# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_m21416
_database_code_depnum_ccdc_archive 'CCDC 2181075'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: https://xray.uky.edu/Resources/scripts/ciffix 
_audit_update_record             
;
2022-06-22 deposited with the CCDC.	2022-09-18 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         'C40 H45 F S2 Si2'
_chemical_formula_sum            'C40 H45 F S2 Si2'
_chemical_formula_weight         665.06

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'
S S 0.1246 0.1234 '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'

_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                   7.4536(7)
_cell_length_b                   7.9010(7)
_cell_length_c                   33.361(3)
_cell_angle_alpha                86.826(3)
_cell_angle_beta                 84.026(3)
_cell_angle_gamma                70.160(3)
_cell_volume                     1837.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.50

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.242
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            45329
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.456
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.991

_reflns_number_total             8288
_reflns_number_gt                5708
_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       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+5.3833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8288
_refine_ls_number_parameters     487
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.1701
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.103
_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
C1 C 0.5507(5) 0.3359(5) 0.29935(10) 0.0190(7) Uani 1 1 d . . . . .
C2 C 0.5190(5) 0.4983(5) 0.27926(10) 0.0182(7) Uani 1 1 d . . . . .
S3 S 0.37533(14) 0.70718(12) 0.29908(3) 0.0241(2) Uani 1 1 d . . . . .
C4 C 0.4228(5) 0.8140(5) 0.25417(11) 0.0221(8) Uani 1 1 d . . . . .
C5 C 0.3649(6) 0.9988(5) 0.24192(11) 0.0267(9) Uani 1 1 d . . . . .
H5 H 0.284595 1.097166 0.257676 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4440(6) 1.0098(5) 0.20413(11) 0.0263(9) Uani 1 1 d . . . . .
F1 F 0.4257(4) 1.1621(3) 0.18234(7) 0.0367(6) Uani 1 1 d . . . . .
S7 S 0.58448(15) 0.80836(12) 0.18196(3) 0.0253(2) Uani 1 1 d . . . . .
C8 C 0.5400(5) 0.6975(5) 0.22552(11) 0.0212(8) Uani 1 1 d . . . . .
C9 C 0.6023(5) 0.5117(5) 0.23885(10) 0.0188(7) Uani 1 1 d . . . . .
C10 C 0.7215(5) 0.3590(5) 0.21952(9) 0.0186(7) Uani 1 1 d . . . . .
C11 C 0.7651(5) 0.1875(5) 0.24009(10) 0.0183(7) Uani 1 1 d . . . . .
C12 C 0.8894(5) 0.0301(5) 0.22211(10) 0.0215(8) Uani 1 1 d . . . . .
H12 H 0.949405 0.037538 0.195840 0.026 Uiso 1 1 calc R U . . .
C13 C 0.9279(5) -0.1370(5) 0.24141(10) 0.0205(8) Uani 1 1 d . . . . .
C14 C 1.0525(6) -0.2993(5) 0.22227(11) 0.0253(8) Uani 1 1 d . . . . .
H14 H 1.113212 -0.292949 0.196013 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0836(6) -0.4603(5) 0.24138(11) 0.0276(9) Uani 1 1 d . . . . .
H15 H 1.166378 -0.566187 0.228398 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9941(6) -0.4742(5) 0.28085(11) 0.0269(9) Uani 1 1 d . . . . .
H16 H 1.016351 -0.588878 0.293707 0.032 Uiso 1 1 calc R U . . .
C17 C 0.8778(6) -0.3246(5) 0.29994(11) 0.0252(8) Uani 1 1 d . . . . .
H17 H 0.820460 -0.335232 0.326324 0.030 Uiso 1 1 calc R U . . .
C18 C 0.8398(5) -0.1509(5) 0.28106(10) 0.0203(8) Uani 1 1 d . . . . .
C19 C 0.7182(5) 0.0047(5) 0.29939(10) 0.0211(8) Uani 1 1 d . . . . .
H19 H 0.659575 -0.003919 0.325746 0.025 Uiso 1 1 calc R U . . .
C20 C 0.6787(5) 0.1741(5) 0.2804(1) 0.0175(7) Uani 1 1 d . . . . .
C21 C 0.4525(5) 0.3256(5) 0.33825(10) 0.0194(7) Uani 1 1 d . . . . .
C22 C 0.3629(5) 0.3156(5) 0.36994(10) 0.0218(8) Uani 1 1 d . . . . .
Si1 Si 0.19951(15) 0.29499(13) 0.41354(3) 0.0200(2) Uani 1 1 d D . . . .
C23 C 0.3310(7) 0.0967(5) 0.44457(11) 0.0437(13) Uani 1 1 d D . . . .
C24 C 0.4695(7) -0.0603(5) 0.42476(13) 0.0400(11) Uani 1 1 d D . . . .
H24A H 0.522306 -0.153622 0.445060 0.060 Uiso 1 1 calc R U . . .
H24B H 0.573209 -0.026193 0.410017 0.060 Uiso 1 1 calc R U . . .
H24C H 0.406025 -0.106764 0.405882 0.060 Uiso 1 1 calc R U . . .
C25 C 0.2432(6) 0.0745(6) 0.48349(11) 0.0375(11) Uani 1 1 d D . . . .
H25A H 0.275197 -0.041272 0.496146 0.045 Uiso 1 1 calc R U . . .
H25B H 0.152569 0.175535 0.496840 0.045 Uiso 1 1 calc R U . . .
C26 C -0.0063(7) 0.2584(7) 0.39238(14) 0.0499(13) Uani 1 1 d D . . . .
H26 H -0.057667 0.370176 0.375601 0.060 Uiso 1 1 calc R U . . .
C27 C 0.0465(8) 0.1156(7) 0.36214(13) 0.0485(13) Uani 1 1 d D . . . .
H27A H 0.104351 -0.001811 0.375248 0.073 Uiso 1 1 calc R U . . .
H27B H 0.138570 0.136956 0.341028 0.073 Uiso 1 1 calc R U . . .
H27C H -0.068479 0.116976 0.350104 0.073 Uiso 1 1 calc R U . . .
C28 C -0.1738(7) 0.2662(9) 0.42168(15) 0.0600(16) Uani 1 1 d D . . . .
H28A H -0.274962 0.249336 0.407478 0.090 Uiso 1 1 calc R U . . .
H28B H -0.222219 0.383618 0.434581 0.090 Uiso 1 1 calc R U . . .
H28C H -0.134482 0.170824 0.442274 0.090 Uiso 1 1 calc R U . . .
C29 C 0.1211(6) 0.5103(5) 0.44207(11) 0.0306(10) Uani 1 1 d D . . . .
H29 H 0.023113 0.501982 0.464242 0.037 Uiso 1 1 calc R U . . .
C30 C 0.2856(7) 0.5355(7) 0.46161(15) 0.0529(14) Uani 1 1 d D . . . .
H30A H 0.388048 0.536816 0.440784 0.079 Uiso 1 1 calc R U . . .
H30B H 0.334961 0.436137 0.480841 0.079 Uiso 1 1 calc R U . . .
H30C H 0.239718 0.649763 0.475811 0.079 Uiso 1 1 calc R U . . .
C31 C 0.0238(8) 0.6712(6) 0.41484(13) 0.0600(17) Uani 1 1 d D . . . .
H31A H -0.019460 0.781637 0.430434 0.090 Uiso 1 1 calc R U . . .
H31B H -0.086458 0.653427 0.404398 0.090 Uiso 1 1 calc R U . . .
H31C H 0.115260 0.681333 0.392292 0.090 Uiso 1 1 calc R U . . .
C32 C 0.8003(6) 0.3704(5) 0.17873(10) 0.0222(8) Uani 1 1 d . . . . .
C33 C 0.8648(6) 0.3759(5) 0.14423(11) 0.0291(9) Uani 1 1 d . . . . .
Si2 Si 0.9890(4) 0.3969(4) 0.09402(8) 0.0222(5) Uani 0.5 1 d D . P A 1
C34 C 1.1729(17) 0.1759(13) 0.0807(5) 0.0421(14) Uani 0.5 1 d D . P A 1
C35 C 1.209(2) 0.0285(15) 0.1078(6) 0.028(3) Uani 0.5 1 d D U P A 1
H35A H 1.292604 -0.086566 0.099392 0.034 Uiso 0.5 1 calc R U P A 1
H35B H 1.149049 0.043827 0.134565 0.034 Uiso 0.5 1 calc R U P A 1
C36 C 1.265(5) 0.152(4) 0.0394(7) 0.0531(19) Uani 0.5 1 d D . P A 1
H36A H 1.351365 0.027480 0.036282 0.080 Uiso 0.5 1 calc R U P A 1
H36B H 1.338558 0.234064 0.034053 0.080 Uiso 0.5 1 calc R U P A 1
H36C H 1.166987 0.178438 0.020397 0.080 Uiso 0.5 1 calc R U P A 1
C37 C 0.7968(9) 0.4537(8) 0.05853(19) 0.0268(16) Uani 0.5 1 d D . P A 1
H37 H 0.858633 0.470524 0.031245 0.032 Uiso 0.5 1 calc R U P A 1
C38 C 0.7179(18) 0.3043(13) 0.0550(3) 0.037(3) Uani 0.5 1 d D . P A 1
H38A H 0.662588 0.277553 0.081569 0.055 Uiso 0.5 1 calc R U P A 1
H38B H 0.821149 0.196609 0.045084 0.055 Uiso 0.5 1 calc R U P A 1
H38C H 0.618415 0.341236 0.036184 0.055 Uiso 0.5 1 calc R U P A 1
C39 C 0.6382(12) 0.6314(10) 0.0683(3) 0.033(2) Uani 0.5 1 d D U P A 1
H39A H 0.545646 0.659321 0.048045 0.050 Uiso 0.5 1 calc R U P A 1
H39B H 0.693675 0.727562 0.068245 0.050 Uiso 0.5 1 calc R U P A 1
H39C H 0.573326 0.621757 0.095022 0.050 Uiso 0.5 1 calc R U P A 1
C40 C 1.0992(12) 0.577(1) 0.0960(2) 0.0251(19) Uani 0.5 1 d D U P A 1
H40 H 0.998298 0.683240 0.108868 0.030 Uiso 0.5 1 calc R U P A 1
C41 C 1.2639(11) 0.5184(10) 0.1228(2) 0.0336(19) Uani 0.5 1 d D . P A 1
H41A H 1.367931 0.416358 0.110719 0.050 Uiso 0.5 1 calc R U P A 1
H41B H 1.218985 0.482528 0.149493 0.050 Uiso 0.5 1 calc R U P A 1
H41C H 1.310782 0.618770 0.125434 0.050 Uiso 0.5 1 calc R U P A 1
C42 C 1.1606(13) 0.6404(12) 0.0541(2) 0.035(2) Uani 0.5 1 d D . P A 1
H42A H 1.202311 0.743919 0.056853 0.052 Uiso 0.5 1 calc R U P A 1
H42B H 1.052222 0.675470 0.037489 0.052 Uiso 0.5 1 calc R U P A 1
H42C H 1.266645 0.542371 0.041175 0.052 Uiso 0.5 1 calc R U P A 1
Si2' Si 0.9322(4) 0.3546(4) 0.08934(8) 0.0222(5) Uani 0.5 1 d D . P A 2
C34' C 1.1791(15) 0.1870(14) 0.0822(5) 0.0421(14) Uani 0.5 1 d D . P A 2
C35' C 1.243(2) 0.0499(15) 0.1114(6) 0.028(3) Uani 0.5 1 d D U P A 2
H35C H 1.342109 -0.059267 0.104028 0.034 Uiso 0.5 1 calc R U P A 2
H35D H 1.187272 0.066438 0.138422 0.034 Uiso 0.5 1 calc R U P A 2
C36' C 1.269(5) 0.157(4) 0.0407(7) 0.0531(19) Uani 0.5 1 d D . P A 2
H36D H 1.402942 0.078929 0.041098 0.080 Uiso 0.5 1 calc R U P A 2
H36E H 1.263185 0.272127 0.027571 0.080 Uiso 0.5 1 calc R U P A 2
H36F H 1.200466 0.098259 0.025700 0.080 Uiso 0.5 1 calc R U P A 2
C37' C 0.766(2) 0.2649(18) 0.0659(3) 0.057(4) Uani 0.5 1 d D . P A 2
H37' H 0.641376 0.360979 0.073704 0.069 Uiso 0.5 1 calc R U P A 2
C38' C 0.7290(13) 0.1100(11) 0.0862(3) 0.041(2) Uani 0.5 1 d D . P A 2
H38D H 0.618719 0.092971 0.075548 0.061 Uiso 0.5 1 calc R U P A 2
H38E H 0.701500 0.130948 0.115209 0.061 Uiso 0.5 1 calc R U P A 2
H38F H 0.841831 0.002062 0.081412 0.061 Uiso 0.5 1 calc R U P A 2
C39' C 0.7654(18) 0.2798(16) 0.0214(2) 0.057(3) Uani 0.5 1 d D . P A 2
H39D H 0.880733 0.189627 0.008990 0.085 Uiso 0.5 1 calc R U P A 2
H39E H 0.763455 0.400387 0.012248 0.085 Uiso 0.5 1 calc R U P A 2
H39F H 0.651554 0.259193 0.013500 0.085 Uiso 0.5 1 calc R U P A 2
C40' C 0.9221(10) 0.5788(8) 0.0664(2) 0.0322(18) Uani 0.5 1 d D . P A 2
H40' H 0.968830 0.560519 0.037240 0.039 Uiso 0.5 1 calc R U P A 2
C41' C 0.7176(13) 0.7136(12) 0.0688(3) 0.053(3) Uani 0.5 1 d D U P A 2
H41D H 0.666143 0.730956 0.097097 0.080 Uiso 0.5 1 calc R U P A 2
H41E H 0.637082 0.667049 0.054277 0.080 Uiso 0.5 1 calc R U P A 2
H41F H 0.718837 0.828865 0.056564 0.080 Uiso 0.5 1 calc R U P A 2
C42' C 1.0567(17) 0.6531(15) 0.0859(3) 0.055(3) Uani 0.5 1 d D U P A 2
H42D H 1.039954 0.775538 0.075525 0.082 Uiso 0.5 1 calc R U P A 2
H42E H 1.189661 0.575983 0.079407 0.082 Uiso 0.5 1 calc R U P A 2
H42F H 1.026532 0.655391 0.115202 0.082 Uiso 0.5 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
C1 C2 1.373(5) . ?
C1 C21 1.434(5) . ?
C1 C20 1.442(5) . ?
C2 C9 1.438(4) . ?
C2 S3 1.755(3) . ?
S3 C4 1.742(4) . ?
C4 C8 1.379(5) . ?
C4 C5 1.424(5) . ?
C5 C6 1.346(5) . ?
C5 H5 0.9500 . ?
C6 F1 1.345(4) . ?
C6 S7 1.736(4) . ?
S7 C8 1.716(4) . ?
C8 C9 1.441(5) . ?
C9 C10 1.378(5) . ?
C10 C11 1.434(5) . ?
C10 C32 1.436(4) . ?
C11 C12 1.396(5) . ?
C11 C20 1.444(4) . ?
C12 C13 1.388(5) . ?
C12 H12 0.9500 . ?
C13 C18 1.430(5) . ?
C13 C14 1.440(5) . ?
C14 C15 1.349(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.429(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.351(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.427(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(5) . ?
C19 C20 1.399(5) . ?
C19 H19 0.9500 . ?
C21 C22 1.204(5) . ?
C22 Si1 1.834(4) . ?
Si1 C23 1.865(4) . ?
Si1 C26 1.866(5) . ?
Si1 C29 1.879(4) . ?
C23 C25 1.421(5) . ?
C23 C24 1.456(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9500 . ?
C25 H25B 0.9500 . ?
C26 C27 1.479(6) . ?
C26 C28 1.490(6) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.521(6) . ?
C29 C31 1.533(5) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.205(5) . ?
C33 Si2' 1.849(5) . ?
C33 Si2 1.855(5) . ?
Si2 C34 1.860(6) . ?
Si2 C37 1.874(6) . ?
Si2 C40 1.875(6) . ?
C34 C35 1.402(7) . ?
C34 C36 1.465(7) . ?
C35 H35A 0.9500 . ?
C35 H35B 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.501(9) . ?
C37 C39 1.523(7) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.523(8) . ?
C40 C42 1.536(7) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Si2' C34' 1.867(7) . ?
Si2' C40' 1.871(6) . ?
Si2' C37' 1.873(8) . ?
C34' C35' 1.406(7) . ?
C34' C36' 1.469(7) . ?
C35' H35C 0.9500 . ?
C35' H35D 0.9500 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37' C38' 1.460(9) . ?
C37' C39' 1.484(8) . ?
C37' H37' 1.0000 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' C41' 1.531(8) . ?
C40' C42' 1.533(8) . ?
C40' H40' 1.0000 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?

