# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1584293'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H43 B10 N3 Si3'
_chemical_formula_weight         457.89

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   10.6876(10)
_cell_length_b                   11.0288(11)
_cell_length_c                   13.7644(13)
_cell_angle_alpha                92.855(2)
_cell_angle_beta                 95.797(2)
_cell_angle_gamma                111.682(2)
_cell_volume                     1493.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    125
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             492
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5362
_exptl_absorpt_correction_T_max  0.6890
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19683
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.24
_reflns_number_total             5359
_reflns_number_gt                4167
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO 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)+(0.1577P)²+0.1426P] 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         5359
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2427
_refine_ls_wR_factor_gt          0.2192
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Si1 Si 0.58183(7) 0.21590(7) 0.18115(5) 0.0347(3) Uani 1 1 d . . .
Si2 Si 0.72899(11) 0.41140(9) 0.36560(7) 0.0623(3) Uani 1 1 d . . .
Si3 Si 0.86886(9) 0.38763(9) 0.18381(7) 0.0597(3) Uani 1 1 d . . .
C1 C 0.3914(3) -0.0114(3) 0.24723(19) 0.0371(6) Uani 1 1 d . . .
C2 C 0.5481(2) 0.0445(2) 0.21724(18) 0.0334(6) Uani 1 1 d . . .
C11 C 0.3295(3) 0.0940(3) 0.2358(2) 0.0418(6) Uani 1 1 d . . .
C12 C 0.1063(4) -0.0233(4) 0.2865(3) 0.0791(12) Uani 1 1 d . . .
H12A H 0.1397 -0.0938 0.2977 0.095 Uiso 1 1 calc R . .
C13 C -0.0142(4) -0.0714(5) 0.2060(5) 0.1118(19) Uani 1 1 d . . .
H13A H 0.0121 -0.1018 0.1478 0.168 Uiso 1 1 calc R . .
H13B H -0.0433 -0.0007 0.1922 0.168 Uiso 1 1 calc R . .
H13C H -0.0874 -0.1419 0.2273 0.168 Uiso 1 1 calc R . .
C14 C 0.0712(6) 0.0232(8) 0.3824(5) 0.144(3) Uani 1 1 d . . .
H14A H 0.1494 0.0500 0.4313 0.217 Uiso 1 1 calc R . .
H14B H -0.0018 -0.0471 0.4041 0.217 Uiso 1 1 calc R . .
H14C H 0.0441 0.0959 0.3724 0.217 Uiso 1 1 calc R . .
C15 C 0.3570(3) 0.2979(3) 0.1581(2) 0.0559(8) Uani 1 1 d . . .
H15A H 0.3055 0.3173 0.2076 0.067 Uiso 1 1 calc R . .
C16 C 0.2598(4) 0.2356(4) 0.0643(3) 0.0811(12) Uani 1 1 d . . .
H16A H 0.1903 0.1556 0.0774 0.122 Uiso 1 1 calc R . .
H16B H 0.3091 0.2171 0.0148 0.122 Uiso 1 1 calc R . .
H16C H 0.2189 0.2950 0.0417 0.122 Uiso 1 1 calc R . .
C17 C 0.4681(4) 0.4266(4) 0.1388(3) 0.0823(12) Uani 1 1 d . . .
H17A H 0.5278 0.4653 0.1985 0.123 Uiso 1 1 calc R . .
H17B H 0.4271 0.4858 0.1159 0.123 Uiso 1 1 calc R . .
H17C H 0.5190 0.4092 0.0900 0.123 Uiso 1 1 calc R . .
C18 C 0.5584(5) 0.3875(5) 0.4036(3) 0.0911(14) Uani 1 1 d . . .
H18A H 0.5099 0.4212 0.3567 0.137 Uiso 1 1 calc R . .
H18B H 0.5701 0.4334 0.4670 0.137 Uiso 1 1 calc R . .
H18C H 0.5078 0.2958 0.4064 0.137 Uiso 1 1 calc R . .
C19 C 0.8203(5) 0.3444(4) 0.4591(3) 0.0873(14) Uani 1 1 d . . .
H19A H 0.9082 0.3560 0.4412 0.131 Uiso 1 1 calc R . .
H19B H 0.7687 0.2528 0.4616 0.131 Uiso 1 1 calc R . .
H19C H 0.8305 0.3903 0.5224 0.131 Uiso 1 1 calc R . .
C20 C 0.8193(5) 0.5933(4) 0.3692(3) 0.0956(15) Uani 1 1 d . . .
H20A H 0.9085 0.6128 0.3509 0.143 Uiso 1 1 calc R . .
H20B H 0.8266 0.6327 0.4344 0.143 Uiso 1 1 calc R . .
H20C H 0.7692 0.6278 0.3243 0.143 Uiso 1 1 calc R . .
C21 C 0.8757(4) 0.2500(5) 0.1017(3) 0.0863(13) Uani 1 1 d . . .
H21A H 0.7950 0.2157 0.0550 0.129 Uiso 1 1 calc R . .
H21B H 0.8816 0.1818 0.1404 0.129 Uiso 1 1 calc R . .
H21C H 0.9539 0.2819 0.0675 0.129 Uiso 1 1 calc R . .
C22 C 1.0305(4) 0.4441(7) 0.2703(4) 0.122(2) Uani 1 1 d . . .
H22A H 1.0338 0.5151 0.3151 0.183 Uiso 1 1 calc R . .
H22B H 1.1065 0.4733 0.2338 0.183 Uiso 1 1 calc R . .
H22C H 1.0340 0.3729 0.3063 0.183 Uiso 1 1 calc R . .
C23 C 0.8643(6) 0.5197(5) 0.1062(4) 0.1012(16) Uani 1 1 d . . .
H23A H 0.8606 0.5914 0.1467 0.152 Uiso 1 1 calc R . .
H23B H 0.7854 0.4862 0.0579 0.152 Uiso 1 1 calc R . .
H23C H 0.9444 0.5495 0.0740 0.152 Uiso 1 1 calc R . .
N1 N 0.2144(3) 0.0892(3) 0.2531(2) 0.0624(8) Uani 1 1 d . . .
N2 N 0.4186(2) 0.2051(2) 0.19664(17) 0.0408(6) Uani 1 1 d . . .
N3 N 0.7216(2) 0.3364(2) 0.24645(17) 0.0441(6) Uani 1 1 d . . .
B3 B 0.5256(3) 0.0273(3) 0.3399(2) 0.0450(8) Uani 1 1 d . . .
H3 H 0.5541 0.1093 0.3972 0.054 Uiso 1 1 calc R . .
B4 B 0.3763(4) -0.1163(4) 0.3388(3) 0.0529(9) Uani 1 1 d . . .
H4 H 0.3087 -0.1277 0.3958 0.064 Uiso 1 1 calc R . .
B5 B 0.3111(4) -0.1774(3) 0.2119(3) 0.0492(8) Uani 1 1 d . . .
H5 H 0.2017 -0.2278 0.1878 0.059 Uiso 1 1 calc R . .
B6 B 0.4207(3) -0.0712(3) 0.1371(2) 0.0414(7) Uani 1 1 d . . .
H6 H 0.3822 -0.0517 0.0648 0.050 Uiso 1 1 calc R . .
B7 B 0.6496(4) -0.0178(4) 0.2859(3) 0.0496(8) Uani 1 1 d . . .
H7 H 0.7590 0.0349 0.3088 0.060 Uiso 1 1 calc R . .
B8 B 0.5410(4) -0.1236(4) 0.3625(3) 0.0568(9) Uani 1 1 d . . .
H8 H 0.5803 -0.1409 0.4352 0.068 Uiso 1 1 calc R . .
B9 B 0.4075(4) -0.2501(4) 0.2838(3) 0.0594(10) Uani 1 1 d . . .
H9 H 0.3602 -0.3496 0.3063 0.071 Uiso 1 1 calc R . .
B10 B 0.4344(4) -0.2224(3) 0.1592(3) 0.0543(9) Uani 1 1 d . . .
H10 H 0.4048 -0.3035 0.1010 0.065 Uiso 1 1 calc R . .
B11 B 0.5841(4) -0.0786(3) 0.1611(3) 0.0468(8) Uani 1 1 d . . .
H11 H 0.6517 -0.0652 0.1039 0.056 Uiso 1 1 calc R . .
B12 B 0.5767(4) -0.1894(4) 0.2518(3) 0.0572(9) Uani 1 1 d . . .
H12 H 0.6390 -0.2496 0.2534 0.069 Uiso 1 1 calc R . .
H1 H 0.604(3) 0.217(3) 0.0835(17) 0.033(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
Si1 N3 1.717(2) . ?
Si1 N2 1.739(2) . ?
Si1 C2 1.891(3) . ?
Si2 N3 1.781(3) . ?
Si2 C20 1.873(4) . ?
Si2 C18 1.876(5) . ?
Si2 C19 1.878(4) . ?
Si3 N3 1.790(3) . ?
Si3 C23 1.860(5) . ?
Si3 C22 1.872(5) . ?
Si3 C21 1.875(5) . ?
C1 C11 1.543(4) . ?
C1 C2 1.660(3) . ?
C1 B6 1.726(4) . ?
C1 B3 1.729(4) . ?
C1 B5 1.729(4) . ?
C1 B4 1.732(4) . ?
C2 B11 1.712(4) . ?
C2 B7 1.717(4) . ?
C2 B6 1.723(4) . ?
C2 B3 1.738(4) . ?
C11 N1 1.258(4) . ?
C11 N2 1.416(3) . ?
C12 N1 1.480(4) . ?
C12 C13 1.522(6) . ?
C12 C14 1.524(7) . ?
C15 N2 1.498(4) . ?
C15 C16 1.527(5) . ?
C15 C17 1.533(5) . ?
B3 B8 1.771(5) . ?
B3 B4 1.783(5) . ?
B3 B7 1.790(5) . ?
B4 B9 1.779(6) . ?
B4 B8 1.790(5) . ?
B4 B5 1.811(5) . ?
B5 B10 1.775(5) . ?
B5 B6 1.776(5) . ?
B5 B9 1.780(5) . ?
B6 B10 1.766(4) . ?
B6 B11 1.778(5) . ?
B7 B12 1.777(5) . ?
B7 B11 1.785(5) . ?
B7 B8 1.786(5) . ?
B8 B12 1.789(6) . ?
B8 B9 1.794(6) . ?
B9 B12 1.791(6) . ?
B9 B10 1.791(6) . ?
B10 B11 1.786(5) . ?
B10 B12 1.795(6) . ?
B11 B12 1.777(5) . ?

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
N3 Si1 N2 120.88(12) . . ?
N3 Si1 C2 115.05(12) . . ?
N2 Si1 C2 92.69(11) . . ?
N3 Si2 C20 109.95(17) . . ?
N3 Si2 C18 113.99(16) . . ?
C20 Si2 C18 105.0(2) . . ?
N3 Si2 C19 109.86(18) . . ?
C20 Si2 C19 109.8(2) . . ?
C18 Si2 C19 108.1(2) . . ?
N3 Si3 C23 109.06(19) . . ?
N3 Si3 C22 112.37(19) . . ?
C23 Si3 C22 110.7(3) . . ?
N3 Si3 C21 111.89(15) . . ?
C23 Si3 C21 107.9(2) . . ?
C22 Si3 C21 104.9(3) . . ?
C11 C1 C2 109.8(2) . . ?
C11 C1 B6 113.1(2) . . ?
C2 C1 B6 61.15(16) . . ?
C11 C1 B3 115.0(2) . . ?
C2 C1 B3 61.68(16) . . ?
B6 C1 B3 113.9(2) . . ?
C11 C1 B5 126.7(2) . . ?
C2 C1 B5 110.6(2) . . ?
B6 C1 B5 61.85(18) . . ?
B3 C1 B5 114.0(2) . . ?
C11 C1 B4 128.1(2) . . ?
C2 C1 B4 111.0(2) . . ?
B6 C1 B4 113.9(2) . . ?
B3 C1 B4 62.02(18) . . ?
B5 C1 B4 63.1(2) . . ?
C1 C2 B11 111.1(2) . . ?
C1 C2 B7 111.1(2) . . ?
B11 C2 B7 62.7(2) . . ?
C1 C2 B6 61.31(16) . . ?
B11 C2 B6 62.31(19) . . ?
B7 C2 B6 114.0(2) . . ?
C1 C2 B3 61.11(16) . . ?
B11 C2 B3 114.0(2) . . ?
B7 C2 B3 62.39(19) . . ?
B6 C2 B3 113.6(2) . . ?
C1 C2 Si1 106.18(16) . . ?
B11 C2 Si1 129.16(18) . . ?
B7 C2 Si1 130.92(19) . . ?
B6 C2 Si1 111.40(17) . . ?
B3 C2 Si1 113.81(17) . . ?
N1 C11 N2 120.2(3) . . ?
N1 C11 C1 128.6(3) . . ?
N2 C11 C1 111.1(2) . . ?
N1 C12 C13 107.9(3) . . ?
N1 C12 C14 107.9(4) . . ?
C13 C12 C14 112.5(4) . . ?
N2 C15 C16 110.4(3) . . ?
N2 C15 C17 110.5(3) . . ?
C16 C15 C17 110.2(3) . . ?
C11 N1 C12 126.6(3) . . ?
C11 N2 C15 115.8(2) . . ?
C11 N2 Si1 119.81(18) . . ?
C15 N2 Si1 123.82(19) . . ?
Si1 N3 Si2 125.98(15) . . ?
Si1 N3 Si3 114.23(14) . . ?
Si2 N3 Si3 119.79(13) . . ?
C1 B3 C2 57.21(15) . . ?
C1 B3 B8 105.4(2) . . ?
C2 B3 B8 104.8(2) . . ?
C1 B3 B4 59.08(17) . . ?
C2 B3 B4 105.1(2) . . ?
B8 B3 B4 60.5(2) . . ?
C1 B3 B7 104.6(2) . . ?
C2 B3 B7 58.23(17) . . ?
B8 B3 B7 60.2(2) . . ?
B4 B3 B7 108.5(3) . . ?
C1 B4 B9 104.1(2) . . ?
C1 B4 B3 58.89(17) . . ?
B9 B4 B3 107.6(3) . . ?
C1 B4 B8 104.4(2) . . ?
B9 B4 B8 60.4(2) . . ?
B3 B4 B8 59.4(2) . . ?
C1 B4 B5 58.38(17) . . ?
B9 B4 B5 59.4(2) . . ?
B3 B4 B5 107.6(2) . . ?
B8 B4 B5 107.7(3) . . ?
C1 B5 B10 104.9(2) . . ?
C1 B5 B6 58.98(16) . . ?
B10 B5 B6 59.64(19) . . ?
C1 B5 B9 104.2(2) . . ?
B10 B5 B9 60.5(2) . . ?
B6 B5 B9 107.7(3) . . ?
C1 B5 B4 58.55(18) . . ?
B10 B5 B4 108.1(3) . . ?
B6 B5 B4 107.9(2) . . ?
B9 B5 B4 59.4(2) . . ?
C2 B6 C1 57.54(15) . . ?
C2 B6 B10 105.4(2) . . ?
C1 B6 B10 105.4(2) . . ?
C2 B6 B5 105.6(2) . . ?
C1 B6 B5 59.17(17) . . ?
B10 B6 B5 60.1(2) . . ?
C2 B6 B11 58.54(17) . . ?
C1 B6 B11 105.1(2) . . ?
B10 B6 B11 60.5(2) . . ?
B5 B6 B11 108.6(2) . . ?
C2 B7 B12 104.6(2) . . ?
C2 B7 B11 58.50(17) . . ?
B12 B7 B11 59.9(2) . . ?
C2 B7 B8 105.1(2) . . ?
B12 B7 B8 60.3(2) . . ?
B11 B7 B8 108.2(3) . . ?
C2 B7 B3 59.38(17) . . ?
B12 B7 B3 107.6(3) . . ?
B11 B7 B3 108.1(2) . . ?
B8 B7 B3 59.4(2) . . ?
B3 B8 B7 60.4(2) . . ?
B3 B8 B12 107.9(2) . . ?
B7 B8 B12 59.6(2) . . ?
B3 B8 B4 60.1(2) . . ?
B7 B8 B4 108.4(2) . . ?
B12 B8 B4 107.8(3) . . ?
B3 B8 B9 107.4(2) . . ?
B7 B8 B9 107.5(3) . . ?
B12 B8 B9 60.0(2) . . ?
B4 B8 B9 59.5(2) . . ?
B4 B9 B5 61.2(2) . . ?
B4 B9 B12 108.2(3) . . ?
B5 B9 B12 108.0(2) . . ?
B4 B9 B10 108.8(2) . . ?
B5 B9 B10 59.6(2) . . ?
B12 B9 B10 60.2(2) . . ?
B4 B9 B8 60.1(2) . . ?
B5 B9 B8 108.9(2) . . ?
B12 B9 B8 59.9(2) . . ?
B10 B9 B8 108.3(3) . . ?
B6 B10 B5 60.22(19) . . ?
B6 B10 B11 60.07(18) . . ?
B5 B10 B11 108.3(2) . . ?
B6 B10 B9 107.7(3) . . ?
B5 B10 B9 59.9(2) . . ?
B11 B10 B9 107.5(3) . . ?
B6 B10 B12 107.5(2) . . ?
B5 B10 B12 108.0(3) . . ?
B11 B10 B12 59.5(2) . . ?
B9 B10 B12 59.9(2) . . ?
C2 B11 B12 104.8(2) . . ?
C2 B11 B6 59.15(16) . . ?
B12 B11 B6 107.8(2) . . ?
C2 B11 B7 58.77(18) . . ?
B12 B11 B7 59.8(2) . . ?
B6 B11 B7 108.2(2) . . ?
C2 B11 B10 105.0(2) . . ?
B12 B11 B10 60.5(2) . . ?
B6 B11 B10 59.40(19) . . ?
B7 B11 B10 108.4(3) . . ?
B7 B12 B11 60.3(2) . . ?
B7 B12 B8 60.1(2) . . ?
B11 B12 B8 108.4(2) . . ?
B7 B12 B9 108.1(3) . . ?
B11 B12 B9 107.9(2) . . ?
B8 B12 B9 60.2(2) . . ?
B7 B12 B10 108.3(2) . . ?
B11 B12 B10 60.0(2) . . ?
B8 B12 B10 108.4(3) . . ?
B9 B12 B10 59.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1584294'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H52 B10 N2 Si5'
_chemical_formula_weight         545.17

