#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:43:22 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272683 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/92/7709260.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_7709260
loop_
_publ_author_name
'Dajnak, Aymeric'
'Özpınar, Gül Altınbaş'
'Lenk, Romaric'
'Saffon-Merceron, Nathalie'
'Baceiredo, Antoine'
'Kato, Tsuyoshi'
'Müller, Thomas'
'Maerten, Eddy'
_publ_section_title
;
 Norbornene based-sulfide-stabilized silylium ions: synthesis, structure
 and application in catalysis.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1407
_journal_page_last               1414
_journal_paper_doi               10.1039/d1dt04009j
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'C57 H42 B F20 N S Si'
_chemical_formula_weight         1191.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-15 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                85.829(2)
_cell_angle_beta                 69.6571(17)
_cell_angle_gamma                89.1970(19)
_cell_formula_units_Z            2
_cell_length_a                   12.7325(8)
_cell_length_b                   13.4053(9)
_cell_length_c                   16.4281(10)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.05
_cell_measurement_theta_min      2.61
_cell_volume                     2622.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            63272
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.259
_diffrn_reflns_theta_min         1.523
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         10438
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0507
_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)+(0.0330P)²+3.0490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6697
_reflns_number_total             10438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04009j2.cif
_cod_data_source_block           AD152_a
_cod_depositor_comments          'Adding full bibliography for 7709260.cif.'
_cod_database_code               7709260
_shelx_shelxl_version_number     2018/3
_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   0.933
_shelx_estimated_absorpt_t_max   0.971
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.11743(6) 0.88557(6) 0.34619(5) 0.0381(2) Uani 1 1 d . . . . .
Si1 Si 0.23333(7) 0.76181(6) 0.27968(6) 0.0366(2) Uani 1 1 d . . . . .
N1 N 0.16994(19) 0.75071(17) 0.20259(15) 0.0312(5) Uani 1 1 d . . . . .
C1 C 0.0280(2) 0.8578(2) 0.2902(2) 0.0376(7) Uani 1 1 d . . . . .
C2 C 0.0644(2) 0.7928(2) 0.22678(19) 0.0339(7) Uani 1 1 d . . . . .
C3 C -0.0353(3) 0.7644(2) 0.2046(2) 0.0418(8) Uani 1 1 d . . . . .
H3 H -0.019389 0.738968 0.145793 0.050 Uiso 1 1 calc R U . . .
C4 C -0.1060(3) 0.6939(2) 0.2841(2) 0.0492(9) Uani 1 1 d . . . . .
H4A H -0.169028 0.662735 0.272679 0.059 Uiso 1 1 calc R U . . .
H4B H -0.059091 0.640649 0.298143 0.059 Uiso 1 1 calc R U . . .
C5 C -0.1494(3) 0.7654(3) 0.3591(2) 0.0533(9) Uani 1 1 d . . . . .
H5A H -0.232292 0.767852 0.381372 0.064 Uiso 1 1 calc R U . . .
H5B H -0.123207 0.744469 0.407762 0.064 Uiso 1 1 calc R U . . .
C6 C -0.0976(2) 0.8676(2) 0.3145(2) 0.0448(8) Uani 1 1 d . . . . .
H6 H -0.131710 0.928029 0.345434 0.054 Uiso 1 1 calc R U . . .
C7 C -0.1032(3) 0.8609(3) 0.2226(2) 0.0497(9) Uani 1 1 d . . . . .
H7A H -0.180648 0.852588 0.223338 0.060 Uiso 1 1 calc R U . . .
H7B H -0.065685 0.918296 0.181869 0.060 Uiso 1 1 calc R U . . .
C8 C 0.1877(2) 1.0019(2) 0.29590(19) 0.0358(7) Uani 1 1 d . . . . .
C9 C 0.1540(3) 1.0602(3) 0.2380(2) 0.0469(8) Uani 1 1 d . . . . .
H9 H 0.093871 1.039482 0.221200 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2093(3) 1.1499(3) 0.2045(3) 0.0621(10) Uani 1 1 d . . . . .
H10 H 0.186314 1.192334 0.165002 0.074 Uiso 1 1 calc R U . . .