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
C2 C1 C21 120.5(3) . . ?
C2 C1 C20 119.4(3) . . ?
C21 C1 C20 120.0(3) . . ?
C1 C2 C9 122.0(3) . . ?
C1 C2 S3 124.7(3) . . ?
C9 C2 S3 113.3(3) . . ?
C4 S3 C2 90.00(16) . . ?
C8 C4 C5 114.5(3) . . ?
C8 C4 S3 113.7(3) . . ?
C5 C4 S3 131.9(3) . . ?
C6 C5 C4 108.1(3) . . ?
C6 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
F1 C6 C5 126.0(3) . . ?
F1 C6 S7 117.4(3) . . ?
C5 C6 S7 116.7(3) . . ?
C8 S7 C6 88.67(18) . . ?
C4 C8 C9 113.8(3) . . ?
C4 C8 S7 112.1(3) . . ?
C9 C8 S7 134.1(3) . . ?
C10 C9 C2 120.0(3) . . ?
C10 C9 C8 130.8(3) . . ?
C2 C9 C8 109.3(3) . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 C32 120.4(3) . . ?
C11 C10 C32 119.8(3) . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 C20 118.2(3) . . ?
C10 C11 C20 120.0(3) . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C18 119.8(3) . . ?
C12 C13 C14 121.7(3) . . ?
C18 C13 C14 118.5(3) . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.1(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 122.5(3) . . ?
C19 C18 C13 118.6(3) . . ?
C17 C18 C13 118.8(3) . . ?
C18 C19 C20 122.3(3) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C1 122.2(3) . . ?
C19 C20 C11 119.1(3) . . ?
C1 C20 C11 118.7(3) . . ?
C22 C21 C1 176.7(4) . . ?
C21 C22 Si1 171.2(3) . . ?
C22 Si1 C23 107.75(18) . . ?
C22 Si1 C26 105.81(18) . . ?
C23 Si1 C26 111.1(2) . . ?
C22 Si1 C29 108.04(17) . . ?
C23 Si1 C29 112.25(18) . . ?
C26 Si1 C29 111.5(2) . . ?
C25 C23 C24 118.9(4) . . ?
C25 C23 Si1 117.1(3) . . ?
C24 C23 Si1 119.6(3) . . ?
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 120.0 . . ?
C23 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
C27 C26 C28 115.6(4) . . ?
C27 C26 Si1 115.2(3) . . ?
C28 C26 Si1 115.9(3) . . ?
C27 C26 H26 102.3 . . ?
C28 C26 H26 102.3 . . ?
Si1 C26 H26 102.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 112.1(4) . . ?
C30 C29 Si1 111.9(3) . . ?
C31 C29 Si1 110.6(3) . . ?
C30 C29 H29 107.3 . . ?
C31 C29 H29 107.3 . . ?
Si1 C29 H29 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C10 178.1(4) . . ?
C32 C33 Si2' 167.7(4) . . ?
C32 C33 Si2 171.8(4) . . ?
C33 Si2 C34 109.1(5) . . ?
C33 Si2 C37 104.6(3) . . ?
C34 Si2 C37 109.5(5) . . ?
C33 Si2 C40 108.7(3) . . ?
C34 Si2 C40 111.6(5) . . ?
C37 Si2 C40 113.2(3) . . ?
C35 C34 C36 119.9(9) . . ?
C35 C34 Si2 121.3(7) . . ?
C36 C34 Si2 118.4(8) . . ?
C34 C35 H35A 120.0 . . ?
C34 C35 H35B 120.0 . . ?
H35A C35 H35B 120.0 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 111.7(7) . . ?
C38 C37 Si2 113.0(5) . . ?
C39 C37 Si2 112.4(5) . . ?
C38 C37 H37 106.4 . . ?
C39 C37 H37 106.4 . . ?
Si2 C37 H37 106.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 111.5(6) . . ?
C41 C40 Si2 111.1(5) . . ?
C42 C40 Si2 113.2(5) . . ?
C41 C40 H40 106.9 . . ?
C42 C40 H40 106.9 . . ?
Si2 C40 H40 106.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C33 Si2' C34' 107.3(5) . . ?
C33 Si2' C40' 109.8(3) . . ?
C34' Si2' C40' 111.4(5) . . ?
C33 Si2' C37' 109.4(4) . . ?
C34' Si2' C37' 108.2(6) . . ?
C40' Si2' C37' 110.6(4) . . ?
C35' C34' C36' 118.4(8) . . ?
C35' C34' Si2' 119.9(8) . . ?
C36' C34' Si2' 117.1(10) . . ?
C34' C35' H35C 120.0 . . ?
C34' C35' H35D 120.0 . . ?
H35C C35' H35D 120.0 . . ?
C34' C36' H36D 109.5 . . ?
C34' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C34' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C38' C37' C39' 117.8(8) . . ?
C38' C37' Si2' 116.6(6) . . ?
C39' C37' Si2' 117.4(7) . . ?
C38' C37' H37' 99.6 . . ?
C39' C37' H37' 99.6 . . ?
Si2' C37' H37' 99.6 . . ?
C37' C38' H38D 109.5 . . ?
C37' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37' C39' H39D 109.5 . . ?
C37' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C41' C40' C42' 111.2(7) . . ?
C41' C40' Si2' 112.1(5) . . ?
C42' C40' Si2' 110.6(5) . . ?
C41' C40' H40' 107.6 . . ?
C42' C40' H40' 107.6 . . ?
Si2' C40' H40' 107.6 . . ?
C40' C41' H41D 109.5 . . ?
C40' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C40' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C40' C42' H42D 109.5 . . ?
C40' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C40' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?

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
C21 C1 C2 C9 -174.6(3) . . . . ?
C20 C1 C2 C9 3.1(5) . . . . ?
C21 C1 C2 S3 5.0(5) . . . . ?
C20 C1 C2 S3 -177.3(3) . . . . ?
C1 C2 S3 C4 -179.3(3) . . . . ?
C9 C2 S3 C4 0.3(3) . . . . ?
C2 S3 C4 C8 0.5(3) . . . . ?
C2 S3 C4 C5 -178.6(4) . . . . ?
C8 C4 C5 C6 -0.1(5) . . . . ?
S3 C4 C5 C6 179.0(3) . . . . ?
C4 C5 C6 F1 -178.7(4) . . . . ?
C4 C5 C6 S7 0.4(5) . . . . ?
F1 C6 S7 C8 178.7(3) . . . . ?
C5 C6 S7 C8 -0.5(3) . . . . ?
C5 C4 C8 C9 178.1(3) . . . . ?
S3 C4 C8 C9 -1.2(4) . . . . ?
C5 C4 C8 S7 -0.3(4) . . . . ?
S3 C4 C8 S7 -179.6(2) . . . . ?
C6 S7 C8 C4 0.4(3) . . . . ?
C6 S7 C8 C9 -177.5(4) . . . . ?
C1 C2 C9 C10 -1.5(5) . . . . ?
S3 C2 C9 C10 178.9(3) . . . . ?
C1 C2 C9 C8 178.7(3) . . . . ?
S3 C2 C9 C8 -1.0(4) . . . . ?
C4 C8 C9 C10 -178.5(4) . . . . ?
S7 C8 C9 C10 -0.6(7) . . . . ?
C4 C8 C9 C2 1.4(4) . . . . ?
S7 C8 C9 C2 179.3(3) . . . . ?
C2 C9 C10 C11 -1.3(5) . . . . ?
C8 C9 C10 C11 178.5(4) . . . . ?
C2 C9 C10 C32 178.0(3) . . . . ?
C8 C9 C10 C32 -2.2(6) . . . . ?
C9 C10 C11 C12 -178.1(4) . . . . ?
C32 C10 C11 C12 2.6(5) . . . . ?
C9 C10 C11 C20 2.3(5) . . . . ?
C32 C10 C11 C20 -176.9(3) . . . . ?
C10 C11 C12 C13 -178.1(4) . . . . ?
C20 C11 C12 C13 1.4(5) . . . . ?
C11 C12 C13 C18 -0.4(6) . . . . ?
C11 C12 C13 C14 178.4(4) . . . . ?
C12 C13 C14 C15 -178.4(4) . . . . ?
C18 C13 C14 C15 0.5(6) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C15 C16 C17 C18 0.9(6) . . . . ?
C16 C17 C18 C19 178.6(4) . . . . ?
C16 C17 C18 C13 -0.3(6) . . . . ?
C12 C13 C18 C19 -0.4(5) . . . . ?
C14 C13 C18 C19 -179.3(3) . . . . ?
C12 C13 C18 C17 178.5(3) . . . . ?
C14 C13 C18 C17 -0.4(5) . . . . ?
C17 C18 C19 C20 -178.7(4) . . . . ?
C13 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C1 179.4(3) . . . . ?
C18 C19 C20 C11 0.9(5) . . . . ?
C2 C1 C20 C19 179.5(3) . . . . ?
C21 C1 C20 C19 -2.7(5) . . . . ?
C2 C1 C20 C11 -2.0(5) . . . . ?
C21 C1 C20 C11 175.8(3) . . . . ?
C12 C11 C20 C19 -1.7(5) . . . . ?
C10 C11 C20 C19 177.9(3) . . . . ?
C12 C11 C20 C1 179.8(3) . . . . ?
C10 C11 C20 C1 -0.7(5) . . . . ?
C22 Si1 C23 C25 169.1(4) . . . . ?
C26 Si1 C23 C25 -75.4(4) . . . . ?
C29 Si1 C23 C25 50.3(5) . . . . ?
C22 Si1 C23 C24 -34.8(5) . . . . ?
C26 Si1 C23 C24 80.6(4) . . . . ?
C29 Si1 C23 C24 -153.7(4) . . . . ?
C22 Si1 C26 C27 49.7(4) . . . . ?
C23 Si1 C26 C27 -67.0(4) . . . . ?
C29 Si1 C26 C27 167.0(3) . . . . ?
C22 Si1 C26 C28 -170.7(4) . . . . ?
C23 Si1 C26 C28 72.6(5) . . . . ?
C29 Si1 C26 C28 -53.5(5) . . . . ?
C22 Si1 C29 C30 -67.7(3) . . . . ?
C23 Si1 C29 C30 51.0(4) . . . . ?
C26 Si1 C29 C30 176.5(3) . . . . ?
C22 Si1 C29 C31 58.1(4) . . . . ?
C23 Si1 C29 C31 176.8(3) . . . . ?
C26 Si1 C29 C31 -57.8(4) . . . . ?
C33 Si2 C34 C35 -3.7(15) . . . . ?
C37 Si2 C34 C35 -117.6(13) . . . . ?
C40 Si2 C34 C35 116.3(13) . . . . ?
C33 Si2 C34 C36 169(2) . . . . ?
C37 Si2 C34 C36 55(3) . . . . ?
C40 Si2 C34 C36 -71(2) . . . . ?
C33 Si2 C37 C38 -65.6(7) . . . . ?
C34 Si2 C37 C38 51.1(8) . . . . ?
C40 Si2 C37 C38 176.3(7) . . . . ?
C33 Si2 C37 C39 61.8(6) . . . . ?
C34 Si2 C37 C39 178.6(7) . . . . ?
C40 Si2 C37 C39 -56.3(7) . . . . ?
C33 Si2 C40 C41 68.4(6) . . . . ?
C34 Si2 C40 C41 -51.8(8) . . . . ?
C37 Si2 C40 C41 -175.9(5) . . . . ?
C33 Si2 C40 C42 -165.2(6) . . . . ?
C34 Si2 C40 C42 74.5(8) . . . . ?
C37 Si2 C40 C42 -49.5(7) . . . . ?
C32 C33 Si2' C34' -104.0(18) . . . . ?
C32 C33 Si2' C40' 134.8(17) . . . . ?
C32 C33 Si2' C37' 13.2(19) . . . . ?
C33 Si2' C34' C35' 28.3(14) . . . . ?
C40' Si2' C34' C35' 148.5(12) . . . . ?
C37' Si2' C34' C35' -89.7(13) . . . . ?
C33 Si2' C34' C36' -176(2) . . . . ?
C40' Si2' C34' C36' -56(2) . . . . ?
C37' Si2' C34' C36' 66(2) . . . . ?
C33 Si2' C37' C38' -46.7(12) . . . . ?
C34' Si2' C37' C38' 69.9(12) . . . . ?
C40' Si2' C37' C38' -167.8(9) . . . . ?
C33 Si2' C37' C39' 165.4(10) . . . . ?
C34' Si2' C37' C39' -78.0(13) . . . . ?
C40' Si2' C37' C39' 44.3(13) . . . . ?
C33 Si2' C40' C41' -66.1(6) . . . . ?
C34' Si2' C40' C41' 175.2(8) . . . . ?
C37' Si2' C40' C41' 54.7(8) . . . . ?
C33 Si2' C40' C42' 58.5(7) . . . . ?
C34' Si2' C40' C42' -60.2(8) . . . . ?
C37' Si2' C40' C42' 179.4(8) . . . . ?

