# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo71025a
_database_code_depnum_ccdc_archive 'CCDC 1839779'
_audit_update_record             
;
2018-04-26 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H33 B F2 N2 Si2'
_chemical_formula_weight         502.55

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   21.64(2)
_cell_length_b                   8.223(6)
_cell_length_c                   32.26(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.40(2)
_cell_angle_gamma                90
_cell_volume                     5693(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2842
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      21.28

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.156
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5196
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24839
_diffrn_reflns_av_unetI/netI     0.1535
_diffrn_reflns_av_R_equivalents  0.2164
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.418
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5219
_reflns_number_gt                2466
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.1041P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5219
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1886
_refine_ls_R_factor_gt           0.0886
_refine_ls_wR_factor_ref         0.2346
_refine_ls_wR_factor_gt          0.1903
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
B1 B 0.3293(3) 0.9723(7) -0.01056(19) 0.0580(15) Uani 1 1 d . . . . .
F1 F 0.28646(15) 0.8995(4) -0.03954(9) 0.0871(11) Uani 1 1 d . . . . .
F2 F 0.33339(18) 1.1348(3) -0.01954(10) 0.0911(11) Uani 1 1 d . . . . .
N1 N 0.31055(17) 0.9520(4) 0.03397(11) 0.0463(9) Uani 1 1 d . . . . .
N2 N 0.39300(19) 0.8891(4) -0.00971(12) 0.0538(10) Uani 1 1 d . . . . .
Si1 Si 0.19432(7) 1.01529(15) 0.12337(5) 0.0621(5) Uani 1 1 d . . . . .
Si2 Si 0.23369(8) 1.22410(17) 0.16976(5) 0.0637(5) Uani 1 1 d . . . . .
C1 C 0.4298(3) 0.8898(7) -0.04029(18) 0.0795(17) Uani 1 1 d . . . . .
H1 H 0.4216 0.9476 -0.0652 0.095 Uiso 1 1 calc R U . . .
C2 C 0.4811(3) 0.7931(8) -0.02958(18) 0.0846(19) Uani 1 1 d . . . . .
H2 H 0.5134 0.7757 -0.0455 0.101 Uiso 1 1 calc R U . . .
C3 C 0.4759(3) 0.7256(7) 0.00957(17) 0.0688(15) Uani 1 1 d . . . . .
H3 H 0.5038 0.6545 0.0246 0.083 Uiso 1 1 calc R U . . .
C4 C 0.4202(2) 0.7863(5) 0.02177(14) 0.0476(11) Uani 1 1 d . . . . .
C5 C 0.3938(2) 0.7637(5) 0.05830(14) 0.0432(11) Uani 1 1 d . . . . .
C6 C 0.3390(2) 0.8463(5) 0.06457(13) 0.0428(11) Uani 1 1 d . . . . .
C7 C 0.3053(2) 0.8513(5) 0.09905(14) 0.0496(12) Uani 1 1 d . . . . .
H7 H 0.3148 0.7926 0.1237 0.059 Uiso 1 1 calc R U . . .
C8 C 0.2555(2) 0.9585(5) 0.09035(14) 0.0504(12) Uani 1 1 d . . . . .
C9 C 0.2613(2) 1.0163(5) 0.04962(15) 0.0526(12) Uani 1 1 d . . . . .
H9 H 0.2341 1.0906 0.0353 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4221(2) 0.6500(5) 0.09145(13) 0.0433(11) Uani 1 1 d . . . . .
C11 C 0.4056(2) 0.4847(5) 0.08947(14) 0.0491(12) Uani 1 1 d . . . . .
C12 C 0.4320(2) 0.3834(5) 0.12110(16) 0.0582(14) Uani 1 1 d . . . . .
H12 H 0.4206 0.2743 0.1202 0.070 Uiso 1 1 calc R U . . .
C13 C 0.4741(2) 0.4362(6) 0.15360(15) 0.0556(13) Uani 1 1 d . . . . .
C14 C 0.4907(2) 0.5994(5) 0.15470(14) 0.0532(12) Uani 1 1 d . . . . .
H14 H 0.5198 0.6368 0.1763 0.064 Uiso 1 1 calc R U . . .
C15 C 0.4651(2) 0.7077(5) 0.12440(14) 0.0486(12) Uani 1 1 d . . . . .
C16 C 0.3602(3) 0.4186(6) 0.05413(17) 0.0732(16) Uani 1 1 d . . . . .
H16A H 0.3784 0.4243 0.0285 0.110 Uiso 1 1 calc R U . . .
H16B H 0.3226 0.4820 0.0515 0.110 Uiso 1 1 calc R U . . .
H16C H 0.3507 0.3075 0.0598 0.110 Uiso 1 1 calc R U . . .
