# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_c17044
_database_code_depnum_ccdc_archive 'CCDC 1833615'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2016). 
# CIFFIX: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2019-06-13 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_c17044              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.959 Why?  
RESPONSE: This is due to the nature of the crystals - measurable diffraction 
was very weak at high diffraction angles, presumably because of the extensive 
disorder.  The alert is of no practical significance.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6

_shelx_SHELXL_version_number     2016/6

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H74 S4 Si2'
_chemical_formula_sum            'C58 H74 S4 Si2'
_chemical_formula_weight         955.59

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'
S S 0.3331 0.5567 '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'

_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                   8.0853(8)
_cell_length_b                   11.1856(11)
_cell_length_c                   17.2322(18)
_cell_angle_alpha                72.301(4)
_cell_angle_beta                 84.951(5)
_cell_angle_gamma                71.569(4)
_cell_volume                     1408.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      74.66

_exptl_crystal_description       lath
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             514
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.207
_shelx_estimated_absorpt_T_min   0.577
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_T_max  0.754
_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                   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            19111
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.692
_diffrn_reflns_theta_max         74.653
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.959

_reflns_number_total             5477
_reflns_number_gt                4176
_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-2016/6 (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)+(0.0902P)²+0.7406P] 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         5477
_refine_ls_number_parameters     386
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1946
_refine_ls_wR_factor_gt          0.1701
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 0.47317(11) 0.70313(7) 0.77976(5) 0.0532(2) Uani 1 1 d . . . . .
C1 C 0.4770(3) 0.5516(2) 0.56817(15) 0.0432(5) Uani 1 1 d . . . . .
C2 C 0.633(2) 0.4874(13) 0.5507(12) 0.0333(17) Uani 0.570(3) 1 d D . P A 1
S3 S 0.81917(19) 0.43878(14) 0.60877(9) 0.0453(4) Uani 0.570(3) 1 d D . P A 1
C4 C 0.9505(13) 0.359(3) 0.5380(12) 0.039(2) Uani 0.570(3) 1 d D . P A 1
C5 C 0.8510(11) 0.3520(8) 0.4846(5) 0.0464(6) Uani 0.570(3) 1 d D . P A 1
H5 H 0.894896 0.304121 0.446286 0.056 Uiso 0.570(3) 1 calc R U P A 1
C6 C 0.671(2) 0.422(3) 0.4891(10) 0.0350(19) Uani 0.570(3) 1 d D . P A 1
C2' C 0.650(3) 0.460(2) 0.5474(17) 0.0333(17) Uani 0.430(3) 1 d D . P A 2
