# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_x13009
_database_code_depnum_ccdc_archive 'CCDC 2000560'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2018). 
# CIFFIX: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2020-05-02 deposited with the CCDC.	2020-06-22 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         'C60 H76 F2 S2 Si2'
_chemical_formula_sum            'C60 H76 F2 S2 Si2'
_chemical_formula_weight         955.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   9.0185(2)
_cell_length_b                   11.1498(2)
_cell_length_c                   13.6960(3)
_cell_angle_alpha                84.062(1)
_cell_angle_beta                 89.316(1)
_cell_angle_gamma                81.541(1)
_cell_volume                     1354.90(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      67.66

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             514
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.647
_shelx_estimated_absorpt_T_min   0.656
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_T_max  0.968
_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     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus rotating anode'
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 5.6
_diffrn_reflns_number            17831
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.244
_diffrn_reflns_theta_max         67.657
_diffrn_reflns_theta_full        67.657
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981

_reflns_number_total             4811
_reflns_number_gt                3805
_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       'APEX2 (Bruker-AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2006)'
_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)+(0.1489P)²+1.6626P] 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         4811
_refine_ls_number_parameters     349
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.2655
_refine_ls_wR_factor_gt          0.2428
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_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 0.51240(11) 0.86219(9) 0.78360(8) 0.0472(3) Uani 1 1 d . . . . .
C1 C 0.5014(4) 0.5889(3) 0.5670(2) 0.0355(7) Uani 1 1 d . . . . .
C2 C 0.6222(4) 0.5685(3) 0.5010(2) 0.0346(7) Uani 1 1 d . . . . .
C3 C 0.7451(4) 0.6321(3) 0.5002(2) 0.0361(7) Uani 1 1 d . . . . .
H3 H 0.746657 0.691256 0.545201 0.043 Uiso 1 1 calc R U . . .
C4 C 0.8649(4) 0.6122(3) 0.4362(2) 0.0367(7) Uani 1 1 d . . . . .
C5 C 0.9893(4) 0.6764(3) 0.4369(3) 0.0394(8) Uani 1 1 d . . . . .
H5 H 0.992486 0.734950 0.482232 0.047 Uiso 1 1 calc R U . A 1
C6 C 1.1040(4) 0.6543(3) 0.3731(3) 0.0412(8) Uani 0.602(3) 1 d D U P B 1
S7 S 1.2649(3) 0.7237(2) 0.35755(19) 0.0442(5) Uani 0.602(3) 1 d D U P B 1
C8 C 1.3255(8) 0.6314(7) 0.2643(6) 0.0464(15) Uani 0.602(3) 1 d D U P B 1
F1 F 1.4586(4) 0.6456(4) 0.2244(3) 0.0586(9) Uani 0.602(3) 1 d D U P B 1
C9 C 1.233(2) 0.553(2) 0.2437(16) 0.0477(9) Uani 0.602(3) 1 d D U P B 1
H9 H 1.252454 0.496549 0.196000 0.057 Uiso 0.602(3) 1 calc R U P B 1
C10 C 1.1018(4) 0.5659(3) 0.3035(3) 0.0415(8) Uani 0.602(3) 1 d D U P B 1
C6' C 1.1040(4) 0.6543(3) 0.3731(3) 0.0412(8) Uani 0.398(3) 1 d D U P B 2
C7' C 1.240(2) 0.7075(19) 0.3708(15) 0.0442(5) Uani 0.398(3) 1 d D U P B 2
H7' H 1.265022 0.761473 0.415209 0.053 Uiso 0.398(3) 1 calc R U P B 2
F1' F 1.4622(7) 0.6972(6) 0.2688(5) 0.0586(9) Uani 0.398(3) 1 d D U P B 2
C8' C 1.3251(12) 0.6696(11) 0.2970(9) 0.0464(15) Uani 0.398(3) 1 d D U P B 2
S9' S 1.2592(7) 0.5598(7) 0.2325(5) 0.0477(9) Uani 0.398(3) 1 d D U P B 2
C10' C 1.1018(4) 0.5659(3) 0.3035(3) 0.0415(8) Uani 0.398(3) 1 d D U P B 2
C11 C 0.9841(4) 0.5024(3) 0.3009(3) 0.0407(8) Uani 1 1 d . . . . .
H11 H 0.983512 0.444289 0.254904 0.049 Uiso 1 1 calc R U . B 1
C12 C 0.8622(4) 0.5230(3) 0.3666(2) 0.0370(7) Uani 1 1 d . . . . .
C13 C 0.7407(4) 0.4592(3) 0.3671(2) 0.0372(7) Uani 1 1 d . . . . .
H13 H 0.739073 0.400703 0.321559 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6205(4) 0.4781(3) 0.4323(2) 0.0354(7) Uani 1 1 d . . . . .
C15 C 0.5024(4) 0.6786(3) 0.6347(3) 0.0400(8) Uani 1 1 d . . . . .
C16 C 0.5039(4) 0.7528(3) 0.6922(3) 0.0441(8) Uani 1 1 d . . . . .
C17 C 0.4651(10) 0.7843(14) 0.904(3) 0.061(3) Uani 0.733(7) 1 d D U P C 1
H17 H 0.449612 0.848735 0.950665 0.073 Uiso 0.733(7) 1 calc R U P C 1
C18 C 0.3119(8) 0.7404(8) 0.8952(5) 0.0742(18) Uani 0.733(7) 1 d D U P C 1
H18A H 0.239636 0.809469 0.865088 0.089 Uiso 0.733(7) 1 calc R U P C 1
H18B H 0.322666 0.676053 0.849842 0.089 Uiso 0.733(7) 1 calc R U P C 1
C19 C 0.2462(10) 0.6905(9) 0.9916(6) 0.094(2) Uani 0.733(7) 1 d D U P C 1
H19A H 0.234069 0.754100 1.037555 0.113 Uiso 0.733(7) 1 calc R U P C 1
H19B H 0.316290 0.620051 1.021822 0.113 Uiso 0.733(7) 1 calc R U P C 1
C20 C 0.0929(13) 0.6501(13) 0.9746(10) 0.125(5) Uani 0.733(7) 1 d D U P C 1
H20A H 0.013990 0.720762 0.973410 0.188 Uiso 0.733(7) 1 calc R U P C 1
H20B H 0.073375 0.588659 1.027764 0.188 Uiso 0.733(7) 1 calc R U P C 1
H20C H 0.094002 0.615228 0.911697 0.188 Uiso 0.733(7) 1 calc R U P C 1
C21 C 0.5872(14) 0.6853(14) 0.9507(9) 0.083(3) Uani 0.733(7) 1 d D U P C 1
H21A H 0.566041 0.667745 1.020591 0.125 Uiso 0.733(7) 1 calc R U P C 1
H21B H 0.684860 0.713879 0.943108 0.125 Uiso 0.733(7) 1 calc R U P C 1
H21C H 0.589007 0.611099 0.917830 0.125 Uiso 0.733(7) 1 calc R U P C 1
C17' C 0.477(3) 0.788(4) 0.916(8) 0.061(3) Uani 0.267(7) 1 d D U P C 2
H17' H 0.514985 0.839071 0.963133 0.073 Uiso 0.267(7) 1 calc R U P C 2
C18' C 0.315(2) 0.7717(18) 0.9468(15) 0.0742(18) Uani 0.267(7) 1 d D U P C 2
H18C H 0.309094 0.760640 1.019358 0.089 Uiso 0.267(7) 1 calc R U P C 2
H18D H 0.245842 0.846230 0.923312 0.089 Uiso 0.267(7) 1 calc R U P C 2
C19' C 0.267(3) 0.664(2) 0.9060(15) 0.094(2) Uani 0.267(7) 1 d D U P C 2
H19C H 0.359870 0.610716 0.890991 0.113 Uiso 0.267(7) 1 calc R U P C 2
H19D H 0.218448 0.695807 0.841986 0.113 Uiso 0.267(7) 1 calc R U P C 2
C20' C 0.165(4) 0.582(3) 0.957(3) 0.125(5) Uani 0.267(7) 1 d D U P C 2
H20D H 0.150364 0.518313 0.915026 0.188 Uiso 0.267(7) 1 calc R U P C 2
H20E H 0.210769 0.543615 1.019250 0.188 Uiso 0.267(7) 1 calc R U P C 2
H20F H 0.067915 0.629568 0.969748 0.188 Uiso 0.267(7) 1 calc R U P C 2
C21' C 0.575(4) 0.662(5) 0.929(3) 0.083(3) Uani 0.267(7) 1 d D U P C 2
H21D H 0.678125 0.670380 0.909660 0.125 Uiso 0.267(7) 1 calc R U P C 2
H21E H 0.573126 0.628289 0.997820 0.125 Uiso 0.267(7) 1 calc R U P C 2
H21F H 0.535568 0.607194 0.887527 0.125 Uiso 0.267(7) 1 calc R U P C 2
C22 C 0.3650(6) 0.9987(4) 0.7486(3) 0.0618(11) Uani 1 1 d . . . . .