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.0649(9)
_cell_length_b                   15.2313(10)
_cell_length_c                   16.4004(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.8910(10)
_cell_angle_gamma                90.00
_cell_volume                     3546.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    317
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33705
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.25
_reflns_number_total             6426
_reflns_number_gt                5342
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO 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)+(0.0504P)²+1.0910P] 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         6426
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_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
Si1 Si 0.30131(3) 1.01148(3) 0.46034(3) 0.03327(12) Uani 1 1 d . . .
Si2 Si 0.17936(3) 1.09815(3) 0.35160(3) 0.03597(12) Uani 1 1 d . . .
Si3 Si 0.23796(4) 1.24296(3) 0.35933(4) 0.04665(14) Uani 1 1 d . . .
Si4 Si 0.15202(5) 1.04277(4) 0.20588(4) 0.05714(16) Uani 1 1 d . . .
Si5 Si 0.04155(3) 1.10633(4) 0.36777(4) 0.04811(14) Uani 1 1 d . . .
N1 N 0.40479(12) 0.99391(11) 0.72849(10) 0.0541(4) Uani 1 1 d . . .
N2 N 0.35123(9) 1.03829(9) 0.57725(9) 0.0365(3) Uani 1 1 d . . .
C1 C 0.32733(11) 0.88582(11) 0.59814(11) 0.0387(4) Uani 1 1 d . . .
C2 C 0.28109(11) 0.89324(10) 0.48341(11) 0.0372(4) Uani 1 1 d . . .
C11 C 0.36486(11) 0.97483(11) 0.64361(11) 0.0398(4) Uani 1 1 d . . .
C12 C 0.42014(17) 0.93525(16) 0.80497(13) 0.0664(6) Uani 1 1 d . . .
H12A H 0.4005 0.8754 0.7820 0.080 Uiso 1 1 calc R . .
C13 C 0.3612(3) 0.9696(2) 0.8483(2) 0.1156(12) Uani 1 1 d . . .
H13A H 0.2958 0.9680 0.8035 0.173 Uiso 1 1 calc R . .
H13B H 0.3792 1.0290 0.8685 0.173 Uiso 1 1 calc R . .
H13C H 0.3713 0.9336 0.9001 0.173 Uiso 1 1 calc R . .
C14 C 0.5244(2) 0.9368(2) 0.87266(18) 0.1071(11) Uani 1 1 d . . .
H14A H 0.5595 0.9141 0.8433 0.161 Uiso 1 1 calc R . .
H14B H 0.5361 0.9012 0.9252 0.161 Uiso 1 1 calc R . .
H14C H 0.5437 0.9961 0.8923 0.161 Uiso 1 1 calc R . .
C15 C 0.39466(13) 1.12648(11) 0.60644(12) 0.0439(4) Uani 1 1 d . . .
H15A H 0.3747 1.1602 0.5494 0.053 Uiso 1 1 calc R . .
C16 C 0.35966(17) 1.17751(14) 0.66372(15) 0.0623(5) Uani 1 1 d . . .
H16A H 0.2921 1.1784 0.6326 0.093 Uiso 1 1 calc R . .
H16B H 0.3831 1.2366 0.6720 0.093 Uiso 1 1 calc R . .
H16C H 0.3817 1.1499 0.7229 0.093 Uiso 1 1 calc R . .
C17 C 0.50136(15) 1.12276(17) 0.65106(17) 0.0704(6) Uani 1 1 d . . .
H17A H 0.5201 1.0900 0.6124 0.106 Uiso 1 1 calc R . .
H17B H 0.5254 1.0947 0.7102 0.106 Uiso 1 1 calc R . .
H17C H 0.5261 1.1813 0.6589 0.106 Uiso 1 1 calc R . .
C18 C 0.36484(15) 1.24306(16) 0.38598(17) 0.0694(6) Uani 1 1 d . . .
H18A H 0.3859 1.3025 0.3886 0.104 Uiso 1 1 calc R . .
H18B H 0.3716 1.2117 0.3386 0.104 Uiso 1 1 calc R . .
H18C H 0.4020 1.2150 0.4444 0.104 Uiso 1 1 calc R . .
C19 C 0.16831(17) 1.29616(15) 0.24411(16) 0.0717(6) Uani 1 1 d . . .
H19A H 0.1910 1.3548 0.2459 0.107 Uiso 1 1 calc R . .
H19B H 0.1031 1.2981 0.2295 0.107 Uiso 1 1 calc R . .
H19C H 0.1751 1.2629 0.1979 0.107 Uiso 1 1 calc R . .
C20 C 0.22407(19) 1.31297(15) 0.44583(18) 0.0748(7) Uani 1 1 d . . .
H20A H 0.2487 1.3705 0.4464 0.112 Uiso 1 1 calc R . .
H20B H 0.2578 1.2870 0.5059 0.112 Uiso 1 1 calc R . .
H20C H 0.1585 1.3173 0.4296 0.112 Uiso 1 1 calc R . .
C21 C 0.2565(2) 1.0653(2) 0.1875(2) 0.0977(9) Uani 1 1 d . . .
H21A H 0.2450 1.0427 0.1285 0.147 Uiso 1 1 calc R . .
H21B H 0.3110 1.0372 0.2352 0.147 Uiso 1 1 calc R . .
H21C H 0.2670 1.1275 0.1894 0.147 Uiso 1 1 calc R . .
C22 C 0.1305(3) 0.92251(17) 0.19467(18) 0.0962(9) Uani 1 1 d . . .
H22A H 0.1200 0.9036 0.1348 0.144 Uiso 1 1 calc R . .
H22B H 0.0760 0.9093 0.2021 0.144 Uiso 1 1 calc R . .
H22C H 0.1843 0.8925 0.2413 0.144 Uiso 1 1 calc R . .
C23 C 0.0456(2) 1.0967(2) 0.11246(17) 0.1106(12) Uani 1 1 d . . .
H23A H 0.0347 1.0742 0.0536 0.166 Uiso 1 1 calc R . .
H23B H 0.0555 1.1590 0.1143 0.166 Uiso 1 1 calc R . .
H23C H -0.0082 1.0847 0.1215 0.166 Uiso 1 1 calc R . .
C24 C 0.07130(17) 1.12721(18) 0.49033(16) 0.0740(7) Uani 1 1 d . . .
H24A H 0.0144 1.1304 0.4957 0.111 Uiso 1 1 calc R . .
H24B H 0.1049 1.1817 0.5102 0.111 Uiso 1 1 calc R . .
H24C H 0.1100 1.0803 0.5282 0.111 Uiso 1 1 calc R . .
C25 C -0.02994(17) 1.00397(17) 0.3249(2) 0.0817(7) Uani 1 1 d . . .
H25A H -0.0857 1.0089 0.3322 0.123 Uiso 1 1 calc R . .
H25B H 0.0065 0.9546 0.3597 0.123 Uiso 1 1 calc R . .
H25C H -0.0474 0.9958 0.2609 0.123 Uiso 1 1 calc R . .
C26 C -0.03076(16) 1.20019(17) 0.29633(19) 0.0795(7) Uani 1 1 d . . .
H26A H -0.0875 1.2047 0.3020 0.119 Uiso 1 1 calc R . .
H26B H -0.0466 1.1905 0.2329 0.119 Uiso 1 1 calc R . .
H26C H 0.0046 1.2536 0.3174 0.119 Uiso 1 1 calc R . .
B3 B 0.38885(14) 0.84227(13) 0.54496(15) 0.0457(5) Uani 1 1 d . . .
H3 H 0.4559 0.8685 0.5526 0.055 Uiso 1 1 calc R . .
B4 B 0.38101(16) 0.78666(14) 0.63622(16) 0.0542(6) Uani 1 1 d . . .
H4 H 0.4435 0.7760 0.7032 0.065 Uiso 1 1 calc R . .
B5 B 0.26860(16) 0.80954(15) 0.62845(17) 0.0549(6) Uani 1 1 d . . .
H5 H 0.2585 0.8135 0.6902 0.066 Uiso 1 1 calc R . .
B6 B 0.20701(14) 0.87978(14) 0.53173(14) 0.0443(5) Uani 1 1 d . . .
H6 H 0.1575 0.9302 0.5308 0.053 Uiso 1 1 calc R . .
B7 B 0.30080(16) 0.79927(14) 0.43825(16) 0.0522(5) Uani 1 1 d . . .
H7 H 0.3109 0.7969 0.3764 0.063 Uiso 1 1 calc R . .
B8 B 0.36309(17) 0.72898(15) 0.53490(18) 0.0604(6) Uani 1 1 d . . .
H8 H 0.4138 0.6799 0.5359 0.072 Uiso 1 1 calc R . .
B9 B 0.28867(18) 0.70855(16) 0.58645(19) 0.0645(7) Uani 1 1 d . . .
H9 H 0.2911 0.6459 0.6209 0.077 Uiso 1 1 calc R . .
B10 B 0.18090(17) 0.76663(16) 0.52195(18) 0.0595(6) Uani 1 1 d . . .
H10 H 0.1133 0.7420 0.5144 0.071 Uiso 1 1 calc R . .
B11 B 0.18917(15) 0.82233(14) 0.43083(15) 0.0498(5) Uani 1 1 d . . .
H11 H 0.1271 0.8347 0.3640 0.060 Uiso 1 1 calc R . .
B12 B 0.23941(17) 0.71598(15) 0.46438(19) 0.0618(6) Uani 1 1 d . . .
H12 H 0.2098 0.6582 0.4197 0.074 Uiso 1 1 calc R . .
H1 H 0.3721(12) 1.0120(12) 0.4336(12) 0.045(5) 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
Si1 N2 1.7457(13) . ?
Si1 C2 1.8992(17) . ?
Si1 Si2 2.3437(6) . ?
Si2 Si5 2.3529(7) . ?
Si2 Si4 2.3735(7) . ?
Si2 Si3 2.3781(7) . ?
Si3 C20 1.870(2) . ?
Si3 C19 1.871(2) . ?
Si3 C18 1.874(2) . ?
Si4 C22 1.857(3) . ?
Si4 C23 1.870(3) . ?
Si4 C21 1.870(3) . ?
Si5 C24 1.863(2) . ?
Si5 C25 1.868(2) . ?
Si5 C26 1.869(2) . ?
N1 C11 1.264(2) . ?
N1 C12 1.464(2) . ?
N2 C11 1.394(2) . ?
N2 C15 1.486(2) . ?
C1 C11 1.529(2) . ?
C1 C2 1.673(2) . ?
C1 B4 1.706(3) . ?
C1 B5 1.711(3) . ?
C1 B6 1.721(2) . ?
C1 B3 1.727(3) . ?
C2 B11 1.703(3) . ?
C2 B7 1.708(3) . ?
C2 B6 1.723(3) . ?
C2 B3 1.727(2) . ?
C12 C14 1.516(3) . ?
C12 C13 1.518(4) . ?
C15 C16 1.515(3) . ?
C15 C17 1.518(3) . ?
B3 B8 1.764(3) . ?
B3 B4 1.775(3) . ?
B3 B7 1.782(3) . ?
B4 B9 1.775(3) . ?
B4 B8 1.780(4) . ?
B4 B5 1.784(3) . ?
B5 B9 1.775(4) . ?
B5 B10 1.778(3) . ?
B5 B6 1.781(3) . ?
B6 B10 1.763(3) . ?
B6 B11 1.773(3) . ?
B7 B11 1.775(3) . ?
B7 B12 1.778(3) . ?
B7 B8 1.782(3) . ?
B8 B12 1.782(3) . ?
B8 B9 1.785(4) . ?
B9 B12 1.779(4) . ?
B9 B10 1.785(3) . ?
B10 B11 1.777(3) . ?
B10 B12 1.789(4) . ?
B11 B12 1.778(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
N2 Si1 C2 92.10(7) . . ?
N2 Si1 Si2 119.67(5) . . ?
C2 Si1 Si2 121.72(5) . . ?
Si1 Si2 Si5 116.09(2) . . ?
Si1 Si2 Si4 105.14(2) . . ?
Si5 Si2 Si4 113.05(3) . . ?
Si1 Si2 Si3 108.22(2) . . ?
Si5 Si2 Si3 108.35(3) . . ?
Si4 Si2 Si3 105.39(3) . . ?
C20 Si3 C19 106.98(12) . . ?
C20 Si3 C18 108.99(12) . . ?
C19 Si3 C18 107.85(11) . . ?
C20 Si3 Si2 112.62(8) . . ?
C19 Si3 Si2 108.24(8) . . ?
C18 Si3 Si2 111.93(8) . . ?
C22 Si4 C23 107.20(15) . . ?
C22 Si4 C21 107.73(15) . . ?
C23 Si4 C21 109.46(16) . . ?
C22 Si4 Si2 112.85(9) . . ?
C23 Si4 Si2 109.66(10) . . ?
C21 Si4 Si2 109.86(10) . . ?
C24 Si5 C25 110.53(13) . . ?
C24 Si5 C26 108.44(12) . . ?
C25 Si5 C26 108.07(12) . . ?
C24 Si5 Si2 110.52(8) . . ?
C25 Si5 Si2 111.03(9) . . ?
C26 Si5 Si2 108.15(8) . . ?
C11 N1 C12 126.76(17) . . ?
C11 N2 C15 119.78(13) . . ?
C11 N2 Si1 121.25(11) . . ?
C15 N2 Si1 118.08(11) . . ?
C11 C1 C2 110.80(12) . . ?
C11 C1 B4 126.16(14) . . ?
C2 C1 B4 110.73(14) . . ?
C11 C1 B5 127.30(16) . . ?
C2 C1 B5 110.96(14) . . ?
B4 C1 B5 62.96(13) . . ?
C11 C1 B6 115.22(14) . . ?
C2 C1 B6 61.01(10) . . ?
B4 C1 B6 114.21(14) . . ?
B5 C1 B6 62.53(12) . . ?
C11 C1 B3 113.49(14) . . ?
C2 C1 B3 61.04(10) . . ?
B4 C1 B3 62.24(12) . . ?
B5 C1 B3 114.17(15) . . ?
B6 C1 B3 113.48(14) . . ?
C1 C2 B11 110.51(14) . . ?
C1 C2 B7 110.88(13) . . ?
B11 C2 B7 62.72(12) . . ?
C1 C2 B6 60.88(10) . . ?
B11 C2 B6 62.32(12) . . ?
B7 C2 B6 114.07(14) . . ?
C1 C2 B3 61.05(11) . . ?
B11 C2 B3 113.92(13) . . ?
B7 C2 B3 62.50(12) . . ?
B6 C2 B3 113.38(14) . . ?
C1 C2 Si1 105.12(10) . . ?
B11 C2 Si1 133.57(12) . . ?
B7 C2 Si1 128.65(13) . . ?
B6 C2 Si1 115.07(11) . . ?
B3 C2 Si1 108.94(11) . . ?
N1 C11 N2 120.90(16) . . ?
N1 C11 C1 128.47(16) . . ?
N2 C11 C1 110.61(13) . . ?
N1 C12 C14 107.7(2) . . ?
N1 C12 C13 107.4(2) . . ?
C14 C12 C13 111.7(2) . . ?
N2 C15 C16 114.14(15) . . ?
N2 C15 C17 112.07(16) . . ?
C16 C15 C17 112.53(17) . . ?
C1 B3 C2 57.91(10) . . ?
C1 B3 B8 104.97(16) . . ?
C2 B3 B8 104.95(14) . . ?
C1 B3 B4 58.29(11) . . ?
C2 B3 B4 105.08(14) . . ?
B8 B3 B4 60.39(14) . . ?
C1 B3 B7 104.96(14) . . ?
C2 B3 B7 58.21(11) . . ?
B8 B3 B7 60.33(13) . . ?
B4 B3 B7 108.42(16) . . ?
C1 B4 B9 104.74(15) . . ?
C1 B4 B3 59.47(11) . . ?
B9 B4 B3 107.81(17) . . ?
C1 B4 B8 105.18(15) . . ?
B9 B4 B8 60.29(15) . . ?
B3 B4 B8 59.51(13) . . ?
C1 B4 B5 58.64(11) . . ?
B9 B4 B5 59.85(14) . . ?
B3 B4 B5 108.38(14) . . ?
B8 B4 B5 108.27(16) . . ?
C1 B5 B9 104.52(17) . . ?
C1 B5 B10 104.80(16) . . ?
B9 B5 B10 60.30(14) . . ?
C1 B5 B6 59.01(11) . . ?
B9 B5 B6 107.51(17) . . ?
B10 B5 B6 59.41(12) . . ?
C1 B5 B4 58.40(11) . . ?
B9 B5 B4 59.80(14) . . ?
B10 B5 B4 107.98(18) . . ?
B6 B5 B4 107.63(16) . . ?
C1 B6 C2 58.11(10) . . ?
C1 B6 B10 105.00(14) . . ?
C2 B6 B10 105.10(15) . . ?
C1 B6 B11 105.10(14) . . ?
C2 B6 B11 58.28(11) . . ?
B10 B6 B11 60.32(13) . . ?
C1 B6 B5 58.46(11) . . ?
C2 B6 B5 105.41(14) . . ?
B10 B6 B5 60.21(13) . . ?
B11 B6 B5 108.35(16) . . ?
C2 B7 B11 58.50(11) . . ?
C2 B7 B12 104.90(17) . . ?
B11 B7 B12 60.07(13) . . ?
C2 B7 B8 104.99(16) . . ?
B11 B7 B8 107.99(18) . . ?
B12 B7 B8 60.07(14) . . ?
C2 B7 B3 59.28(11) . . ?
B11 B7 B3 107.87(15) . . ?
B12 B7 B3 107.48(17) . . ?
B8 B7 B3 59.33(12) . . ?
B3 B8 B4 60.10(13) . . ?
B3 B8 B12 108.11(15) . . ?
B4 B8 B12 107.76(18) . . ?
B3 B8 B7 60.34(12) . . ?
B4 B8 B7 108.19(15) . . ?
B12 B8 B7 59.85(13) . . ?
B3 B8 B9 107.81(17) . . ?
B4 B8 B9 59.70(14) . . ?
B12 B8 B9 59.84(15) . . ?
B7 B8 B9 107.70(17) . . ?
B4 B9 B5 60.35(13) . . ?
B4 B9 B12 108.13(17) . . ?
B5 B9 B12 108.40(16) . . ?
B4 B9 B10 108.11(16) . . ?
B5 B9 B10 59.91(14) . . ?
B12 B9 B10 60.26(15) . . ?
B4 B9 B8 60.01(14) . . ?
B5 B9 B8 108.44(16) . . ?
B12 B9 B8 59.99(15) . . ?
B10 B9 B8 108.17(18) . . ?
B6 B10 B11 60.10(12) . . ?
B6 B10 B5 60.38(12) . . ?
B11 B10 B5 108.31(15) . . ?
B6 B10 B9 107.87(16) . . ?
B11 B10 B9 107.56(18) . . ?
B5 B10 B9 59.78(14) . . ?
B6 B10 B12 107.95(17) . . ?
B11 B10 B12 59.83(14) . . ?
B5 B10 B12 107.85(17) . . ?
B9 B10 B12 59.71(15) . . ?
C2 B11 B6 59.40(11) . . ?
C2 B11 B7 58.78(11) . . ?
B6 B11 B7 108.47(14) . . ?
C2 B11 B10 105.39(15) . . ?
B6 B11 B10 59.58(13) . . ?
B7 B11 B10 108.58(16) . . ?
C2 B11 B12 105.10(14) . . ?
B6 B11 B12 108.00(16) . . ?
B7 B11 B12 60.05(13) . . ?
B10 B11 B12 60.43(15) . . ?
B7 B12 B11 59.88(12) . . ?
B7 B12 B9 108.16(16) . . ?
B11 B12 B9 107.74(17) . . ?
B7 B12 B8 60.09(13) . . ?
B11 B12 B8 107.85(16) . . ?
B9 B12 B8 60.17(15) . . ?
B7 B12 B10 107.89(16) . . ?
B11 B12 B10 59.74(13) . . ?
B9 B12 B10 60.03(15) . . ?
B8 B12 B10 108.13(18) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1584296'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H47 B11 N4 Si'
_chemical_formula_weight         490.62

