# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_jhl180102N1a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1822659'
_audit_update_record             
;
2018-03-14 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H34 B9 N, C6 H16 N'
_chemical_formula_sum            'C18 H34 B9 N'
_chemical_formula_weight         361.75

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   10.6513(12)
_cell_length_b                   10.9291(12)
_cell_length_c                   11.0788(10)
_cell_angle_alpha                76.066(5)
_cell_angle_beta                 61.595(5)
_cell_angle_gamma                79.713(5)
_cell_volume                     1097.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20770
_cell_measurement_theta_min      2.572
_cell_measurement_theta_max      25.35

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.117
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.876
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            20769
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.180
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4948
_reflns_number_gt                3539
_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 Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'

_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)+(0.1001P)²+1.2099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4948
_refine_ls_number_parameters     369
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0906
_refine_ls_wR_factor_ref         0.2508
_refine_ls_wR_factor_gt          0.2266
_refine_ls_goodness_of_fit_ref   1.086
_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_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
N1 N 0.4378(2) 0.3584(2) 0.7896(2) 0.0303(5) Uani 1 1 d . . . . .
H1A H 0.4020 0.4496 0.7849 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3411(3) 0.6780(3) 0.7159(3) 0.0394(7) Uani 1 1 d . . . . .
C22 C 0.5932(3) 0.3536(3) 0.7585(3) 0.0402(7) Uani 1 1 d . . . . .
H22A H 0.5977 0.3710 0.8400 0.048 Uiso 1 1 calc R U . . .
H22B H 0.6380 0.2673 0.7445 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6773(3) 0.4468(3) 0.6316(4) 0.0474(8) Uani 1 1 d . . . . .
H23A H 0.6779 0.4272 0.5495 0.071 Uiso 1 1 calc R U . . .
H23B H 0.7758 0.4417 0.6182 0.071 Uiso 1 1 calc R U . . .
H23C H 0.6330 0.5324 0.6443 0.071 Uiso 1 1 calc R U . . .
C24 C 0.3497(4) 0.2939(4) 0.9348(3) 0.0552(9) Uani 1 1 d D . . . .
H24B H 0.3688 0.3269 0.9997 0.066 Uiso 0.843(9) 1 calc R U P A 1
H24A H 0.2472 0.3148 0.9586 0.066 Uiso 0.843(9) 1 calc R U P A 1
H24C H 0.2577 0.2918 0.9336 0.066 Uiso 0.157(9) 1 calc R U P A 2
H24D H 0.3931 0.2060 0.9315 0.066 Uiso 0.157(9) 1 calc R U P A 2
C25 C 0.3783(6) 0.1547(4) 0.9555(4) 0.0622(14) Uani 0.843(9) 1 d . . P A 1
H25A H 0.3483 0.1201 0.9003 0.093 Uiso 0.843(9) 1 calc R U P A 1
H25B H 0.3245 0.1187 1.0545 0.093 Uiso 0.843(9) 1 calc R U P A 1
H25C H 0.4809 0.1333 0.9256 0.093 Uiso 0.843(9) 1 calc R U P A 1
C26 C 0.4226(3) 0.3130(3) 0.6800(3) 0.0378(6) Uani 1 1 d . . . . .
H26A H 0.4816 0.3628 0.5876 0.045 Uiso 1 1 calc R U . . .
H26B H 0.4607 0.2236 0.6790 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2716(4) 0.3232(3) 0.7009(3) 0.0483(8) Uani 1 1 d . . . . .
H27A H 0.2712 0.3029 0.6196 0.072 Uiso 1 1 calc R U . . .
H27B H 0.2293 0.4095 0.7121 0.072 Uiso 1 1 calc R U . . .
H27C H 0.2156 0.2637 0.7847 0.072 Uiso 1 1 calc R U . . .
B1 B 0.2211(4) 0.7301(3) 0.9922(3) 0.0438(8) Uani 1 1 d . . . . .
B2 B 0.0927(3) 0.7783(4) 0.9267(4) 0.0448(8) Uani 1 1 d . . . . .
B3 B 0.2056(4) 0.6385(3) 0.8884(3) 0.0387(7) Uani 1 1 d . . . . .
H3 H 0.1613 0.5433 0.9337 0.046 Uiso 1 1 calc R U . B 1
B4 B 0.3758(3) 0.6674(3) 0.8573(3) 0.0358(7) Uani 1 1 d . . . . .
H4 H 0.4474 0.5884 0.8823 0.043 Uiso 1 1 calc R U . . .
B5 B 0.3673(4) 0.8264(3) 0.8808(4) 0.0423(8) Uani 1 1 d . . . . .
H5 H 0.4330 0.8574 0.9209 0.051 Uiso 1 1 calc R U . . .
B6 B 0.1901(4) 0.8900(3) 0.9285(4) 0.0427(8) Uani 1 1 d . . . . .
H6 H 0.1369 0.9603 1.0003 0.051 Uiso 1 1 calc R U . . .
B9 B 0.4551(4) 0.7860(3) 0.7115(4) 0.0442(8) Uani 1 1 d D . . . .
B10 B 0.3276(4) 0.9280(3) 0.7510(4) 0.0463(8) Uani 1 1 d D . . . .
B11 B 0.1746(3) 0.8874(3) 0.7834(3) 0.0336(7) Uani 1 1 d D . . . .