C17 C 0.5004(3) 0.3215(7) 0.18800(18) 0.090(2) Uani 1 1 d . . . . .
H17A H 0.4671 0.2614 0.1978 0.134 Uiso 1 1 calc R U . . .
H17B H 0.5221 0.3829 0.2107 0.134 Uiso 1 1 calc R U . . .
H17C H 0.5289 0.2474 0.1774 0.134 Uiso 1 1 calc R U . . .
C18 C 0.4839(3) 0.8842(5) 0.12656(17) 0.0754(17) Uani 1 1 d . . . . .
H18A H 0.4956 0.9173 0.1001 0.113 Uiso 1 1 calc R U . . .
H18B H 0.5186 0.8985 0.1480 0.113 Uiso 1 1 calc R U . . .
H18C H 0.4495 0.9491 0.1329 0.113 Uiso 1 1 calc R U . . .
C19 C 0.1238(3) 1.0818(8) 0.0881(2) 0.0916(19) Uani 1 1 d . . . . .
H19A H 0.1329 1.1800 0.0741 0.137 Uiso 1 1 calc R U . . .
H19B H 0.0903 1.1012 0.1043 0.137 Uiso 1 1 calc R U . . .
H19C H 0.1118 0.9983 0.0679 0.137 Uiso 1 1 calc R U . . .
C20 C 0.1757(3) 0.8316(6) 0.1544(2) 0.099(2) Uani 1 1 d . . . . .
H20A H 0.1627 0.7439 0.1356 0.149 Uiso 1 1 calc R U . . .
H20B H 0.1429 0.8577 0.1706 0.149 Uiso 1 1 calc R U . . .
H20C H 0.2122 0.7994 0.1727 0.149 Uiso 1 1 calc R U . . .
C21 C 0.2446(3) 1.4146(6) 0.1401(2) 0.093(2) Uani 1 1 d . . . . .
H21A H 0.2581 1.5004 0.1593 0.139 Uiso 1 1 calc R U . . .
H21B H 0.2059 1.4445 0.1240 0.139 Uiso 1 1 calc R U . . .
H21C H 0.2755 1.3969 0.1217 0.139 Uiso 1 1 calc R U . . .
C22 C 0.3106(3) 1.1620(9) 0.1984(2) 0.101(2) Uani 1 1 d . . . . .
H22A H 0.3403 1.1499 0.1789 0.151 Uiso 1 1 calc R U . . .
H22B H 0.3062 1.0605 0.2124 0.151 Uiso 1 1 calc R U . . .
H22C H 0.3249 1.2438 0.2186 0.151 Uiso 1 1 calc R U . . .
C23 C 0.1775(3) 1.2587(6) 0.20871(15) 0.0607(14) Uani 1 1 d . . . . .
C24 C 0.1720(3) 1.1488(7) 0.24127(18) 0.088(2) Uani 1 1 d . . . . .
H24 H 0.1982 1.0589 0.2445 0.106 Uiso 1 1 calc R U . . .
C25 C 0.1280(4) 1.1708(8) 0.2691(2) 0.092(2) Uani 1 1 d . . . . .
H25 H 0.1261 1.0970 0.2908 0.111 Uiso 1 1 calc R U . . .
C26 C 0.0888(3) 1.2968(8) 0.26482(18) 0.0805(17) Uani 1 1 d . . . . .
H26 H 0.0595 1.3106 0.2833 0.097 Uiso 1 1 calc R U . . .
C27 C 0.0919(3) 1.4049(7) 0.23326(19) 0.0734(16) Uani 1 1 d . . . . .
H27 H 0.0646 1.4926 0.2302 0.088 Uiso 1 1 calc R U . . .
C28 C 0.1354(3) 1.3860(6) 0.20554(16) 0.0633(14) Uani 1 1 d . . . . .
H28 H 0.1363 1.4614 0.1841 0.076 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
B1 F1 1.367(7) . ?
B1 F2 1.373(6) . ?
B1 N2 1.536(7) . ?
B1 N1 1.552(7) . ?
N1 C9 1.344(6) . ?
N1 C6 1.397(5) . ?
N2 C1 1.345(7) . ?
N2 C4 1.392(5) . ?
Si1 C8 1.862(5) . ?
Si1 C19 1.864(6) . ?
Si1 C20 1.884(5) . ?
Si1 Si2 2.363(2) . ?
Si2 C21 1.867(5) . ?
Si2 C22 1.867(6) . ?
Si2 C23 1.880(6) . ?
C1 C2 1.373(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.397(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.407(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(6) . ?
C5 C6 1.403(6) . ?
C5 C10 1.491(6) . ?
C6 C7 1.407(6) . ?
C7 C8 1.393(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.418(7) . ?
C9 H9 0.9300 . ?
