# Electronic Supplementary Material (ESI) for RSC Advances.
# 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 2312704'
loop_
_audit_author_name
_audit_author_address
'Jan Cejka'
;UCT Prague
Czech Republic
;
_audit_update_record             
;
2023-12-07 deposited with the CCDC.	2024-07-04 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                   9.6320(2)
_cell_length_b                   18.7983(4)
_cell_length_c                   19.1207(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.4507(8)
_cell_angle_gamma                90
_cell_volume                     3380.67(12)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,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'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 '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            4

# Given Formula = C34 H40 F2 N1 O1 Si1 
# Dc =      1.07 Fooo =   1164.00 Mu =      8.90 M =    544.78
# Found Formula = C35 H53.00 F2 N1 O1 Si1 
# Dc =      1.12 FOOO =   1239.99 Mu =      9.02 M =    569.89

_chemical_formula_sum            'C35 H53.00 F2 N1 O1 Si1'
_chemical_formula_moiety         'C35 H53.00 F2 N1 O1 Si1'
_chemical_compound_source        .
_chemical_formula_weight         569.89


_cell_measurement_reflns_used    9121
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      74.53
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.140
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_max          0.392

_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1239.987
_exptl_absorpt_coefficient_mu    0.902

# Sheldrick geometric approximatio 0.82 0.88 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.88
_diffrn_measurement_device_type  'Bruker Kappa Apex4'
_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       'Apex4 (Bruker AXS, 2019)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'


_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      180
_diffrn_reflns_number            67833
_diffrn_reflns_av_unetI/netI     0.068
_reflns_number_total             6188
_diffrn_reflns_av_R_equivalents  0.041
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6188 
# Theoretical number of reflections is about 12382 


_diffrn_reflns_theta_min         3.336
_diffrn_reflns_theta_max         68.241
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        68.241
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   3.28
_oxford_diffrn_Wilson_scale      53.12

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

_refine_diff_density_min         -0.30
_refine_diff_density_max         0.30


# 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     361
_refine_ls_number_reflns         6188
_refine_ls_R_factor_ref          0.0425
_refine_ls_wR_factor_ref         0.1119
_refine_ls_goodness_of_fit_ref   0.9995
_refine_ls_shift/su_max          0.0007401
_refine_ls_shift/su_mean         0.0000609


# Computed with I/sigma = -10 
_reflns_number_all               6188
_refine_ls_R_factor_all          0.0425
_refine_ls_wR_factor_all         0.1119

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5558
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_gt          0.1090