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_m21291
_database_code_depnum_ccdc_archive 'CCDC 2181078'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: https://xray.uky.edu/Resources/scripts/ciffix 
_audit_update_record             
;
2022-06-22 deposited with the CCDC.	2022-09-18 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         'C40 H49 F S2 Si2'
_chemical_formula_sum            'C40 H49 F S2 Si2'
_chemical_formula_weight         669.09

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0303(5)
_cell_length_b                   14.9742(4)
_cell_length_c                   14.4415(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.035(1)
_cell_angle_gamma                90
_cell_volume                     3680.48(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9180
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.48

_exptl_crystal_description       slab
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.242
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            51440
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.960
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996

_reflns_number_total             8391
_reflns_number_gt                7378
_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       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+1.9732P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8391
_refine_ls_number_parameters     446
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.062
_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
Si1 Si 0.85007(2) 0.57134(2) 0.16175(3) 0.01663(9) Uani 1 1 d . . . . .
Si2 Si 0.21227(2) 0.56201(2) 0.41012(2) 0.01518(8) Uani 1 1 d . . . . .
C1 C 0.63028(7) 0.56019(8) 0.31960(9) 0.0144(2) Uani 1 1 d D . . . .
C2 C 0.59468(7) 0.63937(9) 0.34307(9) 0.0137(2) Uani 0.9738(6) 1 d D . P A 1
S3 S 0.63790(2) 0.74522(2) 0.33490(2) 0.01536(8) Uani 0.9738(6) 1 d D . P A 1
C4 C 0.55104(8) 0.79463(9) 0.37015(9) 0.0150(2) Uani 0.9738(6) 1 d D . P A 1
C5 C 0.52963(8) 0.88503(9) 0.38587(10) 0.0187(3) Uani 0.9738(6) 1 d D . P A 1
H5 H 0.562337 0.935687 0.378147 0.022 Uiso 0.9738(6) 1 calc R U P A 1
C6 C 0.45473(8) 0.88638(9) 0.4137(1) 0.0187(3) Uani 0.9738(6) 1 d D . P A 1
F1 F 0.41466(5) 0.95976(6) 0.43681(7) 0.0274(2) Uani 0.9738(6) 1 d D . P A 1
S7 S 0.40778(2) 0.78427(2) 0.42106(2) 0.01489(8) Uani 0.9738(6) 1 d D . P A 1
C8 C 0.49313(8) 0.73355(9) 0.38597(9) 0.0136(2) Uani 0.9738(6) 1 d D . P A 1
C9 C 0.51516(7) 0.64218(9) 0.37259(9) 0.0136(2) Uani 0.9738(6) 1 d D . P A 1
C2' C 0.5887(7) 0.6377(7) 0.3377(4) 0.0137(2) Uani 0.0262(6) 1 d D . P A 2
C3' C 0.5997(7) 0.7333(8) 0.3348(5) 0.01536(8) Uani 0.0262(6) 1 d D . P A 2
S4' S 0.6815(5) 0.7880(7) 0.3008(7) 0.01489(8) Uani 0.0262(6) 1 d D . P A 2
F1' F 0.6722(12) 0.9648(10) 0.3091(13) 0.0274(2) Uani 0.0262(6) 1 d D . P A 2
C5' C 0.6346(9) 0.8880(8) 0.3232(11) 0.0187(3) Uani 0.0262(6) 1 d D . P A 2
C6' C 0.5603(9) 0.8833(9) 0.3532(11) 0.0187(3) Uani 0.0262(6) 1 d D . P A 2
H6' H 0.527087 0.931992 0.367468 0.022 Uiso 0.0262(6) 1 calc R U P A 2
C7' C 0.5420(7) 0.7914(8) 0.3592(9) 0.0150(2) Uani 0.0262(6) 1 d D . P A 2
S8' S 0.4582(6) 0.7357(8) 0.3948(7) 0.0136(2) Uani 0.0262(6) 1 d D . P A 2
C9' C 0.5107(8) 0.6400(7) 0.3695(7) 0.0136(2) Uani 0.0262(6) 1 d D . P A 2
C10 C 0.47242(7) 0.56409(8) 0.38005(9) 0.0143(2) Uani 1 1 d D . . . .
C11 C 0.50954(7) 0.47941(8) 0.36412(8) 0.0138(2) Uani 1 1 d . . . . .
C12 C 0.47034(7) 0.39886(9) 0.37735(9) 0.0158(2) Uani 1 1 d . . . . .
H12 H 0.417670 0.400133 0.396885 0.019 Uiso 1 1 calc R U . . .
C13 C 0.50604(7) 0.31667(9) 0.36280(9) 0.0157(2) Uani 1 1 d . . . . .
C14 C 0.46678(8) 0.23370(9) 0.37742(9) 0.0192(3) Uani 1 1 d . . . . .
H14 H 0.414431 0.233887 0.398063 0.023 Uiso 1 1 calc R U . . .
C15 C 0.50324(8) 0.15463(9) 0.36223(9) 0.0209(3) Uani 1 1 d . . . . .
H15 H 0.476237 0.100163 0.372288 0.025 Uiso 1 1 calc R U . . .
C16 C 0.58183(8) 0.15288(9) 0.33127(9) 0.0209(3) Uani 1 1 d . . . . .
H16 H 0.606839 0.097198 0.321140 0.025 Uiso 1 1 calc R U . . .
C17 C 0.62120(8) 0.22999(9) 0.31616(9) 0.0188(3) Uani 1 1 d . . . . .
H17 H 0.673433 0.227681 0.295285 0.023 Uiso 1 1 calc R U . . .
C18 C 0.58507(7) 0.31466(9) 0.33126(9) 0.0156(2) Uani 1 1 d . . . . .
C19 C 0.62417(7) 0.39489(9) 0.31631(9) 0.0155(2) Uani 1 1 d . . . . .
H19 H 0.676027 0.393411 0.294199 0.019 Uiso 1 1 calc R U . . .
C20 C 0.58905(7) 0.47752(8) 0.33301(8) 0.0135(2) Uani 1 1 d . . . . .
C21 C 0.70548(7) 0.56116(8) 0.27844(9) 0.0152(2) Uani 1 1 d . . . . .
C22 C 0.76669(8) 0.56392(9) 0.23919(9) 0.0176(3) Uani 1 1 d . . . . .
C23 C 0.80879(8) 0.53792(11) 0.04407(10) 0.0251(3) Uani 1 1 d . . . . .
H23 H 0.852186 0.541361 -0.000650 0.030 Uiso 1 1 calc R U . . .
C24 C 0.74344(10) 0.60221(12) 0.01060(12) 0.0333(4) Uani 1 1 d . . . . .
H24A H 0.765178 0.662419 0.004414 0.050 Uiso 1 1 calc R U . . .
H24B H 0.701739 0.603074 0.055645 0.050 Uiso 1 1 calc R U . . .
H24C H 0.721710 0.582127 -0.049604 0.050 Uiso 1 1 calc R U . . .
C25 C 0.77811(10) 0.44180(11) 0.04404(12) 0.0343(4) Uani 1 1 d . . . . .
H25A H 0.752551 0.428417 -0.016236 0.051 Uiso 1 1 calc R U . . .
H25B H 0.740059 0.434893 0.092869 0.051 Uiso 1 1 calc R U . . .
H25C H 0.822089 0.400580 0.055458 0.051 Uiso 1 1 calc R U . . .
C26 C 0.93209(8) 0.49575(10) 0.2059(1) 0.0247(3) Uani 1 1 d . . . . .
H26 H 0.963597 0.530703 0.253070 0.030 Uiso 1 1 calc R U . . .
C27 C 0.90281(11) 0.41186(12) 0.25508(14) 0.0426(5) Uani 1 1 d . . . . .
H27A H 0.873583 0.374107 0.210426 0.064 Uiso 1 1 calc R U . . .
H27B H 0.868326 0.429372 0.304852 0.064 Uiso 1 1 calc R U . . .
H27C H 0.947842 0.378534 0.281358 0.064 Uiso 1 1 calc R U . . .
C28 C 0.98843(9) 0.46944(11) 0.12969(11) 0.0297(3) Uani 1 1 d . . . . .
H28A H 0.960171 0.433397 0.082693 0.045 Uiso 1 1 calc R U . . .
H28B H 1.032170 0.434656 0.156970 0.045 Uiso 1 1 calc R U . . .
H28C H 1.008885 0.523482 0.100822 0.045 Uiso 1 1 calc R U . . .
C29 C 0.88133(9) 0.69195(10) 0.16307(12) 0.0283(3) Uani 1 1 d . . . . .
H29 H 0.834851 0.727335 0.139956 0.034 Uiso 1 1 calc R U . . .
C30 C 0.94762(13) 0.71123(14) 0.09704(18) 0.0578(6) Uani 1 1 d . . . . .
H30A H 0.932470 0.689774 0.034831 0.087 Uiso 1 1 calc R U . . .
H30B H 0.995551 0.680551 0.119092 0.087 Uiso 1 1 calc R U . . .
H30C H 0.957264 0.775705 0.094921 0.087 Uiso 1 1 calc R U . . .
C31 C 0.90172(12) 0.72571(12) 0.26109(15) 0.0448(5) Uani 1 1 d . . . . .
H31A H 0.914542 0.789451 0.258773 0.067 Uiso 1 1 calc R U . . .
H31B H 0.947040 0.692532 0.286857 0.067 Uiso 1 1 calc R U . . .
H31C H 0.856640 0.716737 0.300382 0.067 Uiso 1 1 calc R U . . .
C32 C 0.39044(7) 0.56740(8) 0.39706(9) 0.0152(2) Uani 1 1 d . . . . .
C33 C 0.32006(8) 0.56805(9) 0.40449(9) 0.0175(3) Uani 1 1 d . . . . .
C34 C 0.17168(8) 0.52856(11) 0.29124(10) 0.0247(3) Uani 1 1 d . . . . .
H34 H 0.114878 0.513643 0.297474 0.030 Uiso 1 1 calc R U . . .
C35 C 0.17644(11) 0.60477(13) 0.22110(11) 0.0383(4) Uani 1 1 d . . . . .
H35A H 0.151396 0.586236 0.162050 0.057 Uiso 1 1 calc R U . . .
H35B H 0.231658 0.619501 0.211703 0.057 Uiso 1 1 calc R U . . .
H35C H 0.149325 0.657373 0.244627 0.057 Uiso 1 1 calc R U . . .
C36 C 0.21214(12) 0.44567(13) 0.25243(13) 0.0434(4) Uani 1 1 d . . . . .
H36A H 0.190071 0.432579 0.190313 0.065 Uiso 1 1 calc R U . . .
H36B H 0.203539 0.394554 0.293217 0.065 Uiso 1 1 calc R U . . .
H36C H 0.268645 0.456957 0.248975 0.065 Uiso 1 1 calc R U . . .
C37 C 0.19036(8) 0.47744(9) 0.50225(10) 0.0209(3) Uani 1 1 d . . . . .
H37 H 0.209166 0.504260 0.562449 0.025 Uiso 1 1 calc R U . . .
C38 C 0.23464(9) 0.3889(1) 0.49311(11) 0.0274(3) Uani 1 1 d . . . . .
H38A H 0.215176 0.357435 0.437385 0.041 Uiso 1 1 calc R U . . .
H38B H 0.226110 0.351808 0.547752 0.041 Uiso 1 1 calc R U . . .
H38C H 0.290925 0.400854 0.488345 0.041 Uiso 1 1 calc R U . . .
C39 C 0.10212(10) 0.46042(14) 0.51111(15) 0.0466(5) Uani 1 1 d . . . . .
H39A H 0.075471 0.516928 0.523628 0.070 Uiso 1 1 calc R U . . .
H39B H 0.094010 0.418682 0.562156 0.070 Uiso 1 1 calc R U . . .
H39C H 0.080501 0.434780 0.453203 0.070 Uiso 1 1 calc R U . . .
C40 C 0.17825(8) 0.67757(9) 0.44122(10) 0.0211(3) Uani 1 1 d . . . . .
H40 H 0.201846 0.719303 0.395853 0.025 Uiso 1 1 calc R U . . .
C41 C 0.08903(9) 0.69097(13) 0.43238(16) 0.0434(5) Uani 1 1 d . . . . .
H41A H 0.069822 0.670976 0.371052 0.065 Uiso 1 1 calc R U . . .
H41B H 0.076681 0.754388 0.440145 0.065 Uiso 1 1 calc R U . . .
H41C H 0.063578 0.656101 0.480279 0.065 Uiso 1 1 calc R U . . .
C42 C 0.21026(10) 0.70559(10) 0.53718(11) 0.0290(3) Uani 1 1 d . . . . .
H42A H 0.267551 0.699030 0.540076 0.044 Uiso 1 1 calc R U . . .
H42B H 0.187306 0.667617 0.584419 0.044 Uiso 1 1 calc R U . . .
H42C H 0.196434 0.768069 0.548531 0.044 Uiso 1 1 calc R U . . .


