#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:59:28 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287316 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/98/1569876.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1569876
loop_
_publ_author_name
'Thorwart, Thaddäus'
'Greb, Lutz'
_publ_section_title
;
 Reversible C-H bond silylation with a neutral silicon Lewis acid.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              11237
_journal_page_last               11242
_journal_paper_doi               10.1039/d3sc03488g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C33 H8 F18 N3 O2 Si, C10 H22 N'
_chemical_formula_sum            'C43 H30 F18 N4 O2 Si'
_chemical_formula_weight         1004.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-04
_audit_creation_method
;FinalCif V121 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2023-07-06 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.8930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1013(6)
_cell_length_b                   11.5155(3)
_cell_length_c                   19.3079(6)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.66
_cell_volume                     4084.6(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection
'Bruker BIS V6.2.15/2021-03-15 && APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            106718
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_min         2.087
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1177 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.9144.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.295
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         10124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0483P)²+3.3973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9284
_reflns_number_total             10124
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03488g2.cif
_cod_data_source_block           mo_tt620_0m
_cod_depositor_comments          'Adding full bibliography for 1569876.cif.'
_cod_database_code               1569876
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N00P(H00P)
2.b Secondary CH2 refined with riding coordinates:
 C01P(H01I,H01J), C01U(H01T,H01U), C01V(H01V,H01W)
2.c Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C014(H014), C017(H017), C01A(H01A), C01C(H01C)
2.d Idealised Me refined as rotating group:
 C01F(H01B,H01D,H01E), C01N(H01F,H01G,H01H), C01Q(H01K,H01L,H01M), C01R(H01N,
 H01O,H01P), C01T(H01Q,H01R,H01S), C01W(H01X,H01Y,H)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.947
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si01 Si 0.76880(2) 0.53792(3) 0.57946(2) 0.01625(8) Uani 1 1 d . . . . .
F002 F 0.76367(5) 0.42195(8) 0.81602(4) 0.02605(19) Uani 1 1 d . . . . .
F003 F 0.63059(5) 0.34692(8) 0.81763(5) 0.0291(2) Uani 1 1 d . . . . .
F004 F 0.53500(5) 0.45049(9) 0.57298(5) 0.0282(2) Uani 1 1 d . . . . .
F005 F 0.88505(5) 0.68875(8) 0.72451(5) 0.0292(2) Uani 1 1 d . . . . .
F006 F 0.79863(5) 0.19875(8) 0.44931(5) 0.02765(19) Uani 1 1 d . . . . .
F007 F 0.83003(5) 0.28930(8) 0.72572(5) 0.0295(2) Uani 1 1 d . . . . .
F008 F 0.73589(6) 0.19414(9) 0.58436(5) 0.0332(2) Uani 1 1 d . . . . .
F009 F 0.65354(5) 0.48828(9) 0.41051(5) 0.0313(2) Uani 1 1 d . . . . .
F00A F 0.94085(6) 0.14674(9) 0.46595(7) 0.0379(2) Uani 1 1 d . . . . .
F00B F 0.51603(5) 0.36280(10) 0.69831(6) 0.0362(2) Uani 1 1 d . . . . .
O00C O 0.86454(5) 0.53031(9) 0.59360(5) 0.01894(19) Uani 1 1 d . . . . .
O00D O 0.67483(5) 0.52882(9) 0.57261(5) 0.01889(19) Uani 1 1 d . . . . .
F00E F 1.01236(5) 0.47599(10) 0.61468(7) 0.0416(3) Uani 1 1 d . . . . .
F00F F 0.52775(6) 0.37338(11) 0.35828(6) 0.0457(3) Uani 1 1 d . . . . .
F00G F 0.96151(6) 0.24927(10) 0.81802(6) 0.0437(3) Uani 1 1 d . . . . .
F00H F 1.01818(6) 0.64702(11) 0.81409(6) 0.0449(3) Uani 1 1 d . . . . .
F00I F 0.60556(7) 0.08598(11) 0.53661(6) 0.0472(3) Uani 1 1 d . . . . .
F00J F 0.50178(6) 0.17361(12) 0.42266(7) 0.0508(3) Uani 1 1 d . . . . .
F00K F 1.05797(6) 0.42703(13) 0.85966(6) 0.0507(3) Uani 1 1 d . . . . .
F00L F 1.04780(6) 0.28239(11) 0.55023(8) 0.0521(3) Uani 1 1 d . . . . .
N00M N 0.78294(6) 0.51345(10) 0.67584(6) 0.0177(2) Uani 1 1 d . . . . .
N00N N 0.76346(6) 0.40713(10) 0.52608(6) 0.0185(2) Uani 1 1 d . . . . .
N00O N 0.80080(7) 0.84745(11) 0.49448(7) 0.0214(2) Uani 1 1 d . . . . .
N00P N 0.27137(7) 0.38332(12) 0.70117(7) 0.0246(3) Uani 1 1 d . . . . .
H00P H 0.292257 0.400194 0.660068 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.65968(7) 0.48307(12) 0.63053(7) 0.0180(2) Uani 1 1 d . . . . .
