# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_(C17H31BN3O2Si)+(CF3O3S)-
_database_code_depnum_ccdc_archive 'CCDC 1879929'
loop_
_audit_author_name
_audit_author_address
'Bo Li'
;Boston College
United States of America
;
_audit_update_record             
;
2018-11-19 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C17 H31 B N3 O2 Si)+, (C F3 O3 S)-, 0.5(H2 O)'
_chemical_formula_sum            'C18 H32 B F3 N3 O5.50 S Si'
_chemical_formula_weight         506.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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

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

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

_cell_length_a                   15.3865(16)
_cell_length_b                   6.5658(7)
_cell_length_c                   26.361(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.703(3)
_cell_angle_gamma                90
_cell_volume                     2662.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8831
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      28.09

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.220
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6264
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
Sheldrick, G.M. (2013). SADABS. Bruker AXS Inc. Madison, WI USA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa DUO CCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12645
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         1.541
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6613
_reflns_number_gt                4607
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0769P)²+0.3206P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6613
_refine_ls_number_parameters     325
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.56636(4) 0.44471(10) 0.76929(2) 0.02258(16) Uani 1 1 d . . . . .
O1 O 0.28286(12) 1.0124(3) 0.53886(7) 0.0420(5) Uani 1 1 d . . . . .
O2 O 0.42011(11) 1.1203(3) 0.52447(6) 0.0312(4) Uani 1 1 d . . . . .
N1 N 0.48596(14) 0.7641(3) 0.56528(8) 0.0239(4) Uani 1 1 d . . . . .
H1N H 0.4894(17) 0.724(4) 0.5326(11) 0.035(7) Uiso 1 1 d . . . . .
H2N H 0.506(2) 0.656(5) 0.5826(12) 0.049(9) Uiso 1 1 d . . . . .
H3N H 0.5255(18) 0.864(4) 0.5698(10) 0.031(7) Uiso 1 1 d . . . . .
N2 N 0.48108(12) 0.5287(3) 0.72894(6) 0.0213(4) Uani 1 1 d . . . . .
N3 N 0.35603(12) 0.5657(3) 0.67926(6) 0.0237(4) Uani 1 1 d . . . . .
B1 B 0.39933(17) 0.4314(4) 0.71616(9) 0.0234(5) Uani 1 1 d . . . . .
C1 C 0.1562(3) 1.2162(7) 0.52068(14) 0.0549(14) Uani 0.808(8) 1 d D . P A 1
H1A H 0.132362 1.332947 0.501979 0.082 Uiso 0.808(8) 1 calc R U P A 1
H1B H 0.125057 1.092260 0.510500 0.082 Uiso 0.808(8) 1 calc R U P A 1
H1C H 0.149257 1.238338 0.557173 0.082 Uiso 0.808(8) 1 calc R U P A 1
C2 C 0.2514(3) 1.1932(9) 0.50896(19) 0.0403(12) Uani 0.808(8) 1 d D . P A 1
H2A H 0.259542 1.170345 0.472198 0.048 Uiso 0.808(8) 1 calc R U P A 1
H2B H 0.283868 1.317181 0.519113 0.048 Uiso 0.808(8) 1 calc R U P A 1
C1X C 0.2246(11) 1.324(2) 0.5315(6) 0.043(5) Uiso 0.192(8) 1 d D . P A 2
H1X1 H 0.192937 1.423304 0.510734 0.064 Uiso 0.192(8) 1 calc R U P A 2
H1X2 H 0.191644 1.294174 0.562208 0.064 Uiso 0.192(8) 1 calc R U P A 2
H1X3 H 0.281713 1.378847 0.541005 0.064 Uiso 0.192(8) 1 calc R U P A 2
C2X C 0.2363(16) 1.131(3) 0.5018(8) 0.031(5) Uiso 0.192(8) 1 d D . P A 2
H2X1 H 0.179923 1.068580 0.492343 0.037 Uiso 0.192(8) 1 calc R U P A 2
H2X2 H 0.270973 1.154176 0.470909 0.037 Uiso 0.192(8) 1 calc R U P A 2
C3 C 0.36908(16) 1.0020(4) 0.54296(8) 0.0286(5) Uani 1 1 d . . . . .
C4 C 0.39541(15) 0.8263(4) 0.57762(8) 0.0243(5) Uani 1 1 d . . . . .
H4 H 0.355062 0.708758 0.572074 0.029 Uiso 1 1 calc R U . . .
