# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1873856'
_audit_update_record             
;
2018-10-17 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B12 H2 Li2 Na2 O21'
_chemical_formula_weight         527.60

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'
Li Li -0.0003 0.0001 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_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                   14.259(2)
_cell_length_b                   13.0995(13)
_cell_length_c                   10.2027(14)
_cell_angle_alpha                90
_cell_angle_beta                 123.36(2)
_cell_angle_gamma                90
_cell_volume                     1591.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1133
_cell_measurement_theta_min      3.3143
_cell_measurement_theta_max      29.1913

_exptl_crystal_description       Needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.251
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4170
_diffrn_reflns_number            3346
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.421
_diffrn_reflns_theta_max         24.984
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             1403
_reflns_number_gt                1193
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+0.0100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direc
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1403
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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_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
B1 B 0.33220(18) 0.17983(17) 0.7593(2) 0.0133(5) Uani 1 1 d . . . . .
B2 B 0.13931(18) 0.13857(16) 0.5690(2) 0.0113(5) Uani 1 1 d . . . . .
B3 B 0.18563(17) 0.30486(17) 0.7127(2) 0.0118(5) Uani 1 1 d . . . . .
B4 B 0.40419(17) 0.50290(16) 0.6217(2) 0.0101(5) Uani 1 1 d . . . . .
B5 B 0.22485(18) 0.60074(17) 0.4442(2) 0.0113(5) Uani 1 1 d . . . . .
B6 B 0.22514(18) 0.46174(17) 0.5975(2) 0.0118(5) Uani 1 1 d . . . . .
O1 O 0.43995(12) 0.14607(12) 0.83858(16) 0.0205(4) Uani 1 1 d . . . . .
O2 O 0.30348(10) 0.27210(10) 0.78452(14) 0.0132(3) Uani 1 1 d . . . . .
O3 O 0.25199(11) 0.11410(11) 0.64908(15) 0.0207(3) Uani 1 1 d . . . . .
O4 O 0.10525(10) 0.22493(10) 0.60768(13) 0.0130(3) Uani 1 1 d . . . . .
O5 O 0.06248(10) 0.07707(10) 0.45308(13) 0.0125(3) Uani 1 1 d . . . . .
O6 O 0.16364(10) 0.32708(10) 0.83337(13) 0.0136(3) Uani 1 1 d . . . . .
O7 O 0.16051(10) 0.39792(10) 0.61840(14) 0.0149(3) Uani 1 1 d . . . . .
O8 O 0.33557(10) 0.58189(10) 0.50142(13) 0.0120(3) Uani 1 1 d . . . . .
O9 O 0.33773(10) 0.45121(10) 0.67285(13) 0.0127(3) Uani 1 1 d . . . . .
O10 O 0.17045(11) 0.54471(10) 0.49893(14) 0.0153(3) Uani 1 1 d . . . . .
O11 O 0.5000 0.55126(13) 0.7500 0.0100(4) Uani 1 2 d S T P . .
Na1 Na 0.5000 0.72601(9) 0.7500 0.0248(3) Uani 1 2 d S T P . .
Na2 Na 0.5000 0.0000 1.0000 0.0314(3) Uani 1 2 d S . P . .
Li1 Li 0.4055(3) 0.6064(3) 0.3795(3) 0.0179(7) Uani 1 1 d . . . . .
H1 H 0.488(2) 0.187(2) 0.900(3) 0.045(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 O2 1.346(3) . ?
B1 O1 1.358(2) . ?
B1 O3 1.378(3) . ?
B2 O5 1.350(2) . ?
B2 O4 1.372(3) . ?
B2 O3 1.381(2) . ?
B2 Li1 2.818(4) 3_445 ?
B3 O6 1.457(2) . ?
B3 O7 1.470(2) . ?
B3 O2 1.480(2) . ?
B3 O4 1.486(2) . ?
B3 Na1 3.054(2) 3_445 ?
B4 O11 1.419(2) . ?
B4 O9 1.474(2) . ?
B4 O8 1.488(2) . ?
B4 O5 1.518(2) 7_556 ?
B5 O6 1.360(2) 6_565 ?
B5 O8 1.371(2) . ?
B5 O10 1.388(2) . ?
B6 O7 1.345(2) . ?
B6 O9 1.353(2) . ?
B6 O10 1.392(3) . ?
B6 Li1 2.749(4) 6_566 ?
B6 Na2 2.835(2) 4_556 ?
O1 H1 0.82(3) . ?
O2 Li1 2.009(4) 6_566 ?
O4 Na1 2.5994(12) 3_445 ?
O5 B4 1.518(2) 7_556 ?
O5 Li1 1.968(3) 3_445 ?
O6 B5 1.360(2) 6_566 ?
O6 Na1 2.3955(14) 3_445 ?
O7 Na2 2.3335(13) 4_556 ?
O8 Li1 2.002(3) . ?
O9 Li1 1.926(3) 6_566 ?
O10 Na2 2.5059(12) 4_556 ?
O11 B4 1.419(2) 2_656 ?
O11 Na1 2.289(2) . ?
Na1 O6 2.3955(14) 3 ?
