# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2307603'
loop_
_audit_author_name
_audit_author_address
'Jan Cejka'
;UCT Prague
Czech Republic
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2023-12-22 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;


#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   19.9358(4)
_cell_length_b                   15.8356(3)
_cell_length_c                   15.2943(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4828.34(16)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n '
_symmetry_space_group_name_Hall  '-P 2n 2ab '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z
-x,y,-z+1/2
x,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.2541 0.3302 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C56 H62 F4 N2 Si2 
# Dc =      1.23 Fooo =   1904.00 Mu =     11.06 M =    895.29
# Found Formula = C56 H62.00 F4 N2 Si2 
# Dc =      1.23 FOOO =   1903.99 Mu =     11.06 M =    895.28

_chemical_formula_sum            'C28 H31 F2 N Si'
_chemical_formula_moiety         'C18 H15 F2 Si, C10 H16 N'
_chemical_compound_source        .
_chemical_formula_weight         447.63


_cell_measurement_reflns_used    9767
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      70.06
_cell_measurement_temperature    180

_exptl_crystal_description       colourless
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.042
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_max          0.230

_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1903.989
_exptl_absorpt_coefficient_mu    1.106

# Sheldrick geometric approximatio 0.90 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      180
_diffrn_reflns_number            61977
_diffrn_reflns_av_unetI/netI     0.084
_reflns_number_total             4591
_diffrn_reflns_av_R_equivalents  0.053
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4591 
# Theoretical number of reflections is about 9176 


_diffrn_reflns_theta_min         3.564
_diffrn_reflns_theta_max         70.101
_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        70.101
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              0
_reflns_limit_h_max              24
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              18

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.53
_refine_diff_density_max         0.25


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     0
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4589
_refine_ls_R_factor_ref          0.0484
_refine_ls_wR_factor_ref         0.1095
_refine_ls_goodness_of_fit_ref   0.9978
_refine_ls_shift/su_max          0.0005263
_refine_ls_shift/su_mean         0.0000599


# Computed with I/sigma = -10 
_reflns_number_all               4591
_refine_ls_R_factor_all          0.0484
_refine_ls_wR_factor_all         0.1095

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3796
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_gt          0.0943