_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) + ( 0.06P)² + 1.02P] 
 ,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 0.15575(4) 0.70064(2) 0.624071(18) 0.0368 1.0000 Uani . . . . . .
F2 F 0.24070(8) 0.69014(4) 0.55346(4) 0.0407 1.0000 Uani . . . . . .
F3 F 0.07773(9) 0.71120(5) 0.69666(4) 0.0488 1.0000 Uani . . . . . .
C4 C -0.01096(14) 0.65533(7) 0.57225(6) 0.0347 1.0000 Uani . . . . . .
C5 C -0.14362(14) 0.66570(7) 0.59029(7) 0.0375 1.0000 Uani . . . . . .
C6 C -0.26558(14) 0.63206(7) 0.55466(7) 0.0382 1.0000 Uani . . . . . .
C7 C -0.25957(13) 0.58466(7) 0.49978(7) 0.0358 1.0000 Uani . . . . . .
C8 C -0.13208(14) 0.57303(7) 0.47941(7) 0.0371 1.0000 Uani . . . . . .
C9 C -0.01112(14) 0.60901(7) 0.51526(7) 0.0362 1.0000 Uani . . . . . .
C11 C -0.37995(16) 0.49139(8) 0.42555(9) 0.0499 1.0000 Uani . . . . . .
C12 C 0.16417(15) 0.80140(8) 0.61538(8) 0.0452 1.0000 Uani . . . . . .
C13 C 0.04990(19) 0.84468(10) 0.62218(12) 0.0659 1.0000 Uani . . . . . .
C14 C 0.0494(2) 0.91733(11) 0.61099(13) 0.0792 1.0000 Uani . . . . . .
C15 C 0.1650(3) 0.94999(11) 0.59509(13) 0.0843 1.0000 Uani . . . . . .
C16 C 0.2812(3) 0.90983(12) 0.59076(16) 0.0982 1.0000 Uani . . . . . .
C17 C 0.2789(2) 0.83662(11) 0.59978(13) 0.0723 1.0000 Uani . . . . . .
C18 C 0.30661(14) 0.64750(7) 0.68293(7) 0.0384 1.0000 Uani . . . . . .
C19 C 0.44795(15) 0.65384(8) 0.67646(8) 0.0434 1.0000 Uani . . . . . .
C20 C 0.55818(17) 0.61648(9) 0.72006(9) 0.0531 1.0000 Uani . . . . . .
C21 C 0.52946(19) 0.56957(10) 0.77057(9) 0.0593 1.0000 Uani . . . . . .
C22 C 0.3905(2) 0.56106(9) 0.77789(9) 0.0576 1.0000 Uani . . . . . .
C23 C 0.28163(17) 0.60014(8) 0.73530(8) 0.0456 1.0000 Uani . . . . . .
C25 C 0.22668(14) 0.76421(9) 0.35207(8) 0.0440 1.0000 Uani . . . . . .
C26 C 0.12253(15) 0.76737(10) 0.40097(8) 0.0506 1.0000 Uani . . . . . .
C27 C 0.00208(18) 0.81812(11) 0.36853(10) 0.0627 1.0000 Uani . . . . . .
C28 C -0.1115(2) 0.82087(13) 0.41168(12) 0.0767 1.0000 Uani . . . . . .
C29 C 0.30922(15) 0.64034(8) 0.38800(8) 0.0436 1.0000 Uani . . . . . .
C30 C 0.21761(16) 0.60397(9) 0.32389(9) 0.0511 1.0000 Uani . . . . . .
C31 C 0.17860(18) 0.52951(10) 0.34428(10) 0.0600 1.0000 Uani . . . . . .
C32 C 0.0897(2) 0.48839(11) 0.28300(12) 0.0705 1.0000 Uani . . . . . .
C33 C 0.43689(15) 0.71859(9) 0.31645(8) 0.0440 1.0000 Uani . . . . . .
C34 C 0.56786(16) 0.67181(9) 0.32619(9) 0.0507 1.0000 Uani . . . . . .
C35 C 0.64426(19) 0.68251(11) 0.26567(10) 0.0645 1.0000 Uani . . . . . .
C36 C 0.7770(2) 0.63726(12) 0.27349(12) 0.0739 1.0000 Uani . . . . . .
C37 C 0.44645(15) 0.74064(8) 0.44687(7) 0.0438 1.0000 Uani . . . . . .
C38 C 0.49489(17) 0.81737(9) 0.45044(9) 0.0541 1.0000 Uani . . . . . .
C39 C 0.60592(18) 0.83118(11) 0.51895(10) 0.0619 1.0000 Uani . . . . . .
C40 C 0.6490(2) 0.90891(13) 0.52791(16) 0.0918 1.0000 Uani . . . . . .
O10 O -0.38580(10) 0.55207(5) 0.46963(6) 0.0453 1.0000 Uani . . . . . .
N24 N 0.35478(11) 0.71568(7) 0.37601(6) 0.0405 1.0000 Uani . . . . . .
H51 H -0.1481 0.6966 0.6296 0.0451 1.0000 Uiso R . . . . .
H61 H -0.3589 0.6407 0.5675 0.0431 1.0000 Uiso R . . . . .
H81 H -0.1248 0.5405 0.4417 0.0424 1.0000 Uiso R . . . . .
H91 H 0.0741 0.6010 0.5008 0.0439 1.0000 Uiso R . . . . .
H111 H -0.3503 0.5065 0.3809 0.0703 1.0000 Uiso R . . . . .
H112 H -0.3177 0.4554 0.4508 0.0730 1.0000 Uiso R . . . . .
H113 H -0.4788 0.4734 0.4124 0.0729 1.0000 Uiso R . . . . .
H131 H -0.0327 0.8236 0.6321 0.0765 1.0000 Uiso R . . . . .
H141 H -0.0338 0.9457 0.6120 0.0974 1.0000 Uiso R . . . . .
H151 H 0.1622 1.0002 0.5863 0.0991 1.0000 Uiso R . . . . .
H161 H 0.3617 0.9324 0.5789 0.1141 1.0000 Uiso R . . . . .
H171 H 0.3592 0.8117 0.5927 0.0878 1.0000 Uiso R . . . . .
H191 H 0.4728 0.6836 0.6411 0.0493 1.0000 Uiso R . . . . .
H201 H 0.6552 0.6234 0.7176 0.0642 1.0000 Uiso R . . . . .
H211 H 0.6017 0.5443 0.7993 0.0705 1.0000 Uiso R . . . . .
H221 H 0.3658 0.5308 0.8120 0.0692 1.0000 Uiso R . . . . .
H231 H 0.1861 0.5925 0.7407 0.0547 1.0000 Uiso R . . . . .
H251 H 0.1778 0.7439 0.3042 0.0526 1.0000 Uiso R . . . . .
H252 H 0.2633 0.8105 0.3463 0.0514 1.0000 Uiso R . . . . .
H261 H 0.0823 0.7209 0.4046 0.0604 1.0000 Uiso R . . . . .
H262 H 0.1648 0.7867 0.4468 0.0592 1.0000 Uiso R . . . . .
H271 H -0.0430 0.8031 0.3203 0.0727 1.0000 Uiso R . . . . .
H272 H 0.0447 0.8650 0.3700 0.0764 1.0000 Uiso R . . . . .
H281 H -0.0726 0.8385 0.4604 0.1088 1.0000 Uiso R . . . . .
H282 H -0.1916 0.8523 0.3873 0.1106 1.0000 Uiso R . . . . .
H283 H -0.1490 0.7716 0.4129 0.1088 1.0000 Uiso R . . . . .
H291 H 0.2550 0.6428 0.4248 0.0501 1.0000 Uiso R . . . . .
H292 H 0.3987 0.6137 0.4038 0.0496 1.0000 Uiso R . . . . .
H301 H 0.1283 0.6294 0.3051 0.0618 1.0000 Uiso R . . . . .
H302 H 0.2688 0.6002 0.2833 0.0591 1.0000 Uiso R . . . . .
H311 H 0.2643 0.5027 0.3612 0.0704 1.0000 Uiso R . . . . .
H312 H 0.1221 0.5331 0.3813 0.0722 1.0000 Uiso R . . . . .
H321 H 0.0042 0.5109 0.2662 0.1019 1.0000 Uiso R . . . . .
H322 H 0.1349 0.4858 0.2442 0.1025 1.0000 Uiso R . . . . .
H323 H 0.0736 0.4414 0.2979 0.1033 1.0000 Uiso R . . . . .
H331 H 0.4583 0.7665 0.3119 0.0530 1.0000 Uiso R . . . . .
H332 H 0.3733 0.7039 0.2719 0.0546 1.0000 Uiso R . . . . .
H341 H 0.6361 0.6831 0.3708 0.0600 1.0000 Uiso R . . . . .
H342 H 0.5426 0.6235 0.3276 0.0614 1.0000 Uiso R . . . . .
H351 H 0.6666 0.7336 0.2645 0.0768 1.0000 Uiso R . . . . .
H352 H 0.5835 0.6738 0.2213 0.0754 1.0000 Uiso R . . . . .
H361 H 0.8174 0.6445 0.2324 0.1103 1.0000 Uiso R . . . . .
H362 H 0.8464 0.6507 0.3181 0.1124 1.0000 Uiso R . . . . .
H363 H 0.7561 0.5882 0.2772 0.1116 1.0000 Uiso R . . . . .
H371 H 0.3940 0.7318 0.4835 0.0509 1.0000 Uiso R . . . . .
H372 H 0.5284 0.7108 0.4556 0.0487 1.0000 Uiso R . . . . .
H381 H 0.4150 0.8487 0.4491 0.0649 1.0000 Uiso R . . . . .
H382 H 0.5356 0.8274 0.4095 0.0635 1.0000 Uiso R . . . . .
H391 H 0.6886 0.8028 0.5171 0.0727 1.0000 Uiso R . . . . .
H392 H 0.5686 0.8143 0.5606 0.0727 1.0000 Uiso R . . . . .
H401 H 0.6857 0.9254 0.4864 0.1280 1.0000 Uiso R . . . . .
H402 H 0.5717 0.9384 0.5316 0.1292 1.0000 Uiso R . . . . .
H403 H 0.7282 0.9148 0.5725 0.1304 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.14223(6)
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 . 1.7343(8) yes
Si1 . F3 . 1.7264(8) yes
Si1 . C4 . 1.8972(14) yes
Si1 . C12 . 1.9045(17) yes
Si1 . C18 . 1.9160(14) yes
C4 . C5 . 1.4071(18) yes
C4 . C9 . 1.3947(18) yes
C5 . C6 . 1.3780(19) yes
C5 . H51 . 0.958 no
C6 . C7 . 1.3873(19) yes
C6 . H61 . 0.994 no
C7 . C8 . 1.3833(19) yes
C7 . O10 . 1.3725(16) yes
C8 . C9 . 1.3929(19) yes
C8 . H81 . 0.960 no
C9 . H91 . 0.934 no
C11 . O10 . 1.4267(18) yes
C11 . H111 . 0.998 no
C11 . H112 . 0.961 no
C11 . H113 . 0.991 no
C12 . C13 . 1.397(2) yes
C12 . C17 . 1.375(2) yes
C13 . C14 . 1.382(3) yes
C13 . H131 . 0.944 no
C14 . C15 . 1.362(3) yes
C14 . H141 . 0.966 no
C15 . C16 . 1.367(3) yes
C15 . H151 . 0.957 no
C16 . C17 . 1.388(3) yes
C16 . H161 . 0.953 no
C17 . H171 . 0.939 no
C18 . C19 . 1.398(2) yes
C18 . C23 . 1.399(2) yes
C19 . C20 . 1.391(2) yes
C19 . H191 . 0.947 no
C20 . C21 . 1.379(3) yes
C20 . H201 . 0.955 no
C21 . C22 . 1.385(3) yes
C21 . H211 . 0.921 no
C22 . C23 . 1.391(2) yes
C22 . H221 . 0.934 no
C23 . H231 . 0.959 no
C25 . C26 . 1.513(2) yes
C25 . N24 . 1.5235(16) yes
C25 . H251 . 1.010 no
C25 . H252 . 0.954 no
C26 . C27 . 1.527(2) yes
C26 . H261 . 0.965 no
C26 . H262 . 0.954 no
C27 . C28 . 1.507(2) yes
C27 . H271 . 0.973 no
C27 . H272 . 0.971 no
C28 . H281 . 0.984 no
C28 . H282 . 1.002 no
C28 . H283 . 0.996 no
C29 . C30 . 1.511(2) yes
C29 . N24 . 1.5146(19) yes
C29 . H291 . 0.964 no
C29 . H292 . 0.986 no
C30 . C31 . 1.522(2) yes
C30 . H301 . 0.981 no
C30 . H302 . 1.007 no
C31 . C32 . 1.507(3) yes
C31 . H311 . 0.962 no
C31 . H312 . 0.984 no
C32 . H321 . 0.920 no
C32 . H322 . 0.938 no
C32 . H323 . 0.950 no
C33 . C34 . 1.516(2) yes
C33 . N24 . 1.5211(17) yes
C33 . H331 . 0.932 no
C33 . H332 . 0.976 no
C34 . C35 . 1.513(2) yes
C34 . H341 . 0.981 no
C34 . H342 . 0.942 no
C35 . C36 . 1.516(2) yes
C35 . H351 . 0.985 no
C35 . H352 . 0.936 no
C36 . H361 . 0.959 no
C36 . H362 . 0.996 no
C36 . H363 . 0.950 no
C37 . C38 . 1.513(2) yes
C37 . N24 . 1.5231(19) yes
C37 . H371 . 0.962 no
C37 . H372 . 0.953 no
C38 . C39 . 1.524(2) yes
C38 . H381 . 0.965 no
C38 . H382 . 0.966 no
C39 . C40 . 1.519(3) yes
C39 . H391 . 0.966 no
C39 . H392 . 0.993 no
C40 . H401 . 0.986 no
C40 . H402 . 0.942 no
C40 . H403 . 1.020 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 . 177.72(4) yes
F2 . Si1 . C4 . 91.75(5) yes
F3 . Si1 . C4 . 90.31(5) yes
F2 . Si1 . C12 . 90.53(5) yes
F3 . Si1 . C12 . 89.42(6) yes
C4 . Si1 . C12 . 116.62(6) yes
F2 . Si1 . C18 . 88.43(5) yes
F3 . Si1 . C18 . 89.67(5) yes
C4 . Si1 . C18 . 121.47(6) yes
C12 . Si1 . C18 . 121.91(6) yes
Si1 . C4 . C5 . 121.39(10) yes
Si1 . C4 . C9 . 123.13(10) yes
C5 . C4 . C9 . 115.47(12) yes
C4 . C5 . C6 . 122.52(12) yes
C4 . C5 . H51 . 118.2 no
C6 . C5 . H51 . 119.3 no
C5 . C6 . C7 . 119.91(12) yes
C5 . C6 . H61 . 121.5 no
C7 . C6 . H61 . 118.6 no
C6 . C7 . C8 . 119.92(12) yes
C6 . C7 . O10 . 115.26(12) yes
C8 . C7 . O10 . 124.82(12) yes
C7 . C8 . C9 . 118.93(12) yes
C7 . C8 . H81 . 121.7 no
C9 . C8 . H81 . 119.4 no
C4 . C9 . C8 . 123.20(12) yes
C4 . C9 . H91 . 118.6 no
C8 . C9 . H91 . 118.2 no
O10 . C11 . H111 . 109.5 no
O10 . C11 . H112 . 111.4 no
H111 . C11 . H112 . 111.5 no
O10 . C11 . H113 . 105.3 no
H111 . C11 . H113 . 108.5 no
H112 . C11 . H113 . 110.4 no
Si1 . C12 . C13 . 121.45(13) yes
Si1 . C12 . C17 . 123.32(13) yes
C13 . C12 . C17 . 115.19(17) yes
C12 . C13 . C14 . 122.50(19) yes
C12 . C13 . H131 . 119.3 no
C14 . C13 . H131 . 118.1 no
C13 . C14 . C15 . 120.3(2) yes
C13 . C14 . H141 . 121.1 no
C15 . C14 . H141 . 118.5 no
C14 . C15 . C16 . 118.9(2) yes
C14 . C15 . H151 . 119.3 no
C16 . C15 . H151 . 121.7 no
C15 . C16 . C17 . 120.3(2) yes
C15 . C16 . H161 . 119.1 no
C17 . C16 . H161 . 120.5 no
C16 . C17 . C12 . 122.67(19) yes
C16 . C17 . H171 . 116.2 no
C12 . C17 . H171 . 121.1 no
Si1 . C18 . C19 . 122.21(11) yes
Si1 . C18 . C23 . 121.77(11) yes
C19 . C18 . C23 . 116.01(13) yes
C18 . C19 . C20 . 122.40(15) yes
C18 . C19 . H191 . 120.9 no
C20 . C19 . H191 . 116.7 no
C19 . C20 . C21 . 120.02(16) yes
C19 . C20 . H201 . 122.1 no
C21 . C20 . H201 . 117.9 no
C20 . C21 . C22 . 119.26(15) yes
C20 . C21 . H211 . 120.6 no
C22 . C21 . H211 . 120.1 no
C21 . C22 . C23 . 120.20(16) yes
C21 . C22 . H221 . 122.5 no
C23 . C22 . H221 . 117.2 no
C18 . C23 . C22 . 122.07(15) yes
C18 . C23 . H231 . 119.3 no
C22 . C23 . H231 . 118.5 no
C26 . C25 . N24 . 116.09(11) yes
C26 . C25 . H251 . 109.5 no
N24 . C25 . H251 . 103.6 no
C26 . C25 . H252 . 110.3 no
N24 . C25 . H252 . 106.5 no
H251 . C25 . H252 . 110.6 no
C25 . C26 . C27 . 108.70(12) yes
C25 . C26 . H261 . 109.8 no
C27 . C26 . H261 . 108.3 no
C25 . C26 . H262 . 111.9 no
C27 . C26 . H262 . 105.7 no
H261 . C26 . H262 . 112.2 no
C26 . C27 . C28 . 112.15(15) yes
C26 . C27 . H271 . 110.4 no
C28 . C27 . H271 . 107.5 no
C26 . C27 . H272 . 106.0 no
C28 . C27 . H272 . 107.8 no
H271 . C27 . H272 . 113.1 no
C27 . C28 . H281 . 110.9 no
C27 . C28 . H282 . 110.1 no
H281 . C28 . H282 . 109.9 no
C27 . C28 . H283 . 106.9 no
H281 . C28 . H283 . 110.9 no
H282 . C28 . H283 . 108.2 no
C30 . C29 . N24 . 115.97(11) yes
C30 . C29 . H291 . 107.4 no
N24 . C29 . H291 . 106.7 no
C30 . C29 . H292 . 109.8 no
N24 . C29 . H292 . 105.0 no
H291 . C29 . H292 . 112.0 no
C29 . C30 . C31 . 109.98(13) yes
C29 . C30 . H301 . 112.9 no
C31 . C30 . H301 . 107.2 no
C29 . C30 . H302 . 111.0 no
