# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_AD152_a
_database_code_depnum_ccdc_archive 'CCDC 2115945'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse 
France
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H42 B F20 N S Si'
_chemical_formula_weight         1191.87

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7325(8)
_cell_length_b                   13.4053(9)
_cell_length_c                   16.4281(10)
_cell_angle_alpha                85.829(2)
_cell_angle_beta                 69.6571(17)
_cell_angle_gamma                89.1970(19)
_cell_volume                     2622.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      22.05

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.197
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6876
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63272
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.523
_diffrn_reflns_theta_max         26.259
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10438
_reflns_number_gt                6697
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+3.0490P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10438
_refine_ls_number_parameters     767
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 . ?

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 . . ?

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.053



#===END
