# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_djr1
_database_code_depnum_ccdc_archive 'CCDC 1545248'
_audit_update_record             
;
2017-04-21 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H26 N O Si, B F4'
_chemical_formula_sum            'C27 H26 B F4 N O Si'
_chemical_formula_weight         495.39

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_spaCe_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   9.6894(7)
_cell_length_b                   14.7175(11)
_cell_length_c                   17.3626(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.186(2)
_cell_angle_gamma                90.00
_cell_volume                     2474.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9043
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      23.96

_exptl_crystal_description       PRISM
_exptl_crystal_colour            gold
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SAINT ver 8.34A; BRUKER SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8_VENTURE PHOTON 100 CMOS area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            118973
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         27.41
_reflns_number_total             5151
_reflns_number_gt                3583
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0678P)²+4.0100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5151
_refine_ls_number_parameters     385
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.1865
_refine_ls_wR_factor_gt          0.1647
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001


# start Validation Reply Form
_vrf_PLAT029_djr1                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.913 Note  
RESPONSE: The weakly diffracting nature of the sample meant that much of the
high angle data were deemed to be too low in quality during the data reduction,
and was therefore discarded. Which led to a low completeness of data from 
ca. 0.85 A upwards, and lowering the overall level of completeness as a result.
;
# end Validation Reply Form

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 0.73289(6) 0.04358(4) 0.57058(3) 0.04192(14) Uani 1 1 d . . .
O1 O 0.99664(16) 0.18605(12) 0.26851(9) 0.0646(5) Uani 1 1 d . . .
N1 N 0.52313(15) 0.28364(9) 0.49996(8) 0.0352(4) Uani 1 1 d . . .
C1 C 0.61608(19) 0.14957(12) 0.56409(10) 0.0357(5) Uani 1 1 d . . .
C2 C 0.62645(18) 0.21467(11) 0.50893(10) 0.0337(4) Uani 1 1 d . . .
C3 C 0.5468(2) 0.36301(12) 0.45538(10) 0.0392(5) Uani 1 1 d . . .
C4 C 0.6786(2) 0.39876(13) 0.44829(11) 0.0463(5) Uani 1 1 d . . .
H4A H 0.750(2) 0.3764(13) 0.4780(11) 0.050(6) Uiso 1 1 d . . .
C5 C 0.6969(3) 0.47335(14) 0.40190(13) 0.0592(6) Uani 1 1 d . . .
H5A H 0.796(2) 0.4969(16) 0.4001(14) 0.075(7) Uiso 1 1 d . . .
C6 C 0.5866(3) 0.51333(16) 0.36300(14) 0.0721(8) Uani 1 1 d . . .
H6A H 0.6013 0.5611 0.3292 0.087 Uiso 1 1 calc R . .
C7 C 0.4563(3) 0.48342(16) 0.37373(13) 0.0674(7) Uani 1 1 d . . .
H7A H 0.374(2) 0.5096(17) 0.3498(14) 0.076(7) Uiso 1 1 d . . .
C8 C 0.4322(2) 0.40886(14) 0.42214(11) 0.0502(6) Uani 1 1 d . . .
C9 C 0.2992(2) 0.38427(15) 0.44462(13) 0.0576(6) Uani 1 1 d . . .
H9A H 0.2219 0.4108 0.4206 0.069 Uiso 1 1 calc R . .
C10 C 0.2836(2) 0.32244(14) 0.50079(13) 0.0510(6) Uani 1 1 d . . .
H10A H 0.1966 0.3133 0.5202 0.061 Uiso 1 1 calc R . .
C11 C 0.39641(19) 0.27134(12) 0.53073(11) 0.0390(5) Uani 1 1 d . . .
C12 C 0.38467(19) 0.20731(13) 0.59200(11) 0.0412(5) Uani 1 1 d . . .
C13 C 0.2626(2) 0.19990(15) 0.63333(13) 0.0540(6) Uani 1 1 d . . .