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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                   9.6637(6)
_cell_length_b                   12.6136(8)
_cell_length_c                   14.6221(9)
_cell_angle_alpha                108.6800(10)
_cell_angle_beta                 97.9070(10)
_cell_angle_gamma                110.4340(10)
_cell_volume                     1518.49(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    151
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18690
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.25
_reflns_number_total             5433
_reflns_number_gt                4494
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO 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)+(0.0620P)²+0.7347P] 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         5433
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1369
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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
Si1 Si -0.12304(6) 0.58990(5) 0.29970(4) 0.03150(15) Uani 1 1 d . . .
N3 N 0.08521(17) 0.45485(14) 0.27235(12) 0.0331(4) Uani 1 1 d . . .
N4 N -0.15604(18) 0.33793(14) 0.19686(13) 0.0360(4) Uani 1 1 d . . .
N2 N 0.04043(18) 0.72833(14) 0.37395(11) 0.0339(4) Uani 1 1 d . . .
N1 N 0.2489(2) 0.89189(17) 0.37579(14) 0.0490(5) Uani 1 1 d . . .
C1 C 0.0097(2) 0.77965(16) 0.22910(14) 0.0337(4) Uani 1 1 d . . .
C2 C -0.1430(2) 0.64751(16) 0.19410(14) 0.0319(4) Uani 1 1 d . . .
C11 C 0.1146(2) 0.80790(17) 0.33048(15) 0.0358(4) Uani 1 1 d . . .
C12 C 0.3349(3) 0.9847(2) 0.3404(2) 0.0605(7) Uani 1 1 d . . .
H12A H 0.2677 0.9791 0.2808 0.073 Uiso 1 1 calc R . .
C13 C 0.4685(4) 0.9584(4) 0.3137(4) 0.1092(14) Uani 1 1 d . . .
H13A H 0.4301 0.8787 0.2597 0.164 Uiso 1 1 calc R . .
H13B H 0.5312 0.9598 0.3713 0.164 Uiso 1 1 calc R . .
H13C H 0.5290 1.0201 0.2929 0.164 Uiso 1 1 calc R . .
C14 C 0.3883(5) 1.1100(3) 0.4237(3) 0.1119(15) Uani 1 1 d . . .
H14A H 0.3006 1.1238 0.4379 0.168 Uiso 1 1 calc R . .
H14B H 0.4483 1.1721 0.4032 0.168 Uiso 1 1 calc R . .
H14C H 0.4501 1.1138 0.4830 0.168 Uiso 1 1 calc R . .
C15 C 0.1094(2) 0.77053(19) 0.48407(15) 0.0416(5) Uani 1 1 d . . .
H15A H 0.2210 0.7980 0.4967 0.050 Uiso 1 1 calc R . .
C16 C 0.0790(4) 0.8794(3) 0.54280(19) 0.0690(8) Uani 1 1 d . . .
H16A H 0.1180 0.9440 0.5195 0.104 Uiso 1 1 calc R . .
H16B H 0.1295 0.9091 0.6130 0.104 Uiso 1 1 calc R . .
H16C H -0.0297 0.8540 0.5330 0.104 Uiso 1 1 calc R . .
C17 C 0.0496(3) 0.6670(2) 0.51991(18) 0.0574(6) Uani 1 1 d . . .
H17A H 0.0711 0.5995 0.4827 0.086 Uiso 1 1 calc R . .
H17B H -0.0595 0.6397 0.5095 0.086 Uiso 1 1 calc R . .
H17C H 0.0994 0.6964 0.5902 0.086 Uiso 1 1 calc R . .
C18 C -0.0545(2) 0.45738(16) 0.24886(14) 0.0315(4) Uani 1 1 d . . .
C19 C 0.0698(2) 0.33404(18) 0.23601(15) 0.0391(5) Uani 1 1 d . . .
C20 C -0.0810(2) 0.26115(18) 0.18901(16) 0.0409(5) Uani 1 1 d . . .
C21 C 0.2348(2) 0.56615(19) 0.32344(16) 0.0397(5) Uani 1 1 d . . .
H21A H 0.2102 0.6376 0.3466 0.048 Uiso 1 1 calc R . .
C22 C 0.3300(2) 0.5847(2) 0.25051(19) 0.0509(6) Uani 1 1 d . . .
H22A H 0.2696 0.5863 0.1935 0.076 Uiso 1 1 calc R . .
H22B H 0.3606 0.5182 0.2284 0.076 Uiso 1 1 calc R . .
H22C H 0.4199 0.6613 0.2837 0.076 Uiso 1 1 calc R . .
C23 C 0.3244(3) 0.5635(3) 0.41660(18) 0.0597(6) Uani 1 1 d . . .
H23A H 0.2605 0.5525 0.4606 0.090 Uiso 1 1 calc R . .
H23B H 0.4144 0.6399 0.4510 0.090 Uiso 1 1 calc R . .
H23C H 0.3546 0.4966 0.3967 0.090 Uiso 1 1 calc R . .
C24 C 0.1981(3) 0.2942(2) 0.2467(2) 0.0626(7) Uani 1 1 d . . .
H24A H 0.1573 0.2060 0.2150 0.094 Uiso 1 1 calc R . .
H24B H 0.2473 0.3211 0.3168 0.094 Uiso 1 1 calc R . .
H24C H 0.2718 0.3300 0.2153 0.094 Uiso 1 1 calc R . .
C25 C -0.1548(3) 0.1237(2) 0.1370(2) 0.0679(8) Uani 1 1 d . . .
H25A H -0.0778 0.0925 0.1421 0.102 Uiso 1 1 calc R . .
H25B H -0.2034 0.1002 0.0674 0.102 Uiso 1 1 calc R . .
H25C H -0.2306 0.0902 0.1682 0.102 Uiso 1 1 calc R . .
C26 C -0.3226(2) 0.29755(19) 0.15014(18) 0.0480(5) Uani 1 1 d . . .
H26A H -0.3395 0.3726 0.1634 0.058 Uiso 1 1 calc R . .
C27 C -0.3654(3) 0.2313(2) 0.0361(2) 0.0713(8) Uani 1 1 d . . .
H27A H -0.2975 0.2818 0.0097 0.107 Uiso 1 1 calc R . .
H27B H -0.4695 0.2157 0.0073 0.107 Uiso 1 1 calc R . .
H27C H -0.3561 0.1545 0.0195 0.107 Uiso 1 1 calc R . .
C28 C -0.4234(3) 0.2243(3) 0.1998(3) 0.0830(10) Uani 1 1 d . . .
H28A H -0.3910 0.2711 0.2711 0.124 Uiso 1 1 calc R . .
H28B H -0.4139 0.1478 0.1861 0.124 Uiso 1 1 calc R . .
H28C H -0.5288 0.2078 0.1733 0.124 Uiso 1 1 calc R . .
B3 B -0.1649(3) 0.7836(2) 0.23995(18) 0.0393(5) Uani 1 1 d . . .
H3 H -0.1912 0.8183 0.3116 0.047 Uiso 1 1 calc R . .
B4 B -0.0374(3) 0.8832(2) 0.19602(19) 0.0431(6) Uani 1 1 d . . .
H4 H 0.0196 0.9835 0.2394 0.052 Uiso 1 1 calc R . .
B5 B 0.0586(3) 0.8027(2) 0.12644(18) 0.0425(5) Uani 1 1 d . . .
H5 H 0.1769 0.8510 0.1247 0.051 Uiso 1 1 calc R . .
B6 B -0.0082(3) 0.6534(2) 0.12800(17) 0.0373(5) Uani 1 1 d . . .
H6 H 0.0666 0.6047 0.1279 0.045 Uiso 1 1 calc R . .
B7 B -0.3044(3) 0.6538(2) 0.13433(19) 0.0421(5) Uani 1 1 d . . .
H7 H -0.4217 0.6045 0.1372 0.050 Uiso 1 1 calc R . .
B8 B -0.2375(3) 0.8044(2) 0.1329(2) 0.0478(6) Uani 1 1 d . . .
H8 H -0.3117 0.8538 0.1344 0.057 Uiso 1 1 calc R . .
B9 B -0.1009(3) 0.8159(2) 0.0625(2) 0.0488(6) Uani 1 1 d . . .
H9 H -0.0869 0.8727 0.0180 0.059 Uiso 1 1 calc R . .
B10 B -0.0823(3) 0.6732(2) 0.02071(19) 0.0453(6) Uani 1 1 d . . .
H10 H -0.0562 0.6372 -0.0507 0.054 Uiso 1 1 calc R . .
B11 B -0.2080(3) 0.5743(2) 0.06608(17) 0.0406(5) Uani 1 1 d . . .
H11 H -0.2634 0.4735 0.0251 0.049 Uiso 1 1 calc R . .
B12 B -0.2659(3) 0.6742(2) 0.02418(19) 0.0474(6) Uani 1 1 d . . .
H12 H -0.3586 0.6389 -0.0451 0.057 Uiso 1 1 calc R . .
B13 B -0.3064(3) 0.5414(3) 0.3488(2) 0.0526(7) Uani 1 1 d . . .
H13F H -0.302(3) 0.622(3) 0.401(2) 0.083(9) Uiso 1 1 d . . .
H13D H -0.417(3) 0.493(2) 0.283(2) 0.069(8) Uiso 1 1 d . . .
H13E H -0.300(3) 0.478(3) 0.388(2) 0.091(10) 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
Si1 N2 1.7638(16) . ?
Si1 C2 1.9194(19) . ?
Si1 C18 1.9743(19) . ?
Si1 B13 1.976(3) . ?
N3 C18 1.361(2) . ?
N3 C19 1.388(2) . ?
N3 C21 1.494(2) . ?
N4 C18 1.356(2) . ?
N4 C20 1.386(2) . ?
N4 C26 1.490(3) . ?
N2 C11 1.399(2) . ?
N2 C15 1.493(2) . ?
N1 C11 1.265(3) . ?
N1 C12 1.468(3) . ?
C1 C11 1.532(3) . ?
C1 C2 1.657(3) . ?
C1 B4 1.705(3) . ?
C1 B5 1.715(3) . ?
C1 B6 1.726(3) . ?
C1 B3 1.733(3) . ?
C2 B11 1.707(3) . ?
C2 B7 1.720(3) . ?
C2 B6 1.721(3) . ?
C2 B3 1.730(3) . ?
C12 C14 1.507(4) . ?
C12 C13 1.511(5) . ?
C15 C16 1.518(3) . ?
C15 C17 1.519(3) . ?
C19 C20 1.351(3) . ?
C19 C24 1.499(3) . ?
C20 C25 1.495(3) . ?
C21 C22 1.523(3) . ?
C21 C23 1.527(3) . ?
C26 C28 1.525(4) . ?
C26 C27 1.525(4) . ?
B3 B8 1.761(3) . ?
B3 B7 1.774(3) . ?
B3 B4 1.779(3) . ?
B4 B9 1.777(4) . ?
B4 B8 1.777(4) . ?
B4 B5 1.784(4) . ?
B5 B6 1.774(3) . ?
B5 B9 1.778(4) . ?
B5 B10 1.778(4) . ?
B6 B10 1.762(3) . ?
B6 B11 1.771(3) . ?
B7 B11 1.772(3) . ?
B7 B12 1.778(4) . ?
B7 B8 1.788(3) . ?
B8 B9 1.778(4) . ?
B8 B12 1.788(4) . ?
B9 B12 1.781(4) . ?
B9 B10 1.788(4) . ?
B10 B11 1.779(3) . ?
B10 B12 1.786(4) . ?
B11 B12 1.780(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
N2 Si1 C2 90.35(8) . . ?
N2 Si1 C18 108.45(8) . . ?
C2 Si1 C18 105.44(8) . . ?
N2 Si1 B13 120.16(11) . . ?
C2 Si1 B13 115.44(11) . . ?
C18 Si1 B13 113.96(11) . . ?
C18 N3 C19 110.11(16) . . ?
C18 N3 C21 124.92(15) . . ?
C19 N3 C21 124.84(16) . . ?
C18 N4 C20 110.35(16) . . ?
C18 N4 C26 124.03(16) . . ?
C20 N4 C26 125.52(16) . . ?
C11 N2 C15 115.17(15) . . ?
C11 N2 Si1 120.21(13) . . ?
C15 N2 Si1 124.62(13) . . ?
C11 N1 C12 125.64(19) . . ?
C11 C1 C2 109.64(14) . . ?
C11 C1 B4 125.67(16) . . ?
C2 C1 B4 111.22(15) . . ?
C11 C1 B5 129.15(17) . . ?
C2 C1 B5 110.91(15) . . ?
B4 C1 B5 62.90(14) . . ?
C11 C1 B6 116.58(16) . . ?
C2 C1 B6 61.10(12) . . ?
B4 C1 B6 113.90(16) . . ?
B5 C1 B6 62.07(13) . . ?
C11 C1 B3 111.77(16) . . ?
C2 C1 B3 61.33(12) . . ?
B4 C1 B3 62.31(13) . . ?
B5 C1 B3 113.98(16) . . ?
B6 C1 B3 113.45(15) . . ?
C1 C2 B11 110.85(15) . . ?
C1 C2 B7 110.75(14) . . ?
B11 C2 B7 62.25(13) . . ?
C1 C2 B6 61.43(12) . . ?
B11 C2 B6 62.20(13) . . ?
B7 C2 B6 113.55(16) . . ?
C1 C2 B3 61.48(12) . . ?
B11 C2 B3 113.30(15) . . ?
B7 C2 B3 61.89(13) . . ?
B6 C2 B3 113.86(15) . . ?
C1 C2 Si1 106.54(12) . . ?
B11 C2 Si1 132.95(13) . . ?
B7 C2 Si1 127.24(13) . . ?
B6 C2 Si1 116.64(13) . . ?
B3 C2 Si1 109.12(12) . . ?
N1 C11 N2 120.69(18) . . ?
N1 C11 C1 128.38(18) . . ?
N2 C11 C1 110.89(15) . . ?
N1 C12 C14 108.0(2) . . ?
N1 C12 C13 108.0(2) . . ?
C14 C12 C13 111.8(3) . . ?
N2 C15 C16 110.26(18) . . ?
N2 C15 C17 111.71(17) . . ?
C16 C15 C17 110.6(2) . . ?
N4 C18 N3 105.49(15) . . ?
N4 C18 Si1 121.85(13) . . ?
N3 C18 Si1 131.23(14) . . ?
C20 C19 N3 106.99(17) . . ?
C20 C19 C24 127.2(2) . . ?
N3 C19 C24 125.76(19) . . ?
C19 C20 N4 107.05(17) . . ?
C19 C20 C25 127.2(2) . . ?
N4 C20 C25 125.8(2) . . ?
N3 C21 C22 111.50(17) . . ?
N3 C21 C23 111.90(18) . . ?
C22 C21 C23 112.31(18) . . ?
N4 C26 C28 111.6(2) . . ?
N4 C26 C27 111.26(19) . . ?
C28 C26 C27 113.7(2) . . ?
C2 B3 C1 57.18(11) . . ?
C2 B3 B8 105.47(16) . . ?
C1 B3 B8 104.80(17) . . ?
C2 B3 B7 58.77(12) . . ?
C1 B3 B7 104.83(16) . . ?
B8 B3 B7 60.77(14) . . ?
C2 B3 B4 104.50(16) . . ?
C1 B3 B4 58.08(12) . . ?
B8 B3 B4 60.27(14) . . ?
B7 B3 B4 108.53(17) . . ?
C1 B4 B9 104.96(16) . . ?
C1 B4 B8 105.27(16) . . ?
B9 B4 B8 60.04(15) . . ?
C1 B4 B3 59.62(12) . . ?
B9 B4 B3 107.56(17) . . ?
B8 B4 B3 59.36(14) . . ?
C1 B4 B5 58.81(12) . . ?
B9 B4 B5 59.91(15) . . ?
B8 B4 B5 108.14(17) . . ?
B3 B4 B5 108.47(16) . . ?
C1 B5 B6 59.29(12) . . ?
C1 B5 B9 104.49(17) . . ?
B6 B5 B9 107.69(18) . . ?
C1 B5 B10 104.98(16) . . ?
B6 B5 B10 59.45(13) . . ?
B9 B5 B10 60.36(14) . . ?
C1 B5 B4 58.29(12) . . ?
B6 B5 B4 107.88(17) . . ?
B9 B5 B4 59.83(14) . . ?
B10 B5 B4 108.11(18) . . ?
C2 B6 C1 57.47(11) . . ?
C2 B6 B10 105.45(16) . . ?
C1 B6 B10 105.21(16) . . ?
C2 B6 B11 58.52(12) . . ?
C1 B6 B11 104.79(15) . . ?
B10 B6 B11 60.48(14) . . ?
C2 B6 B5 105.25(15) . . ?
C1 B6 B5 58.64(12) . . ?
B10 B6 B5 60.40(13) . . ?
B11 B6 B5 108.51(17) . . ?
C2 B7 B11 58.52(12) . . ?
C2 B7 B3 59.34(12) . . ?
B11 B7 B3 108.16(16) . . ?
C2 B7 B12 104.93(17) . . ?
B11 B7 B12 60.17(14) . . ?
B3 B7 B12 107.75(17) . . ?
C2 B7 B8 104.73(16) . . ?
B11 B7 B8 108.05(18) . . ?
B3 B7 B8 59.24(13) . . ?
B12 B7 B8 60.16(14) . . ?
B3 B8 B4 60.37(14) . . ?
B3 B8 B9 108.29(18) . . ?
B4 B8 B9 59.96(15) . . ?
B3 B8 B12 107.93(17) . . ?
B4 B8 B12 107.89(19) . . ?
B9 B8 B12 59.94(15) . . ?
B3 B8 B7 59.99(13) . . ?
B4 B8 B7 107.99(17) . . ?
B9 B8 B7 107.66(17) . . ?
B12 B8 B7 59.64(14) . . ?
B4 B9 B8 60.00(15) . . ?
B4 B9 B5 60.25(14) . . ?
B8 B9 B5 108.37(17) . . ?
B4 B9 B12 108.20(18) . . ?
B8 B9 B12 60.30(15) . . ?
B5 B9 B12 108.11(17) . . ?
B4 B9 B10 108.03(17) . . ?
B8 B9 B10 108.29(17) . . ?
B5 B9 B10 59.83(14) . . ?
B12 B9 B10 60.04(15) . . ?
B6 B10 B5 60.15(13) . . ?
B6 B10 B11 60.02(13) . . ?
B5 B10 B11 107.95(17) . . ?
B6 B10 B12 108.05(17) . . ?
B5 B10 B12 107.90(18) . . ?
B11 B10 B12 59.90(14) . . ?
B6 B10 B9 107.80(17) . . ?
B5 B10 B9 59.81(14) . . ?
B11 B10 B9 107.50(18) . . ?
B12 B10 B9 59.80(15) . . ?
C2 B11 B6 59.28(12) . . ?
C2 B11 B7 59.22(12) . . ?
B6 B11 B7 108.69(16) . . ?
C2 B11 B10 105.27(16) . . ?
B6 B11 B10 59.50(14) . . ?
B7 B11 B10 108.49(17) . . ?
C2 B11 B12 105.40(16) . . ?
B6 B11 B12 107.91(16) . . ?
B7 B11 B12 60.09(14) . . ?
B10 B11 B12 60.24(15) . . ?
B7 B12 B11 59.74(14) . . ?
B7 B12 B9 107.96(17) . . ?
B11 B12 B9 107.77(18) . . ?
B7 B12 B10 107.91(17) . . ?
B11 B12 B10 59.86(14) . . ?
B9 B12 B10 60.16(15) . . ?
B7 B12 B8 60.20(14) . . ?
B11 B12 B8 107.73(17) . . ?
B9 B12 B8 59.76(15) . . ?
B10 B12 B8 107.96(18) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.040
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1584295'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H44 B10 N4 Si'
_chemical_formula_weight         476.78