C10 C15 1.401(6) . ?
C10 C11 1.405(6) . ?
C11 C12 1.382(6) . ?
C11 C16 1.507(7) . ?
C12 C13 1.368(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(7) . ?
C13 C17 1.511(7) . ?
C14 C15 1.384(6) . ?
C14 H14 0.9300 . ?
C15 C18 1.507(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.382(7) . ?
C23 C24 1.402(7) . ?
C24 C25 1.403(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.335(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.359(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?

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
F1 B1 F2 109.8(5) . . ?
F1 B1 N2 110.2(4) . . ?
F2 B1 N2 110.8(5) . . ?
F1 B1 N1 110.5(5) . . ?
F2 B1 N1 109.4(4) . . ?
N2 B1 N1 106.1(4) . . ?
C9 N1 C6 106.1(4) . . ?
C9 N1 B1 128.3(4) . . ?
C6 N1 B1 125.2(4) . . ?
C1 N2 C4 107.6(4) . . ?
C1 N2 B1 126.8(4) . . ?
C4 N2 B1 125.3(4) . . ?
C8 Si1 C19 108.1(3) . . ?
C8 Si1 C20 108.6(2) . . ?
C19 Si1 C20 110.2(3) . . ?
C8 Si1 Si2 108.64(17) . . ?
C19 Si1 Si2 111.9(2) . . ?
C20 Si1 Si2 109.3(2) . . ?
C21 Si2 C22 108.6(3) . . ?
C21 Si2 C23 110.6(3) . . ?
C22 Si2 C23 108.9(3) . . ?
C21 Si2 Si1 110.1(2) . . ?
C22 Si2 Si1 109.9(2) . . ?
C23 Si2 Si1 108.75(18) . . ?
N2 C1 C2 110.4(5) . . ?
N2 C1 H1 124.8 . . ?
C2 C1 H1 124.8 . . ?
C1 C2 C3 107.5(5) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
C2 C3 C4 106.5(5) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
C5 C4 N2 121.2(4) . . ?
C5 C4 C3 130.7(4) . . ?
N2 C4 C3 108.0(4) . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 C10 121.1(4) . . ?
C6 C5 C10 118.5(4) . . ?
N1 C6 C5 120.2(4) . . ?
N1 C6 C7 108.3(4) . . ?
C5 C6 C7 131.4(4) . . ?
C8 C7 C6 109.0(4) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
C7 C8 C9 103.8(4) . . ?
C7 C8 Si1 129.2(4) . . ?
C9 C8 Si1 127.0(3) . . ?
N1 C9 C8 112.7(4) . . ?
N1 C9 H9 123.6 . . ?
C8 C9 H9 123.6 . . ?
C15 C10 C11 120.1(4) . . ?
C15 C10 C5 120.2(4) . . ?
C11 C10 C5 119.7(4) . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 C16 120.5(4) . . ?
C10 C11 C16 121.4(4) . . ?
C13 C12 C11 123.1(4) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C14 118.1(4) . . ?
C12 C13 C17 121.1(5) . . ?
C14 C13 C17 120.8(5) . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C10 119.0(4) . . ?
C14 C15 C18 120.4(4) . . ?
C10 C15 C18 120.6(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 115.2(5) . . ?
C28 C23 Si2 122.8(4) . . ?
C24 C23 Si2 121.9(4) . . ?
C23 C24 C25 121.8(6) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 120.6(6) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.5(6) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.9(6) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 122.1(5) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 B1 N1 C9 -66.9(6) . . . . ?
F2 B1 N1 C9 54.1(7) . . . . ?
N2 B1 N1 C9 173.7(4) . . . . ?
F1 B1 N1 C6 105.7(5) . . . . ?
F2 B1 N1 C6 -133.3(4) . . . . ?
N2 B1 N1 C6 -13.7(6) . . . . ?
F1 B1 N2 C1 67.0(7) . . . . ?
F2 B1 N2 C1 -54.7(7) . . . . ?
N1 B1 N2 C1 -173.3(5) . . . . ?
F1 B1 N2 C4 -106.7(5) . . . . ?
F2 B1 N2 C4 131.6(5) . . . . ?
N1 B1 N2 C4 13.0(6) . . . . ?
C4 N2 C1 C2 -1.2(6) . . . . ?
B1 N2 C1 C2 -175.8(5) . . . . ?
N2 C1 C2 C3 1.0(7) . . . . ?
C1 C2 C3 C4 -0.4(7) . . . . ?
C1 N2 C4 C5 178.3(4) . . . . ?
B1 N2 C4 C5 -7.0(7) . . . . ?
C1 N2 C4 C3 0.9(5) . . . . ?
B1 N2 C4 C3 175.6(4) . . . . ?
C2 C3 C4 C5 -177.3(5) . . . . ?
