# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1048027'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H33 B11'
_chemical_formula_sum            'C20 H33 B11'
_chemical_formula_weight         392.37

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   9.1171(8)
_cell_length_b                   19.3834(13)
_cell_length_c                   13.2464(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2340.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5460
_cell_measurement_theta_min      8.084
_cell_measurement_theta_max      142.631

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9585
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS Incoatec Microfocus'
_diffrn_radiation_monochromator  'Quazar Montel multilayer optic Montel200'
_diffrn_measurement_device_type  'Bruker AXS X8 Prospector Ultra with APEX II'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10855
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.04
_diffrn_reflns_theta_max         71.68
_reflns_number_total             2331
_reflns_number_gt                2238
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX 2, Bruker AXS'
_computing_cell_refinement       'APEX 2, Bruker AXS'
_computing_data_reduction        'APEX 2, Bruker AXS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0684P)²+0.2853P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2331
_refine_ls_number_parameters     330
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_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 0.6823(2) 0.86279(9) 0.34799(15) 0.0180(4) Uani 1 1 d . . .
C2 C 0.7935(2) 0.82861(10) 0.40246(15) 0.0198(4) Uani 1 1 d . . .
C3 C 0.7674(2) 0.80759(10) 0.50216(16) 0.0218(4) Uani 1 1 d . . .
H3A H 0.8431 0.7841 0.5375 0.026 Uiso 1 1 calc R . .
C4 C 0.6359(2) 0.81978(9) 0.55101(16) 0.0221(4) Uani 1 1 d . . .
C5 C 0.5277(2) 0.85515(9) 0.49806(16) 0.0213(4) Uani 1 1 d . . .
H5A H 0.4374 0.8652 0.5307 0.026 Uiso 1 1 calc R . .
C6 C 0.5483(2) 0.87623(9) 0.39808(16) 0.0192(4) Uani 1 1 d . . .
C7 C 0.9436(2) 0.81072(10) 0.36041(17) 0.0227(4) Uani 1 1 d . . .
H7A H 1.0196 0.8328 0.4016 0.034 Uiso 1 1 calc R . .
H7B H 0.9510 0.8273 0.2907 0.034 Uiso 1 1 calc R . .
H7C H 0.9571 0.7606 0.3617 0.034 Uiso 1 1 calc R . .
C8 C 0.6086(3) 0.79613(12) 0.65798(17) 0.0294(5) Uani 1 1 d . . .
H8A H 0.6987 0.7761 0.6857 0.044 Uiso 1 1 calc R . .
H8B H 0.5307 0.7613 0.6583 0.044 Uiso 1 1 calc R . .
H8C H 0.5786 0.8356 0.6993 0.044 Uiso 1 1 calc R . .
C9 C 0.4244(2) 0.91446(10) 0.34750(16) 0.0232(4) Uani 1 1 d . . .
H9A H 0.3404 0.9169 0.3935 0.035 Uiso 1 1 calc R . .
H9B H 0.3958 0.8901 0.2858 0.035 Uiso 1 1 calc R . .
H9C H 0.4566 0.9613 0.3304 0.035 Uiso 1 1 calc R . .
C10 C 0.6116(2) 0.85026(9) 0.14343(15) 0.0183(4) Uani 1 1 d . . .
C11 C 0.6429(2) 0.77832(10) 0.12754(15) 0.0190(4) Uani 1 1 d . . .
C12 C 0.5820(2) 0.74323(10) 0.04609(16) 0.0198(4) Uani 1 1 d . . .
H12A H 0.6083 0.6963 0.0357 0.024 Uiso 1 1 calc R . .
C13 C 0.4845(2) 0.77380(10) -0.02053(16) 0.0212(4) Uani 1 1 d . . .
C14 C 0.4490(2) 0.84273(10) -0.00363(16) 0.0206(4) Uani 1 1 d . . .
H14A H 0.3812 0.8647 -0.0475 0.025 Uiso 1 1 calc R . .
C15 C 0.5096(2) 0.88041(10) 0.07540(15) 0.0191(4) Uani 1 1 d . . .
C16 C 0.7429(2) 0.73633(10) 0.19461(16) 0.0213(4) Uani 1 1 d . . .
H16A H 0.7335 0.6873 0.1775 0.032 Uiso 1 1 calc R . .
H16B H 0.7153 0.7433 0.2654 0.032 Uiso 1 1 calc R . .
H16C H 0.8446 0.7511 0.1845 0.032 Uiso 1 1 calc R . .
C17 C 0.4150(3) 0.73317(11) -0.10497(18) 0.0273(5) Uani 1 1 d . . .
H17A H 0.4918 0.7150 -0.1494 0.041 Uiso 1 1 calc R . .
H17B H 0.3497 0.7633 -0.1438 0.041 Uiso 1 1 calc R . .
H17C H 0.3584 0.6948 -0.0766 0.041 Uiso 1 1 calc R . .
C18 C 0.4490(2) 0.95303(10) 0.08593(16) 0.0219(4) Uani 1 1 d . . .
H18A H 0.5002 0.9838 0.0391 0.033 Uiso 1 1 calc R . .
H18B H 0.4637 0.9692 0.1553 0.033 Uiso 1 1 calc R . .
H18C H 0.3439 0.9529 0.0703 0.033 Uiso 1 1 calc R . .
C19 C 0.7783(2) 0.96113(10) 0.21551(15) 0.0181(4) Uani 1 1 d . . .
C20 C 0.9266(2) 0.96958(10) 0.28946(16) 0.0194(4) Uani 1 1 d . . .
