# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_lxg
_database_code_depnum_ccdc_archive 'CCDC 1564212'
_audit_update_record             
;
2017-07-24 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_audit_creation_date             2017-07-18
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C23.5 H20 B0.5'
_chemical_formula_sum            'C23.50 H20 B0.50'
_chemical_formula_weight         307.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H B'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.3419(12)
_cell_length_b                   16.4056(15)
_cell_length_c                   20.936(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.537(11)
_cell_angle_gamma                90.00
_cell_volume                     3492.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8290
_cell_measurement_theta_min      4.0320
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9530
_diffrn_reflns_theta_full        29.35
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         3.18
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4070
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.8626
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -33.00   59.00   1.0000   26.2000
omega____ theta____ kappa____ phi______ frames
    -      -11.7947   77.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -99.00  -62.00   1.0000   26.2000
omega____ theta____ kappa____ phi______ frames
    -      -11.7947 -178.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00   62.00   1.0000   26.2000
omega____ theta____ kappa____ phi______ frames
    -      -11.7947   37.0000   30.0000 84
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0226908000
_diffrn_orient_matrix_UB_12      -0.0230715000
_diffrn_orient_matrix_UB_13      0.0243982000
_diffrn_orient_matrix_UB_21      0.0400647000
_diffrn_orient_matrix_UB_22      0.0235425000
_diffrn_orient_matrix_UB_23      0.0243339000
_diffrn_orient_matrix_UB_31      -0.0524106000
_diffrn_orient_matrix_UB_32      0.0279801000
_diffrn_orient_matrix_UB_33      -0.0003632000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1881
_reflns_number_total             4149
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1682
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1067P)²+2.4744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2768
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
C3 C 0.5448(3) 0.60152(16) 0.34014(13) 0.0508(7) Uani 1 1 d . . .
C2 C 0.6258(3) 0.56615(16) 0.39495(13) 0.0513(7) Uani 1 1 d . . .
C11 C 0.5792(3) 0.67443(17) 0.31259(14) 0.0566(8) Uani 1 1 d . . .
C6 C 0.4711(3) 0.45460(17) 0.39892(14) 0.0604(8) Uani 1 1 d . . .
C7 C 0.5916(3) 0.49289(17) 0.42412(14) 0.0573(8) Uani 1 1 d . . .
C4 C 0.4217(3) 0.55938(18) 0.31598(15) 0.0590(8) Uani 1 1 d . . .
H4 H 0.3650 0.5803 0.2801 0.071 Uiso 1 1 calc R . .
C5 C 0.3884(3) 0.49127(18) 0.34422(14) 0.0626(8) Uani 1 1 d . . .
H5 H 0.3083 0.4668 0.3276 0.075 Uiso 1 1 calc R . .
C16 C 0.5000 0.8133(2) 0.2500 0.0610(11) Uani 1 2 d S . .
C15 C 0.4173(3) 0.85711(18) 0.28404(15) 0.0673(9) Uani 1 1 d . . .
C1 C 0.7477(3) 0.60500(19) 0.42216(15) 0.0653(8) Uani 1 1 d . . .
C8 C 0.6761(4) 0.45943(19) 0.47868(15) 0.0672(9) Uani 1 1 d . . .
C12 C 0.6959(3) 0.7112(2) 0.34290(16) 0.0721(9) Uani 1 1 d . . .
H12 H 0.7189 0.7610 0.3271 0.087 Uiso 1 1 calc R . .
C13 C 0.7783(3) 0.6776(2) 0.39482(17) 0.0777(10) Uani 1 1 d . . .
H13 H 0.8565 0.7040 0.4120 0.093 Uiso 1 1 calc R . .
C17 C 0.4200(4) 0.9410(2) 0.28307(17) 0.0862(11) Uani 1 1 d . . .
H17 H 0.3652 0.9695 0.3058 0.103 Uiso 1 1 calc R . .
C21 C 0.3279(4) 0.8130(2) 0.32149(18) 0.0840(11) Uani 1 1 d . . .
H21 H 0.3306 0.7551 0.3104 0.101 Uiso 1 1 calc R . .
C26 C 0.6377(5) 0.3880(2) 0.50602(17) 0.0841(11) Uani 1 1 d . . .
H26 H 0.6928 0.3650 0.5415 0.101 Uiso 1 1 calc R . .
C24 C 0.4377(4) 0.3837(2) 0.42854(17) 0.0785(10) Uani 1 1 d . . .
H24 H 0.3584 0.3580 0.4123 0.094 Uiso 1 1 calc R . .
B14 B 0.5000 0.7170(3) 0.2500 0.0574(12) Uani 1 2 d S . .
C25 C 0.5197(5) 0.3510(2) 0.48135(19) 0.0920(13) Uani 1 1 d . . .
H25 H 0.4953 0.3036 0.5005 0.110 Uiso 1 1 calc R . .
C23 C 0.1843(4) 0.8406(3) 0.3034(2) 0.1113(15) Uani 1 1 d . . .
H23A H 0.1790 0.8983 0.3101 0.167 Uiso 1 1 calc R . .
H23B H 0.1325 0.8126 0.3302 0.167 Uiso 1 1 calc R . .
H23C H 0.1513 0.8281 0.2586 0.167 Uiso 1 1 calc R . .