C3' C 0.8168(12) 0.4319(9) 0.5833(5) 0.0453(4) Uani 0.430(3) 1 d D . P A 2
H3' H 0.836471 0.469199 0.623077 0.054 Uiso 0.430(3) 1 calc R U P A 2
C4' C 0.9386(19) 0.348(4) 0.5538(17) 0.039(2) Uani 0.430(3) 1 d D . P A 2
S5' S 0.8685(3) 0.3384(2) 0.46028(13) 0.0464(6) Uani 0.430(3) 1 d D . P A 2
C6' C 0.655(3) 0.429(4) 0.4725(14) 0.0350(19) Uani 0.430(3) 1 d D . P A 2
C7 C 1.1308(10) 0.2984(18) 0.5587(7) 0.0453(19) Uani 0.637(4) 1 d D . P A 1
S8 S 1.25666(17) 0.20199(14) 0.49877(10) 0.0577(5) Uani 0.637(4) 1 d D . P A 1
C9 C 1.4389(12) 0.1631(10) 0.5547(7) 0.055(2) Uani 0.637(4) 1 d D . P A 1
C10 C 1.6073(17) 0.0889(14) 0.5405(11) 0.072(3) Uani 0.637(4) 1 d D . P A 1
H10 H 1.627916 0.048209 0.498127 0.087 Uiso 0.637(4) 1 calc R U P A 1
C11 C 1.744(2) 0.075(2) 0.5890(15) 0.085(4) Uani 0.637(4) 1 d D . P A 1
H11 H 1.860006 0.031090 0.577048 0.102 Uiso 0.637(4) 1 calc R U P A 1
C12 C 1.712(2) 0.126(3) 0.6548(15) 0.085(4) Uani 0.637(4) 1 d D . P A 1
H12 H 1.806569 0.110986 0.689379 0.102 Uiso 0.637(4) 1 calc R U P A 1
C13 C 1.5458(19) 0.198(2) 0.6713(10) 0.071(3) Uani 0.637(4) 1 d D . P A 1
H13 H 1.525743 0.233865 0.716101 0.085 Uiso 0.637(4) 1 calc R U P A 1
C14 C 1.4079(12) 0.2176(14) 0.6200(8) 0.056(2) Uani 0.637(4) 1 d D . P A 1
C15 C 1.2268(8) 0.2924(6) 0.6209(4) 0.0546(13) Uani 0.637(4) 1 d D . P A 1
H15 H 1.178783 0.334079 0.661808 0.066 Uiso 0.637(4) 1 calc R U P A 1
C7' C 1.1246(19) 0.285(4) 0.5748(14) 0.0453(19) Uani 0.363(4) 1 d D . P A 2
S8' S 1.1998(3) 0.3131(3) 0.6580(2) 0.0603(9) Uani 0.363(4) 1 d D . P A 2
C9' C 1.408(2) 0.233(3) 0.6411(15) 0.058(4) Uani 0.363(4) 1 d D . P A 2
C10' C 1.552(3) 0.203(4) 0.6918(19) 0.073(5) Uani 0.363(4) 1 d D . P A 2
H10' H 1.539096 0.233350 0.738342 0.088 Uiso 0.363(4) 1 calc R U P A 2
C11' C 1.711(4) 0.128(4) 0.672(2) 0.077(6) Uani 0.363(4) 1 d D . P A 2
H11' H 1.809768 0.106379 0.705694 0.093 Uiso 0.363(4) 1 calc R U P A 2
C12' C 1.731(4) 0.082(4) 0.604(2) 0.073(5) Uani 0.363(4) 1 d D . P A 2
H12' H 1.839699 0.023023 0.595290 0.087 Uiso 0.363(4) 1 calc R U P A 2
C13' C 1.593(3) 0.122(2) 0.5489(18) 0.063(4) Uani 0.363(4) 1 d D . P A 2
H13' H 1.610680 0.102048 0.498313 0.075 Uiso 0.363(4) 1 calc R U P A 2
C14' C 1.4289(18) 0.1913(16) 0.5714(13) 0.051(3) Uani 0.363(4) 1 d D . P A 2
C15' C 1.2596(12) 0.2305(11) 0.5329(7) 0.060(2) Uani 0.363(4) 1 d D . P A 2
H15' H 1.245675 0.218298 0.481899 0.072 Uiso 0.363(4) 1 calc R U P A 2
C16 C 0.4596(4) 0.6031(3) 0.63588(17) 0.0503(6) Uani 1 1 d . . . . .
C17 C 0.4582(4) 0.6453(3) 0.69235(18) 0.0542(6) Uani 1 1 d . . . . .
C18 C 0.3459(5) 0.6248(3) 0.8650(2) 0.0651(8) Uani 1 1 d . . . . .
H18A H 0.388983 0.624797 0.916997 0.078 Uiso 1 1 calc R U . . .
H18B H 0.222257 0.680034 0.858509 0.078 Uiso 1 1 calc R U . . .
C19 C 0.3541(6) 0.4841(4) 0.8710(3) 0.0856(12) Uani 1 1 d . . . . .
H19A H 0.307754 0.484401 0.819653 0.103 Uiso 1 1 calc R U . . .
H19B H 0.477871 0.429283 0.875996 0.103 Uiso 1 1 calc R U . . .
C20 C 0.2553(5) 0.4202(3) 0.9411(2) 0.0687(9) Uani 1 1 d . . . . .
H20A H 0.129758 0.470155 0.933680 0.082 Uiso 1 1 calc R U . . .
H20B H 0.294497 0.426211 0.992234 0.082 Uiso 1 1 calc R U . . .