H20 H 0.942(3) 0.9346(12) 0.3416(18) 0.014(5) Uiso 1 1 d . . .
B1 B 0.6881(2) 0.88933(10) 0.23406(17) 0.0179(4) Uani 1 1 d . . .
B2 B 0.7836(3) 1.02290(11) 0.31239(17) 0.0204(5) Uani 1 1 d . . .
H2 H 0.718(3) 1.0119(12) 0.374(2) 0.018(6) Uiso 1 1 d . . .
B3 B 0.9700(3) 1.05214(12) 0.31834(18) 0.0218(5) Uani 1 1 d . . .
H3 H 1.020(3) 1.0617(15) 0.389(2) 0.033(7) Uiso 1 1 d . . .
B4 B 1.0718(3) 1.00406(12) 0.22800(19) 0.0222(5) Uani 1 1 d . . .
H4 H 1.182(3) 0.9859(14) 0.247(2) 0.034(7) Uiso 1 1 d . . .
B5 B 0.9500(3) 0.94618(12) 0.16468(18) 0.0206(5) Uani 1 1 d . . .
H5 H 0.980(3) 0.8964(14) 0.148(2) 0.034(7) Uiso 1 1 d . . .
B6 B 0.8174(3) 0.99618(11) 0.09885(18) 0.0198(4) Uani 1 1 d . . .
H6 H 0.766(3) 0.9739(13) 0.034(2) 0.025(6) Uiso 1 1 d . . .
B7 B 0.7148(3) 1.04368(11) 0.19035(18) 0.0196(4) Uani 1 1 d . . .
H7 H 0.605(3) 1.0534(13) 0.183(2) 0.022(6) Uiso 1 1 d . . .
B8 B 0.8365(3) 1.10118(11) 0.25332(19) 0.0215(5) Uani 1 1 d . . .
H8 H 0.792(3) 1.1513(12) 0.283(2) 0.023(6) Uiso 1 1 d . . .
B9 B 1.0160(3) 1.08966(12) 0.2001(2) 0.0221(5) Uani 1 1 d . . .
H9 H 1.091(3) 1.1311(12) 0.1956(19) 0.017(6) Uiso 1 1 d . . .
B10 B 1.0040(3) 1.02435(12) 0.10492(19) 0.0223(5) Uani 1 1 d . . .
H10 H 1.073(3) 1.0226(13) 0.041(2) 0.026(6) Uiso 1 1 d . . .
B11 B 0.8581(3) 1.08493(11) 0.12068(18) 0.0212(5) Uani 1 1 d . . .
H11 H 0.833(3) 1.1246(14) 0.064(2) 0.031(7) 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
C1 C2 1.410(3) . ?
C1 C6 1.414(3) . ?
C1 B1 1.595(3) . ?
C2 C3 1.402(3) . ?
C2 C7 1.517(3) . ?
C3 C4 1.383(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.392(3) . ?
C4 C8 1.510(3) . ?
C5 C6 1.399(3) . ?
C5 H5A 0.9500 . ?
C6 C9 1.508(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.421(3) . ?
C10 C11 1.439(3) . ?
C10 B1 1.581(3) . ?
C11 C12 1.391(3) . ?
C11 C16 1.511(3) . ?
C12 C13 1.386(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(3) . ?
C13 C17 1.508(3) . ?
C14 C15 1.391(3) . ?
C14 H14A 0.9500 . ?
C15 C18 1.519(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 B1 1.635(3) . ?
C19 C20 1.677(3) . ?
C19 B6 1.725(3) . ?
C19 B5 1.728(3) . ?
C19 B7 1.734(3) . ?
C19 B2 1.756(3) . ?
C20 B2 1.691(3) . ?
C20 B4 1.692(3) . ?
C20 B3 1.692(3) . ?
C20 B5 1.727(3) . ?
C20 H20 0.98(2) . ?
B2 B8 1.774(3) . ?
B2 B7 1.780(3) . ?
B2 B3 1.793(3) . ?
B2 H2 1.04(3) . ?
B3 B8 1.768(3) . ?
B3 B9 1.777(3) . ?
B3 B4 1.779(3) . ?
B3 H3 1.06(3) . ?
B4 B9 1.775(3) . ?
B4 B10 1.787(4) . ?
B4 B5 1.788(3) . ?
B4 H4 1.09(3) . ?
B5 B6 1.778(3) . ?
B5 B10 1.779(3) . ?
B5 H5 1.03(3) . ?
B6 B11 1.783(3) . ?
B6 B7 1.786(3) . ?
B6 B10 1.789(3) . ?
B6 H6 1.07(3) . ?
B7 B8 1.780(3) . ?
B7 B11 1.788(3) . ?
B7 H7 1.02(3) . ?
B8 B9 1.795(3) . ?
B8 B11 1.796(4) . ?
B8 H8 1.12(2) . ?
B9 B11 1.785(3) . ?
B9 B10 1.790(3) . ?
B9 H9 1.06(2) . ?
B10 B11 1.787(3) . ?
B10 H10 1.05(3) . ?
B11 H11 1.09(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
C2 C1 C6 117.88(18) . . ?
C2 C1 B1 127.70(18) . . ?
C6 C1 B1 114.42(17) . . ?
C3 C2 C1 119.77(19) . . ?
C3 C2 C7 115.60(18) . . ?
C1 C2 C7 124.62(18) . . ?
C4 C3 C2 122.54(19) . . ?
C4 C3 H3A 118.7 . . ?
C2 C3 H3A 118.7 . . ?