C11 C 0.2984(3) 1.1783(3) 0.2282(3) 0.0639(11) Uani 1 1 d . . . . .
H11 H 0.336959 1.239629 0.204250 0.077 Uiso 1 1 calc R U . . .
C12 C 0.3307(3) 1.1185(3) 0.2858(3) 0.0587(10) Uani 1 1 d . . . . .
H12 H 0.392156 1.138213 0.301380 0.070 Uiso 1 1 calc R U . . .
C13 C 0.2748(3) 1.0296(2) 0.3215(2) 0.0479(8) Uani 1 1 d . . . . .
H13 H 0.295725 0.988448 0.362774 0.057 Uiso 1 1 calc R U . . .
C14 C 0.2231(2) 0.7147(2) 0.11675(18) 0.0292(6) Uani 1 1 d . . . . .
C15 C 0.2289(2) 0.6119(2) 0.10783(18) 0.0312(7) Uani 1 1 d . . . . .
C16 C 0.2873(2) 0.5799(2) 0.02506(19) 0.0367(7) Uani 1 1 d . . . . .
H16 H 0.294057 0.510317 0.017198 0.044 Uiso 1 1 calc R U . . .
C17 C 0.3354(3) 0.6475(2) -0.0454(2) 0.0405(8) Uani 1 1 d . . . . .
H17 H 0.375280 0.624089 -0.100830 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3257(2) 0.7481(2) -0.0356(2) 0.0386(7) Uani 1 1 d . . . . .
H18 H 0.357774 0.793704 -0.084966 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2697(2) 0.7850(2) 0.04550(19) 0.0340(7) Uani 1 1 d . . . . .
C20 C 0.1727(3) 0.5349(2) 0.1815(2) 0.0365(7) Uani 1 1 d . . . . .
H20 H 0.134805 0.571214 0.234910 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2565(3) 0.4638(3) 0.2007(2) 0.0582(10) Uani 1 1 d . . . . .
H21A H 0.217134 0.416249 0.249761 0.087 Uiso 1 1 calc R U . . .
H21B H 0.311589 0.502086 0.215522 0.087 Uiso 1 1 calc R U . . .
H21C H 0.294984 0.427245 0.149259 0.087 Uiso 1 1 calc R U . . .
C22 C 0.0835(3) 0.4770(3) 0.1623(2) 0.0590(10) Uani 1 1 d . . . . .
H22A H 0.030053 0.523830 0.150150 0.088 Uiso 1 1 calc R U . . .
H22B H 0.043942 0.431291 0.212708 0.088 Uiso 1 1 calc R U . . .
H22C H 0.118846 0.438477 0.111476 0.088 Uiso 1 1 calc R U . . .
C23 C 0.2589(3) 0.8963(2) 0.0537(2) 0.0450(8) Uani 1 1 d . . . . .
H23 H 0.229750 0.907789 0.117140 0.054 Uiso 1 1 calc R U . . .
C24 C 0.3719(3) 0.9504(3) 0.0128(3) 0.0788(13) Uani 1 1 d . . . . .
H24A H 0.425548 0.920256 0.037645 0.118 Uiso 1 1 calc R U . . .
H24B H 0.362866 1.021232 0.024644 0.118 Uiso 1 1 calc R U . . .
H24C H 0.399660 0.944550 -0.050287 0.118 Uiso 1 1 calc R U . . .
C25 C 0.1741(3) 0.9389(3) 0.0140(3) 0.0635(11) Uani 1 1 d . . . . .
H25A H 0.200995 0.928957 -0.048430 0.095 Uiso 1 1 calc R U . . .
H25B H 0.165113 1.010506 0.022452 0.095 Uiso 1 1 calc R U . . .
H25C H 0.101795 0.904402 0.042430 0.095 Uiso 1 1 calc R U . . .
C26 C 0.1932(4) 0.6617(3) 0.3666(2) 0.0611(10) Uani 1 1 d . . . . .
H26A H 0.114726 0.642621 0.379522 0.092 Uiso 1 1 calc R U . . .
H26B H 0.202384 0.685046 0.418904 0.092 Uiso 1 1 calc R U . . .
H26C H 0.240947 0.603649 0.347990 0.092 Uiso 1 1 calc R U . . .