C21 C 0.2784(6) 0.2767(4) 0.9496(3) 0.0852(11) Uani 1 1 d . . . . .
H21A H 0.245094 0.270779 0.897296 0.102 Uiso 1 1 calc R U . . .
H21B H 0.403524 0.226607 0.959351 0.102 Uiso 1 1 calc R U . . .
C22 C 0.1760(5) 0.2115(3) 1.0160(2) 0.0736(9) Uani 1 1 d . . . . .
H22A H 0.050613 0.251576 1.001592 0.088 Uiso 1 1 calc R U . . .
H22B H 0.193997 0.230005 1.066783 0.088 Uiso 1 1 calc R U . . .
C23 C 0.2226(5) 0.0634(3) 1.0326(2) 0.0757(10) Uani 1 1 d . . . . .
H23A H 0.198025 0.044708 0.982930 0.091 Uiso 1 1 calc R U . . .
H23B H 0.349145 0.023425 1.044252 0.091 Uiso 1 1 calc R U . . .
C24 C 0.1250(7) -0.0002(4) 1.1023(3) 0.0920(13) Uani 1 1 d . . . . .
H24A H -0.001458 0.038787 1.089981 0.110 Uiso 1 1 calc R U . . .
H24B H 0.147339 0.020631 1.151541 0.110 Uiso 1 1 calc R U . . .
C25 C 0.1727(8) -0.1494(4) 1.1212(3) 0.1084(16) Uani 1 1 d . . . . .
H25A H 0.152393 -0.171305 1.072640 0.163 Uiso 1 1 calc R U . . .
H25B H 0.100354 -0.183091 1.165837 0.163 Uiso 1 1 calc R U . . .
H25C H 0.295897 -0.189624 1.137122 0.163 Uiso 1 1 calc R U . . .
C26 C 0.3790(4) 0.8877(3) 0.7479(2) 0.0604(7) Uani 1 1 d . . . . .
H26 H 0.455928 0.923979 0.704728 0.073 Uiso 1 1 calc R U . . .
C27 C 0.1968(5) 0.9336(3) 0.7113(3) 0.0762(10) Uani 1 1 d . . . . .
H27A H 0.118909 0.897291 0.751757 0.114 Uiso 1 1 calc R U . . .
H27B H 0.201546 0.902914 0.663337 0.114 Uiso 1 1 calc R U . . .
H27C H 0.152860 1.030045 0.695192 0.114 Uiso 1 1 calc R U . . .
C28 C 0.3807(6) 0.9423(4) 0.8200(3) 0.0813(11) Uani 1 1 d . . . . .
H28A H 0.327339 1.038198 0.802782 0.122 Uiso 1 1 calc R U . . .
H28B H 0.501239 0.920955 0.837617 0.122 Uiso 1 1 calc R U . . .
H28C H 0.314462 0.902516 0.865311 0.122 Uiso 1 1 calc R U . . .
C29 C 0.7118(5) 0.6495(3) 0.8062(2) 0.0657(8) Uani 1 1 d . . . . .
H29 H 0.720929 0.676912 0.855368 0.079 Uiso 1 1 calc R U . . .
C30 C 0.8167(6) 0.7167(4) 0.7388(3) 0.0932(13) Uani 1 1 d . . . . .
H30A H 0.940383 0.682393 0.754251 0.140 Uiso 1 1 calc R U . . .
H30B H 0.775338 0.812011 0.730919 0.140 Uiso 1 1 calc R U . . .
H30C H 0.801627 0.698989 0.688007 0.140 Uiso 1 1 calc R U . . .
C31 C 0.7952(6) 0.5000(4) 0.8288(3) 0.0887(12) Uani 1 1 d . . . . .
H31A H 0.775774 0.467801 0.784526 0.133 Uiso 1 1 calc R U . . .
H31B H 0.742667 0.458059 0.878876 0.133 Uiso 1 1 calc R U . . .
H31C H 0.920789 0.478267 0.837477 0.133 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 C17 1.837(3) . ?
Si1 C18 1.872(3) . ?
Si1 C26 1.880(3) . ?