C00R C 0.71972(7) 0.47432(12) 0.69184(7) 0.0181(2) Uani 1 1 d . . . . .
C00S C 0.70862(8) 0.43094(12) 0.75479(7) 0.0203(3) Uani 1 1 d . . . . .
C00T C 0.76121(7) 0.68074(12) 0.53465(7) 0.0185(2) Uani 1 1 d . . . . .
C00U C 0.85184(7) 0.49096(13) 0.72413(7) 0.0195(3) Uani 1 1 d . . . . .
C00V C 0.83165(7) 0.36172(12) 0.52710(7) 0.0185(2) Uani 1 1 d . . . . .
C00W C 0.88703(7) 0.43506(12) 0.56682(7) 0.0193(3) Uani 1 1 d . . . . .
C00X C 0.59160(7) 0.44546(13) 0.63252(8) 0.0212(3) Uani 1 1 d . . . . .
C00Y C 0.82095(8) 0.74644(12) 0.53173(7) 0.0201(3) Uani 1 1 d . . . . .
H00Y H 0.870002 0.724071 0.553027 0.024 Uiso 1 1 calc R U . . .
C00Z C 0.69860(7) 0.74843(12) 0.49488(7) 0.0194(3) Uani 1 1 d . . . . .
C010 C 0.58179(8) 0.40028(13) 0.69590(8) 0.0240(3) Uani 1 1 d . . . . .
C011 C 0.72571(8) 0.85114(12) 0.47108(7) 0.0205(3) Uani 1 1 d . . . . .
C012 C 0.69910(7) 0.34285(13) 0.49820(7) 0.0210(3) Uani 1 1 d . . . . .
C013 C 0.63993(8) 0.39296(13) 0.75632(8) 0.0225(3) Uani 1 1 d . . . . .
C014 C 0.62258(8) 0.73290(13) 0.47592(7) 0.0225(3) Uani 1 1 d . . . . .
H014 H 0.602069 0.665291 0.490715 0.027 Uiso 1 1 calc R U . . .
C015 C 0.87492(8) 0.37971(14) 0.74822(8) 0.0240(3) Uani 1 1 d . . . . .
C016 C 0.90234(8) 0.57981(14) 0.74734(8) 0.0234(3) Uani 1 1 d . . . . .
C017 C 0.68121(9) 0.93704(13) 0.43023(8) 0.0255(3) Uani 1 1 d . . . . .
H017 H 0.701091 1.005115 0.415247 0.031 Uiso 1 1 calc R U . . .
C018 C 0.85029(8) 0.26612(12) 0.49282(8) 0.0220(3) Uani 1 1 d . . . . .
C019 C 0.68481(8) 0.23946(14) 0.52877(8) 0.0251(3) Uani 1 1 d . . . . .
C01A C 0.57795(8) 0.81778(14) 0.43526(8) 0.0264(3) Uani 1 1 d . . . . .
H01A H 0.526657 0.807453 0.422498 0.032 Uiso 1 1 calc R U . . .
C01B C 0.95910(8) 0.40765(14) 0.57468(9) 0.0271(3) Uani 1 1 d . . . . .
C01C C 0.60677(9) 0.91821(14) 0.41263(9) 0.0283(3) Uani 1 1 d . . . . .
H01C H 0.574720 0.974369 0.384736 0.034 Uiso 1 1 calc R U . . .
C01D C 0.64390(8) 0.38676(14) 0.44101(8) 0.0254(3) Uani 1 1 d . . . . .
C01E C 0.33892(8) 0.35182(13) 0.76391(8) 0.0237(3) Uani 1 1 d . . . . .
C01F C 0.84942(9) 0.93765(14) 0.48288(9) 0.0278(3) Uani 1 1 d . . . . .
H01B H 0.845547 1.005857 0.511960 0.042 Uiso 1 1 calc R U . . .
H01D H 0.835942 0.959178 0.431825 0.042 Uiso 1 1 calc R U . . .
H01E H 0.899612 0.908841 0.497017 0.042 Uiso 1 1 calc R U . . .
C01G C 0.94291(9) 0.35760(16) 0.79447(9) 0.0308(3) Uani 1 1 d . . . . .
C01H C 0.97134(9) 0.55898(17) 0.79251(8) 0.0308(3) Uani 1 1 d . . . . .
C01I C 0.92321(9) 0.24014(14) 0.50007(9) 0.0279(3) Uani 1 1 d . . . . .
C01J C 0.57829(8) 0.33021(17) 0.41517(9) 0.0320(4) Uani 1 1 d . . . . .
C01K C 0.56551(8) 0.22952(18) 0.44711(10) 0.0357(4) Uani 1 1 d . . . . .
C01L C 0.97704(9) 0.30955(15) 0.54140(11) 0.0328(4) Uani 1 1 d . . . . .
C01M C 0.61860(9) 0.18310(16) 0.50439(9) 0.0323(4) Uani 1 1 d . . . . .
C01N C 0.31784(10) 0.30996(18) 0.83059(9) 0.0374(4) Uani 1 1 d . . . . .
H01F H 0.300820 0.376010 0.853582 0.056 Uiso 1 1 calc R U . . .