C31 . C30 . H302 . 108.8 no
H301 . C30 . H302 . 106.7 no
C30 . C31 . C32 . 113.76(15) yes
C30 . C31 . H311 . 109.1 no
C32 . C31 . H311 . 107.1 no
C30 . C31 . H312 . 109.0 no
C32 . C31 . H312 . 106.6 no
H311 . C31 . H312 . 111.2 no
C31 . C32 . H321 . 110.6 no
C31 . C32 . H322 . 111.0 no
H321 . C32 . H322 . 106.3 no
C31 . C32 . H323 . 110.2 no
H321 . C32 . H323 . 110.0 no
H322 . C32 . H323 . 108.8 no
C34 . C33 . N24 . 116.13(11) yes
C34 . C33 . H331 . 112.1 no
N24 . C33 . H331 . 105.4 no
C34 . C33 . H332 . 107.0 no
N24 . C33 . H332 . 108.3 no
H331 . C33 . H332 . 107.7 no
C33 . C34 . C35 . 110.98(13) yes
C33 . C34 . H341 . 111.4 no
C35 . C34 . H341 . 106.9 no
C33 . C34 . H342 . 110.5 no
C35 . C34 . H342 . 108.7 no
H341 . C34 . H342 . 108.2 no
C34 . C35 . C36 . 112.89(15) yes
C34 . C35 . H351 . 107.0 no
C36 . C35 . H351 . 111.4 no
C34 . C35 . H352 . 111.0 no
C36 . C35 . H352 . 109.9 no
H351 . C35 . H352 . 104.3 no
C35 . C36 . H361 . 108.8 no
C35 . C36 . H362 . 109.7 no
H361 . C36 . H362 . 110.6 no
C35 . C36 . H363 . 111.4 no
H361 . C36 . H363 . 109.2 no
H362 . C36 . H363 . 107.2 no
C38 . C37 . N24 . 116.60(12) yes
C38 . C37 . H371 . 109.6 no
N24 . C37 . H371 . 107.5 no
C38 . C37 . H372 . 108.5 no
N24 . C37 . H372 . 105.9 no
H371 . C37 . H372 . 108.4 no
C37 . C38 . C39 . 110.71(14) yes
C37 . C38 . H381 . 110.1 no
C39 . C38 . H381 . 109.1 no
C37 . C38 . H382 . 108.9 no
C39 . C38 . H382 . 109.3 no
H381 . C38 . H382 . 108.6 no
C38 . C39 . C40 . 112.63(18) yes
C38 . C39 . H391 . 107.8 no
C40 . C39 . H391 . 109.2 no
C38 . C39 . H392 . 109.0 no
C40 . C39 . H392 . 110.7 no
H391 . C39 . H392 . 107.3 no
C39 . C40 . H401 . 110.4 no
C39 . C40 . H402 . 111.9 no
H401 . C40 . H402 . 107.5 no
C39 . C40 . H403 . 109.6 no
H401 . C40 . H403 . 107.7 no
H402 . C40 . H403 . 109.6 no
C11 . O10 . C7 . 117.44(11) yes
C25 . N24 . C37 . 111.06(12) yes
C25 . N24 . C33 . 105.76(10) yes
C37 . N24 . C33 . 111.08(10) yes
C25 . N24 . C29 . 111.29(10) yes
C37 . N24 . C29 . 106.54(10) yes
C33 . N24 . C29 . 111.19(12) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C29 . H292 . O10 1_655 168 0.99 2.47 3.441(2) yes
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 . -159.0(3) yes
F2 . Si1 . C4 . C9 . 22.2(3) yes
F3 . Si1 . C4 . C5 . 22.0(3) yes
F3 . Si1 . C4 . C9 . -156.8(3) yes
C12 . Si1 . C4 . C5 . -67.5(3) yes
C12 . Si1 . C4 . C9 . 113.7(3) yes
C18 . Si1 . C4 . C5 . 111.8(3) yes
C18 . Si1 . C4 . C9 . -67.0(3) yes
F2 . Si1 . C12 . C13 . 139.4(3) yes
F2 . Si1 . C12 . C17 . -38.4(4) yes
F3 . Si1 . C12 . C13 . -42.9(3) yes
F3 . Si1 . C12 . C17 . 139.4(4) yes
C4 . Si1 . C12 . C13 . 47.1(4) yes
C4 . Si1 . C12 . C17 . -130.6(4) yes
C18 . Si1 . C12 . C13 . -132.2(3) yes
C18 . Si1 . C12 . C17 . 50.1(4) yes
F2 . Si1 . C18 . C19 . 36.9(3) yes
F2 . Si1 . C18 . C23 . -143.4(3) yes
F3 . Si1 . C18 . C19 . -141.8(3) yes
F3 . Si1 . C18 . C23 . 37.9(3) yes
C4 . Si1 . C18 . C19 . 128.0(3) yes
C4 . Si1 . C18 . C23 . -52.3(3) yes
C12 . Si1 . C18 . C19 . -52.7(3) yes
C12 . Si1 . C18 . C23 . 127.0(3) yes
Si1 . C4 . C5 . C6 . -178.35(19) yes
Si1 . C4 . C5 . H51 . 0.2 no
C9 . C4 . C5 . C6 . 0.5(3) yes
C9 . C4 . C5 . H51 . 179.1 no
Si1 . C4 . C9 . C8 . 176.78(19) yes
Si1 . C4 . C9 . H91 . -2.2 no
C5 . C4 . C9 . C8 . -2.1(3) yes
C5 . C4 . C9 . H91 . 178.9 no
C4 . C5 . C6 . C7 . 1.5(3) yes
C4 . C5 . C6 . H61 . -178.8 no
H51 . C5 . C6 . C7 . -177.1 no
H51 . C5 . C6 . H61 . 2.6 no
C5 . C6 . C7 . C8 . -2.1(3) yes
C5 . C6 . C7 . O10 . 177.7(2) yes
H61 . C6 . C7 . C8 . 178.2 no
H61 . C6 . C7 . O10 . -2.1 no
C6 . C7 . C8 . C9 . 0.6(3) yes
C6 . C7 . C8 . H81 . 179.9 no
O10 . C7 . C8 . C9 . -179.1(2) yes
O10 . C7 . C8 . H81 . 0.1 no
C6 . C7 . O10 . C11 . -165.5(2) yes
C8 . C7 . O10 . C11 . 14.2(3) yes
C7 . C8 . C9 . C4 . 1.6(3) yes
C7 . C8 . C9 . H91 . -179.5 no
H81 . C8 . C9 . C4 . -177.7 no
H81 . C8 . C9 . H91 . 1.3 no
H111 . C11 . O10 . C7 . -68.1 no
H112 . C11 . O10 . C7 . 55.7 no
H113 . C11 . O10 . C7 . 175.4 no
Si1 . C12 . C13 . C14 . -175.2(3) yes
Si1 . C12 . C13 . H131 . 1.1 no
C17 . C12 . C13 . C14 . 2.7(5) yes
C17 . C12 . C13 . H131 . 179.0 no
Si1 . C12 . C17 . C16 . 177.3(4) yes
Si1 . C12 . C17 . H171 . -0.1 no
C13 . C12 . C17 . C16 . -0.5(6) yes
C13 . C12 . C17 . H171 . -177.9 no
C12 . C13 . C14 . C15 . -2.4(6) yes
C12 . C13 . C14 . H141 . 174.7 no
H131 . C13 . C14 . C15 . -178.7 no
H131 . C13 . C14 . H141 . -1.6 no
C13 . C14 . C15 . C16 . -0.3(7) yes
C13 . C14 . C15 . H151 . 178.5 no
H141 . C14 . C15 . C16 . -177.4 no
H141 . C14 . C15 . H151 . 1.3 no
C14 . C15 . C16 . C17 . 2.4(8) yes
C14 . C15 . C16 . H161 . 179.1 no
H151 . C15 . C16 . C17 . -176.3 no
H151 . C15 . C16 . H161 . 0.3 no
C15 . C16 . C17 . C12 . -2.0(8) yes
C15 . C16 . C17 . H171 . 175.5 no
H161 . C16 . C17 . C12 . -178.6 no
H161 . C16 . C17 . H171 . -1.1 no
Si1 . C18 . C19 . C20 . 178.6(2) yes
Si1 . C18 . C19 . H191 . -2.4 no
C23 . C18 . C19 . C20 . -1.1(4) yes
C23 . C18 . C19 . H191 . 177.8 no
Si1 . C18 . C23 . C22 . 179.6(2) yes
Si1 . C18 . C23 . H231 . 2.5 no
C19 . C18 . C23 . C22 . -0.7(4) yes
C19 . C18 . C23 . H231 . -177.7 no
C18 . C19 . C20 . C21 . 1.9(4) yes
C18 . C19 . C20 . H201 . -175.7 no
H191 . C19 . C20 . C21 . -177.0 no
H191 . C19 . C20 . H201 . 5.4 no
C19 . C20 . C21 . C22 . -0.9(4) yes
C19 . C20 . C21 . H211 . 179.4 no
H201 . C20 . C21 . C22 . 176.8 no
H201 . C20 . C21 . H211 . -2.9 no
C20 . C21 . C22 . C23 . -0.8(4) yes
C20 . C21 . C22 . H221 . -178.5 no
H211 . C21 . C22 . C23 . 178.9 no
H211 . C21 . C22 . H221 . 1.2 no
C21 . C22 . C23 . C18 . 1.6(4) yes
C21 . C22 . C23 . H231 . 178.7 no
H221 . C22 . C23 . C18 . 179.5 no
H221 . C22 . C23 . H231 . -3.5 no
N24 . C25 . C26 . C27 . -179.9(3) yes
N24 . C25 . C26 . H261 . -61.6 no
N24 . C25 . C26 . H262 . 63.7 no
H251 . C25 . C26 . C27 . -63.1 no
H251 . C25 . C26 . H261 . 55.2 no
H251 . C25 . C26 . H262 . -179.6 no
H252 . C25 . C26 . C27 . 58.8 no
H252 . C25 . C26 . H261 . 177.1 no
H252 . C25 . C26 . H262 . -57.6 no
C26 . C25 . N24 . C37 . -62.6(4) yes
C26 . C25 . N24 . C33 . 176.8(3) yes
C26 . C25 . N24 . C29 . 55.9(4) yes
H251 . C25 . N24 . C37 . 177.4 no
H251 . C25 . N24 . C33 . 56.8 no
H251 . C25 . N24 . C29 . -64.1 no
H252 . C25 . N24 . C37 . 60.7 no
H252 . C25 . N24 . C33 . -59.9 no
H252 . C25 . N24 . C29 . 179.2 no
C25 . C26 . C27 . C28 . 176.4(4) yes
C25 . C26 . C27 . H271 . 56.6 no
C25 . C26 . C27 . H272 . -66.2 no
H261 . C26 . C27 . C28 . 57.2 no
H261 . C26 . C27 . H271 . -62.7 no
H261 . C26 . C27 . H272 . 174.6 no
H262 . C26 . C27 . C28 . -63.2 no
H262 . C26 . C27 . H271 . 176.9 no
H262 . C26 . C27 . H272 . 54.2 no
C26 . C27 . C28 . H281 . 61.7 no
C26 . C27 . C28 . H282 . -176.5 no
C26 . C27 . C28 . H283 . -59.3 no
H271 . C27 . C28 . H281 . -176.8 no
H271 . C27 . C28 . H282 . -55.0 no
H271 . C27 . C28 . H283 . 62.2 no
H272 . C27 . C28 . H281 . -54.6 no
H272 . C27 . C28 . H282 . 67.1 no
H272 . C27 . C28 . H283 . -175.6 no
N24 . C29 . C30 . C31 . -179.1(3) yes
N24 . C29 . C30 . H301 . -59.4 no
N24 . C29 . C30 . H302 . 60.4 no
H291 . C29 . C30 . C31 . -60.0 no
H291 . C29 . C30 . H301 . 59.8 no
H291 . C29 . C30 . H302 . 179.6 no
H292 . C29 . C30 . C31 . 62.1 no
H292 . C29 . C30 . H301 . -178.2 no
H292 . C29 . C30 . H302 . -58.4 no
C30 . C29 . N24 . C25 . 59.5(3) yes
C30 . C29 . N24 . C37 . -179.3(2) yes
C30 . C29 . N24 . C33 . -58.1(3) yes
H291 . C29 . N24 . C25 . -60.1 no
H291 . C29 . N24 . C37 . 61.1 no
H291 . C29 . N24 . C33 . -177.7 no
H292 . C29 . N24 . C25 . -179.2 no
H292 . C29 . N24 . C37 . -58.0 no
H292 . C29 . N24 . C33 . 63.2 no
C29 . C30 . C31 . C32 . -178.7(3) yes
C29 . C30 . C31 . H311 . -59.1 no
C29 . C30 . C31 . H312 . 62.5 no
H301 . C30 . C31 . C32 . 58.2 no
H301 . C30 . C31 . H311 . 177.8 no
H301 . C30 . C31 . H312 . -60.6 no
H302 . C30 . C31 . C32 . -56.9 no
H302 . C30 . C31 . H311 . 62.7 no
H302 . C30 . C31 . H312 . -175.6 no
C30 . C31 . C32 . H321 . -61.9 no
C30 . C31 . C32 . H322 . 55.8 no
C30 . C31 . C32 . H323 . 176.3 no
H311 . C31 . C32 . H321 . 177.4 no
H311 . C31 . C32 . H322 . -64.9 no
H311 . C31 . C32 . H323 . 55.6 no
H312 . C31 . C32 . H321 . 58.2 no
H312 . C31 . C32 . H322 . 175.9 no
H312 . C31 . C32 . H323 . -63.6 no
N24 . C33 . C34 . C35 . -176.9(3) yes
N24 . C33 . C34 . H341 . -57.9 no
N24 . C33 . C34 . H342 . 62.5 no
H331 . C33 . C34 . C35 . -55.6 no
H331 . C33 . C34 . H341 . 63.4 no
H331 . C33 . C34 . H342 . -176.3 no
H332 . C33 . C34 . C35 . 62.1 no
H332 . C33 . C34 . H341 . -178.9 no
H332 . C33 . C34 . H342 . -58.5 no
C34 . C33 . N24 . C25 . -177.6(3) yes
C34 . C33 . N24 . C37 . 61.8(4) yes
C34 . C33 . N24 . C29 . -56.7(4) yes
H331 . C33 . N24 . C25 . 57.6 no
H331 . C33 . N24 . C37 . -63.0 no
H331 . C33 . N24 . C29 . 178.5 no
H332 . C33 . N24 . C25 . -57.4 no
H332 . C33 . N24 . C37 . -178.0 no
H332 . C33 . N24 . C29 . 63.6 no
C33 . C34 . C35 . C36 . 179.4(4) yes
C33 . C34 . C35 . H351 . 56.6 no
C33 . C34 . C35 . H352 . -56.6 no
H341 . C34 . C35 . C36 . 57.8 no
H341 . C34 . C35 . H351 . -65.1 no
H341 . C34 . C35 . H352 . -178.3 no
H342 . C34 . C35 . C36 . -58.9 no
H342 . C34 . C35 . H351 . 178.3 no
H342 . C34 . C35 . H352 . 65.1 no
C34 . C35 . C36 . H361 . 176.9 no
C34 . C35 . C36 . H362 . -62.1 no
C34 . C35 . C36 . H363 . 56.5 no
H351 . C35 . C36 . H361 . -62.8 no
H351 . C35 . C36 . H362 . 58.3 no
H351 . C35 . C36 . H363 . 176.9 no
H352 . C35 . C36 . H361 . 52.3 no
H352 . C35 . C36 . H362 . 173.4 no
H352 . C35 . C36 . H363 . -68.1 no
N24 . C37 . C38 . C39 . -169.9(2) yes
N24 . C37 . C38 . H381 . 69.3 no
N24 . C37 . C38 . H382 . -49.7 no
H371 . C37 . C38 . C39 . 67.7 no
H371 . C37 . C38 . H381 . -53.0 no
H371 . C37 . C38 . H382 . -172.1 no
H372 . C37 . C38 . C39 . -50.5 no
H372 . C37 . C38 . H381 . -171.3 no
H372 . C37 . C38 . H382 . 69.7 no
C38 . C37 . N24 . C25 . -53.5(3) yes
C38 . C37 . N24 . C33 . 63.9(3) yes
C38 . C37 . N24 . C29 . -174.8(2) yes
H371 . C37 . N24 . C25 . 70.0 no
H371 . C37 . N24 . C33 . -172.6 no
H371 . C37 . N24 . C29 . -51.4 no
H372 . C37 . N24 . C25 . -174.3 no
H372 . C37 . N24 . C33 . -56.9 no
H372 . C37 . N24 . C29 . 64.4 no
C37 . C38 . C39 . C40 . -175.3(3) yes
C37 . C38 . C39 . H391 . 64.2 no
C37 . C38 . C39 . H392 . -51.9 no
H381 . C38 . C39 . C40 . -53.9 no
H381 . C38 . C39 . H391 . -174.5 no
H381 . C38 . C39 . H392 . 69.4 no
H382 . C38 . C39 . C40 . 64.7 no
H382 . C38 . C39 . H391 . -55.8 no
H382 . C38 . C39 . H392 . -172.0 no
C38 . C39 . C40 . H401 . -57.5 no
C38 . C39 . C40 . H402 . 62.2 no
C38 . C39 . C40 . H403 . -176.0 no
H391 . C39 . C40 . H401 . 62.2 no
H391 . C39 . C40 . H402 . -178.1 no
H391 . C39 . C40 . H403 . -56.3 no
H392 . C39 . C40 . H401 . -179.9 no
H392 . C39 . C40 . H402 . -60.2 no
H392 . C39 . C40 . H403 . 61.6 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        
'Tetrabutylammonium difluoro(4-methoxyphenyl)diphenylsilicate'
_chemical_name_common            
'Butan-1-aminium, N,N,N-tributyl, (TB-5-11)-difluoro(4-methoxyphenyl)diphenylsilicate(1-)'
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2312706'
loop_
_audit_author_name
_audit_author_address
'Jan Cejka'
;UCT Prague
Czech Republic
;
_audit_update_record             
;
2023-12-07 deposited with the CCDC.	2024-07-04 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                   9.6166(3)
_cell_length_b                   16.7413(5)
_cell_length_c                   20.8563(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.7602(11)
_cell_angle_gamma                90
_cell_volume                     3357.45(17)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
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