H22 H 0.266733 0.967123 0.749585 0.074 Uiso 1 1 calc R U . . .
C23 C 0.3525(8) 1.0916(5) 0.8239(4) 0.0940(19) Uani 1 1 d . . . . .
H23A H 0.342859 1.047500 0.889698 0.113 Uiso 1 1 calc R U . . .
H23B H 0.447756 1.125878 0.823417 0.113 Uiso 1 1 calc R U . . .
C24 C 0.2288(8) 1.1938(6) 0.8113(6) 0.103(2) Uani 1 1 d D . . . .
H24A H 0.227016 1.232366 0.742773 0.123 Uiso 1 1 calc R U . . .
H24B H 0.244019 1.255924 0.855374 0.123 Uiso 1 1 calc R U . . .
C25 C 0.0841(9) 1.1490(7) 0.8344(6) 0.120(3) Uani 1 1 d D . . . .
H25A H 0.052865 1.109910 0.778690 0.181 Uiso 1 1 calc R U . . .
H25B H 0.007696 1.217726 0.846832 0.181 Uiso 1 1 calc R U . . .
H25C H 0.096206 1.089725 0.892781 0.181 Uiso 1 1 calc R U . . .
C26 C 0.3837(7) 1.0568(5) 0.6450(4) 0.0844(16) Uani 1 1 d . . . . .
H26A H 0.298736 1.120956 0.628323 0.127 Uiso 1 1 calc R U . . .
H26B H 0.387553 0.994730 0.599012 0.127 Uiso 1 1 calc R U . . .
H26C H 0.477040 1.092329 0.640786 0.127 Uiso 1 1 calc R U . . .
C27 C 0.6997(11) 0.9162(10) 0.7705(8) 0.057(2) Uani 0.602(7) 1 d D U P C 1
H27 H 0.697450 0.983773 0.716307 0.069 Uiso 0.602(7) 1 calc R U P C 1
C28 C 0.8249(8) 0.8139(7) 0.7550(7) 0.0694(16) Uani 0.602(7) 1 d D U P C 1
H28A H 0.793124 0.767448 0.703053 0.083 Uiso 0.602(7) 1 calc R U P C 1
H28B H 0.837807 0.757908 0.816226 0.083 Uiso 0.602(7) 1 calc R U P C 1
C29 C 0.9788(11) 0.8515(14) 0.7261(10) 0.090(3) Uani 0.602(7) 1 d D U P C 1
H29A H 1.020964 0.885896 0.781584 0.108 Uiso 0.602(7) 1 calc R U P C 1
H29B H 1.049120 0.779082 0.710570 0.108 Uiso 0.602(7) 1 calc R U P C 1
C30 C 0.9602(16) 0.9470(11) 0.636(1) 0.102(3) Uani 0.602(7) 1 d D U P C 1
H30A H 0.923359 0.911169 0.580328 0.153 Uiso 0.602(7) 1 calc R U P C 1
H30B H 1.057146 0.973375 0.619369 0.153 Uiso 0.602(7) 1 calc R U P C 1
H30C H 0.888116 1.017383 0.651054 0.153 Uiso 0.602(7) 1 calc R U P C 1
C31 C 0.755(4) 0.958(2) 0.8721(14) 0.095(8) Uani 0.602(7) 1 d D U P C 1
H31A H 0.767818 0.887582 0.922314 0.143 Uiso 0.602(7) 1 calc R U P C 1
H31B H 0.680189 1.022073 0.894129 0.143 Uiso 0.602(7) 1 calc R U P C 1
H31C H 0.850988 0.988473 0.861509 0.143 Uiso 0.602(7) 1 calc R U P C 1
C27' C 0.725(2) 0.8766(16) 0.7912(11) 0.057(2) Uani 0.398(7) 1 d D U P C 2
H27' H 0.786557 0.801238 0.823355 0.069 Uiso 0.398(7) 1 calc R U P C 2
C28' C 0.7849(12) 0.9189(11) 0.6909(9) 0.0694(16) Uani 0.398(7) 1 d D U P C 2
H28C H 0.767447 1.009114 0.681051 0.083 Uiso 0.398(7) 1 calc R U P C 2
H28D H 0.729409 0.888270 0.639141 0.083 Uiso 0.398(7) 1 calc R U P C 2
C29' C 0.9558(15) 0.873(2) 0.6809(16) 0.090(3) Uani 0.398(7) 1 d D U P C 2
H29C H 1.007618 0.884093 0.741944 0.108 Uiso 0.398(7) 1 calc R U P C 2
H29D H 0.970232 0.784746 0.673227 0.108 Uiso 0.398(7) 1 calc R U P C 2
C30' C 1.026(3) 0.9394(18) 0.5945(15) 0.102(3) Uani 0.398(7) 1 d D U P C 2
H30D H 1.133340 0.907219 0.591539 0.153 Uiso 0.398(7) 1 calc R U P C 2
H30E H 0.977119 0.927281 0.533639 0.153 Uiso 0.398(7) 1 calc R U P C 2
H30F H 1.014515 1.026656 0.602377 0.153 Uiso 0.398(7) 1 calc R U P C 2
C31' C 0.734(7) 0.996(4) 0.848(2) 0.095(8) Uani 0.398(7) 1 d D U P C 2
H31D H 0.698185 0.981634 0.915049 0.143 Uiso 0.398(7) 1 calc R U P C 2
H31E H 0.838310 1.010965 0.848756 0.143 Uiso 0.398(7) 1 calc R U P C 2
H31F H 0.671550 1.066277 0.813257 0.143 Uiso 0.398(7) 1 calc R U P C 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 C16 1.845(4) . ?
