# Electronic Supplementary Material (ESI) for ChemComm.
# 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 1545011'
_audit_update_record             
;
2017-04-20 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C0 B69 H18 Mg7 N0 O126'
_chemical_formula_weight         2950.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P-31c

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'
'-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                   26.1715(2)
_cell_length_b                   26.1715(2)
_cell_length_c                   15.38620(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     9126.81(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18780
_cell_measurement_theta_min      3.3746
_cell_measurement_theta_max      66.9425

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2910
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_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            43517
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.85
_diffrn_reflns_theta_max         67.05
_reflns_number_total             5399
_reflns_number_gt                4847
_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)+(0.0848P)²+4.4155P] 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       0.00030(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5399
_refine_ls_number_parameters     306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1438
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
Mg1 Mg 0.6667 0.3333 0.2500 0.0237(3) Uani 1 6 d S . .
Mg2 Mg 0.52777(3) 0.20704(3) 0.41979(4) 0.02730(18) Uani 1 1 d . . .
B1 B 0.43717(13) -0.00315(12) 0.3584(2) 0.0525(7) Uani 1 1 d . . .
B2 B 0.33877(13) 0.14186(17) 0.5670(2) 0.0587(8) Uani 1 1 d . . .
B3 B 0.51645(11) 0.15880(12) 0.61352(14) 0.0404(6) Uani 1 1 d . . .
B4 B 0.52333(10) 0.30037(10) 0.53041(14) 0.0314(5) Uani 1 1 d . . .
B5 B 0.39200(11) 0.12864(12) 0.45137(15) 0.0380(5) Uani 1 1 d . . .
B6 B 0.49091(10) 0.17012(9) 0.23115(13) 0.0275(4) Uani 1 1 d . . .
B7 B 0.56377(9) 0.33394(9) 0.38299(12) 0.0250(4) Uani 1 1 d . . .
B8 B 0.44675(10) 0.19432(11) 0.57513(14) 0.0345(5) Uani 1 1 d . . .
B9 B 0.55303(13) 0.27652(6) 0.2500 0.0238(6) Uani 1 2 d S . .
B10 B 0.51529(11) 0.08479(11) 0.42206(16) 0.0374(5) Uani 1 1 d . . .
B11 B 0.59406(10) 0.17325(11) 0.49771(14) 0.0338(5) Uani 1 1 d . . .
B12 B 0.43401(10) 0.08806(10) 0.33826(14) 0.0323(5) Uani 1 1 d . . .
O1 O 0.40931(10) -0.06270(9) 0.3464(3) 0.1177(13) Uani 1 1 d . . .
H1A H 0.4339 -0.0733 0.3427 0.176 Uiso 1 1 calc R . .
O2 O 0.28512(10) 0.12823(17) 0.59903(18) 0.1127(12) Uani 1 1 d . . .
H2C H 0.2659 0.0915 0.6099 0.169 Uiso 1 1 d R . .
O3 O 0.33955(8) 0.11401(11) 0.49104(13) 0.0688(6) Uani 1 1 d . . .
O4 O 0.53153(10) 0.12873(13) 0.67091(13) 0.0839(8) Uani 1 1 d . . .
H4C H 0.5655 0.1523 0.6915 0.126 Uiso 1 1 d R . .
O5 O 0.49073(8) 0.02559(7) 0.40084(15) 0.0613(5) Uani 1 1 d . . .
O6 O 0.41058(7) 0.02504(6) 0.32789(10) 0.0435(4) Uani 1 1 d . . .
O7 O 0.56350(6) 0.10927(7) 0.47342(10) 0.0414(4) Uani 1 1 d . . .
O8 O 0.54145(7) 0.35697(7) 0.55266(9) 0.0422(4) Uani 1 1 d . . .
O9 O 0.38817(7) 0.17976(7) 0.60697(9) 0.0418(4) Uani 1 1 d . . .
O10 O 0.48519(7) 0.25716(7) 0.58451(9) 0.0404(4) Uani 1 1 d . . .
O11 O 0.44712(7) 0.11497(6) 0.25345(8) 0.0380(4) Uani 1 1 d . . .