C2 C3 C4 N2 -0.3(6) . . . . ?
N2 C4 C5 C6 -0.9(6) . . . . ?
C3 C4 C5 C6 175.8(5) . . . . ?
N2 C4 C5 C10 178.3(4) . . . . ?
C3 C4 C5 C10 -5.0(7) . . . . ?
C9 N1 C6 C5 -177.6(4) . . . . ?
B1 N1 C6 C5 8.4(6) . . . . ?
C9 N1 C6 C7 -0.5(5) . . . . ?
B1 N1 C6 C7 -174.5(4) . . . . ?
C4 C5 C6 N1 0.2(6) . . . . ?
C10 C5 C6 N1 -179.0(4) . . . . ?
C4 C5 C6 C7 -176.2(4) . . . . ?
C10 C5 C6 C7 4.6(7) . . . . ?
N1 C6 C7 C8 0.4(5) . . . . ?
C5 C6 C7 C8 177.1(4) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C6 C7 C8 Si1 179.6(3) . . . . ?
C19 Si1 C8 C7 -154.3(4) . . . . ?
C20 Si1 C8 C7 -34.8(5) . . . . ?
Si2 Si1 C8 C7 84.0(4) . . . . ?
C19 Si1 C8 C9 25.4(5) . . . . ?
C20 Si1 C8 C9 144.9(5) . . . . ?
Si2 Si1 C8 C9 -96.3(4) . . . . ?
C6 N1 C9 C8 0.5(5) . . . . ?
B1 N1 C9 C8 174.1(4) . . . . ?
C7 C8 C9 N1 -0.2(5) . . . . ?
Si1 C8 C9 N1 -179.9(3) . . . . ?
C4 C5 C10 C15 92.6(5) . . . . ?
C6 C5 C10 C15 -88.2(5) . . . . ?
C4 C5 C10 C11 -87.4(5) . . . . ?
C6 C5 C10 C11 91.8(5) . . . . ?
C15 C10 C11 C12 1.1(7) . . . . ?
C5 C10 C11 C12 -178.9(4) . . . . ?
C15 C10 C11 C16 -179.2(5) . . . . ?
C5 C10 C11 C16 0.7(7) . . . . ?
C10 C11 C12 C13 -1.2(7) . . . . ?
C16 C11 C12 C13 179.1(5) . . . . ?
C11 C12 C13 C14 0.1(7) . . . . ?
C11 C12 C13 C17 178.5(5) . . . . ?
C12 C13 C14 C15 1.1(7) . . . . ?
C17 C13 C14 C15 -177.3(5) . . . . ?
C13 C14 C15 C10 -1.2(7) . . . . ?
C13 C14 C15 C18 179.7(5) . . . . ?
C11 C10 C15 C14 0.0(7) . . . . ?
C5 C10 C15 C14 -179.9(4) . . . . ?
C11 C10 C15 C18 179.1(5) . . . . ?
C5 C10 C15 C18 -0.8(7) . . . . ?
C21 Si2 C23 C28 20.3(5) . . . . ?
C22 Si2 C23 C28 139.5(5) . . . . ?
Si1 Si2 C23 C28 -100.8(4) . . . . ?
C21 Si2 C23 C24 -165.0(5) . . . . ?
C22 Si2 C23 C24 -45.7(6) . . . . ?
Si1 Si2 C23 C24 74.0(5) . . . . ?
C28 C23 C24 C25 -1.8(9) . . . . ?
Si2 C23 C24 C25 -176.9(5) . . . . ?
C23 C24 C25 C26 1.3(10) . . . . ?
C24 C25 C26 C27 -0.3(10) . . . . ?
C25 C26 C27 C28 -0.1(9) . . . . ?
C24 C23 C28 C27 1.4(8) . . . . ?
Si2 C23 C28 C27 176.5(4) . . . . ?
C26 C27 C28 C23 -0.5(8) . . . . ?

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_20171030a_0m
_database_code_depnum_ccdc_archive 'CCDC 1839780'
_audit_update_record             
;
2018-04-26 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H38 B F2 N3 Si2'
_chemical_formula_weight         545.62
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'

_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. 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.115(5)
_cell_length_b                   11.547(5)
_cell_length_c                   13.669(7)
_cell_angle_alpha                69.556(8)
_cell_angle_beta                 82.496(8)
_cell_angle_gamma                79.484(9)
_cell_volume                     1612.0(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7038
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17616
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.868
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4882
_reflns_number_total             6264
_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. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6264
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0984P)²+1.0957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2115
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.25145(8) 0.31490(9) 0.13634(7) 0.0616(3) Uani 1 1 d . U . . .
Si2 Si 0.25775(8) 0.50751(9) 0.16338(7) 0.0630(3) Uani 1 1 d . . . . .