C27 C 0.3793(3) 0.8032(3) 0.2379(3) 0.0612(11) Uani 1 1 d . . . . .
H27A H 0.424775 0.754448 0.199111 0.092 Uiso 1 1 calc R U . . .
H27B H 0.406134 0.808840 0.286532 0.092 Uiso 1 1 calc R U . . .
H27C H 0.385655 0.868471 0.205471 0.092 Uiso 1 1 calc R U . . .
B1 B 0.2574(3) 0.7642(2) 0.6563(2) 0.0294(7) Uani 1 1 d . . . . .
F1 F 0.18624(15) 0.56854(12) 0.63471(11) 0.0448(4) Uani 1 1 d . . . . .
F2 F 0.01215(18) 0.51730(16) 0.59388(14) 0.0683(6) Uani 1 1 d . . . . .
F3 F -0.11923(17) 0.66011(19) 0.55300(14) 0.0752(7) Uani 1 1 d . . . . .
F4 F -0.06707(15) 0.85681(17) 0.55227(12) 0.0611(6) Uani 1 1 d . . . . .
F5 F 0.10209(14) 0.91011(13) 0.59687(11) 0.0451(4) Uani 1 1 d . . . . .
F6 F 0.31776(14) 0.89129(13) 0.49415(11) 0.0438(4) Uani 1 1 d . . . . .
F7 F 0.39515(16) 1.07850(14) 0.46566(13) 0.0597(6) Uani 1 1 d . . . . .
F8 F 0.43943(16) 1.17016(13) 0.59316(15) 0.0672(6) Uani 1 1 d . . . . .
F9 F 0.39498(16) 1.07160(14) 0.75196(14) 0.0594(5) Uani 1 1 d . . . . .
F10 F 0.30702(15) 0.89130(13) 0.78566(11) 0.0439(4) Uani 1 1 d . . . . .
F11 F 0.08669(14) 0.87922(13) 0.77722(11) 0.0432(4) Uani 1 1 d . . . . .
F12 F -0.03766(16) 0.82812(15) 0.94127(12) 0.0580(5) Uani 1 1 d . . . . .
F13 F -0.01020(17) 0.64804(16) 1.01787(11) 0.0627(6) Uani 1 1 d . . . . .
F14 F 0.14422(17) 0.51883(13) 0.92315(12) 0.0550(5) Uani 1 1 d . . . . .
F15 F 0.27498(14) 0.57013(12) 0.76255(11) 0.0421(4) Uani 1 1 d . . . . .
F16 F 0.43198(14) 0.72376(13) 0.73204(11) 0.0444(4) Uani 1 1 d . . . . .
F17 F 0.62603(16) 0.63457(16) 0.66197(14) 0.0652(6) Uani 1 1 d . . . . .
F18 F 0.68725(16) 0.57094(15) 0.49810(15) 0.0678(6) Uani 1 1 d . . . . .
F19 F 0.54375(17) 0.59724(14) 0.40813(12) 0.0584(5) Uani 1 1 d . . . . .
F20 F 0.34642(15) 0.67865(14) 0.47906(11) 0.0472(5) Uani 1 1 d . . . . .
C28 C 0.1575(2) 0.7423(2) 0.61634(17) 0.0319(7) Uani 1 1 d . . . . .
C29 C 0.1263(2) 0.6434(2) 0.61435(18) 0.0354(7) Uani 1 1 d . . . . .
C30 C 0.0365(3) 0.6149(3) 0.5937(2) 0.0458(8) Uani 1 1 d . . . . .
C31 C -0.0305(3) 0.6854(3) 0.5737(2) 0.0490(9) Uani 1 1 d . . . . .
C32 C -0.0042(3) 0.7843(3) 0.57365(19) 0.0441(8) Uani 1 1 d . . . . .
C33 C 0.0871(2) 0.8104(2) 0.59558(18) 0.0353(7) Uani 1 1 d . . . . .
C34 C 0.3027(2) 0.8813(2) 0.64207(18) 0.0294(6) Uani 1 1 d . . . . .
C35 C 0.3313(2) 0.9344(2) 0.56190(19) 0.0347(7) Uani 1 1 d . . . . .