_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
Si1 C22 1.8417(14) . ?
Si1 C29 1.8829(15) . ?
Si1 C23 1.8836(15) . ?
Si1 C26 1.8909(14) . ?
Si2 C33 1.8426(14) . ?
Si2 C37 1.8837(14) . ?
Si2 C40 1.8842(14) . ?
Si2 C34 1.8952(14) . ?
C1 C2 1.3795(17) . ?
C1 C2' 1.389(8) . ?
C1 C21 1.4308(17) . ?
C1 C20 1.4397(17) . ?
C2 C9 1.4347(17) . ?
C2 S3 1.7534(13) . ?
S3 C4 1.7458(14) . ?
C4 C8 1.3703(19) . ?
C4 C5 1.4222(18) . ?
C5 C6 1.3512(19) . ?
C5 H5 0.9500 . ?
C6 F1 1.3419(15) . ?
C6 S7 1.7305(14) . ?
S7 C8 1.7317(14) . ?
C8 C9 1.4336(18) . ?
C9 C10 1.3836(18) . ?
C2' C9' 1.421(9) . ?
C2' C3' 1.445(9) . ?
C3' C7' 1.369(9) . ?
C3' S4' 1.703(9) . ?
S4' C5' 1.734(9) . ?
F1' C5' 1.335(9) . ?
C5' C6' 1.354(9) . ?
C6' C7' 1.415(9) . ?
C6' H6' 0.9500 . ?
C7' S8' 1.746(9) . ?
S8' C9' 1.735(9) . ?
C9' C10 1.322(8) . ?
C10 C32 1.4269(17) . ?
C10 C11 1.4391(17) . ?
C11 C12 1.3951(18) . ?
C11 C20 1.4420(17) . ?
C12 C13 1.3920(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.4301(18) . ?
C13 C18 1.4363(18) . ?
C14 C15 1.358(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.426(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.3568(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.4294(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.3942(18) . ?
C19 C20 1.3989(17) . ?
C19 H19 0.9500 . ?
C21 C22 1.2049(19) . ?
C23 C25 1.531(2) . ?
C23 C24 1.536(2) . ?
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 C27 1.535(2) . ?
C26 C28 1.537(2) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.531(2) . ?
C29 C31 1.531(3) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.2072(18) . ?
C34 C35 1.530(2) . ?
C34 C36 1.535(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.533(2) . ?
C37 C39 1.534(2) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.530(2) . ?
C40 C41 1.533(2) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
C22 Si1 C29 105.99(7) . . ?
C22 Si1 C23 105.11(6) . . ?
C29 Si1 C23 111.12(7) . . ?
C22 Si1 C26 109.59(6) . . ?
C29 Si1 C26 111.44(7) . . ?
C23 Si1 C26 113.13(7) . . ?
C33 Si2 C37 106.67(6) . . ?
C33 Si2 C40 106.30(6) . . ?
C37 Si2 C40 112.25(6) . . ?
C33 Si2 C34 107.75(6) . . ?
C37 Si2 C34 112.77(7) . . ?
C40 Si2 C34 110.69(7) . . ?
C2 C1 C21 120.07(12) . . ?
C2' C1 C21 122.7(6) . . ?
C2 C1 C20 119.02(11) . . ?
C2' C1 C20 116.0(6) . . ?
C21 C1 C20 120.84(11) . . ?
C1 C2 C9 121.74(12) . . ?
C1 C2 S3 124.84(10) . . ?
C9 C2 S3 113.35(9) . . ?
C4 S3 C2 90.09(6) . . ?
C8 C4 C5 114.74(12) . . ?
C8 C4 S3 112.83(10) . . ?
C5 C4 S3 132.42(11) . . ?
C6 C5 C4 108.17(12) . . ?
C6 C5 H5 125.9 . . ?
C4 C5 H5 125.9 . . ?
F1 C6 C5 125.46(12) . . ?
F1 C6 S7 117.91(10) . . ?
C5 C6 S7 116.63(10) . . ?
C6 S7 C8 88.57(6) . . ?
C4 C8 C9 114.91(13) . . ?
C4 C8 S7 111.88(10) . . ?
C9 C8 S7 133.20(11) . . ?
C10 C9 C8 130.92(12) . . ?
C10 C9 C2 120.21(12) . . ?
C8 C9 C2 108.81(11) . . ?
C1 C2' C9' 124.8(11) . . ?
C1 C2' C3' 138.9(11) . . ?
C9' C2' C3' 96.3(6) . . ?
C7' C3' C2' 121.8(8) . . ?
C7' C3' S4' 111.8(7) . . ?
C2' C3' S4' 126.4(9) . . ?
C3' S4' C5' 88.5(6) . . ?
F1' C5' C6' 123.5(12) . . ?
F1' C5' S4' 119.3(11) . . ?
C6' C5' S4' 117.2(8) . . ?
C5' C6' C7' 106.3(9) . . ?
C5' C6' H6' 126.8 . . ?
C7' C6' H6' 126.8 . . ?
C3' C7' C6' 116.1(9) . . ?
C3' C7' S8' 112.0(7) . . ?
C6' C7' S8' 131.8(9) . . ?
C9' S8' C7' 84.2(5) . . ?
C10 C9' C2' 119.1(11) . . ?
C10 C9' S8' 115.2(9) . . ?
C2' C9' S8' 125.7(6) . . ?
C9' C10 C32 118.7(6) . . ?
C9 C10 C32 120.32(11) . . ?
C9' C10 C11 121.2(6) . . ?
C9 C10 C11 119.79(11) . . ?
C32 C10 C11 119.75(11) . . ?
C12 C11 C10 121.66(11) . . ?
C12 C11 C20 119.01(11) . . ?
C10 C11 C20 119.33(11) . . ?
C13 C12 C11 122.01(12) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 122.46(12) . . ?
C12 C13 C18 119.05(12) . . ?
C14 C13 C18 118.48(12) . . ?
C15 C14 C13 120.96(13) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.40(13) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.62(13) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.83(13) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 122.02(12) . . ?
C19 C18 C13 119.28(11) . . ?
C17 C18 C13 118.70(12) . . ?
C18 C19 C20 121.74(12) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C1 121.58(11) . . ?
C19 C20 C11 118.88(11) . . ?
C1 C20 C11 119.53(11) . . ?
C22 C21 C1 176.21(14) . . ?
C21 C22 Si1 170.51(12) . . ?
C25 C23 C24 110.21(13) . . ?
C25 C23 Si1 111.50(11) . . ?
C24 C23 Si1 111.12(11) . . ?
C25 C23 H23 108.0 . . ?
C24 C23 H23 108.0 . . ?
Si1 C23 H23 108.0 . . ?
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 . . ?
C27 C26 C28 110.05(13) . . ?
C27 C26 Si1 113.43(11) . . ?
C28 C26 Si1 112.61(10) . . ?
C27 C26 H26 106.8 . . ?
C28 C26 H26 106.8 . . ?
Si1 C26 H26 106.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 111.44(16) . . ?
C30 C29 Si1 112.89(13) . . ?
C31 C29 Si1 112.38(11) . . ?
C30 C29 H29 106.5 . . ?
C31 C29 H29 106.5 . . ?
Si1 C29 H29 106.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C10 174.95(14) . . ?
C32 C33 Si2 175.84(12) . . ?
C35 C34 C36 109.04(14) . . ?
C35 C34 Si2 112.11(11) . . ?
C36 C34 Si2 112.98(11) . . ?
C35 C34 H34 107.5 . . ?
C36 C34 H34 107.5 . . ?
Si2 C34 H34 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 110.47(13) . . ?
C38 C37 Si2 114.21(10) . . ?
C39 C37 Si2 112.95(10) . . ?
C38 C37 H37 106.2 . . ?
C39 C37 H37 106.2 . . ?
Si2 C37 H37 106.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 111.09(14) . . ?
C42 C40 Si2 111.42(10) . . ?
C41 C40 Si2 114.36(11) . . ?
C42 C40 H40 106.5 . . ?
C41 C40 H40 106.5 . . ?
Si2 C40 H40 106.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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
C21 C1 C2 C9 171.37(12) . . . . ?
C20 C1 C2 C9 -5.67(19) . . . . ?
C21 C1 C2 S3 -5.26(18) . . . . ?
C20 C1 C2 S3 177.71(9) . . . . ?
C1 C2 S3 C4 176.70(12) . . . . ?
C9 C2 S3 C4 -0.18(10) . . . . ?
C2 S3 C4 C8 -0.57(11) . . . . ?
C2 S3 C4 C5 178.95(14) . . . . ?
C8 C4 C5 C6 0.21(17) . . . . ?
S3 C4 C5 C6 -179.31(11) . . . . ?
C4 C5 C6 F1 178.61(13) . . . . ?
C4 C5 C6 S7 -0.60(16) . . . . ?
F1 C6 S7 C8 -178.63(12) . . . . ?
C5 C6 S7 C8 0.65(12) . . . . ?
C5 C4 C8 C9 -178.41(11) . . . . ?
S3 C4 C8 C9 1.20(15) . . . . ?
C5 C4 C8 S7 0.26(16) . . . . ?
S3 C4 C8 S7 179.87(7) . . . . ?
C6 S7 C8 C4 -0.48(11) . . . . ?
C6 S7 C8 C9 177.86(14) . . . . ?
C4 C8 C9 C10 -178.42(13) . . . . ?
S7 C8 C9 C10 3.3(2) . . . . ?
C4 C8 C9 C2 -1.29(16) . . . . ?
S7 C8 C9 C2 -179.59(11) . . . . ?
C1 C2 C9 C10 1.34(19) . . . . ?
S3 C2 C9 C10 178.32(10) . . . . ?
C1 C2 C9 C8 -176.15(12) . . . . ?
S3 C2 C9 C8 0.83(14) . . . . ?
C21 C1 C2' C9' 173.2(4) . . . . ?
C20 C1 C2' C9' 1.3(4) . . . . ?
C21 C1 C2' C3' -6.9(2) . . . . ?
C20 C1 C2' C3' -178.8(2) . . . . ?
C1 C2' C3' C7' -180.0(4) . . . . ?
C9' C2' C3' C7' 0.0(5) . . . . ?
C1 C2' C3' S4' 1.0(3) . . . . ?
C9' C2' C3' S4' -179.1(4) . . . . ?
C7' C3' S4' C5' 1.1(5) . . . . ?
C2' C3' S4' C5' -179.8(3) . . . . ?
C3' S4' C5' F1' 179.7(7) . . . . ?
C3' S4' C5' C6' -1.2(7) . . . . ?
F1' C5' C6' C7' 179.9(8) . . . . ?
S4' C5' C6' C7' 0.9(9) . . . . ?
C2' C3' C7' C6' -180.0(5) . . . . ?
S4' C3' C7' C6' -0.8(8) . . . . ?
C2' C3' C7' S8' 1.2(7) . . . . ?
S4' C3' C7' S8' -179.7(5) . . . . ?
C5' C6' C7' C3' -0.1(9) . . . . ?
C5' C6' C7' S8' 178.5(7) . . . . ?
C3' C7' S8' C9' -1.4(6) . . . . ?
C6' C7' S8' C9' 180.0(8) . . . . ?
C1 C2' C9' C10 -2.6(9) . . . . ?
C3' C2' C9' C10 177.5(6) . . . . ?
C1 C2' C9' S8' 178.7(4) . . . . ?
C3' C2' C9' S8' -1.3(6) . . . . ?
C7' S8' C9' C10 -177.1(7) . . . . ?
C7' S8' C9' C2' 1.7(7) . . . . ?
C2' C9' C10 C32 -169.8(4) . . . . ?
S8' C9' C10 C32 9.1(7) . . . . ?
C2' C9' C10 C11 3.0(9) . . . . ?
S8' C9' C10 C11 -178.2(4) . . . . ?
C8 C9 C10 C32 5.4(2) . . . . ?
C2 C9 C10 C32 -171.46(12) . . . . ?
C8 C9 C10 C11 -178.98(13) . . . . ?
C2 C9 C10 C11 4.16(19) . . . . ?
C9' C10 C11 C12 178.3(5) . . . . ?
C9 C10 C11 C12 175.34(12) . . . . ?
C32 C10 C11 C12 -9.01(19) . . . . ?
C9' C10 C11 C20 -2.2(5) . . . . ?
C9 C10 C11 C20 -5.15(18) . . . . ?
C32 C10 C11 C20 170.49(11) . . . . ?
C10 C11 C12 C13 -179.49(12) . . . . ?
C20 C11 C12 C13 1.01(19) . . . . ?
C11 C12 C13 C14 179.09(12) . . . . ?
C11 C12 C13 C18 -1.39(19) . . . . ?
C12 C13 C14 C15 179.75(13) . . . . ?
C18 C13 C14 C15 0.23(19) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
C14 C15 C16 C17 -0.3(2) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C16 C17 C18 C19 179.98(13) . . . . ?
C16 C17 C18 C13 -0.02(19) . . . . ?
C12 C13 C18 C19 0.23(18) . . . . ?
C14 C13 C18 C19 179.77(12) . . . . ?
C12 C13 C18 C17 -179.77(12) . . . . ?
C14 C13 C18 C17 -0.23(18) . . . . ?
C17 C18 C19 C20 -178.68(12) . . . . ?
C13 C18 C19 C20 1.31(19) . . . . ?
C18 C19 C20 C1 178.50(12) . . . . ?
C18 C19 C20 C11 -1.69(19) . . . . ?
C2 C1 C20 C19 -175.69(12) . . . . ?
C2' C1 C20 C19 179.41(18) . . . . ?
C21 C1 C20 C19 7.30(19) . . . . ?
C2 C1 C20 C11 4.50(18) . . . . ?
C2' C1 C20 C11 -0.4(2) . . . . ?
C21 C1 C20 C11 -172.51(11) . . . . ?
C12 C11 C20 C19 0.53(18) . . . . ?
C10 C11 C20 C19 -178.99(11) . . . . ?
C12 C11 C20 C1 -179.66(11) . . . . ?
C10 C11 C20 C1 0.83(18) . . . . ?
C22 Si1 C23 C25 -61.95(11) . . . . ?
C29 Si1 C23 C25 -176.17(10) . . . . ?
C26 Si1 C23 C25 57.59(12) . . . . ?
C22 Si1 C23 C24 61.44(12) . . . . ?
C29 Si1 C23 C24 -52.79(13) . . . . ?
C26 Si1 C23 C24 -179.02(11) . . . . ?
C22 Si1 C26 C27 31.91(14) . . . . ?
C29 Si1 C26 C27 148.91(13) . . . . ?
C23 Si1 C26 C27 -85.03(13) . . . . ?
C22 Si1 C26 C28 157.73(11) . . . . ?
C29 Si1 C26 C28 -85.27(13) . . . . ?
C23 Si1 C26 C28 40.80(14) . . . . ?
C22 Si1 C29 C30 -176.51(14) . . . . ?
C23 Si1 C29 C30 -62.84(15) . . . . ?
C26 Si1 C29 C30 64.32(16) . . . . ?
C22 Si1 C29 C31 56.40(13) . . . . ?
C23 Si1 C29 C31 170.07(12) . . . . ?
C26 Si1 C29 C31 -62.77(13) . . . . ?
C33 Si2 C34 C35 -73.07(13) . . . . ?
C37 Si2 C34 C35 169.47(11) . . . . ?
C40 Si2 C34 C35 42.77(13) . . . . ?
C33 Si2 C34 C36 50.62(13) . . . . ?
C37 Si2 C34 C36 -66.83(13) . . . . ?
C40 Si2 C34 C36 166.47(11) . . . . ?
C33 Si2 C37 C38 -49.03(12) . . . . ?
C40 Si2 C37 C38 -165.08(10) . . . . ?
C34 Si2 C37 C38 69.06(12) . . . . ?
C33 Si2 C37 C39 -176.39(13) . . . . ?
C40 Si2 C37 C39 67.56(14) . . . . ?
C34 Si2 C37 C39 -58.30(15) . . . . ?
C33 Si2 C40 C42 -63.44(11) . . . . ?
C37 Si2 C40 C42 52.83(12) . . . . ?
C34 Si2 C40 C42 179.81(10) . . . . ?
C33 Si2 C40 C41 169.56(12) . . . . ?
C37 Si2 C40 C41 -74.17(13) . . . . ?
C34 Si2 C40 C41 52.81(14) . . . . ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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_m21137
_database_code_depnum_ccdc_archive 'CCDC 2181077'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: https://xray.uky.edu/Resources/scripts/ciffix 
_audit_update_record             
;
2022-06-22 deposited with the CCDC.	2022-09-18 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         'C40 H50 S2 Si2'
_chemical_formula_sum            'C40 H50 S2 Si2'
_chemical_formula_weight         651.10

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'
S S 0.1246 0.1234 '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'

_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                   8.1312(4)
_cell_length_b                   13.3947(8)
_cell_length_c                   17.8568(8)
_cell_angle_alpha                103.412(2)
_cell_angle_beta                 96.601(2)
_cell_angle_gamma                96.888(2)
_cell_volume                     1857.54(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.50