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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.5795(12)
_cell_length_b                   18.0348(18)
_cell_length_c                   13.6549(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.231(2)
_cell_angle_gamma                90
_cell_volume                     2822.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4064
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.46

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.101
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5748
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28131
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.883
_diffrn_reflns_theta_max         30.754
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8735
_reflns_number_gt                5151
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0848P)²+0.4010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8735
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1775
_refine_ls_wR_factor_gt          0.1481
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.88734(4) 0.88295(3) 0.69525(4) 0.03001(13) Uani 1 1 d . . . . .
N1 N 0.97329(15) 0.70847(9) 0.86842(12) 0.0391(4) Uani 1 1 d . . . . .
N2 N 0.92711(13) 0.79054(8) 0.73849(11) 0.0303(3) Uani 1 1 d . . . . .
N3 N 1.15022(12) 0.92500(8) 0.74433(11) 0.0320(3) Uani 1 1 d . . . . .
N4 N 1.03369(13) 1.01453(8) 0.69561(11) 0.0327(3) Uani 1 1 d . . . . .
B3 B 0.71420(18) 0.83608(12) 0.82257(16) 0.0342(4) Uani 1 1 d . . . . .
H3 H 0.6758 0.8029 0.7585 0.041 Uiso 1 1 calc R U . . .
B4 B 0.73287(19) 0.79994(13) 0.94463(16) 0.0353(5) Uani 1 1 d . . . . .
H4 H 0.7063 0.7431 0.9601 0.042 Uiso 1 1 calc R U . . .
B5 B 0.85967(19) 0.84090(13) 1.01183(16) 0.0350(5) Uani 1 1 d . . . . .
H5 H 0.9147 0.8106 1.0710 0.042 Uiso 1 1 calc R U . . .
B6 B 0.92011(19) 0.90172(12) 0.93059(16) 0.0348(5) Uani 1 1 d . . . . .
H6 H 1.0147 0.9109 0.9363 0.042 Uiso 1 1 calc R U . . .
B7 B 0.6912(2) 0.93288(13) 0.82889(19) 0.0406(5) Uani 1 1 d . . . . .
H7 H 0.6371 0.9631 0.7691 0.049 Uiso 1 1 calc R U . . .
B8 B 0.6306(2) 0.87156(14) 0.90954(19) 0.0426(5) Uani 1 1 d . . . . .
H8 H 0.5360 0.8616 0.9028 0.051 Uiso 1 1 calc R U . . .
B9 B 0.7202(2) 0.87475(13) 1.02647(18) 0.0405(5) Uani 1 1 d . . . . .
H9 H 0.6838 0.8671 1.0959 0.049 Uiso 1 1 calc R U . . .
B10 B 0.8366(2) 0.93751(13) 1.01769(18) 0.0419(5) Uani 1 1 d . . . . .
H10 H 0.8764 0.9708 1.0812 0.050 Uiso 1 1 calc R U . . .
B11 B 0.8182(2) 0.97265(12) 0.89479(17) 0.0385(5) Uani 1 1 d . . . . .
H11 H 0.8467 1.0287 0.8774 0.046 Uiso 1 1 calc R U . . .
B12 B 0.6942(2) 0.95695(14) 0.9547(2) 0.0453(6) Uani 1 1 d . . . . .
H12 H 0.6413 1.0028 0.9776 0.054 Uiso 1 1 calc R U . . .
C1 C 0.85112(15) 0.82169(10) 0.88770(12) 0.0285(3) Uani 1 1 d . . . . .
C2 C 0.82699(15) 0.89775(10) 0.82015(13) 0.0302(4) Uani 1 1 d . . . . .
C11 C 0.92322(15) 0.76784(10) 0.83569(13) 0.0297(4) Uani 1 1 d . . . . .
C12 C 0.9663(2) 0.67553(13) 0.96508(16) 0.0487(5) Uani 1 1 d . . . . .
H12A H 0.9030 0.6990 0.9944 0.058 Uiso 1 1 calc R U . . .
C13 C 0.9394(3) 0.59321(15) 0.9476(2) 0.0877(11) Uani 1 1 d . . . . .
H13A H 0.9341 0.5694 1.0097 0.131 Uiso 1 1 calc R U . . .
H13B H 0.8666 0.5879 0.9047 0.131 Uiso 1 1 calc R U . . .
H13C H 1.0006 0.5706 0.9175 0.131 Uiso 1 1 calc R U . . .
C14 C 1.0799(3) 0.6880(2) 1.0307(2) 0.0980(12) Uani 1 1 d . . . . .
H14A H 1.0763 0.6665 1.0945 0.147 Uiso 1 1 calc R U . . .
H14B H 1.1419 0.6652 1.0018 0.147 Uiso 1 1 calc R U . . .
H14C H 1.0943 0.7403 1.0378 0.147 Uiso 1 1 calc R U . . .
C15 C 0.96184(17) 0.73210(10) 0.67198(14) 0.0358(4) Uani 1 1 d . . . . .
H15A H 1.0359 0.7106 0.7029 0.043 Uiso 1 1 calc R U . . .
C16 C 0.8721(2) 0.67066(13) 0.65558(18) 0.0573(6) Uani 1 1 d . . . . .
H16A H 0.8973 0.6339 0.6124 0.086 Uiso 1 1 calc R U . . .
H16B H 0.8635 0.6482 0.7179 0.086 Uiso 1 1 calc R U . . .
H16C H 0.7986 0.6908 0.6261 0.086 Uiso 1 1 calc R U . . .
C17 C 0.9797(2) 0.76486(13) 0.57288(16) 0.0498(5) Uani 1 1 d . . . . .
H17A H 1.0021 0.7263 0.5309 0.075 Uiso 1 1 calc R U . . .
H17B H 0.9083 0.7872 0.5423 0.075 Uiso 1 1 calc R U . . .
H17C H 1.0400 0.8018 0.5828 0.075 Uiso 1 1 calc R U . . .
C18 C 1.03549(15) 0.94286(10) 0.72443(12) 0.0284(3) Uani 1 1 d . . . . .
C19 C 1.19320(17) 0.85054(11) 0.77739(16) 0.0399(4) Uani 1 1 d . . . . .
H19A H 1.1245 0.8185 0.7748 0.048 Uiso 1 1 calc R U . . .
C20 C 1.2523(2) 0.85070(15) 0.88364(18) 0.0563(6) Uani 1 1 d . . . . .
H20A H 1.2788 0.8015 0.9021 0.084 Uiso 1 1 calc R U . . .
H20B H 1.3178 0.8839 0.8902 0.084 Uiso 1 1 calc R U . . .
H20C H 1.1979 0.8668 0.9261 0.084 Uiso 1 1 calc R U . . .
C21 C 1.2700(2) 0.81732(15) 0.7063(2) 0.0611(7) Uani 1 1 d . . . . .
H21A H 1.2966 0.7692 0.7295 0.092 Uiso 1 1 calc R U . . .
H21B H 1.2256 0.8129 0.6416 0.092 Uiso 1 1 calc R U . . .
H21C H 1.3360 0.8490 0.7032 0.092 Uiso 1 1 calc R U . . .
C22 C 1.21933(17) 0.98544(11) 0.72835(15) 0.0373(4) Uani 1 1 d . . . . .
C23 C 1.34914(19) 0.98767(15) 0.7470(2) 0.0604(7) Uani 1 1 d . . . . .
H23A H 1.3785 0.9397 0.7687 0.091 Uiso 1 1 calc R U . . .
H23B H 1.3786 1.0009 0.6872 0.091 Uiso 1 1 calc R U . . .
H23C H 1.3740 1.0238 0.7973 0.091 Uiso 1 1 calc R U . . .
C24 C 1.14630(17) 1.04134(11) 0.69725(15) 0.0391(4) Uani 1 1 d . . . . .
C25 C 1.1771(2) 1.11765(14) 0.6675(2) 0.0670(8) Uani 1 1 d . . . . .
H25A H 1.1070 1.1457 0.6486 0.100 Uiso 1 1 calc R U . . .
H25B H 1.2239 1.1416 0.7222 0.100 Uiso 1 1 calc R U . . .
H25C H 1.2202 1.1147 0.6126 0.100 Uiso 1 1 calc R U . . .
C26 C 0.92337(18) 1.05586(11) 0.66520(15) 0.0387(4) Uani 1 1 d . . . . .
H26A H 0.8604 1.0249 0.6837 0.046 Uiso 1 1 calc R U . . .
C27 C 0.9190(2) 1.12855(12) 0.7210(2) 0.0570(6) Uani 1 1 d . . . . .
H27A H 0.8465 1.1532 0.6990 0.085 Uiso 1 1 calc R U . . .
H27B H 0.9252 1.1187 0.7907 0.085 Uiso 1 1 calc R U . . .
H27C H 0.9827 1.1596 0.7086 0.085 Uiso 1 1 calc R U . . .
C28 C 0.9001(2) 1.06429(14) 0.55377(17) 0.0553(6) Uani 1 1 d . . . . .
H28A H 0.8286 1.0911 0.5356 0.083 Uiso 1 1 calc R U . . .
H28B H 0.9632 1.0910 0.5316 0.083 Uiso 1 1 calc R U . . .
H28C H 0.8937 1.0161 0.5235 0.083 Uiso 1 1 calc R U . . .