C3 C4 C5 117.6(2) . . ?
C3 C4 C8 122.0(2) . . ?
C5 C4 C8 120.4(2) . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 C1 120.45(19) . . ?
C5 C6 C9 117.61(19) . . ?
C1 C6 C9 121.93(18) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 115.84(18) . . ?
C15 C10 B1 124.97(17) . . ?
C11 C10 B1 119.18(17) . . ?
C12 C11 C10 120.54(18) . . ?
C12 C11 C16 115.69(16) . . ?
C10 C11 C16 123.77(18) . . ?
C13 C12 C11 122.74(17) . . ?
C13 C12 H12A 118.6 . . ?
C11 C12 H12A 118.6 . . ?
C12 C13 C14 117.19(19) . . ?
C12 C13 C17 121.24(17) . . ?
C14 C13 C17 121.52(19) . . ?
C15 C14 C13 122.17(19) . . ?
C15 C14 H14A 118.9 . . ?
C13 C14 H14A 118.9 . . ?
C14 C15 C10 121.42(18) . . ?
C14 C15 C18 114.29(18) . . ?
C10 C15 C18 124.15(18) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
B1 C19 C20 113.62(15) . . ?
B1 C19 B6 125.01(16) . . ?
C20 C19 B6 108.55(15) . . ?
B1 C19 B5 111.80(15) . . ?
C20 C19 B5 60.93(13) . . ?
B6 C19 B5 61.96(13) . . ?
B1 C19 B7 130.27(16) . . ?
C20 C19 B7 106.92(15) . . ?
B6 C19 B7 62.18(12) . . ?
B5 C19 B7 112.46(15) . . ?
B1 C19 B2 118.97(16) . . ?
C20 C19 B2 58.96(12) . . ?
B6 C19 B2 112.36(14) . . ?
B5 C19 B2 111.98(15) . . ?
B7 C19 B2 61.34(13) . . ?
C19 C20 B2 62.83(12) . . ?
C19 C20 B4 112.85(16) . . ?
B2 C20 B4 116.64(16) . . ?
C19 C20 B3 114.38(15) . . ?
B2 C20 B3 64.00(13) . . ?
B4 C20 B3 63.41(14) . . ?
C19 C20 B5 60.99(13) . . ?
B2 C20 B5 115.32(16) . . ?
B4 C20 B5 63.04(14) . . ?
B3 C20 B5 115.84(16) . . ?
C19 C20 H20 117.2(13) . . ?
B2 C20 H20 113.9(14) . . ?
B4 C20 H20 120.3(14) . . ?
B3 C20 H20 117.6(13) . . ?
B5 C20 H20 118.4(14) . . ?
C10 B1 C1 123.30(16) . . ?
C10 B1 C19 121.01(17) . . ?
C1 B1 C19 115.68(16) . . ?
C20 B2 C19 58.21(12) . . ?
C20 B2 B8 103.53(16) . . ?
C19 B2 B8 105.57(16) . . ?
C20 B2 B7 104.28(15) . . ?
C19 B2 B7 58.72(12) . . ?
B8 B2 B7 60.11(13) . . ?
C20 B2 B3 58.04(12) . . ?
C19 B2 B3 105.89(15) . . ?
B8 B2 B3 59.42(13) . . ?
B7 B2 B3 107.59(16) . . ?
C20 B2 H2 117.3(13) . . ?
C19 B2 H2 115.0(13) . . ?
B8 B2 H2 133.0(13) . . ?
B7 B2 H2 124.3(14) . . ?
B3 B2 H2 125.1(14) . . ?
C20 B3 B8 103.74(15) . . ?
C20 B3 B9 104.06(16) . . ?
B8 B3 B9 60.85(14) . . ?
C20 B3 B4 58.30(13) . . ?
B8 B3 B4 108.26(17) . . ?
B9 B3 B4 59.88(13) . . ?
C20 B3 B2 57.96(12) . . ?
B8 B3 B2 59.76(13) . . ?
B9 B3 B2 108.32(16) . . ?
B4 B3 B2 107.44(16) . . ?
C20 B3 H3 117.8(16) . . ?
B8 B3 H3 129.3(16) . . ?
B9 B3 H3 127.4(16) . . ?
B4 B3 H3 117.6(16) . . ?
B2 B3 H3 120.1(16) . . ?
C20 B4 B9 104.17(16) . . ?
C20 B4 B3 58.30(12) . . ?
B9 B4 B3 60.02(14) . . ?
C20 B4 B10 104.78(17) . . ?
B9 B4 B10 60.34(14) . . ?
B3 B4 B10 108.54(17) . . ?
C20 B4 B5 59.44(13) . . ?
B9 B4 B5 108.10(16) . . ?
B3 B4 B5 108.66(16) . . ?
B10 B4 B5 59.68(13) . . ?
C20 B4 H4 118.4(15) . . ?
B9 B4 H4 127.9(14) . . ?
B3 B4 H4 119.3(16) . . ?
B10 B4 H4 127.1(17) . . ?
B5 B4 H4 118.5(15) . . ?
C20 B5 C19 58.07(12) . . ?
C20 B5 B6 104.01(16) . . ?
C19 B5 B6 58.94(12) . . ?
C20 B5 B10 103.67(16) . . ?
C19 B5 B10 106.34(15) . . ?
B6 B5 B10 60.38(13) . . ?
C20 B5 B4 57.52(12) . . ?
C19 B5 B4 105.94(16) . . ?
B6 B5 B4 108.09(16) . . ?
B10 B5 B4 60.14(14) . . ?