_exptl_crystal_description       'wedged plate'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.234
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            62150
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             8526
_reflns_number_gt                7631
_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       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+1.0047P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8526
_refine_ls_number_parameters     491
_refine_ls_number_restraints     443
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.029
_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
Si1 Si 0.55419(4) 0.22549(3) -0.00403(2) 0.01520(9) Uani 1 1 d D . . . .
Si2 Si 0.53112(4) 0.32571(3) 0.65458(2) 0.01602(9) Uani 1 1 d D . . . .
C1 C 0.46100(16) 0.19927(10) 0.23224(7) 0.0149(2) Uani 1 1 d . . . . .
C2 C 0.33255(15) 0.23943(10) 0.26709(7) 0.0150(2) Uani 0.9519(9) 1 d D U P A 1
S3 S 0.16682(4) 0.28407(3) 0.21903(2) 0.01655(9) Uani 0.9519(9) 1 d D U P A 1
C4 C 0.0908(5) 0.3244(5) 0.30726(13) 0.0171(4) Uani 0.9519(9) 1 d D U P A 1
C5 C -0.04800(18) 0.37365(11) 0.32783(9) 0.0204(3) Uani 0.9519(9) 1 d D U P A 1
H5 H -0.127530 0.392382 0.292280 0.024 Uiso 0.9519(9) 1 calc R U P A 1
C6 C -0.05129(18) 0.39037(12) 0.40585(9) 0.0218(3) Uani 0.9519(9) 1 d D U P A 1
H6 H -0.135049 0.422585 0.430987 0.026 Uiso 0.9519(9) 1 calc R U P A 1
S7 S 0.11068(4) 0.34763(3) 0.45468(2) 0.01750(9) Uani 0.9519(9) 1 d D U P A 1
C8 C 0.1874(2) 0.30390(13) 0.36828(9) 0.0161(3) Uani 0.9519(9) 1 d D U P A 1
C9 C 0.32810(15) 0.25394(10) 0.34901(7) 0.0146(2) Uani 0.9519(9) 1 d D U P A 1
C2' C 0.33255(15) 0.23943(10) 0.26709(7) 0.0150(2) Uani 0.0481(9) 1 d D U P A 2
C8' C 0.194(3) 0.290(3) 0.2448(7) 0.01655(9) Uani 0.0481(9) 1 d D U P A 2
S7' S 0.1021(11) 0.3020(8) 0.1561(4) 0.038(2) Uani 0.0481(9) 1 d D U P A 2
C6' C -0.051(3) 0.364(3) 0.1961(9) 0.035(4) Uani 0.0481(9) 1 d D U P A 2
H6' H -0.132366 0.392231 0.167509 0.042 Uiso 0.0481(9) 1 calc R U P A 2
C5' C -0.044(2) 0.370(2) 0.2732(9) 0.026(3) Uani 0.0481(9) 1 d D U P A 2
H5' H -0.122376 0.397274 0.304832 0.031 Uiso 0.0481(9) 1 calc R U P A 2
C4' C 0.097(11) 0.328(11) 0.2999(18) 0.0171(4) Uani 0.0481(9) 1 d D U P A 2
S3' S 0.1741(11) 0.3184(8) 0.3935(4) 0.0161(3) Uani 0.0481(9) 1 d D U P A 2
C9' C 0.32810(15) 0.25394(10) 0.34901(7) 0.0146(2) Uani 0.0481(9) 1 d D U P A 2
C10 C 0.45363(16) 0.22633(10) 0.39552(7) 0.0147(2) Uani 1 1 d . . . . .
C11 C 0.58469(16) 0.17834(10) 0.36071(7) 0.0146(2) Uani 1 1 d . . . . .
C12 C 0.71152(16) 0.14715(10) 0.40553(7) 0.0162(3) Uani 1 1 d . . . . .
H12 H 0.708294 0.155571 0.459630 0.019 Uiso 1 1 calc R U . . .
C13 C 0.84248(16) 0.10409(10) 0.37324(8) 0.0164(3) Uani 1 1 d . . . . .
C14 C 0.97426(17) 0.07364(11) 0.41947(8) 0.0194(3) Uani 1 1 d . . . . .
H14 H 0.972471 0.082017 0.473663 0.023 Uiso 1 1 calc R U . . .
C15 C 1.10180(17) 0.03287(11) 0.38648(8) 0.0217(3) Uani 1 1 d . . . . .
H15 H 1.188374 0.012980 0.417777 0.026 Uiso 1 1 calc R U . . .
C16 C 1.10656(17) 0.01978(11) 0.30547(8) 0.0209(3) Uani 1 1 d . . . . .
H16 H 1.196351 -0.008943 0.283179 0.025 Uiso 1 1 calc R U . . .
C17 C 0.98431(17) 0.04782(10) 0.25948(8) 0.0183(3) Uani 1 1 d . . . . .
H17 H 0.989614 0.038605 0.205478 0.022 Uiso 1 1 calc R U . . .
C18 C 0.84772(16) 0.0911(1) 0.29172(8) 0.0159(2) Uani 1 1 d . . . . .
C19 C 0.72097(16) 0.12182(10) 0.24637(7) 0.0162(3) Uani 1 1 d . . . . .
H19 H 0.724459 0.113163 0.192275 0.019 Uiso 1 1 calc R U . . .
C20 C 0.58924(16) 0.16497(10) 0.27873(7) 0.0144(2) Uani 1 1 d . . . . .
C21 C 0.47359(16) 0.19855(10) 0.15294(7) 0.0159(2) Uani 1 1 d . . . . .
C22 C 0.49200(16) 0.20445(11) 0.08793(8) 0.0183(3) Uani 1 1 d . . . . .
C23 C 0.71473(19) 0.34722(12) 0.02638(8) 0.0196(3) Uani 0.9519(9) 1 d D . P A 1
H23 H 0.654401 0.404145 0.051067 0.024 Uiso 0.9519(9) 1 calc R U P A 1
C24 C 0.8620(2) 0.34560(14) 0.08774(10) 0.0319(4) Uani 0.9519(9) 1 d D . P A 1
H24A H 0.935756 0.298574 0.064058 0.048 Uiso 0.9519(9) 1 calc R U P A 1
H24B H 0.819381 0.321415 0.130619 0.048 Uiso 0.9519(9) 1 calc R U P A 1
H24C H 0.925055 0.415766 0.107779 0.048 Uiso 0.9519(9) 1 calc R U P A 1
C25 C 0.7782(2) 0.37889(14) -0.04373(10) 0.0285(4) Uani 0.9519(9) 1 d D . P A 1
H25A H 0.841858 0.326566 -0.069292 0.043 Uiso 0.9519(9) 1 calc R U P A 1
H25B H 0.850679 0.446328 -0.025958 0.043 Uiso 0.9519(9) 1 calc R U P A 1
H25C H 0.682587 0.383986 -0.080687 0.043 Uiso 0.9519(9) 1 calc R U P A 1
C23' C 0.722(3) 0.3388(15) 0.0029(17) 0.0196(3) Uani 0.0481(9) 1 d D . P A 2
H23' H 0.828564 0.327000 0.031390 0.024 Uiso 0.0481(9) 1 calc R U P A 2
C24' C 0.662(4) 0.434(2) 0.0521(16) 0.0319(4) Uani 0.0481(9) 1 d D . P A 2
H24D H 0.621012 0.476052 0.018347 0.048 Uiso 0.0481(9) 1 calc R U P A 2
H24E H 0.755618 0.474793 0.090799 0.048 Uiso 0.0481(9) 1 calc R U P A 2
H24F H 0.571708 0.410180 0.078800 0.048 Uiso 0.0481(9) 1 calc R U P A 2
C25' C 0.757(5) 0.359(3) -0.0755(16) 0.0285(4) Uani 0.0481(9) 1 d D . P A 2
H25D H 0.652428 0.342665 -0.111934 0.043 Uiso 0.0481(9) 1 calc R U P A 2
H25E H 0.836797 0.314047 -0.096664 0.043 Uiso 0.0481(9) 1 calc R U P A 2
H25F H 0.804965 0.431549 -0.067927 0.043 Uiso 0.0481(9) 1 calc R U P A 2
C26 C 0.62761(18) 0.10174(11) -0.05322(8) 0.0206(3) Uani 1 1 d D . . . .
H26 H 0.534968 0.044475 -0.055171 0.025 Uiso 1 1 calc R U . . .
C27 C 0.7817(2) 0.07716(14) -0.00756(10) 0.0329(4) Uani 1 1 d . . . . .
H27A H 0.800528 0.006588 -0.031290 0.049 Uiso 1 1 calc R U . . .
H27B H 0.763627 0.082305 0.046443 0.049 Uiso 1 1 calc R U . . .
H27C H 0.879818 0.126808 -0.008528 0.049 Uiso 1 1 calc R U . . .
C28 C 0.6531(2) 0.09436(13) -0.13773(9) 0.0327(4) Uani 1 1 d . . . . .
H28A H 0.679603 0.025436 -0.160867 0.049 Uiso 1 1 calc R U . . .
H28B H 0.745740 0.147523 -0.139308 0.049 Uiso 1 1 calc R U . . .
H28C H 0.550442 0.105384 -0.167183 0.049 Uiso 1 1 calc R U . . .
C29 C 0.36699(17) 0.25037(11) -0.06584(8) 0.0217(3) Uani 1 1 d D . . . .
H29 H 0.405232 0.261349 -0.114985 0.026 Uiso 1 1 calc R U . . .
C30 C 0.2271(2) 0.15731(14) -0.08909(11) 0.0369(4) Uani 1 1 d . . . . .
H30A H 0.135163 0.172135 -0.123382 0.055 Uiso 1 1 calc R U . . .
H30B H 0.185976 0.144044 -0.042300 0.055 Uiso 1 1 calc R U . . .
H30C H 0.270465 0.096019 -0.116497 0.055 Uiso 1 1 calc R U . . .
C31 C 0.3001(2) 0.34879(14) -0.02772(11) 0.0375(4) Uani 1 1 d . . . . .
H31A H 0.388985 0.408624 -0.017322 0.056 Uiso 1 1 calc R U . . .
H31B H 0.263088 0.341568 0.021344 0.056 Uiso 1 1 calc R U . . .
H31C H 0.205330 0.359259 -0.062746 0.056 Uiso 1 1 calc R U . . .
C32 C 0.46004(16) 0.25167(10) 0.47800(8) 0.0160(3) Uani 1 1 d . . . . .
C33 C 0.47596(16) 0.27787(10) 0.54813(8) 0.0173(3) Uani 1 1 d . . . . .
C34 C 0.46322(18) 0.21600(11) 0.69864(8) 0.0217(3) Uani 1 1 d D . . . .
H34 H 0.512751 0.236779 0.754927 0.026 Uiso 1 1 calc R U . . .
C35 C 0.5314(2) 0.11755(12) 0.6605(1) 0.0324(4) Uani 1 1 d . . . . .
H35A H 0.486500 0.095996 0.604915 0.049 Uiso 1 1 calc R U . . .
H35B H 0.497273 0.061887 0.685287 0.049 Uiso 1 1 calc R U . . .
H35C H 0.653930 0.131904 0.666955 0.049 Uiso 1 1 calc R U . . .
C36 C 0.2734(2) 0.19415(14) 0.69422(11) 0.0360(4) Uani 1 1 d . . . . .
H36A H 0.220921 0.176789 0.639672 0.054 Uiso 1 1 calc R U . . .
H36B H 0.233501 0.255877 0.723149 0.054 Uiso 1 1 calc R U . . .
H36C H 0.243779 0.135737 0.716994 0.054 Uiso 1 1 calc R U . . .
C37 C 0.76343(18) 0.37447(13) 0.67512(9) 0.0228(3) Uani 0.9519(9) 1 d D U P A 1
H37 H 0.776187 0.449222 0.673845 0.027 Uiso 0.9519(9) 1 calc R U P A 1
C38 C 0.8646(2) 0.32161(18) 0.61444(10) 0.0346(4) Uani 0.9519(9) 1 d D U P A 1
H38A H 0.817935 0.327438 0.562799 0.052 Uiso 0.9519(9) 1 calc R U P A 1
H38B H 0.859123 0.248133 0.614474 0.052 Uiso 0.9519(9) 1 calc R U P A 1
H38C H 0.981580 0.355397 0.627165 0.052 Uiso 0.9519(9) 1 calc R U P A 1
C39 C 0.8442(2) 0.37225(19) 0.7568(1) 0.0408(5) Uani 0.9519(9) 1 d D U P A 1
H39A H 0.833583 0.300349 0.761417 0.061 Uiso 0.9519(9) 1 calc R U P A 1
H39B H 0.787602 0.413168 0.796053 0.061 Uiso 0.9519(9) 1 calc R U P A 1
H39C H 0.963049 0.401824 0.764978 0.061 Uiso 0.9519(9) 1 calc R U P A 1
C40 C 0.40885(18) 0.43649(11) 0.68520(8) 0.0200(3) Uani 0.9519(9) 1 d D U P A 1
H40 H 0.286997 0.407649 0.671147 0.024 Uiso 0.9519(9) 1 calc R U P A 1
C41 C 0.4450(2) 0.51879(13) 0.64036(10) 0.0248(3) Uani 0.9519(9) 1 d D U P A 1
H41A H 0.406792 0.488614 0.584694 0.037 Uiso 0.9519(9) 1 calc R U P A 1
H41B H 0.565737 0.543402 0.648771 0.037 Uiso 0.9519(9) 1 calc R U P A 1
H41C H 0.385724 0.577194 0.658809 0.037 Uiso 0.9519(9) 1 calc R U P A 1
C42 C 0.4431(3) 0.48475(15) 0.77345(10) 0.0328(4) Uani 0.9519(9) 1 d D U P A 1
H42A H 0.561441 0.515183 0.788794 0.049 Uiso 0.9519(9) 1 calc R U P A 1
H42B H 0.416784 0.430841 0.800968 0.049 Uiso 0.9519(9) 1 calc R U P A 1
H42C H 0.372987 0.538985 0.786856 0.049 Uiso 0.9519(9) 1 calc R U P A 1
C37' C 0.7585(14) 0.3001(19) 0.6643(14) 0.028(3) Uani 0.0481(9) 1 d D U P A 2
H37' H 0.755190 0.227119 0.633434 0.034 Uiso 0.0481(9) 1 calc R U P A 2
C38' C 0.861(4) 0.369(3) 0.623(2) 0.0346(4) Uani 0.0481(9) 1 d D U P A 2
H38D H 0.818058 0.349444 0.567363 0.052 Uiso 0.0481(9) 1 calc R U P A 2
H38E H 0.978684 0.359623 0.631034 0.052 Uiso 0.0481(9) 1 calc R U P A 2
H38F H 0.850952 0.441883 0.644881 0.052 Uiso 0.0481(9) 1 calc R U P A 2
C39' C 0.859(4) 0.307(4) 0.7448(15) 0.0408(5) Uani 0.0481(9) 1 d D U P A 2
H39D H 0.881651 0.238047 0.748106 0.061 Uiso 0.0481(9) 1 calc R U P A 2
H39E H 0.794851 0.334974 0.785841 0.061 Uiso 0.0481(9) 1 calc R U P A 2
H39F H 0.965881 0.353536 0.751320 0.061 Uiso 0.0481(9) 1 calc R U P A 2
C40' C 0.539(3) 0.4687(7) 0.6980(13) 0.021(3) Uani 0.0481(9) 1 d D U P A 2
H40' H 0.646496 0.509575 0.692809 0.025 Uiso 0.0481(9) 1 calc R U P A 2
C41' C 0.393(4) 0.488(3) 0.6456(17) 0.0248(3) Uani 0.0481(9) 1 d D U P A 2
H41D H 0.431055 0.500936 0.598177 0.037 Uiso 0.0481(9) 1 calc R U P A 2
H41E H 0.347491 0.548318 0.672836 0.037 Uiso 0.0481(9) 1 calc R U P A 2
H41F H 0.305983 0.426703 0.631884 0.037 Uiso 0.0481(9) 1 calc R U P A 2
C42' C 0.513(5) 0.484(4) 0.7832(13) 0.0328(4) Uani 0.0481(9) 1 d D U P A 2
H42D H 0.527870 0.558856 0.808172 0.049 Uiso 0.0481(9) 1 calc R U P A 2
H42E H 0.595200 0.451912 0.810236 0.049 Uiso 0.0481(9) 1 calc R U P A 2
H42F H 0.399711 0.452448 0.785889 0.049 Uiso 0.0481(9) 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
Si1 C22 1.8448(14) . ?
Si1 C29 1.8847(14) . ?
Si1 C26 1.8863(14) . ?
Si1 C23' 1.888(8) . ?
Si1 C23 1.8903(15) . ?
Si2 C33 1.8424(14) . ?
Si2 C34 1.8776(14) . ?
Si2 C40' 1.883(8) . ?
Si2 C37 1.8876(15) . ?
Si2 C40 1.8953(14) . ?
Si2 C37' 1.916(8) . ?
C1 C2' 1.3771(18) . ?
C1 C2 1.3771(18) . ?
C1 C21 1.4295(17) . ?
C1 C20 1.4423(17) . ?
C2 C9 1.4355(17) . ?
C2 S3 1.7537(13) . ?
S3 C4 1.7508(16) . ?
C4 C8 1.369(2) . ?
C4 C5 1.416(2) . ?
C5 C6 1.363(2) . ?
C5 H5 0.9500 . ?
C6 S7 1.7236(15) . ?
C6 H6 0.9500 . ?
S7 C8 1.7326(17) . ?
C8 C9 1.429(2) . ?
C9 C10 1.3809(18) . ?
C2' C9' 1.4355(17) . ?
C2' C8' 1.451(8) . ?
C8' C4' 1.372(9) . ?
C8' S7' 1.720(8) . ?
S7' C6' 1.716(9) . ?
C6' C5' 1.357(10) . ?
C6' H6' 0.9500 . ?
C5' C4' 1.417(9) . ?
C5' H5' 0.9500 . ?
C4' S3' 1.754(9) . ?
S3' C9' 1.764(7) . ?
C9' C10 1.3809(18) . ?
C10 C32 1.4260(17) . ?
C10 C11 1.4375(17) . ?
C11 C12 1.3954(18) . ?
C11 C20 1.4385(17) . ?
C12 C13 1.3905(18) . ?
C12 H12 0.9500 . ?
C13 C18 1.4316(18) . ?
C13 C14 1.4331(18) . ?
C14 C15 1.3593(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.422(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.3596(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.4310(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.3970(18) . ?
C19 C20 1.3968(18) . ?
C19 H19 0.9500 . ?
C21 C22 1.2065(19) . ?
C23 C24 1.533(2) . ?
C23 C25 1.535(2) . ?
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 . ?
C23' C24' 1.534(10) . ?
C23' C25' 1.534(10) . ?
C23' H23' 1.0000 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26 C27 1.527(2) . ?
C26 C28 1.5291(19) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.527(2) . ?
C29 C31 1.529(2) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.2067(19) . ?
C34 C36 1.526(2) . ?
C34 C35 1.535(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.530(2) . ?
C37 C39 1.538(2) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.526(2) . ?
C40 C42 1.537(2) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C37' C38' 1.535(10) . ?
C37' C39' 1.546(10) . ?
C37' H37' 1.0000 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' C41' 1.508(10) . ?
C40' C42' 1.53(1) . ?
C40' H40' 1.0000 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?