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 3.20P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Si1 Si 0.25731(2) 0.61483(3) 0.56580(3) 0.0238 1.0000 Uani . . . . . .
F2 F 0.24514(5) 0.55540(6) 0.47134(6) 0.0305 1.0000 Uani . . . . . .
F3 F 0.26804(5) 0.67835(6) 0.65685(6) 0.0313 1.0000 Uani . . . . . .
C4 C 0.31891(8) 0.53352(10) 0.61028(12) 0.0303 1.0000 Uani . . . . . .
C5 C 0.35246(10) 0.47590(12) 0.55602(14) 0.0420 1.0000 Uani . . . . . .
C6 C 0.39772(12) 0.41727(14) 0.58911(19) 0.0574 1.0000 Uani . . . . . .
C7 C 0.41039(12) 0.41387(14) 0.67749(19) 0.0596 1.0000 Uani . . . . . .
C8 C 0.37828(11) 0.46893(14) 0.73286(16) 0.0513 1.0000 Uani . . . . . .
C9 C 0.33322(9) 0.52801(12) 0.69966(13) 0.0377 1.0000 Uani . . . . . .
C10 C 0.16439(8) 0.60167(10) 0.59376(10) 0.0264 1.0000 Uani . . . . . .
C11 C 0.12768(8) 0.53094(10) 0.56637(11) 0.0294 1.0000 Uani . . . . . .
C12 C 0.05969(9) 0.52155(12) 0.58614(12) 0.0352 1.0000 Uani . . . . . .
C13 C 0.02610(9) 0.58375(13) 0.63197(12) 0.0385 1.0000 Uani . . . . . .
C14 C 0.06095(10) 0.65458(13) 0.65920(12) 0.0396 1.0000 Uani . . . . . .
C15 C 0.12902(9) 0.66272(12) 0.64129(11) 0.0344 1.0000 Uani . . . . . .
C16 C 0.28759(8) 0.70477(10) 0.49291(10) 0.0255 1.0000 Uani . . . . . .
C17 C 0.33046(9) 0.68931(11) 0.42237(11) 0.0298 1.0000 Uani . . . . . .
C18 C 0.34995(10) 0.75243(12) 0.36478(12) 0.0388 1.0000 Uani . . . . . .
C19 C 0.32522(11) 0.83347(12) 0.37501(13) 0.0411 1.0000 Uani . . . . . .
C20 C 0.28276(11) 0.85127(11) 0.44376(13) 0.0396 1.0000 Uani . . . . . .
C21 C 0.26508(9) 0.78800(10) 0.50298(12) 0.0319 1.0000 Uani . . . . . .
H51 H 0.3443 0.4765 0.4946 0.0505 1.0000 Uiso R . . . . .
H61 H 0.4206 0.3793 0.5510 0.0693 1.0000 Uiso R . . . . .
H71 H 0.4411 0.3738 0.7004 0.0734 1.0000 Uiso R . . . . .
H81 H 0.3854 0.4675 0.7942 0.0619 1.0000 Uiso R . . . . .
H91 H 0.3118 0.5638 0.7385 0.0442 1.0000 Uiso R . . . . .
H111 H 0.1497 0.4882 0.5334 0.0349 1.0000 Uiso R . . . . .
H121 H 0.0363 0.4729 0.5667 0.0415 1.0000 Uiso R . . . . .
H131 H -0.0197 0.5781 0.6438 0.0467 1.0000 Uiso R . . . . .
H141 H 0.0383 0.6986 0.6903 0.0488 1.0000 Uiso R . . . . .
H151 H 0.1524 0.7110 0.6616 0.0424 1.0000 Uiso R . . . . .
H171 H 0.3468 0.6336 0.4135 0.0364 1.0000 Uiso R . . . . .
H181 H 0.3791 0.7402 0.3174 0.0468 1.0000 Uiso R . . . . .
H191 H 0.3370 0.8768 0.3349 0.0500 1.0000 Uiso R . . . . .
H201 H 0.2664 0.9066 0.4505 0.0477 1.0000 Uiso R . . . . .
H211 H 0.2366 0.8018 0.5504 0.0374 1.0000 Uiso R . . . . .
N31 N 0.35173(7) 0.85245(9) 0.77347(9) 0.0274 1.0000 Uani . . . . . .