Si1 C17 1.86(3) . ?
Si1 C27 1.875(12) . ?
Si1 C22 1.893(4) . ?
Si1 C27' 1.952(19) . ?
Si1 C17' 1.96(9) . ?
C1 C2 1.415(5) . ?
C1 C14 1.417(4) 2_666 ?
C1 C15 1.433(5) . ?
C2 C3 1.400(5) . ?
C2 C14 1.450(4) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(5) . ?
C4 C12 1.451(5) . ?
C5 C6' 1.358(5) . ?
C5 C6 1.358(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.442(5) . ?
C6 S7 1.744(4) . ?
S7 C8 1.755(7) . ?
C8 F1 1.337(7) . ?
C8 C9 1.346(18) . ?
C9 C10 1.430(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.362(5) . ?
C6' C7' 1.438(15) . ?
C6' C10' 1.442(5) . ?
C7' C8' 1.328(19) . ?
C7' H7' 0.9500 . ?
F1' C8' 1.359(10) . ?
C8' S9' 1.756(11) . ?
S9' C10' 1.708(5) . ?
C10' C11 1.362(5) . ?
C11 C12 1.419(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(5) . ?
C13 C14 1.402(5) . ?
C13 H13 0.9500 . ?
C15 C16 1.202(5) . ?
C17 C21 1.532(13) . ?
C17 C18 1.543(12) . ?
C17 H17 1.0000 . ?
C18 C19 1.526(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.543(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17' C21' 1.539(19) . ?
C17' C18' 1.55(2) . ?
C17' H17' 1.0000 . ?
C18' C19' 1.495(17) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' C20' 1.508(19) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22 C26 1.515(7) . ?
C22 C23 1.528(7) . ?
C22 H22 1.0000 . ?
C23 C24 1.471(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.483(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.512(11) . ?
C27 C31 1.619(15) . ?
C27 H27 1.0000 . ?
C28 C29 1.544(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.537(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C27' C28' 1.524(15) . ?
C27' C31' 1.616(18) . ?
C27' H27' 1.0000 . ?
C28' C29' 1.560(15) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' C30' 1.515(18) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 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
C16 Si1 C17 106.6(8) . . ?
C16 Si1 C27 107.3(3) . . ?
C17 Si1 C27 118.0(6) . . ?
C16 Si1 C22 107.48(18) . . ?
C17 Si1 C22 109.8(5) . . ?
C27 Si1 C22 107.2(3) . . ?
C16 Si1 C27' 104.2(5) . . ?
C22 Si1 C27' 122.0(5) . . ?
C16 Si1 C17' 111(2) . . ?
C22 Si1 C17' 110.8(12) . . ?
C27' Si1 C17' 101.1(13) . . ?
C2 C1 C14 121.2(3) . 2_666 ?
C2 C1 C15 119.5(3) . . ?
C14 C1 C15 119.3(3) 2_666 . ?
C3 C2 C1 122.2(3) . . ?
C3 C2 C14 118.5(3) . . ?
C1 C2 C14 119.4(3) . . ?
C4 C3 C2 122.7(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 122.1(3) . . ?
C3 C4 C12 118.8(3) . . ?
C5 C4 C12 119.1(3) . . ?
C6' C5 C4 120.2(3) . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C10 121.0(3) . . ?
C5 C6 S7 128.7(3) . . ?
C10 C6 S7 110.3(3) . . ?
C6 S7 C8 90.1(3) . . ?
F1 C8 C9 128.2(9) . . ?
F1 C8 S7 116.2(5) . . ?
C9 C8 S7 115.6(8) . . ?
C8 C9 C10 110.7(14) . . ?
C8 C9 H9 124.6 . . ?
C10 C9 H9 124.6 . . ?
C11 C10 C9 126.4(8) . . ?
C11 C10 C6 120.4(3) . . ?
C9 C10 C6 113.2(8) . . ?
C5 C6' C7' 125.4(9) . . ?
C5 C6' C10' 121.0(3) . . ?
C7' C6' C10' 113.5(8) . . ?
C8' C7' C6' 109.5(14) . . ?
C8' C7' H7' 125.2 . . ?
C6' C7' H7' 125.2 . . ?
C7' C8' F1' 128.9(10) . . ?
C7' C8' S9' 115.9(9) . . ?
F1' C8' S9' 115.0(7) . . ?
C10' S9' C8' 90.6(4) . . ?
C11 C10' C6' 120.4(3) . . ?
C11 C10' S9' 129.4(4) . . ?
C6' C10' S9' 110.2(3) . . ?
C10' C11 C12 120.2(3) . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 C4 118.8(3) . . ?
C11 C12 C4 119.1(3) . . ?
C12 C13 C14 122.5(3) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C1 121.9(3) . 2_666 ?
C13 C14 C2 118.7(3) . . ?
C1 C14 C2 119.4(3) 2_666 . ?
C16 C15 C1 179.2(4) . . ?
C15 C16 Si1 177.6(3) . . ?
C21 C17 C18 113.7(8) . . ?
C21 C17 Si1 115.7(13) . . ?
C18 C17 Si1 108.5(17) . . ?
C21 C17 H17 106.1 . . ?
C18 C17 H17 106.1 . . ?
Si1 C17 H17 106.1 . . ?
C19 C18 C17 115.1(14) . . ?
C19 C18 H18A 108.5 . . ?
C17 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 C20 111.0(8) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21' C17' C18' 108(2) . . ?
C21' C17' Si1 107(5) . . ?
C18' C17' Si1 119(5) . . ?
C21' C17' H17' 107.2 . . ?
C18' C17' H17' 107.2 . . ?
Si1 C17' H17' 107.2 . . ?
C19' C18' C17' 112(3) . . ?
C19' C18' H18C 109.3 . . ?
C17' C18' H18C 109.3 . . ?
C19' C18' H18D 109.3 . . ?
C17' C18' H18D 109.3 . . ?
H18C C18' H18D 108.0 . . ?
C18' C19' C20' 125(2) . . ?
C18' C19' H19C 106.0 . . ?
C20' C19' H19C 106.0 . . ?
C18' C19' H19D 106.0 . . ?
C20' C19' H19D 106.0 . . ?
H19C C19' H19D 106.3 . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C17' C21' H21D 109.5 . . ?
C17' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C17' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C26 C22 C23 112.2(4) . . ?
C26 C22 Si1 113.0(3) . . ?
C23 C22 Si1 112.3(3) . . ?
C26 C22 H22 106.2 . . ?
C23 C22 H22 106.2 . . ?
Si1 C22 H22 106.2 . . ?
C24 C23 C22 117.2(5) . . ?
C24 C23 H23A 108.0 . . ?
C22 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
C22 C23 H23B 108.0 . . ?
H23A C23 H23B 107.2 . . ?
C23 C24 C25 109.8(6) . . ?
C23 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C31 100.0(12) . . ?
C28 C27 Si1 112.3(7) . . ?
C31 C27 Si1 112.0(14) . . ?
C28 C27 H27 110.7 . . ?
C31 C27 H27 110.7 . . ?
Si1 C27 H27 110.7 . . ?
C27 C28 C29 116.4(9) . . ?
C27 C28 H28A 108.2 . . ?
C29 C28 H28A 108.2 . . ?