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
C22 Si1 C29 109.21(6) . . ?
C22 Si1 C26 105.79(6) . . ?
C29 Si1 C26 110.63(6) . . ?
C22 Si1 C23' 117.3(9) . . ?
C29 Si1 C23' 104.9(10) . . ?
C26 Si1 C23' 109.0(9) . . ?
C22 Si1 C23 104.71(6) . . ?
C29 Si1 C23 109.03(7) . . ?
C26 Si1 C23 117.06(7) . . ?
C33 Si2 C34 107.48(6) . . ?
C33 Si2 C40' 117.6(7) . . ?
C34 Si2 C40' 127.3(7) . . ?
C33 Si2 C37 106.86(6) . . ?
C34 Si2 C37 114.68(7) . . ?
C33 Si2 C40 106.55(6) . . ?
C34 Si2 C40 110.36(6) . . ?
C37 Si2 C40 110.49(7) . . ?
C33 Si2 C37' 98.6(7) . . ?
C34 Si2 C37' 91.7(8) . . ?
C40' Si2 C37' 106.2(8) . . ?
C2' C1 C21 120.54(12) . . ?
C2 C1 C21 120.54(12) . . ?
C2' C1 C20 118.80(11) . . ?
C2 C1 C20 118.80(11) . . ?
C21 C1 C20 120.51(11) . . ?
C1 C2 C9 121.98(11) . . ?
C1 C2 S3 124.59(10) . . ?
C9 C2 S3 113.34(9) . . ?
C4 S3 C2 90.14(6) . . ?
C8 C4 C5 114.44(15) . . ?
C8 C4 S3 112.34(11) . . ?
C5 C4 S3 133.22(12) . . ?
C6 C5 C4 110.36(13) . . ?
C6 C5 H5 124.8 . . ?
C4 C5 H5 124.8 . . ?
C5 C6 S7 113.74(11) . . ?
C5 C6 H6 123.1 . . ?
S7 C6 H6 123.1 . . ?
C6 S7 C8 90.61(7) . . ?
C4 C8 C9 115.53(14) . . ?
C4 C8 S7 110.84(12) . . ?
C9 C8 S7 133.62(12) . . ?
C10 C9 C8 130.92(12) . . ?
C10 C9 C2 120.32(11) . . ?
C8 C9 C2 108.64(12) . . ?
C1 C2' C9' 121.98(11) . . ?
C1 C2' C8' 136.2(5) . . ?
C9' C2' C8' 101.2(4) . . ?
C4' C8' C2' 118.6(9) . . ?
C4' C8' S7' 108.4(7) . . ?
C2' C8' S7' 132.5(8) . . ?
C6' S7' C8' 92.8(6) . . ?
C5' C6' S7' 112.4(9) . . ?
C5' C6' H6' 123.8 . . ?
S7' C6' H6' 123.8 . . ?
C6' C5' C4' 110.3(10) . . ?
C6' C5' H5' 124.9 . . ?
C4' C5' H5' 124.9 . . ?
C8' C4' C5' 116.0(8) . . ?
C8' C4' S3' 113.3(8) . . ?
C5' C4' S3' 130.7(9) . . ?
C4' S3' C9' 85.9(5) . . ?
C10 C9' C2' 120.32(11) . . ?
C10 C9' S3' 118.7(3) . . ?
C2' C9' S3' 120.7(3) . . ?
C9' C10 C32 120.35(11) . . ?
C9 C10 C32 120.35(11) . . ?
C9' C10 C11 119.48(11) . . ?
C9 C10 C11 119.48(11) . . ?
C32 C10 C11 120.02(11) . . ?
C12 C11 C10 121.15(11) . . ?
C12 C11 C20 119.00(12) . . ?
C10 C11 C20 119.82(11) . . ?
C13 C12 C11 121.85(12) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C18 119.27(12) . . ?
C12 C13 C14 121.88(12) . . ?
C18 C13 C14 118.84(12) . . ?
C15 C14 C13 120.60(13) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.48(13) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.87(12) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.56(12) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 122.09(12) . . ?
C19 C18 C13 119.26(12) . . ?
C17 C18 C13 118.65(12) . . ?
C20 C19 C18 121.52(12) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C11 119.09(11) . . ?
C19 C20 C1 121.44(11) . . ?
C11 C20 C1 119.43(11) . . ?
C22 C21 C1 175.35(14) . . ?
C21 C22 Si1 170.62(12) . . ?
C24 C23 C25 110.63(13) . . ?
C24 C23 Si1 115.36(11) . . ?
C25 C23 Si1 112.15(10) . . ?
C24 C23 H23 106.0 . . ?
C25 C23 H23 106.0 . . ?
Si1 C23 H23 106.0 . . ?
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 . . ?
C24' C23' C25' 110.2(14) . . ?
C24' C23' Si1 105.4(18) . . ?
C25' C23' Si1 115(2) . . ?
C24' C23' H23' 108.7 . . ?
C25' C23' H23' 108.7 . . ?
Si1 C23' H23' 108.7 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C23' C25' H25D 109.5 . . ?
C23' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C23' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C27 C26 C28 110.39(13) . . ?
C27 C26 Si1 113.91(10) . . ?
C28 C26 Si1 114.27(10) . . ?
C27 C26 H26 105.8 . . ?
C28 C26 H26 105.8 . . ?
Si1 C26 H26 105.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 110.61(13) . . ?
C30 C29 Si1 112.21(10) . . ?
C31 C29 Si1 112.72(10) . . ?
C30 C29 H29 107.0 . . ?
C31 C29 H29 107.0 . . ?
Si1 C29 H29 107.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C10 175.30(14) . . ?
C32 C33 Si2 171.82(12) . . ?
C36 C34 C35 110.68(13) . . ?
C36 C34 Si2 112.36(11) . . ?
C35 C34 Si2 110.76(10) . . ?
C36 C34 H34 107.6 . . ?
C35 C34 H34 107.6 . . ?
Si2 C34 H34 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 109.47(14) . . ?
C38 C37 Si2 114.88(11) . . ?
C39 C37 Si2 113.33(11) . . ?
C38 C37 H37 106.2 . . ?
C39 C37 H37 106.2 . . ?
Si2 C37 H37 106.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 110.93(13) . . ?
C41 C40 Si2 110.45(10) . . ?
C42 C40 Si2 112.39(11) . . ?
C41 C40 H40 107.6 . . ?
C42 C40 H40 107.6 . . ?
Si2 C40 H40 107.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38' C37' C39' 108.2(13) . . ?
C38' C37' Si2 109.2(19) . . ?
C39' C37' Si2 121(2) . . ?
C38' C37' H37' 105.7 . . ?
C39' C37' H37' 105.7 . . ?
Si2 C37' H37' 105.7 . . ?
C37' C38' H38D 109.5 . . ?
C37' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37' C39' H39D 109.5 . . ?
C37' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C41' C40' C42' 114.2(14) . . ?
C41' C40' Si2 99.0(17) . . ?
C42' C40' Si2 108(2) . . ?
C41' C40' H40' 111.6 . . ?
C42' C40' H40' 111.6 . . ?
Si2 C40' H40' 111.6 . . ?
C40' C41' H41D 109.5 . . ?
C40' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C40' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C40' C42' H42D 109.5 . . ?
C40' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C40' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?

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
C21 C1 C2 C9 -171.66(12) . . . . ?
C20 C1 C2 C9 3.86(19) . . . . ?
C21 C1 C2 S3 4.72(18) . . . . ?
C20 C1 C2 S3 -179.76(9) . . . . ?
C1 C2 S3 C4 -175.9(3) . . . . ?
C9 C2 S3 C4 0.8(2) . . . . ?
C2 S3 C4 C8 -0.2(4) . . . . ?
C2 S3 C4 C5 179.4(6) . . . . ?
C8 C4 C5 C6 0.7(6) . . . . ?
S3 C4 C5 C6 -178.9(5) . . . . ?
C4 C5 C6 S7 0.1(3) . . . . ?
C5 C6 S7 C8 -0.55(13) . . . . ?
C5 C4 C8 C9 179.9(3) . . . . ?
S3 C4 C8 C9 -0.5(5) . . . . ?
C5 C4 C8 S7 -1.1(6) . . . . ?
S3 C4 C8 S7 178.6(3) . . . . ?
C6 S7 C8 C4 0.9(3) . . . . ?
C6 S7 C8 C9 179.75(17) . . . . ?
C4 C8 C9 C10 176.9(4) . . . . ?
S7 C8 C9 C10 -1.9(3) . . . . ?
C4 C8 C9 C2 1.0(4) . . . . ?
S7 C8 C9 C2 -177.79(13) . . . . ?
C1 C2 C9 C10 -0.81(19) . . . . ?
S3 C2 C9 C10 -177.56(10) . . . . ?
C1 C2 C9 C8 175.61(13) . . . . ?
S3 C2 C9 C8 -1.14(14) . . . . ?
C21 C1 C2' C9' -171.66(12) . . . . ?
C20 C1 C2' C9' 3.86(19) . . . . ?
C21 C1 C2' C8' -3(2) . . . . ?
C20 C1 C2' C8' 173(2) . . . . ?
C1 C2' C8' C4' -175(7) . . . . ?
C9' C2' C8' C4' -5(8) . . . . ?
C1 C2' C8' S7' 15(5) . . . . ?
C9' C2' C8' S7' -175(3) . . . . ?
C4' C8' S7' C6' 4(7) . . . . ?
C2' C8' S7' C6' 176(3) . . . . ?
C8' S7' C6' C5' -5(3) . . . . ?
S7' C6' C5' C4' 4(8) . . . . ?
C2' C8' C4' C5' -176(7) . . . . ?
S7' C8' C4' C5' -3(13) . . . . ?
C2' C8' C4' S3' 6(12) . . . . ?
S7' C8' C4' S3' 179(6) . . . . ?
C6' C5' C4' C8' -1(13) . . . . ?
C6' C5' C4' S3' 177(10) . . . . ?
C8' C4' S3' C9' -4(9) . . . . ?
C5' C4' S3' C9' 178(13) . . . . ?
C1 C2' C9' C10 -0.81(19) . . . . ?
C8' C2' C9' C10 -172.9(15) . . . . ?
C1 C2' C9' S3' 173.1(4) . . . . ?
C8' C2' C9' S3' 1.1(16) . . . . ?
C4' S3' C9' C10 176(5) . . . . ?
C4' S3' C9' C2' 2(5) . . . . ?
C2' C9' C10 C32 172.67(12) . . . . ?
S3' C9' C10 C32 -1.4(4) . . . . ?
C2' C9' C10 C11 -2.95(18) . . . . ?
S3' C9' C10 C11 -177.0(4) . . . . ?
C8 C9 C10 C32 -2.8(2) . . . . ?
C2 C9 C10 C32 172.67(12) . . . . ?
C8 C9 C10 C11 -178.45(14) . . . . ?
C2 C9 C10 C11 -2.95(18) . . . . ?
C9' C10 C11 C12 -178.49(12) . . . . ?
C9 C10 C11 C12 -178.49(12) . . . . ?
C32 C10 C11 C12 5.86(19) . . . . ?
C9' C10 C11 C20 3.55(18) . . . . ?
C9 C10 C11 C20 3.55(18) . . . . ?
C32 C10 C11 C20 -172.09(12) . . . . ?
C10 C11 C12 C13 -177.62(12) . . . . ?
C20 C11 C12 C13 0.36(19) . . . . ?
C11 C12 C13 C18 -0.10(19) . . . . ?
C11 C12 C13 C14 178.94(12) . . . . ?
C12 C13 C14 C15 -179.22(13) . . . . ?
C18 C13 C14 C15 -0.2(2) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
C14 C15 C16 C17 0.1(2) . . . . ?
C15 C16 C17 C18 -0.1(2) . . . . ?
C16 C17 C18 C19 179.28(13) . . . . ?
C16 C17 C18 C13 -0.07(19) . . . . ?
C12 C13 C18 C19 -0.10(19) . . . . ?
C14 C13 C18 C19 -179.17(12) . . . . ?
C12 C13 C18 C17 179.27(12) . . . . ?
C14 C13 C18 C17 0.19(18) . . . . ?
C17 C18 C19 C20 -179.32(12) . . . . ?
C13 C18 C19 C20 0.02(19) . . . . ?
C18 C19 C20 C11 0.24(19) . . . . ?
C18 C19 C20 C1 178.27(12) . . . . ?
C12 C11 C20 C19 -0.43(18) . . . . ?
C10 C11 C20 C19 177.58(11) . . . . ?
C12 C11 C20 C1 -178.50(11) . . . . ?
C10 C11 C20 C1 -0.50(18) . . . . ?
C2' C1 C20 C19 178.82(12) . . . . ?
C2 C1 C20 C19 178.82(12) . . . . ?
C21 C1 C20 C19 -5.66(19) . . . . ?
C2' C1 C20 C11 -3.15(18) . . . . ?
C2 C1 C20 C11 -3.15(18) . . . . ?
C21 C1 C20 C11 172.37(11) . . . . ?
C22 Si1 C23 C24 53.68(13) . . . . ?
C29 Si1 C23 C24 170.44(11) . . . . ?
C26 Si1 C23 C24 -63.07(13) . . . . ?
C22 Si1 C23 C25 -178.44(11) . . . . ?
C29 Si1 C23 C25 -61.68(13) . . . . ?
C26 Si1 C23 C25 64.81(14) . . . . ?
C22 Si1 C23' C24' -53(2) . . . . ?
C29 Si1 C23' C24' 68.4(18) . . . . ?
C26 Si1 C23' C24' -173.1(15) . . . . ?
C22 Si1 C23' C25' -174.6(18) . . . . ?
C29 Si1 C23' C25' -53(2) . . . . ?
C26 Si1 C23' C25' 65(2) . . . . ?
C22 Si1 C26 C27 -63.11(12) . . . . ?
C29 Si1 C26 C27 178.74(10) . . . . ?
C23' Si1 C26 C27 63.9(10) . . . . ?
C23 Si1 C26 C27 53.05(13) . . . . ?
C22 Si1 C26 C28 168.72(11) . . . . ?
C29 Si1 C26 C28 50.57(13) . . . . ?
C23' Si1 C26 C28 -64.3(10) . . . . ?
C23 Si1 C26 C28 -75.12(13) . . . . ?
C22 Si1 C29 C30 -62.96(13) . . . . ?
C26 Si1 C29 C30 53.08(13) . . . . ?
C23' Si1 C29 C30 170.5(8) . . . . ?
C23 Si1 C29 C30 -176.83(11) . . . . ?
C22 Si1 C29 C31 62.72(13) . . . . ?
C26 Si1 C29 C31 178.77(11) . . . . ?
C23' Si1 C29 C31 -63.9(8) . . . . ?
C23 Si1 C29 C31 -51.14(13) . . . . ?
C33 Si2 C34 C36 -72.76(12) . . . . ?
C40' Si2 C34 C36 75.6(8) . . . . ?
C37 Si2 C34 C36 168.60(11) . . . . ?
C40 Si2 C34 C36 43.05(13) . . . . ?
C37' Si2 C34 C36 -172.4(7) . . . . ?
C33 Si2 C34 C35 51.59(12) . . . . ?
C40' Si2 C34 C35 -160.1(8) . . . . ?
C37 Si2 C34 C35 -67.05(12) . . . . ?
C40 Si2 C34 C35 167.4(1) . . . . ?
C37' Si2 C34 C35 -48.0(7) . . . . ?
C33 Si2 C37 C38 -27.85(15) . . . . ?
C34 Si2 C37 C38 91.14(14) . . . . ?
C40 Si2 C37 C38 -143.38(13) . . . . ?
C33 Si2 C37 C39 -154.72(13) . . . . ?
C34 Si2 C37 C39 -35.73(15) . . . . ?
C40 Si2 C37 C39 89.75(14) . . . . ?
C33 Si2 C40 C41 -55.36(12) . . . . ?
C34 Si2 C40 C41 -171.75(10) . . . . ?
C37 Si2 C40 C41 60.37(12) . . . . ?
C33 Si2 C40 C42 -179.82(11) . . . . ?
C34 Si2 C40 C42 63.79(13) . . . . ?
C37 Si2 C40 C42 -64.10(13) . . . . ?
C33 Si2 C40' C41' 37.3(16) . . . . ?
C34 Si2 C40' C41' -108.3(16) . . . . ?
C37' Si2 C40' C41' 146.5(16) . . . . ?
C33 Si2 C40' C42' 156.6(16) . . . . ?
C34 Si2 C40' C42' 10.9(19) . . . . ?
C37' Si2 C40' C42' -94.2(18) . . . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_m21274
_database_code_depnum_ccdc_archive 'CCDC 2181076'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: https://xray.uky.edu/Resources/scripts/ciffix 
_audit_update_record             
;
2022-06-22 deposited with the CCDC.	2022-09-18 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         'C40 H48 F2 S2 Si2'
_chemical_formula_sum            'C40 H48 F2 S2 Si2'
_chemical_formula_weight         687.08