C32 C 0.34589(8) 0.78671(11) 0.84639(11) 0.0316 1.0000 Uani . . . . . .
C33 C 0.41132(8) 0.74797(10) 0.87458(10) 0.0279 1.0000 Uani . . . . . .
C34 C 0.43209(10) 0.67149(11) 0.83929(12) 0.0380 1.0000 Uani . . . . . .
C35 C 0.49086(11) 0.63319(12) 0.86745(14) 0.0436 1.0000 Uani . . . . . .
C36 C 0.52977(10) 0.67170(13) 0.93068(12) 0.0402 1.0000 Uani . . . . . .
C37 C 0.50996(9) 0.74765(12) 0.96619(12) 0.0373 1.0000 Uani . . . . . .
C38 C 0.45075(9) 0.78538(11) 0.93899(11) 0.0312 1.0000 Uani . . . . . .
C39 C 0.38930(11) 0.92825(11) 0.80456(13) 0.0408 1.0000 Uani . . . . . .
C40 C 0.28186(9) 0.87819(14) 0.74898(13) 0.0427 1.0000 Uani . . . . . .
C41 C 0.38538(9) 0.81607(11) 0.69489(11) 0.0318 1.0000 Uani . . . . . .
H321 H 0.3159 0.7428 0.8240 0.0384 1.0000 Uiso R . . . . .
H322 H 0.3243 0.8151 0.8949 0.0384 1.0000 Uiso R . . . . .
H341 H 0.4051 0.6457 0.7960 0.0456 1.0000 Uiso R . . . . .
H351 H 0.5041 0.5806 0.8442 0.0519 1.0000 Uiso R . . . . .
H361 H 0.5696 0.6461 0.9506 0.0481 1.0000 Uiso R . . . . .
H371 H 0.5365 0.7738 1.0103 0.0454 1.0000 Uiso R . . . . .
H381 H 0.4365 0.8363 0.9643 0.0378 1.0000 Uiso R . . . . .
H391 H 0.4360 0.9115 0.8194 0.0605 1.0000 Uiso R . . . . .
H392 H 0.3896 0.9689 0.7570 0.0598 1.0000 Uiso R . . . . .
H393 H 0.3663 0.9507 0.8552 0.0605 1.0000 Uiso R . . . . .
H401 H 0.2842 0.9216 0.7041 0.0627 1.0000 Uiso R . . . . .
H402 H 0.2598 0.9014 0.8003 0.0636 1.0000 Uiso R . . . . .
H403 H 0.2573 0.8279 0.7277 0.0633 1.0000 Uiso R . . . . .
H411 H 0.3858 0.8582 0.6488 0.0478 1.0000 Uiso R . . . . .
H412 H 0.3608 0.7667 0.6768 0.0470 1.0000 Uiso R . . . . .
H413 H 0.4313 0.8001 0.7116 0.0469 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3455(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 . F2 . 1.7412(10) yes
Si1 . F3 . 1.7311(10) yes
Si1 . C4 . 1.9049(18) yes
Si1 . C10 . 1.9126(17) yes
Si1 . C16 . 1.9068(17) yes
C4 . C5 . 1.403(3) yes
C4 . C9 . 1.399(3) yes
C5 . C6 . 1.390(3) yes
C5 . H51 . 0.953 no
C6 . C7 . 1.376(4) yes
C6 . H61 . 0.954 no
C7 . C8 . 1.374(4) yes
C7 . H71 . 0.949 no
C8 . C9 . 1.393(3) yes
C8 . H81 . 0.949 no
C9 . H91 . 0.926 no
C10 . C11 . 1.402(2) yes
C10 . C15 . 1.400(2) yes
C11 . C12 . 1.397(2) yes
C11 . H111 . 0.951 no
C12 . C13 . 1.382(3) yes
C12 . H121 . 0.947 no
C13 . C14 . 1.384(3) yes
C13 . H131 . 0.936 no
C14 . C15 . 1.390(3) yes
C14 . H141 . 0.957 no
C15 . H151 . 0.949 no
C16 . C17 . 1.398(2) yes
C16 . C21 . 1.401(2) yes
C17 . C18 . 1.388(2) yes
C17 . H171 . 0.951 no
C18 . C19 . 1.384(3) yes
C18 . H181 . 0.949 no
C19 . C20 . 1.379(3) yes
