# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_GJX252
_database_code_depnum_ccdc_archive 'CCDC 1545547'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H19 B10'
_chemical_formula_weight         283.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.8517(4)
_cell_length_b                   7.8881(6)
_cell_length_c                   16.0370(11)
_cell_angle_alpha                83.056(2)
_cell_angle_beta                 86.331(2)
_cell_angle_gamma                76.6190(10)
_cell_volume                     836.45(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    70
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             294
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22732
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3015
_reflns_number_gt                2282
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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)+(0.1008P)²+0.3925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3015
_refine_ls_number_parameters     273
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.2121
_refine_ls_wR_factor_gt          0.1943
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.005
_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
C1 C 0.5953(4) 1.0153(3) 0.25282(13) 0.0517(6) Uani 1 1 d . B .
C2 C 0.7421(4) 0.9650(3) 0.16668(14) 0.0502(6) Uani 1 1 d . B .
C11 C 0.5717(4) 0.8751(3) 0.31517(15) 0.0619(7) Uani 1 1 d . . .
C12 C 0.5481(4) 0.7662(3) 0.37012(14) 0.0608(7) Uani 1 1 d . . .
C15 C 0.5224(4) 0.6325(3) 0.43607(12) 0.0489(6) Uani 1 1 d . . .
C13 C 0.1876(8) 0.7982(8) 0.4563(3) 0.0766(15) Uani 0.590(3) 1 d P . 1
H13 H 0.2086 0.8828 0.4131 0.092 Uiso 0.590(3) 1 calc PR . 1
C14 C 0.3447(7) 0.6507(6) 0.4770(2) 0.0562(12) Uani 0.590(3) 1 d P . 1
C16 C 0.6883(7) 0.4791(6) 0.4559(2) 0.0563(12) Uani 0.590(3) 1 d P . 1
C17 C 0.8808(8) 0.4493(7) 0.4138(3) 0.0656(13) Uani 0.590(3) 1 d P . 1
H17 H 0.9065 0.5302 0.3697 0.079 Uiso 0.590(3) 1 calc PR . 1
C18 C 1.0267(19) 0.3068(19) 0.4362(9) 0.078(3) Uani 0.590(3) 1 d P . 1
H18 H 1.1510 0.2918 0.4077 0.094 Uiso 0.590(3) 1 calc PR . 1
C19 C 0.9934(8) 0.1813(9) 0.5018(3) 0.0878(17) Uani 0.590(3) 1 d P . 1
H19 H 1.0954 0.0838 0.5167 0.105 Uiso 0.590(3) 1 calc PR . 1
C13' C 0.2241(8) 0.5755(7) 0.3681(3) 0.0455(13) Uani 0.410(3) 1 d P . 2
H13' H 0.2259 0.6689 0.3268 0.055 Uiso 0.410(3) 1 calc PR . 2
C14' C 0.3650(7) 0.5388(6) 0.4330(3) 0.0373(12) Uani 0.410(3) 1 d P . 2
C16' C 0.3572(7) 0.3966(6) 0.4964(3) 0.0363(12) Uani 0.410(3) 1 d P . 2
C17' C 0.2141(8) 0.2938(7) 0.4896(3) 0.0454(14) Uani 0.410(3) 1 d P . 2
H17' H 0.2100 0.1980 0.5291 0.054 Uiso 0.410(3) 1 calc PR . 2
C18' C 0.085(2) 0.3342(19) 0.4265(10) 0.054(3) Uani 0.410(3) 1 d P . 2
H18' H -0.0081 0.2661 0.4235 0.064 Uiso 0.410(3) 1 calc PR . 2
C19' C 0.0874(9) 0.4769(8) 0.3653(4) 0.0546(15) Uani 0.410(3) 1 d P . 2
H19' H -0.0047 0.5038 0.3229 0.065 Uiso 0.410(3) 1 calc PR . 2
C20 C 0.8287(5) 0.7723(4) 0.1613(2) 0.0881(11) Uani 1 1 d D . .
