1 O1 96.91(5) 18_654 17_554 ?
O1 Ba1 O1 96.90(5) 2_655 3_665 ?
O1 Ba1 O1 168.12(7) 3_665 16_544 ?
O1 Ba1 O1 168.12(7) 2_655 17_554 ?
O1 Ba1 O1 74.73(7) . 17_554 ?
O1 Ba1 O1 96.90(5) . 3_665 ?
O1 Ba1 O1 92.54(7) 3_665 17_554 ?
O1 Ba1 O1 92.54(7) . 16_544 ?
O1 Ba1 O1 92.54(7) 2_655 18_654 ?
O1 Ba1 O1 96.91(5) 16_544 17_554 ?
O1 Ba1 O2 146.11(5) 16_544 3_665 ?
O1 Ba1 O2 108.92(5) 17_554 . ?
O1 Ba1 O2 59.66(5) 16_544 18_654 ?
O1 Ba1 O2 146.11(5) 18_654 . ?
O1 Ba1 O2 108.92(5) 3_665 18_654 ?
O1 Ba1 O2 59.66(5) . 3_665 ?
O1 Ba1 O2 146.11(5) . 18_654 ?
O1 Ba1 O2 59.32(5) 2_655 18_654 ?
O1 Ba1 O2 45.75(5) 3_665 3_665 ?
O1 Ba1 O2 59.66(5) 2_655 . ?
O1 Ba1 O2 123.98(5) 3_665 . ?
O1 Ba1 O2 59.32(5) 18_654 2_655 ?
O1 Ba1 O2 59.32(5) 16_544 . ?
O1 Ba1 O2 108.92(5) 16_544 2_655 ?
O1 Ba1 O2 123.98(5) 2_655 3_665 ?
O1 Ba1 O2 45.75(5) 18_654 18_654 ?
O1 Ba1 O2 45.75(5) 2_655 2_655 ?
O1 Ba1 O2 123.98(5) 17_554 18_654 ?
O1 Ba1 O2 146.11(5) 17_554 2_655 ?
O1 Ba1 O2 123.98(5) . 2_655 ?
O1 Ba1 O2 45.75(5) . . ?
O1 Ba1 O2 108.92(5) 18_654 3_665 ?
O1 Ba1 O2 59.66(5) 3_665 2_655 ?
O1 Ba1 O2 59.32(5) 17_554 3_665 ?
O2 Ba1 O2 152.81(7) 3_665 18_654 ?
O2 Ba1 O2 100.59(7) . 18_654 ?
O2 Ba1 O2 58.18(7) 2_655 18_654 ?
O2 Ba1 O2 103.12(4) . 3_665 ?
O2 Ba1 O2 103.12(4) 2_655 3_665 ?
O2 Ba1 O2 103.12(4) 2_655 . ?
F1 Ba1 O1 120.21(4) 16_544 3_665 ?
F1 Ba1 O1 59.79(4) 16_544 17_554 ?
F1 Ba1 O1 59.79(4) 16_544 18_654 ?
F1 Ba1 O1 120.21(4) 16_544 . ?
F1 Ba1 O1 59.79(4) . . ?
F1 Ba1 O1 120.21(4) . 16_544 ?
F1 Ba1 O1 120.21(4) 16_544 2_655 ?
F1 Ba1 O1 120.21(4) . 18_654 ?
F1 Ba1 O1 59.79(4) 16_544 16_544 ?
F1 Ba1 O1 120.21(4) . 17_554 ?
F1 Ba1 O1 59.79(4) . 3_665 ?
F1 Ba1 O1 59.79(4) . 2_655 ?
F1 Ba1 O2 115.26(3) 16_544 2_655 ?
F1 Ba1 O2 115.26(3) 16_544 . ?
F1 Ba1 O2 64.74(3) . . ?
F1 Ba1 O2 115.25(3) . 18_654 ?
F1 Ba1 O2 64.75(3) 16_544 18_654 ?
F1 Ba1 O2 64.74(3) . 2_655 ?
F1 Ba1 O2 115.26(3) 16_544 3_665 ?
F1 Ba1 O2 64.74(3) . 3_665 ?
F1 Ba1 F1 180.0 . 16_544 ?
O2 B1 O2 110.03(19) 19_655 20_665 ?
O2 B1 O2 110.03(19) 19_655 21 ?
O2 B1 O2 110.03(19) 20_665 21 ?
F1 B1 O2 108.9(2) . 19_655 ?
F1 B1 O2 108.9(2) . 21 ?
F1 B1 O2 108.9(2) . 20_665 ?
O1 B2 Ba1 58.54(13) 2 1_455 ?
O1 B2 Ba1 155.55(18) . 1_455 ?
O1 B2 O1 118.5(2) . 2 ?
O2 B2 Ba1 63.73(14) 2 1_455 ?
O2 B2 O1 117.6(2) 2 2 ?
O2 B2 O1 123.9(2) 2 . ?
B2 O1 Ba1 97.58(15) 3 . ?
B2 O1 Ba1 129.50(16) . . ?
B2 O1 B2 121.4(2) . 3 ?
B1 O2 Ba1 136.86(11) 19_655 . ?
B2 O2 Ba1 93.24(15) 3 . ?
B2 O2 B1 129.6(2) 3 19_655 ?
B1 F1 Ba1 180.0 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