C19 . H191 . 0.950 no
C20 . C21 . 1.396(3) yes
C20 . H201 . 0.941 no
C21 . H211 . 0.947 no
N31 . C32 . 1.530(2) yes
N31 . C39 . 1.493(2) yes
N31 . C40 . 1.499(2) yes
N31 . C41 . 1.492(2) yes
C32 . C33 . 1.504(2) yes
C32 . H321 . 0.979 no
C32 . H322 . 0.968 no
C33 . C34 . 1.389(2) yes
C33 . C38 . 1.393(2) yes
C34 . C35 . 1.388(3) yes
C34 . H341 . 0.946 no
C35 . C36 . 1.382(3) yes
C35 . H351 . 0.944 no
C36 . C37 . 1.377(3) yes
C36 . H361 . 0.942 no
C37 . C38 . 1.387(3) yes
C37 . H371 . 0.952 no
C38 . H381 . 0.939 no
C39 . H391 . 0.994 no
C39 . H392 . 0.972 no
C39 . H393 . 0.968 no
C40 . H401 . 0.973 no
C40 . H402 . 0.971 no
C40 . H403 . 0.990 no
C41 . H411 . 0.970 no
C41 . H412 . 0.964 no
C41 . H413 . 0.983 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F2 . Si1 . F3 . 177.11(5) yes
F2 . Si1 . C4 . 91.20(6) yes
F3 . Si1 . C4 . 91.48(6) yes
F2 . Si1 . C10 . 89.52(6) yes
F3 . Si1 . C10 . 90.18(6) yes
C4 . Si1 . C10 . 118.10(7) yes
F2 . Si1 . C16 . 87.86(6) yes
F3 . Si1 . C16 . 89.83(6) yes
C4 . Si1 . C16 . 120.64(7) yes
C10 . Si1 . C16 . 121.25(7) yes
Si1 . C4 . C5 . 122.38(14) yes
Si1 . C4 . C9 . 121.50(14) yes
C5 . C4 . C9 . 116.12(17) yes
C4 . C5 . C6 . 121.9(2) yes
C4 . C5 . H51 . 119.7 no
C6 . C5 . H51 . 118.4 no
C5 . C6 . C7 . 120.2(2) yes
C5 . C6 . H61 . 120.6 no
C7 . C6 . H61 . 119.2 no
C6 . C7 . C8 . 119.7(2) yes
C6 . C7 . H71 . 120.5 no
C8 . C7 . H71 . 119.8 no
C7 . C8 . C9 . 120.1(2) yes
C7 . C8 . H81 . 121.7 no
C9 . C8 . H81 . 118.2 no
C4 . C9 . C8 . 122.0(2) yes
C4 . C9 . H91 . 119.7 no
C8 . C9 . H91 . 118.4 no
Si1 . C10 . C11 . 121.72(13) yes
Si1 . C10 . C15 . 121.92(12) yes
C11 . C10 . C15 . 116.35(15) yes
C10 . C11 . C12 . 121.81(17) yes
C10 . C11 . H111 . 119.1 no
C12 . C11 . H111 . 119.1 no
C11 . C12 . C13 . 120.27(17) yes
C11 . C12 . H121 . 119.7 no
C13 . C12 . H121 . 120.0 no
C12 . C13 . C14 . 119.16(17) yes
C12 . C13 . H131 . 120.2 no
C14 . C13 . H131 . 120.7 no
C13 . C14 . C15 . 120.39(18) yes
C13 . C14 . H141 . 120.2 no
C15 . C14 . H141 . 119.4 no
C10 . C15 . C14 . 122.00(17) yes
C10 . C15 . H151 . 118.6 no
C14 . C15 . H151 . 119.4 no
Si1 . C16 . C17 . 120.93(12) yes
Si1 . C16 . C21 . 122.49(13) yes
C17 . C16 . C21 . 116.45(15) yes
C16 . C17 . C18 . 122.33(16) yes
C16 . C17 . H171 . 118.8 no
C18 . C17 . H171 . 118.9 no
C17 . C18 . C19 . 119.77(18) yes
C17 . C18 . H181 . 120.6 no
C19 . C18 . H181 . 119.6 no
C18 . C19 . C20 . 119.64(17) yes
C18 . C19 . H191 . 120.6 no
C20 . C19 . H191 . 119.8 no
C19 . C20 . C21 . 120.20(17) yes
C19 . C20 . H201 . 119.1 no
C21 . C20 . H201 . 120.7 no
C16 . C21 . C20 . 121.54(17) yes