H20A H 0.9104 0.7294 0.2099 0.106 Uiso 1 1 calc R A 1
H20B H 0.7168 0.7151 0.1682 0.106 Uiso 1 1 calc R A 1
C21 C 0.948(3) 0.7080(17) 0.0891(8) 0.098(5) Uani 0.41(3) 1 d PD B 1
H21A H 0.9863 0.5823 0.0973 0.147 Uiso 0.41(3) 1 calc PR B 1
H21B H 1.0667 0.7546 0.0825 0.147 Uiso 0.41(3) 1 calc PR B 1
H21C H 0.8712 0.7446 0.0395 0.147 Uiso 0.41(3) 1 calc PR B 1
C21' C 1.023(2) 0.7244(13) 0.1249(17) 0.138(6) Uani 0.59(3) 1 d PD B 2
H21D H 1.0606 0.5993 0.1252 0.206 Uiso 0.59(3) 1 calc PR B 2
H21E H 1.1157 0.7624 0.1567 0.206 Uiso 0.59(3) 1 calc PR B 2
H21F H 1.0244 0.7788 0.0681 0.206 Uiso 0.59(3) 1 calc PR B 2
B3 B 0.8280(5) 1.0656(4) 0.24197(19) 0.0634(9) Uani 1 1 d . . .
H3 H 0.9549 1.0018 0.2819 0.076 Uiso 1 1 calc R B .
B4 B 0.6129(6) 1.2122(4) 0.2801(2) 0.0755(10) Uani 1 1 d . B .
H4 H 0.6000 1.2459 0.3451 0.091 Uiso 1 1 calc R . .
B5 B 0.4003(5) 1.1888(4) 0.2279(2) 0.0699(9) Uani 1 1 d . . .
H5 H 0.2502 1.2072 0.2590 0.084 Uiso 1 1 calc R B .
B6 B 0.4837(4) 1.0282(4) 0.15849(17) 0.0548(7) Uani 1 1 d . B .
H6 H 0.3899 0.9399 0.1447 0.066 Uiso 1 1 calc R . .
B7 B 0.8616(5) 1.1286(4) 0.13396(19) 0.0603(8) Uani 1 1 d . B .
H7 H 1.0118 1.1077 0.1030 0.072 Uiso 1 1 calc R . .
B8 B 0.7793(6) 1.2878(4) 0.2041(2) 0.0744(10) Uani 1 1 d . B .
H8 H 0.8760 1.3725 0.2192 0.089 Uiso 1 1 calc R . .
B9 B 0.5163(6) 1.3656(4) 0.1949(3) 0.0814(11) Uani 1 1 d . B .
H9 H 0.4413 1.5018 0.2037 0.098 Uiso 1 1 calc R . .
B10 B 0.4350(5) 1.2505(4) 0.1202(2) 0.0695(9) Uani 1 1 d . B .
H10 H 0.3069 1.3104 0.0803 0.083 Uiso 1 1 calc R . .
B11 B 0.6490(5) 1.1065(4) 0.08282(17) 0.0576(8) Uani 1 1 d . . .
H11 H 0.6613 1.0711 0.0181 0.069 Uiso 1 1 calc R B .
B12 B 0.6688(5) 1.3146(4) 0.1051(2) 0.0659(9) Uani 1 1 d . B .
H12 H 0.6930 1.4172 0.0553 0.079 Uiso 1 1 calc 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
C1 C11 1.430(3) . ?
C1 C2 1.687(3) . ?
C1 B4 1.696(4) . ?
C1 B5 1.705(4) . ?
C1 B6 1.720(3) . ?
C1 B3 1.723(4) . ?
C2 C20 1.509(3) . ?
C2 B11 1.697(3) . ?
C2 B7 1.697(3) . ?
C2 B3 1.724(4) . ?
C2 B6 1.734(4) . ?
C11 C12 1.185(3) . ?
C12 C15 1.433(3) . ?
C15 C14 1.332(5) . ?
C15 C16' 1.368(5) 2_666 ?
C15 C14' 1.448(5) . ?
C15 C16 1.474(5) . ?
C13 C19 1.357(7) 2_666 ?
C13 C14 1.413(7) . ?
C14 C16 1.437(5) 2_666 ?
C16 C17 1.426(6) . ?
C16 C14 1.437(5) 2_666 ?
C17 C18 1.349(16) . ?
C18 C19 1.401(13) . ?
C19 C13 1.357(7) 2_666 ?
C13' C19' 1.354(8) . ?
C13' C14' 1.423(7) . ?