Si1 C29 1.883(4) . ?
C1 C2' 1.540(19) . ?
C1 C2 1.300(15) . ?
C1 C6 1.519(13) 2_666 ?
C1 C16 1.429(4) . ?
C2 C6 1.423(10) . ?
C2 S3 1.726(18) . ?
S3 C4 1.80(3) . ?
C4 C5 1.31(3) . ?
C4 C7 1.425(12) . ?
C5 C6 1.42(2) . ?
C5 H5 0.9500 . ?
C2' C6' 1.427(13) . ?
C2' C3' 1.43(3) . ?
C3' C4' 1.32(3) . ?
C3' H3' 0.9500 . ?
C4' C7' 1.47(2) . ?
C4' S5' 1.80(3) . ?
S5' C6' 1.73(3) . ?
C7 C15 1.350(14) . ?
C7 S8 1.751(16) . ?
S8 C9 1.697(10) . ?
C9 C10 1.397(12) . ?
C9 C14 1.404(9) . ?
C10 C11 1.386(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.441(11) . ?
C15 H15 0.9500 . ?
C7' C15' 1.34(2) . ?
C7' S8' 1.75(3) . ?
S8' C9' 1.688(16) . ?
C9' C14' 1.394(14) . ?
C9' C10' 1.405(17) . ?
C10' C11' 1.38(3) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.390(15) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.40(3) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.401(16) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.453(15) . ?
C15' H15' 0.9500 . ?
C16 C17 1.202(4) . ?
C18 C19 1.526(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.507(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.519(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.494(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.519(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.497(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.525(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.523(5) . ?
C26 C28 1.544(5) . ?
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 1.528(5) . ?
C29 C31 1.530(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 . ?

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
C17 Si1 C18 107.65(13) . . ?
C17 Si1 C26 108.06(14) . . ?
C18 Si1 C26 111.20(15) . . ?
C17 Si1 C29 106.45(15) . . ?
C18 Si1 C29 111.81(16) . . ?
C26 Si1 C29 111.41(14) . . ?
C2' C1 C6 113.1(16) . 2_666 ?
C2 C1 C6 118.0(4) . 2_666 ?
C2' C1 C16 122.5(10) . . ?
C2 C1 C16 117.4(8) . . ?
C6 C1 C16 124.4(7) 2_666 . ?
C1 C2 C6 124.4(18) . . ?
C1 C2 S3 126.4(11) . . ?
C6 C2 S3 108.0(13) . . ?
C2 S3 C4 92.2(7) . . ?
C5 C4 C7 133(2) . . ?
C5 C4 S3 110.3(7) . . ?
C7 C4 S3 115.6(17) . . ?
C4 C5 C6 114.1(12) . . ?
C4 C5 H5 122.9 . . ?
C6 C5 H5 122.9 . . ?
C1 C6 C2 116.8(18) 2_666 . ?
C1 C6 C5 128.7(12) 2_666 . ?
C2 C6 C5 114.0(14) . . ?
C1 C2' C6' 117(2) . . ?
C1 C2' C3' 125.6(15) . . ?
C6' C2' C3' 115(2) . . ?
C4' C3' C2' 110.8(15) . . ?
C4' C3' H3' 124.6 . . ?
C2' C3' H3' 124.6 . . ?
C3' C4' C7' 131(3) . . ?
C3' C4' S5' 111.3(10) . . ?
C7' C4' S5' 117(2) . . ?
C6' S5' C4' 92.5(9) . . ?
C1 C6' C2' 124(3) 2_666 . ?
C1 C6' S5' 127.9(17) 2_666 . ?
C2' C6' S5' 106.8(19) . . ?
C15 C7 C4 132.3(17) . . ?
C15 C7 S8 110.7(7) . . ?
C4 C7 S8 116.8(15) . . ?
C9 S8 C7 92.0(4) . . ?
C10 C9 C14 120.1(10) . . ?
C10 C9 S8 127.1(8) . . ?
C14 C9 S8 112.8(8) . . ?
C11 C10 C9 119.3(12) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 120.4(17) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 121.5(16) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 118.2(11) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C9 C14 C13 120.4(10) . . ?