O12 O 0.54957(6) 0.18447(7) 0.54138(8) 0.0375(3) Uani 1 1 d . . .
O13 O 0.38934(7) 0.09638(7) 0.38193(10) 0.0423(4) Uani 1 1 d . . .
O14 O 0.46722(7) 0.16211(7) 0.63006(9) 0.0379(3) Uani 1 1 d . . .
O15 O 0.50968(6) 0.17802(6) 0.14823(8) 0.0321(3) Uani 1 1 d . . .
O16 O 0.44353(6) 0.17491(6) 0.48223(8) 0.0332(3) Uani 1 1 d . . .
O17 O 0.54304(6) 0.28761(6) 0.45484(8) 0.0290(3) Uani 1 1 d . . .
O18 O 0.48978(6) 0.11571(6) 0.39173(8) 0.0321(3) Uani 1 1 d . . .
O19 O 0.60907(6) 0.21174(6) 0.42188(8) 0.0283(3) Uani 1 1 d . . .
O20 O 0.59098(5) 0.31705(5) 0.31593(7) 0.0239(3) Uani 1 1 d . . .
O21 O 0.51374(6) 0.21642(5) 0.29001(7) 0.0259(3) Uani 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
Mg1 O20 2.0713(12) 5_655 ?
Mg1 O20 2.0713(12) 2_655 ?
Mg1 O20 2.0713(12) 6 ?
Mg1 O20 2.0713(12) 3_665 ?
Mg1 O20 2.0713(12) 4_665 ?
Mg1 O20 2.0713(12) . ?
Mg1 B9 2.576(3) 2_655 ?
Mg1 B9 2.575(3) . ?
Mg1 B9 2.575(3) 3_665 ?
Mg2 O17 2.0133(14) . ?
Mg2 O21 2.0670(13) . ?
Mg2 O19 2.0693(15) . ?
Mg2 O12 2.1240(14) . ?
Mg2 O18 2.1243(15) . ?
Mg2 O16 2.1533(15) . ?
Mg2 B11 2.601(2) . ?
B1 O6 1.327(3) . ?
B1 O1 1.363(4) . ?
B1 O5 1.379(4) . ?
B2 O9 1.323(4) . ?
B2 O2 1.357(4) . ?
B2 O3 1.383(4) . ?
B3 O14 1.358(3) . ?
B3 O12 1.361(3) . ?
B3 O4 1.366(3) . ?
B4 O8 1.354(3) . ?
B4 O10 1.356(3) . ?
B4 O17 1.379(2) . ?
B5 O13 1.342(3) . ?
B5 O16 1.370(3) . ?
B5 O3 1.370(3) . ?
B6 O15 1.345(2) . ?
B6 O11 1.364(3) . ?
B6 O21 1.386(2) . ?
B7 O20 1.443(2) . ?
B7 O19 1.449(2) 3_665 ?
B7 O15 1.468(2) 6 ?
B7 O17 1.526(2) . ?
B8 O10 1.443(3) . ?
B8 O9 1.467(3) . ?
B8 O14 1.471(3) . ?
B8 O16 1.505(2) . ?
B9 O20 1.445(2) . ?
B9 O20 1.445(2) 6 ?
B9 O21 1.514(2) 6 ?
B9 O21 1.514(2) . ?
B10 O7 1.349(3) . ?
B10 O18 1.363(3) . ?
B10 O5 1.387(3) . ?
B11 O8 1.438(3) 2_655 ?
B11 O19 1.461(2) . ?
B11 O12 1.495(3) . ?
B11 O7 1.498(3) . ?
B12 O11 1.440(2) . ?
B12 O6 1.453(3) . ?
B12 O13 1.456(3) . ?
B12 O18 1.508(3) . ?
O8 B11 1.438(3) 3_665 ?
O15 B7 1.468(3) 6 ?
O19 B7 1.449(2) 2_655 ?

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
O20 Mg1 O20 68.17(6) 5_655 2_655 ?
O20 Mg1 O20 98.06(4) 5_655 6 ?
O20 Mg1 O20 98.92(7) 2_655 6 ?
O20 Mg1 O20 98.92(7) 5_655 3_665 ?
O20 Mg1 O20 98.06(4) 2_655 3_665 ?