C36 C 0.3739(2) 1.0302(2) 0.5444(2) 0.0414(8) Uani 1 1 d . . . . .
C37 C 0.3958(2) 1.0768(2) 0.6082(2) 0.0444(9) Uani 1 1 d . . . . .
C38 C 0.3731(2) 1.0273(2) 0.6885(2) 0.0415(8) Uani 1 1 d . . . . .
C39 C 0.3272(2) 0.9325(2) 0.70369(19) 0.0345(7) Uani 1 1 d . . . . .
C40 C 0.1904(2) 0.7295(2) 0.76035(18) 0.0281(6) Uani 1 1 d . . . . .
C41 C 0.1066(2) 0.7889(2) 0.81139(19) 0.0330(7) Uani 1 1 d . . . . .
C42 C 0.0408(2) 0.7645(2) 0.8962(2) 0.0388(7) Uani 1 1 d . . . . .
C43 C 0.0536(3) 0.6739(3) 0.93503(19) 0.0414(8) Uani 1 1 d . . . . .
C44 C 0.1322(3) 0.6099(2) 0.8878(2) 0.0392(8) Uani 1 1 d . . . . .
C45 C 0.1987(2) 0.6381(2) 0.80306(19) 0.0325(7) Uani 1 1 d . . . . .
C46 C 0.3749(2) 0.7030(2) 0.61129(18) 0.0301(6) Uani 1 1 d . . . . .
C47 C 0.4542(2) 0.6907(2) 0.65143(19) 0.0350(7) Uani 1 1 d . . . . .
C48 C 0.5563(3) 0.6460(2) 0.6159(2) 0.0421(8) Uani 1 1 d . . . . .
C49 C 0.5873(3) 0.6137(2) 0.5342(2) 0.0456(8) Uani 1 1 d . . . . .
C50 C 0.5143(3) 0.6262(2) 0.4900(2) 0.0403(8) Uani 1 1 d . . . . .
C51 C 0.4118(2) 0.6691(2) 0.52820(19) 0.0341(7) Uani 1 1 d . . . . .
C52 C 0.4340(5) 0.4107(3) 0.8425(4) 0.0562(14) Uani 0.760(7) 1 d G U P A 1
H52 H 0.469337 0.465570 0.802872 0.067 Uiso 0.760(7) 1 calc R U P A 1
C53 C 0.3514(5) 0.3552(5) 0.8284(2) 0.0612(14) Uani 0.760(7) 1 d G U P A 1
H53 H 0.330239 0.372042 0.779096 0.073 Uiso 0.760(7) 1 calc R U P A 1
C54 C 0.2997(3) 0.2750(5) 0.8864(5) 0.0665(14) Uani 0.760(7) 1 d G U P A 1
H54 H 0.243234 0.236992 0.876726 0.080 Uiso 0.760(7) 1 calc R U P A 1
C55 C 0.3306(5) 0.2503(3) 0.9585(4) 0.0669(15) Uani 0.760(7) 1 d G U P A 1
H55 H 0.295326 0.195470 0.998132 0.080 Uiso 0.760(7) 1 calc R U P A 1
C56 C 0.4133(5) 0.3059(6) 0.9726(2) 0.0592(14) Uani 0.760(7) 1 d G U P A 1
H56 H 0.434422 0.288996 1.021909 0.071 Uiso 0.760(7) 1 calc R U P A 1
C57 C 0.4650(3) 0.3861(5) 0.9146(5) 0.0540(13) Uani 0.760(7) 1 d G U P A 1
H57 H 0.521429 0.424047 0.924281 0.065 Uiso 0.760(7) 1 calc R U P A 1
C52' C 0.3971(18) 0.3896(14) 0.8260(7) 0.059(2) Uani 0.240(7) 1 d G U P A 2
H52' H 0.404222 0.432726 0.775822 0.071 Uiso 0.240(7) 1 calc R U P A 2
C53' C 0.4605(11) 0.4075(9) 0.8774(15) 0.056(2) Uani 0.240(7) 1 d G U P A 2
H53' H 0.510989 0.462993 0.862341 0.067 Uiso 0.240(7) 1 calc R U P A 2
C54' C 0.4501(14) 0.3444(17) 0.9508(13) 0.055(2) Uani 0.240(7) 1 d G U P A 2
H54' H 0.493494 0.356677 0.985913 0.066 Uiso 0.240(7) 1 calc R U P A 2
C55' C 0.3763(18) 0.2633(13) 0.9728(7) 0.059(2) Uani 0.240(7) 1 d G U P A 2
H55' H 0.369233 0.220093 1.022967 0.071 Uiso 0.240(7) 1 calc R U P A 2
C56' C 0.3129(12) 0.2453(10) 0.9214(15) 0.064(2) Uani 0.240(7) 1 d G U P A 2
H56' H 0.262466 0.189824 0.936450 0.077 Uiso 0.240(7) 1 calc R U P A 2
C57' C 0.3233(15) 0.3084(18) 0.8480(13) 0.062(2) Uani 0.240(7) 1 d G U P A 2
H57' H 0.279959 0.296140 0.812876 0.075 Uiso 0.240(7) 1 calc R U P A 2
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 S1 C8 106.71(15) . . ?