C16 . C21 . H211 . 119.6 no
C20 . C21 . H211 . 118.9 no
C32 . N31 . C39 . 110.67(13) yes
C32 . N31 . C40 . 107.25(13) yes
C39 . N31 . C40 . 109.10(14) yes
C32 . N31 . C41 . 111.02(13) yes
C39 . N31 . C41 . 109.96(13) yes
C40 . N31 . C41 . 108.76(14) yes
N31 . C32 . C33 . 114.86(13) yes
N31 . C32 . H321 . 105.9 no
C33 . C32 . H321 . 109.9 no
N31 . C32 . H322 . 106.1 no
C33 . C32 . H322 . 110.8 no
H321 . C32 . H322 . 109.0 no
C32 . C33 . C34 . 120.18(16) yes
C32 . C33 . C38 . 121.24(15) yes
C34 . C33 . C38 . 118.52(16) yes
C33 . C34 . C35 . 120.81(18) yes
C33 . C34 . H341 . 118.6 no
C35 . C34 . H341 . 120.6 no
C34 . C35 . C36 . 119.88(18) yes
C34 . C35 . H351 . 120.4 no
C36 . C35 . H351 . 119.8 no
C35 . C36 . C37 . 120.03(18) yes
C35 . C36 . H361 . 120.6 no
C37 . C36 . H361 . 119.3 no
C36 . C37 . C38 . 120.12(18) yes
C36 . C37 . H371 . 120.0 no
C38 . C37 . H371 . 119.9 no
C33 . C38 . C37 . 120.63(16) yes
C33 . C38 . H381 . 119.1 no
C37 . C38 . H381 . 120.3 no
N31 . C39 . H391 . 109.2 no
N31 . C39 . H392 . 107.3 no
H391 . C39 . H392 . 110.0 no
N31 . C39 . H393 . 108.2 no
H391 . C39 . H393 . 111.0 no
H392 . C39 . H393 . 111.0 no
N31 . C40 . H401 . 108.9 no
N31 . C40 . H402 . 108.7 no
H401 . C40 . H402 . 109.0 no
N31 . C40 . H403 . 108.9 no
H401 . C40 . H403 . 111.1 no
H402 . C40 . H403 . 110.2 no
N31 . C41 . H411 . 108.9 no
N31 . C41 . H412 . 108.4 no
H411 . C41 . H412 . 110.7 no
N31 . C41 . H413 . 107.9 no
H411 . C41 . H413 . 111.0 no
H412 . C41 . H413 . 109.8 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_site_symmetry_1
_geom_torsion_atom_site_label_2
_geom_torsion_site_symmetry_2
_geom_torsion_atom_site_label_3
_geom_torsion_site_symmetry_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F2 . Si1 . C4 . C5 . 21.2(3) yes
F2 . Si1 . C4 . C9 . -158.7(3) yes
F3 . Si1 . C4 . C5 . -157.7(3) yes
F3 . Si1 . C4 . C9 . 22.3(3) yes
C10 . Si1 . C4 . C5 . 111.3(4) yes
C10 . Si1 . C4 . C9 . -68.6(4) yes
C16 . Si1 . C4 . C5 . -67.0(4) yes
C16 . Si1 . C4 . C9 . 113.0(3) yes
F2 . Si1 . C10 . C11 . 28.4(3) yes
F2 . Si1 . C10 . C15 . -150.4(3) yes
F3 . Si1 . C10 . C11 . -154.5(3) yes
F3 . Si1 . C10 . C15 . 26.7(3) yes
C4 . Si1 . C10 . C11 . -62.7(4) yes
C4 . Si1 . C10 . C15 . 118.5(4) yes
C16 . Si1 . C10 . C11 . 115.6(3) yes
C16 . Si1 . C10 . C15 . -63.2(4) yes
F2 . Si1 . C16 . C17 . -42.6(3) yes
F2 . Si1 . C16 . C21 . 133.0(3) yes
F3 . Si1 . C16 . C17 . 139.1(3) yes
F3 . Si1 . C16 . C21 . -45.2(3) yes
C4 . Si1 . C16 . C17 . 47.5(4) yes
C4 . Si1 . C16 . C21 . -136.9(3) yes
C10 . Si1 . C16 . C17 . -130.8(3) yes