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 0.0033 0.0016 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'
F 0.0171 0.0103 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'
N 0.0061 0.0033 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'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 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'
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'


_cell_formula_units_Z            4

# Given Formula = C40 H45 F12 N4 O4 Si2 
# Dc =      1.84 Fooo =   1924.00 Mu =      2.30 M =    929.97
# Found Formula = C35 H50 F5 N1 Si1 
# Dc =      1.20 FOOO =   1304.00 Mu =      1.22 M =    607.86

_chemical_formula_sum            'C35 H50 F5 N1 Si1'
_chemical_formula_moiety         'C35 H50 F5 N1 Si1'
_chemical_compound_source        .
_chemical_formula_weight         607.86


_cell_measurement_reflns_used    9515
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.197
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_max          0.255

_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    0.122

# Sheldrick geometric approximatio 0.98 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  'Bruker Kappa Apex4'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex4 (Bruker AXS, 2019)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      180
_diffrn_reflns_number            94800
_diffrn_reflns_av_unetI/netI     0.048
_reflns_number_total             7413
_diffrn_reflns_av_R_equivalents  0.037
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7413 
# Theoretical number of reflections is about 14816 


_diffrn_reflns_theta_min         1.953
_diffrn_reflns_theta_max         27.102
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        27.102
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   2.43
_oxford_diffrn_Wilson_scale      152.89

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

_refine_diff_density_min         -0.56
_refine_diff_density_max         0.39


# 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     380
_refine_ls_number_reflns         7320
_refine_ls_R_factor_ref          0.0599
_refine_ls_wR_factor_ref         0.1194
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0004185
_refine_ls_shift/su_mean         0.0000486


# Computed with I/sigma = -10 
_reflns_number_all               7407
_refine_ls_R_factor_all          0.0617
_refine_ls_wR_factor_all         0.1229

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6034
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_gt          0.0973