F1 F 0.7087(2) 0.0844(2) -0.03252(15) 0.0983(8) Uani 1 1 d . . . . .
F2 F 0.64864(19) -0.08875(18) 0.08697(18) 0.0820(6) Uani 1 1 d . . . . .
N1 N 0.5858(2) 0.1038(2) 0.12206(17) 0.0474(5) Uani 1 1 d . . . . .
N2 N 0.8018(2) 0.0013(2) 0.13155(18) 0.0528(6) Uani 1 1 d . . . . .
N3 N 0.2935(3) 0.3541(3) 0.6358(2) 0.0843(9) Uani 1 1 d . . . . .
C1 C 0.9123(3) -0.0562(3) 0.1100(3) 0.0665(8) Uani 1 1 d . . . . .
H1 H 0.9322 -0.0893 0.0559 0.080 Uiso 1 1 calc R U . . .
C2 C 0.9935(3) -0.0590(4) 0.1807(3) 0.0745(9) Uani 1 1 d . . . . .
H2 H 1.0760 -0.0931 0.1819 0.089 Uiso 1 1 calc R U . . .
C3 C 0.9283(3) -0.0019(3) 0.2483(3) 0.0644(8) Uani 1 1 d . . . . .
H3 H 0.9590 0.0096 0.3038 0.077 Uiso 1 1 calc R U . . .
C4 C 0.8075(3) 0.0358(3) 0.2187(2) 0.0513(6) Uani 1 1 d . . . . .
C5 C 0.7055(2) 0.1009(2) 0.2592(2) 0.0461(6) Uani 1 1 d . . . . .
C6 C 0.5963(2) 0.1341(2) 0.2106(2) 0.0461(6) Uani 1 1 d . . . . .
C7 C 0.4843(2) 0.2046(2) 0.2313(2) 0.0485(6) Uani 1 1 d . . . . .
H7 H 0.4662 0.2360 0.2865 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4060(3) 0.2191(3) 0.1559(2) 0.0507(6) Uani 1 1 d . . . . .
C9 C 0.4743(3) 0.1541(3) 0.0907(2) 0.0524(6) Uani 1 1 d . . . . .
H9 H 0.4442 0.1475 0.0328 0.063 Uiso 1 1 calc R U . . .
C10 C 0.7144(3) 0.1351(2) 0.3533(2) 0.0509(6) Uani 1 1 d . . . . .
C11 C 0.7427(3) 0.2532(3) 0.3408(3) 0.0621(8) Uani 1 1 d . . . . .
C12 C 0.7532(4) 0.2803(3) 0.4304(3) 0.0805(11) Uani 1 1 d . . . . .
H12 H 0.7705 0.3590 0.4226 0.097 Uiso 1 1 calc R U . . .
C13 C 0.7395(4) 0.1969(3) 0.5295(3) 0.0805(12) Uani 1 1 d . U . . .
C14 C 0.7085(4) 0.0818(3) 0.5401(3) 0.0804(11) Uani 1 1 d . . . . .
H14 H 0.6951 0.0252 0.6068 0.096 Uiso 1 1 calc R U . . .
C15 C 0.6968(3) 0.0487(3) 0.4532(2) 0.0642(8) Uani 1 1 d . . . . .
C16 C 0.7587(4) 0.3484(3) 0.2341(3) 0.0860(12) Uani 1 1 d . . . . .
H16A H 0.8189 0.3126 0.1916 0.129 Uiso 1 1 calc R U . . .
H16B H 0.7855 0.4198 0.2404 0.129 Uiso 1 1 calc R U . . .
H16C H 0.6819 0.3736 0.2022 0.129 Uiso 1 1 calc R U . . .
C17 C 0.7559(6) 0.2276(5) 0.6261(4) 0.1189(19) Uani 1 1 d . U . . .
H17A H 0.8409 0.2310 0.6290 0.178 Uiso 1 1 calc R U . . .
H17B H 0.7286 0.1641 0.6877 0.178 Uiso 1 1 calc R U . . .
H17C H 0.7084 0.3071 0.6226 0.178 Uiso 1 1 calc R U . . .
C18 C 0.6659(5) -0.0786(3) 0.4687(3) 0.0917(13) Uani 1 1 d . . . . .
H18A H 0.6703 -0.1293 0.5411 0.138 Uiso 1 1 calc R U . . .
H18B H 0.7232 -0.1174 0.4265 0.138 Uiso 1 1 calc R U . . .
H18C H 0.5844 -0.0700 0.4484 0.138 Uiso 1 1 calc R U . . .
C19 C 0.2147(5) 0.3411(5) -0.0010(4) 0.123(2) Uani 1 1 d . U . . .