H01G H 0.360303 0.274847 0.864564 0.056 Uiso 1 1 calc R U . . .
H01H H 0.278868 0.252163 0.816367 0.056 Uiso 1 1 calc R U . . .
C01O C 0.99132(9) 0.44758(18) 0.81589(9) 0.0345(4) Uani 1 1 d . . . . .
C01P C 0.38688(10) 0.46004(17) 0.77894(9) 0.0372(4) Uani 1 1 d . . . . .
H01I H 0.428686 0.445409 0.821415 0.045 Uiso 1 1 calc R U . . .
H01J H 0.406392 0.474688 0.737234 0.045 Uiso 1 1 calc R U . . .
C01Q C 0.37935(10) 0.25569(16) 0.73635(12) 0.0412(4) Uani 1 1 d . . . . .
H01K H 0.354056 0.181674 0.736446 0.062 Uiso 1 1 calc R U . . .
H01L H 0.429133 0.249724 0.767727 0.062 Uiso 1 1 calc R U . . .
H01M H 0.380823 0.273954 0.687199 0.062 Uiso 1 1 calc R U . . .
C01R C 0.22266(10) 0.2809(2) 0.67558(11) 0.0469(5) Uani 1 1 d . . . . .
H01N H 0.250837 0.217929 0.662094 0.070 Uiso 1 1 calc R U . . .
H01O H 0.182998 0.303469 0.633677 0.070 Uiso 1 1 calc R U . . .
H01P H 0.202325 0.254446 0.714258 0.070 Uiso 1 1 calc R U . . .
C01S C 0.22839(11) 0.49497(19) 0.70760(12) 0.0449(5) Uani 1 1 d . . . . .
C01T C 0.18235(14) 0.4802(2) 0.76083(15) 0.0567(7) Uani 1 1 d . . . . .
H01Q H 0.153549 0.408760 0.749490 0.085 Uiso 1 1 calc R U . . .
H01R H 0.149638 0.546841 0.757029 0.085 Uiso 1 1 calc R U . . .
H01S H 0.214440 0.475385 0.809966 0.085 Uiso 1 1 calc R U . . .
C01U C 0.34677(17) 0.5677(2) 0.79278(14) 0.0629(8) Uani 1 1 d . . . . .
H01T H 0.328803 0.555106 0.835663 0.076 Uiso 1 1 calc R U . . .
H01U H 0.380611 0.634593 0.802637 0.076 Uiso 1 1 calc R U . . .
C01V C 0.28417(15) 0.59392(17) 0.72918(16) 0.0595(7) Uani 1 1 d . . . . .
H01V H 0.303241 0.612247 0.687652 0.071 Uiso 1 1 calc R U . . .
H01W H 0.258948 0.664007 0.739830 0.071 Uiso 1 1 calc R U . . .
C01W C 0.17926(12) 0.5213(3) 0.63317(17) 0.0872(12) Uani 1 1 d . . . . .
H01X H 0.207615 0.517633 0.597914 0.131 Uiso 1 1 calc R U . . .
H01Y H 0.158565 0.599239 0.632823 0.131 Uiso 1 1 calc R U . . .
H H 0.139842 0.464037 0.620661 0.131 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4.00 4.00 5.00 0.0960
-3.00 0.00 -1.00 0.1900
-3.00 -5.00 3.00 0.2020
-2.00 4.00 1.00 0.1060
-2.00 -1.00 -1.00 0.1720
-1.00 -1.00 3.00 0.1920
0.00 1.00 2.00 0.1660
1.00 0.00 -4.00 0.2050
2.00 3.00 -4.00 0.1700
3.00 -5.00 -1.00 0.1840
3.00 0.00 1.00 0.1740
4.00 -1.00 1.00 0.1770
4.00 3.00 2.00 0.1810
4.00 -4.00 -5.00 0.1450
5.00 -1.00 1.00 0.1730
5.00 0.00 -3.00 0.1480
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00C Si01 N00M 88.68(5) . . ?
O00C Si01 N00N 86.65(5) . . ?
O00C Si01 C00T 93.53(6) . . ?
O00D Si01 O00C 172.39(5) . . ?
O00D Si01 N00M 86.04(5) . . ?
O00D Si01 N00N 90.59(5) . . ?
O00D Si01 C00T 94.01(6) . . ?
N00M Si01 C00T 125.84(6) . . ?
N00N Si01 N00M 114.88(6) . . ?
N00N Si01 C00T 119.28(6) . . ?
C00W O00C Si01 114.13(9) . . ?
C00Q O00D Si01 114.13(8) . . ?
C00R N00M Si01 112.23(9) . . ?
C00R N00M C00U 119.94(11) . . ?
C00U N00M Si01 123.46(9) . . ?
C00V N00N Si01 113.30(9) . . ?
C00V N00N C012 121.37(12) . . ?
C012 N00N Si01 124.13(9) . . ?
C00Y N00O C011 108.42(12) . . ?
C00Y N00O C01F 126.21(12) . . ?
C011 N00O C01F 125.35(12) . . ?