C5 C 0.39040(16) 0.8982(4) 0.63326(8) 0.0265(5) Uani 1 1 d . . . . .
H5A H 0.431351 1.012754 0.638496 0.032 Uiso 1 1 calc R U . . .
H5B H 0.331035 0.949206 0.639793 0.032 Uiso 1 1 calc R U . . .
C6 C 0.41167(15) 0.7328(4) 0.67060(8) 0.0237(5) Uani 1 1 d . . . . .
C7 C 0.48357(15) 0.7072(4) 0.69957(8) 0.0238(5) Uani 1 1 d . . . . .
H7 H 0.530948 0.799937 0.700099 0.029 Uiso 1 1 calc R U . . .
C8 C 0.34940(16) 0.2422(4) 0.73179(9) 0.0263(5) Uani 1 1 d . . . . .
H8 H 0.372896 0.146867 0.755358 0.032 Uiso 1 1 calc R U . . .
C9 C 0.26829(16) 0.2161(4) 0.71000(9) 0.0318(6) Uani 1 1 d . . . . .
H9 H 0.235468 0.099185 0.718938 0.038 Uiso 1 1 calc R U . . .
C10 C 0.23147(16) 0.3571(5) 0.67457(9) 0.0350(6) Uani 1 1 d . . . . .
H10 H 0.175214 0.331078 0.660794 0.042 Uiso 1 1 calc R U . . .
C11 C 0.27494(15) 0.5287(4) 0.65988(8) 0.0304(6) Uani 1 1 d . . . . .
H11 H 0.248940 0.620992 0.636452 0.037 Uiso 1 1 calc R U . . .
C12 C 0.58466(17) 0.1686(4) 0.75574(10) 0.0328(6) Uani 1 1 d . . . . .
H12A H 0.534055 0.089924 0.766599 0.049 Uiso 1 1 calc R U . . .
H12B H 0.636498 0.121659 0.774278 0.049 Uiso 1 1 calc R U . . .
H12C H 0.593008 0.149503 0.719257 0.049 Uiso 1 1 calc R U . . .
C13 C 0.66620(15) 0.5929(4) 0.75405(9) 0.0299(5) Uani 1 1 d . . . . .
H13A H 0.677711 0.582475 0.717663 0.045 Uiso 1 1 calc R U . . .
H13B H 0.715744 0.537870 0.773337 0.045 Uiso 1 1 calc R U . . .
H13C H 0.657587 0.736116 0.763160 0.045 Uiso 1 1 calc R U . . .
C14 C 0.53546(16) 0.4845(4) 0.83817(8) 0.0283(5) Uani 1 1 d . . . . .
C15 C 0.52605(18) 0.7129(4) 0.84893(9) 0.0327(6) Uani 1 1 d . . . . .
H15A H 0.507434 0.732638 0.884008 0.049 Uiso 1 1 calc R U . . .
H15B H 0.482623 0.771464 0.825673 0.049 Uiso 1 1 calc R U . . .
H15C H 0.582095 0.780505 0.843989 0.049 Uiso 1 1 calc R U . . .
C16 C 0.60811(19) 0.3974(5) 0.87300(10) 0.0433(7) Uani 1 1 d . . . . .
H16A H 0.663219 0.465264 0.865527 0.065 Uiso 1 1 calc R U . . .
H16B H 0.613908 0.250779 0.866982 0.065 Uiso 1 1 calc R U . . .
H16C H 0.593218 0.421060 0.908558 0.065 Uiso 1 1 calc R U . . .
C17 C 0.44980(17) 0.3758(5) 0.85062(9) 0.0360(6) Uani 1 1 d . . . . .
H17A H 0.455018 0.230496 0.842674 0.054 Uiso 1 1 calc R U . . .
H17B H 0.402373 0.435170 0.830355 0.054 Uiso 1 1 calc R U . . .
H17C H 0.437407 0.392338 0.886762 0.054 Uiso 1 1 calc R U . . .
S1 S 0.39592(4) 0.70720(9) 0.42092(2) 0.02392(15) Uani 1 1 d . . . . .
O3 O 0.40127(11) 0.6373(3) 0.47295(6) 0.0304(4) Uani 1 1 d . . . . .
O4 O 0.38884(12) 0.9250(3) 0.41393(6) 0.0339(4) Uani 1 1 d . . . . .
O5 O 0.45527(11) 0.6067(3) 0.38693(6) 0.0335(4) Uani 1 1 d . . . . .
C18 C 0.28953(18) 0.6154(4) 0.39999(9) 0.0356(6) Uani 1 1 d . . . . .