C20 B5 H5 119.4(17) . . ?
C19 B5 H5 119.0(16) . . ?
B6 B5 H5 125.8(17) . . ?
B10 B5 H5 128.8(17) . . ?
B4 B5 H5 121.8(17) . . ?
C19 B6 B5 59.10(12) . . ?
C19 B6 B11 106.11(15) . . ?
B5 B6 B11 107.76(16) . . ?
C19 B6 B7 59.14(12) . . ?
B5 B6 B7 107.70(16) . . ?
B11 B6 B7 60.11(13) . . ?
C19 B6 B10 106.05(16) . . ?
B5 B6 B10 59.84(13) . . ?
B11 B6 B10 60.04(13) . . ?
B7 B6 B10 108.07(16) . . ?
C19 B6 H6 118.3(14) . . ?
B5 B6 H6 118.1(14) . . ?
B11 B6 H6 127.5(14) . . ?
B7 B6 H6 121.9(15) . . ?
B10 B6 H6 124.8(15) . . ?
C19 B7 B8 106.25(16) . . ?
C19 B7 B2 59.94(12) . . ?
B8 B7 B2 59.78(13) . . ?
C19 B7 B6 58.68(12) . . ?
B8 B7 B6 108.33(16) . . ?
B2 B7 B6 108.37(16) . . ?
C19 B7 B11 105.56(15) . . ?
B8 B7 B11 60.44(13) . . ?
B2 B7 B11 108.23(16) . . ?
B6 B7 B11 59.86(12) . . ?
C19 B7 H7 121.0(14) . . ?
B8 B7 H7 122.4(14) . . ?
B2 B7 H7 118.0(15) . . ?
B6 B7 H7 123.1(15) . . ?
B11 B7 H7 125.8(15) . . ?
B3 B8 B2 60.81(13) . . ?
B3 B8 B7 108.69(15) . . ?
B2 B8 B7 60.11(12) . . ?
B3 B8 B9 59.82(14) . . ?
B2 B8 B9 108.33(16) . . ?
B7 B8 B9 107.82(16) . . ?
B3 B8 B11 107.88(17) . . ?
B2 B8 B11 108.14(15) . . ?
B7 B8 B11 59.99(13) . . ?
B9 B8 B11 59.62(14) . . ?
B3 B8 H8 123.0(14) . . ?
B2 B8 H8 119.1(13) . . ?
B7 B8 H8 118.6(14) . . ?
B9 B8 H8 125.1(13) . . ?
B11 B8 H8 122.2(14) . . ?
B4 B9 B3 60.10(14) . . ?
B4 B9 B11 107.83(16) . . ?
B3 B9 B11 107.94(16) . . ?
B4 B9 B10 60.19(13) . . ?
B3 B9 B10 108.49(16) . . ?
B11 B9 B10 59.98(14) . . ?
B4 B9 B8 107.23(16) . . ?
B3 B9 B8 59.32(13) . . ?
B11 B9 B8 60.20(13) . . ?
B10 B9 B8 108.01(16) . . ?
B4 B9 H9 122.3(13) . . ?
B3 B9 H9 120.8(14) . . ?
B11 B9 H9 122.0(13) . . ?
B10 B9 H9 122.4(14) . . ?
B8 B9 H9 121.3(13) . . ?
B5 B10 B11 107.54(16) . . ?
B5 B10 B4 60.17(14) . . ?
B11 B10 B4 107.19(17) . . ?
B5 B10 B6 59.77(13) . . ?
B11 B10 B6 59.83(13) . . ?
B4 B10 B6 107.63(17) . . ?
B5 B10 B9 107.80(17) . . ?
B11 B10 B9 59.88(13) . . ?
B4 B10 B9 59.48(14) . . ?
B6 B10 B9 107.77(17) . . ?
B5 B10 H10 119.6(14) . . ?
B11 B10 H10 124.1(15) . . ?
B4 B10 H10 121.1(16) . . ?
B6 B10 H10 121.5(16) . . ?
B9 B10 H10 123.4(15) . . ?
B6 B11 B9 108.22(16) . . ?
B6 B11 B10 60.13(13) . . ?
B9 B11 B10 60.14(14) . . ?
B6 B11 B7 60.03(12) . . ?
B9 B11 B7 107.92(16) . . ?
B10 B11 B7 108.08(15) . . ?
B6 B11 B8 107.76(15) . . ?
B9 B11 B8 60.18(14) . . ?
B10 B11 B8 108.12(17) . . ?
B7 B11 B8 59.57(13) . . ?
B6 B11 H11 121.6(15) . . ?
B9 B11 H11 122.2(15) . . ?
B10 B11 H11 122.4(15) . . ?
B7 B11 H11 121.0(16) . . ?
B8 B11 H11 121.4(15) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        71.68
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.038
####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1048028'
_audit_update_record             
;
2015-02-06 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H37 B11'
_chemical_formula_sum            'C26 H37 B11'
_chemical_formula_weight         468.47

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.6527(5)
_cell_length_b                   13.7958(7)
_cell_length_c                   20.2585(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2697.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      3.877
_cell_measurement_theta_max      69.554

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9060
_exptl_absorpt_correction_T_max  0.9457
_exptl_absorpt_process_details   
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS Incoatec Microfocus'
_diffrn_radiation_monochromator  'Quazar Montel multilayer optic Montel200'
_diffrn_measurement_device_type  'Bruker AXS X8 Prospector Ultra with APEX II'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17835
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.88
_diffrn_reflns_theta_max         69.87
_reflns_number_total             2858
_reflns_number_gt                2816
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX 2, Bruker AXS'
_computing_cell_refinement       'APEX 2, Bruker AXS'
_computing_data_reduction        'APEX 2, Bruker AXS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Hydrogens bonded to boron were refined isotropically.