C7 C 0.1887(3) 0.7534(3) 0.7531(3) 0.0246(6) Uani 0.842(4) 1 d . . P C 1
C12 C 0.0993(3) 0.7330(3) 0.6888(3) 0.0269(7) Uani 0.842(4) 1 d . . P C 1
C13 C 0.1199(4) 0.8047(4) 0.5566(4) 0.0260(17) Uani 0.842(4) 1 d . . P C 1
C14 C 0.2235(3) 0.8960(3) 0.4784(3) 0.0290(7) Uani 0.842(4) 1 d . . P C 1
H14 H 0.2827 0.9109 0.5151 0.035 Uiso 0.842(4) 1 calc R U P C 1
C15 C 0.2388(4) 0.9629(4) 0.3506(4) 0.0367(9) Uani 0.842(4) 1 d . . P C 1
H15 H 0.3073 1.0244 0.3006 0.044 Uiso 0.842(4) 1 calc R U P C 1
C16 C 0.1544(4) 0.9412(4) 0.2935(4) 0.0425(9) Uani 0.842(4) 1 d . . P C 1
H16 H 0.1659 0.9882 0.2052 0.051 Uiso 0.842(4) 1 calc R U P C 1
C17 C 0.0559(4) 0.8535(4) 0.3635(4) 0.0406(9) Uani 0.842(4) 1 d . . P C 1
H17 H 0.0001 0.8388 0.3229 0.049 Uiso 0.842(4) 1 calc R U P C 1
C18 C 0.0357(3) 0.7841(3) 0.4952(3) 0.0319(7) Uani 0.842(4) 1 d . . P C 1
C19 C -0.0669(4) 0.6916(4) 0.5690(4) 0.0439(10) Uani 0.842(4) 1 d . . P C 1
H19 H -0.1237 0.6773 0.5295 0.053 Uiso 0.842(4) 1 calc R U P C 1
C20 C -0.0843(5) 0.6237(4) 0.6949(5) 0.0490(10) Uani 0.842(4) 1 d . . P C 1
H20 H -0.1527 0.5620 0.7428 0.059 Uiso 0.842(4) 1 calc R U P C 1
C21 C -0.0010(4) 0.6445(3) 0.7546(4) 0.0391(8) Uani 0.842(4) 1 d . . P C 1
H21 H -0.0143 0.5961 0.8429 0.047 Uiso 0.842(4) 1 calc R U P C 1
C7B C 0.243(2) 0.8157(17) 0.7001(18) 0.030(4) Uani 0.158(4) 1 d . . P C 2
C12B C 0.2217(10) 0.8552(9) 0.5660(9) 0.026(3) Uani 0.158(4) 1 d G U P C 2
C21B C 0.3005(10) 0.9513(9) 0.4633(11) 0.031(3) Uani 0.158(4) 1 d G U P C 2
H21B H 0.3673 0.9886 0.4749 0.038 Uiso 0.158(4) 1 calc R U P C 2
C20B C 0.2816(12) 0.9929(10) 0.3438(10) 0.036(5) Uani 0.158(4) 1 d G U P C 2
H20B H 0.3355 1.0585 0.2736 0.043 Uiso 0.158(4) 1 calc R U P C 2
C19B C 0.1840(12) 0.9384(10) 0.3269(8) 0.032(5) Uani 0.158(4) 1 d G U P C 2
H19B H 0.1711 0.9668 0.2452 0.038 Uiso 0.158(4) 1 calc R U P C 2
C18B C 0.1052(9) 0.8423(8) 0.4296(7) 0.027(3) Uani 0.158(4) 1 d G U P C 2
C13B C 0.1240(8) 0.8007(7) 0.5491(7) 0.018(8) Uani 0.158(4) 1 d G U P C 2
C14B C 0.0452(12) 0.7047(10) 0.6518(9) 0.035(4) Uani 0.158(4) 1 d G U P C 2
H14B H 0.0581 0.6763 0.7336 0.042 Uiso 0.158(4) 1 calc R U P C 2
C15B C -0.0525(13) 0.6502(12) 0.6350(12) 0.070(11) Uani 0.158(4) 1 d G U P C 2
H15B H -0.1063 0.5845 0.7052 0.084 Uiso 0.158(4) 1 calc R U P C 2
C16B C -0.0713(13) 0.6917(12) 0.5154(13) 0.060(8) Uani 0.158(4) 1 d G U P C 2
H16B H -0.1381 0.6545 0.5039 0.072 Uiso 0.158(4) 1 calc R U P C 2
C17B C 0.0075(12) 0.7878(11) 0.4127(11) 0.049(5) Uani 0.158(4) 1 d G U P C 2
H17B H -0.0054 0.8162 0.3310 0.058 Uiso 0.158(4) 1 calc R U P C 2
C25B C 0.304(2) 0.300(2) 1.0726(18) 0.062(7) Uani 0.157(9) 1 d D . P A 2
H25D H 0.3866 0.2892 1.0914 0.093 Uiso 0.157(9) 1 calc R U P A 2
H25E H 0.2394 0.2333 1.1330 0.093 Uiso 0.157(9) 1 calc R U P A 2
H25F H 0.2527 0.3828 1.0912 0.093 Uiso 0.157(9) 1 calc R U P A 2
H8 H 0.384(3) 0.602(2) 0.637(3) 0.029(7) Uiso 1 1 d . . . . .
H1 H 0.193(3) 0.699(3) 1.099(3) 0.034 Uiso 1 1 d . U . . .
H2 H -0.024(3) 0.784(3) 0.979(3) 0.034 Uiso 1 1 d . U . . .
H9A H 0.574(4) 0.786(3) 0.660(4) 0.061(10) Uiso 1 1 d . . . . .