F1 F 0.26880(10) 0.6810(3) 0.35329(5) 0.0414(4) Uani 1 1 d . . . . .
F2 F 0.28836(13) 0.4107(3) 0.39866(7) 0.0582(5) Uani 1 1 d . . . . .
F3 F 0.22705(11) 0.6776(3) 0.43088(7) 0.0602(6) Uani 1 1 d . . . . .
O1S O 0.4811(6) 0.2185(12) 0.0000(3) 0.120(2) Uiso 0.5 1 d D . P . .
H1OS H 0.480(7) 0.124(13) 0.025(3) 0.144 Uiso 0.5 1 d D U P . .
H2OS H 0.493(7) 0.124(13) -0.024(3) 0.144 Uiso 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N2 1.767(2) . ?
Si1 C13 1.866(2) . ?
Si1 C12 1.870(3) . ?
Si1 C14 1.901(2) . ?
O1 C3 1.331(3) . ?
O1 C2 1.502(5) . ?
O2 C3 1.211(3) . ?
N1 C4 1.492(3) . ?
N1 H1N 0.90(3) . ?
N1 H2N 0.90(3) . ?
N1 H3N 0.90(3) . ?
N2 C7 1.405(3) . ?
N2 B1 1.447(3) . ?
N3 C11 1.364(3) . ?
N3 C6 1.412(3) . ?
N3 B1 1.467(3) . ?
B1 C8 1.520(4) . ?
C1 C2 1.509(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.524(3) . ?
C4 C5 1.544(3) . ?
C4 H4 1.0000 . ?
C5 C6 1.499(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.347(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.378(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.427(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
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 C15 1.534(4) . ?
C14 C17 1.538(4) . ?
C14 C16 1.547(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
S1 O4 1.4458(19) . ?
S1 O5 1.4462(17) . ?
S1 O3 1.4478(17) . ?
S1 C18 1.823(3) . ?
C18 F3 1.332(3) . ?
C18 F1 1.339(3) . ?
C18 F2 1.345(3) . ?
O1S H1OS 0.90(2) . ?
O1S H2OS 0.91(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Si1 C13 108.36(11) . . ?
N2 Si1 C12 107.46(11) . . ?
C13 Si1 C12 109.76(12) . . ?
N2 Si1 C14 109.85(10) . . ?
C13 Si1 C14 110.50(11) . . ?
C12 Si1 C14 110.83(12) . . ?
C3 O1 C2 113.4(3) . . ?
C4 N1 H1N 110.7(18) . . ?
C4 N1 H2N 115(2) . . ?
H1N N1 H2N 103(3) . . ?
C4 N1 H3N 113.8(18) . . ?
H1N N1 H3N 107(2) . . ?
H2N N1 H3N 106(3) . . ?
C7 N2 B1 105.63(19) . . ?
C7 N2 Si1 124.52(16) . . ?
B1 N2 Si1 129.75(16) . . ?
C11 N3 C6 129.2(2) . . ?
C11 N3 B1 123.2(2) . . ?
C6 N3 B1 107.64(19) . . ?
N2 B1 N3 106.0(2) . . ?
N2 B1 C8 137.6(2) . . ?
N3 B1 C8 116.4(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 106.2(3) . . ?
O1 C2 H2A 110.5 . . ?
C1 C2 H2A 110.5 . . ?
O1 C2 H2B 110.5 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
O2 C3 O1 125.8(2) . . ?
O2 C3 C4 123.9(2) . . ?
O1 C3 C4 110.2(2) . . ?
N1 C4 C3 108.58(18) . . ?
N1 C4 C5 110.40(19) . . ?
C3 C4 C5 108.80(19) . . ?
N1 C4 H4 109.7 . . ?
C3 C4 H4 109.7 . . ?
C5 C4 H4 109.7 . . ?
C6 C5 C4 112.9(2) . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 N3 107.8(2) . . ?
C7 C6 C5 129.3(2) . . ?
N3 C6 C5 122.8(2) . . ?
C6 C7 N2 112.9(2) . . ?
C6 C7 H7 123.6 . . ?
N2 C7 H7 123.6 . . ?
C9 C8 B1 116.5(2) . . ?
C9 C8 H8 121.7 . . ?
B1 C8 H8 121.7 . . ?
C8 C9 C10 122.8(2) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C11 C10 C9 121.9(2) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N3 C11 C10 119.2(2) . . ?
N3 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
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 . . ?