H13A H 0.187(2) 0.2377(15) 0.6169(12) 0.061(6) Uiso 1 1 d . . .
C14 C 0.2585(2) 0.14490(17) 0.69599(13) 0.0641(7) Uani 1 1 d . . .
H14A H 0.180(2) 0.1415(15) 0.7236(12) 0.059(6) Uiso 1 1 d . . .
C15 C 0.3729(3) 0.09689(17) 0.72101(13) 0.0651(7) Uani 1 1 d . . .
H15A H 0.372(3) 0.0602(18) 0.7666(15) 0.084(8) Uiso 1 1 d . . .
C16 C 0.4926(2) 0.10126(15) 0.68148(11) 0.0529(6) Uani 1 1 d . . .
H16A H 0.5699 0.0690 0.6994 0.063 Uiso 1 1 calc R . .
C17 C 0.4999(2) 0.15397(12) 0.61410(10) 0.0398(5) Uani 1 1 d . . .
C18 C 0.72950(18) 0.21055(11) 0.44798(10) 0.0349(4) Uani 1 1 d . . .
C19 C 0.68354(19) 0.19105(12) 0.37261(11) 0.0386(5) Uani 1 1 d . . .
H19A H 0.5875(17) 0.1842(12) 0.3614(10) 0.033(5) Uiso 1 1 d . . .
C20 C 0.7751(2) 0.18149(13) 0.31506(11) 0.0458(5) Uani 1 1 d . . .
H20A H 0.7433 0.1664 0.2655 0.055 Uiso 1 1 calc R . .
C21 C 0.9150(2) 0.19417(13) 0.33052(11) 0.0462(5) Uani 1 1 d . . .
C22 C 0.9627(2) 0.21449(14) 0.40445(12) 0.0480(6) Uani 1 1 d . . .
H22A H 1.0565 0.2233 0.4150 0.058 Uiso 1 1 calc R . .
C23 C 0.8694(2) 0.22167(13) 0.46296(11) 0.0426(5) Uani 1 1 d . . .
H23A H 0.9002(18) 0.2336(12) 0.5132(10) 0.035(5) Uiso 1 1 d . . .
C24 C 1.1378(2) 0.2100(2) 0.27816(16) 0.0839(9) Uani 1 1 d . . .
H24A H 1.1837 0.1675 0.3123 0.102(10) Uiso 1 1 calc R . .
H24B H 1.1453 0.2700 0.2997 0.122 Uiso 1 1 calc R . .
H24C H 1.1800 0.2089 0.2290 0.122 Uiso 1 1 calc R . .
C25 C 0.6216(2) -0.05632(14) 0.59262(14) 0.0570(6) Uani 1 1 d . . .
H25A H 0.6775 -0.1101 0.5963 0.085 Uiso 1 1 calc R . .
H25B H 0.5522 -0.0638 0.5522 0.085 Uiso 1 1 calc R . .
H25C H 0.5780 -0.0463 0.6406 0.085 Uiso 1 1 calc R . .
C26 C 0.8081(2) 0.00823(15) 0.47828(14) 0.0597(7) Uani 1 1 d . . .
H26A H 0.8801 0.0497 0.4655 0.079(8) Uiso 1 1 calc R . .
H26B H 0.7373 0.0086 0.4380 0.100(9) Uiso 1 1 calc R . .
H26C H 0.8456 -0.0519 0.4837 0.120 Uiso 1 1 calc R . .
C27 C 0.8697(3) 0.06344(19) 0.64700(15) 0.0728(8) Uani 1 1 d . . .
H27A H 0.9306 0.0120 0.6499 0.137(13) Uiso 1 1 calc R . .
H27B H 0.8277 0.0716 0.6957 0.164 Uiso 1 1 calc R . .
H27C H 0.9212 0.1169 0.6348 0.164 Uiso 1 1 calc R . .
B1 B 0.9336(3) 0.3866(2) 0.65265(17) 0.0740(10) Uani 1 1 d D . .