C01E N00P H00P 103.8 . . ?
C01R N00P H00P 103.8 . . ?
C01R N00P C01E 112.43(14) . . ?
C01R N00P C01S 112.62(15) . . ?
C01S N00P H00P 103.8 . . ?
C01S N00P C01E 118.50(14) . . ?
O00D C00Q C00R 114.72(12) . . ?
O00D C00Q C00X 124.59(12) . . ?
C00X C00Q C00R 120.69(13) . . ?
N00M C00R C00Q 110.15(11) . . ?
C00S C00R N00M 131.23(13) . . ?
C00S C00R C00Q 118.62(12) . . ?
F002 C00S C00R 121.71(13) . . ?
F002 C00S C013 117.96(12) . . ?
C00R C00S C013 120.32(13) . . ?
C00Y C00T Si01 123.15(10) . . ?
C00Y C00T C00Z 104.66(12) . . ?
C00Z C00T Si01 132.17(11) . . ?
C015 C00U N00M 122.78(13) . . ?
C015 C00U C016 116.11(13) . . ?
C016 C00U N00M 121.02(13) . . ?
N00N C00V C00W 109.99(12) . . ?
C018 C00V N00N 130.76(13) . . ?
C018 C00V C00W 119.09(13) . . ?
O00C C00W C00V 115.57(12) . . ?
O00C C00W C01B 124.30(13) . . ?
C01B C00W C00V 120.11(13) . . ?
F004 C00X C00Q 120.31(13) . . ?
F004 C00X C010 119.86(13) . . ?
C00Q C00X C010 119.82(13) . . ?
N00O C00Y C00T 111.75(12) . . ?
N00O C00Y H00Y 124.1 . . ?
C00T C00Y H00Y 124.1 . . ?
C011 C00Z C00T 107.29(12) . . ?
C014 C00Z C00T 135.07(13) . . ?
C014 C00Z C011 117.64(13) . . ?
F00B C010 C00X 120.31(14) . . ?
F00B C010 C013 119.83(13) . . ?
C013 C010 C00X 119.85(13) . . ?
N00O C011 C00Z 107.89(12) . . ?
N00O C011 C017 128.50(14) . . ?
C017 C011 C00Z 123.61(13) . . ?
C019 C012 N00N 122.70(13) . . ?
C019 C012 C01D 116.93(13) . . ?
C01D C012 N00N 120.18(14) . . ?
F003 C013 C00S 119.55(13) . . ?
F003 C013 C010 119.79(13) . . ?
C010 C013 C00S 120.66(13) . . ?
C00Z C014 H014 120.4 . . ?
C01A C014 C00Z 119.13(14) . . ?
C01A C014 H014 120.4 . . ?
F007 C015 C00U 119.30(13) . . ?
F007 C015 C01G 118.00(14) . . ?
C01G C015 C00U 122.70(15) . . ?
F005 C016 C00U 119.66(13) . . ?
F005 C016 C01H 118.32(14) . . ?
C01H C016 C00U 122.00(15) . . ?
C011 C017 H017 121.6 . . ?
C01C C017 C011 116.87(14) . . ?
C01C C017 H017 121.6 . . ?
F006 C018 C00V 121.02(13) . . ?
F006 C018 C01I 118.59(13) . . ?
C00V C018 C01I 120.33(14) . . ?
F008 C019 C012 119.25(13) . . ?
F008 C019 C01M 119.07(15) . . ?
C01M C019 C012 121.67(15) . . ?
C014 C01A H01A 119.2 . . ?
C014 C01A C01C 121.60(14) . . ?
C01C C01A H01A 119.2 . . ?
F00E C01B C00W 120.18(14) . . ?
F00E C01B C01L 119.77(13) . . ?
C00W C01B C01L 120.05(14) . . ?
C017 C01C C01A 121.15(14) . . ?
C017 C01C H01C 119.4 . . ?
C01A C01C H01C 119.4 . . ?
F009 C01D C012 119.81(13) . . ?
F009 C01D C01J 118.18(14) . . ?
C01J C01D C012 122.00(16) . . ?
C01N C01E N00P 112.14(13) . . ?
C01P C01E N00P 106.56(12) . . ?
C01P C01E C01N 112.35(14) . . ?
C01Q C01E N00P 106.82(13) . . ?
C01Q C01E C01N 109.87(14) . . ?
C01Q C01E C01P 108.88(14) . . ?
N00O C01F H01B 109.5 . . ?
N00O C01F H01D 109.5 . . ?
N00O C01F H01E 109.5 . . ?
H01B C01F H01D 109.5 . . ?
H01B C01F H01E 109.5 . . ?
H01D C01F H01E 109.5 . . ?
F00G C01G C015 120.30(16) . . ?
F00G C01G C01O 120.31(15) . . ?
C01O C01G C015 119.39(15) . . ?
F00H C01H C016 120.18(16) . . ?
F00H C01H C01O 120.03(15) . . ?
C01O C01H C016 119.79(15) . . ?
F00A C01I C018 119.85(14) . . ?
F00A C01I C01L 119.99(14) . . ?
C01L C01I C018 120.16(14) . . ?