C27 C28 H28B 108.2 . . ?
C29 C28 H28B 108.2 . . ?
H28A C28 H28B 107.3 . . ?
C30 C29 C28 109.5(10) . . ?
C30 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
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 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28' C27' C31' 99.9(17) . . ?
C28' C27' Si1 111.0(11) . . ?
C31' C27' Si1 106(2) . . ?
C28' C27' H27' 113.0 . . ?
C31' C27' H27' 113.0 . . ?
Si1 C27' H27' 113.0 . . ?
C27' C28' C29' 111.9(12) . . ?
C27' C28' H28C 109.2 . . ?
C29' C28' H28C 109.2 . . ?
C27' C28' H28D 109.2 . . ?
C29' C28' H28D 109.2 . . ?
H28C C28' H28D 107.9 . . ?
C30' C29' C28' 112.8(16) . . ?
C30' C29' H29C 109.0 . . ?
C28' C29' H29C 109.0 . . ?
C30' C29' H29D 109.0 . . ?
C28' C29' H29D 109.0 . . ?
H29C C29' H29D 107.8 . . ?
C29' C30' H30D 109.5 . . ?
C29' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C29' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C27' C31' H31D 109.5 . . ?
C27' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C27' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 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
C14 C1 C2 C3 -178.8(3) 2_666 . . . ?
C15 C1 C2 C3 1.0(5) . . . . ?
C14 C1 C2 C14 0.4(5) 2_666 . . . ?
C15 C1 C2 C14 -179.7(3) . . . . ?
C1 C2 C3 C4 179.5(3) . . . . ?
C14 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 -179.3(3) . . . . ?
C2 C3 C4 C12 0.7(5) . . . . ?
C3 C4 C5 C6' -179.9(3) . . . . ?
C12 C4 C5 C6' 0.1(5) . . . . ?
C3 C4 C5 C6 -179.9(3) . . . . ?
C12 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C10 0.1(5) . . . . ?
C4 C5 C6 S7 178.0(3) . . . . ?
C5 C6 S7 C8 180.0(4) . . . . ?
C10 C6 S7 C8 -1.9(4) . . . . ?
C6 S7 C8 F1 -178.1(6) . . . . ?
C6 S7 C8 C9 0.4(13) . . . . ?
F1 C8 C9 C10 179.5(10) . . . . ?
S7 C8 C9 C10 1(2) . . . . ?
C8 C9 C10 C11 178.8(9) . . . . ?
C8 C9 C10 C6 -3(2) . . . . ?
C5 C6 C10 C11 -0.2(5) . . . . ?
S7 C6 C10 C11 -178.4(3) . . . . ?
C5 C6 C10 C9 -178.7(12) . . . . ?
S7 C6 C10 C9 3.0(12) . . . . ?
C4 C5 C6' C7' -175.9(11) . . . . ?
C4 C5 C6' C10' 0.1(5) . . . . ?
C5 C6' C7' C8' -177.7(10) . . . . ?
C10' C6' C7' C8' 6.1(18) . . . . ?
C6' C7' C8' F1' -179.8(13) . . . . ?
C6' C7' C8' S9' -5(2) . . . . ?
C7' C8' S9' C10' 2.5(15) . . . . ?
F1' C8' S9' C10' 177.8(10) . . . . ?
C5 C6' C10' C11 -0.2(5) . . . . ?
C7' C6' C10' C11 176.2(10) . . . . ?
C5 C6' C10' S9' 179.2(4) . . . . ?
C7' C6' C10' S9' -4.4(11) . . . . ?
C8' S9' C10' C11 -179.5(6) . . . . ?
C8' S9' C10' C6' 1.2(7) . . . . ?
C6' C10' C11 C12 0.1(5) . . . . ?
S9' C10' C11 C12 -179.2(5) . . . . ?
C9 C10 C11 C12 178.5(13) . . . . ?
C6 C10 C11 C12 0.1(5) . . . . ?
C10' C11 C12 C13 -179.3(3) . . . . ?
C10 C11 C12 C13 -179.3(3) . . . . ?
C10' C11 C12 C4 0.1(5) . . . . ?
C10 C11 C12 C4 0.1(5) . . . . ?
C3 C4 C12 C13 -0.8(4) . . . . ?
C5 C4 C12 C13 179.2(3) . . . . ?
C3 C4 C12 C11 179.8(3) . . . . ?
C5 C4 C12 C11 -0.2(4) . . . . ?
C11 C12 C13 C14 179.4(3) . . . . ?
C4 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C1 -179.0(3) . . . 2_666 ?
C12 C13 C14 C2 0.7(5) . . . . ?
C3 C2 C14 C13 -0.9(4) . . . . ?
C1 C2 C14 C13 179.8(3) . . . . ?
C3 C2 C14 C1 178.9(3) . . . 2_666 ?
C1 C2 C14 C1 -0.4(5) . . . 2_666 ?
C16 Si1 C17 C21 73.8(15) . . . . ?
C27 Si1 C17 C21 -46.9(18) . . . . ?
C22 Si1 C17 C21 -170.0(12) . . . . ?
C16 Si1 C17 C18 -55.3(11) . . . . ?
C27 Si1 C17 C18 -176.0(8) . . . . ?
C22 Si1 C17 C18 60.9(13) . . . . ?
C21 C17 C18 C19 58(2) . . . . ?
Si1 C17 C18 C19 -171.7(9) . . . . ?
C17 C18 C19 C20 179.6(11) . . . . ?
C21' C17' C18' C19' -45(7) . . . . ?
Si1 C17' C18' C19' 78(3) . . . . ?
C17' C18' C19' C20' 145(4) . . . . ?
C16 Si1 C22 C26 -56.5(4) . . . . ?
C17 Si1 C22 C26 -172.1(8) . . . . ?
C27 Si1 C22 C26 58.6(5) . . . . ?
C27' Si1 C22 C26 63.5(7) . . . . ?
C17' Si1 C22 C26 -178(2) . . . . ?
C16 Si1 C22 C23 175.3(4) . . . . ?
C17 Si1 C22 C23 59.7(9) . . . . ?
C27 Si1 C22 C23 -69.6(5) . . . . ?
C27' Si1 C22 C23 -64.7(7) . . . . ?
C17' Si1 C22 C23 54(2) . . . . ?
C26 C22 C23 C24 59.1(8) . . . . ?
Si1 C22 C23 C24 -172.3(5) . . . . ?
C22 C23 C24 C25 70.9(8) . . . . ?
C16 Si1 C27 C28 -41.2(8) . . . . ?
C17 Si1 C27 C28 79.1(11) . . . . ?
C22 Si1 C27 C28 -156.4(6) . . . . ?
C16 Si1 C27 C31 -152.8(11) . . . . ?
C17 Si1 C27 C31 -32.4(14) . . . . ?
C22 Si1 C27 C31 92.0(11) . . . . ?
C31 C27 C28 C29 -71.0(15) . . . . ?
Si1 C27 C28 C29 170.1(8) . . . . ?
C27 C28 C29 C30 -53.2(14) . . . . ?
C31' C27' C28' C29' 96(3) . . . . ?
Si1 C27' C28' C29' -152.2(13) . . . . ?
C27' C28' C29' C30' -165.0(17) . . . . ?