 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)+(0.0604P)²+0.3458P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_number_reflns         2858
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
B1 B 0.96729(17) 0.54513(11) 0.48280(8) 0.0170(3) Uani 1 1 d . . .
H1 H 0.9611(18) 0.6144(13) 0.5080(8) 0.016(4) Uiso 1 1 d . . .
B2 B 0.94782(17) 0.53252(12) 0.39558(8) 0.0173(3) Uani 1 1 d . . .
H2 H 0.9284(19) 0.5965(14) 0.3687(9) 0.024(5) Uiso 1 1 d . . .
B3 B 0.85766(18) 0.42252(12) 0.38105(8) 0.0187(3) Uani 1 1 d . . .
H3 H 0.781(2) 0.4160(14) 0.3419(10) 0.031(5) Uiso 1 1 d . . .
B4 B 0.81976(18) 0.37120(12) 0.45976(8) 0.0176(3) Uani 1 1 d . . .
H4 H 0.7238(19) 0.3353(13) 0.4723(9) 0.023(4) Uiso 1 1 d . . .
B5 B 0.97998(18) 0.34007(12) 0.49789(8) 0.0194(3) Uani 1 1 d . . .
H5 H 0.9779(19) 0.2853(12) 0.5354(8) 0.020(4) Uiso 1 1 d . . .
B6 B 1.07269(17) 0.44903(12) 0.51178(8) 0.0185(3) Uani 1 1 d . . .
H6 H 1.126(2) 0.4602(13) 0.5587(9) 0.025(5) Uiso 1 1 d . . .
B7 B 1.10782(18) 0.50335(12) 0.43434(8) 0.0187(3) Uani 1 1 d . . .
H7 H 1.198(2) 0.5453(13) 0.4278(9) 0.027(5) Uiso 1 1 d . . .
B8 B 1.04043(18) 0.42589(12) 0.37171(8) 0.0200(3) Uani 1 1 d . . .
H8 H 1.083(2) 0.4189(13) 0.3232(9) 0.025(5) Uiso 1 1 d . . .
B9 B 0.95873(19) 0.32508(12) 0.41148(8) 0.0206(3) Uani 1 1 d . . .
H9 H 0.953(2) 0.2522(14) 0.3890(9) 0.032(5) Uiso 1 1 d . . .
B10 B 1.11538(18) 0.37481(12) 0.44369(9) 0.0210(3) Uani 1 1 d . . .
H10 H 1.215(2) 0.3364(13) 0.4448(9) 0.027(5) Uiso 1 1 d . . .
B11 B 0.67971(17) 0.56213(11) 0.44865(8) 0.0172(3) Uani 1 1 d . . .
C1 C 0.81859(15) 0.49504(10) 0.44728(7) 0.0157(3) Uani 1 1 d . . .
C2 C 0.89567(15) 0.44472(10) 0.51822(7) 0.0165(3) Uani 1 1 d . . .
C3 C 0.83117(14) 0.45159(10) 0.58569(7) 0.0173(3) Uani 1 1 d . . .
C4 C 0.74799(16) 0.37644(11) 0.60861(7) 0.0221(3) Uani 1 1 d . . .
H4A H 0.7263 0.3237 0.5802 0.026 Uiso 1 1 calc R . .
C5 C 0.69653(18) 0.37777(12) 0.67235(8) 0.0262(3) Uani 1 1 d . . .
H5A H 0.6400 0.3260 0.6876 0.031 Uiso 1 1 calc R . .
C6 C 0.72740(17) 0.45457(12) 0.71411(7) 0.0253(3) Uani 1 1 d . . .
H6A H 0.6916 0.4558 0.7578 0.030 Uiso 1 1 calc R . .
C7 C 0.81050(16) 0.52908(11) 0.69170(7) 0.0225(3) Uani 1 1 d . . .
H7A H 0.8319 0.5817 0.7202 0.027 Uiso 1 1 calc R . .
C8 C 0.86297(15) 0.52793(10) 0.62803(7) 0.0199(3) Uani 1 1 d . . .
H8A H 0.9207 0.5793 0.6133 0.024 Uiso 1 1 calc R . .
C9 C 0.64127(15) 0.61610(10) 0.51554(7) 0.0170(3) Uani 1 1 d . . .
C10 C 0.53575(15) 0.56994(10) 0.55308(7) 0.0184(3) Uani 1 1 d . . .
C11 C 0.49782(16) 0.60519(11) 0.61441(7) 0.0209(3) Uani 1 1 d . . .
H11 H 0.4277 0.5725 0.6386 0.025 Uiso 1 1 calc R . .
C12 C 0.55927(17) 0.68705(11) 0.64167(7) 0.0213(3) Uani 1 1 d . . .
C13 C 0.65998(16) 0.73329(10) 0.60472(7) 0.0209(3) Uani 1 1 d . . .
H13 H 0.7020 0.7900 0.6222 0.025 Uiso 1 1 calc R . .
C14 C 0.70253(15) 0.70015(10) 0.54284(7) 0.0186(3) Uani 1 1 d . . .
C15 C 0.46422(16) 0.48002(11) 0.52830(8) 0.0227(3) Uani 1 1 d . . .
H15A H 0.3990 0.4568 0.5618 0.034 Uiso 1 1 calc R . .