_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) + ( 0.03P)² + 3.41P] 
 ,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 0.07882(5) 0.58186(3) 0.17377(2) 0.0264 1.0000 Uani . . . . . .
F2 F -0.02346(11) 0.65983(6) 0.20088(5) 0.0329 1.0000 Uani . . . . . .
F3 F 0.18352(11) 0.50274(6) 0.15224(5) 0.0323 1.0000 Uani . . . . . .
F11 F 0.1639(2) 0.45694(9) 0.48657(6) 0.0791 1.0000 Uani . . . . . .
F12 F 0.34809(19) 0.5245(2) 0.47620(8) 0.1347 1.0000 Uani . . . . . .
F13 F 0.1574(2) 0.58045(9) 0.49746(6) 0.0742 1.0000 Uani . . . . . .
C4 C 0.12105(18) 0.55824(10) 0.26144(8) 0.0288 1.0000 Uani . . . . . .
C5 C 0.25664(19) 0.56382(11) 0.28527(9) 0.0340 1.0000 Uani . . . . . .
C6 C 0.2887(2) 0.55280(12) 0.34991(9) 0.0376 1.0000 Uani . . . . . .
C7 C 0.1849(2) 0.53343(11) 0.39221(9) 0.0368 1.0000 Uani . . . . . .
C8 C 0.0490(2) 0.52501(13) 0.36982(9) 0.0414 1.0000 Uani . . . . . .
C9 C 0.0184(2) 0.53851(12) 0.30565(9) 0.0371 1.0000 Uani . . . . . .
C10 C 0.2158(3) 0.52404(14) 0.46195(10) 0.0479 1.0000 Uani . . . . . .
C14 C 0.19597(18) 0.65494(10) 0.12941(8) 0.0281 1.0000 Uani . . . . . .
C15 C 0.1602(2) 0.73527(11) 0.12101(8) 0.0334 1.0000 Uani . . . . . .
C16 C 0.2465(2) 0.78934(12) 0.09068(10) 0.0432 1.0000 Uani . . . . . .
C17 C 0.3738(2) 0.76495(13) 0.06744(10) 0.0449 1.0000 Uani . . . . . .
C18 C 0.4118(2) 0.68596(13) 0.07405(10) 0.0450 1.0000 Uani . . . . . .
C19 C 0.3243(2) 0.63193(12) 0.10400(9) 0.0369 1.0000 Uani . . . . . .
C20 C -0.07719(19) 0.53571(10) 0.13060(8) 0.0309 1.0000 Uani . . . . . .
C21 C -0.0603(2) 0.48167(12) 0.07998(9) 0.0404 1.0000 Uani . . . . . .
C22 C -0.1721(3) 0.45183(14) 0.04450(11) 0.0516 1.0000 Uani . . . . . .
C23 C -0.3049(2) 0.47433(14) 0.05951(12) 0.0537 1.0000 Uani . . . . . .
C24 C -0.3263(2) 0.52592(14) 0.10991(12) 0.0494 1.0000 Uani . . . . . .
C25 C -0.2139(2) 0.55685(12) 0.14483(10) 0.0386 1.0000 Uani . . . . . .
C27 C 0.21494(18) 0.77547(10) 0.29213(8) 0.0298 1.0000 Uani . . . . . .
C28 C 0.34097(19) 0.82603(11) 0.27646(10) 0.0367 1.0000 Uani . . . . . .
C29 C 0.45138(19) 0.77263(12) 0.24685(10) 0.0384 1.0000 Uani . . . . . .
C30 C 0.5798(2) 0.81847(16) 0.22711(13) 0.0594 1.0000 Uani . . . . . .
C31 C -0.00945(18) 0.75071(10) 0.33966(9) 0.0305 1.0000 Uani . . . . . .
C32 C -0.1381(2) 0.77542(12) 0.37601(9) 0.0365 1.0000 Uani . . . . . .
C33 C -0.2371(2) 0.70464(14) 0.38092(11) 0.0482 1.0000 Uani . . . . . .
C34 C -0.3714(2) 0.72608(18) 0.41458(12) 0.0594 1.0000 Uani . . . . . .
C35 C 0.15967(19) 0.84108(10) 0.39688(8) 0.0295 1.0000 Uani . . . . . .
C36 C 0.2126(2) 0.77568(11) 0.44093(9) 0.0333 1.0000 Uani . . . . . .
C37 C 0.2861(2) 0.81248(12) 0.49911(9) 0.0360 1.0000 Uani . . . . . .
C38 C 0.3115(2) 0.75249(13) 0.55233(10) 0.0465 1.0000 Uani . . . . . .
C39 C 0.04528(19) 0.88879(10) 0.29982(8) 0.0301 1.0000 Uani . . . . . .
C40 C -0.0113(2) 0.87878(11) 0.23194(9) 0.0337 1.0000 Uani . . . . . .
C41 C -0.0984(2) 0.95115(11) 0.21315(9) 0.0349 1.0000 Uani . . . . . .
C42 C -0.1457(2) 0.94920(14) 0.14329(10) 0.0466 1.0000 Uani . . . . . .
N26 N 0.10233(15) 0.81422(8) 0.33205(7) 0.0272 1.0000 Uani . . . . . .
H51 H 0.3309 0.5754 0.2569 0.0414 1.0000 Uiso R . . . . .
H61 H 0.3815 0.5588 0.3652 0.0474 1.0000 Uiso R . . . . .
H81 H -0.0224 0.5111 0.3980 0.0510 1.0000 Uiso R . . . . .
H91 H -0.0767 0.5349 0.2913 0.0463 1.0000 Uiso R . . . . .
H151 H 0.0736 0.7540 0.1365 0.0417 1.0000 Uiso R . . . . .
H161 H 0.2193 0.8432 0.0863 0.0535 1.0000 Uiso R . . . . .
H171 H 0.4331 0.8019 0.0477 0.0554 1.0000 Uiso R . . . . .
H181 H 0.4977 0.6683 0.0585 0.0552 1.0000 Uiso R . . . . .
H191 H 0.3522 0.5778 0.1081 0.0460 1.0000 Uiso R . . . . .
H211 H 0.0314 0.4656 0.0689 0.0500 1.0000 Uiso R . . . . .
H221 H -0.1578 0.4162 0.0099 0.0640 1.0000 Uiso R . . . . .
H231 H -0.3826 0.4545 0.0353 0.0658 1.0000 Uiso R . . . . .
H241 H -0.4167 0.5411 0.1215 0.0612 1.0000 Uiso R . . . . .
H251 H -0.2306 0.5932 0.1787 0.0471 1.0000 Uiso R . . . . .
H271 H 0.2450 0.7291 0.3160 0.0365 1.0000 Uiso R . . . . .
H272 H 0.1709 0.7585 0.2523 0.0368 1.0000 Uiso R . . . . .
H282 H 0.3148 0.8665 0.2456 0.0460 1.0000 Uiso R . . . . .
H281 H 0.3774 0.8509 0.3145 0.0453 1.0000 Uiso R . . . . .
H291 H 0.4785 0.7326 0.2779 0.0480 1.0000 Uiso R . . . . .
H292 H 0.4122 0.7454 0.2096 0.0482 1.0000 Uiso R . . . . .
H301 H 0.6155 0.8475 0.2630 0.0897 1.0000 Uiso R . . . . .
H302 H 0.5552 0.8560 0.1935 0.0896 1.0000 Uiso R . . . . .
H303 H 0.6504 0.7818 0.2122 0.0892 1.0000 Uiso R . . . . .
H311 H -0.0368 0.7343 0.2961 0.0384 1.0000 Uiso R . . . . .
H312 H 0.0344 0.7061 0.3616 0.0372 1.0000 Uiso R . . . . .
H321 H -0.1130 0.7936 0.4197 0.0449 1.0000 Uiso R . . . . .
H322 H -0.1848 0.8189 0.3539 0.0451 1.0000 Uiso R . . . . .
H331 H -0.1910 0.6617 0.4050 0.0599 1.0000 Uiso R . . . . .
H332 H -0.2585 0.6857 0.3377 0.0602 1.0000 Uiso R . . . . .
H342 H -0.4197 0.7678 0.3917 0.0896 1.0000 Uiso R . . . . .
H341 H -0.3513 0.7441 0.4583 0.0895 1.0000 Uiso R . . . . .
H343 H -0.4318 0.6801 0.4166 0.0899 1.0000 Uiso R . . . . .
H352 H 0.0829 0.8686 0.4180 0.0369 1.0000 Uiso R . . . . .
H351 H 0.2319 0.8791 0.3885 0.0367 1.0000 Uiso R . . . . .
H361 H 0.2777 0.7420 0.4183 0.0418 1.0000 Uiso R . . . . .
H362 H 0.1348 0.7427 0.4551 0.0415 1.0000 Uiso R . . . . .
H371 H 0.2306 0.8563 0.5156 0.0447 1.0000 Uiso R . . . . .
H372 H 0.3740 0.8340 0.4852 0.0447 1.0000 Uiso R . . . . .
H382 H 0.3720 0.7100 0.5376 0.0709 1.0000 Uiso R . . . . .
H381 H 0.2229 0.7283 0.5649 0.0707 1.0000 Uiso R . . . . .
H383 H 0.3544 0.7771 0.5896 0.0705 1.0000 Uiso R . . . . .
H392 H -0.0295 0.9084 0.3272 0.0373 1.0000 Uiso R . . . . .
H391 H 0.1198 0.9281 0.2998 0.0380 1.0000 Uiso R . . . . .
H401 H -0.0678 0.8307 0.2285 0.0422 1.0000 Uiso R . . . . .
H402 H 0.0661 0.8739 0.2029 0.0422 1.0000 Uiso R . . . . .
H411 H -0.0445 0.9999 0.2206 0.0427 1.0000 Uiso R . . . . .
H412 H -0.1790 0.9533 0.2403 0.0433 1.0000 Uiso R . . . . .
H422 H -0.0659 0.9468 0.1160 0.0706 1.0000 Uiso R . . . . .
H421 H -0.1975 0.9965 0.1323 0.0706 1.0000 Uiso R . . . . .
H423 H -0.2023 0.9025 0.1350 0.0708 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       170(20)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.11980(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 . 1.7337(11) yes
Si1 . F3 . 1.7270(10) yes
Si1 . C4 . 1.9093(18) yes
Si1 . C14 . 1.9103(18) yes
Si1 . C20 . 1.9032(19) yes
F11 . C10 . 1.335(3) yes
F12 . C10 . 1.302(3) yes
F13 . C10 . 1.329(3) yes
C4 . C5 . 1.392(2) yes
C4 . C9 . 1.399(3) yes
C5 . C6 . 1.391(3) yes
C5 . H51 . 0.954 no
C6 . C7 . 1.380(3) yes
C6 . H61 . 0.949 no
C7 . C8 . 1.389(3) yes
C7 . C10 . 1.489(3) yes
C8 . C9 . 1.385(3) yes
C8 . H81 . 0.939 no
C9 . H91 . 0.961 no
C14 . C15 . 1.399(2) yes
C14 . C19 . 1.404(2) yes
C15 . C16 . 1.387(3) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.384(3) yes
C16 . H161 . 0.943 no
C17 . C18 . 1.378(3) yes
C17 . H171 . 0.941 no
C18 . C19 . 1.389(3) yes
C18 . H181 . 0.939 no
C19 . H191 . 0.948 no
C20 . C21 . 1.402(3) yes
C20 . C25 . 1.397(3) yes
C21 . C22 . 1.390(3) yes
C21 . H211 . 0.953 no
C22 . C23 . 1.372(4) yes
C22 . H221 . 0.948 no
C23 . C24 . 1.378(4) yes
C23 . H231 . 0.956 no
C24 . C25 . 1.395(3) yes
C24 . H241 . 0.941 no
C25 . H251 . 0.947 no
C27 . C28 . 1.517(2) yes
C27 . N26 . 1.520(2) yes
C27 . H271 . 0.965 no
C27 . H272 . 0.970 no
C28 . C29 . 1.525(3) yes
C28 . H282 . 0.965 no
C28 . H281 . 0.959 no
C29 . C30 . 1.516(3) yes
C29 . H291 . 0.965 no
C29 . H292 . 0.972 no
C30 . H301 . 0.953 no
C30 . H302 . 0.968 no
C30 . H303 . 0.969 no
C31 . C32 . 1.517(2) yes
C31 . N26 . 1.522(2) yes
C31 . H311 . 0.983 no
C31 . H312 . 0.969 no
C32 . C33 . 1.524(3) yes
C32 . H321 . 0.987 no
C32 . H322 . 0.969 no
C33 . C34 . 1.521(3) yes
C33 . H331 . 0.980 no
C33 . H332 . 0.975 no
C34 . H342 . 0.962 no
C34 . H341 . 0.977 no
C34 . H343 . 0.966 no
C35 . C36 . 1.513(2) yes
C35 . N26 . 1.521(2) yes
C35 . H352 . 0.979 no
C35 . H351 . 0.960 no
C36 . C37 . 1.526(2) yes
C36 . H361 . 0.970 no
C36 . H362 . 0.978 no
C37 . C38 . 1.514(3) yes
C37 . H371 . 0.973 no
C37 . H372 . 0.967 no
C38 . H382 . 0.971 no
C38 . H381 . 0.982 no
C38 . H383 . 0.968 no
C39 . C40 . 1.519(2) yes
C39 . N26 . 1.517(2) yes
C39 . H392 . 0.981 no
C39 . H391 . 0.973 no
C40 . C41 . 1.521(3) yes
C40 . H401 . 0.973 no
C40 . H402 . 0.969 no
C41 . C42 . 1.521(3) yes
C41 . H411 . 0.978 no
C41 . H412 . 0.967 no
C42 . H422 . 0.962 no
C42 . H421 . 0.961 no
C42 . H423 . 0.966 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 . 176.03(6) yes
F2 . Si1 . C4 . 87.59(6) yes
F3 . Si1 . C4 . 88.44(6) yes
F2 . Si1 . C14 . 90.95(7) yes
F3 . Si1 . C14 . 90.90(7) yes
C4 . Si1 . C14 . 118.50(8) yes
F2 . Si1 . C20 . 90.74(7) yes
F3 . Si1 . C20 . 91.39(7) yes
C4 . Si1 . C20 . 121.69(8) yes
C14 . Si1 . C20 . 119.81(7) yes
Si1 . C4 . C5 . 120.94(13) yes
Si1 . C4 . C9 . 122.48(14) yes
C5 . C4 . C9 . 116.50(16) yes
C4 . C5 . C6 . 122.11(18) yes
C4 . C5 . H51 . 119.8 no
C6 . C5 . H51 . 118.1 no
C5 . C6 . C7 . 119.82(18) yes
C5 . C6 . H61 . 120.5 no
C7 . C6 . H61 . 119.7 no
C6 . C7 . C8 . 119.65(17) yes
C6 . C7 . C10 . 120.79(19) yes
C8 . C7 . C10 . 119.52(19) yes
C7 . C8 . C9 . 119.68(18) yes
C7 . C8 . H81 . 120.5 no
C9 . C8 . H81 . 119.8 no
C4 . C9 . C8 . 122.18(18) yes
C4 . C9 . H91 . 119.1 no
C8 . C9 . H91 . 118.7 no
C7 . C10 . F11 . 113.18(19) yes
C7 . C10 . F13 . 112.86(18) yes
F11 . C10 . F13 . 102.75(18) yes
C7 . C10 . F12 . 113.85(19) yes
F11 . C10 . F12 . 106.7(2) yes
F13 . C10 . F12 . 106.7(2) yes
Si1 . C14 . C15 . 122.05(14) yes
Si1 . C14 . C19 . 122.30(14) yes
C15 . C14 . C19 . 115.65(17) yes
C14 . C15 . C16 . 122.47(18) yes
C14 . C15 . H151 . 119.4 no
C16 . C15 . H151 . 118.2 no
C15 . C16 . C17 . 120.32(19) yes
C15 . C16 . H161 . 120.1 no
C17 . C16 . H161 . 119.6 no
C16 . C17 . C18 . 118.86(19) yes
C16 . C17 . H171 . 120.2 no
C18 . C17 . H171 . 120.9 no
C17 . C18 . C19 . 120.55(19) yes
C17 . C18 . H181 . 120.0 no
C19 . C18 . H181 . 119.4 no
C14 . C19 . C18 . 122.12(18) yes
C14 . C19 . H191 . 118.5 no
C18 . C19 . H191 . 119.4 no
Si1 . C20 . C21 . 121.31(14) yes
Si1 . C20 . C25 . 122.33(15) yes
C21 . C20 . C25 . 116.26(18) yes
C20 . C21 . C22 . 122.4(2) yes
C20 . C21 . H211 . 118.8 no
C22 . C21 . H211 . 118.8 no
C21 . C22 . C23 . 119.7(2) yes
C21 . C22 . H221 . 120.9 no
C23 . C22 . H221 . 119.4 no
C22 . C23 . C24 . 119.7(2) yes
C22 . C23 . H231 . 120.5 no
C24 . C23 . H231 . 119.8 no
C23 . C24 . C25 . 120.5(2) yes
C23 . C24 . H241 . 120.8 no
C25 . C24 . H241 . 118.6 no
C20 . C25 . C24 . 121.3(2) yes
C20 . C25 . H251 . 119.3 no
C24 . C25 . H251 . 119.3 no
C28 . C27 . N26 . 117.18(14) yes
C28 . C27 . H271 . 109.0 no
N26 . C27 . H271 . 105.7 no
C28 . C27 . H272 . 108.7 no
N26 . C27 . H272 . 106.7 no
H271 . C27 . H272 . 109.3 no
C27 . C28 . C29 . 108.83(15) yes
C27 . C28 . H282 . 109.4 no
C29 . C28 . H282 . 108.6 no
C27 . C28 . H281 . 110.3 no
C29 . C28 . H281 . 110.0 no
H282 . C28 . H281 . 109.7 no
C28 . C29 . C30 . 112.81(18) yes
C28 . C29 . H291 . 108.6 no
C30 . C29 . H291 . 108.7 no
C28 . C29 . H292 . 109.5 no
C30 . C29 . H292 . 109.2 no
H291 . C29 . H292 . 108.0 no
C29 . C30 . H301 . 109.4 no
C29 . C30 . H302 . 109.4 no
H301 . C30 . H302 . 108.6 no
C29 . C30 . H303 . 110.1 no
H301 . C30 . H303 . 109.2 no
H302 . C30 . H303 . 110.1 no
C32 . C31 . N26 . 116.33(14) yes
C32 . C31 . H311 . 109.2 no
N26 . C31 . H311 . 106.3 no
C32 . C31 . H312 . 109.1 no
N26 . C31 . H312 . 106.5 no
H311 . C31 . H312 . 109.3 no
C31 . C32 . C33 . 109.62(16) yes
C31 . C32 . H321 . 110.7 no
C33 . C32 . H321 . 108.8 no
C31 . C32 . H322 . 110.0 no
C33 . C32 . H322 . 109.3 no
H321 . C32 . H322 . 108.3 no
C32 . C33 . C34 . 112.49(19) yes
C32 . C33 . H331 . 109.0 no
C34 . C33 . H331 . 108.6 no
C32 . C33 . H332 . 108.3 no
C34 . C33 . H332 . 109.5 no
H331 . C33 . H332 . 108.9 no
C33 . C34 . H342 . 110.4 no
C33 . C34 . H341 . 110.2 no
H342 . C34 . H341 . 109.1 no
C33 . C34 . H343 . 110.3 no
H342 . C34 . H343 . 108.3 no
H341 . C34 . H343 . 108.5 no
C36 . C35 . N26 . 116.14(14) yes
C36 . C35 . H352 . 108.5 no
N26 . C35 . H352 . 105.7 no
C36 . C35 . H351 . 110.6 no
N26 . C35 . H351 . 106.8 no
H352 . C35 . H351 . 108.8 no
C35 . C36 . C37 . 109.82(15) yes
C35 . C36 . H361 . 109.9 no
C37 . C36 . H361 . 109.0 no
C35 . C36 . H362 . 109.9 no
C37 . C36 . H362 . 109.6 no
H361 . C36 . H362 . 108.6 no
C36 . C37 . C38 . 112.55(16) yes
C36 . C37 . H371 . 109.6 no
C38 . C37 . H371 . 109.0 no
C36 . C37 . H372 . 108.0 no
C38 . C37 . H372 . 109.6 no
H371 . C37 . H372 . 108.1 no
C37 . C38 . H382 . 110.2 no
C37 . C38 . H381 . 109.7 no
H382 . C38 . H381 . 107.9 no
C37 . C38 . H383 . 111.7 no
H382 . C38 . H383 . 108.4 no
H381 . C38 . H383 . 108.9 no
C40 . C39 . N26 . 116.44(14) yes
C40 . C39 . H392 . 108.9 no
N26 . C39 . H392 . 106.3 no
C40 . C39 . H391 . 109.2 no
N26 . C39 . H391 . 107.2 no
H392 . C39 . H391 . 108.6 no
C39 . C40 . C41 . 109.97(14) yes
C39 . C40 . H401 . 110.7 no
C41 . C40 . H401 . 109.6 no
C39 . C40 . H402 . 108.8 no
C41 . C40 . H402 . 109.3 no
H401 . C40 . H402 . 108.5 no
C40 . C41 . C42 . 112.74(16) yes
C40 . C41 . H411 . 109.6 no
C42 . C41 . H411 . 108.8 no
C40 . C41 . H412 . 108.7 no
C42 . C41 . H412 . 109.2 no
H411 . C41 . H412 . 107.6 no
C41 . C42 . H422 . 109.7 no
C41 . C42 . H421 . 111.1 no
H422 . C42 . H421 . 107.9 no
C41 . C42 . H423 . 110.4 no
H422 . C42 . H423 . 108.2 no
H421 . C42 . H423 . 109.5 no
C31 . N26 . C35 . 111.23(13) yes
C31 . N26 . C27 . 105.57(12) yes
C35 . N26 . C27 . 111.13(13) yes
C31 . N26 . C39 . 111.68(13) yes
C35 . N26 . C39 . 105.97(12) yes
C27 . N26 . C39 . 111.37(13) yes
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 . -116.9(3) yes
F2 . Si1 . C4 . C9 . 59.9(4) yes
F3 . Si1 . C4 . C5 . 63.1(3) yes
F3 . Si1 . C4 . C9 . -120.2(4) yes
C14 . Si1 . C4 . C5 . -27.1(4) yes
C14 . Si1 . C4 . C9 . 149.7(3) yes
C20 . Si1 . C4 . C5 . 153.7(3) yes
C20 . Si1 . C4 . C9 . -29.5(5) yes
F2 . Si1 . C14 . C15 . -11.1(3) yes
F2 . Si1 . C14 . C19 . 167.9(3) yes
F3 . Si1 . C14 . C15 . 172.4(3) yes
F3 . Si1 . C14 . C19 . -8.6(4) yes
C4 . Si1 . C14 . C15 . -98.9(4) yes
C4 . Si1 . C14 . C19 . 80.2(4) yes
C20 . Si1 . C14 . C15 . 80.3(4) yes
C20 . Si1 . C14 . C19 . -100.7(4) yes
F2 . Si1 . C20 . C21 . 158.9(4) yes
F2 . Si1 . C20 . C25 . -17.4(3) yes
F3 . Si1 . C20 . C21 . -24.4(4) yes
F3 . Si1 . C20 . C25 . 159.3(3) yes
C4 . Si1 . C20 . C21 . -113.5(4) yes
C4 . Si1 . C20 . C25 . 70.3(4) yes
C14 . Si1 . C20 . C21 . 67.4(4) yes
C14 . Si1 . C20 . C25 . -108.9(4) yes
Si1 . C4 . C5 . C6 . 175.1(3) yes
Si1 . C4 . C5 . H51 . -5.0 no
C9 . C4 . C5 . C6 . -1.9(5) yes
C9 . C4 . C5 . H51 . 178.0 no
Si1 . C4 . C9 . C8 . -177.0(3) yes
Si1 . C4 . C9 . H91 . 2.2 no
C5 . C4 . C9 . C8 . -0.1(5) yes
C5 . C4 . C9 . H91 . 179.1 no
C4 . C5 . C6 . C7 . 1.9(5) yes
C4 . C5 . C6 . H61 . -177.8 no
H51 . C5 . C6 . C7 . -178.0 no
H51 . C5 . C6 . H61 . 2.3 no
C5 . C6 . C7 . C8 . 0.1(5) yes
C5 . C6 . C7 . C10 . -177.9(3) yes
H61 . C6 . C7 . C8 . 179.8 no
H61 . C6 . C7 . C10 . 1.8 no
C6 . C7 . C8 . C9 . -2.0(5) yes
C6 . C7 . C8 . H81 . 179.1 no
C10 . C7 . C8 . C9 . 176.1(3) yes
C10 . C7 . C8 . H81 . -2.9 no
C6 . C7 . C10 . F11 . -131.2(4) yes
C6 . C7 . C10 . F13 . 112.7(4) yes
C6 . C7 . C10 . F12 . -9.2(6) yes
C8 . C7 . C10 . F11 . 50.8(5) yes
C8 . C7 . C10 . F13 . -65.3(5) yes
C8 . C7 . C10 . F12 . 172.8(4) yes
C7 . C8 . C9 . C4 . 2.0(5) yes
C7 . C8 . C9 . H91 . -177.2 no
H81 . C8 . C9 . C4 . -179.1 no
H81 . C8 . C9 . H91 . 1.8 no
Si1 . C14 . C15 . C16 . 177.9(3) yes
Si1 . C14 . C15 . H151 . -2.2 no
C19 . C14 . C15 . C16 . -1.2(4) yes
C19 . C14 . C15 . H151 . 178.7 no
Si1 . C14 . C19 . C18 . -177.3(3) yes
Si1 . C14 . C19 . H191 . 1.8 no
C15 . C14 . C19 . C18 . 1.7(5) yes
C15 . C14 . C19 . H191 . -179.1 no
C14 . C15 . C16 . C17 . -0.2(5) yes
C14 . C15 . C16 . H161 . -179.3 no
H151 . C15 . C16 . C17 . 179.9 no
H151 . C15 . C16 . H161 . 0.8 no
C15 . C16 . C17 . C18 . 1.1(5) yes
C15 . C16 . C17 . H171 . -178.7 no
H161 . C16 . C17 . C18 . -179.8 no
H161 . C16 . C17 . H171 . 0.5 no
C16 . C17 . C18 . C19 . -0.5(6) yes
C16 . C17 . C18 . H181 . 179.9 no
H171 . C17 . C18 . C19 . 179.2 no
H171 . C17 . C18 . H181 . -0.3 no
C17 . C18 . C19 . C14 . -0.9(5) yes
C17 . C18 . C19 . H191 . 180.0 no
H181 . C18 . C19 . C14 . 178.6 no
H181 . C18 . C19 . H191 . -0.5 no
Si1 . C20 . C21 . C22 . -175.0(3) yes
Si1 . C20 . C21 . H211 . 3.7 no
C25 . C20 . C21 . C22 . 1.5(5) yes
C25 . C20 . C21 . H211 . -179.8 no
Si1 . C20 . C25 . C24 . 176.0(3) yes
Si1 . C20 . C25 . H251 . -3.6 no
C21 . C20 . C25 . C24 . -0.5(5) yes
C21 . C20 . C25 . H251 . 179.9 no
C20 . C21 . C22 . C23 . -1.1(5) yes
C20 . C21 . C22 . H221 . 178.7 no
H211 . C21 . C22 . C23 . -179.8 no
H211 . C21 . C22 . H221 . -0.0 no
C21 . C22 . C23 . C24 . -0.4(5) yes
C21 . C22 . C23 . H231 . 179.6 no
H221 . C22 . C23 . C24 . 179.8 no
H221 . C22 . C23 . H231 . -0.2 no
C22 . C23 . C24 . C25 . 1.5(5) yes
C22 . C23 . C24 . H241 . -178.6 no
H231 . C23 . C24 . C25 . -178.5 no
H231 . C23 . C24 . H241 . 1.4 no
C23 . C24 . C25 . C20 . -1.0(5) yes
C23 . C24 . C25 . H251 . 178.6 no
H241 . C24 . C25 . C20 . 179.1 no
H241 . C24 . C25 . H251 . -1.3 no
N26 . C27 . C28 . C29 . 170.1(3) yes
N26 . C27 . C28 . H282 . -71.3 no
N26 . C27 . C28 . H281 . 49.4 no
H271 . C27 . C28 . C29 . 50.2 no
H271 . C27 . C28 . H282 . 168.7 no
H271 . C27 . C28 . H281 . -70.5 no
H272 . C27 . C28 . C29 . -68.9 no
H272 . C27 . C28 . H282 . 49.7 no
H272 . C27 . C28 . H281 . 170.4 no
C28 . C27 . N26 . C31 . 179.6(3) yes
C28 . C27 . N26 . C35 . -59.6(4) yes
C28 . C27 . N26 . C39 . 58.3(4) yes
H271 . C27 . N26 . C31 . -58.7 no
H271 . C27 . N26 . C35 . 62.0 no
H271 . C27 . N26 . C39 . 179.9 no
H272 . C27 . N26 . C31 . 57.6 no
H272 . C27 . N26 . C35 . 178.3 no
H272 . C27 . N26 . C39 . -63.8 no
C27 . C28 . C29 . C30 . 177.8(4) yes
C27 . C28 . C29 . H291 . -61.7 no
C27 . C28 . C29 . H292 . 56.0 no
H282 . C28 . C29 . C30 . 58.7 no
H282 . C28 . C29 . H291 . 179.2 no
H282 . C28 . C29 . H292 . -63.1 no
H281 . C28 . C29 . C30 . -61.3 no
H281 . C28 . C29 . H291 . 59.2 no
H281 . C28 . C29 . H292 . 176.9 no
C28 . C29 . C30 . H301 . 54.9 no
C28 . C29 . C30 . H302 . -64.0 no
C28 . C29 . C30 . H303 . 174.9 no
H291 . C29 . C30 . H301 . -65.6 no
H291 . C29 . C30 . H302 . 175.6 no
H291 . C29 . C30 . H303 . 54.4 no
H292 . C29 . C30 . H301 . 176.9 no
H292 . C29 . C30 . H302 . 58.0 no
H292 . C29 . C30 . H303 . -63.1 no
N26 . C31 . C32 . C33 . -178.4(3) yes
N26 . C31 . C32 . H321 . -58.3 no
N26 . C31 . C32 . H322 . 61.4 no
H311 . C31 . C32 . C33 . 61.4 no
H311 . C31 . C32 . H321 . -178.5 no
H311 . C31 . C32 . H322 . -58.8 no
H312 . C31 . C32 . C33 . -57.9 no
H312 . C31 . C32 . H321 . 62.1 no
H312 . C31 . C32 . H322 . -178.2 no
C32 . C31 . N26 . C35 . 61.6(4) yes
C32 . C31 . N26 . C27 . -177.7(3) yes
C32 . C31 . N26 . C39 . -56.5(4) yes
H311 . C31 . N26 . C35 . -176.6 no
H311 . C31 . N26 . C27 . -56.0 no
H311 . C31 . N26 . C39 . 65.2 no
H312 . C31 . N26 . C35 . -60.2 no
H312 . C31 . N26 . C27 . 60.5 no
H312 . C31 . N26 . C39 . -178.4 no
C31 . C32 . C33 . C34 . -177.7(4) yes
C31 . C32 . C33 . H331 . 61.8 no
C31 . C32 . C33 . H332 . -56.6 no
H321 . C32 . C33 . C34 . 61.0 no
H321 . C32 . C33 . H331 . -59.4 no
H321 . C32 . C33 . H332 . -177.8 no
H322 . C32 . C33 . C34 . -57.0 no
H322 . C32 . C33 . H331 . -177.5 no
H322 . C32 . C33 . H332 . 64.1 no
C32 . C33 . C34 . H342 . 59.9 no
C32 . C33 . C34 . H341 . -60.6 no
C32 . C33 . C34 . H343 . 179.6 no
H331 . C33 . C34 . H342 . -179.3 no
H331 . C33 . C34 . H341 . 60.1 no
H331 . C33 . C34 . H343 . -59.6 no
H332 . C33 . C34 . H342 . -60.5 no
H332 . C33 . C34 . H341 . 178.9 no
H332 . C33 . C34 . H343 . 59.2 no
N26 . C35 . C36 . C37 . 171.5(3) yes
N26 . C35 . C36 . H361 . 51.5 no
N26 . C35 . C36 . H362 . -67.9 no
H352 . C35 . C36 . C37 . -69.7 no
H352 . C35 . C36 . H361 . 170.4 no
H352 . C35 . C36 . H362 . 50.9 no
H351 . C35 . C36 . C37 . 49.6 no
H351 . C35 . C36 . H361 . -70.3 no
H351 . C35 . C36 . H362 . 170.2 no
C36 . C35 . N26 . C31 . 53.6(4) yes
C36 . C35 . N26 . C27 . -63.7(4) yes
C36 . C35 . N26 . C39 . 175.2(3) yes
H352 . C35 . N26 . C31 . -66.7 no
H352 . C35 . N26 . C27 . 176.0 no
H352 . C35 . N26 . C39 . 54.8 no
H351 . C35 . N26 . C31 . 177.5 no
H351 . C35 . N26 . C27 . 60.2 no
H351 . C35 . N26 . C39 . -60.9 no
C35 . C36 . C37 . C38 . 166.4(4) yes
C35 . C36 . C37 . H371 . 45.0 no
C35 . C36 . C37 . H372 . -72.5 no
H361 . C36 . C37 . C38 . -73.1 no
H361 . C36 . C37 . H371 . 165.5 no
H361 . C36 . C37 . H372 . 47.9 no
H362 . C36 . C37 . C38 . 45.6 no
H362 . C36 . C37 . H371 . -75.7 no
H362 . C36 . C37 . H372 . 166.7 no
C36 . C37 . C38 . H382 . 62.0 no
C36 . C37 . C38 . H381 . -56.6 no
C36 . C37 . C38 . H383 . -177.5 no
H371 . C37 . C38 . H382 . -176.2 no
H371 . C37 . C38 . H381 . 65.2 no
H371 . C37 . C38 . H383 . -55.7 no
H372 . C37 . C38 . H382 . -58.1 no
H372 . C37 . C38 . H381 . -176.8 no
H372 . C37 . C38 . H383 . 62.4 no
N26 . C39 . C40 . C41 . 164.8(3) yes
N26 . C39 . C40 . H401 . 43.6 no
N26 . C39 . C40 . H402 . -75.5 no
H392 . C39 . C40 . C41 . 44.7 no
H392 . C39 . C40 . H401 . -76.5 no
H392 . C39 . C40 . H402 . 164.3 no
H391 . C39 . C40 . C41 . -73.7 no
H391 . C39 . C40 . H401 . 165.1 no
H391 . C39 . C40 . H402 . 45.9 no
C40 . C39 . N26 . C31 . -62.1(4) yes
C40 . C39 . N26 . C35 . 176.6(3) yes
C40 . C39 . N26 . C27 . 55.6(4) yes
H392 . C39 . N26 . C31 . 59.4 no
H392 . C39 . N26 . C35 . -61.9 no
H392 . C39 . N26 . C27 . 177.1 no
H391 . C39 . N26 . C31 . 175.4 no
H391 . C39 . N26 . C35 . 54.1 no
H391 . C39 . N26 . C27 . -66.9 no
C39 . C40 . C41 . C42 . 173.9(3) yes
C39 . C40 . C41 . H411 . 52.6 no
C39 . C40 . C41 . H412 . -64.8 no
H401 . C40 . C41 . C42 . -64.2 no
H401 . C40 . C41 . H411 . 174.5 no
H401 . C40 . C41 . H412 . 57.1 no
H402 . C40 . C41 . C42 . 54.6 no
H402 . C40 . C41 . H411 . -66.7 no
H402 . C40 . C41 . H412 . 175.9 no
C40 . C41 . C42 . H422 . -58.7 no
C40 . C41 . C42 . H421 . -177.9 no
C40 . C41 . C42 . H423 . 60.5 no
H411 . C41 . C42 . H422 . 63.0 no
H411 . C41 . C42 . H421 . -56.1 no
H411 . C41 . C42 . H423 . -177.8 no
H412 . C41 . C42 . H422 . -179.7 no
H412 . C41 . C42 . H421 . 61.1 no
H412 . C41 . C42 . H423 . -60.5 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
;

# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 2 x .
1 2 0 x .
-1 1 1 x .
1 1 1 x .
0 1 3 x .
1 1 0 x .
_chemical_name_systematic        
'Tetrabutylammonium difluorodiphenyl[(4-trifluoromethyl)phenyl]silicate'
_chemical_name_common            
'Butan-1-aminium, N,N,N-tributyl, (TB-5-11)-difluorodiphenyl[(4-trifluoromethyl)phenyl]silicate(1-)'
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2312705'
loop_
_audit_author_name
_audit_author_address
'Jan Cejka'
;UCT Prague
Czech Republic
;
_audit_update_record             
;
2023-12-07 deposited with the CCDC.	2024-07-04 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                   9.4251(3)
_cell_length_b                   20.4233(7)
_cell_length_c                   18.7305(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.3146(17)
_cell_angle_gamma                90
_cell_volume                     3508.6(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,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'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 '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            4

# Given Formula = C38 H55 F2 N1 O2 Si1 
# Dc =      1.18 Fooo =   1352.00 Mu =      9.35 M =    623.94
# Found Formula = C36 H55 F2 N1 O2 Si1 
# Dc =      1.14 FOOO =   1304.00 Mu =      9.14 M =    599.92

_chemical_formula_sum            'C36 H55 F2 N1 O2 Si1'
_chemical_formula_moiety         'C36 H55 F2 N1 O2 Si1'
_chemical_compound_source        .
_chemical_formula_weight         599.92


_cell_measurement_reflns_used    9072
_cell_measurement_theta_min      4.33
_cell_measurement_theta_max      74.51
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.074
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_max          0.544

_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    0.914

# Sheldrick geometric approximatio 0.85 0.93 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Bruker Kappa Apex4'
_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       'Apex4 (Bruker AXS, 2019)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'


_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      180
_diffrn_reflns_number            55289
_diffrn_reflns_av_unetI/netI     0.142
_reflns_number_total             6424
_diffrn_reflns_av_R_equivalents  0.078
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6424 
# Theoretical number of reflections is about 12851 


_diffrn_reflns_theta_min         3.250
_diffrn_reflns_theta_max         68.243
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        68.243
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -11
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              24
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   3.91
_oxford_diffrn_Wilson_scale      72.82

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

_refine_diff_density_min         -0.71
_refine_diff_density_max         1.02


# 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     379
_refine_ls_number_reflns         6424
_refine_ls_R_factor_ref          0.0915
_refine_ls_wR_factor_ref         0.2311
_refine_ls_goodness_of_fit_ref   1.0002
_refine_ls_shift/su_max          0.0003488
_refine_ls_shift/su_mean         0.0000212


# Computed with I/sigma = -10 
_reflns_number_all               6424
_refine_ls_R_factor_all          0.0915
_refine_ls_wR_factor_all         0.2311

# Computed with I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5119
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_gt          0.2223