H10 H 0.354(4) 1.029(4) 0.710(4) 0.074(12) Uiso 1 1 d . . . . .
H11 H 0.100(3) 0.950(3) 0.765(4) 0.057(10) Uiso 1 1 d D . . . .
H9B H 0.394(3) 0.863(2) 0.660(3) 0.051(9) Uiso 1 1 d 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
N1 C24 1.490(4) . ?
N1 C26 1.501(3) . ?
N1 C22 1.515(3) . ?
N1 H1A 1.0000 . ?
C8 C7 1.592(4) . ?
C8 C7B 1.694(17) . ?
C8 B4 1.748(4) . ?
C8 B3 1.767(4) . ?
C8 B9 1.816(4) . ?
C8 H8 1.23(3) . ?
C22 C23 1.501(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25B 1.379(16) . ?
C24 C25 1.480(5) . ?
C24 H24B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.498(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
B1 B6 1.755(5) . ?
B1 B3 1.774(5) . ?
B1 B4 1.779(5) . ?
B1 B2 1.782(5) . ?
B1 B5 1.785(5) . ?
B1 H1 1.06(3) . ?
B2 B11 1.687(5) . ?
B2 B6 1.746(5) . ?
B2 C7 1.761(4) . ?
B2 B3 1.770(5) . ?
B2 H2 1.09(3) . ?
B3 B4 1.750(5) . ?
B3 C7 1.768(5) . ?
B3 H3 1.1200 . ?
B4 B9 1.757(5) . ?
B4 B5 1.798(4) . ?
B4 H4 1.1200 . ?
B5 B6 1.756(5) . ?
B5 B10 1.767(5) . ?
B5 B9 1.781(5) . ?
B5 H5 1.1200 . ?
B6 B11 1.698(4) . ?
B6 B10 1.808(5) . ?
B6 H6 1.1200 . ?
B9 B10 1.858(5) . ?
B9 H9A 1.11(4) . ?
B9 H9B 1.17(2) . ?
B10 B11 1.613(5) . ?
B10 C7B 1.959(17) . ?
B10 H10 1.11(4) . ?
B10 H9B 1.23(2) . ?
B11 C7B 1.226(17) . ?
B11 C7 1.547(4) . ?
B11 H11 1.014(18) . ?
C7 C12 1.504(4) . ?
C12 C21 1.377(4) . ?
C12 C13 1.418(4) . ?
C13 C14 1.425(5) . ?
C13 C18 1.429(4) . ?
C14 C15 1.375(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.360(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.426(5) . ?
C19 C20 1.354(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.407(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C7B C12B 1.557(16) . ?
C12B C21B 1.3900 . ?
C12B C13B 1.3900 . ?
C21B C20B 1.3900 . ?
C21B H21B 0.9500 . ?
C20B C19B 1.3900 . ?
C20B H20B 0.9500 . ?
C19B C18B 1.3900 . ?
C19B H19B 0.9500 . ?
C18B C13B 1.3900 . ?
C18B C17B 1.3900 . ?
C13B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 N1 C26 114.2(2) . . ?
C24 N1 C22 111.1(2) . . ?
C26 N1 C22 111.7(2) . . ?
C24 N1 H1A 106.4 . . ?
C26 N1 H1A 106.4 . . ?
C22 N1 H1A 106.4 . . ?
C7 C8 B4 106.7(2) . . ?
C7B C8 B4 108.7(5) . . ?
C7 C8 B3 63.27(19) . . ?
C7B C8 B3 88.2(7) . . ?
B4 C8 B3 59.73(18) . . ?
C7 C8 B9 106.0(2) . . ?
C7B C8 B9 81.0(6) . . ?
B4 C8 B9 59.05(19) . . ?
B3 C8 B9 109.4(2) . . ?
C7 C8 H8 119.9(12) . . ?
C7B C8 H8 124.9(13) . . ?
B4 C8 H8 126.4(13) . . ?
B3 C8 H8 119.6(13) . . ?
B9 C8 H8 123.3(12) . . ?
C23 C22 N1 112.9(2) . . ?
C23 C22 H22A 109.0 . . ?
N1 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
N1 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
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 . . ?
C25B C24 N1 142.4(11) . . ?
C25 C24 N1 113.4(3) . . ?
C25 C24 H24B 108.9 . . ?
N1 C24 H24B 108.9 . . ?
C25 C24 H24A 108.9 . . ?
N1 C24 H24A 108.9 . . ?
H24B C24 H24A 107.7 . . ?
C25B C24 H24C 101.4 . . ?
N1 C24 H24C 101.4 . . ?
C25B C24 H24D 101.4 . . ?
N1 C24 H24D 101.4 . . ?
H24C C24 H24D 104.6 . . ?
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 . . ?
C27 C26 N1 114.0(2) . . ?
C27 C26 H26A 108.8 . . ?
N1 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
N1 C26 H26B 108.8 . . ?
H26A C26 H26B 107.6 . . ?
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 . . ?
B6 B1 B3 107.8(2) . . ?
B6 B1 B4 108.0(2) . . ?
B3 B1 B4 59.02(18) . . ?
B6 B1 B2 59.2(2) . . ?
B3 B1 B2 59.70(19) . . ?
B4 B1 B2 106.0(2) . . ?
B6 B1 B5 59.5(2) . . ?
B3 B1 B5 107.5(2) . . ?
B4 B1 B5 60.60(19) . . ?
B2 B1 B5 105.8(2) . . ?
B6 B1 H1 120.2(16) . . ?
B3 B1 H1 123.5(16) . . ?
B4 B1 H1 123.0(16) . . ?