H15B H 0.5333 0.4297 0.5194 0.034 Uiso 1 1 calc R . .
H15C H 0.4138 0.4951 0.4876 0.034 Uiso 1 1 calc R . .
C16 C 0.5216(2) 0.72188(12) 0.70975(7) 0.0289(4) Uani 1 1 d . . .
H16A H 0.5732 0.6844 0.7427 0.043 Uiso 1 1 calc R . .
H16B H 0.4220 0.7132 0.7169 0.043 Uiso 1 1 calc R . .
H16C H 0.5452 0.7907 0.7140 0.043 Uiso 1 1 calc R . .
C17 C 0.81382(16) 0.76139(11) 0.51083(8) 0.0225(3) Uani 1 1 d . . .
H17A H 0.7744 0.8239 0.4976 0.034 Uiso 1 1 calc R . .
H17B H 0.8499 0.7278 0.4718 0.034 Uiso 1 1 calc R . .
H17C H 0.8893 0.7722 0.5423 0.034 Uiso 1 1 calc R . .
C18 C 0.58750(15) 0.57203(11) 0.38323(7) 0.0206(3) Uani 1 1 d . . .
C19 C 0.57415(17) 0.66482(12) 0.35297(8) 0.0249(3) Uani 1 1 d . . .
C20 C 0.49003(19) 0.67778(13) 0.29806(8) 0.0312(4) Uani 1 1 d . . .
H20 H 0.4850 0.7403 0.2785 0.037 Uiso 1 1 calc R . .
C21 C 0.41332(19) 0.60334(15) 0.27078(8) 0.0344(4) Uani 1 1 d . . .
C22 C 0.42409(18) 0.51360(14) 0.30013(8) 0.0303(4) Uani 1 1 d . . .
H22 H 0.3705 0.4617 0.2829 0.036 Uiso 1 1 calc R . .
C23 C 0.51035(16) 0.49543(12) 0.35424(7) 0.0241(3) Uani 1 1 d . . .
C24 C 0.65142(19) 0.75231(11) 0.37672(8) 0.0289(4) Uani 1 1 d . . .
H24A H 0.6317 0.8073 0.3476 0.043 Uiso 1 1 calc R . .
H24B H 0.7511 0.7388 0.3764 0.043 Uiso 1 1 calc R . .
H24C H 0.6220 0.7681 0.4218 0.043 Uiso 1 1 calc R . .
C25 C 0.3244(2) 0.61926(19) 0.21019(9) 0.0522(6) Uani 1 1 d . . .
H25A H 0.3811 0.6110 0.1704 0.078 Uiso 1 1 calc R . .
H25B H 0.2861 0.6850 0.2111 0.078 Uiso 1 1 calc R . .
H25C H 0.2485 0.5721 0.2098 0.078 Uiso 1 1 calc R . .
C26 C 0.50939(17) 0.39169(12) 0.37740(8) 0.0267(3) Uani 1 1 d . . .
H26A H 0.4146 0.3728 0.3891 0.040 Uiso 1 1 calc R . .
H26B H 0.5694 0.3852 0.4162 0.040 Uiso 1 1 calc R . .
H26C H 0.5435 0.3496 0.3420 0.040 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
B1 C2 1.706(2) . ?
B1 C1 1.748(2) . ?
B1 B6 1.771(2) . ?
B1 B7 1.771(2) . ?
B1 B2 1.785(2) . ?
B1 H1 1.086(17) . ?
B2 C1 1.709(2) . ?
B2 B7 1.779(2) . ?
B2 B3 1.774(2) . ?
B2 B8 1.788(2) . ?
B2 H2 1.054(18) . ?
B3 C1 1.716(2) . ?
B3 B9 1.772(2) . ?
B3 B8 1.775(2) . ?
B3 B4 1.783(2) . ?
B3 H3 1.09(2) . ?
B4 C2 1.723(2) . ?
B4 C1 1.727(2) . ?
B4 B9 1.778(2) . ?
B4 B5 1.781(2) . ?
B4 H4 1.081(19) . ?
B5 C2 1.708(2) . ?
B5 B9 1.775(2) . ?
B5 B10 1.773(2) . ?
B5 B6 1.772(2) . ?
B5 H5 1.071(17) . ?
B6 C2 1.715(2) . ?
B6 B10 1.767(2) . ?
B6 B7 1.771(2) . ?
B6 H6 1.093(18) . ?
B7 B8 1.782(2) . ?
B7 B10 1.785(2) . ?
B7 H7 1.06(2) . ?
B8 B10 1.774(2) . ?
B8 B9 1.790(2) . ?
B8 H8 1.070(19) . ?
B9 B10 1.784(3) . ?
B9 H9 1.10(2) . ?
B10 H10 1.10(2) . ?
B11 C9 1.590(2) . ?
B11 C18 1.602(2) . ?
B11 C1 1.629(2) . ?
C1 C2 1.7609(19) . ?
C2 C3 1.5049(19) . ?
C3 C4 1.391(2) . ?
C3 C8 1.393(2) . ?
C4 C5 1.384(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.381(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.386(2) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C14 1.414(2) . ?
C9 C10 1.422(2) . ?
C10 C11 1.383(2) . ?
C10 C15 1.506(2) . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(2) . ?
C12 C16 1.505(2) . ?
C13 C14 1.396(2) . ?
C13 H13 0.9500 . ?
C14 C17 1.513(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.425(2) . ?
C18 C23 1.420(2) . ?
C19 C20 1.389(2) . ?