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0582(4)
_cell_length_b                   15.1587(3)
_cell_length_c                   14.3900(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.860(1)
_cell_angle_gamma                90
_cell_volume                     3719.01(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9805
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.46

_exptl_crystal_description       slab
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.245
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            57693
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.952
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             8533
_reflns_number_gt                7722
_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       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+4.1761P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8533
_refine_ls_number_parameters     500
_refine_ls_number_restraints     359
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.163
_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
Si1 Si 0.14935(3) 0.57060(4) 0.83708(4) 0.01901(12) Uani 1 1 d . . . . .
Si2 Si 0.78836(3) 0.56174(3) 0.59253(4) 0.01644(12) Uani 1 1 d . . . . .
C1 C 0.37027(10) 0.55960(11) 0.68068(12) 0.0136(3) Uani 1 1 d D . . . .
C2 C 0.40637(11) 0.63805(12) 0.66004(9) 0.0137(3) Uani 0.9449(11) 1 d D U P A 1
S3 S 0.36250(3) 0.74198(3) 0.66933(3) 0.01521(11) Uani 0.9449(11) 1 d D U P A 1
C4 C 0.44935(11) 0.79072(12) 0.63544(6) 0.0162(4) Uani 0.9449(11) 1 d D U P A 1
C5 C 0.47301(11) 0.87863(13) 0.62184(12) 0.0182(4) Uani 0.9449(11) 1 d D U P A
1
F1 F 0.42668(7) 0.94907(8) 0.63413(9) 0.0259(3) Uani 0.9449(11) 1 d D U P A 1
C6 C 0.54773(11) 0.88299(12) 0.59475(13) 0.0182(4) Uani 0.9449(11) 1 d D U P A
1
F2 F 0.58664(7) 0.95700(8) 0.57508(9) 0.0270(3) Uani 0.9449(11) 1 d D U P A 1
S7 S 0.59366(3) 0.78168(3) 0.58527(3) 0.01568(11) Uani 0.9449(11) 1 d D U P A 1
C8 C 0.50801(12) 0.73117(13) 0.61895(12) 0.0135(4) Uani 0.9449(11) 1 d D U P A
1
C9 C 0.48599(11) 0.64076(12) 0.63141(12) 0.0137(3) Uani 0.9449(11) 1 d D U P A
1
C2' C 0.4132(8) 0.6351(7) 0.6586(10) 0.0137(3) Uani 0.0551(11) 1 d D U P A 2
C3' C 0.4033(6) 0.7304(7) 0.6644(6) 0.0177(18) Uani 0.0551(11) 1 d D U P A 2
S4' S 0.3236(5) 0.7862(6) 0.7014(6) 0.029(2) Uani 0.0551(11) 1 d D U P A 2
F1' F 0.3365(11) 0.9609(9) 0.6978(12) 0.038(5) Uani 0.0551(11) 1 d D U P A 2
C5' C 0.3724(7) 0.8848(7) 0.6804(8) 0.022(3) Uani 0.0551(11) 1 d D U P A 2
F2' F 0.494(1) 0.9434(11) 0.6259(12) 0.031(4) Uani 0.0551(11) 1 d D U P A 2
C6' C 0.4451(7) 0.8768(7) 0.6474(8) 0.021(2) Uani 0.0551(11) 1 d D U P A 2
C7' C 0.4621(7) 0.7867(7) 0.6386(6) 0.0162(4) Uani 0.0551(11) 1 d D U P A 2
S8' S 0.5447(5) 0.7318(5) 0.6007(6) 0.0182(14) Uani 0.0551(11) 1 d D U P A 2
C9' C 0.4898(7) 0.6389(6) 0.6235(10) 0.0137(3) Uani 0.0551(11) 1 d D U P A 2
C10 C 0.52864(10) 0.56348(11) 0.62220(12) 0.0141(3) Uani 1 1 d D . . . .
C11 C 0.49082(10) 0.47988(11) 0.63588(12) 0.0134(3) Uani 1 1 d . . . . .
C12 C 0.52955(10) 0.40021(12) 0.62120(12) 0.0164(3) Uani 1 1 d . . . . .
H12 H 0.582312 0.401501 0.602066 0.020 Uiso 1 1 calc R U . . .
C13 C 0.49343(11) 0.31903(12) 0.63368(12) 0.0173(4) Uani 1 1 d . . . . .
C14 C 0.53302(11) 0.23719(12) 0.61745(13) 0.0200(4) Uani 1 1 d . . . . .
H14 H 0.585351 0.237557 0.596796 0.024 Uiso 1 1 calc R U . . .
C15 C 0.49584(12) 0.15884(13) 0.63155(14) 0.0232(4) Uani 1 1 d . . . . .
H15 H 0.522614 0.104919 0.621376 0.028 Uiso 1 1 calc R U . . .
C16 C 0.41719(12) 0.15754(13) 0.66140(13) 0.0224(4) Uani 1 1 d . . . . .
H16 H 0.391695 0.102536 0.669826 0.027 Uiso 1 1 calc R U . . .
C17 C 0.37796(12) 0.23329(12) 0.67803(13) 0.0203(4) Uani 1 1 d . . . . .
H17 H 0.325725 0.230750 0.698855 0.024 Uiso 1 1 calc R U . . .
C18 C 0.41438(11) 0.31702(12) 0.66457(12) 0.0166(4) Uani 1 1 d . . . . .
C19 C 0.37467(10) 0.39512(11) 0.68038(11) 0.0127(3) Uani 1 1 d . . . . .
H19 H 0.322382 0.393162 0.701085 0.015 Uiso 1 1 calc R U . . .
C20 C 0.41111(10) 0.47791(11) 0.66602(12) 0.0135(3) Uani 1 1 d . . . . .
C21 C 0.29461(10) 0.56022(11) 0.72104(12) 0.0155(3) Uani 1 1 d . . . . .
C22 C 0.23294(11) 0.56322(12) 0.75943(13) 0.0181(4) Uani 1 1 d . . . . .
C23 C 0.19089(13) 0.53887(16) 0.95543(15) 0.0301(5) Uani 1 1 d . . . . .
H23 H 0.147636 0.542364 1.000561 0.036 Uiso 1 1 calc R U . . .
C24 C 0.25594(15) 0.6027(2) 0.98806(17) 0.0427(6) Uani 1 1 d . . . . .
H24A H 0.296947 0.604294 0.941943 0.064 Uiso 1 1 calc R U . . .
H24B H 0.278543 0.582666 1.047881 0.064 Uiso 1 1 calc R U . . .
H24C H 0.233881 0.661920 0.995194 0.064 Uiso 1 1 calc R U . . .
C25 C 0.22172(15) 0.44368(18) 0.95544(19) 0.0422(6) Uani 1 1 d . . . . .
H25A H 0.177798 0.402856 0.944768 0.063 Uiso 1 1 calc R U . . .
H25B H 0.247687 0.430726 1.015645 0.063 Uiso 1 1 calc R U . . .
H25C H 0.259335 0.436725 0.905922 0.063 Uiso 1 1 calc R U . . .
C26 C 0.06775(13) 0.49622(15) 0.79334(15) 0.0297(5) Uani 1 1 d . . . . .
H26 H 0.035999 0.531076 0.746667 0.036 Uiso 1 1 calc R U . . .
C27 C 0.09627(18) 0.41389(18) 0.7430(2) 0.0500(8) Uani 1 1 d . . . . .
H27A H 0.051058 0.381440 0.716763 0.075 Uiso 1 1 calc R U . . .
H27B H 0.125511 0.376060 0.787115 0.075 Uiso 1 1 calc R U . . .
H27C H 0.130515 0.431465 0.692828 0.075 Uiso 1 1 calc R U . . .
C28 C 0.01181(13) 0.46962(18) 0.87023(17) 0.0364(5) Uani 1 1 d . . . . .
H28A H -0.032870 0.437152 0.842692 0.055 Uiso 1 1 calc R U . . .
H28B H -0.007110 0.522715 0.901235 0.055 Uiso 1 1 calc R U . . .
H28C H 0.039755 0.432041 0.915737 0.055 Uiso 1 1 calc R U . . .
C29 C 0.11797(13) 0.69013(15) 0.83560(18) 0.0334(5) Uani 1 1 d . . . . .
H29 H 0.164119 0.725072 0.859413 0.040 Uiso 1 1 calc R U . . .
C30 C 0.0512(2) 0.7086(2) 0.9014(3) 0.0688(10) Uani 1 1 d . . . . .
H30A H 0.040858 0.772128 0.903045 0.103 Uiso 1 1 calc R U . . .
H30B H 0.066242 0.687942 0.964013 0.103 Uiso 1 1 calc R U . . .
H30C H 0.003859 0.677455 0.879253 0.103 Uiso 1 1 calc R U . . .
C31 C 0.09878(17) 0.72348(17) 0.7375(2) 0.0484(7) Uani 1 1 d . . . . .
H31A H 0.144709 0.716151 0.699067 0.073 Uiso 1 1 calc R U . . .
H31B H 0.084572 0.786061 0.739973 0.073 Uiso 1 1 calc R U . . .
H31C H 0.054713 0.689667 0.710446 0.073 Uiso 1 1 calc R U . . .
C32 C 0.61052(10) 0.56676(11) 0.60566(12) 0.0157(3) Uani 1 1 d . . . . .
C33 C 0.68077(11) 0.56766(12) 0.59838(13) 0.0183(4) Uani 1 1 d . . . . .
C34 C 0.82881(12) 0.52933(15) 0.71167(14) 0.0272(4) Uani 1 1 d . . . . .
H34 H 0.885975 0.516718 0.705749 0.033 Uiso 1 1 calc R U . . .
C35 C 0.82139(16) 0.60426(18) 0.78206(16) 0.0394(6) Uani 1 1 d . . . . .
H35A H 0.845569 0.657789 0.757736 0.059 Uiso 1 1 calc R U . . .
H35B H 0.848018 0.587561 0.840816 0.059 Uiso 1 1 calc R U . . .
H35C H 0.765810 0.615442 0.792723 0.059 Uiso 1 1 calc R U . . .
C36 C 0.79053(18) 0.44583(18) 0.75011(18) 0.0448(6) Uani 1 1 d . . . . .
H36A H 0.733638 0.454317 0.751727 0.067 Uiso 1 1 calc R U . . .
H36B H 0.811498 0.434336 0.813162 0.067 Uiso 1 1 calc R U . . .
H36C H 0.802025 0.395541 0.709978 0.067 Uiso 1 1 calc R U . . .
C37 C 0.81023(12) 0.47760(14) 0.50024(15) 0.0243(4) Uani 1 1 d . . . . .
H37 H 0.793308 0.504710 0.439491 0.029 Uiso 1 1 calc R U . . .
C38 C 0.76425(14) 0.39157(14) 0.50789(15) 0.0307(5) Uani 1 1 d . . . . .
H38A H 0.708109 0.404732 0.510352 0.046 Uiso 1 1 calc R U . . .
H38B H 0.781355 0.360289 0.564601 0.046 Uiso 1 1 calc R U . . .
H38C H 0.773789 0.354484 0.453629 0.046 Uiso 1 1 calc R U . . .
C39 C 0.89813(15) 0.4586(2) 0.4938(2) 0.0560(9) Uani 1 1 d . . . . .
H39A H 0.906697 0.418655 0.441503 0.084 Uiso 1 1 calc R U . . .
H39B H 0.917559 0.430947 0.551624 0.084 Uiso 1 1 calc R U . . .
H39C H 0.926343 0.513962 0.484048 0.084 Uiso 1 1 calc R U . . .
C40 C 0.82238(11) 0.67610(14) 0.56125(15) 0.0239(4) Uani 1 1 d . . . . .
H40 H 0.799189 0.717109 0.607351 0.029 Uiso 1 1 calc R U . . .
C41 C 0.78996(14) 0.70457(14) 0.46581(15) 0.0308(5) Uani 1 1 d . . . . .
H41A H 0.813251 0.668141 0.417676 0.046 Uiso 1 1 calc R U . . .
H41B H 0.802954 0.766672 0.455304 0.046 Uiso 1 1 calc R U . . .
H41C H 0.732857 0.697178 0.463159 0.046 Uiso 1 1 calc R U . . .
C42 C 0.91135(14) 0.68917(19) 0.5693(2) 0.0486(7) Uani 1 1 d . . . . .
H42A H 0.936468 0.655405 0.520419 0.073 Uiso 1 1 calc R U . . .
H42B H 0.930841 0.668546 0.630348 0.073 Uiso 1 1 calc R U . . .
H42C H 0.923679 0.751918 0.562377 0.073 Uiso 1 1 calc R U . . .