C14' C16' 1.428(6) . ?
C16' C15 1.368(5) 2_666 ?
C16' C17' 1.426(7) . ?
C17' C18' 1.348(18) . ?
C18' C19' 1.404(16) . ?
C20 C21' 1.404(7) . ?
C20 C21 1.449(8) . ?
B3 B8 1.747(4) . ?
B3 B7 1.759(4) . ?
B3 B4 1.775(5) . ?
B4 B8 1.762(5) . ?
B4 B9 1.765(5) . ?
B4 B5 1.781(5) . ?
B5 B10 1.754(5) . ?
B5 B6 1.760(5) . ?
B5 B9 1.771(5) . ?
B6 B10 1.749(4) . ?
B6 B11 1.762(4) . ?
B7 B8 1.758(5) . ?
B7 B12 1.768(4) . ?
B7 B11 1.769(4) . ?
B8 B12 1.770(4) . ?
B8 B9 1.773(6) . ?
B9 B12 1.754(5) . ?
B9 B10 1.775(5) . ?
B10 B11 1.755(5) . ?
B10 B12 1.782(4) . ?
B11 B12 1.758(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
C11 C1 C2 118.0(2) . . ?
C11 C1 B4 121.2(2) . . ?
C2 C1 B4 110.71(19) . . ?
C11 C1 B5 121.3(2) . . ?
C2 C1 B5 110.59(18) . . ?
B4 C1 B5 63.2(2) . . ?
C11 C1 B6 117.32(19) . . ?
C2 C1 B6 61.16(15) . . ?
B4 C1 B6 113.9(2) . . ?
B5 C1 B6 61.83(18) . . ?
C11 C1 B3 117.0(2) . . ?
C2 C1 B3 60.71(16) . . ?
B4 C1 B3 62.6(2) . . ?
B5 C1 B3 114.3(2) . . ?
B6 C1 B3 113.22(18) . . ?
C20 C2 C1 115.87(19) . . ?
C20 C2 B11 123.0(2) . . ?
C1 C2 B11 109.15(19) . . ?
C20 C2 B7 125.4(2) . . ?
C1 C2 B7 109.68(19) . . ?
B11 C2 B7 62.82(15) . . ?
C20 C2 B3 118.6(2) . . ?
C1 C2 B3 60.66(16) . . ?
B11 C2 B3 113.04(19) . . ?
B7 C2 B3 61.89(16) . . ?
C20 C2 B6 114.4(2) . . ?
C1 C2 B6 60.34(14) . . ?
B11 C2 B6 61.79(16) . . ?
B7 C2 B6 113.43(19) . . ?
B3 C2 B6 112.5(2) . . ?
C12 C11 C1 176.1(3) . . ?
C11 C12 C15 179.1(3) . . ?
C14 C15 C16' 99.0(3) . 2_666 ?
C14 C15 C12 117.9(3) . . ?
C16' C15 C12 118.2(3) 2_666 . ?
C14 C15 C14' 49.8(3) . . ?
C16' C15 C14' 121.3(3) 2_666 . ?
C12 C15 C14' 120.4(3) . . ?
C14 C15 C16 121.9(3) . . ?
C16' C15 C16 53.6(3) 2_666 . ?
C12 C15 C16 120.2(2) . . ?
C14' C15 C16 97.7(3) . . ?
C19 C13 C14 121.2(5) 2_666 . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 C16 120.0(4) . 2_666 ?
C13 C14 C16 119.2(4) . 2_666 ?
C17 C16 C14 117.0(4) . 2_666 ?
C17 C16 C15 125.0(4) . . ?
C14 C16 C15 118.0(3) 2_666 . ?
C18 C17 C16 121.7(6) . . ?
C17 C18 C19 120.9(8) . . ?
C13 C19 C18 120.1(8) 2_666 . ?
C19' C13' C14' 121.1(5) . . ?
C13' C14' C16' 118.4(5) . . ?
C13' C14' C15 123.5(4) . . ?
C16' C14' C15 118.0(4) . . ?
C15 C16' C17' 121.5(4) 2_666 . ?
C15 C16' C14' 120.0(4) 2_666 . ?
C17' C16' C14' 118.4(5) . . ?
C18' C17' C16' 120.6(6) . . ?
C17' C18' C19' 121.4(8) . . ?