B2 B1 H1 123.5(16) . . ?
B5 B1 H1 121.1(16) . . ?
B11 B2 B6 59.3(2) . . ?
B11 B2 C7 53.25(18) . . ?
B6 B2 C7 102.1(3) . . ?
B11 B2 B3 103.6(2) . . ?
B6 B2 B3 108.4(2) . . ?
C7 B2 B3 60.09(17) . . ?
B11 B2 B1 103.4(2) . . ?
B6 B2 B1 59.7(2) . . ?
C7 B2 B1 103.2(2) . . ?
B3 B2 B1 59.93(19) . . ?
B11 B2 H2 117.7(15) . . ?
B6 B2 H2 122.1(15) . . ?
C7 B2 H2 120.5(15) . . ?
B3 B2 H2 125.7(15) . . ?
B1 B2 H2 132.0(15) . . ?
B4 B3 C8 59.58(17) . . ?
B4 B3 C7 99.3(2) . . ?
C8 B3 C7 53.51(16) . . ?
B4 B3 B2 107.8(2) . . ?
C8 B3 B2 106.0(2) . . ?
C7 B3 B2 59.71(18) . . ?
B4 B3 B1 60.64(19) . . ?
C8 B3 B1 107.8(2) . . ?
C7 B3 B1 103.3(2) . . ?
B2 B3 B1 60.37(19) . . ?
B4 B3 H3 123.6 . . ?
C8 B3 H3 123.4 . . ?
C7 B3 H3 128.2 . . ?
B2 B3 H3 120.9 . . ?
B1 B3 H3 121.7 . . ?
C8 B4 B3 60.69(17) . . ?
C8 B4 B9 62.43(18) . . ?
B3 B4 B9 113.0(2) . . ?
C8 B4 B1 108.4(2) . . ?
B3 B4 B1 60.33(19) . . ?
B9 B4 B1 111.2(2) . . ?
C8 B4 B5 107.0(2) . . ?
B3 B4 B5 107.9(2) . . ?
B9 B4 B5 60.10(19) . . ?
B1 B4 B5 59.9(2) . . ?
C8 B4 H4 121.7 . . ?
B3 B4 H4 120.1 . . ?
B9 B4 H4 118.2 . . ?
B1 B4 H4 121.0 . . ?
B5 B4 H4 123.2 . . ?
B6 B5 B10 61.7(2) . . ?
B6 B5 B9 113.5(2) . . ?
B10 B5 B9 63.1(2) . . ?
B6 B5 B1 59.4(2) . . ?
B10 B5 B1 108.5(2) . . ?
B9 B5 B1 109.8(2) . . ?
B6 B5 B4 107.1(2) . . ?
B10 B5 B4 106.8(2) . . ?
B9 B5 B4 58.81(18) . . ?
B1 B5 B4 59.55(19) . . ?
B6 B5 H5 120.0 . . ?
B10 B5 H5 120.8 . . ?
B9 B5 H5 118.5 . . ?
B1 B5 H5 121.8 . . ?
B4 B5 H5 124.0 . . ?
B11 B6 B2 58.64(19) . . ?
B11 B6 B1 104.1(2) . . ?
B2 B6 B1 61.2(2) . . ?
B11 B6 B5 100.8(2) . . ?
B2 B6 B5 108.6(2) . . ?
B1 B6 B5 61.1(2) . . ?
B11 B6 B10 54.68(19) . . ?
B2 B6 B10 105.6(2) . . ?
B1 B6 B10 108.0(2) . . ?
B5 B6 B10 59.4(2) . . ?
B11 B6 H6 127.5 . . ?
B2 B6 H6 121.1 . . ?
B1 B6 H6 121.1 . . ?
B5 B6 H6 122.9 . . ?
B10 B6 H6 123.4 . . ?
B4 B9 B5 61.09(19) . . ?
B4 B9 C8 58.52(17) . . ?
B5 B9 C8 104.8(2) . . ?
B4 B9 B10 104.7(2) . . ?
B5 B9 B10 58.07(19) . . ?
C8 B9 B10 100.3(2) . . ?
B4 B9 H9A 117.6(19) . . ?
B5 B9 H9A 115.0(19) . . ?
C8 B9 H9A 130.2(18) . . ?
B10 B9 H9A 125.5(18) . . ?
B4 B9 H9B 125.6(16) . . ?
B5 B9 H9B 98.1(13) . . ?
C8 B9 H9B 84.2(16) . . ?
B10 B9 H9B 40.5(13) . . ?
H9A B9 H9B 117(2) . . ?
B11 B10 B5 103.8(3) . . ?
B11 B10 B6 59.2(2) . . ?
B5 B10 B6 58.84(19) . . ?
B11 B10 B9 106.6(2) . . ?
B5 B10 B9 58.78(19) . . ?
B6 B10 B9 107.6(2) . . ?
B11 B10 C7B 38.6(6) . . ?
B5 B10 C7B 102.4(5) . . ?
B6 B10 C7B 87.9(6) . . ?
B9 B10 C7B 73.3(5) . . ?
B11 B10 H10 120(2) . . ?
B5 B10 H10 125(2) . . ?
B6 B10 H10 117(2) . . ?
B9 B10 H10 127(2) . . ?
C7B B10 H10 132(2) . . ?
B11 B10 H9B 92.9(15) . . ?
B5 B10 H9B 96.6(13) . . ?
B6 B10 H9B 131.1(15) . . ?
B9 B10 H9B 38.3(13) . . ?
C7B B10 H9B 54.4(16) . . ?