_refine_diff_density_max         0.619
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_m19012
_database_code_depnum_ccdc_archive 'CCDC 2000561'
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: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2020-05-02 deposited with the CCDC.	2020-06-22 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         'C66 H94 S2 Si4'
_chemical_formula_sum            'C66 H94 S2 Si4'
_chemical_formula_weight         1063.89

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   44.360(2)
_cell_length_b                   8.4599(5)
_cell_length_c                   17.8448(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.6843(17)
_cell_angle_gamma                90
_cell_volume                     6533.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    4040
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      24.51

_exptl_crystal_description       flake
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             2312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.191
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  0.958
_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 5.6
_diffrn_reflns_number            78828
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.662
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998

_reflns_number_total             7482
_reflns_number_gt                4336
_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)+(0.0617P)²+1.0693P] 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         7482
_refine_ls_number_parameters     389
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1346
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_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 0.67852(2) 0.24197(9) 0.31635(4) 0.0373(2) Uani 1 1 d D . . . .
Si2 Si 0.55481(2) 1.26967(10) 0.61094(4) 0.0432(2) Uani 1 1 d . . . . .
C1 C 0.73240(5) 0.6269(3) 0.45712(12) 0.0281(5) Uani 1 1 d . . . . .
C2 C 0.71740(4) 0.7428(3) 0.49279(12) 0.0270(5) Uani 1 1 d . . . . .
C3 C 0.68511(5) 0.7392(3) 0.48695(12) 0.0297(5) Uani 1 1 d . . . . .
H3 H 0.673394 0.655648 0.459167 0.036 Uiso 1 1 calc R U . . .
C4 C 0.67004(5) 0.8533(3) 0.52036(12) 0.0292(5) Uani 1 1 d . . . . .
C5 C 0.63739(5) 0.8471(3) 0.51511(13) 0.0350(6) Uani 1 1 d . . . . .
H5 H 0.625463 0.762496 0.488944 0.042 Uiso 1 1 calc R U . A 1
C6 C 0.62342(5) 0.9660(3) 0.54862(13) 0.0350(5) Uani 0.763(2) 1 d D U P B 1
S7 S 0.58357(2) 0.97549(12) 0.54528(6) 0.0359(3) Uani 0.763(2) 1 d D U P B 1
C8 C 0.58937(8) 1.1554(11) 0.5976(8) 0.0338(7) Uani 0.763(2) 1 d D U P B 1
C9 C 0.61886(11) 1.1945(6) 0.6123(3) 0.0416(10) Uani 0.763(2) 1 d D U P B 1
H9 H 0.625517 1.289611 0.639164 0.050 Uiso 0.763(2) 1 calc R U P B 1
C10 C 0.64100(5) 1.0938(3) 0.58790(13) 0.0354(5) Uani 0.763(2) 1 d D U P B 1
C6' C 0.62342(5) 0.9660(3) 0.54862(13) 0.0350(5) Uani 0.237(2) 1 d D U P B 2
C7' C 0.59280(15) 1.0100(12) 0.5581(8) 0.0355(14) Uani 0.237(2) 1 d D U P B 2
H7' H 0.575957 0.941412 0.538447 0.043 Uiso 0.237(2) 1 calc R U P B 2
C8' C 0.5874(2) 1.141(3) 0.593(3) 0.0362(14) Uani 0.237(2) 1 d D U P B 2
S9' S 0.62254(8) 1.2444(5) 0.6304(3) 0.0389(9) Uani 0.237(2) 1 d D U P B 2
C10' C 0.64100(5) 1.0938(3) 0.58790(13) 0.0354(5) Uani 0.237(2) 1 d D U P B 2
C11 C 0.67210(5) 1.1025(3) 0.59379(13) 0.0333(6) Uani 1 1 d . . . . .
H11 H 0.683438 1.189291 0.619592 0.040 Uiso 1 1 calc R U . B 1
C12 C 0.68764(5) 0.9823(3) 0.56152(12) 0.0296(5) Uani 1 1 d . . . . .
C13 C 0.71960(5) 0.9856(3) 0.56817(12) 0.0284(5) Uani 1 1 d . . . . .
H13 H 0.731204 1.069822 0.595650 0.034 Uiso 1 1 calc R U . . .
C14 C 0.73513(5) 0.8687(3) 0.53567(12) 0.0282(5) Uani 1 1 d . . . . .
C15 C 0.71467(5) 0.5038(3) 0.41355(13) 0.0313(6) Uani 1 1 d . . . . .
C16 C 0.69951(5) 0.4004(3) 0.37612(14) 0.0351(6) Uani 1 1 d . . . . .
C17 C 0.68009(6) 0.2885(3) 0.21430(14) 0.0423(7) Uani 1 1 d D . . . .
H17 H 0.671432 0.195685 0.181914 0.051 Uiso 1 1 calc R U . . .
C18 C 0.71302(6) 0.3145(4) 0.20469(14) 0.0530(8) Uani 1 1 d . . . . .
H18A H 0.712732 0.337095 0.150673 0.079 Uiso 1 1 calc R U . . .
H18B H 0.725290 0.219122 0.220671 0.079 Uiso 1 1 calc R U . . .
H18C H 0.722205 0.403962 0.236528 0.079 Uiso 1 1 calc R U . . .
C19 C 0.66072(8) 0.4336(4) 0.18294(18) 0.0733(10) Uani 1 1 d . . . . .
H19A H 0.662700 0.454447 0.130207 0.110 Uiso 1 1 calc R U . . .
H19B H 0.668090 0.525542 0.215221 0.110 Uiso 1 1 calc R U . . .
H19C H 0.638995 0.413771 0.183340 0.110 Uiso 1 1 calc R U . . .