_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
Si1 N2 1.8055(15) . ?
Si1 C2 1.9518(18) . ?
Si1 C18 2.0183(18) . ?
N1 C11 1.268(2) . ?
N1 C12 1.460(2) . ?
N2 C11 1.396(2) . ?
N2 C15 1.484(2) . ?
N3 C18 1.356(2) . ?
N3 C22 1.388(2) . ?
N3 C19 1.480(2) . ?
N4 C18 1.350(2) . ?
N4 C24 1.388(2) . ?
N4 C26 1.486(2) . ?
B3 C2 1.719(3) . ?
B3 C1 1.723(3) . ?
B3 B8 1.757(3) . ?
B3 B7 1.770(3) . ?
B3 B4 1.774(3) . ?
B3 H3 1.1000 . ?
B4 C1 1.714(3) . ?
B4 B9 1.771(3) . ?
B4 B8 1.772(3) . ?
B4 B5 1.777(3) . ?
B4 H4 1.1000 . ?
B5 C1 1.719(3) . ?
B5 B9 1.765(3) . ?
B5 B10 1.766(3) . ?
B5 B6 1.774(3) . ?
B5 H5 1.1000 . ?
B6 C1 1.712(3) . ?
B6 C2 1.725(3) . ?
B6 B10 1.759(3) . ?
B6 B11 1.761(3) . ?
B6 H6 1.1000 . ?
B7 C2 1.715(3) . ?
B7 B11 1.763(3) . ?
B7 B12 1.768(4) . ?
B7 B8 1.775(3) . ?
B7 H7 1.1000 . ?
B8 B9 1.776(4) . ?
B8 B12 1.779(4) . ?
B8 H8 1.1000 . ?
B9 B10 1.778(3) . ?
B9 B12 1.778(4) . ?
B9 H9 1.1000 . ?
B10 B11 1.778(3) . ?
B10 B12 1.782(4) . ?
B10 H10 1.1000 . ?
B11 C2 1.704(3) . ?
B11 B12 1.775(3) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
C1 C11 1.521(2) . ?
C1 C2 1.654(2) . ?
C12 C14 1.499(4) . ?
C12 C13 1.529(4) . ?
C12 H12A 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.513(3) . ?
C15 C17 1.518(3) . ?
C15 H15A 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C20 1.513(3) . ?
C19 C21 1.529(3) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C24 1.345(3) . ?
C22 C23 1.489(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.493(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C28 1.515(3) . ?
C26 C27 1.521(3) . ?
C26 H26A 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
N2 Si1 C2 86.96(7) . . ?
N2 Si1 C18 105.06(7) . . ?
C2 Si1 C18 98.91(7) . . ?
C11 N1 C12 125.48(17) . . ?
C11 N2 C15 114.96(14) . . ?
C11 N2 Si1 122.70(12) . . ?
C15 N2 Si1 122.29(12) . . ?
C18 N3 C22 110.63(15) . . ?
C18 N3 C19 123.61(15) . . ?
C22 N3 C19 125.75(15) . . ?
C18 N4 C24 110.71(15) . . ?
C18 N4 C26 122.57(15) . . ?
C24 N4 C26 126.71(16) . . ?
C2 B3 C1 57.45(10) . . ?
C2 B3 B8 105.73(16) . . ?
C1 B3 B8 105.16(15) . . ?
C2 B3 B7 58.85(12) . . ?
C1 B3 B7 104.90(15) . . ?
B8 B3 B7 60.43(13) . . ?
C2 B3 B4 105.37(15) . . ?
C1 B3 B4 58.69(11) . . ?
B8 B3 B4 60.23(13) . . ?
B7 B3 B4 108.40(16) . . ?
C2 B3 H3 124.0 . . ?
C1 B3 H3 124.5 . . ?
B8 B3 H3 122.4 . . ?
B7 B3 H3 121.9 . . ?
B4 B3 H3 121.9 . . ?
C1 B4 B9 104.81(15) . . ?
C1 B4 B8 104.90(15) . . ?
B9 B4 B8 60.17(14) . . ?
C1 B4 B3 59.17(11) . . ?
B9 B4 B3 107.63(16) . . ?
B8 B4 B3 59.41(13) . . ?
C1 B4 B5 58.96(11) . . ?
B9 B4 B5 59.65(13) . . ?
B8 B4 B5 107.92(17) . . ?
B3 B4 B5 108.24(15) . . ?
C1 B4 H4 124.4 . . ?
B9 B4 H4 122.5 . . ?
B8 B4 H4 122.5 . . ?
B3 B4 H4 121.6 . . ?
B5 B4 H4 121.4 . . ?
C1 B5 B9 104.89(15) . . ?
C1 B5 B10 104.82(15) . . ?
B9 B5 B10 60.46(13) . . ?
C1 B5 B6 58.67(11) . . ?
B9 B5 B6 107.84(16) . . ?
B10 B5 B6 59.60(13) . . ?
C1 B5 B4 58.69(11) . . ?
B9 B5 B4 60.02(13) . . ?
B10 B5 B4 108.33(17) . . ?
B6 B5 B4 107.76(15) . . ?
C1 B5 H5 124.7 . . ?
B9 B5 H5 122.2 . . ?
B10 B5 H5 122.2 . . ?
B6 B5 H5 121.8 . . ?
B4 B5 H5 121.4 . . ?
C1 B6 C2 57.54(11) . . ?
C1 B6 B10 105.43(15) . . ?
C2 B6 B10 105.73(16) . . ?
C1 B6 B11 104.85(15) . . ?
C2 B6 B11 58.51(12) . . ?
B10 B6 B11 60.67(13) . . ?
C1 B6 B5 59.06(11) . . ?
C2 B6 B5 105.53(14) . . ?
B10 B6 B5 59.99(13) . . ?
B11 B6 B5 108.31(15) . . ?
C1 B6 H6 124.2 . . ?
C2 B6 H6 124.0 . . ?
B10 B6 H6 122.3 . . ?
B11 B6 H6 122.1 . . ?
B5 B6 H6 121.8 . . ?
C2 B7 B11 58.65(12) . . ?
C2 B7 B12 105.54(16) . . ?
B11 B7 B12 60.35(14) . . ?
C2 B7 B3 59.10(11) . . ?
B11 B7 B3 107.81(16) . . ?
B12 B7 B3 107.90(16) . . ?
C2 B7 B8 105.13(15) . . ?
B11 B7 B8 108.18(17) . . ?
B12 B7 B8 60.29(14) . . ?
B3 B7 B8 59.42(13) . . ?
C2 B7 H7 124.2 . . ?
B11 B7 H7 121.5 . . ?
B12 B7 H7 121.9 . . ?
B3 B7 H7 121.8 . . ?
B8 B7 H7 122.3 . . ?
B3 B8 B4 60.35(12) . . ?
B3 B8 B7 60.15(13) . . ?
B4 B8 B7 108.27(15) . . ?
B3 B8 B9 108.18(16) . . ?
B4 B8 B9 59.91(13) . . ?
B7 B8 B9 107.78(17) . . ?
B3 B8 B12 107.99(16) . . ?
B4 B8 B12 108.04(17) . . ?
B7 B8 B12 59.67(14) . . ?
B9 B8 B12 60.03(15) . . ?
B3 B8 H8 121.5 . . ?
B4 B8 H8 121.5 . . ?
B7 B8 H8 121.8 . . ?
B9 B8 H8 121.8 . . ?
B12 B8 H8 121.9 . . ?
B5 B9 B4 60.33(12) . . ?
B5 B9 B8 108.25(15) . . ?
B4 B9 B8 59.92(13) . . ?
B5 B9 B10 59.81(13) . . ?
B4 B9 B10 108.07(15) . . ?
B8 B9 B10 108.13(16) . . ?
B5 B9 B12 108.14(15) . . ?
B4 B9 B12 108.08(17) . . ?
B8 B9 B12 60.07(14) . . ?
B10 B9 B12 60.15(14) . . ?
B5 B9 H9 121.6 . . ?
B4 B9 H9 121.6 . . ?
B8 B9 H9 121.6 . . ?
B10 B9 H9 121.7 . . ?
B12 B9 H9 121.6 . . ?
B6 B10 B5 60.41(13) . . ?
B6 B10 B9 107.91(16) . . ?
B5 B10 B9 59.73(13) . . ?
B6 B10 B11 59.72(13) . . ?
B5 B10 B11 107.90(16) . . ?
B9 B10 B11 107.52(17) . . ?
B6 B10 B12 107.83(17) . . ?
B5 B10 B12 107.91(17) . . ?
B9 B10 B12 59.94(14) . . ?
B11 B10 B12 59.81(14) . . ?
B6 B10 H10 121.7 . . ?
B5 B10 H10 121.6 . . ?
B9 B10 H10 122.0 . . ?
B11 B10 H10 122.0 . . ?
B12 B10 H10 121.8 . . ?
C2 B11 B6 59.69(12) . . ?
C2 B11 B7 59.26(12) . . ?
B6 B11 B7 108.83(16) . . ?
C2 B11 B12 105.71(16) . . ?
B6 B11 B12 108.07(16) . . ?
B7 B11 B12 59.96(14) . . ?
C2 B11 B10 105.82(15) . . ?
B6 B11 B10 59.61(13) . . ?
B7 B11 B10 108.37(16) . . ?
B12 B11 B10 60.21(14) . . ?
C2 B11 H11 123.7 . . ?
B6 B11 H11 121.2 . . ?
B7 B11 H11 121.1 . . ?
B12 B11 H11 122.2 . . ?
B10 B11 H11 122.2 . . ?
B7 B12 B11 59.69(13) . . ?
B7 B12 B9 107.99(17) . . ?
B11 B12 B9 107.62(17) . . ?
B7 B12 B8 60.05(14) . . ?
B11 B12 B8 107.47(16) . . ?
B9 B12 B8 59.90(14) . . ?
B7 B12 B10 107.96(16) . . ?
B11 B12 B10 59.98(14) . . ?
B9 B12 B10 59.91(14) . . ?
B8 B12 B10 107.80(17) . . ?
B7 B12 H12 121.7 . . ?
B11 B12 H12 122.1 . . ?
B9 B12 H12 121.8 . . ?
B8 B12 H12 121.9 . . ?
B10 B12 H12 121.7 . . ?
C11 C1 C2 109.22(13) . . ?
C11 C1 B6 115.95(14) . . ?
C2 C1 B6 61.63(11) . . ?
C11 C1 B4 126.38(15) . . ?
C2 C1 B4 111.13(14) . . ?
B6 C1 B4 113.69(14) . . ?
C11 C1 B5 129.13(15) . . ?
C2 C1 B5 111.34(14) . . ?
B6 C1 B5 62.26(12) . . ?
B4 C1 B5 62.35(12) . . ?
C11 C1 B3 112.41(14) . . ?
C2 C1 B3 61.17(11) . . ?
B6 C1 B3 113.54(15) . . ?
B4 C1 B3 62.14(12) . . ?
B5 C1 B3 113.42(14) . . ?
C1 C2 B11 110.10(14) . . ?
C1 C2 B7 110.54(13) . . ?
B11 C2 B7 62.09(13) . . ?
C1 C2 B3 61.38(11) . . ?
B11 C2 B3 113.02(14) . . ?
B7 C2 B3 62.05(12) . . ?
C1 C2 B6 60.83(11) . . ?
B11 C2 B6 61.80(13) . . ?
B7 C2 B6 112.85(15) . . ?
B3 C2 B6 113.05(14) . . ?
C1 C2 Si1 108.70(11) . . ?
B11 C2 Si1 133.67(12) . . ?
B7 C2 Si1 123.90(13) . . ?
B3 C2 Si1 107.23(12) . . ?
B6 C2 Si1 120.82(12) . . ?
N1 C11 N2 120.50(16) . . ?
N1 C11 C1 128.92(16) . . ?
N2 C11 C1 110.56(14) . . ?
N1 C12 C14 108.8(2) . . ?
N1 C12 C13 106.9(2) . . ?
C14 C12 C13 112.4(3) . . ?
N1 C12 H12A 109.6 . . ?
C14 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 111.73(16) . . ?
N2 C15 C17 110.65(16) . . ?
C16 C15 C17 109.35(18) . . ?
N2 C15 H15A 108.3 . . ?
C16 C15 H15A 108.3 . . ?
C17 C15 H15A 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 N3 105.04(15) . . ?
N4 C18 Si1 118.54(13) . . ?
N3 C18 Si1 133.87(13) . . ?
N3 C19 C20 112.15(18) . . ?
N3 C19 C21 111.25(18) . . ?
C20 C19 C21 112.64(18) . . ?
N3 C19 H19A 106.8 . . ?
C20 C19 H19A 106.8 . . ?
C21 C19 H19A 106.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 N3 106.72(17) . . ?
C24 C22 C23 127.42(19) . . ?
N3 C22 C23 125.80(19) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 N4 106.90(16) . . ?
C22 C24 C25 127.8(2) . . ?
N4 C24 C25 125.3(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C28 110.69(16) . . ?
N4 C26 C27 112.41(18) . . ?
C28 C26 C27 113.77(18) . . ?
N4 C26 H26A 106.5 . . ?
C28 C26 H26A 106.5 . . ?
C27 C26 H26A 106.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.051

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1584298'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H54 B10 N4 O Si'
_chemical_formula_weight         658.99