F1 F 1.0246(3) 0.3753(3) 0.6002(2) 0.1673(13) Uani 0.6607(18) 1 d PD A 1
F2 F 0.8112(2) 0.3502(2) 0.62295(13) 0.0970(9) Uani 0.6607(18) 1 d PD A 1
F3 F 0.8969(4) 0.4687(2) 0.6708(2) 0.1710(13) Uani 0.6607(18) 1 d PD A 1
F4 F 0.9646(4) 0.3316(3) 0.7155(2) 0.1716(16) Uani 0.6607(18) 1 d PD A 1
F1' F 0.9063(8) 0.4300(5) 0.7129(3) 0.219(3) Uani 0.3393(18) 1 d PD A 2
F2' F 0.8993(8) 0.3104(5) 0.6383(5) 0.253(3) Uani 0.3393(18) 1 d PD A 2
F3' F 0.9502(9) 0.4448(5) 0.5907(5) 0.190(4) Uani 0.3393(18) 1 d PD A 2
F4' F 1.0726(5) 0.3921(4) 0.6726(3) 0.1057(16) Uani 0.3393(18) 1 d PD A 2


_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 C26 1.860(2) . ?
Si1 C27 1.862(3) . ?
Si1 C25 1.871(2) . ?
Si1 C1 1.9281(19) . ?
O1 C21 1.365(2) . ?
O1 C24 1.416(3) . ?
N1 C11 1.370(2) . ?
N1 C3 1.425(2) . ?
N1 C2 1.430(2) . ?
C1 C2 1.361(2) . ?
C1 C17 1.449(3) . ?
C2 C18 1.484(2) . ?
C3 C4 1.391(3) . ?
C3 C8 1.404(3) . ?
C4 C5 1.377(3) . ?
C4 H4A 0.91(2) . ?
C5 C6 1.375(4) . ?
C5 H5A 1.02(2) . ?
C6 C7 1.357(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.407(3) . ?
C7 H7A 0.96(2) . ?
C8 C9 1.408(3) . ?
C9 C10 1.347(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.409(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.429(3) . ?
C12 C17 1.406(3) . ?
C12 C13 1.411(3) . ?
C13 C14 1.358(3) . ?
C13 H13A 0.96(2) . ?
C14 C15 1.371(3) . ?
C14 H14A 0.92(2) . ?
C15 C16 1.371(3) . ?
C15 H15A 0.96(3) . ?
C16 C17 1.408(3) . ?
C16 H16A 0.9300 . ?
C18 C23 1.380(3) . ?
C18 C19 1.396(3) . ?
C19 C20 1.369(3) . ?
C19 H19A 0.948(17) . ?
C20 C21 1.384(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.380(3) . ?
C22 C23 1.389(3) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.929(17) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
B1 F2' 1.194(7) . ?
B1 F1' 1.262(6) . ?
B1 F1 1.302(4) . ?
B1 F3 1.302(4) . ?
B1 F4' 1.380(5) . ?
B1 F4 1.383(5) . ?
B1 F2 1.383(4) . ?
B1 F3' 1.389(8) . ?

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
C26 Si1 C27 111.49(12) . . ?
C26 Si1 C25 101.78(10) . . ?
C27 Si1 C25 112.18(11) . . ?
C26 Si1 C1 115.11(9) . . ?
C27 Si1 C1 108.35(10) . . ?
C25 Si1 C1 107.82(9) . . ?
C21 O1 C24 118.10(18) . . ?
C11 N1 C3 119.04(15) . . ?
C11 N1 C2 119.87(14) . . ?
C3 N1 C2 120.99(15) . . ?
C2 C1 C17 118.04(16) . . ?
C2 C1 Si1 123.48(14) . . ?
C17 C1 Si1 117.96(13) . . ?
C1 C2 N1 120.41(16) . . ?
C1 C2 C18 122.88(16) . . ?
N1 C2 C18 116.02(14) . . ?
C4 C3 C8 119.72(17) . . ?