C10 . Si1 . C16 . C21 . 44.9(4) yes
Si1 . C4 . C5 . C6 . 179.5(3) yes
Si1 . C4 . C5 . H51 . -0.6 no
C9 . C4 . C5 . C6 . -0.6(5) yes
C9 . C4 . C5 . H51 . 179.4 no
Si1 . C4 . C9 . C8 . -179.9(2) yes
Si1 . C4 . C9 . H91 . 1.3 no
C5 . C4 . C9 . C8 . 0.2(4) yes
C5 . C4 . C9 . H91 . -178.7 no
C4 . C5 . C6 . C7 . 0.6(6) yes
C4 . C5 . C6 . H61 . -178.9 no
H51 . C5 . C6 . C7 . -179.3 no
H51 . C5 . C6 . H61 . 1.2 no
C5 . C6 . C7 . C8 . -0.2(6) yes
C5 . C6 . C7 . H71 . 179.7 no
H61 . C6 . C7 . C8 . 179.3 no
H61 . C6 . C7 . H71 . -0.8 no
C6 . C7 . C8 . C9 . -0.1(5) yes
C6 . C7 . C8 . H81 . 178.9 no
H71 . C7 . C8 . C9 . 179.9 no
H71 . C7 . C8 . H81 . -1.1 no
C7 . C8 . C9 . C4 . 0.2(5) yes
C7 . C8 . C9 . H91 . 179.1 no
H81 . C8 . C9 . C4 . -178.9 no
H81 . C8 . C9 . H91 . 0.0 no
Si1 . C10 . C11 . C12 . -179.5(2) yes
Si1 . C10 . C11 . H111 . 0.5 no
C15 . C10 . C11 . C12 . -0.6(4) yes
C15 . C10 . C11 . H111 . 179.4 no
Si1 . C10 . C15 . C14 . 177.8(2) yes
Si1 . C10 . C15 . H151 . -2.0 no
C11 . C10 . C15 . C14 . -1.1(4) yes
C11 . C10 . C15 . H151 . 179.1 no
C10 . C11 . C12 . C13 . 1.7(4) yes
C10 . C11 . C12 . H121 . -179.9 no
H111 . C11 . C12 . C13 . -178.3 no
H111 . C11 . C12 . H121 . 0.1 no
C11 . C12 . C13 . C14 . -1.1(4) yes
C11 . C12 . C13 . H131 . 178.3 no
H121 . C12 . C13 . C14 . -179.5 no
H121 . C12 . C13 . H131 . -0.2 no
C12 . C13 . C14 . C15 . -0.5(5) yes
C12 . C13 . C14 . H141 . 179.1 no
H131 . C13 . C14 . C15 . -179.9 no
H131 . C13 . C14 . H141 . -0.3 no
C13 . C14 . C15 . C10 . 1.6(5) yes
C13 . C14 . C15 . H151 . -178.5 no
H141 . C14 . C15 . C10 . -178.0 no
H141 . C14 . C15 . H151 . 1.8 no
Si1 . C16 . C17 . C18 . 175.8(2) yes
Si1 . C16 . C17 . H171 . -4.2 no
C21 . C16 . C17 . C18 . -0.1(4) yes
C21 . C16 . C17 . H171 . 179.9 no
Si1 . C16 . C21 . C20 . -173.7(2) yes
Si1 . C16 . C21 . H211 . 5.3 no
C17 . C16 . C21 . C20 . 2.2(4) yes
C17 . C16 . C21 . H211 . -178.9 no
C16 . C17 . C18 . C19 . -1.8(5) yes
C16 . C17 . C18 . H181 . -180.0 no
H171 . C17 . C18 . C19 . 178.2 no
H171 . C17 . C18 . H181 . 0.0 no
C17 . C18 . C19 . C20 . 1.7(5) yes
C17 . C18 . C19 . H191 . -177.9 no
H181 . C18 . C19 . C20 . 179.9 no
H181 . C18 . C19 . H191 . 0.3 no
C18 . C19 . C20 . C21 . 0.3(5) yes
C18 . C19 . C20 . H201 . 179.5 no
H191 . C19 . C20 . C21 . 179.9 no
H191 . C19 . C20 . H201 . -0.9 no
C19 . C20 . C21 . C16 . -2.3(5) yes
C19 . C20 . C21 . H211 . 178.7 no
H201 . C20 . C21 . C16 . 178.5 no
H201 . C20 . C21 . H211 . -0.5 no
C39 . N31 . C32 . C33 . -65.9(4) yes
C39 . N31 . C32 . H321 . 172.6 no
C39 . N31 . C32 . H322 . 56.8 no
C40 . N31 . C32 . C33 . 175.2(3) yes