C13' C19' C18' 120.0(7) . . ?
C21' C20 C21 33.9(7) . . ?
C21' C20 C2 117.4(5) . . ?
C21 C20 C2 122.3(6) . . ?
C1 B3 C2 58.63(14) . . ?
C1 B3 B8 104.6(2) . . ?
C2 B3 B8 105.14(19) . . ?
C1 B3 B7 105.25(19) . . ?
C2 B3 B7 58.32(15) . . ?
B8 B3 B7 60.19(18) . . ?
C1 B3 B4 57.97(17) . . ?
C2 B3 B4 105.4(2) . . ?
B8 B3 B4 60.0(2) . . ?
B7 B3 B4 108.0(2) . . ?
C1 B4 B8 105.2(2) . . ?
C1 B4 B9 105.0(2) . . ?
B8 B4 B9 60.4(2) . . ?
C1 B4 B3 59.47(17) . . ?
B8 B4 B3 59.20(19) . . ?
B9 B4 B3 107.7(2) . . ?
C1 B4 B5 58.68(17) . . ?
B8 B4 B5 108.2(2) . . ?
B9 B4 B5 59.9(2) . . ?
B3 B4 B5 108.2(2) . . ?
C1 B5 B10 105.4(2) . . ?
C1 B5 B6 59.49(16) . . ?
B10 B5 B6 59.69(18) . . ?
C1 B5 B9 104.4(2) . . ?
B10 B5 B9 60.5(2) . . ?
B6 B5 B9 107.8(2) . . ?
C1 B5 B4 58.16(17) . . ?
B10 B5 B4 108.1(2) . . ?
B6 B5 B4 107.9(2) . . ?
B9 B5 B4 59.6(2) . . ?
C1 B6 C2 58.50(14) . . ?
C1 B6 B10 105.0(2) . . ?
C2 B6 B10 105.23(19) . . ?
C1 B6 B5 58.67(17) . . ?
C2 B6 B5 105.9(2) . . ?
B10 B6 B5 59.99(19) . . ?
C1 B6 B11 104.76(18) . . ?
C2 B6 B11 58.08(15) . . ?
B10 B6 B11 60.00(18) . . ?
B5 B6 B11 107.7(2) . . ?
C2 B7 B8 105.8(2) . . ?
C2 B7 B3 59.79(15) . . ?
B8 B7 B3 59.57(18) . . ?
C2 B7 B12 105.3(2) . . ?
B8 B7 B12 60.26(19) . . ?
B3 B7 B12 107.9(2) . . ?
C2 B7 B11 58.58(15) . . ?
B8 B7 B11 107.7(2) . . ?
B3 B7 B11 107.9(2) . . ?
B12 B7 B11 59.60(17) . . ?
B3 B8 B7 60.24(18) . . ?
B3 B8 B4 60.78(19) . . ?
B7 B8 B4 108.6(2) . . ?
B3 B8 B12 108.4(2) . . ?
B7 B8 B12 60.15(18) . . ?
B4 B8 B12 107.7(2) . . ?
B3 B8 B9 108.5(2) . . ?
B7 B8 B9 107.8(2) . . ?
B4 B8 B9 59.9(2) . . ?
B12 B8 B9 59.3(2) . . ?
B12 B9 B4 108.2(3) . . ?
B12 B9 B5 108.2(2) . . ?
B4 B9 B5 60.5(2) . . ?
B12 B9 B8 60.2(2) . . ?
B4 B9 B8 59.7(2) . . ?
B5 B9 B8 108.1(2) . . ?
B12 B9 B10 60.6(2) . . ?
B4 B9 B10 107.9(2) . . ?
B5 B9 B10 59.29(19) . . ?
B8 B9 B10 108.4(3) . . ?
B6 B10 B5 60.32(18) . . ?
B6 B10 B11 60.37(17) . . ?
B5 B10 B11 108.3(2) . . ?
B6 B10 B9 108.1(2) . . ?
B5 B10 B9 60.3(2) . . ?
B11 B10 B9 107.0(2) . . ?
B6 B10 B12 108.0(2) . . ?
B5 B10 B12 107.7(2) . . ?
B11 B10 B12 59.60(18) . . ?
B9 B10 B12 59.1(2) . . ?