C1 S1 Si1 89.09(10) . . ?
C8 S1 Si1 106.11(10) . . ?
N1 Si1 C27 116.09(15) . . ?
N1 Si1 C26 113.15(14) . . ?
C27 Si1 C26 117.65(19) . . ?
N1 Si1 S1 94.01(9) . . ?
C27 Si1 S1 111.50(13) . . ?
C26 Si1 S1 100.49(14) . . ?
C2 N1 C14 121.4(2) . . ?
C2 N1 Si1 112.39(19) . . ?
C14 N1 Si1 125.72(18) . . ?
C2 C1 C6 108.2(3) . . ?
C2 C1 S1 118.0(2) . . ?
C6 C1 S1 131.1(2) . . ?
C1 C2 N1 123.0(3) . . ?
C1 C2 C3 106.8(3) . . ?
N1 C2 C3 129.2(3) . . ?
C2 C3 C7 100.4(2) . . ?
C2 C3 C4 104.2(3) . . ?
C7 C3 C4 100.7(3) . . ?
C2 C3 H3 116.4 . . ?
C7 C3 H3 116.4 . . ?
C4 C3 H3 116.4 . . ?
C5 C4 C3 103.5(3) . . ?
C5 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.0 . . ?
C6 C5 C4 102.9(3) . . ?
C6 C5 H5A 111.2 . . ?
C4 C5 H5A 111.2 . . ?
C6 C5 H5B 111.2 . . ?
C4 C5 H5B 111.2 . . ?
H5A C5 H5B 109.1 . . ?
C1 C6 C5 106.6(3) . . ?
C1 C6 C7 97.7(2) . . ?
C5 C6 C7 101.1(3) . . ?
C1 C6 H6 116.3 . . ?
C5 C6 H6 116.3 . . ?
C7 C6 H6 116.3 . . ?
C3 C7 C6 94.8(2) . . ?
C3 C7 H7A 112.8 . . ?
C6 C7 H7A 112.8 . . ?
C3 C7 H7B 112.8 . . ?
C6 C7 H7B 112.8 . . ?
H7A C7 H7B 110.2 . . ?
C9 C8 C13 122.3(3) . . ?
C9 C8 S1 121.7(2) . . ?
C13 C8 S1 116.0(2) . . ?
C8 C9 C10 118.4(3) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 118.4(3) . . ?
C8 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C15 C14 C19 122.2(3) . . ?
C15 C14 N1 119.1(2) . . ?
C19 C14 N1 118.7(2) . . ?
C14 C15 C16 117.4(3) . . ?
C14 C15 C20 123.5(3) . . ?
C16 C15 C20 119.1(3) . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 117.5(3) . . ?
C18 C19 C23 119.9(3) . . ?
C14 C19 C23 122.6(3) . . ?
C15 C20 C22 110.8(3) . . ?
C15 C20 C21 112.0(3) . . ?
C22 C20 C21 110.5(3) . . ?
C15 C20 H20 107.8 . . ?
C22 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C24 111.8(3) . . ?
C19 C23 C25 110.4(3) . . ?
C24 C23 C25 110.9(3) . . ?
C19 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34 B1 C46 102.0(2) . . ?
C34 B1 C40 112.0(2) . . ?