C4 C3 N1 121.70(17) . . ?
C8 C3 N1 118.46(17) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4A 120.4(13) . . ?
C3 C4 H4A 119.8(13) . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5A 123.6(14) . . ?
C4 C5 H5A 115.5(14) . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C6 C7 C8 120.8(2) . . ?
C6 C7 H7A 124.5(15) . . ?
C8 C7 H7A 114.7(15) . . ?
C3 C8 C7 118.3(2) . . ?
C3 C8 C9 118.69(19) . . ?
C7 C8 C9 122.7(2) . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 121.4(2) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
N1 C11 C10 118.66(17) . . ?
N1 C11 C12 118.39(16) . . ?
C10 C11 C12 122.94(18) . . ?
C17 C12 C13 119.37(18) . . ?
C17 C12 C11 119.10(17) . . ?
C13 C12 C11 121.45(18) . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13A 122.6(13) . . ?
C12 C13 H13A 117.0(13) . . ?
C13 C14 C15 120.9(2) . . ?
C13 C14 H14A 120.0(14) . . ?
C15 C14 H14A 119.1(13) . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15A 121.5(15) . . ?
C16 C15 H15A 118.1(15) . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C12 C17 C16 118.01(18) . . ?
C12 C17 C1 119.23(16) . . ?
C16 C17 C1 122.57(18) . . ?
C23 C18 C19 118.48(17) . . ?
C23 C18 C2 122.93(16) . . ?
C19 C18 C2 118.54(16) . . ?
C20 C19 C18 120.86(17) . . ?
C20 C19 H19A 119.8(10) . . ?
C18 C19 H19A 119.3(10) . . ?
C19 C20 C21 120.12(18) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
O1 C21 C22 124.66(18) . . ?
O1 C21 C20 115.33(18) . . ?
C22 C21 C20 120.01(18) . . ?
C21 C22 C23 119.51(18) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C18 C23 C22 120.98(18) . . ?
C18 C23 H23A 118.5(11) . . ?
C22 C23 H23A 120.5(11) . . ?
O1 C24 H24A 109.5 . . ?
O1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F2' B1 F1' 125.7(6) . . ?
F2' B1 F1 85.6(5) . . ?
F1' B1 F1 144.4(5) . . ?
F2' B1 F3 147.8(5) . . ?
F1' B1 F3 42.4(4) . . ?
F1 B1 F3 119.2(3) . . ?
F2' B1 F4' 111.6(5) . . ?
F1' B1 F4' 89.8(5) . . ?
F1 B1 F4' 60.2(3) . . ?
F3 B1 F4' 99.1(3) . . ?
F2' B1 F4 70.4(5) . . ?
F1' B1 F4 71.8(4) . . ?
F1 B1 F4 110.1(3) . . ?
F3 B1 F4 113.9(3) . . ?
F4' B1 F4 69.9(3) . . ?
F2' B1 F2 48.0(4) . . ?
F1' B1 F2 107.5(4) . . ?
F1 B1 F2 106.5(3) . . ?
F3 B1 F2 102.2(3) . . ?
F4' B1 F2 158.6(4) . . ?
F4 B1 F2 103.0(3) . . ?
F2' B1 F3' 117.2(6) . . ?
F1' B1 F3' 111.3(5) . . ?
F1 B1 F3' 55.7(4) . . ?
F3 B1 F3' 69.9(4) . . ?
F4' B1 F3' 91.0(5) . . ?
F4 B1 F3' 160.8(5) . . ?
F2 B1 F3' 94.2(4) . . ?

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
C26 Si1 C1 C2 -24.83(19) . . . . ?
C27 Si1 C1 C2 100.74(17) . . . . ?
C25 Si1 C1 C2 -137.63(16) . . . . ?
C26 Si1 C1 C17 146.73(14) . . . . ?
C27 Si1 C1 C17 -87.70(16) . . . . ?
C25 Si1 C1 C17 33.93(17) . . . . ?