C2 B11 B10 106.6(2) . . ?
C2 B11 B12 105.80(19) . . ?
B10 B11 B12 60.96(19) . . ?
C2 B11 B6 60.14(15) . . ?
B10 B11 B6 59.63(17) . . ?
B12 B11 B6 108.5(2) . . ?
C2 B11 B7 58.61(14) . . ?
B10 B11 B7 109.1(2) . . ?
B12 B11 B7 60.18(17) . . ?
B6 B11 B7 108.67(19) . . ?
B9 B12 B11 107.8(2) . . ?
B9 B12 B7 108.2(2) . . ?
B11 B12 B7 60.21(17) . . ?
B9 B12 B8 60.4(2) . . ?
B11 B12 B8 107.62(19) . . ?
B7 B12 B8 59.59(19) . . ?
B9 B12 B10 60.3(2) . . ?
B11 B12 B10 59.44(18) . . ?
B7 B12 B10 108.0(2) . . ?
B8 B12 B10 108.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.036
####################################################################### 
# 
# 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_gjx160
_database_code_depnum_ccdc_archive 'CCDC 1545548'
_audit_update_record             
;
2017-04-24 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             14-03-18
_chemical_formula_sum            'C24 H34 B20'
_chemical_formula_weight         538.710
_refine_ls_R_factor_all          0.086
_cell_length_a                   13.1826(13)
_cell_length_b                   20.410(2)
_cell_length_c                   13.5543(14)
_cell_angle_alpha                90.000
_cell_angle_beta                 118.359(2)
_cell_angle_gamma                90.000
_cell_volume                     3209.2(6)
_cell_formula_units_Z            4
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P_2ybc

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
C ? 1.200
B ? 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
C1 C -0.0815(2) 0.2879(1) 0.0900(2) 1.000 4 e ? d Uani 0.0282(5)
C2 C -0.0758(2) 0.3668(1) 0.1295(2) 1.000 4 e ? d Uani 0.0232(5)
C11 C 0.4628(3) 0.3251(1) 1.0868(2) 0.500 4 e ? d Uani 0.0346(7)
B13' B 0.4628(3) 0.3251(1) 1.0868(2) 0.500 4 e ? d Uani 0.0346(7)
C11' C 0.3351(3) 0.3273(2) 1.0920(3) 0.500 4 e ? d Uani 0.0427(7)
B13 B 0.3351(3) 0.3273(2) 1.0920(3) 0.500 4 e ? d Uani 0.0427(7)
C12 C 0.3781(2) 0.3924(1) 1.0394(2) 1.000 4 e ? d Uani 0.0295(6)
C21 C -0.0307(3) 0.2370(1) 0.1825(2) 1.000 4 e ? d Uani 0.0480(8)
H21A H -0.0928 0.2099 0.1811 1.000 4 e ? calc Uiso 0.07200
H21B H 0.0101 0.2590 0.2553 1.000 4 e ? calc Uiso 0.07200
H21C H 0.0233 0.2092 0.1710 1.000 4 e ? calc Uiso 0.07200
C22 C 0.4662(4) 0.2799(2) 1.0011(3) 0.500 4 e ? d Uani 0.0177(9)
H22A H 0.5179 0.2431 1.0390 0.500 4 e ? calc Uiso 0.02700