C46 B1 C40 114.2(2) . . ?
C34 B1 C28 115.3(2) . . ?
C46 B1 C28 114.2(2) . . ?
C40 B1 C28 99.7(2) . . ?
C33 C28 C29 112.7(3) . . ?
C33 C28 B1 127.8(3) . . ?
C29 C28 B1 118.7(3) . . ?
F1 C29 C30 115.7(3) . . ?
F1 C29 C28 119.4(2) . . ?
C30 C29 C28 124.8(3) . . ?
F2 C30 C31 119.2(3) . . ?
F2 C30 C29 120.8(3) . . ?
C31 C30 C29 120.0(3) . . ?
F3 C31 C30 121.6(3) . . ?
F3 C31 C32 120.0(3) . . ?
C30 C31 C32 118.3(3) . . ?
F4 C32 C31 120.3(3) . . ?
F4 C32 C33 119.7(3) . . ?
C31 C32 C33 120.0(3) . . ?
F5 C33 C28 121.2(3) . . ?
F5 C33 C32 114.7(3) . . ?
C28 C33 C32 124.1(3) . . ?
C35 C34 C39 113.2(3) . . ?
C35 C34 B1 121.4(3) . . ?
C39 C34 B1 125.0(2) . . ?
F6 C35 C36 115.8(3) . . ?
F6 C35 C34 119.6(3) . . ?
C36 C35 C34 124.6(3) . . ?
F7 C36 C37 119.6(3) . . ?
F7 C36 C35 121.1(3) . . ?
C37 C36 C35 119.2(3) . . ?
F8 C37 C36 121.0(3) . . ?
F8 C37 C38 119.7(3) . . ?
C36 C37 C38 119.3(3) . . ?
F9 C38 C37 120.1(3) . . ?
F9 C38 C39 120.5(3) . . ?
C37 C38 C39 119.4(3) . . ?
F10 C39 C38 114.2(3) . . ?
F10 C39 C34 121.5(2) . . ?
C38 C39 C34 124.2(3) . . ?
C41 C40 C45 112.7(3) . . ?
C41 C40 B1 120.3(2) . . ?
C45 C40 B1 126.6(3) . . ?
F11 C41 C42 115.6(3) . . ?
F11 C41 C40 119.2(2) . . ?
C42 C41 C40 125.2(3) . . ?
F12 C42 C43 119.7(3) . . ?
F12 C42 C41 120.9(3) . . ?
C43 C42 C41 119.4(3) . . ?
F13 C43 C42 120.5(3) . . ?
F13 C43 C44 120.8(3) . . ?
C42 C43 C44 118.7(3) . . ?
F14 C44 C43 120.2(3) . . ?
F14 C44 C45 119.6(3) . . ?
C43 C44 C45 120.2(3) . . ?
F15 C45 C44 115.6(3) . . ?
F15 C45 C40 120.7(3) . . ?
C44 C45 C40 123.7(3) . . ?
C47 C46 C51 112.5(3) . . ?
C47 C46 B1 121.4(3) . . ?
C51 C46 B1 125.7(3) . . ?
F16 C47 C48 115.9(3) . . ?
F16 C47 C46 119.4(3) . . ?
C48 C47 C46 124.7(3) . . ?
F17 C48 C49 120.1(3) . . ?
F17 C48 C47 120.0(3) . . ?
C49 C48 C47 119.9(3) . . ?
F18 C49 C48 120.7(3) . . ?
F18 C49 C50 120.9(3) . . ?
C48 C49 C50 118.4(3) . . ?
F19 C50 C49 119.7(3) . . ?
F19 C50 C51 120.0(3) . . ?
C49 C50 C51 120.3(3) . . ?
F20 C51 C50 115.7(3) . . ?
F20 C51 C46 120.1(3) . . ?
C50 C51 C46 124.2(3) . . ?
C53 C52 C57 120.0 . . ?
C53 C52 H52 120.0 . . ?
C57 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C52 120.0 . . ?
C56 C57 H57 120.0 . . ?
C52 C57 H57 120.0 . . ?
C53' C52' C57' 120.0 . . ?
C53' C52' H52' 120.0 . . ?
C57' C52' H52' 120.0 . . ?