C15 C14 C17 109.3(2) . . ?
C15 C14 C16 108.7(2) . . ?
C17 C14 C16 108.5(2) . . ?
C15 C14 Si1 109.65(16) . . ?
C17 C14 Si1 111.42(17) . . ?
C16 C14 Si1 109.20(18) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 S1 O5 114.79(11) . . ?
O4 S1 O3 115.96(11) . . ?
O5 S1 O3 114.40(10) . . ?
O4 S1 C18 102.85(12) . . ?
O5 S1 C18 103.49(12) . . ?
O3 S1 C18 102.84(11) . . ?
F3 C18 F1 107.3(2) . . ?
F3 C18 F2 108.2(2) . . ?
F1 C18 F2 107.1(2) . . ?
F3 C18 S1 111.46(19) . . ?
F1 C18 S1 112.01(18) . . ?
F2 C18 S1 110.5(2) . . ?
H1OS O1S H2OS 93(2) . . ?

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
C13 Si1 N2 C7 -13.7(2) . . . . ?
C12 Si1 N2 C7 -132.23(18) . . . . ?
C14 Si1 N2 C7 107.12(18) . . . . ?
C13 Si1 N2 B1 162.08(19) . . . . ?
C12 Si1 N2 B1 43.5(2) . . . . ?
C14 Si1 N2 B1 -77.1(2) . . . . ?
C7 N2 B1 N3 -1.1(2) . . . . ?
Si1 N2 B1 N3 -177.45(14) . . . . ?
C7 N2 B1 C8 -178.5(3) . . . . ?
Si1 N2 B1 C8 5.2(4) . . . . ?
C11 N3 B1 N2 -177.09(19) . . . . ?
C6 N3 B1 N2 0.8(2) . . . . ?
C11 N3 B1 C8 0.9(3) . . . . ?
C6 N3 B1 C8 178.87(18) . . . . ?
C3 O1 C2 C1 -163.9(3) . . . . ?
C2 O1 C3 O2 -1.3(4) . . . . ?
C2 O1 C3 C4 174.9(3) . . . . ?
O2 C3 C4 N1 -26.8(3) . . . . ?
O1 C3 C4 N1 157.0(2) . . . . ?
O2 C3 C4 C5 93.4(3) . . . . ?
O1 C3 C4 C5 -82.8(2) . . . . ?
N1 C4 C5 C6 -63.3(3) . . . . ?
C3 C4 C5 C6 177.6(2) . . . . ?
C11 N3 C6 C7 177.5(2) . . . . ?
B1 N3 C6 C7 -0.3(2) . . . . ?
C11 N3 C6 C5 -4.8(3) . . . . ?
B1 N3 C6 C5 177.48(19) . . . . ?
C4 C5 C6 C7 106.6(3) . . . . ?
C4 C5 C6 N3 -70.6(3) . . . . ?
N3 C6 C7 N2 -0.5(2) . . . . ?
C5 C6 C7 N2 -178.0(2) . . . . ?
B1 N2 C7 C6 1.0(2) . . . . ?
Si1 N2 C7 C6 177.61(15) . . . . ?
N2 B1 C8 C9 176.8(3) . . . . ?
N3 B1 C8 C9 -0.4(3) . . . . ?
B1 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C6 N3 C11 C10 -178.5(2) . . . . ?
B1 N3 C11 C10 -1.0(3) . . . . ?
C9 C10 C11 N3 0.5(4) . . . . ?
O4 S1 C18 F3 -66.6(2) . . . . ?
O5 S1 C18 F3 173.61(19) . . . . ?
O3 S1 C18 F3 54.2(2) . . . . ?
O4 S1 C18 F1 53.7(2) . . . . ?
O5 S1 C18 F1 -66.1(2) . . . . ?
O3 S1 C18 F1 174.52(19) . . . . ?
O4 S1 C18 F2 173.04(18) . . . . ?
O5 S1 C18 F2 53.2(2) . . . . ?
O3 S1 C18 F2 -66.1(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
N1 H1N O2 0.90(3) 2.30(3) 2.889(3) 123(2) 3_676
N1 H1N O3 0.90(3) 2.14(3) 2.870(3) 137(2) .
N1 H2N O5 0.90(3) 1.99(3) 2.882(3) 172(3) 3_666
N1 H3N O4 0.90(3) 1.96(3) 2.855(3) 175(2) 3_676
O1S H2OS O1S 0.91(2) 2.37(10) 2.927(16) 119(8) 3_655

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.068