C20 C 0.70128(10) 0.0597(5) 0.3511(3) 0.0495(13) Uani 0.722(4) 1 d D . P C 1
H20 H 0.693587 0.021587 0.396544 0.059 Uiso 0.722(4) 1 calc R U P C 1
C21 C 0.73659(10) 0.0872(5) 0.3798(2) 0.0561(12) Uani 0.722(4) 1 d D . P C 1
H21A H 0.745292 0.125489 0.337230 0.084 Uiso 0.722(4) 1 calc R U P C 1
H21B H 0.746604 -0.012450 0.399233 0.084 Uiso 0.722(4) 1 calc R U P C 1
H21C H 0.740136 0.165912 0.421128 0.084 Uiso 0.722(4) 1 calc R U P C 1
C22 C 0.69632(14) -0.0778(5) 0.2929(2) 0.0718(15) Uani 0.722(4) 1 d D . P C 1
H22A H 0.674267 -0.103562 0.278327 0.108 Uiso 0.722(4) 1 calc R U P C 1
H22B H 0.707870 -0.170649 0.316405 0.108 Uiso 0.722(4) 1 calc R U P C 1
H22C H 0.703671 -0.046627 0.247166 0.108 Uiso 0.722(4) 1 calc R U P C 1
C20' C 0.6909(3) 0.0375(9) 0.3509(9) 0.0495(13) Uani 0.278(4) 1 d D . P C 2
H20' H 0.691391 0.030347 0.407137 0.059 Uiso 0.278(4) 1 calc R U P C 2
C21' C 0.7236(2) 0.0154(15) 0.3386(7) 0.0561(12) Uani 0.278(4) 1 d D . P C 2
H21D H 0.732561 -0.081425 0.364397 0.084 Uiso 0.278(4) 1 calc R U P C 2
H21E H 0.736372 0.106227 0.359931 0.084 Uiso 0.278(4) 1 calc R U P C 2
H21F H 0.722954 0.007276 0.283446 0.084 Uiso 0.278(4) 1 calc R U P C 2
C22' C 0.6697(3) -0.0941(14) 0.3084(6) 0.0718(15) Uani 0.278(4) 1 d D . P C 2
H22D H 0.665709 -0.075182 0.252879 0.108 Uiso 0.278(4) 1 calc R U P C 2
H22E H 0.650047 -0.093644 0.325097 0.108 Uiso 0.278(4) 1 calc R U P C 2
H22F H 0.679765 -0.196953 0.320116 0.108 Uiso 0.278(4) 1 calc R U P C 2
C23 C 0.63623(7) 0.2675(5) 0.3211(2) 0.0388(9) Uani 0.741(4) 1 d D . P C 1
H23 H 0.630173 0.377802 0.303992 0.047 Uiso 0.741(4) 1 calc R U P C 1
C24 C 0.61406(12) 0.1560(9) 0.2680(3) 0.101(3) Uani 0.741(4) 1 d D . P C 1
H24A H 0.616143 0.171164 0.214916 0.152 Uiso 0.741(4) 1 calc R U P C 1
H24B H 0.592774 0.179305 0.271556 0.152 Uiso 0.741(4) 1 calc R U P C 1
H24C H 0.619059 0.046344 0.283522 0.152 Uiso 0.741(4) 1 calc R U P C 1
C25 C 0.63242(9) 0.2524(6) 0.4040(2) 0.0553(12) Uani 0.741(4) 1 d D . P C 1
H25A H 0.610769 0.270882 0.405653 0.083 Uiso 0.741(4) 1 calc R U P C 1
H25B H 0.645524 0.330721 0.436175 0.083 Uiso 0.741(4) 1 calc R U P C 1
H25C H 0.638526 0.145992 0.423144 0.083 Uiso 0.741(4) 1 calc R U P C 1
C23' C 0.64483(17) 0.1850(11) 0.3599(5) 0.0388(9) Uani 0.259(4) 1 d D . P C 2
H23' H 0.653353 0.134850 0.410912 0.047 Uiso 0.259(4) 1 calc R U P C 2
C24' C 0.6263(3) 0.3314(14) 0.3736(8) 0.0553(12) Uani 0.259(4) 1 d D . P C 2
H24D H 0.618103 0.384183 0.324470 0.083 Uiso 0.259(4) 1 calc R U P C 2
H24E H 0.639891 0.404338 0.408191 0.083 Uiso 0.259(4) 1 calc R U P C 2
H24F H 0.609232 0.299172 0.396799 0.083 Uiso 0.259(4) 1 calc R U P C 2
C25' C 0.6239(4) 0.065(2) 0.3103(9) 0.101(3) Uani 0.259(4) 1 d D . P C 2
H25D H 0.613326 0.115322 0.262212 0.152 Uiso 0.259(4) 1 calc R U P C 2
H25E H 0.608560 0.026187 0.337862 0.152 Uiso 0.259(4) 1 calc R U P C 2
H25F H 0.636350 -0.023757 0.298809 0.152 Uiso 0.259(4) 1 calc R U P C 2
C26 C 0.54403(6) 1.4068(4) 0.52502(17) 0.0543(8) Uani 1 1 d . . . . .
H26 H 0.526245 1.472690 0.532796 0.065 Uiso 1 1 calc R U . . .
C27 C 0.57053(7) 1.5211(4) 0.5196(2) 0.0649(9) Uani 1 1 d . . . . .
H27A H 0.589054 1.460209 0.516908 0.097 Uiso 1 1 calc R U . . .
H27B H 0.574934 1.589184 0.565159 0.097 Uiso 1 1 calc R U . . .
H27C H 0.564446 1.586402 0.473446 0.097 Uiso 1 1 calc R U . . .
C28 C 0.53315(7) 1.3159(4) 0.45017(17) 0.0663(10) Uani 1 1 d . . . . .
H28A H 0.527942 1.390590 0.407300 0.100 Uiso 1 1 calc R U . . .
H28B H 0.514843 1.253298 0.453037 0.100 Uiso 1 1 calc R U . . .
H28C H 0.549661 1.245321 0.442074 0.100 Uiso 1 1 calc R U . . .
C29 C 0.52262(5) 1.1244(4) 0.61093(16) 0.0505(8) Uani 1 1 d . . . . .
H29 H 0.520689 1.060654 0.562909 0.061 Uiso 1 1 calc R U . . .
C30 C 0.49084(6) 1.2031(4) 0.60555(19) 0.0704(10) Uani 1 1 d . . . . .
H30A H 0.486636 1.276143 0.561878 0.106 Uiso 1 1 calc R U . . .
H30B H 0.490931 1.261479 0.653024 0.106 Uiso 1 1 calc R U . . .
H30C H 0.474756 1.121573 0.598320 0.106 Uiso 1 1 calc R U . . .
C31 C 0.52957(6) 1.0041(4) 0.67809(18) 0.0616(9) Uani 1 1 d . . . . .
H31A H 0.513253 0.923885 0.670588 0.092 Uiso 1 1 calc R U . . .
H31B H 0.530345 1.059506 0.726719 0.092 Uiso 1 1 calc R U . . .
H31C H 0.549509 0.953053 0.679424 0.092 Uiso 1 1 calc R U . . .
C32 C 0.56775(6) 1.3948(4) 0.70007(16) 0.0518(8) Uani 1 1 d . . . . .
H32 H 0.585518 1.459012 0.690886 0.062 Uiso 1 1 calc R U . . .
C33 C 0.54340(8) 1.5146(4) 0.7128(2) 0.0788(11) Uani 1 1 d . . . . .
H33A H 0.537686 1.583269 0.667686 0.118 Uiso 1 1 calc R U . . .
H33B H 0.551912 1.578938 0.758204 0.118 Uiso 1 1 calc R U . . .
H33C H 0.525051 1.458197 0.720687 0.118 Uiso 1 1 calc R U . . .
C34 C 0.58029(8) 1.3015(4) 0.77403(18) 0.0728(10) Uani 1 1 d . . . . .
H34A H 0.595669 1.224847 0.765020 0.109 Uiso 1 1 calc R U . . .
H34B H 0.563263 1.245581 0.789398 0.109 Uiso 1 1 calc R U . . .
H34C H 0.589937 1.374538 0.814931 0.109 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 C16 1.834(3) . ?
Si1 C20 1.872(4) . ?
Si1 C20' 1.878(7) . ?
Si1 C17 1.879(3) . ?
Si1 C23' 1.893(6) . ?
Si1 C23 1.909(3) . ?
Si2 C8 1.871(3) . ?
Si2 C29 1.884(3) . ?
Si2 C32 1.892(3) . ?
Si2 C8' 1.892(8) . ?
Si2 C26 1.898(3) . ?
C1 C2 1.413(3) . ?
C1 C14 1.418(3) 7_666 ?
C1 C15 1.428(3) . ?
C2 C3 1.414(3) . ?
C2 C14 1.440(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.432(3) . ?
C4 C12 1.445(3) . ?
C5 C6' 1.384(3) . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.425(3) . ?