F00F C01J C01D 119.96(18) . . ?
F00F C01J C01K 120.39(15) . . ?
C01K C01J C01D 119.64(15) . . ?
F00J C01K C01J 120.32(17) . . ?
F00J C01K C01M 119.33(19) . . ?
C01J C01K C01M 120.34(15) . . ?
F00L C01L C01B 119.67(15) . . ?
F00L C01L C01I 120.17(15) . . ?
C01I C01L C01B 120.16(14) . . ?
F00I C01M C019 120.24(16) . . ?
F00I C01M C01K 120.35(15) . . ?
C019 C01M C01K 119.40(17) . . ?
C01E C01N H01F 109.5 . . ?
C01E C01N H01G 109.5 . . ?
C01E C01N H01H 109.5 . . ?
H01F C01N H01G 109.5 . . ?
H01F C01N H01H 109.5 . . ?
H01G C01N H01H 109.5 . . ?
F00K C01O C01G 120.03(17) . . ?
F00K C01O C01H 120.00(17) . . ?
C01G C01O C01H 119.97(14) . . ?
C01E C01P H01I 108.9 . . ?
C01E C01P H01J 108.9 . . ?
H01I C01P H01J 107.7 . . ?
C01U C01P C01E 113.22(16) . . ?
C01U C01P H01I 108.9 . . ?
C01U C01P H01J 108.9 . . ?
C01E C01Q H01K 109.5 . . ?
C01E C01Q H01L 109.5 . . ?
C01E C01Q H01M 109.5 . . ?
H01K C01Q H01L 109.5 . . ?
H01K C01Q H01M 109.5 . . ?
H01L C01Q H01M 109.5 . . ?
N00P C01R H01N 109.5 . . ?
N00P C01R H01O 109.5 . . ?
N00P C01R H01P 109.5 . . ?
H01N C01R H01O 109.5 . . ?
H01N C01R H01P 109.5 . . ?
H01O C01R H01P 109.5 . . ?
C01T C01S N00P 112.03(14) . . ?
C01T C01S C01V 112.5(2) . . ?
C01V C01S N00P 107.08(15) . . ?
C01W C01S N00P 107.1(2) . . ?
C01W C01S C01T 109.73(18) . . ?
C01W C01S C01V 108.2(2) . . ?
C01S C01T H01Q 109.5 . . ?
C01S C01T H01R 109.5 . . ?
C01S C01T H01S 109.5 . . ?
H01Q C01T H01R 109.5 . . ?
H01Q C01T H01S 109.5 . . ?
H01R C01T H01S 109.5 . . ?
C01P C01U H01T 109.6 . . ?
C01P C01U H01U 109.6 . . ?
H01T C01U H01U 108.1 . . ?
C01V C01U C01P 110.46(17) . . ?
C01V C01U H01T 109.6 . . ?
C01V C01U H01U 109.6 . . ?
C01S C01V H01V 108.7 . . ?
C01S C01V H01W 108.7 . . ?
C01U C01V C01S 114.39(17) . . ?
C01U C01V H01V 108.7 . . ?
C01U C01V H01W 108.7 . . ?
H01V C01V H01W 107.6 . . ?
C01S C01W H01X 109.5 . . ?
C01S C01W H01Y 109.5 . . ?
C01S C01W H 109.5 . . ?
H01X C01W H01Y 109.5 . . ?
H01X C01W H 109.5 . . ?
H01Y C01W H 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si01 O00C 1.7756(10) . ?
Si01 O00D 1.7664(10) . ?
Si01 N00M 1.8276(12) . ?
Si01 N00N 1.8121(12) . ?
Si01 C00T 1.8455(14) . ?
F002 C00S 1.3540(16) . ?
F003 C013 1.3528(16) . ?
F004 C00X 1.3465(16) . ?
F005 C016 1.3407(18) . ?
F006 C018 1.3518(17) . ?
F007 C015 1.3430(18) . ?
F008 C019 1.3427(18) . ?
F009 C01D 1.344(2) . ?
F00A C01I 1.3512(18) . ?
F00B C010 1.3408(17) . ?
O00C C00W 1.3330(17) . ?
O00D C00Q 1.3377(16) . ?
F00E C01B 1.3494(18) . ?
F00F C01J 1.3434(19) . ?
F00G C01G 1.342(2) . ?
F00H C01H 1.341(2) . ?
F00I C01M 1.336(2) . ?
F00J C01K 1.3435(18) . ?
F00K C01O 1.3423(17) . ?
F00L C01L 1.3519(18) . ?
N00M C00R 1.4004(17) . ?
N00M C00U 1.4129(17) . ?
N00N C00V 1.3986(17) . ?
N00N C012 1.4095(18) . ?
N00O C00Y 1.3662(18) . ?
N00O C011 1.3813(18) . ?
N00O C01F 1.4511(19) . ?
N00P H00P 1.0000 . ?
N00P C01E 1.5517(18) . ?
N00P C01R 1.499(2) . ?
N00P C01S 1.549(2) . ?
C00Q C00R 1.4083(18) . ?
C00Q C00X 1.3812(19) . ?