H19A H 0.2859 0.3608 -0.0480 0.184 Uiso 1 1 calc R U . . .
H19B H 0.1488 0.4092 -0.0210 0.184 Uiso 1 1 calc R U . . .
H19C H 0.1907 0.2668 -0.0040 0.184 Uiso 1 1 calc R U . . .
C20 C 0.1362(4) 0.2301(5) 0.2362(5) 0.1209(19) Uani 1 1 d . . . . .
H20A H 0.1317 0.1529 0.2260 0.181 Uiso 1 1 calc R U . . .
H20B H 0.0572 0.2811 0.2283 0.181 Uiso 1 1 calc R U . . .
H20C H 0.1608 0.2131 0.3052 0.181 Uiso 1 1 calc R U . . .
C21 C 0.3952(4) 0.5787(4) 0.0907(3) 0.0891(12) Uani 1 1 d . . . . .
H21A H 0.3872 0.6045 0.0168 0.134 Uiso 1 1 calc R U . . .
H21B H 0.4677 0.5182 0.1085 0.134 Uiso 1 1 calc R U . . .
H21C H 0.4015 0.6499 0.1096 0.134 Uiso 1 1 calc R U . . .
C22 C 0.1165(5) 0.6189(5) 0.1193(4) 0.1160(18) Uani 1 1 d . . . . .
H22A H 0.0457 0.5800 0.1528 0.174 Uiso 1 1 calc R U . . .
H22B H 0.1153 0.6421 0.0448 0.174 Uiso 1 1 calc R U . . .
H22C H 0.1154 0.6921 0.1376 0.174 Uiso 1 1 calc R U . . .
C23 C 0.2677(3) 0.4692(3) 0.3072(2) 0.0582(7) Uani 1 1 d . . . . .
C24 C 0.3793(3) 0.4446(3) 0.3517(3) 0.0611(8) Uani 1 1 d . . . . .
H24 H 0.4505 0.4540 0.3076 0.073 Uiso 1 1 calc R U . . .
C25 C 0.3892(3) 0.4068(3) 0.4582(3) 0.0650(8) Uani 1 1 d . . . . .
H25 H 0.4663 0.3909 0.4836 0.078 Uiso 1 1 calc R U . . .
C26 C 0.2853(3) 0.3918(3) 0.5291(3) 0.0636(8) Uani 1 1 d . . . . .
C27 C 0.1730(3) 0.4167(3) 0.4867(3) 0.0720(9) Uani 1 1 d . . . . .
H27 H 0.1014 0.4095 0.5307 0.086 Uiso 1 1 calc R U . . .
C28 C 0.1662(3) 0.4523(4) 0.3790(3) 0.0710(9) Uani 1 1 d . . . . .
H28 H 0.0894 0.4655 0.3537 0.085 Uiso 1 1 calc R U . . .
C29 C 0.4106(5) 0.3108(5) 0.6783(4) 0.1152(18) Uani 1 1 d . . . . .
H29A H 0.4496 0.2395 0.6594 0.173 Uiso 1 1 calc R U . . .
H29B H 0.4002 0.2877 0.7532 0.173 Uiso 1 1 calc R U . . .
H29C H 0.4608 0.3761 0.6509 0.173 Uiso 1 1 calc R U . . .
C30 C 0.1870(5) 0.3310(5) 0.7065(3) 0.0984(13) Uani 1 1 d . . . . .
H30A H 0.1275 0.4054 0.6913 0.148 Uiso 1 1 calc R U . . .
H30B H 0.2094 0.3074 0.7771 0.148 Uiso 1 1 calc R U . . .
H30C H 0.1525 0.2647 0.6985 0.148 Uiso 1 1 calc R U . . .
B1 B 0.6859(3) 0.0238(3) 0.0724(3) 0.0571(8) Uani 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 Si2 2.3929(17) . ?
Si1 C8 1.862(3) . ?
Si1 C19 1.882(4) . ?
Si1 C20 1.879(5) . ?
Si2 C21 1.868(4) . ?
Si2 C22 1.858(4) . ?
Si2 C23 1.872(3) . ?
N1 C6 1.396(3) . ?
N1 C9 1.327(4) . ?
N2 C1 1.335(4) . ?
N2 C4 1.393(4) . ?
N3 C26 1.379(4) . ?
N3 C29 1.428(6) . ?
N3 C30 1.429(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.394(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.401(4) . ?
C4 C5 1.405(4) . ?
C5 C6 1.387(4) . ?
C5 C10 1.491(4) . ?
C6 C7 1.412(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(4) . ?
C8 C9 1.420(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.403(4) . ?
C10 C15 1.396(4) . ?
C11 C12 1.389(5) . ?
C11 C16 1.500(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(6) . ?
C13 C14 1.388(5) . ?