H22B H 0.4944 0.3039 0.9562 0.500 4 e ? calc Uiso 0.02700
H22C H 0.3885 0.2633 0.9519 0.500 4 e ? calc Uiso 0.02700
C22' C 0.2557(10) 0.2889(6) 1.0162(10) 0.500 4 e ? d Uani 0.116(4)
H22D H 0.1848 0.2916 1.0226 0.500 4 e ? calc Uiso 0.17400
H22E H 0.2835 0.2436 1.0286 0.500 4 e ? calc Uiso 0.17400
H22F H 0.2398 0.3030 0.9411 0.500 4 e ? calc Uiso 0.17400
C23 C -0.0240(2) 0.3799(1) 0.2474(2) 1.000 4 e ? d Uani 0.0283(5)
C24 C 0.0221(2) 0.3910(1) 0.3458(2) 1.000 4 e ? d Uani 0.0287(6)
C25 C 0.0829(2) 0.4020(1) 0.4650(2) 1.000 4 e ? d Uani 0.0267(5)
C26 C 0.0211(2) 0.4139(1) 0.5245(2) 1.000 4 e ? d Uani 0.0255(5)
C27 C -0.1014(2) 0.4192(1) 0.4706(2) 1.000 4 e ? d Uani 0.0297(6)
H27A H -0.1444 0.4132 0.3918 1.000 4 e ? calc Uiso 0.03600
C28 C -0.1577(2) 0.4327(1) 0.5303(2) 1.000 4 e ? d Uani 0.0341(6)
H28A H -0.2393 0.4362 0.4926 1.000 4 e ? calc Uiso 0.04100
C29 C -0.0958(2) 0.4417(1) 0.6479(2) 1.000 4 e ? d Uani 0.0341(6)
H29A H -0.1361 0.4519 0.6884 1.000 4 e ? calc Uiso 0.04100
C30 C 0.0214(2) 0.4357(1) 0.7033(2) 1.000 4 e ? d Uani 0.0301(6)
H30A H 0.0618 0.4413 0.7824 1.000 4 e ? calc Uiso 0.03600
C31 C 0.0838(2) 0.4211(1) 0.6444(2) 1.000 4 e ? d Uani 0.0249(5)
C32 C 0.2048(2) 0.4127(1) 0.7002(2) 1.000 4 e ? d Uani 0.0264(5)
C33 C 0.2667(2) 0.4039(1) 0.6400(2) 1.000 4 e ? d Uani 0.0257(5)
C34 C 0.3894(2) 0.4000(1) 0.6944(2) 1.000 4 e ? d Uani 0.0321(6)
H34A H 0.4313 0.4009 0.7740 1.000 4 e ? calc Uiso 0.03900
C35 C 0.4474(2) 0.3950(1) 0.6345(2) 1.000 4 e ? d Uani 0.0380(6)
H35A H 0.5292 0.3931 0.6723 1.000 4 e ? calc Uiso 0.04600
C36 C 0.3865(2) 0.3925(2) 0.5160(2) 1.000 4 e ? d Uani 0.0403(7)
H36A H 0.4279 0.3898 0.4748 1.000 4 e ? calc Uiso 0.04800
C37 C 0.2689(2) 0.3939(1) 0.4603(2) 1.000 4 e ? d Uani 0.0348(6)
H37A H 0.2293 0.3912 0.3808 1.000 4 e ? calc Uiso 0.04200
C38 C 0.2049(2) 0.3995(1) 0.5199(2) 1.000 4 e ? d Uani 0.0269(5)
C39 C 0.2663(2) 0.4094(1) 0.8205(2) 1.000 4 e ? d Uani 0.0299(6)
C40 C 0.3169(2) 0.4026(1) 0.9203(2) 1.000 4 e ? d Uani 0.0331(6)
B3 B 0.0145(2) 0.3405(2) 0.0786(2) 1.000 4 e ? d Uani 0.0313(6)
H3 H 0.1104 0.3366 0.1306 1.000 4 e ? calc Uiso 0.03800
B4 B -0.0671(3) 0.2830(2) -0.0278(2) 1.000 4 e ? d Uani 0.0368(7)
H4 H -0.0250 0.2410 -0.0475 1.000 4 e ? calc Uiso 0.04400
B5 B -0.2030(3) 0.2744(2) -0.0330(3) 1.000 4 e ? d Uani 0.0400(8)
H5 H -0.2507 0.2267 -0.0562 1.000 4 e ? calc Uiso 0.04800