C9 C14 C15 109.9(8) . . ?
C13 C14 C15 129.7(10) . . ?
C7 C15 C14 114.5(9) . . ?
C7 C15 H15 122.8 . . ?
C14 C15 H15 122.8 . . ?
C15' C7' C4' 131(2) . . ?
C15' C7' S8' 110.2(11) . . ?
C4' C7' S8' 117(2) . . ?
C9' S8' C7' 92.0(8) . . ?
C14' C9' C10' 120.6(16) . . ?
C14' C9' S8' 113.5(12) . . ?
C10' C9' S8' 125.8(14) . . ?
C11' C10' C9' 118.3(18) . . ?
C11' C10' H10' 120.9 . . ?
C9' C10' H10' 120.9 . . ?
C10' C11' C12' 121(3) . . ?
C10' C11' H11' 119.4 . . ?
C12' C11' H11' 119.4 . . ?
C11' C12' C13' 121(2) . . ?
C11' C12' H12' 119.5 . . ?
C13' C12' H12' 119.5 . . ?
C14' C13' C12' 117.1(17) . . ?
C14' C13' H13' 121.5 . . ?
C12' C13' H13' 121.5 . . ?
C9' C14' C13' 121.0(15) . . ?
C9' C14' C15' 109.0(13) . . ?
C13' C14' C15' 130.0(15) . . ?
C7' C15' C14' 114.8(13) . . ?
C7' C15' H15' 122.6 . . ?
C14' C15' H15' 122.6 . . ?
C17 C16 C1 175.1(3) . . ?
C16 C17 Si1 175.8(3) . . ?
C19 C18 Si1 115.4(2) . . ?
C19 C18 H18A 108.4 . . ?
Si1 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
Si1 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C20 C19 C18 115.2(3) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 113.9(3) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 115.5(3) . . ?
C22 C21 H21A 108.4 . . ?
C20 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 C23 114.7(3) . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C22 113.5(3) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 114.3(4) . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
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 . . ?
C27 C26 C28 111.4(3) . . ?
C27 C26 Si1 112.0(2) . . ?
C28 C26 Si1 110.7(2) . . ?
C27 C26 H26 107.5 . . ?
C28 C26 H26 107.5 . . ?
Si1 C26 H26 107.5 . . ?
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 109.6(4) . . ?
C30 C29 Si1 112.6(2) . . ?
C31 C29 Si1 113.0(2) . . ?
C30 C29 H29 107.1 . . ?
C31 C29 H29 107.1 . . ?
Si1 C29 H29 107.1 . . ?
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 . . ?

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
C6 C1 C2 C6 -10(3) 2_666 . . . ?
C16 C1 C2 C6 175.4(18) . . . . ?
C6 C1 C2 S3 -176.5(14) 2_666 . . . ?
C16 C1 C2 S3 9.2(18) . . . . ?
C1 C2 S3 C4 178.2(16) . . . . ?
C6 C2 S3 C4 10.2(19) . . . . ?
C2 S3 C4 C5 -10.6(16) . . . . ?
C2 S3 C4 C7 179.6(18) . . . . ?
C7 C4 C5 C6 175(2) . . . . ?
S3 C4 C5 C6 8(2) . . . . ?
C1 C2 C6 C1 10(3) . . . 2_666 ?
S3 C2 C6 C1 178.5(14) . . . 2_666 ?
C1 C2 C6 C5 -176.4(15) . . . . ?
S3 C2 C6 C5 -8(3) . . . . ?
C4 C5 C6 C1 173(2) . . . 2_666 ?
C4 C5 C6 C2 0(3) . . . . ?
C16 C1 C2' C6' -172(2) . . . . ?
C16 C1 C2' C3' -10(3) . . . . ?
C1 C2' C3' C4' 179(2) . . . . ?
C6' C2' C3' C4' -19(3) . . . . ?
C2' C3' C4' C7' -176(3) . . . . ?
C2' C3' C4' S5' 18(3) . . . . ?
C3' C4' S5' C6' -10(3) . . . . ?