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.1949(5)
_cell_length_b                   18.8976(7)
_cell_length_c                   16.1057(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.510(2)
_cell_angle_gamma                90
_cell_volume                     4014.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    226
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45299
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.662
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7274
_reflns_number_gt                4049
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+2.0544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7274
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.01737(13) 0.18717(10) 0.33404(12) 0.0551(5) Uani 1 1 d . . . . .
Si1 Si 0.11679(6) 0.13837(4) 0.31356(5) 0.0453(2) Uani 1 1 d . . . . .
B3 B 0.2392(3) 0.26156(19) 0.2557(2) 0.0574(9) Uani 1 1 d . . . . .
H3 H 0.2070 0.2994 0.2997 0.069 Uiso 1 1 calc R U . . .
B4 B 0.3709(3) 0.25357(18) 0.2390(2) 0.0539(9) Uani 1 1 d . . . . .
H4 H 0.4259 0.2868 0.2735 0.065 Uiso 1 1 calc R U . . .
B5 B 0.3982(2) 0.16137(17) 0.2141(2) 0.0459(8) Uani 1 1 d . . . . .
H5 H 0.4668 0.1379 0.2431 0.055 Uiso 1 1 calc R U . . .
B6 B 0.3158(2) 0.07658(18) 0.1837(2) 0.0458(8) Uani 1 1 d . . . . .
B7 B 0.1767(3) 0.23617(19) 0.1621(2) 0.0588(10) Uani 1 1 d . . . . .
H7 H 0.1015 0.2577 0.1452 0.071 Uiso 1 1 calc R U . . .
B8 B 0.2889(3) 0.2873(2) 0.1590(2) 0.0651(11) Uani 1 1 d . . . . .
H8 H 0.2893 0.3431 0.1396 0.078 Uiso 1 1 calc R U . . .
B9 B 0.3891(3) 0.22965(19) 0.1353(2) 0.0567(9) Uani 1 1 d . . . . .
H9 H 0.4557 0.2492 0.1028 0.068 Uiso 1 1 calc R U . . .
B10 B 0.3416(3) 0.14409(19) 0.1144(2) 0.0514(9) Uani 1 1 d . . . . .
H10 H 0.3758 0.1146 0.0634 0.062 Uiso 1 1 calc R U . . .
B11 B 0.2104(3) 0.14458(19) 0.1402(2) 0.0505(8) Uani 1 1 d . . . . .
H11 H 0.1489 0.1094 0.1184 0.061 Uiso 1 1 calc R U . . .
B12 B 0.2670(3) 0.2185(2) 0.0867(2) 0.0630(10) Uani 1 1 d . . . . .
H12 H 0.2501 0.2301 0.0209 0.076 Uiso 1 1 calc R U . . .
C1 C 0.30602(19) 0.18624(14) 0.27994(16) 0.0442(7) Uani 1 1 d . . . . .
C2 C 0.20111(19) 0.17703(14) 0.23693(16) 0.0437(7) Uani 1 1 d . . . . .
C11 C 0.3051(2) 0.16375(16) 0.37083(17) 0.0491(7) Uani 1 1 d . . . . .
C12 C 0.4765(2) 0.1938(2) 0.4154(2) 0.0705(10) Uani 1 1 d . . . . .
H12A H 0.4898 0.1975 0.3559 0.085 Uiso 1 1 calc R U . . .
C13 C 0.4857(3) 0.2666(3) 0.4555(3) 0.1168(17) Uani 1 1 d . . . . .
H13A H 0.5529 0.2846 0.4482 0.175 Uiso 1 1 calc R U . . .
H13B H 0.4372 0.2981 0.4298 0.175 Uiso 1 1 calc R U . . .
H13C H 0.4729 0.2628 0.5137 0.175 Uiso 1 1 calc R U . . .
C14 C 0.5492(3) 0.1423(3) 0.4552(3) 0.1165(17) Uani 1 1 d . . . . .
H14A H 0.6173 0.1589 0.4488 0.175 Uiso 1 1 calc R U . . .
H14B H 0.5353 0.1381 0.5132 0.175 Uiso 1 1 calc R U . . .
H14C H 0.5416 0.0969 0.4290 0.175 Uiso 1 1 calc R U . . .
C15 C 0.1990(2) 0.1044(2) 0.47463(19) 0.0677(9) Uani 1 1 d . . . . .
H15A H 0.2385 0.1338 0.5138 0.081 Uiso 1 1 calc R U . . .
C16 C 0.0893(3) 0.1061(2) 0.5009(2) 0.0900(13) Uani 1 1 d . . . . .
H16A H 0.0844 0.0858 0.5552 0.135 Uiso 1 1 calc R U . . .
H16B H 0.0659 0.1542 0.5019 0.135 Uiso 1 1 calc R U . . .
H16C H 0.0483 0.0793 0.4620 0.135 Uiso 1 1 calc R U . . .
C17 C 0.2431(3) 0.0309(2) 0.4778(2) 0.1079(15) Uani 1 1 d . . . . .
H17A H 0.2360 0.0117 0.5325 0.162 Uiso 1 1 calc R U . . .
H17B H 0.2077 0.0014 0.4381 0.162 Uiso 1 1 calc R U . . .
H17C H 0.3136 0.0328 0.4648 0.162 Uiso 1 1 calc R U . . .
C18 C 0.3598(2) 0.00419(16) 0.14782(19) 0.0548(8) Uani 1 1 d . . . . .
C19 C 0.3942(3) -0.0931(2) 0.0744(3) 0.0868(13) Uani 1 1 d . . . . .
C20 C 0.4565(3) -0.09319(19) 0.1406(3) 0.0871(13) Uani 1 1 d . . . . .
C21 C 0.2535(3) -0.0095(2) 0.0210(2) 0.0915(12) Uani 1 1 d . . . . .
H21A H 0.2317 0.0372 0.0398 0.110 Uiso 1 1 calc R U . . .
C22 C 0.1618(3) -0.0578(3) 0.0258(3) 0.137(2) Uani 1 1 d . . . . .
H22A H 0.1098 -0.0417 -0.0126 0.206 Uiso 1 1 calc R U . . .
H22B H 0.1809 -0.1052 0.0117 0.206 Uiso 1 1 calc R U . . .
H22C H 0.1366 -0.0570 0.0811 0.206 Uiso 1 1 calc R U . . .
C23 C 0.2895(5) 0.0000(3) -0.0677(3) 0.156(2) Uani 1 1 d . . . . .
H23A H 0.2336 0.0147 -0.1029 0.234 Uiso 1 1 calc R U . . .
H23B H 0.3418 0.0353 -0.0683 0.234 Uiso 1 1 calc R U . . .
H23C H 0.3157 -0.0441 -0.0875 0.234 Uiso 1 1 calc R U . . .
C24 C 0.3856(4) -0.1484(2) 0.0067(3) 0.147(2) Uani 1 1 d . . . . .
H24A H 0.3341 -0.1345 -0.0333 0.220 Uiso 1 1 calc R U . . .
H24B H 0.4494 -0.1527 -0.0202 0.220 Uiso 1 1 calc R U . . .
H24C H 0.3678 -0.1931 0.0305 0.220 Uiso 1 1 calc R U . . .
C25 C 0.5355(3) -0.1476(2) 0.1627(4) 0.139(2) Uani 1 1 d . . . . .
H25A H 0.5696 -0.1344 0.2138 0.208 Uiso 1 1 calc R U . . .
H25B H 0.5037 -0.1929 0.1693 0.208 Uiso 1 1 calc R U . . .
H25C H 0.5839 -0.1503 0.1193 0.208 Uiso 1 1 calc R U . . .
C26 C 0.4762(2) -0.01404(19) 0.2695(2) 0.0703(10) Uani 1 1 d . . . . .
H26A H 0.4416 0.0297 0.2852 0.084 Uiso 1 1 calc R U . . .
C27 C 0.4494(4) -0.0688(2) 0.3349(3) 0.1365(19) Uani 1 1 d . . . . .
H27A H 0.4777 -0.0547 0.3878 0.205 Uiso 1 1 calc R U . . .
H27B H 0.3771 -0.0722 0.3382 0.205 Uiso 1 1 calc R U . . .
H27C H 0.4766 -0.1140 0.3197 0.205 Uiso 1 1 calc R U . . .
C28 C 0.5883(3) 0.0041(3) 0.2676(3) 0.1133(15) Uani 1 1 d . . . . .
H28A H 0.6123 0.0163 0.3225 0.170 Uiso 1 1 calc R U . . .
H28B H 0.6254 -0.0361 0.2481 0.170 Uiso 1 1 calc R U . . .
H28C H 0.5981 0.0434 0.2309 0.170 Uiso 1 1 calc R U . . .
C29 C 0.0413(2) 0.05865(15) 0.28900(17) 0.0474(7) Uani 1 1 d . . . . .
C30 C 0.0636(2) -0.00994(16) 0.2641(2) 0.0626(9) Uani 1 1 d . . . . .
H30A H 0.1307 -0.0231 0.2564 0.075 Uiso 1 1 calc R U . . .
C31 C -0.0126(3) -0.05836(18) 0.2507(2) 0.0778(10) Uani 1 1 d . . . . .
H31A H 0.0031 -0.1041 0.2339 0.093 Uiso 1 1 calc R U . . .
C32 C -0.1118(3) -0.03975(19) 0.2620(2) 0.0803(11) Uani 1 1 d . . . . .
H32A H -0.1627 -0.0731 0.2528 0.096 Uiso 1 1 calc R U . . .
C33 C -0.1371(2) 0.02748(18) 0.2866(2) 0.0676(9) Uani 1 1 d . . . . .
H33A H -0.2045 0.0400 0.2939 0.081 Uiso 1 1 calc R U . . .
C34 C -0.0599(2) 0.07626(15) 0.30049(17) 0.0504(7) Uani 1 1 d . . . . .
C35 C -0.0788(2) 0.15122(16) 0.33016(19) 0.0532(8) Uani 1 1 d . . . . .
H35A H -0.1049 0.1488 0.3865 0.064 Uiso 1 1 calc R U . . .
C36 C -0.1537(2) 0.19219(15) 0.2763(2) 0.0521(8) Uani 1 1 d . . . . .
C37 C -0.1348(2) 0.20633(19) 0.1946(2) 0.0716(10) Uani 1 1 d . . . . .
H37A H -0.0751 0.1902 0.1718 0.086 Uiso 1 1 calc R U . . .
C38 C -0.2027(3) 0.2440(2) 0.1458(2) 0.0835(11) Uani 1 1 d . . . . .
H38A H -0.1879 0.2536 0.0908 0.100 Uiso 1 1 calc R U . . .
C39 C -0.2914(3) 0.2673(2) 0.1774(3) 0.0862(11) Uani 1 1 d . . . . .
H39A H -0.3375 0.2925 0.1442 0.103 Uiso 1 1 calc R U . . .
C40 C -0.3120(3) 0.2533(2) 0.2583(3) 0.0974(14) Uani 1 1 d . . . . .
H40A H -0.3729 0.2683 0.2801 0.117 Uiso 1 1 calc R U . . .
C41 C -0.2425(2) 0.21673(19) 0.3084(2) 0.0779(11) Uani 1 1 d . . . . .
H41A H -0.2561 0.2088 0.3640 0.094 Uiso 1 1 calc R U . . .
N1 N 0.37404(19) 0.16628(16) 0.42657(15) 0.0678(8) Uani 1 1 d . . . . .
N2 N 0.20898(16) 0.13556(13) 0.39052(13) 0.0500(6) Uani 1 1 d . . . . .
N3 N 0.3347(2) -0.03201(15) 0.07823(18) 0.0704(8) Uani 1 1 d . . . . .
N4 N 0.4343(2) -0.03349(13) 0.18683(19) 0.0635(7) Uani 1 1 d . . . . .
H1 H 0.2839(16) 0.0660(11) 0.2455(14) 0.035(6) 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
O1 C35 1.439(3) . ?
O1 Si1 1.6441(19) . ?
Si1 N2 1.714(2) . ?
Si1 C2 1.835(3) . ?
Si1 C29 1.843(3) . ?
B3 C2 1.699(4) . ?
B3 C1 1.714(4) . ?
B3 B7 1.766(5) . ?
B3 B4 1.772(5) . ?
B3 B8 1.773(5) . ?
B4 C1 1.678(4) . ?
B4 B9 1.752(5) . ?
B4 B8 1.778(5) . ?
B4 B5 1.826(5) . ?
B5 C1 1.701(4) . ?
B5 B10 1.784(5) . ?
B5 B9 1.811(5) . ?
B5 B6 1.991(5) . ?
B6 C18 1.600(4) . ?
B6 B10 1.735(5) . ?
B6 B11 2.006(5) . ?
B7 C2 1.669(4) . ?
B7 B12 1.755(5) . ?
B7 B8 1.769(5) . ?
B7 B11 1.824(5) . ?
B8 B9 1.762(5) . ?
B8 B12 1.764(6) . ?
B9 B10 1.763(5) . ?
B9 B12 1.784(5) . ?
B10 B12 1.766(5) . ?
B10 B11 1.791(5) . ?
B11 C2 1.682(4) . ?
B11 B12 1.813(5) . ?
C1 C11 1.525(4) . ?
C1 C2 1.541(4) . ?
C11 N1 1.262(3) . ?
C11 N2 1.419(3) . ?
C12 N1 1.464(4) . ?
C12 C14 1.498(5) . ?
C12 C13 1.523(5) . ?
C15 N2 1.486(4) . ?
C15 C17 1.506(5) . ?
C15 C16 1.519(4) . ?
C18 N3 1.347(4) . ?
C18 N4 1.354(4) . ?
C19 C20 1.328(6) . ?
C19 N3 1.398(5) . ?
C19 C24 1.513(5) . ?
C20 N4 1.388(4) . ?
C20 C25 1.501(5) . ?
C21 N3 1.458(5) . ?
C21 C22 1.519(6) . ?
C21 C23 1.527(6) . ?
C26 N4 1.475(4) . ?
C26 C28 1.519(5) . ?
C26 C27 1.525(5) . ?
C29 C30 1.391(4) . ?
C29 C34 1.393(4) . ?
C30 C31 1.372(4) . ?
C31 C32 1.373(5) . ?
C32 C33 1.375(5) . ?
C33 C34 1.387(4) . ?
C34 C35 1.518(4) . ?
C35 C36 1.512(4) . ?
C36 C37 1.372(4) . ?
C36 C41 1.373(4) . ?
C37 C38 1.374(4) . ?
C38 C39 1.363(5) . ?
C39 C40 1.363(5) . ?
C40 C41 1.389(5) . ?