B6 B -0.2062(2) 0.3267(2) 0.0701(2) 1.000 4 e ? d Uani 0.0333(7)
H6 H -0.2547 0.3138 0.1164 1.000 4 e ? calc Uiso 0.04000
B7 B -0.0571(3) 0.4180(2) 0.0393(2) 1.000 4 e ? d Uani 0.0348(7)
H7 H -0.0087 0.4655 0.0640 1.000 4 e ? calc Uiso 0.04200
B8 B -0.0534(3) 0.3651(2) -0.0637(3) 1.000 4 e ? d Uani 0.0381(7)
H8 H -0.0023 0.3776 -0.1077 1.000 4 e ? calc Uiso 0.04600
B9 B -0.1893(3) 0.3245(2) -0.1340(2) 1.000 4 e ? d Uani 0.0379(7)
H9 H -0.2284 0.3107 -0.2247 1.000 4 e ? calc Uiso 0.04600
B10 B -0.2751(3) 0.3507(2) -0.0716(3) 1.000 4 e ? d Uani 0.0422(8)
H10 H -0.3713 0.3537 -0.1210 1.000 4 e ? calc Uiso 0.05100
B11 B -0.1935(3) 0.4088(2) 0.0343(2) 1.000 4 e ? d Uani 0.0364(7)
H11 H -0.2348 0.4504 0.0559 1.000 4 e ? calc Uiso 0.04400
B12 B -0.1830(3) 0.4073(2) -0.0915(2) 1.000 4 e ? d Uani 0.0396(8)
H12 H -0.2182 0.4480 -0.1544 1.000 4 e ? calc Uiso 0.04700
B14 B 0.4609(3) 0.2961(2) 1.2048(3) 1.000 4 e ? d Uani 0.0384(7)
H14 H 0.4701 0.2430 1.2285 1.000 4 e ? calc Uiso 0.04600
B15 B 0.5799(3) 0.3430(2) 1.2148(3) 1.000 4 e ? d Uani 0.0375(7)
H15 H 0.6674 0.3208 1.2451 1.000 4 e ? calc Uiso 0.04500
B16 B 0.5261(3) 0.4025(2) 1.1069(2) 1.000 4 e ? d Uani 0.0337(7)
H16 H 0.5768 0.4193 1.0647 1.000 4 e ? calc Uiso 0.04000
B17 B 0.3144(2) 0.4099(2) 1.1211(2) 1.000 4 e ? d Uani 0.0297(6)
H17 H 0.2266 0.4320 1.0889 1.000 4 e ? calc Uiso 0.03600
B18 B 0.3685(3) 0.3493(2) 1.2290(2) 1.000 4 e ? d Uani 0.0332(7)
H18 H 0.3164 0.3315 1.2692 1.000 4 e ? calc Uiso 0.04000
B19 B 0.5213(2) 0.3595(2) 1.3065(2) 1.000 4 e ? d Uani 0.0319(7)
H19 H 0.5704 0.3486 1.3984 1.000 4 e ? calc Uiso 0.03800
B20 B 0.5614(3) 0.4253(2) 1.2452(2) 1.000 4 e ? d Uani 0.0341(7)
H20 H 0.6370 0.4577 1.2963 1.000 4 e ? calc Uiso 0.04100
B21 B 0.4336(2) 0.4565(1) 1.1314(2) 1.000 4 e ? d Uani 0.0288(6)
H21 H 0.4240 0.5093 1.1063 1.000 4 e ? calc Uiso 0.03500
B22 B 0.4306(3) 0.4297(2) 1.2547(2) 1.000 4 e ? d Uani 0.0319(7)
H22 H 0.4197 0.4649 1.3123 1.000 4 e ? calc Uiso 0.03800



loop_
_geom_bond_atom_site_symbol_1
_geom_bond_site_symmetry_1
_geom_bond_distance
_geom_bond_publ_flag
C1 C21 C1 C2
C1 B5 C1 B4
C1 B3 C1 B6
C2 C23 C2 B11
C2 B7 C2 B6
C2 B3 C11 C22
C11 C12 C11 B14
C11 C11' C11 B15
C11 B16 C11' C22'
C11' C12 C12 C40
C12 B21 C12 B17
C12 B16 C23 C24
C24 C25 C25 C26
C25 C38 C26 C27
C26 C31 C27 C28
C28 C29 C29 C30
C30 C31 C31 C32
C32 C33 C32 C39
C33 C34 C33 C38