H10 B10 H9B 111(3) . . ?
C7B B11 B10 86.1(9) . . ?
C7 B11 B10 111.0(2) . . ?
C7B B11 B2 98.4(9) . . ?
C7 B11 B2 65.8(2) . . ?
B10 B11 B2 118.2(2) . . ?
C7B B11 B6 126.2(7) . . ?
C7 B11 B6 114.3(2) . . ?
B10 B11 B6 66.1(2) . . ?
B2 B11 B6 62.1(2) . . ?
C7B B11 H11 117(2) . . ?
C7 B11 H11 117(2) . . ?
B10 B11 H11 122(2) . . ?
B2 B11 H11 110(2) . . ?
B6 B11 H11 117(2) . . ?
C12 C7 B11 116.5(2) . . ?
C12 C7 C8 119.9(2) . . ?
B11 C7 C8 115.6(3) . . ?
C12 C7 B2 115.4(2) . . ?
B11 C7 B2 60.9(2) . . ?
C8 C7 B2 114.7(2) . . ?
C12 C7 B3 120.7(3) . . ?
B11 C7 B3 109.9(2) . . ?
C8 C7 B3 63.22(18) . . ?
B2 C7 B3 60.19(19) . . ?
C21 C12 C13 119.1(3) . . ?
C21 C12 C7 121.4(3) . . ?
C13 C12 C7 119.5(3) . . ?
C12 C13 C14 123.4(3) . . ?
C12 C13 C18 119.4(3) . . ?
C14 C13 C18 117.2(3) . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 C13 120.1(3) . . ?
C19 C18 C13 118.9(3) . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C12 C21 C20 121.9(3) . . ?
C12 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
B11 C7B C12B 112.2(12) . . ?
B11 C7B C8 130.3(11) . . ?
C12B C7B C8 117.2(11) . . ?
B11 C7B B10 55.2(7) . . ?
C12B C7B B10 121.0(12) . . ?
C8 C7B B10 100.8(7) . . ?
C21B C12B C13B 120.0 . . ?
C21B C12B C7B 117.8(8) . . ?
C13B C12B C7B 122.2(8) . . ?
C12B C21B C20B 120.0 . . ?
C12B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C13B C18B C19B 120.0 . . ?
C13B C18B C17B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C14B C13B C18B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C18B C13B C12B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C24 C25B H25D 109.5 . . ?
C24 C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24 C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?

_refine_diff_density_max         0.649
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_jhl171121Si1_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1822660'
_audit_update_record             
;
2018-02-07 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H20 B9 Si, C6 H16 N'
_chemical_formula_sum            'C11 H36 B9 N Si'
_chemical_formula_weight         307.79

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1704(8)
_cell_length_b                   9.1463(6)
_cell_length_c                   14.3457(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.748(2)
_cell_angle_gamma                90
_cell_volume                     2077.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27319
_cell_measurement_theta_min      2.572
_cell_measurement_theta_max      27.539

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5849
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.784
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            26531
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_av_R_equivalents  0.1127
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.572
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4611
_reflns_number_gt                2908
_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 Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_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)+(0.0352P)²+2.4161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.075(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4611
_refine_ls_number_parameters     264
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.1775
_refine_ls_wR_factor_gt          0.1489
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_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_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 0.59245(5) 0.19907(10) 0.16438(7) 0.0446(3) Uani 1 1 d . . . . .
H1 H 0.8519(18) 0.200(3) 0.465(2) 0.045(8) Uiso 1 1 d . . . . .
B1 B 0.8188(2) 0.2564(4) 0.3990(2) 0.0366(8) Uani 1 1 d . . . . .
B2 B 0.7705(2) 0.1630(4) 0.2925(2) 0.0332(7) Uani 1 1 d . . . . .
H2 H 0.7650(17) 0.042(3) 0.2824(19) 0.040(8) Uiso 1 1 d . . . . .
B4 B 0.7585(2) 0.4205(4) 0.3989(2) 0.0385(8) Uani 1 1 d . . . . .
H4 H 0.7456(18) 0.472(3) 0.464(2) 0.049(9) Uiso 1 1 d . . . . .
H3 H 0.669(3) 0.204(6) 0.385(4) 0.131(19) Uiso 1 1 d . . . . .
B3 B 0.7103(4) 0.2538(6) 0.3572(4) 0.0347(17) Uani 0.615(11) 1 d . . P A 1
B3' B 0.7296(5) 0.4352(9) 0.1965(6) 0.033(3) Uani 0.385(11) 1 d . . P A 2
B6 B 0.8637(2) 0.2630(4) 0.2950(2) 0.0347(7) Uani 1 1 d . . . . .
H6 H 0.9240(18) 0.210(3) 0.295(2) 0.044(8) Uiso 1 1 d . . . . .
B5 B 0.8551(2) 0.4269(4) 0.3627(2) 0.0348(7) Uani 1 1 d . . . . .
H5 H 0.9122(18) 0.482(3) 0.407(2) 0.046(8) Uiso 1 1 d . . . . .
C7 C 0.69304(16) 0.2732(3) 0.23646(19) 0.0314(6) Uani 1 1 d . . . . .
C8 C 0.6887(2) 0.4174(3) 0.2960(2) 0.0424(7) Uani 1 1 d . . . . .
H8 H 0.623(2) 0.461(4) 0.294(2) 0.075(11) Uiso 1 1 d . . . . .
B9 B 0.7710(2) 0.5302(4) 0.3002(3) 0.0398(8) Uani 1 1 d D . . . .