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
C35 O1 Si1 115.69(17) . . ?
O1 Si1 N2 115.28(11) . . ?
O1 Si1 C2 114.37(11) . . ?
N2 Si1 C2 93.86(11) . . ?
O1 Si1 C29 94.13(11) . . ?
N2 Si1 C29 119.93(12) . . ?
C2 Si1 C29 120.99(13) . . ?
C2 B3 C1 53.69(16) . . ?
C2 B3 B7 57.54(18) . . ?
C1 B3 B7 101.2(2) . . ?
C2 B3 B4 100.4(2) . . ?
C1 B3 B4 57.54(18) . . ?
B7 B3 B4 106.6(3) . . ?
C2 B3 B8 102.5(3) . . ?
C1 B3 B8 103.2(2) . . ?
B7 B3 B8 60.0(2) . . ?
B4 B3 B8 60.2(2) . . ?
C1 B4 B9 105.2(2) . . ?
C1 B4 B3 59.50(18) . . ?
B9 B4 B3 109.0(3) . . ?
C1 B4 B8 104.4(2) . . ?
B9 B4 B8 59.9(2) . . ?
B3 B4 B8 59.9(2) . . ?
C1 B4 B5 57.89(17) . . ?
B9 B4 B5 60.79(19) . . ?
B3 B4 B5 108.4(2) . . ?
B8 B4 B5 107.6(3) . . ?
C1 B5 B10 108.8(2) . . ?
C1 B5 B9 101.8(2) . . ?
B10 B5 B9 58.73(19) . . ?
C1 B5 B4 56.70(17) . . ?
B10 B5 B4 107.0(2) . . ?
B9 B5 B4 57.59(19) . . ?
C1 B5 B6 88.90(19) . . ?
B10 B5 B6 54.38(17) . . ?
B9 B5 B6 112.0(2) . . ?
B4 B5 B6 135.4(2) . . ?
C18 B6 B10 108.5(2) . . ?
C18 B6 B5 125.2(2) . . ?
B10 B6 B5 56.74(18) . . ?
C18 B6 B11 132.6(2) . . ?
B10 B6 B11 56.63(18) . . ?
B5 B6 B11 86.5(2) . . ?
C2 B7 B12 104.5(2) . . ?
C2 B7 B3 59.23(19) . . ?
B12 B7 B3 109.4(3) . . ?
C2 B7 B8 103.9(2) . . ?
B12 B7 B8 60.1(2) . . ?
B3 B7 B8 60.2(2) . . ?
C2 B7 B11 57.37(17) . . ?
B12 B7 B11 60.8(2) . . ?
B3 B7 B11 108.2(2) . . ?
B8 B7 B11 107.7(3) . . ?
B9 B8 B12 60.8(2) . . ?
B9 B8 B7 107.5(3) . . ?
B12 B8 B7 59.6(2) . . ?
B9 B8 B3 108.5(3) . . ?
B12 B8 B3 108.7(3) . . ?
B7 B8 B3 59.8(2) . . ?
B9 B8 B4 59.3(2) . . ?
B12 B8 B4 107.5(3) . . ?
B7 B8 B4 106.2(2) . . ?
B3 B8 B4 59.9(2) . . ?
B4 B9 B8 60.8(2) . . ?
B4 B9 B10 111.2(2) . . ?
B8 B9 B10 110.1(3) . . ?
B4 B9 B12 107.7(3) . . ?
B8 B9 B12 59.7(2) . . ?
B10 B9 B12 59.7(2) . . ?
B4 B9 B5 61.62(19) . . ?
B8 B9 B5 109.0(2) . . ?
B10 B9 B5 59.87(19) . . ?
B12 B9 B5 105.5(2) . . ?
B6 B10 B9 128.7(3) . . ?
B6 B10 B12 129.1(3) . . ?
B9 B10 B12 60.7(2) . . ?
B6 B10 B5 68.89(19) . . ?
B9 B10 B5 61.40(19) . . ?
B12 B10 B5 107.4(3) . . ?
B6 B10 B11 69.36(19) . . ?
B9 B10 B11 107.0(3) . . ?
B12 B10 B11 61.3(2) . . ?
B5 B10 B11 100.1(2) . . ?
C2 B11 B10 108.2(2) . . ?
C2 B11 B12 101.6(2) . . ?
B10 B11 B12 58.70(19) . . ?
C2 B11 B7 56.69(18) . . ?
B10 B11 B7 107.0(2) . . ?
B12 B11 B7 57.7(2) . . ?
C2 B11 B6 88.69(19) . . ?
B10 B11 B6 54.00(17) . . ?
B12 B11 B6 111.6(2) . . ?
B7 B11 B6 135.3(2) . . ?
B7 B12 B8 60.4(2) . . ?
B7 B12 B10 111.1(2) . . ?
B8 B12 B10 109.8(3) . . ?
B7 B12 B9 107.2(3) . . ?
B8 B12 B9 59.5(2) . . ?
B10 B12 B9 59.6(2) . . ?
B7 B12 B11 61.4(2) . . ?
B8 B12 B11 108.4(3) . . ?
B10 B12 B11 60.02(19) . . ?
B9 B12 B11 105.1(2) . . ?
C11 C1 C2 111.7(2) . . ?
C11 C1 B4 127.3(2) . . ?
C2 C1 B4 111.7(2) . . ?
C11 C1 B5 123.1(2) . . ?
C2 C1 B5 109.7(2) . . ?
B4 C1 B5 65.41(18) . . ?
C11 C1 B3 115.7(2) . . ?
C2 C1 B3 62.68(18) . . ?
B4 C1 B3 62.96(19) . . ?
B5 C1 B3 117.4(2) . . ?
C1 C2 B7 113.8(2) . . ?
C1 C2 B11 111.8(2) . . ?
B7 C2 B11 65.9(2) . . ?
C1 C2 B3 63.63(18) . . ?
B7 C2 B3 63.2(2) . . ?
B11 C2 B3 118.6(2) . . ?
C1 C2 Si1 107.21(18) . . ?
B7 C2 Si1 130.1(2) . . ?
B11 C2 Si1 122.6(2) . . ?
B3 C2 Si1 115.9(2) . . ?
N1 C11 N2 119.2(3) . . ?
N1 C11 C1 130.4(3) . . ?
N2 C11 C1 110.4(2) . . ?
N1 C12 C14 107.5(3) . . ?
N1 C12 C13 109.4(3) . . ?
C14 C12 C13 111.2(3) . . ?
N2 C15 C17 110.7(3) . . ?
N2 C15 C16 110.7(3) . . ?
C17 C15 C16 112.3(3) . . ?
N3 C18 N4 106.2(3) . . ?
N3 C18 B6 130.6(3) . . ?
N4 C18 B6 123.2(3) . . ?
C20 C19 N3 107.6(3) . . ?
C20 C19 C24 127.6(4) . . ?
N3 C19 C24 124.8(5) . . ?
C19 C20 N4 107.1(3) . . ?
C19 C20 C25 127.1(4) . . ?
N4 C20 C25 125.8(5) . . ?
N3 C21 C22 111.5(4) . . ?
N3 C21 C23 112.6(4) . . ?
C22 C21 C23 112.7(4) . . ?
N4 C26 C28 112.4(3) . . ?
N4 C26 C27 111.5(3) . . ?
C28 C26 C27 114.3(3) . . ?
C30 C29 C34 118.2(3) . . ?
C30 C29 Si1 134.9(2) . . ?
C34 C29 Si1 106.9(2) . . ?
C31 C30 C29 120.4(3) . . ?
C30 C31 C32 120.4(3) . . ?
C31 C32 C33 121.0(3) . . ?
C32 C33 C34 118.5(3) . . ?
C33 C34 C29 121.5(3) . . ?
C33 C34 C35 123.0(3) . . ?
C29 C34 C35 115.5(2) . . ?
O1 C35 C36 110.2(2) . . ?
O1 C35 C34 107.6(2) . . ?
C36 C35 C34 114.0(2) . . ?
C37 C36 C41 118.3(3) . . ?
C37 C36 C35 121.2(3) . . ?
C41 C36 C35 120.5(3) . . ?
C36 C37 C38 121.1(3) . . ?
C39 C38 C37 120.4(4) . . ?
C38 C39 C40 119.3(4) . . ?
C39 C40 C41 120.4(3) . . ?
C36 C41 C40 120.4(3) . . ?
C11 N1 C12 125.2(3) . . ?
C11 N2 C15 117.0(2) . . ?
C11 N2 Si1 116.62(18) . . ?
C15 N2 Si1 126.38(19) . . ?
C18 N3 C19 109.2(3) . . ?
C18 N3 C21 122.6(3) . . ?
C19 N3 C21 128.1(3) . . ?
C18 N4 C20 109.8(3) . . ?
C18 N4 C26 122.6(3) . . ?
C20 N4 C26 127.4(3) . . ?

_refine_diff_density_max         0.209
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.038

_shelxl_version_number           2014/6



####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1584297'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-12-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H62 B10 N4 Si'
_chemical_formula_weight         747.13

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.0349(5)
_cell_length_b                   20.6925(5)
_cell_length_c                   21.5296(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8925.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    253
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             3200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59483
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.702
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8065
_reflns_number_gt                5712
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1134P)²+5.9646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8065
_refine_ls_number_parameters     505
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.2087
_refine_ls_wR_factor_gt          0.1784
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.14852(2) 0.17877(2) 0.59244(2) 0.02793(7) Uani 1 1 d . . . . .
C1 C 0.19502(5) 0.07445(5) 0.67478(5) 0.0311(3) Uani 1 1 d . . . . .
C2 C 0.13027(5) 0.09282(5) 0.63110(4) 0.0301(3) Uani 1 1 d . . . . .
C11 C 0.24447(5) 0.13011(5) 0.67401(5) 0.0348(3) Uani 1 1 d . . . . .
C12 C 0.33493(6) 0.08126(6) 0.73352(6) 0.0599(4) Uani 1 1 d . . . . .
H12A H 0.3023 0.0474 0.7431 0.072 Uiso 1 1 calc R U . . .
C13 C 0.35814(9) 0.11312(9) 0.79331(8) 0.0992(6) Uani 1 1 d . . . . .
H13A H 0.3794 0.0815 0.8193 0.149 Uiso 1 1 calc R U . . .
H13B H 0.3893 0.1469 0.7837 0.149 Uiso 1 1 calc R U . . .
H13C H 0.3204 0.1311 0.8147 0.149 Uiso 1 1 calc R U . . .
C14 C 0.39264(8) 0.05244(9) 0.69821(10) 0.1063(7) Uani 1 1 d . . . . .
H14A H 0.4133 0.0194 0.7229 0.159 Uiso 1 1 calc R U . . .
H14B H 0.3767 0.0340 0.6601 0.159 Uiso 1 1 calc R U . . .
H14C H 0.4247 0.0856 0.6892 0.159 Uiso 1 1 calc R U . . .
C15 C 0.25815(5) 0.24451(5) 0.64664(5) 0.0414(3) Uani 1 1 d . . . . .
H15A H 0.2296 0.2783 0.6289 0.050 Uiso 1 1 calc R U . . .
C16 C 0.31988(6) 0.24218(7) 0.60539(7) 0.0628(4) Uani 1 1 d . . . . .
H16A H 0.3437 0.2823 0.6087 0.094 Uiso 1 1 calc R U . . .
H16B H 0.3482 0.2073 0.6184 0.094 Uiso 1 1 calc R U . . .
H16C H 0.3066 0.2355 0.5630 0.094 Uiso 1 1 calc R U . . .
C17 C 0.27446(7) 0.26713(6) 0.71279(6) 0.0634(4) Uani 1 1 d . . . . .
H17A H 0.3005 0.3060 0.7110 0.095 Uiso 1 1 calc R U . . .
H17B H 0.2337 0.2754 0.7349 0.095 Uiso 1 1 calc R U . . .
H17C H 0.2994 0.2341 0.7339 0.095 Uiso 1 1 calc R U . . .
C18 C 0.06127(5) 0.21495(5) 0.61633(5) 0.0340(3) Uani 1 1 d . . . . .
C19 C -0.01946(6) 0.27595(6) 0.65890(6) 0.0516(3) Uani 1 1 d . . . . .
C20 C -0.04608(6) 0.24523(6) 0.60955(6) 0.0522(4) Uani 1 1 d . . . . .
C21 C 0.09721(7) 0.28202(6) 0.70660(5) 0.0526(4) Uani 1 1 d . . . . .
H21A H 0.1377 0.2562 0.7002 0.063 Uiso 1 1 calc R U . . .
C22 C 0.07775(9) 0.27330(8) 0.77447(6) 0.0827(5) Uani 1 1 d . . . . .
H22A H 0.1122 0.2906 0.8006 0.124 Uiso 1 1 calc R U . . .
H22B H 0.0367 0.2957 0.7824 0.124 Uiso 1 1 calc R U . . .
H22C H 0.0721 0.2281 0.7832 0.124 Uiso 1 1 calc R U . . .
C23 C 0.11558(9) 0.35154(7) 0.69047(8) 0.0757(5) Uani 1 1 d . . . . .
H23A H 0.1483 0.3671 0.7194 0.114 Uiso 1 1 calc R U . . .
H23B H 0.1336 0.3531 0.6492 0.114 Uiso 1 1 calc R U . . .
H23C H 0.0764 0.3782 0.6927 0.114 Uiso 1 1 calc R U . . .
C24 C -0.05382(7) 0.32181(7) 0.70238(7) 0.0810(5) Uani 1 1 d . . . . .
H24A H -0.0227 0.3364 0.7333 0.122 Uiso 1 1 calc R U . . .
H24B H -0.0703 0.3582 0.6794 0.122 Uiso 1 1 calc R U . . .
H24C H -0.0904 0.3002 0.7222 0.122 Uiso 1 1 calc R U . . .
C25 C -0.11590(6) 0.25114(8) 0.58502(8) 0.0787(5) Uani 1 1 d . . . . .
H25A H -0.1211 0.2237 0.5494 0.118 Uiso 1 1 calc R U . . .
H25B H -0.1470 0.2383 0.6166 0.118 Uiso 1 1 calc R U . . .
H25C H -0.1243 0.2952 0.5734 0.118 Uiso 1 1 calc R U . . .
C26 C -0.00204(6) 0.16616(6) 0.52805(5) 0.0491(3) Uani 1 1 d . . . . .
H26A H 0.0396 0.1414 0.5252 0.059 Uiso 1 1 calc R U . . .
C27 C -0.05802(7) 0.11669(8) 0.53263(7) 0.0719(5) Uani 1 1 d . . . . .
H27A H -0.0596 0.0916 0.4952 0.108 Uiso 1 1 calc R U . . .
H27B H -0.0500 0.0886 0.5674 0.108 Uiso 1 1 calc R U . . .
H27C H -0.0998 0.1386 0.5383 0.108 Uiso 1 1 calc R U . . .
C28 C -0.00556(7) 0.20737(8) 0.46938(6) 0.0730(5) Uani 1 1 d . . . . .
H28A H -0.0096 0.1798 0.4337 0.109 Uiso 1 1 calc R U . . .
H28B H -0.0436 0.2354 0.4716 0.109 Uiso 1 1 calc R U . . .
H28C H 0.0343 0.2328 0.4659 0.109 Uiso 1 1 calc R U . . .
C29 C 0.16977(5) 0.23492(5) 0.52650(5) 0.0353(3) Uani 1 1 d . . . . .
C30 C 0.16159(5) 0.17226(5) 0.50933(5) 0.0344(3) Uani 1 1 d . . . . .
C31 C 0.18675(6) 0.29290(5) 0.48913(5) 0.0439(3) Uani 1 1 d . . . . .
C32 C 0.21900(7) 0.34605(6) 0.51373(6) 0.0608(4) Uani 1 1 d . . . . .
H32A H 0.2304 0.3459 0.5556 0.073 Uiso 1 1 calc R U . . .
C33 C 0.23474(9) 0.39921(7) 0.47833(7) 0.0760(5) Uani 1 1 d . . . . .
H33A H 0.2570 0.4339 0.4964 0.091 Uiso 1 1 calc R U . . .
C34 C 0.21809(9) 0.40162(7) 0.41719(7) 0.0837(5) Uani 1 1 d . . . . .
H34A H 0.2296 0.4372 0.3931 0.100 Uiso 1 1 calc R U . . .
C35 C 0.18421(10) 0.35083(8) 0.39173(7) 0.0944(6) Uani 1 1 d . . . . .
H35A H 0.1710 0.3527 0.3503 0.113 Uiso 1 1 calc R U . . .
C36 C 0.16925(9) 0.29675(7) 0.42670(6) 0.0728(5) Uani 1 1 d . . . . .
H36A H 0.1471 0.2623 0.4082 0.087 Uiso 1 1 calc R U . . .
C37 C 0.17178(5) 0.13694(5) 0.45029(5) 0.0383(3) Uani 1 1 d . . . . .
C38 C 0.22693(7) 0.14940(8) 0.41394(6) 0.0767(5) Uani 1 1 d . . . . .
H38A H 0.2575 0.1805 0.4268 0.092 Uiso 1 1 calc R U . . .
C39 C 0.23795(8) 0.11690(9) 0.35903(7) 0.0891(6) Uani 1 1 d . . . . .
H39A H 0.2757 0.1264 0.3356 0.107 Uiso 1 1 calc R U . . .
C40 C 0.19479(8) 0.07157(7) 0.33875(6) 0.0701(5) Uani 1 1 d . . . . .
H40A H 0.2028 0.0494 0.3019 0.084 Uiso 1 1 calc R U . . .
C41 C 0.13973(8) 0.05888(8) 0.37273(7) 0.0766(5) Uani 1 1 d . . . . .
H41A H 0.1089 0.0286 0.3586 0.092 Uiso 1 1 calc R U . . .
C42 C 0.12870(7) 0.09057(7) 0.42859(6) 0.0629(4) Uani 1 1 d . . . . .
H42A H 0.0912 0.0801 0.4519 0.075 Uiso 1 1 calc R U . . .
C43 C 1.05505(15) 0.3989(2) 0.5234(2) 0.260(2) Uani 1 1 d D U . . .
H43A H 1.0626 0.3770 0.4847 0.390 Uiso 1 1 calc R U . . .
H43B H 1.0809 0.4379 0.5246 0.390 Uiso 1 1 calc R U . . .
H43C H 1.0681 0.3713 0.5571 0.390 Uiso 1 1 calc R U . . .
C44 C 0.98604(12) 0.41435(12) 0.52903(11) 0.1629(11) Uani 1 1 d D U . . .
C45 C 0.96139(12) 0.44547(12) 0.57940(11) 0.1517(11) Uani 1 1 d D U . . .
H45A H 0.9890 0.4579 0.6120 0.182 Uiso 1 1 calc R U . . .
C46 C 0.89671(13) 0.45745(15) 0.58036(13) 0.1792(13) Uani 1 1 d D U . . .
H46A H 0.8768 0.4774 0.6144 0.215 Uiso 1 1 calc R U . . .
C47 C 0.85955(16) 0.43943(14) 0.52923(11) 0.1817(14) Uani 1 1 d D U . . .
H47A H 0.8139 0.4474 0.5290 0.218 Uiso 1 1 calc R U . . .
C48 C 0.88780(14) 0.41046(13) 0.47953(13) 0.1773(13) Uani 1 1 d D U . . .
H48A H 0.8601 0.3993 0.4466 0.213 Uiso 1 1 calc R U . . .
C49 C 0.95468(13) 0.39626(13) 0.47424(11) 0.1722(12) Uani 1 1 d D U . . .
H49A H 0.9753 0.3777 0.4399 0.207 Uiso 1 1 calc R U . . .
N1 N 0.30323(4) 0.13166(5) 0.69631(5) 0.0482(3) Uani 1 1 d . . . . .
N2 N 0.21764(4) 0.18414(4) 0.64455(4) 0.0323(2) Uani 1 1 d . . . . .
N3 N 0.04662(4) 0.25662(4) 0.66258(4) 0.0402(2) Uani 1 1 d . . . . .
N4 N 0.00417(4) 0.20718(4) 0.58392(4) 0.0401(2) Uani 1 1 d . . . . .
B3 B 0.18550(6) 0.03531(6) 0.60497(6) 0.0354(3) Uani 1 1 d . . . . .
H3 H 0.2182 0.0418 0.5644 0.042 Uiso 1 1 calc R U . . .
B4 B 0.21229(6) -0.00684(6) 0.67266(6) 0.0393(3) Uani 1 1 d . . . . .
H4 H 0.2626 -0.0279 0.6760 0.047 Uiso 1 1 calc R U . . .
B5 B 0.17251(6) 0.02931(6) 0.73815(6) 0.0416(3) Uani 1 1 d . . . . .
H5 H 0.1972 0.0317 0.7838 0.050 Uiso 1 1 calc R U . . .
B6 B 0.12166(6) 0.09272(6) 0.71089(5) 0.0374(3) Uani 1 1 d . . . . .
H6 H 0.1131 0.1366 0.7386 0.045 Uiso 1 1 calc R U . . .
B7 B 0.09833(6) 0.02456(6) 0.59779(6) 0.0409(3) Uani 1 1 d . . . . .
H7 H 0.0738 0.0238 0.5521 0.049 Uiso 1 1 calc R U . . .
B8 B 0.14938(7) -0.04037(6) 0.62411(7) 0.0466(4) Uani 1 1 d . . . . .
H8 H 0.1582 -0.0838 0.5958 0.056 Uiso 1 1 calc R U . . .
B9 B 0.14177(7) -0.04392(6) 0.70673(7) 0.0478(4) Uani 1 1 d . . . . .
H9 H 0.1458 -0.0899 0.7321 0.057 Uiso 1 1 calc R U . . .
B10 B 0.08568(7) 0.01799(7) 0.73075(7) 0.0490(4) Uani 1 1 d . . . . .
H10 H 0.0532 0.0123 0.7716 0.059 Uiso 1 1 calc R U . . .
B11 B 0.05931(6) 0.05995(7) 0.66264(6) 0.0442(4) Uani 1 1 d . . . . .
H11 H 0.0096 0.0822 0.6590 0.053 Uiso 1 1 calc R U . . .
B12 B 0.07102(7) -0.02498(7) 0.66003(7) 0.0515(4) Uani 1 1 d . . . . .
H12 H 0.0289 -0.0587 0.6550 0.062 Uiso 1 1 calc R U . . .