C6 S7 1.758(2) . ?
S7 C8 1.775(5) . ?
C8 C9 1.319(6) . ?
C9 C10 1.438(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.362(3) . ?
C6' C10' 1.425(3) . ?
C6' C7' 1.454(6) . ?
C7' C8' 1.321(7) . ?
C7' H7' 0.9500 . ?
C8' S9' 1.781(7) . ?
S9' C10' 1.772(4) . ?
C10' C11 1.362(3) . ?
C11 C12 1.419(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(3) . ?
C13 C14 1.401(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.211(3) . ?
C17 C18 1.523(3) . ?
C17 C19 1.533(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.542(6) . ?
C20 C21 1.555(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20' C21' 1.527(10) . ?
C20' C22' 1.546(9) . ?
C20' H20' 1.0000 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23 C25 1.531(5) . ?
C23 C24 1.531(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23' C25' 1.522(9) . ?
C23' C24' 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 C28 1.525(4) . ?
C26 C27 1.541(4) . ?
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 1.543(3) . ?
C29 C31 1.550(4) . ?
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 C34 1.533(4) . ?
C32 C33 1.535(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C16 Si1 C20 103.97(17) . . ?
C16 Si1 C20' 114.0(4) . . ?
C16 Si1 C17 106.77(12) . . ?
C20 Si1 C17 111.17(18) . . ?
C20' Si1 C17 116.2(5) . . ?
C16 Si1 C23' 107.0(3) . . ?
C20' Si1 C23' 80.3(5) . . ?
C17 Si1 C23' 130.7(3) . . ?
C16 Si1 C23 105.66(13) . . ?
C20 Si1 C23 122.83(19) . . ?
C17 Si1 C23 105.37(14) . . ?
C8 Si2 C29 107.8(3) . . ?
C8 Si2 C32 106.8(3) . . ?
C29 Si2 C32 117.08(13) . . ?
C29 Si2 C8' 103.5(7) . . ?
C32 Si2 C8' 111.2(8) . . ?
C8 Si2 C26 106.3(5) . . ?
C29 Si2 C26 110.01(13) . . ?
C32 Si2 C26 108.26(14) . . ?
C8' Si2 C26 106.2(16) . . ?
C2 C1 C14 120.7(2) . 7_666 ?
C2 C1 C15 119.60(19) . . ?
C14 C1 C15 119.7(2) 7_666 . ?
C1 C2 C3 121.4(2) . . ?
C1 C2 C14 119.77(18) . . ?
C3 C2 C14 118.8(2) . . ?
C4 C3 C2 122.1(2) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 121.6(2) . . ?
C3 C4 C12 119.25(19) . . ?
C5 C4 C12 119.1(2) . . ?
C6' C5 C4 119.2(2) . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C10 121.03(18) . . ?
C5 C6 S7 124.15(19) . . ?
C10 C6 S7 114.81(15) . . ?
C6 S7 C8 89.61(13) . . ?
C9 C8 S7 110.0(3) . . ?
C9 C8 Si2 130.6(4) . . ?
S7 C8 Si2 118.8(2) . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C6 120.9(2) . . ?
C11 C10 C9 133.8(3) . . ?
C6 C10 C9 105.2(2) . . ?
C5 C6' C10' 121.03(18) . . ?
C5 C6' C7' 139.0(4) . . ?
C10' C6' C7' 99.9(3) . . ?
C8' C7' C6' 122.7(6) . . ?
C8' C7' H7' 118.7 . . ?
C6' C7' H7' 118.7 . . ?
C7' C8' S9' 110.8(5) . . ?
C7' C8' Si2 141.8(8) . . ?
S9' C8' Si2 107.1(5) . . ?
C10' S9' C8' 86.3(2) . . ?
C11 C10' C6' 120.9(2) . . ?
C11 C10' S9' 118.9(2) . . ?
C6' C10' S9' 120.11(18) . . ?
C10' C11 C12 120.3(2) . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 121.7(2) . . ?
C13 C12 C4 118.9(2) . . ?
C11 C12 C4 119.42(19) . . ?
C12 C13 C14 122.2(2) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C1 121.7(2) . 7_666 ?
C13 C14 C2 118.75(19) . . ?
C1 C14 C2 119.5(2) 7_666 . ?
C16 C15 C1 179.4(3) . . ?
C15 C16 Si1 176.4(2) . . ?
C18 C17 C19 108.5(3) . . ?
C18 C17 Si1 112.32(16) . . ?
C19 C17 Si1 112.6(2) . . ?
C18 C17 H17 107.7 . . ?
C19 C17 H17 107.7 . . ?
Si1 C17 H17 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 108.6(4) . . ?
C22 C20 Si1 114.3(4) . . ?
C21 C20 Si1 114.6(3) . . ?
C22 C20 H20 106.2 . . ?
C21 C20 H20 106.2 . . ?
Si1 C20 H20 106.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21' C20' C22' 109.7(10) . . ?
C21' C20' Si1 106.5(8) . . ?
C22' C20' Si1 113.5(8) . . ?
C21' C20' H20' 109.0 . . ?
C22' C20' H20' 109.0 . . ?
Si1 C20' H20' 109.0 . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20' C22' H22D 109.5 . . ?
C20' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C20' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C25 C23 C24 110.8(3) . . ?
C25 C23 Si1 110.6(2) . . ?
C24 C23 Si1 114.0(3) . . ?
C25 C23 H23 107.0 . . ?
C24 C23 H23 107.0 . . ?
Si1 C23 H23 107.0 . . ?
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 . . ?
C25' C23' C24' 110.6(9) . . ?
C25' C23' Si1 111.5(8) . . ?
C24' C23' Si1 111.0(7) . . ?
C25' C23' H23' 107.9 . . ?
C24' C23' H23' 107.9 . . ?
Si1 C23' H23' 107.9 . . ?
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 . . ?
C28 C26 C27 111.2(3) . . ?
C28 C26 Si2 112.0(2) . . ?
C27 C26 Si2 111.92(19) . . ?
C28 C26 H26 107.2 . . ?
C27 C26 H26 107.2 . . ?
Si2 C26 H26 107.2 . . ?
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 110.8(2) . . ?
C30 C29 Si2 113.6(2) . . ?
C31 C29 Si2 113.95(18) . . ?
C30 C29 H29 105.9 . . ?
C31 C29 H29 105.9 . . ?
Si2 C29 H29 105.9 . . ?
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 . . ?
C34 C32 C33 110.3(3) . . ?
C34 C32 Si2 114.9(2) . . ?
C33 C32 Si2 113.6(2) . . ?
C34 C32 H32 105.7 . . ?
C33 C32 H32 105.7 . . ?
Si2 C32 H32 105.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C14 C1 C2 C3 -179.3(2) 7_666 . . . ?
C15 C1 C2 C3 0.6(3) . . . . ?
C14 C1 C2 C14 1.2(4) 7_666 . . . ?
C15 C1 C2 C14 -178.9(2) . . . . ?
C1 C2 C3 C4 -178.8(2) . . . . ?
C14 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 -179.0(2) . . . . ?
C2 C3 C4 C12 1.1(3) . . . . ?
C3 C4 C5 C6' -179.0(2) . . . . ?
C12 C4 C5 C6' 0.9(3) . . . . ?
C3 C4 C5 C6 -179.0(2) . . . . ?