H9A H 0.764(2) 0.473(14) 0.221(4) 0.42(9) Uiso 1 1 d D . . B 1
H9 H 0.7630(19) 0.654(4) 0.305(2) 0.056(9) Uiso 1 1 d . . . . .
B10 B 0.8380(2) 0.4334(4) 0.2369(2) 0.0375(8) Uani 1 1 d D . . . .
H10 H 0.885(2) 0.485(4) 0.200(2) 0.057(9) Uiso 1 1 d . . . . .
B11 B 0.7811(2) 0.2739(4) 0.1943(2) 0.0323(7) Uani 1 1 d . . . . .
H11 H 0.7823(17) 0.220(3) 0.127(2) 0.039(8) Uiso 1 1 d . . . . .
C12 C 0.5114(3) 0.1933(6) 0.2391(4) 0.0937(16) Uani 1 1 d . . . . .
H12A H 0.5032 0.2917 0.2626 0.141 Uiso 1 1 calc R U . . .
H12B H 0.5302 0.1275 0.2932 0.141 Uiso 1 1 calc R U . . .
H12C H 0.4580 0.1575 0.2010 0.141 Uiso 1 1 calc R U . . .
C13 C 0.5552(3) 0.3209(6) 0.0616(3) 0.0989(17) Uani 1 1 d . . . . .
H13A H 0.5949 0.3170 0.0184 0.148 Uiso 1 1 calc R U . . .
H13B H 0.5517 0.4214 0.0842 0.148 Uiso 1 1 calc R U . . .
H13C H 0.4993 0.2890 0.0278 0.148 Uiso 1 1 calc R U . . .
C14 C 0.6094(2) 0.0128(4) 0.1212(3) 0.0699(12) Uani 1 1 d . . . . .
H14A H 0.5558 -0.0260 0.0854 0.105 Uiso 1 1 calc R U . . .
H14B H 0.6307 -0.0510 0.1757 0.105 Uiso 1 1 calc R U . . .
H14C H 0.6506 0.0169 0.0798 0.105 Uiso 1 1 calc R U . . .
C15 C 0.7891(2) 0.8666(4) 0.4815(2) 0.0500(8) Uani 1 1 d . . . . .
H15A H 0.8040 0.9464 0.5285 0.060 Uiso 1 1 calc R U . . .
H15B H 0.7954 0.9047 0.4188 0.060 Uiso 1 1 calc R U . . .
C16 C 0.6982(2) 0.8247(4) 0.4760(3) 0.0705(12) Uani 1 1 d . . . . .
H16A H 0.6614 0.9043 0.4464 0.106 Uiso 1 1 calc R U . . .
H16B H 0.6885 0.8069 0.5403 0.106 Uiso 1 1 calc R U . . .
H16C H 0.6853 0.7358 0.4377 0.106 Uiso 1 1 calc R U . . .
C17 C 0.8470(2) 0.6847(4) 0.6071(2) 0.0452(8) Uani 1 1 d . . . . .
H17A H 0.8630 0.7643 0.6540 0.054 Uiso 1 1 calc R U . . .
H17B H 0.7881 0.6561 0.6080 0.054 Uiso 1 1 calc R U . . .
C18 C 0.9039(2) 0.5557(4) 0.6370(2) 0.0451(8) Uani 1 1 d . . . . .
H18A H 0.8955 0.4831 0.5857 0.068 Uiso 1 1 calc R U . . .
H18B H 0.8903 0.5117 0.6944 0.068 Uiso 1 1 calc R U . . .
H18C H 0.9629 0.5880 0.6505 0.068 Uiso 1 1 calc R U . . .
C19 C 0.93842(19) 0.7858(4) 0.5023(2) 0.0448(8) Uani 1 1 d . . . . .
H19A H 0.9771 0.7032 0.5242 0.054 Uiso 1 1 calc R U . . .
H19B H 0.9563 0.8692 0.5457 0.054 Uiso 1 1 calc R U . . .
C20 C 0.9471(2) 0.8286(4) 0.4030(2) 0.0521(9) Uani 1 1 d . . . . .
H20A H 0.9229 0.7518 0.3581 0.078 Uiso 1 1 calc R U . . .
H20B H 1.0070 0.8411 0.4015 0.078 Uiso 1 1 calc R U . . .
H20C H 0.9171 0.9207 0.3851 0.078 Uiso 1 1 calc R U . . .
N21 N 0.85038(15) 0.7423(3) 0.50924(16) 0.0335(6) Uani 1 1 d . . . . .
H21 H 0.834(2) 0.670(4) 0.466(2) 0.053(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 C13 1.849(4) . ?
Si1 C14 1.852(4) . ?
Si1 C12 1.855(4) . ?
Si1 C7 1.868(3) . ?
B1 B3 1.735(7) . ?
B1 B5 1.781(5) . ?
B1 B2 1.784(4) . ?
B1 B6 1.788(5) . ?
B1 B4 1.789(5) . ?
B1 H1 1.11(3) . ?
B2 C7 1.680(4) . ?
B2 B3 1.694(6) . ?
B2 B6 1.757(5) . ?
B2 B11 1.773(4) . ?
B2 H2 1.12(3) . ?
B4 C8 1.666(5) . ?
B4 B5 1.745(5) . ?
B4 B3 1.761(6) . ?
B4 B9 1.780(5) . ?
B4 H4 1.10(3) . ?
B3 C7 1.707(6) . ?
B3 C8 1.735(6) . ?
B3 H3 0.95(6) . ?
B3' B11 1.698(9) . ?
B3' C8 1.699(9) . ?