C00R C00S 1.3830(19) . ?
C00S C013 1.391(2) . ?
C00T C00Y 1.3831(19) . ?
C00T C00Z 1.4575(18) . ?
C00U C015 1.393(2) . ?
C00U C016 1.393(2) . ?
C00V C00W 1.4058(19) . ?
C00V C018 1.3806(19) . ?
C00W C01B 1.3795(19) . ?
C00X C010 1.389(2) . ?
C00Y H00Y 0.9500 . ?
C00Z C011 1.417(2) . ?
C00Z C014 1.4083(19) . ?
C010 C013 1.375(2) . ?
C011 C017 1.399(2) . ?
C012 C019 1.389(2) . ?
C012 C01D 1.396(2) . ?
C014 H014 0.9500 . ?
C014 C01A 1.390(2) . ?
C015 C01G 1.383(2) . ?
C016 C01H 1.388(2) . ?
C017 H017 0.9500 . ?
C017 C01C 1.385(2) . ?
C018 C01I 1.394(2) . ?
C019 C01M 1.384(2) . ?
C01A H01A 0.9500 . ?
C01A C01C 1.401(2) . ?
C01B C01L 1.388(2) . ?
C01C H01C 0.9500 . ?
C01D C01J 1.379(2) . ?
C01E C01N 1.528(2) . ?
C01E C01P 1.527(2) . ?
C01E C01Q 1.527(2) . ?
C01F H01B 0.9800 . ?
C01F H01D 0.9800 . ?
C01F H01E 0.9800 . ?
C01G C01O 1.375(3) . ?
C01H C01O 1.379(3) . ?
C01I C01L 1.372(2) . ?
C01J C01K 1.366(3) . ?
C01K C01M 1.387(3) . ?
C01N H01F 0.9800 . ?
C01N H01G 0.9800 . ?
C01N H01H 0.9800 . ?
C01P H01I 0.9900 . ?
C01P H01J 0.9900 . ?
C01P C01U 1.519(3) . ?
C01Q H01K 0.9800 . ?
C01Q H01L 0.9800 . ?
C01Q H01M 0.9800 . ?
C01R H01N 0.9800 . ?
C01R H01O 0.9800 . ?
C01R H01P 0.9800 . ?
C01S C01T 1.534(2) . ?
C01S C01V 1.537(4) . ?
C01S C01W 1.516(3) . ?
C01T H01Q 0.9800 . ?
C01T H01R 0.9800 . ?
C01T H01S 0.9800 . ?
C01U H01T 0.9900 . ?
C01U H01U 0.9900 . ?
C01U C01V 1.492(4) . ?
C01V H01V 0.9900 . ?
C01V H01W 0.9900 . ?
C01W H01X 0.9800 . ?
C01W H01Y 0.9800 . ?
C01W H 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si01 O00C C00W C00V 4.98(15) . . . . ?
Si01 O00C C00W C01B -176.43(12) . . . . ?
Si01 O00D C00Q C00R 13.36(15) . . . . ?
Si01 O00D C00Q C00X -166.21(11) . . . . ?
Si01 N00M C00R C00Q -9.72(14) . . . . ?
Si01 N00M C00R C00S 170.03(13) . . . . ?
Si01 N00M C00U C015 -100.55(15) . . . . ?
Si01 N00M C00U C016 75.96(16) . . . . ?
Si01 N00N C00V C00W -3.38(14) . . . . ?
Si01 N00N C00V C018 -178.63(13) . . . . ?
Si01 N00N C012 C019 -102.83(15) . . . . ?
Si01 N00N C012 C01D 72.06(16) . . . . ?
Si01 C00T C00Y N00O 178.88(10) . . . . ?
Si01 C00T C00Z C011 -178.67(11) . . . . ?
Si01 C00T C00Z C014 0.3(2) . . . . ?
F002 C00S C013 F003 -1.2(2) . . . . ?
F002 C00S C013 C010 179.74(13) . . . . ?
F004 C00X C010 F00B -0.7(2) . . . . ?
F004 C00X C010 C013 178.68(13) . . . . ?
F005 C016 C01H F00H 2.0(2) . . . . ?
F005 C016 C01H C01O -178.82(14) . . . . ?
F006 C018 C01I F00A -2.3(2) . . . . ?
F006 C018 C01I C01L 177.27(15) . . . . ?
F007 C015 C01G F00G -2.7(2) . . . . ?
F007 C015 C01G C01O 177.09(14) . . . . ?
F008 C019 C01M F00I 1.0(2) . . . . ?
F008 C019 C01M C01K 179.86(14) . . . . ?
F009 C01D C01J F00F 3.8(2) . . . . ?
F009 C01D C01J C01K -177.07(14) . . . . ?
F00A C01I C01L F00L -2.4(3) . . . . ?
F00A C01I C01L C01B 177.96(16) . . . . ?
F00B C010 C013 F003 0.7(2) . . . . ?
F00B C010 C013 C00S 179.73(13) . . . . ?
O00C Si01 N00M C00R -160.60(10) . . . . ?
O00C Si01 N00M C00U -4.19(12) . . . . ?