C13 C17 1.522(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(4) . ?
C15 C18 1.507(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.392(5) . ?
C23 C28 1.390(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.402(5) . ?
C26 C27 1.385(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(5) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
B1 F1 1.371(4) . ?
B1 F2 1.376(4) . ?
B1 N1 1.554(4) . ?
B1 N2 1.544(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Si1 Si2 108.41(10) . . ?
C8 Si1 C19 107.32(18) . . ?
C8 Si1 C20 109.35(19) . . ?
C19 Si1 Si2 111.72(18) . . ?
C20 Si1 Si2 108.29(19) . . ?
C20 Si1 C19 111.7(3) . . ?
C21 Si2 Si1 110.95(14) . . ?
C21 Si2 C23 109.33(18) . . ?
C22 Si2 Si1 110.0(2) . . ?
C22 Si2 C21 109.5(2) . . ?
C22 Si2 C23 110.34(19) . . ?
C23 Si2 Si1 106.65(10) . . ?
C6 N1 B1 125.9(2) . . ?
C9 N1 C6 106.8(2) . . ?
C9 N1 B1 127.3(2) . . ?
C1 N2 C4 108.3(3) . . ?
C1 N2 B1 126.4(3) . . ?
C4 N2 B1 125.3(2) . . ?
C26 N3 C29 120.0(4) . . ?
C26 N3 C30 120.8(4) . . ?
C29 N3 C30 117.8(4) . . ?
N2 C1 H1 125.1 . . ?
N2 C1 C2 109.7(3) . . ?
C2 C1 H1 125.1 . . ?
C1 C2 H2 126.5 . . ?
C3 C2 C1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
C2 C3 H3 126.1 . . ?
C2 C3 C4 107.8(3) . . ?
C4 C3 H3 126.1 . . ?
N2 C4 C3 107.1(3) . . ?
N2 C4 C5 121.7(2) . . ?
C3 C4 C5 131.1(3) . . ?
C4 C5 C10 120.4(2) . . ?
C6 C5 C4 119.6(2) . . ?
C6 C5 C10 120.0(2) . . ?
N1 C6 C7 107.9(2) . . ?
C5 C6 N1 121.1(2) . . ?
C5 C6 C7 130.9(2) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 C6 108.5(2) . . ?
C8 C7 H7 125.7 . . ?
C7 C8 Si1 127.8(2) . . ?
C7 C8 C9 104.5(2) . . ?
C9 C8 Si1 127.5(2) . . ?
N1 C9 C8 112.2(2) . . ?
N1 C9 H9 123.9 . . ?
C8 C9 H9 123.9 . . ?
C11 C10 C5 119.7(3) . . ?
C15 C10 C5 119.9(2) . . ?
C15 C10 C11 120.3(3) . . ?
C10 C11 C16 121.1(3) . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 C16 120.9(3) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 C11 123.3(3) . . ?
C13 C12 H12 118.4 . . ?
C12 C13 C14 117.7(3) . . ?
C12 C13 C17 122.1(4) . . ?
C14 C13 C17 120.1(4) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C10 C15 C18 121.4(3) . . ?
C14 C15 C10 118.9(3) . . ?
C14 C15 C18 119.8(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Si2 122.3(2) . . ?
C28 C23 Si2 123.0(3) . . ?
C28 C23 C24 114.5(3) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 C23 123.1(3) . . ?
C25 C24 H24 118.4 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.3(3) . . ?
C26 C25 H25 119.3 . . ?
N3 C26 C25 122.1(3) . . ?
N3 C26 C27 121.2(3) . . ?
C27 C26 C25 116.7(3) . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 123.7(3) . . ?
C23 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1 B1 F2 109.5(3) . . ?
F1 B1 N1 111.3(3) . . ?
F1 B1 N2 110.7(3) . . ?
F2 B1 N1 109.7(3) . . ?
F2 B1 N2 109.7(2) . . ?
N2 B1 N1 105.9(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9 F2 0.93 2.38 3.295(3) 166.8 2_655
C9 H9 F2 0.93 2.38 3.295(3) 166.8 2_655
C9 H9 F2 0.93 2.38 3.295(3) 166.8 2_655
C9 H9 F2 0.93 2.38 3.295(3) 166.8 2_655

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 Si2 C23 C24 93.6(3) . . . . ?
Si1 Si2 C23 C28 -80.6(3) . . . . ?
Si1 C8 C9 N1 174.5(2) . . . . ?
Si2 Si1 C8 C7 40.3(3) . . . . ?
Si2 Si1 C8 C9 -133.3(2) . . . . ?
Si2 C23 C24 C25 -174.8(2) . . . . ?
Si2 C23 C28 C27 176.1(3) . . . . ?
F1 B1 N1 C6 -127.7(3) . . . . ?