B3' B10 1.731(9) . ?
B3' B9 1.736(10) . ?
B3' C7 1.736(9) . ?
B6 B11 1.759(4) . ?
B6 B10 1.777(5) . ?
B6 B5 1.807(5) . ?
B6 H6 1.09(3) . ?
B5 B9 1.748(5) . ?
B5 B10 1.771(5) . ?
B5 H5 1.13(3) . ?
C7 C8 1.581(4) . ?
C7 B11 1.657(4) . ?
C8 B9 1.675(5) . ?
C8 H8 1.12(4) . ?
B9 B10 1.785(5) . ?
B9 H9A 1.234(10) . ?
B9 H9 1.14(3) . ?
B10 B11 1.766(5) . ?
B10 H9A 1.232(10) . ?
B10 H10 1.12(3) . ?
B11 H11 1.08(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.506(5) . ?
C15 N21 1.507(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.504(4) . ?
C17 N21 1.510(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N21 1.501(4) . ?
C19 C20 1.511(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N21 H21 0.91(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
C13 Si1 C14 109.5(2) . . ?
C13 Si1 C12 108.9(3) . . ?
C14 Si1 C12 109.7(2) . . ?
C13 Si1 C7 109.16(17) . . ?
C14 Si1 C7 110.33(15) . . ?
C12 Si1 C7 109.18(18) . . ?
B3 B1 B5 106.4(3) . . ?
B3 B1 B2 57.5(2) . . ?
B5 B1 B2 106.4(2) . . ?
B3 B1 B6 105.5(3) . . ?
B5 B1 B6 60.83(19) . . ?
B2 B1 B6 58.92(18) . . ?
B3 B1 B4 59.9(2) . . ?
B5 B1 B4 58.50(19) . . ?
B2 B1 B4 105.0(2) . . ?
B6 B1 B4 106.5(2) . . ?
B3 B1 H1 124.4(15) . . ?
B5 B1 H1 121.6(16) . . ?
B2 B1 H1 123.5(16) . . ?
B6 B1 H1 120.9(15) . . ?
B4 B1 H1 124.1(16) . . ?
C7 B2 B3 60.8(2) . . ?
C7 B2 B6 104.5(2) . . ?
B3 B2 B6 108.7(3) . . ?
C7 B2 B11 57.27(17) . . ?
B3 B2 B11 108.3(3) . . ?
B6 B2 B11 59.78(18) . . ?
C7 B2 B1 106.0(2) . . ?
B3 B2 B1 59.8(2) . . ?
B6 B2 B1 60.64(18) . . ?
B11 B2 B1 108.1(2) . . ?
C7 B2 H2 120.0(14) . . ?
B3 B2 H2 121.2(14) . . ?
B6 B2 H2 124.3(14) . . ?
B11 B2 H2 118.8(14) . . ?
B1 B2 H2 126.5(14) . . ?
C8 B4 B5 102.9(2) . . ?
C8 B4 B3 60.7(2) . . ?
B5 B4 B3 106.9(3) . . ?
C8 B4 B9 58.1(2) . . ?
B5 B4 B9 59.43(19) . . ?
B3 B4 B9 109.4(3) . . ?
C8 B4 B1 104.9(2) . . ?
B5 B4 B1 60.53(19) . . ?
B3 B4 B1 58.5(2) . . ?
B9 B4 B1 108.9(2) . . ?
C8 B4 H4 123.0(15) . . ?
B5 B4 H4 124.9(16) . . ?
B3 B4 H4 120.8(16) . . ?
B9 B4 H4 120.0(16) . . ?
B1 B4 H4 123.9(16) . . ?
B2 B3 C7 59.2(2) . . ?
B2 B3 C8 103.0(3) . . ?
C7 B3 C8 54.7(2) . . ?
B2 B3 B1 62.7(2) . . ?
C7 B3 B1 107.1(3) . . ?
C8 B3 B1 104.4(3) . . ?
B2 B3 B4 110.2(3) . . ?
C7 B3 B4 102.9(3) . . ?
C8 B3 B4 56.9(2) . . ?
B1 B3 B4 61.6(2) . . ?
B2 B3 H3 121(3) . . ?
C7 B3 H3 119(3) . . ?
C8 B3 H3 122(3) . . ?
B1 B3 H3 127(3) . . ?
B4 B3 H3 125(3) . . ?
B11 B3' C8 102.0(5) . . ?
B11 B3' B10 62.0(3) . . ?
C8 B3' B10 105.0(5) . . ?
B11 B3' B9 110.2(5) . . ?
C8 B3' B9 58.4(3) . . ?
B10 B3' B9 62.0(3) . . ?
B11 B3' C7 57.7(3) . . ?
C8 B3' C7 54.8(3) . . ?
B10 B3' C7 105.7(5) . . ?
B9 B3' C7 104.0(5) . . ?
B2 B6 B11 60.56(18) . . ?
B2 B6 B10 109.3(2) . . ?
B11 B6 B10 59.92(19) . . ?
B2 B6 B1 60.44(19) . . ?
B11 B6 B1 108.5(2) . . ?
B10 B6 B1 109.0(2) . . ?
B2 B6 B5 106.5(2) . . ?
B11 B6 B5 105.4(2) . . ?
B10 B6 B5 59.23(19) . . ?
B1 B6 B5 59.41(18) . . ?
B2 B6 H6 122.1(16) . . ?
B11 B6 H6 123.9(15) . . ?
B10 B6 H6 121.2(16) . . ?
B1 B6 H6 119.8(15) . . ?
B5 B6 H6 122.4(16) . . ?