_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) + ( 0.11P)² + 4.31P] 
 ,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 0.36132(10) 0.69226(5) 0.37205(4) 0.0496 1.0000 Uani . . . . . .
F2 F 0.2704(2) 0.68661(10) 0.44259(9) 0.0546 1.0000 Uani . . . . . .
F3 F 0.4472(2) 0.69656(11) 0.30003(9) 0.0609 1.0000 Uani . . . . . .
C4 C 0.5259(3) 0.64808(16) 0.42918(15) 0.0445 1.0000 Uani . . . . . .
C5 C 0.6665(4) 0.65634(16) 0.41658(16) 0.0476 1.0000 Uani . . . . . .
C6 C 0.7859(3) 0.62310(16) 0.45479(17) 0.0459 1.0000 Uani . . . . . .
C7 C 0.7702(3) 0.57806(14) 0.50808(16) 0.0410 1.0000 Uani . . . . . .
C8 C 0.6352(3) 0.56851(15) 0.52307(15) 0.0420 1.0000 Uani . . . . . .
C9 C 0.5162(3) 0.60411(15) 0.48465(15) 0.0424 1.0000 Uani . . . . . .
C11 C 0.8806(4) 0.49016(18) 0.5852(2) 0.0614 1.0000 Uani . . . . . .
C12 C 0.3620(4) 0.78563(19) 0.37898(18) 0.0544 1.0000 Uani . . . . . .
C13 C 0.4767(4) 0.8224(2) 0.3651(2) 0.0635 1.0000 Uani . . . . . .
C14 C 0.4855(5) 0.8890(2) 0.3743(2) 0.0729 1.0000 Uani . . . . . .
C15 C 0.3762(6) 0.9226(2) 0.3949(2) 0.0801 1.0000 Uani . . . . . .
C16 C 0.2552(6) 0.8889(2) 0.4055(3) 0.0910 1.0000 Uani . . . . . .
C17 C 0.2522(5) 0.8211(2) 0.3985(2) 0.0740 1.0000 Uani . . . . . .
C19 C 0.5087(9) 1.0227(3) 0.4094(4) 0.1228 1.0000 Uani . . . . . .
C20 C 0.2020(4) 0.64595(18) 0.31022(17) 0.0552 1.0000 Uani . . . . . .
C21 C 0.0578(4) 0.65339(19) 0.3163(2) 0.0603 1.0000 Uani . . . . . .
C22 C -0.0579(5) 0.6206(2) 0.2707(2) 0.0755 1.0000 Uani . . . . . .
C23 C -0.0343(6) 0.5762(3) 0.2187(3) 0.0840 1.0000 Uani . . . . . .
C24 C 0.1068(6) 0.5672(2) 0.2122(2) 0.0812 1.0000 Uani . . . . . .
C25 C 0.2220(5) 0.60188(19) 0.25594(19) 0.0633 1.0000 Uani . . . . . .
C27 C 0.0814(3) 0.78891(17) 0.18677(16) 0.0450 1.0000 Uani . . . . . .
C28 C -0.0515(3) 0.83304(18) 0.17662(18) 0.0522 1.0000 Uani . . . . . .
C29 C -0.1272(4) 0.8242(2) 0.2391(2) 0.0615 1.0000 Uani . . . . . .
C30 C -0.2573(5) 0.8691(2) 0.2328(3) 0.0787 1.0000 Uani . . . . . .
C31 C 0.0689(3) 0.76010(19) 0.05526(16) 0.0520 1.0000 Uani . . . . . .
C32 C 0.0352(4) 0.6879(2) 0.0573(2) 0.0589 1.0000 Uani . . . . . .
C33 C -0.0743(4) 0.6664(2) -0.0124(2) 0.0723 1.0000 Uani . . . . . .
C34 C -0.1055(6) 0.5934(3) -0.0129(3) 0.1005 1.0000 Uani . . . . . .
C35 C 0.3002(3) 0.75028(16) 0.15288(16) 0.0441 1.0000 Uani . . . . . .
C36 C 0.4012(3) 0.74541(19) 0.10065(18) 0.0536 1.0000 Uani . . . . . .
C37 C 0.5355(4) 0.7069(2) 0.1367(2) 0.0574 1.0000 Uani . . . . . .
C38 C 0.6407(4) 0.7011(2) 0.0869(2) 0.0753 1.0000 Uani . . . . . .
C39 C 0.1985(3) 0.85940(17) 0.10668(17) 0.0486 1.0000 Uani . . . . . .
C40 C 0.2902(4) 0.89770(18) 0.16864(19) 0.0558 1.0000 Uani . . . . . .
C41 C 0.3160(4) 0.96666(19) 0.1435(2) 0.0646 1.0000 Uani . . . . . .
C42 C 0.4049(5) 1.0078(2) 0.2035(3) 0.0818 1.0000 Uani . . . . . .
O10 O 0.8950(2) 0.54555(11) 0.54126(13) 0.0524 1.0000 Uani . . . . . .
O18 O 0.3738(5) 0.98822(18) 0.4052(2) 0.1167 1.0000 Uani . . . . . .
N26 N 0.1623(2) 0.78981(13) 0.12518(13) 0.0426 1.0000 Uani . . . . . .
H61 H 0.3509 0.7709 0.1981 0.0514 1.0000 Uiso R . . . . .
H62 H 0.2702 0.7071 0.1650 0.0529 1.0000 Uiso R . . . . .
H71 H 0.6801 0.6850 0.3796 0.0551 1.0000 Uiso R . . . . .
H91 H 0.4263 0.5963 0.4958 0.0481 1.0000 Uiso R . . . . .
H111 H 0.6214 0.5367 0.5582 0.0490 1.0000 Uiso R . . . . .
H121 H 0.8782 0.6308 0.4450 0.0522 1.0000 Uiso R . . . . .
H131 H 0.4281 0.7882 0.0886 0.0641 1.0000 Uiso R . . . . .
H132 H 0.3554 0.7226 0.0553 0.0648 1.0000 Uiso R . . . . .
H141 H 0.2524 0.8550 0.0685 0.0567 1.0000 Uiso R . . . . .
H142 H 0.1082 0.8814 0.0860 0.0570 1.0000 Uiso R . . . . .
H151 H -0.0238 0.7837 0.0453 0.0614 1.0000 Uiso R . . . . .
H152 H 0.1182 0.7684 0.0162 0.0617 1.0000 Uiso R . . . . .
H161 H 0.1503 0.8002 0.2316 0.0545 1.0000 Uiso R . . . . .
H162 H 0.0541 0.7445 0.1921 0.0540 1.0000 Uiso R . . . . .
H171 H 0.5846 0.7274 0.1832 0.0682 1.0000 Uiso R . . . . .
H172 H 0.5053 0.6623 0.1448 0.0680 1.0000 Uiso R . . . . .
H181 H 0.2419 0.9016 0.2094 0.0642 1.0000 Uiso R . . . . .
H182 H 0.3826 0.8759 0.1859 0.0648 1.0000 Uiso R . . . . .
H191 H -0.1196 0.8220 0.1320 0.0620 1.0000 Uiso R . . . . .
H192 H -0.0257 0.8790 0.1758 0.0631 1.0000 Uiso R . . . . .
H211 H -0.0588 0.8349 0.2840 0.0711 1.0000 Uiso R . . . . .
H212 H -0.1550 0.7792 0.2429 0.0713 1.0000 Uiso R . . . . .
H231 H -0.0034 0.6785 0.0993 0.0688 1.0000 Uiso R . . . . .
H232 H 0.1209 0.6621 0.0620 0.0691 1.0000 Uiso R . . . . .
H241 H 0.0421 0.6820 0.3530 0.0699 1.0000 Uiso R . . . . .
H251 H 0.9775 0.4709 0.6023 0.0916 1.0000 Uiso R . . . . .
H252 H 0.8447 0.5036 0.6277 0.0916 1.0000 Uiso R . . . . .
H253 H 0.8152 0.4577 0.5551 0.0920 1.0000 Uiso R . . . . .
H271 H 0.7281 0.6801 0.1129 0.1143 1.0000 Uiso R . . . . .
H272 H 0.5930 0.6760 0.0438 0.1152 1.0000 Uiso R . . . . .
H273 H 0.6623 0.7446 0.0725 0.1152 1.0000 Uiso R . . . . .
H281 H 0.5518 0.8002 0.3491 0.0730 1.0000 Uiso R . . . . .
H291 H 0.3651 0.9632 0.1029 0.0775 1.0000 Uiso R . . . . .
H292 H 0.2215 0.9880 0.1279 0.0775 1.0000 Uiso R . . . . .
H301 H 0.3165 0.5961 0.2495 0.0722 1.0000 Uiso R . . . . .
H311 H -0.1535 0.6294 0.2746 0.0884 1.0000 Uiso R . . . . .
H321 H -0.1110 0.5522 0.1867 0.0981 1.0000 Uiso R . . . . .
H331 H -0.1606 0.6913 -0.0168 0.0844 1.0000 Uiso R . . . . .
H332 H -0.0381 0.6779 -0.0545 0.0855 1.0000 Uiso R . . . . .
H341 H 0.1727 0.7972 0.4073 0.0875 1.0000 Uiso R . . . . .
H351 H 0.1265 0.5381 0.1767 0.0953 1.0000 Uiso R . . . . .
H361 H 0.5668 0.9111 0.3663 0.0823 1.0000 Uiso R . . . . .
H371 H 0.3624 1.0100 0.2454 0.1225 1.0000 Uiso R . . . . .
H372 H 0.4162 1.0512 0.1877 0.1220 1.0000 Uiso R . . . . .
H373 H 0.5006 0.9897 0.2185 0.1222 1.0000 Uiso R . . . . .
H381 H -0.2230 0.9129 0.2346 0.1181 1.0000 Uiso R . . . . .
H382 H -0.3011 0.8614 0.2736 0.1178 1.0000 Uiso R . . . . .
H383 H -0.3257 0.8619 0.1869 0.1180 1.0000 Uiso R . . . . .
H401 H -0.1514 0.5819 0.0272 0.1528 1.0000 Uiso R . . . . .
H402 H -0.1691 0.5816 -0.0595 0.1529 1.0000 Uiso R . . . . .
H403 H -0.0142 0.5701 -0.0067 0.1528 1.0000 Uiso R . . . . .
H411 H 0.1782 0.9114 0.4188 0.1012 1.0000 Uiso R . . . . .
H421 H 0.4959 1.0693 0.4215 0.1839 1.0000 Uiso R . . . . .
H422 H 0.5869 1.0022 0.4471 0.1847 1.0000 Uiso R . . . . .
H423 H 0.5390 1.0214 0.3622 0.1838 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.12648(10)
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 . 1.7365(18) yes
Si1 . F3 . 1.7277(19) yes
Si1 . C4 . 1.898(3) yes
Si1 . C12 . 1.911(4) yes
Si1 . C20 . 1.921(4) yes
C4 . C5 . 1.409(4) yes
C4 . C9 . 1.392(4) yes
C5 . C6 . 1.367(4) yes
C5 . H71 . 0.937 no
C6 . C7 . 1.390(4) yes
C6 . H121 . 0.941 no
C7 . C8 . 1.379(4) yes
C7 . O10 . 1.369(4) yes
C8 . C9 . 1.390(4) yes
C8 . H111 . 0.954 no
C9 . H91 . 0.932 no
C11 . O10 . 1.424(4) yes
C11 . H251 . 0.978 no
C11 . H252 . 0.973 no
C11 . H253 . 0.989 no
C12 . C13 . 1.389(5) yes
C12 . C17 . 1.381(5) yes
C13 . C14 . 1.371(6) yes
C13 . H281 . 0.945 no
C14 . C15 . 1.364(6) yes
C14 . H361 . 0.932 no
C15 . C16 . 1.385(7) yes
C15 . O18 . 1.356(6) yes
C16 . C17 . 1.389(7) yes
C16 . H411 . 0.940 no
C17 . H341 . 0.940 no
C19 . O18 . 1.439(8) yes
C19 . H421 . 0.992 no
C19 . H422 . 0.988 no
C19 . H423 . 0.990 no
C20 . C21 . 1.398(5) yes
C20 . C25 . 1.403(5) yes
C21 . C22 . 1.391(6) yes
C21 . H241 . 0.939 no
C22 . C23 . 1.388(7) yes
C22 . H311 . 0.937 no
C23 . C24 . 1.375(7) yes
C23 . H321 . 0.960 no
C24 . C25 . 1.395(6) yes
C24 . H351 . 0.941 no
C25 . H301 . 0.933 no
C27 . C28 . 1.519(4) yes
C27 . N26 . 1.522(3) yes
C27 . H161 . 0.963 no
C27 . H162 . 0.954 no
C28 . C29 . 1.515(4) yes
C28 . H191 . 0.957 no
C28 . H192 . 0.970 no
C29 . C30 . 1.515(5) yes
C29 . H211 . 0.959 no
C29 . H212 . 0.963 no
C30 . H381 . 0.948 no
C30 . H382 . 0.961 no
C30 . H383 . 0.960 no
C31 . C32 . 1.511(5) yes
C31 . N26 . 1.525(4) yes
C31 . H151 . 0.978 no
C31 . H152 . 0.968 no
C32 . C33 . 1.530(5) yes
C32 . H231 . 0.959 no
C32 . H232 . 0.950 no
C33 . C34 . 1.520(7) yes
C33 . H331 . 0.947 no
C33 . H332 . 0.958 no
C34 . H401 . 0.979 no
C34 . H402 . 0.969 no
C34 . H403 . 0.966 no
C35 . C36 . 1.517(4) yes
C35 . N26 . 1.516(3) yes
C35 . H61 . 0.969 no
C35 . H62 . 0.969 no
C36 . C37 . 1.511(4) yes
C36 . H131 . 0.951 no
C36 . H132 . 0.978 no
C37 . C38 . 1.514(5) yes
C37 . H171 . 0.981 no
C37 . H172 . 0.978 no
C38 . H271 . 0.956 no
C38 . H272 . 0.975 no
C38 . H273 . 0.964 no
C39 . C40 . 1.498(5) yes
C39 . N26 . 1.520(4) yes
C39 . H141 . 0.971 no
C39 . H142 . 0.962 no
C40 . C41 . 1.522(5) yes
C40 . H181 . 0.978 no
C40 . H182 . 0.965 no
C41 . C42 . 1.495(6) yes
C41 . H291 . 0.980 no
C41 . H292 . 0.974 no
C42 . H371 . 0.962 no
C42 . H372 . 0.949 no
C42 . H373 . 0.955 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 . 178.14(11) yes
F2 . Si1 . C4 . 91.27(11) yes
F3 . Si1 . C4 . 89.73(11) yes
F2 . Si1 . C12 . 90.54(12) yes
F3 . Si1 . C12 . 90.42(13) yes
C4 . Si1 . C12 . 116.51(15) yes
F2 . Si1 . C20 . 88.38(12) yes
F3 . Si1 . C20 . 89.77(13) yes
C4 . Si1 . C20 . 122.00(15) yes
C12 . Si1 . C20 . 121.49(15) yes
Si1 . C4 . C5 . 121.8(2) yes
Si1 . C4 . C9 . 122.8(2) yes
C5 . C4 . C9 . 115.4(3) yes
C4 . C5 . C6 . 123.1(3) yes
C4 . C5 . H71 . 119.5 no
C6 . C5 . H71 . 117.4 no
C5 . C6 . C7 . 119.6(3) yes
C5 . C6 . H121 . 120.1 no
C7 . C6 . H121 . 120.3 no
C6 . C7 . C8 . 119.7(3) yes
C6 . C7 . O10 . 115.1(3) yes
C8 . C7 . O10 . 125.2(3) yes
C7 . C8 . C9 . 119.5(3) yes
C7 . C8 . H111 . 121.0 no
C9 . C8 . H111 . 119.4 no
C4 . C9 . C8 . 122.7(3) yes
C4 . C9 . H91 . 119.8 no
C8 . C9 . H91 . 117.5 no
O10 . C11 . H251 . 107.6 no
O10 . C11 . H252 . 110.2 no
H251 . C11 . H252 . 108.6 no
O10 . C11 . H253 . 109.5 no
H251 . C11 . H253 . 109.2 no
H252 . C11 . H253 . 111.5 no
Si1 . C12 . C13 . 121.2(3) yes
Si1 . C12 . C17 . 123.4(3) yes
C13 . C12 . C17 . 115.4(4) yes
C12 . C13 . C14 . 122.7(4) yes
C12 . C13 . H281 . 118.2 no
C14 . C13 . H281 . 119.1 no
C13 . C14 . C15 . 120.5(4) yes
C13 . C14 . H361 . 119.3 no
C15 . C14 . H361 . 120.3 no
C14 . C15 . C16 . 119.4(4) yes
C14 . C15 . O18 . 125.2(5) yes
C16 . C15 . O18 . 115.5(5) yes
C15 . C16 . C17 . 118.8(4) yes
C15 . C16 . H411 . 120.4 no
C17 . C16 . H411 . 120.8 no
C16 . C17 . C12 . 123.2(4) yes
C16 . C17 . H341 . 120.1 no
C12 . C17 . H341 . 116.7 no
O18 . C19 . H421 . 109.3 no
O18 . C19 . H422 . 109.6 no
H421 . C19 . H422 . 110.8 no
O18 . C19 . H423 . 111.7 no
H421 . C19 . H423 . 107.6 no
H422 . C19 . H423 . 107.8 no
Si1 . C20 . C21 . 122.5(3) yes
Si1 . C20 . C25 . 122.4(3) yes
C21 . C20 . C25 . 115.1(4) yes
C20 . C21 . C22 . 122.5(4) yes
C20 . C21 . H241 . 116.5 no
C22 . C21 . H241 . 121.0 no
C21 . C22 . C23 . 121.0(4) yes
C21 . C22 . H311 . 119.5 no
C23 . C22 . H311 . 119.5 no
C22 . C23 . C24 . 117.7(5) yes
C22 . C23 . H321 . 123.5 no
C24 . C23 . H321 . 118.8 no
C23 . C24 . C25 . 121.2(4) yes
C23 . C24 . H351 . 120.0 no
C25 . C24 . H351 . 118.8 no
C20 . C25 . C24 . 122.4(4) yes
C20 . C25 . H301 . 117.7 no
C24 . C25 . H301 . 119.9 no
C28 . C27 . N26 . 116.1(2) yes
C28 . C27 . H161 . 109.8 no
N26 . C27 . H161 . 107.6 no
C28 . C27 . H162 . 110.0 no
N26 . C27 . H162 . 106.6 no
H161 . C27 . H162 . 106.3 no
C27 . C28 . C29 . 110.7(3) yes
C27 . C28 . H191 . 109.7 no
C29 . C28 . H191 . 107.9 no
C27 . C28 . H192 . 111.9 no
C29 . C28 . H192 . 107.0 no
H191 . C28 . H192 . 109.5 no
C28 . C29 . C30 . 112.6(3) yes
C28 . C29 . H211 . 108.0 no
C30 . C29 . H211 . 107.3 no
C28 . C29 . H212 . 110.9 no
C30 . C29 . H212 . 110.8 no
H211 . C29 . H212 . 107.0 no
C29 . C30 . H381 . 107.8 no