Na1 O6 2.3955(14) 4_556 ?
Na1 O4 2.5994(12) 4_556 ?
Na1 O4 2.5994(12) 3 ?
Na1 O8 2.9923(16) 2_656 ?
Na1 B3 3.054(2) 3 ?
Na1 B3 3.054(2) 4_556 ?
Na1 Li1 3.599(3) 2_656 ?
Na2 O7 2.3335(13) 8_556 ?
Na2 O7 2.3335(13) 4_546 ?
Na2 O1 2.3571(15) 5_657 ?
Na2 O10 2.5059(12) 4_546 ?
Na2 O10 2.5059(13) 8_556 ?
Na2 B6 2.835(2) 8_556 ?
Na2 B6 2.835(2) 4_546 ?
Na2 H1 2.62(3) . ?
Li1 O9 1.926(3) 6_565 ?
Li1 O5 1.968(3) 3 ?
Li1 O2 2.010(4) 6_565 ?
Li1 B6 2.749(4) 6_565 ?
Li1 B2 2.818(4) 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
O2 B1 O1 122.83(19) . . ?
O2 B1 O3 120.92(17) . . ?
O1 B1 O3 116.24(18) . . ?
O5 B2 O4 119.93(17) . . ?
O5 B2 O3 119.94(17) . . ?
O4 B2 O3 120.13(17) . . ?
O5 B2 Li1 39.28(11) . 3_445 ?
O4 B2 Li1 81.27(13) . 3_445 ?
O3 B2 Li1 157.45(16) . 3_445 ?
O6 B3 O7 107.41(15) . . ?
O6 B3 O2 110.66(14) . . ?
O7 B3 O2 111.47(15) . . ?
O6 B3 O4 108.13(14) . . ?
O7 B3 O4 107.37(14) . . ?
O2 B3 O4 111.61(15) . . ?
O6 B3 Na1 50.09(8) . 3_445 ?
O7 B3 Na1 116.50(12) . 3_445 ?
O2 B3 Na1 131.77(12) . 3_445 ?
O4 B3 Na1 58.25(8) . 3_445 ?
O11 B4 O9 111.01(13) . . ?
O11 B4 O8 108.26(15) . . ?
O9 B4 O8 110.63(15) . . ?
O11 B4 O5 111.28(14) . 7_556 ?
O9 B4 O5 107.51(15) . 7_556 ?
O8 B4 O5 108.12(13) . 7_556 ?
O6 B5 O8 122.77(17) 6_565 . ?
O6 B5 O10 117.19(16) 6_565 . ?
O8 B5 O10 120.04(16) . . ?
O7 B6 O9 123.28(18) . . ?
O7 B6 O10 116.05(17) . . ?
O9 B6 O10 120.57(17) . . ?
O7 B6 Li1 87.72(13) . 6_566 ?
O9 B6 Li1 40.25(10) . 6_566 ?
O10 B6 Li1 147.13(16) . 6_566 ?
O7 B6 Na2 54.77(9) . 4_556 ?
O9 B6 Na2 168.10(13) . 4_556 ?
O10 B6 Na2 62.10(9) . 4_556 ?
Li1 B6 Na2 130.70(9) 6_566 4_556 ?
B1 O1 H1 116(2) . . ?
B1 O2 B3 123.22(15) . . ?
B1 O2 Li1 125.99(15) . 6_566 ?
B3 O2 Li1 109.46(15) . 6_566 ?
B1 O3 B2 120.74(16) . . ?
B2 O4 B3 122.27(15) . . ?
B2 O4 Na1 124.71(11) . 3_445 ?
B3 O4 Na1 92.67(9) . 3_445 ?
B2 O5 B4 121.64(15) . 7_556 ?
B2 O5 Li1 114.96(16) . 3_445 ?
B4 O5 Li1 123.23(14) 7_556 3_445 ?
B5 O6 B3 120.25(14) 6_566 . ?
B5 O6 Na1 137.22(11) 6_566 3_445 ?
B3 O6 Na1 102.10(10) . 3_445 ?
B6 O7 B3 132.65(15) . . ?
B6 O7 Na2 97.13(11) . 4_556 ?
B3 O7 Na2 129.09(11) . 4_556 ?
B5 O8 B4 123.86(14) . . ?
B5 O8 Li1 123.85(14) . . ?
B4 O8 Li1 107.31(14) . . ?
B6 O9 B4 123.01(14) . . ?
B6 O9 Li1 112.76(14) . 6_566 ?
B4 O9 Li1 122.30(14) . 6_566 ?
B5 O10 B6 119.22(15) . . ?
B5 O10 Na2 151.98(12) . 4_556 ?
B6 O10 Na2 88.50(10) . 4_556 ?
B4 O11 B4 127.0(2) . 2_656 ?
B4 O11 Na1 116.51(10) . . ?
B4 O11 Na1 116.51(10) 2_656 . ?
O11 Na1 O6 123.55(4) . 3 ?
O11 Na1 O6 123.55(4) . 4_556 ?
O6 Na1 O6 112.89(8) 3 4_556 ?