_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
Si1 C22 1.8433(19) . ?
Si1 C26 1.884(2) . ?
Si1 C23 1.886(2) . ?
Si1 C29 1.889(2) . ?
Si2 C33 1.8422(19) . ?
Si2 C37 1.887(2) . ?
Si2 C40 1.887(2) . ?
Si2 C34 1.892(2) . ?
C1 C2 1.376(2) . ?
C1 C2' 1.401(7) . ?
C1 C21 1.432(2) . ?
C1 C20 1.440(2) . ?
C2 C9 1.433(2) . ?
C2 S3 1.751(2) . ?
S3 C4 1.739(2) . ?
C4 C8 1.374(3) . ?
C4 C5 1.408(3) . ?
C5 F1 1.344(2) . ?
C5 C6 1.346(3) . ?
C6 F2 1.338(2) . ?
C6 S7 1.731(2) . ?
S7 C8 1.733(2) . ?
C8 C9 1.434(3) . ?
C9 C10 1.388(2) . ?
C2' C9' 1.417(9) . ?
C2' C3' 1.457(9) . ?
C3' C7' 1.377(9) . ?
C3' S4' 1.701(8) . ?
S4' C5' 1.742(9) . ?
F1' C5' 1.334(9) . ?
C5' C6' 1.347(9) . ?
F2' C6' 1.352(9) . ?
C6' C7' 1.402(9) . ?
C7' S8' 1.740(9) . ?
S8' C9' 1.728(10) . ?
C9' C10 1.322(8) . ?
C10 C32 1.425(2) . ?
C10 C11 1.438(2) . ?
C11 C12 1.396(2) . ?
C11 C20 1.441(2) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C18 1.434(3) . ?
C13 C14 1.435(2) . ?
C14 C15 1.365(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.422(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.354(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.429(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(2) . ?
C19 C20 1.419(2) . ?
C19 H19 0.9500 . ?
C21 C22 1.205(3) . ?
C23 C24 1.534(3) . ?
C23 C25 1.536(4) . ?
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 C27 1.530(3) . ?
C26 C28 1.538(3) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.525(4) . ?
C29 C30 1.530(3) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.206(3) . ?
C34 C35 1.530(3) . ?
C34 C36 1.536(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.528(3) . ?
C37 C39 1.533(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.526(3) . ?
C40 C42 1.531(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
C22 Si1 C26 109.81(9) . . ?
C22 Si1 C23 104.87(9) . . ?
C26 Si1 C23 113.65(10) . . ?
C22 Si1 C29 106.01(10) . . ?
C26 Si1 C29 111.36(11) . . ?
C23 Si1 C29 110.65(11) . . ?
C33 Si2 C37 106.57(9) . . ?
C33 Si2 C40 106.29(9) . . ?
C37 Si2 C40 112.56(9) . . ?
C33 Si2 C34 107.80(9) . . ?
C37 Si2 C34 112.81(10) . . ?
C40 Si2 C34 110.41(10) . . ?
C2 C1 C21 119.82(16) . . ?
C2' C1 C21 124.8(6) . . ?
C2 C1 C20 119.32(16) . . ?
C2' C1 C20 114.2(6) . . ?
C21 C1 C20 120.78(15) . . ?
C1 C2 C9 121.46(17) . . ?
C1 C2 S3 124.46(14) . . ?
C9 C2 S3 114.06(13) . . ?
C4 S3 C2 89.47(9) . . ?
C8 C4 C5 112.59(18) . . ?
C8 C4 S3 113.64(15) . . ?
C5 C4 S3 133.76(16) . . ?
F1 C5 C6 124.44(18) . . ?
F1 C5 C4 124.15(18) . . ?
C6 C5 C4 111.41(17) . . ?
F2 C6 C5 125.65(17) . . ?
F2 C6 S7 119.87(14) . . ?
C5 C6 S7 114.48(14) . . ?
C6 S7 C8 88.97(9) . . ?
C4 C8 C9 114.28(18) . . ?
C4 C8 S7 112.55(15) . . ?
C9 C8 S7 133.16(16) . . ?
C10 C9 C2 120.54(17) . . ?
C10 C9 C8 130.90(18) . . ?
C2 C9 C8 108.54(16) . . ?
C1 C2' C9' 127.6(11) . . ?
C1 C2' C3' 137.2(11) . . ?
C9' C2' C3' 95.2(6) . . ?
C7' C3' C2' 120.8(8) . . ?
C7' C3' S4' 111.8(7) . . ?
C2' C3' S4' 127.3(9) . . ?
C3' S4' C5' 88.9(6) . . ?
F1' C5' C6' 125.3(11) . . ?
F1' C5' S4' 118.9(10) . . ?
C6' C5' S4' 115.8(8) . . ?
C5' C6' F2' 126.5(11) . . ?
C5' C6' C7' 108.3(8) . . ?
F2' C6' C7' 125.1(11) . . ?
C3' C7' C6' 115.2(8) . . ?
C3' C7' S8' 113.1(7) . . ?
C6' C7' S8' 131.8(8) . . ?
C9' S8' C7' 83.2(5) . . ?
C10 C9' C2' 115.9(10) . . ?
C10 C9' S8' 115.3(8) . . ?
C2' C9' S8' 127.8(6) . . ?
C9' C10 C32 117.8(6) . . ?
C9 C10 C32 120.40(16) . . ?
C9' C10 C11 122.2(6) . . ?
C9 C10 C11 119.46(16) . . ?
C32 C10 C11 120.00(15) . . ?
C12 C11 C10 121.66(16) . . ?
C12 C11 C20 118.91(16) . . ?
C10 C11 C20 119.43(15) . . ?
C13 C12 C11 122.16(16) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C18 118.94(16) . . ?
C12 C13 C14 122.09(17) . . ?
C18 C13 C14 118.97(17) . . ?
C15 C14 C13 120.31(18) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.30(18) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 121.20(18) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 120.64(18) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 121.28(17) . . ?
C19 C18 C13 120.15(16) . . ?
C17 C18 C13 118.57(16) . . ?
C18 C19 C20 120.85(16) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C1 121.55(15) . . ?
C19 C20 C11 118.97(15) . . ?
C1 C20 C11 119.48(15) . . ?
C22 C21 C1 176.16(19) . . ?
C21 C22 Si1 169.85(17) . . ?
C24 C23 C25 110.4(2) . . ?
C24 C23 Si1 111.25(16) . . ?
C25 C23 Si1 111.00(16) . . ?
C24 C23 H23 108.0 . . ?
C25 C23 H23 108.0 . . ?
Si1 C23 H23 108.0 . . ?
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 . . ?
C27 C26 C28 109.9(2) . . ?
C27 C26 Si1 113.80(17) . . ?
C28 C26 Si1 112.68(15) . . ?
C27 C26 H26 106.6 . . ?
C28 C26 H26 106.6 . . ?
Si1 C26 H26 106.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 111.7(2) . . ?
C31 C29 Si1 112.37(17) . . ?
C30 C29 Si1 112.62(19) . . ?
C31 C29 H29 106.5 . . ?
C30 C29 H29 106.5 . . ?
Si1 C29 H29 106.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C10 175.17(19) . . ?
C32 C33 Si2 175.83(17) . . ?
C35 C34 C36 109.2(2) . . ?
C35 C34 Si2 111.81(15) . . ?
C36 C34 Si2 113.18(16) . . ?
C35 C34 H34 107.5 . . ?
C36 C34 H34 107.5 . . ?
Si2 C34 H34 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 110.4(2) . . ?
C38 C37 Si2 114.36(15) . . ?
C39 C37 Si2 112.71(15) . . ?
C38 C37 H37 106.2 . . ?
C39 C37 H37 106.2 . . ?
Si2 C37 H37 106.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 111.2(2) . . ?
C41 C40 Si2 111.67(14) . . ?
C42 C40 Si2 114.36(16) . . ?
C41 C40 H40 106.4 . . ?
C42 C40 H40 106.4 . . ?
Si2 C40 H40 106.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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
C21 C1 C2 C9 171.53(14) . . . . ?
C20 C1 C2 C9 -5.1(2) . . . . ?
C21 C1 C2 S3 -6.3(2) . . . . ?
C20 C1 C2 S3 177.04(12) . . . . ?
C1 C2 S3 C4 177.93(13) . . . . ?
C9 C2 S3 C4 -0.07(9) . . . . ?
C2 S3 C4 C8 -0.48(9) . . . . ?
C2 S3 C4 C5 -179.86(11) . . . . ?
C8 C4 C5 F1 -179.49(15) . . . . ?
S3 C4 C5 F1 -0.1(2) . . . . ?
C8 C4 C5 C6 0.69(18) . . . . ?
S3 C4 C5 C6 -179.92(9) . . . . ?
F1 C5 C6 F2 -0.8(3) . . . . ?
C4 C5 C6 F2 178.99(14) . . . . ?
F1 C5 C6 S7 179.62(14) . . . . ?
C4 C5 C6 S7 -0.56(19) . . . . ?
F2 C6 S7 C8 -179.35(15) . . . . ?
C5 C6 S7 C8 0.22(15) . . . . ?
C5 C4 C8 C9 -179.56(13) . . . . ?
S3 C4 C8 C9 0.92(16) . . . . ?
C5 C4 C8 S7 -0.53(14) . . . . ?
S3 C4 C8 S7 179.95(7) . . . . ?
C6 S7 C8 C4 0.19(12) . . . . ?
C6 S7 C8 C9 178.97(18) . . . . ?
C1 C2 C9 C10 1.1(2) . . . . ?
S3 C2 C9 C10 179.16(14) . . . . ?
C1 C2 C9 C8 -177.50(15) . . . . ?
S3 C2 C9 C8 0.56(15) . . . . ?
C4 C8 C9 C10 -179.34(17) . . . . ?
S7 C8 C9 C10 1.9(3) . . . . ?
C4 C8 C9 C2 -0.93(18) . . . . ?
S7 C8 C9 C2 -179.70(13) . . . . ?
C21 C1 C2' C9' 176.2(4) . . . . ?
C20 C1 C2' C9' 0.8(9) . . . . ?
C21 C1 C2' C3' -0.5(15) . . . . ?
C20 C1 C2' C3' -175.9(8) . . . . ?
C1 C2' C3' C7' 177.1(13) . . . . ?
C9' C2' C3' C7' -0.3(3) . . . . ?
C1 C2' C3' S4' -2.8(13) . . . . ?
C9' C2' C3' S4' 179.8(2) . . . . ?
C7' C3' S4' C5' 0.1(3) . . . . ?
C2' C3' S4' C5' -179.96(17) . . . . ?
C3' S4' C5' F1' -179.9(4) . . . . ?
C3' S4' C5' C6' 0.0(4) . . . . ?
F1' C5' C6' F2' -0.2(9) . . . . ?
S4' C5' C6' F2' 179.9(4) . . . . ?
F1' C5' C6' C7' 179.8(5) . . . . ?
S4' C5' C6' C7' 0.0(6) . . . . ?
C2' C3' C7' C6' 179.9(3) . . . . ?
S4' C3' C7' C6' -0.1(5) . . . . ?
C2' C3' C7' S8' -0.1(4) . . . . ?
S4' C3' C7' S8' 179.8(3) . . . . ?
C5' C6' C7' C3' 0.1(6) . . . . ?
F2' C6' C7' C3' -179.8(5) . . . . ?
C5' C6' C7' S8' -179.9(5) . . . . ?
F2' C6' C7' S8' 0.2(9) . . . . ?
C3' C7' S8' C9' 0.4(4) . . . . ?
C6' C7' S8' C9' -179.7(6) . . . . ?
C1 C2' C9' C10 -9.0(8) . . . . ?
C3' C2' C9' C10 168.8(10) . . . . ?
C1 C2' C9' S8' -177.1(12) . . . . ?
C3' C2' C9' S8' 0.6(5) . . . . ?
C7' S8' C9' C10 -168.9(10) . . . . ?
C7' S8' C9' C2' -0.6(5) . . . . ?
C2' C9' C10 C32 -167.5(4) . . . . ?
S8' C9' C10 C32 2.1(10) . . . . ?
C2' C9' C10 C11 13.1(9) . . . . ?
S8' C9' C10 C11 -177.3(4) . . . . ?
C2 C9 C10 C32 -171.76(14) . . . . ?
C8 C9 C10 C32 6.5(3) . . . . ?
C2 C9 C10 C11 3.9(2) . . . . ?
C8 C9 C10 C11 -177.81(17) . . . . ?
C9' C10 C11 C12 170.7(7) . . . . ?
C9 C10 C11 C12 175.54(17) . . . . ?
C32 C10 C11 C12 -8.7(3) . . . . ?
C9' C10 C11 C20 -9.7(8) . . . . ?
C9 C10 C11 C20 -4.8(2) . . . . ?
C32 C10 C11 C20 170.88(16) . . . . ?
C10 C11 C12 C13 -179.62(17) . . . . ?
C20 C11 C12 C13 0.8(3) . . . . ?
C11 C12 C13 C18 -1.4(3) . . . . ?
C11 C12 C13 C14 179.21(17) . . . . ?
C12 C13 C14 C15 179.22(18) . . . . ?
C18 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C16 C17 C18 C19 179.31(18) . . . . ?
C16 C17 C18 C13 -0.4(3) . . . . ?
C12 C13 C18 C19 0.9(3) . . . . ?
C14 C13 C18 C19 -179.72(16) . . . . ?
C12 C13 C18 C17 -179.43(17) . . . . ?
C14 C13 C18 C17 0.0(3) . . . . ?
C17 C18 C19 C20 -179.44(16) . . . . ?
C13 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C1 178.99(16) . . . . ?
C18 C19 C20 C11 -0.9(2) . . . . ?
C2 C1 C20 C19 -175.81(15) . . . . ?
C2' C1 C20 C19 -176.8(7) . . . . ?
C21 C1 C20 C19 7.6(3) . . . . ?
C2 C1 C20 C11 4.1(2) . . . . ?
C2' C1 C20 C11 3.1(7) . . . . ?
C21 C1 C20 C11 -172.54(16) . . . . ?
C12 C11 C20 C19 0.4(2) . . . . ?
C10 C11 C20 C19 -179.25(15) . . . . ?
C12 C11 C20 C1 -179.49(16) . . . . ?
C10 C11 C20 C1 0.9(2) . . . . ?
C26 Si1 C22 C21 -145.9(9) . . . . ?
C23 Si1 C22 C21 -23.5(9) . . . . ?
C29 Si1 C22 C21 93.7(9) . . . . ?
C22 Si1 C23 C24 61.11(19) . . . . ?
C26 Si1 C23 C24 -178.95(17) . . . . ?
C29 Si1 C23 C24 -52.8(2) . . . . ?
C22 Si1 C23 C25 -62.22(17) . . . . ?
C26 Si1 C23 C25 57.72(18) . . . . ?
C29 Si1 C23 C25 -176.12(15) . . . . ?
C22 Si1 C26 C27 31.1(2) . . . . ?
C23 Si1 C26 C27 -86.0(2) . . . . ?
C29 Si1 C26 C27 148.19(19) . . . . ?
C22 Si1 C26 C28 157.10(17) . . . . ?
C23 Si1 C26 C28 40.0(2) . . . . ?
C29 Si1 C26 C28 -85.8(2) . . . . ?
C22 Si1 C29 C31 55.9(2) . . . . ?
C26 Si1 C29 C31 -63.5(2) . . . . ?
C23 Si1 C29 C31 169.03(17) . . . . ?
C22 Si1 C29 C30 -176.9(2) . . . . ?
C26 Si1 C29 C30 63.7(2) . . . . ?
C23 Si1 C29 C30 -63.7(2) . . . . ?
C33 Si2 C34 C35 -71.25(18) . . . . ?
C37 Si2 C34 C35 171.37(16) . . . . ?
C40 Si2 C34 C35 44.47(19) . . . . ?
C33 Si2 C34 C36 52.52(18) . . . . ?
C37 Si2 C34 C36 -64.86(19) . . . . ?
C40 Si2 C34 C36 168.24(16) . . . . ?
C33 Si2 C37 C38 -47.14(17) . . . . ?
C40 Si2 C37 C38 -163.28(15) . . . . ?
C34 Si2 C37 C38 70.97(17) . . . . ?
C33 Si2 C37 C39 -174.4(2) . . . . ?
C40 Si2 C37 C39 69.5(2) . . . . ?
C34 Si2 C37 C39 -56.3(2) . . . . ?
C33 Si2 C40 C41 -62.74(16) . . . . ?
C37 Si2 C40 C41 53.57(17) . . . . ?
C34 Si2 C40 C41 -179.39(14) . . . . ?
C33 Si2 C40 C42 169.95(18) . . . . ?
C37 Si2 C40 C42 -73.7(2) . . . . ?
C34 Si2 C40 C42 53.3(2) . . . . ?

_refine_diff_density_max         1.093
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.057