C40 . N31 . C32 . H321 . 53.7 no
C40 . N31 . C32 . H322 . -62.1 no
C41 . N31 . C32 . C33 . 56.5(4) yes
C41 . N31 . C32 . H321 . -65.0 no
C41 . N31 . C32 . H322 . 179.2 no
C32 . N31 . C39 . H391 . 63.6 no
C32 . N31 . C39 . H392 . -177.2 no
C32 . N31 . C39 . H393 . -57.3 no
C40 . N31 . C39 . H391 . -178.6 no
C40 . N31 . C39 . H392 . -59.4 no
C40 . N31 . C39 . H393 . 60.4 no
C41 . N31 . C39 . H391 . -59.4 no
C41 . N31 . C39 . H392 . 59.8 no
C41 . N31 . C39 . H393 . 179.6 no
C32 . N31 . C40 . H401 . 177.9 no
C32 . N31 . C40 . H402 . 59.3 no
C32 . N31 . C40 . H403 . -60.8 no
C39 . N31 . C40 . H401 . 58.0 no
C39 . N31 . C40 . H402 . -60.6 no
C39 . N31 . C40 . H403 . 179.3 no
C41 . N31 . C40 . H401 . -61.9 no
C41 . N31 . C40 . H402 . 179.5 no
C41 . N31 . C40 . H403 . 59.3 no
C32 . N31 . C41 . H411 . 176.5 no
C32 . N31 . C41 . H412 . 56.0 no
C32 . N31 . C41 . H413 . -62.9 no
C39 . N31 . C41 . H411 . -60.7 no
C39 . N31 . C41 . H412 . 178.8 no
C39 . N31 . C41 . H413 . 59.9 no
C40 . N31 . C41 . H411 . 58.7 no
C40 . N31 . C41 . H412 . -61.8 no
C40 . N31 . C41 . H413 . 179.3 no
N31 . C32 . C33 . C34 . -95.6(4) yes
N31 . C32 . C33 . C38 . 87.4(4) yes
H321 . C32 . C33 . C34 . 23.8 no
H321 . C32 . C33 . C38 . -153.2 no
H322 . C32 . C33 . C34 . 144.3 no
H322 . C32 . C33 . C38 . -32.7 no
C32 . C33 . C34 . C35 . -177.2(3) yes
C32 . C33 . C34 . H341 . 2.2 no
C38 . C33 . C34 . C35 . -0.1(5) yes
C38 . C33 . C34 . H341 . 179.3 no
C32 . C33 . C38 . C37 . 178.1(3) yes
C32 . C33 . C38 . H381 . -1.2 no
C34 . C33 . C38 . C37 . 1.0(4) yes
C34 . C33 . C38 . H381 . -178.3 no
C33 . C34 . C35 . C36 . -0.7(5) yes
C33 . C34 . C35 . H351 . 178.5 no
H341 . C34 . C35 . C36 . 180.0 no
H341 . C34 . C35 . H351 . -0.9 no
C34 . C35 . C36 . C37 . 0.5(5) yes
C34 . C35 . C36 . H361 . 179.5 no
H351 . C35 . C36 . C37 . -178.7 no
H351 . C35 . C36 . H361 . 0.4 no
C35 . C36 . C37 . C38 . 0.4(5) yes
C35 . C36 . C37 . H371 . 179.1 no
H361 . C36 . C37 . C38 . -178.6 no
H361 . C36 . C37 . H371 . 0.1 no
C36 . C37 . C38 . C33 . -1.2(4) yes
C36 . C37 . C38 . H381 . 178.1 no
H371 . C37 . C38 . C33 . -179.9 no
H371 . C37 . C38 . H381 . -0.6 no



_refine_special_details          
;
?
  Reflections are selected by the following conditions :-
  Minimum value of SQRTW        is   0.00
  Minimum value of RATIO        is  -3.00
;
_chemical_name_systematic        
'Benzyltrimethylammonium difluorotriphenylsilicate'
_chemical_name_common            
'Benzenemethanaminium, N,N,N-trimethyl-, (TB-5-11)-difluorotriphenylsilicate(1-)'
_chemical_melting_point          N/A