C34 C35 C35 C36
C36 C37 C37 C38
C39 C40 B3 B8
B3 B4 B3 B7
B4 B5 B4 B8
B4 B9 B5 B10
B5 B6 B5 B9
B6 B10 B6 B11
B7 B12 B7 B11
B7 B8 B8 B9
B8 B12 B9 B12
B9 B10 B10 B11
B10 B12 B11 B12
B14 B18 B14 B19
B14 B15 B15 B16
B15 B20 B15 B19
B16 B20 B16 B21
B17 B22 B17 B21
B17 B18 B18 B19
B18 B22 B19 B22
B19 B20 B20 B21
B20 B22 B21 B22

loop_
_geom_angle_atom_site_symbol_1
_geom_angle_site_symmetry_1
C21 C1
C21 C1
C2 C1
C21 C1
C2 C1
B5 C1
C21 C1
C2 C1
B5 C1
B4 C1
C21 C1
C2 C1
B5 C1
B4 C1
B3 C1
C23 C2
C23 C2
C1 C2
C23 C2
C1 C2
B11 C2
C23 C2
C1 C2
B11 C2
B7 C2
C23 C2
C1 C2
B11 C2
B7 C2
B6 C2
C22 C11
C22 C11
C12 C11
C22 C11
C12 C11
B14 C11
C22 C11
C12 C11
B14 C11
C11' C11
C22 C11
C12 C11
B14 C11
C11' C11
B15 C11
C22' C11'
C22' C11'
C11 C11'
C40 C12
C40 C12
C11 C12
C40 C12
C11 C12
B21 C12
C40 C12
C11 C12
B21 C12
B17 C12
C40 C12
C11 C12
B21 C12
B17 C12
C11' C12
C24 C23
C23 C24
C26 C25
C26 C25
C38 C25
C25 C26
C25 C26
C27 C26
C28 C27
C27 C28
C30 C29
C29 C30
C32 C31
C32 C31
C30 C31
C33 C32
C33 C32
C31 C32
C32 C33
C32 C33
C34 C33
C35 C34
C34 C35
C37 C36
C36 C37
C25 C38
C25 C38
C37 C38
C40 C39
C39 C40
C2 B3
C2 B3
C1 B3
C2 B3
C1 B3
B8 B3
C2 B3
C1 B3
B8 B3
B4 B3
C1 B4
C1 B4
B5 B4
C1 B4
B5 B4
B3 B4
C1 B4
B5 B4
B3 B4
B8 B4
C1 B5
C1 B5
B4 B5
C1 B5
B4 B5
B10 B5
C1 B5
B4 B5
B10 B5
B6 B5
C2 B6
C2 B6
C1 B6
C2 B6
C1 B6
B10 B6
C2 B6
C1 B6
B10 B6
B5 B6
C2 B7
C2 B7
B12 B7
C2 B7
B12 B7
B11 B7
C2 B7
B12 B7
B11 B7
B8 B7
B3 B8
B3 B8
B4 B8
B3 B8
B4 B8
B9 B8
B3 B8
B4 B8
B9 B8
B7 B8
B12 B9
B12 B9
B8 B9
B12 B9
B8 B9
B4 B9
B12 B9
B8 B9
B4 B9
B10 B9
B6 B10
B6 B10
B5 B10
B6 B10
B5 B10
B11 B10
B6 B10
B5 B10
B11 B10
B9 B10
C2 B11
C2 B11
B6 B11
C2 B11
B6 B11
B12 B11
C2 B11
B6 B11
B12 B11
B7 B11
B7 B12
B7 B12
B9 B12
B7 B12
B9 B12
B11 B12
B7 B12
B9 B12
B11 B12
B8 B12
C11 B14
C11 B14
B18 B14
C11 B14
B18 B14
B19 B14
C11 B15
C11 B15
B16 B15
C11 B15
B16 B15
B20 B15
C11 B15
B16 B15
B20 B15
B19 B15
C12 B16
C12 B16
C11 B16
C12 B16
C11 B16
B20 B16
C12 B16
C11 B16
B20 B16
B15 B16
C12 B17
C12 B17
B22 B17
C12 B17
B22 B17
B21 B17
B14 B18
B14 B18
B17 B18
B14 B18
B17 B18
B19 B18
B15 B19
B15 B19
B14 B19
B15 B19
B14 B19
B22 B19
B15 B19
B14 B19
B22 B19
B20 B19
B16 B20
B16 B20
B15 B20
B16 B20
B15 B20
B21 B20
B16 B20
B15 B20
B21 B20
B19 B20
C12 B21
C12 B21
B22 B21
C12 B21
B22 B21
B20 B21
C12 B21
B22 B21
B20 B21
B17 B21
B17 B22
B17 B22
B21 B22
B17 B22
B21 B22
B19 B22
B17 B22
B21 B22
B19 B22
B18 B22