O00C Si01 N00N C00V 4.98(10) . . . . ?
O00C Si01 N00N C012 172.57(12) . . . . ?
O00C Si01 C00T C00Y -8.35(12) . . . . ?
O00C Si01 C00T C00Z 169.79(13) . . . . ?
O00C C00W C01B F00E 3.6(2) . . . . ?
O00C C00W C01B C01L -176.42(15) . . . . ?
O00D Si01 N00M C00R 13.91(10) . . . . ?
O00D Si01 N00M C00U 170.32(12) . . . . ?
O00D Si01 N00N C00V -167.92(10) . . . . ?
O00D Si01 N00N C012 -0.33(12) . . . . ?
O00D Si01 C00T C00Y 170.58(12) . . . . ?
O00D Si01 C00T C00Z -11.28(14) . . . . ?
O00D C00Q C00R N00M -1.97(17) . . . . ?
O00D C00Q C00R C00S 178.24(12) . . . . ?
O00D C00Q C00X F004 1.8(2) . . . . ?
O00D C00Q C00X C010 -179.37(13) . . . . ?
F00E C01B C01L F00L 1.0(3) . . . . ?
F00E C01B C01L C01I -179.40(16) . . . . ?
F00F C01J C01K F00J -1.1(2) . . . . ?
F00F C01J C01K C01M 177.97(15) . . . . ?
F00G C01G C01O F00K 1.1(3) . . . . ?
F00G C01G C01O C01H -178.82(15) . . . . ?
F00H C01H C01O F00K -0.7(3) . . . . ?
F00H C01H C01O C01G 179.16(15) . . . . ?
F00J C01K C01M F00I -2.4(2) . . . . ?
F00J C01K C01M C019 178.80(14) . . . . ?
N00M Si01 O00C C00W 109.47(10) . . . . ?
N00M Si01 O00D C00Q -15.26(10) . . . . ?
N00M Si01 N00N C00V -82.01(10) . . . . ?
N00M Si01 N00N C012 85.58(12) . . . . ?
N00M Si01 C00T C00Y 82.57(13) . . . . ?
N00M Si01 C00T C00Z -99.29(14) . . . . ?
N00M C00R C00S F002 1.4(2) . . . . ?
N00M C00R C00S C013 -177.41(14) . . . . ?
N00M C00U C015 F007 -0.8(2) . . . . ?
N00M C00U C015 C01G 178.79(14) . . . . ?
N00M C00U C016 F005 1.1(2) . . . . ?
N00M C00U C016 C01H -177.44(13) . . . . ?
N00N Si01 O00C C00W -5.55(9) . . . . ?
N00N Si01 O00D C00Q 99.63(10) . . . . ?
N00N Si01 N00M C00R -74.90(10) . . . . ?
N00N Si01 N00M C00U 81.50(12) . . . . ?
N00N Si01 C00T C00Y -96.49(12) . . . . ?
N00N Si01 C00T C00Z 81.65(14) . . . . ?
N00N C00V C00W O00C -0.96(17) . . . . ?
N00N C00V C00W C01B -179.61(13) . . . . ?
N00N C00V C018 F006 0.4(2) . . . . ?
N00N C00V C018 C01I 177.57(14) . . . . ?
N00N C012 C019 F008 -4.4(2) . . . . ?
N00N C012 C019 C01M 174.23(14) . . . . ?
N00N C012 C01D F009 2.8(2) . . . . ?
N00N C012 C01D C01J -175.80(13) . . . . ?
N00O C011 C017 C01C 178.70(14) . . . . ?
N00P C01E C01P C01U 54.03(19) . . . . ?
N00P C01S C01V C01U -51.1(2) . . . . ?
C00Q C00R C00S F002 -178.90(12) . . . . ?
C00Q C00R C00S C013 2.3(2) . . . . ?
C00Q C00X C010 F00B -179.56(13) . . . . ?
C00Q C00X C010 C013 -0.1(2) . . . . ?
C00R N00M C00U C015 54.14(19) . . . . ?
C00R N00M C00U C016 -129.36(14) . . . . ?
C00R C00Q C00X F004 -177.73(12) . . . . ?
C00R C00Q C00X C010 1.1(2) . . . . ?
C00R C00S C013 F003 177.64(13) . . . . ?
C00R C00S C013 C010 -1.4(2) . . . . ?
C00T Si01 O00C C00W -124.71(10) . . . . ?
C00T Si01 O00D C00Q -140.96(10) . . . . ?
C00T Si01 N00M C00R 106.00(10) . . . . ?
C00T Si01 N00M C00U -97.59(12) . . . . ?
C00T Si01 N00N C00V 97.15(10) . . . . ?
C00T Si01 N00N C012 -95.26(12) . . . . ?
C00T C00Z C011 N00O 0.16(15) . . . . ?
C00T C00Z C011 C017 179.29(13) . . . . ?
C00T C00Z C014 C01A -178.93(15) . . . . ?
C00U N00M C00R C00Q -167.06(12) . . . . ?
C00U N00M C00R C00S 12.7(2) . . . . ?