C17 C1 C2 N1 -1.6(2) . . . . ?
Si1 C1 C2 N1 170.00(12) . . . . ?
C17 C1 C2 C18 -171.64(16) . . . . ?
Si1 C1 C2 C18 -0.1(2) . . . . ?
C11 N1 C2 C1 -18.1(2) . . . . ?
C3 N1 C2 C1 165.74(16) . . . . ?
C11 N1 C2 C18 152.64(16) . . . . ?
C3 N1 C2 C18 -23.5(2) . . . . ?
C11 N1 C3 C4 154.11(17) . . . . ?
C2 N1 C3 C4 -29.7(2) . . . . ?
C11 N1 C3 C8 -21.8(2) . . . . ?
C2 N1 C3 C8 154.41(16) . . . . ?
C8 C3 C4 C5 -6.9(3) . . . . ?
N1 C3 C4 C5 177.25(17) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 4.3(3) . . . . ?
C5 C6 C7 C8 -2.7(4) . . . . ?
C4 C3 C8 C7 8.4(3) . . . . ?
N1 C3 C8 C7 -175.60(17) . . . . ?
C4 C3 C8 C9 -165.29(19) . . . . ?
N1 C3 C8 C9 10.7(3) . . . . ?
C6 C7 C8 C3 -3.7(3) . . . . ?
C6 C7 C8 C9 169.8(2) . . . . ?
C3 C8 C9 C10 4.6(3) . . . . ?
C7 C8 C9 C10 -168.9(2) . . . . ?
C8 C9 C10 C11 -9.3(3) . . . . ?
C3 N1 C11 C10 17.4(2) . . . . ?
C2 N1 C11 C10 -158.87(17) . . . . ?
C3 N1 C11 C12 -162.47(16) . . . . ?
C2 N1 C11 C12 21.3(2) . . . . ?
C9 C10 C11 N1 -1.9(3) . . . . ?
C9 C10 C11 C12 177.9(2) . . . . ?
N1 C11 C12 C17 -5.3(3) . . . . ?
C10 C11 C12 C17 174.91(18) . . . . ?
N1 C11 C12 C13 171.34(17) . . . . ?
C10 C11 C12 C13 -8.5(3) . . . . ?
C17 C12 C13 C14 3.0(3) . . . . ?
C11 C12 C13 C14 -173.6(2) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C13 C14 C15 C16 -2.2(4) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C13 C12 C17 C16 -5.8(3) . . . . ?
C11 C12 C17 C16 170.87(17) . . . . ?
C13 C12 C17 C1 169.30(17) . . . . ?
C11 C12 C17 C1 -14.0(3) . . . . ?
C15 C16 C17 C12 4.8(3) . . . . ?
C15 C16 C17 C1 -170.1(2) . . . . ?
C2 C1 C17 C12 17.3(3) . . . . ?
Si1 C1 C17 C12 -154.70(14) . . . . ?
C2 C1 C17 C16 -167.79(18) . . . . ?
Si1 C1 C17 C16 20.2(2) . . . . ?
C1 C2 C18 C23 -69.6(2) . . . . ?
N1 C2 C18 C23 119.93(19) . . . . ?
C1 C2 C18 C19 107.8(2) . . . . ?
N1 C2 C18 C19 -62.6(2) . . . . ?
C23 C18 C19 C20 1.2(3) . . . . ?
C2 C18 C19 C20 -176.35(17) . . . . ?
C18 C19 C20 C21 -2.2(3) . . . . ?
C24 O1 C21 C22 -7.5(3) . . . . ?
C24 O1 C21 C20 171.7(2) . . . . ?
C19 C20 C21 O1 -177.85(18) . . . . ?
C19 C20 C21 C22 1.5(3) . . . . ?
O1 C21 C22 C23 179.52(19) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C19 C18 C23 C22 0.6(3) . . . . ?
C2 C18 C23 C22 177.99(18) . . . . ?
C21 C22 C23 C18 -1.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_full 0.913
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.054