_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
Si1 N2 1.7858(8) . ?
Si1 C30 1.8134(10) . ?
Si1 C29 1.8832(10) . ?
Si1 C18 1.9698(10) . ?
Si1 C2 1.9974(10) . ?
C1 C11 1.5193(14) . ?
C1 C2 1.6468(13) . ?
C1 B6 1.7051(15) . ?
C1 B5 1.7138(16) . ?
C1 B4 1.7178(15) . ?
C1 B3 1.7180(15) . ?
C2 B7 1.7084(16) . ?
C2 B11 1.7159(16) . ?
C2 B3 1.7197(15) . ?
C2 B6 1.7265(15) . ?
C11 N1 1.2718(14) . ?
C11 N2 1.3933(13) . ?
C12 N1 1.4606(16) . ?
C12 C14 1.507(2) . ?
C12 C13 1.519(2) . ?
C15 N2 1.4904(13) . ?
C15 C16 1.5232(17) . ?
C15 C17 1.5345(17) . ?
C18 N3 1.3496(13) . ?
C18 N4 1.3498(13) . ?
C19 C20 1.3481(18) . ?
C19 N3 1.3851(15) . ?
C19 C24 1.5002(19) . ?
C20 N4 1.3921(15) . ?
C20 C25 1.5003(17) . ?
C21 N3 1.4839(15) . ?
C21 C22 1.5230(18) . ?
C21 C23 1.5248(19) . ?
C26 N4 1.4773(15) . ?
C26 C27 1.5217(19) . ?
C26 C28 1.5255(19) . ?
C29 C30 1.3580(15) . ?
C29 C31 1.4842(15) . ?
C30 C37 1.4804(14) . ?
C31 C32 1.3813(17) . ?
C31 C36 1.3913(17) . ?
C32 C33 1.3750(19) . ?
C33 C34 1.359(2) . ?
C34 C35 1.366(2) . ?
C35 C36 1.382(2) . ?
C37 C42 1.3726(18) . ?
C37 C38 1.3784(18) . ?
C38 C39 1.378(2) . ?
C39 C40 1.349(2) . ?
C40 C41 1.349(2) . ?
C41 C42 1.388(2) . ?
C43 C44 1.424(4) . ?
C44 C45 1.354(3) . ?
C44 C49 1.388(3) . ?
C45 C46 1.320(3) . ?
C46 C47 1.380(4) . ?
C47 C48 1.351(4) . ?
C48 C49 1.377(4) . ?
B3 B7 1.7672(17) . ?
B3 B8 1.7736(17) . ?
B3 B4 1.7812(17) . ?
B4 B9 1.7672(18) . ?
B4 B8 1.7783(19) . ?
B4 B5 1.7841(18) . ?
B5 B6 1.7618(18) . ?
B5 B10 1.7625(19) . ?
B5 B9 1.7700(19) . ?
B6 B10 1.7589(19) . ?
B6 B11 1.7606(18) . ?
B7 B11 1.7597(19) . ?
B7 B12 1.774(2) . ?
B7 B8 1.7812(18) . ?
B8 B12 1.779(2) . ?
B8 B9 1.787(2) . ?
B9 B10 1.7809(19) . ?
B9 B12 1.781(2) . ?
B10 B11 1.7842(19) . ?
B10 B12 1.788(2) . ?
B11 B12 1.774(2) . ?

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
N2 Si1 C30 120.83(4) . . ?
N2 Si1 C29 105.06(4) . . ?
C30 Si1 C29 43.05(5) . . ?
N2 Si1 C18 120.03(4) . . ?
C30 Si1 C18 114.46(4) . . ?
C29 Si1 C18 99.38(4) . . ?
N2 Si1 C2 86.30(4) . . ?
C30 Si1 C2 111.81(4) . . ?
C29 Si1 C2 154.81(4) . . ?
C18 Si1 C2 93.85(4) . . ?
C11 C1 C2 109.42(8) . . ?
C11 C1 B6 113.51(8) . . ?
C2 C1 B6 61.98(6) . . ?
C11 C1 B5 126.40(8) . . ?
C2 C1 B5 111.91(8) . . ?
B6 C1 B5 62.03(7) . . ?
C11 C1 B4 127.63(8) . . ?
C2 C1 B4 111.69(8) . . ?
B6 C1 B4 113.76(8) . . ?
B5 C1 B4 62.65(7) . . ?
C11 C1 B3 114.84(8) . . ?
C2 C1 B3 61.43(6) . . ?
B6 C1 B3 114.07(8) . . ?
B5 C1 B3 114.23(8) . . ?
B4 C1 B3 62.45(7) . . ?
C1 C2 B7 110.12(8) . . ?
C1 C2 B11 109.58(8) . . ?
B7 C2 B11 61.85(7) . . ?
C1 C2 B3 61.33(6) . . ?
B7 C2 B3 62.06(7) . . ?
B11 C2 B3 112.84(8) . . ?
C1 C2 B6 60.67(6) . . ?
B7 C2 B6 112.29(8) . . ?
B11 C2 B6 61.52(7) . . ?
B3 C2 B6 112.89(8) . . ?
C1 C2 Si1 107.42(6) . . ?
B7 C2 Si1 129.03(7) . . ?
B11 C2 Si1 132.03(7) . . ?
B3 C2 Si1 111.23(6) . . ?
B6 C2 Si1 115.72(7) . . ?
N1 C11 N2 120.57(9) . . ?
N1 C11 C1 128.22(9) . . ?
N2 C11 C1 111.21(8) . . ?
N1 C12 C14 109.85(12) . . ?
N1 C12 C13 106.73(11) . . ?
C14 C12 C13 111.38(13) . . ?
N2 C15 C16 113.46(9) . . ?
N2 C15 C17 113.55(9) . . ?
C16 C15 C17 112.20(10) . . ?
N3 C18 N4 105.85(9) . . ?
N3 C18 Si1 128.95(8) . . ?
N4 C18 Si1 124.88(7) . . ?
C20 C19 N3 106.68(10) . . ?
C20 C19 C24 127.48(12) . . ?
N3 C19 C24 125.84(11) . . ?
C19 C20 N4 107.04(10) . . ?
C19 C20 C25 127.44(12) . . ?
N4 C20 C25 125.51(12) . . ?
N3 C21 C22 113.31(11) . . ?
N3 C21 C23 110.71(10) . . ?
C22 C21 C23 113.08(12) . . ?
N4 C26 C27 113.31(10) . . ?
N4 C26 C28 110.92(11) . . ?
C27 C26 C28 113.31(11) . . ?
C30 C29 C31 130.68(9) . . ?
C30 C29 Si1 65.73(6) . . ?
C31 C29 Si1 163.59(8) . . ?
C29 C30 C37 133.51(10) . . ?
C29 C30 Si1 71.21(6) . . ?
C37 C30 Si1 154.66(8) . . ?
C32 C31 C36 116.28(11) . . ?
C32 C31 C29 122.89(10) . . ?
C36 C31 C29 120.82(11) . . ?
C33 C32 C31 122.12(12) . . ?
C34 C33 C32 120.67(14) . . ?
C33 C34 C35 118.85(14) . . ?
C34 C35 C36 120.81(14) . . ?
C35 C36 C31 121.21(13) . . ?
C42 C37 C38 116.20(11) . . ?
C42 C37 C30 123.42(10) . . ?
C38 C37 C30 120.38(11) . . ?
C39 C38 C37 121.63(14) . . ?
C40 C39 C38 120.96(15) . . ?
C39 C40 C41 118.95(13) . . ?
C40 C41 C42 120.54(14) . . ?
C37 C42 C41 121.69(13) . . ?
C45 C44 C49 130.1(2) . . ?
C45 C44 C43 121.9(3) . . ?
C49 C44 C43 107.9(3) . . ?
C46 C45 C44 117.4(2) . . ?
C45 C46 C47 117.8(3) . . ?
C48 C47 C46 121.7(3) . . ?
C47 C48 C49 124.6(3) . . ?
C48 C49 C44 108.2(2) . . ?
C11 N1 C12 126.27(10) . . ?
C11 N2 C15 116.67(8) . . ?
C11 N2 Si1 122.36(7) . . ?
C15 N2 Si1 119.57(6) . . ?
C18 N3 C19 110.50(9) . . ?
C18 N3 C21 123.29(9) . . ?
C19 N3 C21 125.95(9) . . ?
C18 N4 C20 109.92(9) . . ?
C18 N4 C26 124.11(9) . . ?
C20 N4 C26 125.93(9) . . ?
C1 B3 C2 57.24(6) . . ?
C1 B3 B7 104.21(8) . . ?
C2 B3 B7 58.66(6) . . ?
C1 B3 B8 104.96(9) . . ?
C2 B3 B8 105.81(8) . . ?
B7 B3 B8 60.40(7) . . ?
C1 B3 B4 58.77(6) . . ?
C2 B3 B4 105.37(8) . . ?
B7 B3 B4 107.92(9) . . ?
B8 B3 B4 60.03(7) . . ?
C1 B4 B9 104.66(8) . . ?
C1 B4 B8 104.77(8) . . ?
B9 B4 B8 60.53(8) . . ?
C1 B4 B3 58.78(6) . . ?
B9 B4 B3 108.14(9) . . ?
B8 B4 B3 59.77(7) . . ?
C1 B4 B5 58.57(7) . . ?
B9 B4 B5 59.79(7) . . ?
B8 B4 B5 108.15(9) . . ?
B3 B4 B5 107.87(8) . . ?
C1 B5 B6 58.74(6) . . ?
C1 B5 B10 105.08(9) . . ?
B6 B5 B10 59.88(7) . . ?
C1 B5 B9 104.70(9) . . ?
B6 B5 B9 108.00(9) . . ?
B10 B5 B9 60.55(8) . . ?
C1 B5 B4 58.78(7) . . ?
B6 B5 B4 107.89(9) . . ?
B10 B5 B4 108.29(9) . . ?
B9 B5 B4 59.63(7) . . ?
C1 B6 C2 57.35(6) . . ?
C1 B6 B10 105.61(9) . . ?
C2 B6 B10 106.49(9) . . ?
C1 B6 B11 104.89(8) . . ?
C2 B6 B11 58.94(7) . . ?
B10 B6 B11 60.92(8) . . ?
C1 B6 B5 59.23(7) . . ?
C2 B6 B5 105.94(8) . . ?
B10 B6 B5 60.08(7) . . ?
B11 B6 B5 108.66(9) . . ?
C2 B7 B11 59.29(7) . . ?
C2 B7 B3 59.28(6) . . ?
B11 B7 B3 108.50(9) . . ?
C2 B7 B12 106.03(9) . . ?
B11 B7 B12 60.26(8) . . ?
B3 B7 B12 108.15(9) . . ?
C2 B7 B8 105.96(9) . . ?
B11 B7 B8 108.45(10) . . ?
B3 B7 B8 59.98(7) . . ?
B12 B7 B8 60.05(8) . . ?
B3 B8 B4 60.20(7) . . ?
B3 B8 B12 107.64(9) . . ?
B4 B8 B12 107.46(10) . . ?
B3 B8 B7 59.62(7) . . ?
B4 B8 B7 107.44(9) . . ?
B12 B8 B7 59.77(8) . . ?
B3 B8 B9 107.61(9) . . ?
B4 B8 B9 59.43(8) . . ?
B12 B8 B9 59.95(8) . . ?
B7 B8 B9 107.38(9) . . ?
B4 B9 B5 60.58(7) . . ?
B4 B9 B10 108.22(9) . . ?
B5 B9 B10 59.52(8) . . ?
B4 B9 B12 107.84(10) . . ?
B5 B9 B12 107.71(9) . . ?
B10 B9 B12 60.24(8) . . ?
B4 B9 B8 60.04(7) . . ?
B5 B9 B8 108.40(9) . . ?
B10 B9 B8 108.27(10) . . ?
B12 B9 B8 59.80(8) . . ?
B6 B10 B5 60.04(7) . . ?
B6 B10 B9 107.65(9) . . ?
B5 B10 B9 59.93(7) . . ?
B6 B10 B11 59.59(7) . . ?
B5 B10 B11 107.57(9) . . ?
B9 B10 B11 107.34(10) . . ?
B6 B10 B12 107.31(9) . . ?
B5 B10 B12 107.77(9) . . ?
B9 B10 B12 59.90(8) . . ?
B11 B10 B12 59.55(8) . . ?
C2 B11 B7 58.87(7) . . ?
C2 B11 B6 59.54(6) . . ?
B7 B11 B6 108.26(9) . . ?
C2 B11 B12 105.70(9) . . ?
B7 B11 B12 60.26(8) . . ?
B6 B11 B12 107.85(9) . . ?
C2 B11 B10 105.83(9) . . ?
B7 B11 B10 108.55(9) . . ?
B6 B11 B10 59.49(7) . . ?
B12 B11 B10 60.32(8) . . ?
B11 B12 B7 59.48(7) . . ?
B11 B12 B8 107.93(9) . . ?
B7 B12 B8 60.18(8) . . ?
B11 B12 B9 107.78(10) . . ?
B7 B12 B9 107.95(9) . . ?
B8 B12 B9 60.25(8) . . ?
B11 B12 B10 60.13(8) . . ?
B7 B12 B10 107.78(9) . . ?
B8 B12 B10 108.33(10) . . ?
B9 B12 B10 59.87(8) . . ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.113

_shelxl_version_number           2014/6