C19 C24 1.498(2) . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(3) . ?
C21 C25 1.514(2) . ?
C22 C23 1.399(2) . ?
C22 H22 0.9500 . ?
C23 C26 1.506(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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 B1 C1 61.28(9) . . ?
C2 B1 B6 59.05(8) . . ?
C1 B1 B6 108.19(11) . . ?
C2 B1 B7 106.21(11) . . ?
C1 B1 B7 105.78(11) . . ?
B6 B1 B7 60.01(9) . . ?
C2 B1 B2 107.12(11) . . ?
C1 B1 B2 57.83(9) . . ?
B6 B1 B2 108.39(11) . . ?
B7 B1 B2 60.01(9) . . ?
C2 B1 H1 119.6(9) . . ?
C1 B1 H1 119.8(9) . . ?
B6 B1 H1 122.3(9) . . ?
B7 B1 H1 126.2(9) . . ?
B2 B1 H1 123.1(9) . . ?
C1 B2 B7 107.15(11) . . ?
C1 B2 B3 58.99(9) . . ?
B7 B2 B3 107.80(11) . . ?
C1 B2 B1 59.98(9) . . ?
B7 B2 B1 59.59(9) . . ?
B3 B2 B1 107.41(11) . . ?
C1 B2 B8 106.37(11) . . ?
B7 B2 B8 59.94(9) . . ?
B3 B2 B8 59.77(9) . . ?
B1 B2 B8 107.17(12) . . ?
C1 B2 H2 116.1(10) . . ?
B7 B2 H2 124.9(10) . . ?
B3 B2 H2 122.9(10) . . ?
B1 B2 H2 116.6(10) . . ?
B8 B2 H2 129.7(10) . . ?
C1 B3 B9 106.94(11) . . ?
C1 B3 B8 106.66(12) . . ?
B9 B3 B8 60.64(10) . . ?
C1 B3 B2 58.62(9) . . ?
B9 B3 B2 108.74(12) . . ?
B8 B3 B2 60.51(10) . . ?
C1 B3 B4 59.13(8) . . ?
B9 B3 B4 60.03(9) . . ?
B8 B3 B4 108.05(12) . . ?
B2 B3 B4 106.98(11) . . ?
C1 B3 H3 118.1(10) . . ?
B9 B3 H3 124.4(10) . . ?
B8 B3 H3 126.7(11) . . ?
B2 B3 H3 121.6(10) . . ?
B4 B3 H3 118.8(11) . . ?
C2 B4 C1 61.38(8) . . ?
C2 B4 B9 105.54(11) . . ?
C1 B4 B9 106.16(11) . . ?
C2 B4 B5 58.31(9) . . ?
C1 B4 B5 107.92(12) . . ?
B9 B4 B5 59.81(10) . . ?
C2 B4 B3 107.08(11) . . ?
C1 B4 B3 58.50(9) . . ?
B9 B4 B3 59.68(9) . . ?
B5 B4 B3 107.78(11) . . ?
C2 B4 H4 118.2(10) . . ?
C1 B4 H4 118.9(10) . . ?
B9 B4 H4 127.7(10) . . ?
B5 B4 H4 122.1(10) . . ?
B3 B4 H4 124.7(10) . . ?
C2 B5 B9 106.34(12) . . ?
C2 B5 B10 105.79(11) . . ?
B9 B5 B10 60.38(10) . . ?
C2 B5 B6 59.01(9) . . ?
B9 B5 B6 108.29(12) . . ?
B10 B5 B6 59.78(9) . . ?
C2 B5 B4 59.13(9) . . ?
B9 B5 B4 60.00(10) . . ?
B10 B5 B4 107.84(12) . . ?
B6 B5 B4 107.63(11) . . ?
C2 B5 H5 114.6(9) . . ?
B9 B5 H5 128.0(9) . . ?
B10 B5 H5 130.1(10) . . ?
B6 B5 H5 119.7(10) . . ?
B4 B5 H5 117.5(10) . . ?
C2 B6 B10 105.77(12) . . ?
C2 B6 B1 58.58(9) . . ?
B10 B6 B1 108.00(12) . . ?
C2 B6 B5 58.63(9) . . ?
B10 B6 B5 60.14(9) . . ?
B1 B6 B5 106.99(11) . . ?
C2 B6 B7 105.83(11) . . ?
B10 B6 B7 60.59(9) . . ?
B1 B6 B7 59.99(9) . . ?
B5 B6 B7 108.35(12) . . ?
C2 B6 H6 114.2(10) . . ?
B10 B6 H6 130.6(10) . . ?
B1 B6 H6 117.0(10) . . ?
B5 B6 H6 119.7(9) . . ?
B7 B6 H6 128.4(10) . . ?
B6 B7 B2 108.69(12) . . ?
B6 B7 B1 60.00(9) . . ?
B2 B7 B1 60.40(9) . . ?
B6 B7 B8 107.88(12) . . ?
B2 B7 B8 60.29(9) . . ?
B1 B7 B8 108.08(12) . . ?
B6 B7 B10 59.57(10) . . ?
B2 B7 B10 107.89(12) . . ?
B1 B7 B10 107.21(12) . . ?
B8 B7 B10 59.65(10) . . ?
B6 B7 H7 120.0(10) . . ?
B2 B7 H7 122.7(10) . . ?
B1 B7 H7 121.6(10) . . ?
B8 B7 H7 122.8(10) . . ?
B10 B7 H7 121.6(10) . . ?
B3 B8 B7 107.62(12) . . ?
B3 B8 B2 59.72(9) . . ?