O11 Na1 O4 89.69(4) . 4_556 ?
O6 Na1 O4 123.60(5) 3 4_556 ?
O6 Na1 O4 56.81(4) 4_556 4_556 ?
O11 Na1 O4 89.69(4) . 3 ?
O6 Na1 O4 56.81(4) 3 3 ?
O6 Na1 O4 123.60(5) 4_556 3 ?
O4 Na1 O4 179.38(8) 4_556 3 ?
O11 Na1 O8 50.89(3) . 2_656 ?
O6 Na1 O8 83.77(4) 3 2_656 ?
O6 Na1 O8 143.70(4) 4_556 2_656 ?
O4 Na1 O8 86.97(4) 4_556 2_656 ?
O4 Na1 O8 92.64(4) 3 2_656 ?
O11 Na1 B3 109.77(5) . 3 ?
O6 Na1 B3 27.81(5) 3 3 ?
O6 Na1 B3 120.70(6) 4_556 3 ?
O4 Na1 B3 151.35(6) 4_556 3 ?
O4 Na1 B3 29.08(5) 3 3 ?
O8 Na1 B3 89.44(5) 2_656 3 ?
O11 Na1 B3 109.77(5) . 4_556 ?
O6 Na1 B3 120.70(6) 3 4_556 ?
O6 Na1 B3 27.81(5) 4_556 4_556 ?
O4 Na1 B3 29.08(5) 4_556 4_556 ?
O4 Na1 B3 151.35(6) 3 4_556 ?
O8 Na1 B3 115.89(5) 2_656 4_556 ?
B3 Na1 B3 140.45(9) 3 4_556 ?
O11 Na1 Li1 64.20(6) . 2_656 ?
O6 Na1 Li1 97.97(6) 3 2_656 ?
O6 Na1 Li1 110.02(6) 4_556 2_656 ?
O4 Na1 Li1 53.75(6) 4_556 2_656 ?
O4 Na1 Li1 125.92(6) 3 2_656 ?
O8 Na1 Li1 33.80(6) 2_656 2_656 ?
B3 Na1 Li1 115.37(7) 3 2_656 ?
B3 Na1 Li1 82.29(7) 4_556 2_656 ?
O7 Na2 O7 180.0 8_556 4_546 ?
O7 Na2 O1 103.14(5) 8_556 5_657 ?
O7 Na2 O1 76.86(5) 4_546 5_657 ?
O7 Na2 O10 122.78(4) 8_556 4_546 ?
O7 Na2 O10 57.22(4) 4_546 4_546 ?
O1 Na2 O10 99.63(5) 5_657 4_546 ?
O7 Na2 O10 57.22(4) 8_556 8_556 ?
O7 Na2 O10 122.78(4) 4_546 8_556 ?
O1 Na2 O10 80.37(5) 5_657 8_556 ?
O10 Na2 O10 180.0 4_546 8_556 ?
O7 Na2 B6 28.10(5) 8_556 8_556 ?
O7 Na2 B6 151.90(5) 4_546 8_556 ?
O1 Na2 B6 89.55(6) 5_657 8_556 ?
O10 Na2 B6 150.60(5) 4_546 8_556 ?
O10 Na2 B6 29.40(5) 8_556 8_556 ?
O7 Na2 B6 151.90(5) 8_556 4_546 ?
O7 Na2 B6 28.10(5) 4_546 4_546 ?
O1 Na2 B6 90.45(6) 5_657 4_546 ?
O10 Na2 B6 29.40(5) 4_546 4_546 ?
O10 Na2 B6 150.60(5) 8_556 4_546 ?
B6 Na2 B6 180.0 8_556 4_546 ?
O7 Na2 H1 60.2(6) 8_556 . ?
O7 Na2 H1 119.8(6) 4_546 . ?
O1 Na2 H1 162.1(6) 5_657 . ?
O10 Na2 H1 85.8(6) 4_546 . ?
O10 Na2 H1 94.2(6) 8_556 . ?
B6 Na2 H1 78.0(6) 8_556 . ?
B6 Na2 H1 102.0(6) 4_546 . ?
O9 Li1 O5 97.00(14) 6_565 3 ?
O9 Li1 O8 119.70(17) 6_565 . ?
O5 Li1 O8 125.62(17) 3 . ?
O9 Li1 O2 89.30(14) 6_565 6_565 ?
O5 Li1 O2 135.14(19) 3 6_565 ?
O8 Li1 O2 87.18(13) . 6_565 ?
O9 Li1 B6 26.99(7) 6_565 6_565 ?
O5 Li1 B6 123.30(15) 3 6_565 ?
O8 Li1 B6 95.68(13) . 6_565 ?
O2 Li1 B6 74.90(11) 6_565 6_565 ?
O9 Li1 B2 120.14(14) 6_565 3 ?
O5 Li1 B2 25.76(7) 3 3 ?
O8 Li1 B2 113.79(13) . 3 ?
O2 Li1 B2 118.84(16) 6_565 3 ?
B6 Li1 B2 147.13(13) 6_565 3 ?

_refine_diff_density_max         0.216
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.061

_shelxl_version_number           2014-3