C9 C 0.7962(4) 0.5000(3) 0.50315(18) 0.0860(11) Uani 1 1 d . . .
H9 H 0.8525 0.4781 0.5387 0.103 Uiso 1 1 calc R . .
C18 C 0.5000 0.9847(3) 0.2500 0.0985(19) Uani 1 2 d S . .
C10 C 0.8301(4) 0.5677(3) 0.47694(19) 0.0859(11) Uani 1 1 d . . .
H10 H 0.9098 0.5922 0.4944 0.103 Uiso 1 1 calc R . .
C22 C 0.3791(5) 0.8205(3) 0.3946(2) 0.1166(16) Uani 1 1 d . . .
H22A H 0.4659 0.7978 0.4050 0.175 Uiso 1 1 calc R . .
H22B H 0.3216 0.7915 0.4178 0.175 Uiso 1 1 calc R . .
H22C H 0.3818 0.8769 0.4069 0.175 Uiso 1 1 calc R . .
C19 C 0.5000 1.0775(3) 0.2500 0.171(4) Uani 1 2 d S . .
C20 C 0.5484(7) 1.1128(3) 0.3109(3) 0.166(3) Uani 1 1 d . . .
H20A H 0.4947 1.0961 0.3415 0.249 Uiso 1 1 calc R . .
H20B H 0.5461 1.1711 0.3070 0.249 Uiso 1 1 calc R . .
H20C H 0.6373 1.0953 0.3259 0.249 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
C3 C2 1.416(4) . ?
C3 C11 1.402(4) . ?
C3 C4 1.455(4) . ?
C2 C7 1.422(4) . ?
C2 C1 1.434(4) . ?
C11 C12 1.394(4) . ?
C11 B14 1.575(4) . ?
C6 C7 1.409(4) . ?
C6 C5 1.430(4) . ?
C6 C24 1.391(4) . ?
C7 C8 1.416(4) . ?
C4 C5 1.338(4) . ?
C16 C15 1.407(4) 2_655 ?
C16 C15 1.407(4) . ?
C16 B14 1.581(6) . ?
C15 C17 1.378(4) . ?
C15 C21 1.502(5) . ?
C1 C13 1.383(4) . ?
C1 C10 1.434(5) . ?
C8 C26 1.393(5) . ?
C8 C9 1.420(5) . ?
C12 C13 1.369(5) . ?
C17 C18 1.373(4) . ?
C21 C23 1.533(6) . ?
C21 C22 1.531(6) . ?
C26 C25 1.377(6) . ?
C24 C25 1.373(5) . ?
B14 C11 1.575(4) 2_655 ?
C9 C10 1.315(5) . ?
C18 C17 1.373(4) 2_655 ?
C18 C19 1.523(7) . ?
C19 C20 1.407(6) . ?
C19 C20 1.407(6) 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
C2 C3 C4 115.9(3) . . ?
C11 C3 C2 121.8(3) . . ?
C11 C3 C4 122.3(3) . . ?
C3 C2 C7 122.5(3) . . ?
C3 C2 C1 119.1(3) . . ?
C7 C2 C1 118.3(3) . . ?
C3 C11 B14 126.0(3) . . ?
C12 C11 C3 116.5(3) . . ?
C12 C11 B14 117.5(3) . . ?
C7 C6 C5 118.1(3) . . ?
C24 C6 C7 118.7(3) . . ?
C24 C6 C5 123.2(3) . . ?
C6 C7 C2 119.2(3) . . ?
C6 C7 C8 120.1(3) . . ?
C8 C7 C2 120.6(3) . . ?
C5 C4 C3 121.5(3) . . ?
C4 C5 C6 122.7(3) . . ?
C15 C16 C15 118.5(4) . 2_655 ?
C15 C16 B14 120.73(18) 2_655 . ?
C15 C16 B14 120.73(18) . . ?
C16 C15 C21 120.5(3) . . ?
C17 C15 C16 119.2(3) . . ?
C17 C15 C21 120.3(3) . . ?
C2 C1 C10 118.6(3) . . ?
C13 C1 C2 118.0(3) . . ?
C13 C1 C10 123.4(3) . . ?
C7 C8 C9 118.6(3) . . ?
C26 C8 C7 118.5(4) . . ?
C26 C8 C9 122.8(3) . . ?
C13 C12 C11 123.3(3) . . ?
C12 C13 C1 121.2(3) . . ?
C18 C17 C15 123.0(4) . . ?
C15 C21 C23 113.0(3) . . ?
C15 C21 C22 110.5(3) . . ?
C22 C21 C23 111.5(3) . . ?
C25 C26 C8 121.1(4) . . ?
C25 C24 C6 121.2(4) . . ?
C11 B14 C11 127.4(4) . 2_655 ?
C11 B14 C16 116.28(18) 2_655 . ?
C11 B14 C16 116.29(18) . . ?
C24 C25 C26 120.3(4) . . ?
C10 C9 C8 121.9(3) . . ?
C17 C18 C17 117.2(5) . 2_655 ?
C17 C18 C19 121.4(2) . . ?
C17 C18 C19 121.4(2) 2_655 . ?
C9 C10 C1 122.0(4) . . ?
C20 C19 C18 114.3(3) 2_655 . ?
C20 C19 C18 114.3(3) . . ?
C20 C19 C20 131.4(7) . 2_655 ?