C29 . C30 . H382 . 109.1 no
H381 . C30 . H382 . 109.4 no
C29 . C30 . H383 . 109.9 no
H381 . C30 . H383 . 109.2 no
H382 . C30 . H383 . 111.4 no
C32 . C31 . N26 . 116.7(3) yes
C32 . C31 . H151 . 107.6 no
N26 . C31 . H151 . 106.3 no
C32 . C31 . H152 . 109.3 no
N26 . C31 . H152 . 107.3 no
H151 . C31 . H152 . 109.4 no
C31 . C32 . C33 . 111.3(3) yes
C31 . C32 . H231 . 109.7 no
C33 . C32 . H231 . 109.4 no
C31 . C32 . H232 . 111.3 no
C33 . C32 . H232 . 108.2 no
H231 . C32 . H232 . 106.8 no
C32 . C33 . C34 . 112.2(4) yes
C32 . C33 . H331 . 108.5 no
C34 . C33 . H331 . 111.5 no
C32 . C33 . H332 . 109.5 no
C34 . C33 . H332 . 109.9 no
H331 . C33 . H332 . 104.9 no
C33 . C34 . H401 . 110.4 no
C33 . C34 . H402 . 109.1 no
H401 . C34 . H402 . 110.0 no
C33 . C34 . H403 . 108.5 no
H401 . C34 . H403 . 109.2 no
H402 . C34 . H403 . 109.6 no
C36 . C35 . N26 . 115.5(2) yes
C36 . C35 . H61 . 109.6 no
N26 . C35 . H61 . 106.2 no
C36 . C35 . H62 . 110.6 no
N26 . C35 . H62 . 107.0 no
H61 . C35 . H62 . 107.7 no
C35 . C36 . C37 . 109.4(3) yes
C35 . C36 . H131 . 109.5 no
C37 . C36 . H131 . 110.0 no
C35 . C36 . H132 . 112.0 no
C37 . C36 . H132 . 107.3 no
H131 . C36 . H132 . 108.7 no
C36 . C37 . C38 . 111.5(3) yes
C36 . C37 . H171 . 110.5 no
C38 . C37 . H171 . 109.8 no
C36 . C37 . H172 . 108.1 no
C38 . C37 . H172 . 106.1 no
H171 . C37 . H172 . 110.8 no
C37 . C38 . H271 . 109.4 no
C37 . C38 . H272 . 108.0 no
H271 . C38 . H272 . 111.4 no
C37 . C38 . H273 . 108.1 no
H271 . C38 . H273 . 110.1 no
H272 . C38 . H273 . 109.8 no
C40 . C39 . N26 . 115.6(2) yes
C40 . C39 . H141 . 108.2 no
N26 . C39 . H141 . 105.3 no
C40 . C39 . H142 . 111.5 no
N26 . C39 . H142 . 107.8 no
H141 . C39 . H142 . 108.1 no
C39 . C40 . C41 . 110.4(3) yes
C39 . C40 . H181 . 110.9 no
C41 . C40 . H181 . 107.6 no
C39 . C40 . H182 . 109.5 no
C41 . C40 . H182 . 109.5 no
H181 . C40 . H182 . 108.8 no
C40 . C41 . C42 . 112.9(3) yes
C40 . C41 . H291 . 108.1 no
C42 . C41 . H291 . 110.0 no
C40 . C41 . H292 . 107.8 no
C42 . C41 . H292 . 106.9 no
H291 . C41 . H292 . 111.2 no
C41 . C42 . H371 . 111.9 no
C41 . C42 . H372 . 112.0 no
H371 . C42 . H372 . 108.0 no
C41 . C42 . H373 . 109.4 no
H371 . C42 . H373 . 108.7 no
H372 . C42 . H373 . 106.6 no
C11 . O10 . C7 . 117.5(2) yes
C19 . O18 . C15 . 116.6(5) yes
C31 . N26 . C27 . 110.8(2) yes
C31 . N26 . C39 . 106.9(2) yes
C27 . N26 . C39 . 111.2(2) yes
C31 . N26 . C35 . 111.2(2) yes
C27 . N26 . C35 . 105.9(2) yes
C39 . N26 . C35 . 110.9(2) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C39 . H142 . O10 4_464 171 0.96 2.49 3.440(6) yes
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 . -155.3(6) yes
F2 . Si1 . C4 . C9 . 26.6(7) yes
F3 . Si1 . C4 . C5 . 26.2(7) yes
F3 . Si1 . C4 . C9 . -151.9(6) yes
C12 . Si1 . C4 . C5 . -64.1(7) yes
C12 . Si1 . C4 . C9 . 117.8(7) yes
C20 . Si1 . C4 . C5 . 115.8(7) yes
C20 . Si1 . C4 . C9 . -62.3(7) yes
F2 . Si1 . C12 . C13 . 146.7(8) yes
F2 . Si1 . C12 . C17 . -32.6(9) yes
F3 . Si1 . C12 . C13 . -34.9(8) yes
F3 . Si1 . C12 . C17 . 145.8(9) yes
C4 . Si1 . C12 . C13 . 55.0(9) yes
C4 . Si1 . C12 . C17 . -124.3(8) yes
C20 . Si1 . C12 . C13 . -124.9(8) yes
C20 . Si1 . C12 . C17 . 55.9(10) yes
F2 . Si1 . C20 . C21 . 34.0(7) yes
F2 . Si1 . C20 . C25 . -145.6(7) yes
F3 . Si1 . C20 . C21 . -146.0(7) yes
F3 . Si1 . C20 . C25 . 34.4(7) yes
C4 . Si1 . C20 . C21 . 124.5(6) yes
C4 . Si1 . C20 . C25 . -55.1(8) yes
C12 . Si1 . C20 . C21 . -55.6(8) yes
C12 . Si1 . C20 . C25 . 124.8(7) yes
Si1 . C4 . C5 . C6 . -177.2(5) yes
Si1 . C4 . C5 . H71 . 1.1 no
C9 . C4 . C5 . C6 . 1.0(8) yes
C9 . C4 . C5 . H71 . 179.4 no
Si1 . C4 . C9 . C8 . 175.5(4) yes
Si1 . C4 . C9 . H91 . -1.7 no
C5 . C4 . C9 . C8 . -2.7(8) yes
C5 . C4 . C9 . H91 . -179.9 no
C4 . C5 . C6 . C7 . 1.0(8) yes
C4 . C5 . C6 . H121 . -178.9 no
H71 . C5 . C6 . C7 . -177.3 no
H71 . C5 . C6 . H121 . 2.7 no
C5 . C6 . C7 . C8 . -1.5(8) yes
C5 . C6 . C7 . O10 . 177.6(5) yes
H121 . C6 . C7 . C8 . 178.4 no
H121 . C6 . C7 . O10 . -2.4 no
C6 . C7 . C8 . C9 . -0.0(8) yes
C6 . C7 . C8 . H111 . 177.8 no
O10 . C7 . C8 . C9 . -179.1(4) yes
O10 . C7 . C8 . H111 . -1.3 no
C6 . C7 . O10 . C11 . -167.8(5) yes
C8 . C7 . O10 . C11 . 11.3(7) yes
C7 . C8 . C9 . C4 . 2.2(8) yes
C7 . C8 . C9 . H91 . 179.5 no
H111 . C8 . C9 . C4 . -175.6 no
H111 . C8 . C9 . H91 . 1.7 no
H251 . C11 . O10 . C7 . 176.5 no
H252 . C11 . O10 . C7 . -65.2 no
H253 . C11 . O10 . C7 . 57.9 no
Si1 . C12 . C13 . C14 . -175.5(6) yes
Si1 . C12 . C13 . H281 . 3.9 no
C17 . C12 . C13 . C14 . 3.8(11) yes
C17 . C12 . C13 . H281 . -176.7 no
Si1 . C12 . C17 . C16 . 178.1(7) yes
Si1 . C12 . C17 . H341 . -1.7 no
C13 . C12 . C17 . C16 . -1.2(12) yes
C13 . C12 . C17 . H341 . 179.0 no
C12 . C13 . C14 . C15 . -2.9(12) yes
C12 . C13 . C14 . H361 . 177.2 no
H281 . C13 . C14 . C15 . 177.6 no
H281 . C13 . C14 . H361 . -2.2 no
C13 . C14 . C15 . C16 . -0.8(13) yes
C13 . C14 . C15 . O18 . -179.7(8) yes
H361 . C14 . C15 . C16 . 179.0 no
H361 . C14 . C15 . O18 . 0.1 no
C14 . C15 . C16 . C17 . 3.3(15) yes
C14 . C15 . C16 . H411 . -178.9 no
O18 . C15 . C16 . C17 . -177.7(9) yes
O18 . C15 . C16 . H411 . 0.1 no
C14 . C15 . O18 . C19 . -13.4(14) yes
C16 . C15 . O18 . C19 . 167.7(10) yes
C15 . C16 . C17 . C12 . -2.2(15) yes
C15 . C16 . C17 . H341 . 177.5 no
H411 . C16 . C17 . C12 . 179.9 no
H411 . C16 . C17 . H341 . -0.3 no
H421 . C19 . O18 . C15 . -174.9 no
H422 . C19 . O18 . C15 . -53.3 no
H423 . C19 . O18 . C15 . 66.1 no
Si1 . C20 . C21 . C22 . 179.0(5) yes
Si1 . C20 . C21 . H241 . -1.0 no
C25 . C20 . C21 . C22 . -1.4(9) yes
C25 . C20 . C21 . H241 . 178.7 no
Si1 . C20 . C25 . C24 . 178.5(5) yes
Si1 . C20 . C25 . H301 . -1.5 no
C21 . C20 . C25 . C24 . -1.1(9) yes
C21 . C20 . C25 . H301 . 178.9 no
C20 . C21 . C22 . C23 . 3.0(10) yes
C20 . C21 . C22 . H311 . -175.7 no
H241 . C21 . C22 . C23 . -177.1 no
H241 . C21 . C22 . H311 . 4.2 no
C21 . C22 . C23 . C24 . -1.9(11) yes
C21 . C22 . C23 . H321 . 179.1 no
H311 . C22 . C23 . C24 . 176.7 no
H311 . C22 . C23 . H321 . -2.2 no
C22 . C23 . C24 . C25 . -0.5(11) yes
C22 . C23 . C24 . H351 . -178.7 no
H321 . C23 . C24 . C25 . 178.5 no
H321 . C23 . C24 . H351 . 0.3 no
C23 . C24 . C25 . C20 . 2.1(10) yes
C23 . C24 . C25 . H301 . -177.9 no
H351 . C24 . C25 . C20 . -179.7 no
H351 . C24 . C25 . H301 . 0.3 no
N26 . C27 . C28 . C29 . 176.3(7) yes
N26 . C27 . C28 . H191 . 57.3 no
N26 . C27 . C28 . H192 . -64.5 no
H161 . C27 . C28 . C29 . -61.4 no
H161 . C27 . C28 . H191 . 179.6 no
H161 . C27 . C28 . H192 . 57.8 no
H162 . C27 . C28 . C29 . 55.2 no
H162 . C27 . C28 . H191 . -63.8 no
H162 . C27 . C28 . H192 . 174.4 no
C28 . C27 . N26 . C31 . -67.3(8) yes
C28 . C27 . N26 . C39 . 51.5(8) yes
C28 . C27 . N26 . C35 . 172.0(6) yes
H161 . C27 . N26 . C31 . 169.3 no
H161 . C27 . N26 . C39 . -71.9 no
H161 . C27 . N26 . C35 . 48.6 no
H162 . C27 . N26 . C31 . 55.6 no
H162 . C27 . N26 . C39 . 174.5 no
H162 . C27 . N26 . C35 . -65.0 no
C27 . C28 . C29 . C30 . 177.8(8) yes
C27 . C28 . C29 . H211 . 59.5 no
C27 . C28 . C29 . H212 . -57.4 no
H191 . C28 . C29 . C30 . -62.1 no
H191 . C28 . C29 . H211 . 179.6 no
H191 . C28 . C29 . H212 . 62.7 no
H192 . C28 . C29 . C30 . 55.6 no
H192 . C28 . C29 . H211 . -62.6 no
H192 . C28 . C29 . H212 . -179.6 no
C28 . C29 . C30 . H381 . -61.4 no
C28 . C29 . C30 . H382 . 179.9 no
C28 . C29 . C30 . H383 . 57.5 no
H211 . C29 . C30 . H381 . 57.3 no
H211 . C29 . C30 . H382 . -61.5 no
H211 . C29 . C30 . H383 . 176.1 no
H212 . C29 . C30 . H381 . 173.8 no
H212 . C29 . C30 . H382 . 55.1 no
H212 . C29 . C30 . H383 . -67.3 no
N26 . C31 . C32 . C33 . 172.8(5) yes
N26 . C31 . C32 . H231 . 51.5 no
N26 . C31 . C32 . H232 . -66.5 no
H151 . C31 . C32 . C33 . 53.4 no
H151 . C31 . C32 . H231 . -67.9 no
H151 . C31 . C32 . H232 . 174.1 no
H152 . C31 . C32 . C33 . -65.3 no
H152 . C31 . C32 . H231 . 173.5 no
H152 . C31 . C32 . H232 . 55.5 no
C32 . C31 . N26 . C27 . -66.3(7) yes
C32 . C31 . N26 . C39 . 172.3(5) yes
C32 . C31 . N26 . C35 . 51.2(6) yes
H151 . C31 . N26 . C27 . 53.7 no
H151 . C31 . N26 . C39 . -67.6 no
H151 . C31 . N26 . C35 . 171.2 no
H152 . C31 . N26 . C27 . 170.7 no
H152 . C31 . N26 . C39 . 49.4 no
H152 . C31 . N26 . C35 . -71.8 no
C31 . C32 . C33 . C34 . 177.8(6) yes
C31 . C32 . C33 . H331 . -58.5 no
C31 . C32 . C33 . H332 . 55.4 no
H231 . C32 . C33 . C34 . -60.8 no
H231 . C32 . C33 . H331 . 62.9 no
H231 . C32 . C33 . H332 . 176.9 no
H232 . C32 . C33 . C34 . 55.2 no
H232 . C32 . C33 . H331 . 178.9 no
H232 . C32 . C33 . H332 . -67.1 no
C32 . C33 . C34 . H401 . 63.5 no
C32 . C33 . C34 . H402 . -175.6 no
C32 . C33 . C34 . H403 . -56.2 no
H331 . C33 . C34 . H401 . -58.5 no
H331 . C33 . C34 . H402 . 62.5 no
H331 . C33 . C34 . H403 . -178.1 no
H332 . C33 . C34 . H401 . -174.4 no
H332 . C33 . C34 . H402 . -53.5 no
H332 . C33 . C34 . H403 . 65.9 no
N26 . C35 . C36 . C37 . 177.9(6) yes
N26 . C35 . C36 . H131 . 57.4 no
N26 . C35 . C36 . H132 . -63.3 no
H61 . C35 . C36 . C37 . 58.0 no
H61 . C35 . C36 . H131 . -62.5 no
H61 . C35 . C36 . H132 . 176.8 no
H62 . C35 . C36 . C37 . -60.5 no
H62 . C35 . C36 . H131 . 178.9 no
H62 . C35 . C36 . H132 . 58.3 no
C36 . C35 . N26 . C31 . 60.7(7) yes
C36 . C35 . N26 . C27 . -178.8(6) yes
C36 . C35 . N26 . C39 . -58.1(8) yes
H61 . C35 . N26 . C31 . -177.5 no
H61 . C35 . N26 . C27 . -57.1 no
H61 . C35 . N26 . C39 . 63.6 no
H62 . C35 . N26 . C31 . -62.7 no
H62 . C35 . N26 . C27 . 57.7 no
H62 . C35 . N26 . C39 . 178.4 no
C35 . C36 . C37 . C38 . -179.5(7) yes
C35 . C36 . C37 . H171 . -57.2 no
C35 . C36 . C37 . H172 . 64.2 no
H131 . C36 . C37 . C38 . -59.3 no
H131 . C36 . C37 . H171 . 63.1 no
H131 . C36 . C37 . H172 . -175.5 no
H132 . C36 . C37 . C38 . 58.8 no
H132 . C36 . C37 . H171 . -178.8 no
H132 . C36 . C37 . H172 . -57.5 no
C36 . C37 . C38 . H271 . 174.7 no
C36 . C37 . C38 . H272 . -63.9 no
C36 . C37 . C38 . H273 . 54.9 no
H171 . C37 . C38 . H271 . 51.9 no
H171 . C37 . C38 . H272 . 173.3 no
H171 . C37 . C38 . H273 . -68.0 no
H172 . C37 . C38 . H271 . -67.9 no
H172 . C37 . C38 . H272 . 53.5 no
H172 . C37 . C38 . H273 . 172.3 no
N26 . C39 . C40 . C41 . -178.9(5) yes
N26 . C39 . C40 . H181 . -59.7 no
N26 . C39 . C40 . H182 . 60.4 no
H141 . C39 . C40 . C41 . 63.4 no
H141 . C39 . C40 . H181 . -177.4 no
H141 . C39 . C40 . H182 . -57.3 no
H142 . C39 . C40 . C41 . -55.3 no
H142 . C39 . C40 . H181 . 63.9 no
H142 . C39 . C40 . H182 . -176.0 no
C40 . C39 . N26 . C31 . 179.9(5) yes
C40 . C39 . N26 . C27 . 58.7(7) yes
C40 . C39 . N26 . C35 . -58.8(7) yes
H141 . C39 . N26 . C31 . -60.9 no
H141 . C39 . N26 . C27 . 178.0 no
H141 . C39 . N26 . C35 . 60.5 no
H142 . C39 . N26 . C31 . 54.3 no
H142 . C39 . N26 . C27 . -66.8 no
H142 . C39 . N26 . C35 . 175.7 no
C39 . C40 . C41 . C42 . 178.9(6) yes
C39 . C40 . C41 . H291 . -59.2 no
C39 . C40 . C41 . H292 . 61.1 no
H181 . C40 . C41 . C42 . 57.7 no
H181 . C40 . C41 . H291 . 179.6 no
H181 . C40 . C41 . H292 . -60.1 no
H182 . C40 . C41 . C42 . -60.4 no
H182 . C40 . C41 . H291 . 61.5 no
H182 . C40 . C41 . H292 . -178.2 no
C40 . C41 . C42 . H371 . -55.7 no
C40 . C41 . C42 . H372 . -177.2 no
C40 . C41 . C42 . H373 . 64.8 no
H291 . C41 . C42 . H371 . -176.5 no
H291 . C41 . C42 . H372 . 62.0 no
H291 . C41 . C42 . H373 . -56.0 no
H292 . C41 . C42 . H371 . 62.7 no
H292 . C41 . C42 . H372 . -58.8 no
H292 . C41 . C42 . H373 . -176.8 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        
'Tetrabutylammonium difluorobis(4-methoxyphenyl)phenylsilicate'
_chemical_name_common            
'Butan-1-aminium, N,N,N-tributyl, (TB-5-11)-difluorobis(4-methoxyphenyl)phenylsilicate(1-)'