B4 B5 B9 61.3(2) . . ?
B4 B5 B10 109.9(2) . . ?
B9 B5 B10 61.0(2) . . ?
B4 B5 B1 61.0(2) . . ?
B9 B5 B1 110.7(2) . . ?
B10 B5 B1 109.5(2) . . ?
B4 B5 B6 107.6(2) . . ?
B9 B5 B6 108.0(2) . . ?
B10 B5 B6 59.53(19) . . ?
B1 B5 B6 59.77(19) . . ?
B4 B5 H5 121.9(15) . . ?
B9 B5 H5 120.6(16) . . ?
B10 B5 H5 119.9(15) . . ?
B1 B5 H5 120.7(15) . . ?
B6 B5 H5 122.1(15) . . ?
C8 C7 B11 109.3(2) . . ?
C8 C7 B2 110.7(2) . . ?
B11 C7 B2 64.19(18) . . ?
C8 C7 B3 63.5(2) . . ?
B11 C7 B3 113.3(3) . . ?
B2 C7 B3 60.0(2) . . ?
C8 C7 B3' 61.4(3) . . ?
B11 C7 B3' 60.0(3) . . ?
B2 C7 B3' 113.6(3) . . ?
C8 C7 Si1 118.16(19) . . ?
B11 C7 Si1 121.05(19) . . ?
B2 C7 Si1 121.86(19) . . ?
B3 C7 Si1 117.9(2) . . ?
B3' C7 Si1 116.3(3) . . ?
C7 C8 B4 113.3(2) . . ?
C7 C8 B9 114.3(2) . . ?
B4 C8 B9 64.4(2) . . ?
C7 C8 B3' 63.8(3) . . ?
B4 C8 B3' 115.7(4) . . ?
B9 C8 B3' 61.9(3) . . ?
C7 C8 B3 61.8(2) . . ?
B4 C8 B3 62.3(2) . . ?
B9 C8 B3 115.9(3) . . ?
C7 C8 H8 115.3(19) . . ?
B4 C8 H8 118.7(18) . . ?
B9 C8 H8 121.3(19) . . ?
B3' C8 H8 118.1(18) . . ?
B3 C8 H8 114.1(19) . . ?
C8 B9 B3' 59.7(3) . . ?
C8 B9 B5 102.4(2) . . ?
B3' B9 B5 107.1(4) . . ?
C8 B9 B4 57.6(2) . . ?
B3' B9 B4 108.3(4) . . ?
B5 B9 B4 59.3(2) . . ?
C8 B9 B10 103.7(2) . . ?
B3' B9 B10 58.9(3) . . ?
B5 B9 B10 60.17(19) . . ?
B4 B9 B10 107.7(2) . . ?
C8 B9 H9A 77(6) . . ?
B5 B9 H9A 99(3) . . ?
B4 B9 H9A 119(7) . . ?
B10 B9 H9A 43.6(5) . . ?
C8 B9 H9 121.0(16) . . ?
B3' B9 H9 121.1(16) . . ?
B5 B9 H9 126.3(16) . . ?
B4 B9 H9 118.8(16) . . ?
B10 B9 H9 127.3(16) . . ?
H9A B9 H9 119(6) . . ?
B3' B10 B11 58.1(3) . . ?
B3' B10 B5 106.2(4) . . ?
B11 B10 B5 106.7(2) . . ?
B3' B10 B6 106.8(3) . . ?
B11 B10 B6 59.55(18) . . ?
B5 B10 B6 61.24(19) . . ?
B3' B10 B9 59.1(3) . . ?
B11 B10 B9 105.0(2) . . ?
B5 B10 B9 58.87(19) . . ?
B6 B10 B9 107.7(2) . . ?
B11 B10 H9A 76(5) . . ?
B5 B10 H9A 98(3) . . ?
B6 B10 H9A 118(7) . . ?
B9 B10 H9A 43.7(5) . . ?
B3' B10 H10 125.5(16) . . ?
B11 B10 H10 122.8(17) . . ?
B5 B10 H10 121.1(16) . . ?
B6 B10 H10 118.3(17) . . ?
B9 B10 H10 125.2(17) . . ?
H9A B10 H10 122(7) . . ?
C7 B11 B3' 62.3(3) . . ?
C7 B11 B6 105.4(2) . . ?
B3' B11 B6 109.1(4) . . ?
C7 B11 B10 107.6(2) . . ?
B3' B11 B10 59.9(3) . . ?
B6 B11 B10 60.53(19) . . ?
C7 B11 B2 58.53(17) . . ?
B3' B11 B2 110.8(3) . . ?
B6 B11 B2 59.66(18) . . ?
B10 B11 B2 109.0(2) . . ?
C7 B11 H11 119.6(15) . . ?
B3' B11 H11 120.6(15) . . ?
B6 B11 H11 123.7(15) . . ?
B10 B11 H11 125.5(15) . . ?
B2 B11 H11 117.8(15) . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N21 113.9(3) . . ?
C16 C15 H15A 108.8 . . ?
N21 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
N21 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
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 . . ?
C18 C17 N21 113.8(2) . . ?
C18 C17 H17A 108.8 . . ?
N21 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
N21 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N21 C19 C20 113.8(2) . . ?
N21 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N21 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
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 N21 C15 111.3(2) . . ?
C19 N21 C17 111.6(2) . . ?
C15 N21 C17 111.2(2) . . ?
C19 N21 H21 107(2) . . ?
C15 N21 H21 107(2) . . ?
C17 N21 H21 109(2) . . ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.051