C12 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 C10 0.1(4) . . . . ?
C4 C5 C6 S7 178.84(18) . . . . ?
C5 C6 S7 C8 -178.8(5) . . . . ?
C10 C6 S7 C8 0.0(5) . . . . ?
C6 S7 C8 C9 0.7(10) . . . . ?
C6 S7 C8 Si2 172.5(8) . . . . ?
C29 Si2 C8 C9 -161.0(13) . . . . ?
C32 Si2 C8 C9 -34.4(15) . . . . ?
C26 Si2 C8 C9 81.1(14) . . . . ?
C29 Si2 C8 S7 29.2(10) . . . . ?
C32 Si2 C8 S7 155.8(7) . . . . ?
C26 Si2 C8 S7 -88.7(8) . . . . ?
S7 C8 C9 C10 -1.3(14) . . . . ?
Si2 C8 C9 C10 -171.9(8) . . . . ?
C5 C6 C10 C11 -0.2(4) . . . . ?
S7 C6 C10 C11 -179.02(19) . . . . ?
C5 C6 C10 C9 178.2(3) . . . . ?
S7 C6 C10 C9 -0.6(3) . . . . ?
C8 C9 C10 C11 179.4(9) . . . . ?
C8 C9 C10 C6 1.3(10) . . . . ?
C4 C5 C6' C10' 0.1(4) . . . . ?
C4 C5 C6' C7' 179.8(9) . . . . ?
C5 C6' C7' C8' -177(3) . . . . ?
C10' C6' C7' C8' 2(3) . . . . ?
C6' C7' C8' S9' -4(5) . . . . ?
C6' C7' C8' Si2 169(4) . . . . ?
C29 Si2 C8' C7' 30(6) . . . . ?
C32 Si2 C8' C7' 157(5) . . . . ?
C26 Si2 C8' C7' -86(6) . . . . ?
C29 Si2 C8' S9' -156(2) . . . . ?
C32 Si2 C8' S9' -30(3) . . . . ?
C26 Si2 C8' S9' 88(2) . . . . ?
C7' C8' S9' C10' 3(3) . . . . ?
Si2 C8' S9' C10' -173(2) . . . . ?
C5 C6' C10' C11 -0.2(4) . . . . ?
C7' C6' C10' C11 -180.0(6) . . . . ?
C5 C6' C10' S9' -180.0(3) . . . . ?
C7' C6' C10' S9' 0.3(7) . . . . ?
C8' S9' C10' C11 178.4(17) . . . . ?
C8' S9' C10' C6' -1.8(18) . . . . ?
C6' C10' C11 C12 -0.8(4) . . . . ?
S9' C10' C11 C12 178.9(2) . . . . ?
C6 C10 C11 C12 -0.8(4) . . . . ?
C9 C10 C11 C12 -178.7(4) . . . . ?
C10' C11 C12 C13 -178.4(2) . . . . ?
C10 C11 C12 C13 -178.4(2) . . . . ?
C10' C11 C12 C4 1.9(3) . . . . ?
C10 C11 C12 C4 1.9(3) . . . . ?
C3 C4 C12 C13 -1.8(3) . . . . ?
C5 C4 C12 C13 178.4(2) . . . . ?
C3 C4 C12 C11 178.0(2) . . . . ?
C5 C4 C12 C11 -1.9(3) . . . . ?
C11 C12 C13 C14 -179.1(2) . . . . ?
C4 C12 C13 C14 0.6(3) . . . . ?
C12 C13 C14 C1 -179.9(2) . . . 7_666 ?
C12 C13 C14 C2 1.2(3) . . . . ?
C1 C2 C14 C13 177.7(2) . . . . ?
C3 C2 C14 C13 -1.8(3) . . . . ?
C1 C2 C14 C1 -1.2(4) . . . 7_666 ?
C3 C2 C14 C1 179.3(2) . . . 7_666 ?
C16 Si1 C17 C18 53.5(2) . . . . ?
C20 Si1 C17 C18 -59.2(3) . . . . ?
C20' Si1 C17 C18 -74.9(4) . . . . ?
C23' Si1 C17 C18 -175.0(4) . . . . ?
C23 Si1 C17 C18 165.6(2) . . . . ?
C16 Si1 C17 C19 -69.3(2) . . . . ?
C20 Si1 C17 C19 177.9(2) . . . . ?
C20' Si1 C17 C19 162.2(4) . . . . ?
C23' Si1 C17 C19 62.2(5) . . . . ?
C23 Si1 C17 C19 42.7(3) . . . . ?
C16 Si1 C20 C22 -158.4(3) . . . . ?
C17 Si1 C20 C22 -43.9(4) . . . . ?
C23 Si1 C20 C22 82.2(4) . . . . ?
C16 Si1 C20 C21 -32.1(4) . . . . ?
C17 Si1 C20 C21 82.5(4) . . . . ?
C23 Si1 C20 C21 -151.5(3) . . . . ?
C16 Si1 C20' C21' -68.6(9) . . . . ?
C17 Si1 C20' C21' 56.2(9) . . . . ?
C23' Si1 C20' C21' -173.0(9) . . . . ?
C16 Si1 C20' C22' 170.6(9) . . . . ?
C17 Si1 C20' C22' -64.6(11) . . . . ?
C23' Si1 C20' C22' 66.2(10) . . . . ?
C16 Si1 C23' C25' 174.4(9) . . . . ?
C20' Si1 C23' C25' -73.3(10) . . . . ?
C17 Si1 C23' C25' 43.(1) . . . . ?
C16 Si1 C23' C24' 50.6(8) . . . . ?
C20' Si1 C23' C24' 163.0(9) . . . . ?
C17 Si1 C23' C24' -80.8(8) . . . . ?
C8 Si2 C26 C28 65.7(2) . . . . ?
C29 Si2 C26 C28 -50.7(2) . . . . ?
C32 Si2 C26 C28 -179.82(18) . . . . ?
C8' Si2 C26 C28 60.7(3) . . . . ?
C8 Si2 C26 C27 -59.9(3) . . . . ?
C29 Si2 C26 C27 -176.3(2) . . . . ?
C32 Si2 C26 C27 54.6(2) . . . . ?
C8' Si2 C26 C27 -64.9(4) . . . . ?
C8 Si2 C29 C30 -168.7(5) . . . . ?
C32 Si2 C29 C30 70.9(2) . . . . ?
C8' Si2 C29 C30 -166.4(15) . . . . ?
C26 Si2 C29 C30 -53.2(2) . . . . ?
C8 Si2 C29 C31 63.1(5) . . . . ?
C32 Si2 C29 C31 -57.3(3) . . . . ?
C8' Si2 C29 C31 65.4(15) . . . . ?
C26 Si2 C29 C31 178.6(2) . . . . ?
C8 Si2 C32 C34 -60.2(5) . . . . ?
C29 Si2 C32 C34 60.6(2) . . . . ?
C8' Si2 C32 C34 -58.0(15) . . . . ?
C26 Si2 C32 C34 -174.4(2) . . . . ?
C8 Si2 C32 C33 171.5(5) . . . . ?
C29 Si2 C32 C33 -67.7(3) . . . . ?
C8' Si2 C32 C33 173.6(15) . . . . ?
C26 Si2 C32 C33 57.3(3) . . . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.049