F1 B1 N1 C9 53.8(4) . . . . ?
F1 B1 N2 C1 -54.5(4) . . . . ?
F1 B1 N2 C4 127.0(3) . . . . ?
F2 B1 N1 C6 111.0(3) . . . . ?
F2 B1 N1 C9 -67.6(4) . . . . ?
F2 B1 N2 C1 66.4(4) . . . . ?
F2 B1 N2 C4 -112.1(3) . . . . ?
N1 C6 C7 C8 -0.7(3) . . . . ?
N1 B1 N2 C1 -175.3(3) . . . . ?
N1 B1 N2 C4 6.2(4) . . . . ?
N2 C1 C2 C3 0.7(4) . . . . ?
N2 C4 C5 C6 -1.1(4) . . . . ?
N2 C4 C5 C10 179.3(2) . . . . ?
N2 B1 N1 C6 -7.3(4) . . . . ?
N2 B1 N1 C9 174.1(3) . . . . ?
N3 C26 C27 C28 -178.7(3) . . . . ?
C1 N2 C4 C3 1.0(3) . . . . ?
C1 N2 C4 C5 178.6(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 N2 -0.6(4) . . . . ?
C2 C3 C4 C5 -177.8(3) . . . . ?
C3 C4 C5 C6 175.9(3) . . . . ?
C3 C4 C5 C10 -3.8(5) . . . . ?
C4 N2 C1 C2 -1.0(4) . . . . ?
C4 C5 C6 N1 0.0(4) . . . . ?
C4 C5 C6 C7 -176.0(3) . . . . ?
C4 C5 C10 C11 94.2(3) . . . . ?
C4 C5 C10 C15 -84.6(4) . . . . ?
C5 C6 C7 C8 175.7(3) . . . . ?
C5 C10 C11 C12 -178.4(3) . . . . ?
C5 C10 C11 C16 2.8(5) . . . . ?
C5 C10 C15 C14 178.5(3) . . . . ?
C5 C10 C15 C18 -1.5(5) . . . . ?
C6 N1 C9 C8 -0.1(3) . . . . ?
C6 C5 C10 C11 -85.4(3) . . . . ?
C6 C5 C10 C15 95.8(3) . . . . ?
C6 C7 C8 Si1 -174.1(2) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C7 C8 C9 N1 -0.4(3) . . . . ?
C9 N1 C6 C5 -176.3(2) . . . . ?
C9 N1 C6 C7 0.5(3) . . . . ?
C10 C5 C6 N1 179.7(2) . . . . ?
C10 C5 C6 C7 3.7(4) . . . . ?
C10 C11 C12 C13 1.2(6) . . . . ?
C11 C10 C15 C14 -0.3(5) . . . . ?
C11 C10 C15 C18 179.8(3) . . . . ?
C11 C12 C13 C14 -2.8(6) . . . . ?
C11 C12 C13 C17 177.9(4) . . . . ?
C12 C13 C14 C15 2.9(6) . . . . ?
C13 C14 C15 C10 -1.4(6) . . . . ?
C13 C14 C15 C18 178.6(4) . . . . ?
C15 C10 C11 C12 0.4(5) . . . . ?
C15 C10 C11 C16 -178.4(3) . . . . ?
C16 C11 C12 C13 -180.0(4) . . . . ?
C17 C13 C14 C15 -177.8(4) . . . . ?
C19 Si1 C8 C7 161.1(3) . . . . ?
C19 Si1 C8 C9 -12.5(4) . . . . ?
C20 Si1 C8 C7 -77.6(3) . . . . ?
C20 Si1 C8 C9 108.8(3) . . . . ?
C21 Si2 C23 C24 -26.4(3) . . . . ?
C21 Si2 C23 C28 159.4(3) . . . . ?
C22 Si2 C23 C24 -146.9(3) . . . . ?
C22 Si2 C23 C28 38.9(4) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C24 C23 C28 C27 1.5(5) . . . . ?
C24 C25 C26 N3 180.0(3) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C26 C27 C28 C23 -2.1(6) . . . . ?
C28 C23 C24 C25 -0.2(5) . . . . ?
C29 N3 C26 C25 -9.4(5) . . . . ?
C29 N3 C26 C27 170.4(4) . . . . ?
C30 N3 C26 C25 -175.5(4) . . . . ?
C30 N3 C26 C27 4.4(5) . . . . ?
B1 N1 C6 C5 4.9(4) . . . . ?
B1 N1 C6 C7 -178.3(3) . . . . ?
B1 N1 C9 C8 178.7(3) . . . . ?
B1 N2 C1 C2 -179.7(3) . . . . ?
B1 N2 C4 C3 179.7(3) . . . . ?
B1 N2 C4 C5 -2.7(4) . . . . ?