B7 B8 B2 59.77(9) . . ?
B3 B8 B10 107.90(12) . . ?
B7 B8 B10 60.26(9) . . ?
B2 B8 B10 107.96(11) . . ?
B3 B8 B9 59.59(10) . . ?
B7 B8 B9 107.83(12) . . ?
B2 B8 B9 107.29(11) . . ?
B10 B8 B9 60.07(10) . . ?
B3 B8 H8 118.6(11) . . ?
B7 B8 H8 124.6(10) . . ?
B2 B8 H8 121.0(10) . . ?
B10 B8 H8 124.2(10) . . ?
B9 B8 H8 120.9(10) . . ?
B3 B9 B5 108.57(11) . . ?
B3 B9 B4 60.29(9) . . ?
B5 B9 B4 60.19(10) . . ?
B3 B9 B10 107.59(12) . . ?
B5 B9 B10 59.76(10) . . ?
B4 B9 B10 107.50(11) . . ?
B3 B9 B8 59.77(9) . . ?
B5 B9 B8 107.61(12) . . ?
B4 B9 B8 107.57(11) . . ?
B10 B9 B8 59.51(10) . . ?
B3 B9 H9 121.2(11) . . ?
B5 B9 H9 121.2(10) . . ?
B4 B9 H9 120.7(11) . . ?
B10 B9 H9 123.1(11) . . ?
B8 B9 H9 123.1(10) . . ?
B6 B10 B5 60.08(9) . . ?
B6 B10 B8 108.45(11) . . ?
B5 B10 B8 108.41(12) . . ?
B6 B10 B9 108.11(12) . . ?
B5 B10 B9 59.85(9) . . ?
B8 B10 B9 60.42(10) . . ?
B6 B10 B7 59.84(9) . . ?
B5 B10 B7 107.71(12) . . ?
B8 B10 B7 60.09(10) . . ?
B9 B10 B7 107.97(12) . . ?
B6 B10 H10 117.9(10) . . ?
B5 B10 H10 120.2(10) . . ?
B8 B10 H10 124.5(10) . . ?
B9 B10 H10 124.4(10) . . ?
B7 B10 H10 121.1(10) . . ?
C9 B11 C18 122.37(12) . . ?
C9 B11 C1 118.20(12) . . ?
C18 B11 C1 119.43(12) . . ?
B11 C1 B2 116.05(11) . . ?
B11 C1 B3 121.70(12) . . ?
B2 C1 B3 62.40(9) . . ?
B11 C1 B4 124.39(12) . . ?
B2 C1 B4 112.60(11) . . ?
B3 C1 B4 62.37(9) . . ?
B11 C1 B1 116.36(11) . . ?
B2 C1 B1 62.18(9) . . ?
B3 C1 B1 111.84(11) . . ?
B4 C1 B1 108.99(11) . . ?
B11 C1 C2 123.90(11) . . ?
B2 C1 C2 108.12(11) . . ?
B3 C1 C2 108.39(11) . . ?
B4 C1 C2 59.19(9) . . ?
B1 C1 C2 58.19(8) . . ?
C3 C2 B1 119.89(12) . . ?
C3 C2 B5 118.00(11) . . ?
B1 C2 B5 113.07(11) . . ?
C3 C2 B6 118.63(12) . . ?
B1 C2 B6 62.36(9) . . ?
B5 C2 B6 62.36(10) . . ?
C3 C2 B4 119.04(12) . . ?
B1 C2 B4 111.18(11) . . ?
B5 C2 B4 62.56(9) . . ?
B6 C2 B4 113.08(12) . . ?
C3 C2 C1 122.79(11) . . ?
B1 C2 C1 60.53(8) . . ?
B5 C2 C1 109.75(10) . . ?
B6 C2 C1 110.20(11) . . ?
B4 C2 C1 59.43(8) . . ?
C4 C3 C8 119.03(13) . . ?
C4 C3 C2 119.67(13) . . ?
C8 C3 C2 121.06(13) . . ?
C5 C4 C3 120.58(14) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 120.12(15) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C7 119.51(14) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C8 C7 C6 120.66(14) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C3 120.10(14) . . ?
C7 C8 H8A 120.0 . . ?
C3 C8 H8A 120.0 . . ?
C14 C9 C10 117.23(13) . . ?
C14 C9 B11 128.29(13) . . ?
C10 C9 B11 114.42(13) . . ?
C11 C10 C9 120.84(14) . . ?
C11 C10 C15 117.88(13) . . ?
C9 C10 C15 121.27(13) . . ?
C10 C11 C12 121.96(14) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 117.37(14) . . ?
C13 C12 C16 121.23(15) . . ?
C11 C12 C16 121.36(15) . . ?
C12 C13 C14 122.80(14) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C9 119.78(14) . . ?
C13 C14 C17 114.26(13) . . ?
C9 C14 C17 125.95(13) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 116.30(14) . . ?
C19 C18 B11 118.86(13) . . ?
C23 C18 B11 124.75(13) . . ?
C20 C19 C18 120.87(16) . . ?
C20 C19 C24 116.40(15) . . ?
C18 C19 C24 122.72(14) . . ?
C19 C20 C21 122.56(16) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C22 C21 C20 117.07(15) . . ?
C22 C21 C25 121.56(19) . . ?
C20 C21 C25 121.36(19) . . ?
C21 C22 C23 122.97(17) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C22 C23 C18 120.19(15) . . ?
C22 C23 C26 114.24(15) . . ?
C18 C23 C26 125.56(14) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        69.87
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.038