O20 Mg1 O20 159.47(7) 6 3_665 ?
O20 Mg1 O20 98.06(4) 5_655 4_665 ?
O20 Mg1 O20 159.47(7) 2_655 4_665 ?
O20 Mg1 O20 98.06(4) 6 4_665 ?
O20 Mg1 O20 68.17(6) 3_665 4_665 ?
O20 Mg1 O20 159.47(7) 5_655 . ?
O20 Mg1 O20 98.06(4) 2_655 . ?
O20 Mg1 O20 68.17(6) 6 . ?
O20 Mg1 O20 98.06(4) 3_665 . ?
O20 Mg1 O20 98.92(7) 4_665 . ?
O20 Mg1 B9 34.08(3) 5_655 2_655 ?
O20 Mg1 B9 34.08(3) 2_655 2_655 ?
O20 Mg1 B9 100.27(3) 6 2_655 ?
O20 Mg1 B9 100.27(3) 3_665 2_655 ?
O20 Mg1 B9 130.54(3) 4_665 2_655 ?
O20 Mg1 B9 130.54(3) . 2_655 ?
O20 Mg1 B9 130.54(3) 5_655 . ?
O20 Mg1 B9 100.27(3) 2_655 . ?
O20 Mg1 B9 34.08(3) 6 . ?
O20 Mg1 B9 130.54(3) 3_665 . ?
O20 Mg1 B9 100.27(3) 4_665 . ?
O20 Mg1 B9 34.08(3) . . ?
B9 Mg1 B9 120.0 2_655 . ?
O20 Mg1 B9 100.27(3) 5_655 3_665 ?
O20 Mg1 B9 130.54(3) 2_655 3_665 ?
O20 Mg1 B9 130.54(3) 6 3_665 ?
O20 Mg1 B9 34.08(3) 3_665 3_665 ?
O20 Mg1 B9 34.08(3) 4_665 3_665 ?
O20 Mg1 B9 100.27(3) . 3_665 ?
B9 Mg1 B9 120.0 2_655 3_665 ?
B9 Mg1 B9 120.0 . 3_665 ?
O17 Mg2 O21 95.07(5) . . ?
O17 Mg2 O19 105.89(6) . . ?
O21 Mg2 O19 104.26(5) . . ?
O17 Mg2 O12 96.61(6) . . ?
O21 Mg2 O12 166.48(6) . . ?
O19 Mg2 O12 65.90(5) . . ?
O17 Mg2 O18 165.71(6) . . ?
O21 Mg2 O18 85.77(5) . . ?
O19 Mg2 O18 87.64(6) . . ?
O12 Mg2 O18 84.59(6) . . ?
O17 Mg2 O16 85.29(6) . . ?
O21 Mg2 O16 105.63(6) . . ?
O19 Mg2 O16 146.92(6) . . ?
O12 Mg2 O16 82.15(6) . . ?
O18 Mg2 O16 80.76(6) . . ?
O17 Mg2 B11 114.57(7) . . ?
O21 Mg2 B11 132.37(7) . . ?
O19 Mg2 B11 34.12(6) . . ?
O12 Mg2 B11 35.09(6) . . ?
O18 Mg2 B11 74.19(7) . . ?
O16 Mg2 B11 112.85(6) . . ?
O6 B1 O1 117.3(3) . . ?
O6 B1 O5 122.5(2) . . ?
O1 B1 O5 120.3(3) . . ?
O9 B2 O2 121.6(3) . . ?
O9 B2 O3 121.4(2) . . ?
O2 B2 O3 117.0(3) . . ?
O14 B3 O12 120.8(2) . . ?
O14 B3 O4 118.19(19) . . ?
O12 B3 O4 121.0(2) . . ?
O8 B4 O10 117.79(17) . . ?
O8 B4 O17 120.62(18) . . ?
O10 B4 O17 121.59(19) . . ?
O13 B5 O16 123.4(2) . . ?
O13 B5 O3 116.7(2) . . ?
O16 B5 O3 119.9(2) . . ?
O15 B6 O11 116.76(17) . . ?
O15 B6 O21 121.37(17) . . ?
O11 B6 O21 121.84(16) . . ?