C54' C53' C52' 120.0 . . ?
C54' C53' H53' 120.0 . . ?
C52' C53' H53' 120.0 . . ?
C53' C54' C55' 120.0 . . ?
C53' C54' H54' 120.0 . . ?
C55' C54' H54' 120.0 . . ?
C54' C55' C56' 120.0 . . ?
C54' C55' H55' 120.0 . . ?
C56' C55' H55' 120.0 . . ?
C57' C56' C55' 120.0 . . ?
C57' C56' H56' 120.0 . . ?
C55' C56' H56' 120.0 . . ?
C56' C57' C52' 120.0 . . ?
C56' C57' H57' 120.0 . . ?
C52' C57' H57' 120.0 . . ?
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
S1 C1 1.753(3) . ?
S1 C8 1.803(3) . ?
S1 Si1 2.2799(12) . ?
Si1 N1 1.737(2) . ?
Si1 C27 1.823(3) . ?
Si1 C26 1.826(4) . ?
N1 C2 1.387(4) . ?
N1 C14 1.451(3) . ?
C1 C2 1.357(4) . ?
C1 C6 1.514(4) . ?
C2 C3 1.499(4) . ?
C3 C7 1.535(4) . ?
C3 C4 1.560(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.557(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.546(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.546(5) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.366(4) . ?
C8 C13 1.380(4) . ?
C9 C10 1.379(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.363(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.394(4) . ?
C14 C19 1.407(4) . ?
C15 C16 1.400(4) . ?
C15 C20 1.510(4) . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(4) . ?
C18 H18 0.9500 . ?
C19 C23 1.508(4) . ?
C20 C22 1.517(4) . ?
C20 C21 1.520(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.528(5) . ?
C23 C25 1.528(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
B1 C34 1.652(4) . ?
B1 C46 1.656(4) . ?
B1 C40 1.658(4) . ?
B1 C28 1.659(4) . ?
F1 C29 1.345(3) . ?
F2 C30 1.349(4) . ?
F3 C31 1.343(3) . ?
F4 C32 1.353(4) . ?
F5 C33 1.356(3) . ?
F6 C35 1.353(3) . ?
F7 C36 1.343(3) . ?
F8 C37 1.347(3) . ?
F9 C38 1.346(4) . ?
F10 C39 1.356(3) . ?
F11 C41 1.355(3) . ?
F12 C42 1.352(4) . ?
F13 C43 1.343(3) . ?
F14 C44 1.344(3) . ?
F15 C45 1.353(3) . ?
F16 C47 1.361(3) . ?
F17 C48 1.353(4) . ?
F18 C49 1.343(4) . ?
F19 C50 1.349(3) . ?
F20 C51 1.345(3) . ?
C28 C33 1.378(4) . ?
C28 C29 1.395(4) . ?
C29 C30 1.366(4) . ?
C30 C31 1.362(5) . ?
C31 C32 1.372(5) . ?
C32 C33 1.388(4) . ?
C34 C35 1.382(4) . ?
C34 C39 1.385(4) . ?
C35 C36 1.373(4) . ?
C36 C37 1.367(5) . ?
C37 C38 1.370(5) . ?
C38 C39 1.376(4) . ?
C40 C41 1.388(4) . ?
C40 C45 1.389(4) . ?
C41 C42 1.371(4) . ?
C42 C43 1.365(4) . ?
C43 C44 1.368(5) . ?
C44 C45 1.382(4) . ?
C46 C47 1.387(4) . ?
C46 C51 1.389(4) . ?
C47 C48 1.376(4) . ?
C48 C49 1.362(5) . ?
C49 C50 1.366(5) . ?
C50 C51 1.376(4) . ?
C52 C53 1.3900 . ?
C52 C57 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C52' C53' 1.3900 . ?
C52' C57' 1.3900 . ?
C52' H52' 0.9500 . ?
C53' C54' 1.3900 . ?
C53' H53' 0.9500 . ?
C54' C55' 1.3900 . ?
C54' H54' 0.9500 . ?
C55' C56' 1.3900 . ?
C55' H55' 0.9500 . ?
C56' C57' 1.3900 . ?
C56' H56' 0.9500 . ?
C57' H57' 0.9500 . ?