C00U C015 C01G F00G 177.70(14) . . . . ?
C00U C015 C01G C01O -2.5(2) . . . . ?
C00U C016 C01H F00H -179.49(14) . . . . ?
C00U C016 C01H C01O -0.3(2) . . . . ?
C00V N00N C012 C019 63.80(19) . . . . ?
C00V N00N C012 C01D -121.31(15) . . . . ?
C00V C00W C01B F00E -177.90(14) . . . . ?
C00V C00W C01B C01L 2.1(2) . . . . ?
C00V C018 C01I F00A -179.62(14) . . . . ?
C00V C018 C01I C01L 0.0(2) . . . . ?
C00W C00V C018 F006 -174.54(12) . . . . ?
C00W C00V C018 C01I 2.7(2) . . . . ?
C00W C01B C01L F00L -179.03(16) . . . . ?
C00W C01B C01L C01I 0.6(3) . . . . ?
C00X C00Q C00R N00M 177.62(12) . . . . ?
C00X C00Q C00R C00S -2.2(2) . . . . ?
C00X C010 C013 F003 -178.76(13) . . . . ?
C00X C010 C013 C00S 0.3(2) . . . . ?
C00Y N00O C011 C00Z 0.02(15) . . . . ?
C00Y N00O C011 C017 -179.05(14) . . . . ?
C00Y C00T C00Z C011 -0.28(15) . . . . ?
C00Y C00T C00Z C014 178.69(15) . . . . ?
C00Z C00T C00Y N00O 0.31(16) . . . . ?
C00Z C011 C017 C01C -0.2(2) . . . . ?
C00Z C014 C01A C01C 0.1(2) . . . . ?
C011 N00O C00Y C00T -0.21(16) . . . . ?
C011 C00Z C014 C01A 0.0(2) . . . . ?
C011 C017 C01C C01A 0.3(2) . . . . ?
C012 N00N C00V C00W -171.35(12) . . . . ?
C012 N00N C00V C018 13.4(2) . . . . ?
C012 C019 C01M F00I -177.57(14) . . . . ?
C012 C019 C01M C01K 1.3(2) . . . . ?
C012 C01D C01J F00F -177.50(13) . . . . ?
C012 C01D C01J C01K 1.6(2) . . . . ?
C014 C00Z C011 N00O -179.01(12) . . . . ?
C014 C00Z C011 C017 0.1(2) . . . . ?
C014 C01A C01C C017 -0.2(2) . . . . ?
C015 C00U C016 F005 177.79(13) . . . . ?
C015 C00U C016 C01H -0.7(2) . . . . ?
C015 C01G C01O F00K -178.74(15) . . . . ?
C015 C01G C01O C01H 1.4(3) . . . . ?
C016 C00U C015 F007 -177.46(13) . . . . ?
C016 C00U C015 C01G 2.1(2) . . . . ?
C016 C01H C01O F00K -179.92(15) . . . . ?
C016 C01H C01O C01G 0.0(3) . . . . ?
C018 C00V C00W O00C 174.93(12) . . . . ?
C018 C00V C00W C01B -3.7(2) . . . . ?
C018 C01I C01L F00L 177.97(16) . . . . ?
C018 C01I C01L C01B -1.7(3) . . . . ?
C019 C012 C01D F009 178.03(13) . . . . ?
C019 C012 C01D C01J -0.6(2) . . . . ?
C01D C012 C019 F008 -179.41(13) . . . . ?
C01D C012 C019 C01M -0.8(2) . . . . ?
C01D C01J C01K F00J 179.82(14) . . . . ?
C01D C01J C01K C01M -1.1(2) . . . . ?
C01E N00P C01S C01T -74.2(2) . . . . ?
C01E N00P C01S C01V 49.57(19) . . . . ?
C01E N00P C01S C01W 165.40(15) . . . . ?
C01E C01P C01U C01V -59.8(2) . . . . ?
C01F N00O C00Y C00T 178.17(14) . . . . ?
C01F N00O C011 C00Z -178.38(13) . . . . ?
C01F N00O C011 C017 2.5(2) . . . . ?
C01J C01K C01M F00I 178.57(15) . . . . ?
C01J C01K C01M C019 -0.3(2) . . . . ?
C01N C01E C01P C01U -69.1(2) . . . . ?
C01P C01U C01V C01S 58.1(2) . . . . ?
C01Q C01E C01P C01U 168.91(17) . . . . ?
C01R N00P C01E C01N -62.36(18) . . . . ?
C01R N00P C01E C01P 174.33(14) . . . . ?
C01R N00P C01E C01Q 58.06(16) . . . . ?
C01R N00P C01S C01T 59.9(2) . . . . ?
C01R N00P C01S C01V -176.28(16) . . . . ?
C01R N00P C01S C01W -60.44(19) . . . . ?
C01S N00P C01E C01N 71.88(18) . . . . ?
C01S N00P C01E C01P -51.43(17) . . . . ?
C01S N00P C01E C01Q -167.70(13) . . . . ?
C01T C01S C01V C01U 72.4(2) . . . . ?
C01W C01S C01V C01U -166.2(2) . . . . ?