O20 B7 O19 114.21(15) . 3_665 ?
O20 B7 O15 111.55(14) . 6 ?
O19 B7 O15 110.11(15) 3_665 6 ?
O20 B7 O17 107.96(15) . . ?
O19 B7 O17 107.84(13) 3_665 . ?
O15 B7 O17 104.62(15) 6 . ?
O10 B8 O9 107.77(18) . . ?
O10 B8 O14 110.45(18) . . ?
O9 B8 O14 106.98(16) . . ?
O10 B8 O16 111.65(16) . . ?
O9 B8 O16 110.77(17) . . ?
O14 B8 O16 109.10(17) . . ?
O20 B9 O20 106.9(2) . 6 ?
O20 B9 O21 111.26(7) . 6 ?
O20 B9 O21 109.73(6) 6 6 ?
O20 B9 O21 109.73(6) . . ?
O20 B9 O21 111.26(7) 6 . ?
O21 B9 O21 108.0(2) 6 . ?
O20 B9 Mg1 53.46(10) . . ?
O20 B9 Mg1 53.46(10) 6 . ?
O21 B9 Mg1 126.02(10) 6 . ?
O21 B9 Mg1 126.02(10) . . ?
O7 B10 O18 122.6(2) . . ?
O7 B10 O5 118.0(2) . . ?
O18 B10 O5 119.4(2) . . ?
O8 B11 O19 115.07(17) 2_655 . ?
O8 B11 O12 113.43(17) 2_655 . ?
O19 B11 O12 101.01(16) . . ?
O8 B11 O7 107.35(17) 2_655 . ?
O19 B11 O7 112.38(17) . . ?
O12 B11 O7 107.38(16) . . ?
O8 B11 Mg2 151.60(17) 2_655 . ?
O19 B11 Mg2 52.60(9) . . ?
O12 B11 Mg2 54.76(9) . . ?
O7 B11 Mg2 101.02(12) . . ?
O11 B12 O6 108.53(17) . . ?
O11 B12 O13 110.96(18) . . ?
O6 B12 O13 107.80(17) . . ?
O11 B12 O18 108.83(16) . . ?
O6 B12 O18 111.26(17) . . ?
O13 B12 O18 109.47(16) . . ?
B5 O3 B2 120.4(2) . . ?
B1 O5 B10 119.8(2) . . ?
B1 O6 B12 123.4(2) . . ?
B10 O7 B11 121.80(17) . . ?
B4 O8 B11 122.36(16) . 3_665 ?
B2 O9 B8 122.84(19) . . ?
B4 O10 B8 133.78(16) . . ?
B6 O11 B12 127.88(16) . . ?
B3 O12 B11 129.49(18) . . ?
B3 O12 Mg2 131.47(14) . . ?
B11 O12 Mg2 90.15(10) . . ?
B5 O13 B12 131.95(18) . . ?
B3 O14 B8 123.92(16) . . ?
B6 O15 B7 124.17(15) . 6 ?
B5 O16 B8 119.45(16) . . ?
B5 O16 Mg2 123.62(13) . . ?
B8 O16 Mg2 114.72(12) . . ?
B4 O17 B7 116.47(15) . . ?
B4 O17 Mg2 125.25(13) . . ?
B7 O17 Mg2 116.34(10) . . ?
B10 O18 B12 123.07(17) . . ?
B10 O18 Mg2 120.37(14) . . ?
B12 O18 Mg2 116.55(12) . . ?
B7 O19 B11 115.65(15) 2_655 . ?
B7 O19 Mg2 150.77(11) 2_655 . ?
B11 O19 Mg2 93.29(11) . . ?
B7 O20 B9 117.62(15) . . ?
B7 O20 Mg1 148.75(11) . . ?
B9 O20 Mg1 92.45(11) . . ?
B6 O21 B9 114.48(11) . . ?
B6 O21 Mg2 123.50(11) . . ?
B9 O21 Mg2 116.58(9) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        67.05
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.053

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.005 4408.5 703.4
2 0.333 0.667 0.250 215.1 53.3
3 0.667 0.333 0.750 215.1 53.6
_platon_squeeze_details          
; ?
;