C7' C4' S5' C6' -178(3) . . . . ?
C1 C2' C6' C1 -15(5) . . . 2_666 ?
C3' C2' C6' C1 -179(3) . . . 2_666 ?
C1 C2' C6' S5' 174.5(16) . . . . ?
C3' C2' C6' S5' 11(3) . . . . ?
C4' S5' C6' C1 -170(3) . . . 2_666 ?
C4' S5' C6' C2' -1(3) . . . . ?
C5 C4 C7 C15 -169.6(17) . . . . ?
S3 C4 C7 C15 -3(3) . . . . ?
C5 C4 C7 S8 5(3) . . . . ?
S3 C4 C7 S8 171.9(11) . . . . ?
C15 C7 S8 C9 -3.3(10) . . . . ?
C4 C7 S8 C9 -179.2(15) . . . . ?
C7 S8 C9 C10 -176.4(13) . . . . ?
C7 S8 C9 C14 1.8(10) . . . . ?
C14 C9 C10 C11 -3(2) . . . . ?
S8 C9 C10 C11 175.0(16) . . . . ?
C9 C10 C11 C12 5(3) . . . . ?
C10 C11 C12 C13 -4(4) . . . . ?
C11 C12 C13 C14 1(4) . . . . ?
C10 C9 C14 C13 0(2) . . . . ?
S8 C9 C14 C13 -178.1(13) . . . . ?
C10 C9 C14 C15 178.4(12) . . . . ?
S8 C9 C14 C15 0.0(13) . . . . ?
C12 C13 C14 C9 1(3) . . . . ?
C12 C13 C14 C15 -177(2) . . . . ?
C4 C7 C15 C14 178.9(19) . . . . ?
S8 C7 C15 C14 4.0(14) . . . . ?
C9 C14 C15 C7 -2.6(15) . . . . ?
C13 C14 C15 C7 175.3(17) . . . . ?
C3' C4' C7' C15' -159(3) . . . . ?
S5' C4' C7' C15' 7(5) . . . . ?
C3' C4' C7' S8' 6(5) . . . . ?
S5' C4' C7' S8' 171.5(18) . . . . ?
C15' C7' S8' C9' -7(2) . . . . ?
C4' C7' S8' C9' -175(3) . . . . ?
C7' S8' C9' C14' 4(2) . . . . ?
C7' S8' C9' C10' -173(3) . . . . ?
C14' C9' C10' C11' -2(5) . . . . ?
S8' C9' C10' C11' 175(3) . . . . ?
C9' C10' C11' C12' 0(7) . . . . ?
C10' C11' C12' C13' 6(7) . . . . ?
C11' C12' C13' C14' -10(6) . . . . ?
C10' C9' C14' C13' -2(4) . . . . ?
S8' C9' C14' C13' -179.1(19) . . . . ?
C10' C9' C14' C15' 177(3) . . . . ?
S8' C9' C14' C15' 0(3) . . . . ?
C12' C13' C14' C9' 8(4) . . . . ?
C12' C13' C14' C15' -171(3) . . . . ?
C4' C7' C15' C14' 174(3) . . . . ?
S8' C7' C15' C14' 8(3) . . . . ?
C9' C14' C15' C7' -6(3) . . . . ?
C13' C14' C15' C7' 174(3) . . . . ?
C17 Si1 C18 C19 35.9(3) . . . . ?
C26 Si1 C18 C19 154.1(3) . . . . ?
C29 Si1 C18 C19 -80.7(3) . . . . ?
Si1 C18 C19 C20 178.4(3) . . . . ?
C18 C19 C20 C21 -175.2(4) . . . . ?
C19 C20 C21 C22 -177.3(4) . . . . ?
C20 C21 C22 C23 -170.5(3) . . . . ?
C21 C22 C23 C24 176.9(4) . . . . ?
C22 C23 C24 C25 -178.7(4) . . . . ?
C17 Si1 C26 C27 52.7(3) . . . . ?
C18 Si1 C26 C27 -65.3(3) . . . . ?
C29 Si1 C26 C27 169.3(2) . . . . ?
C17 Si1 C26 C28 177.6(2) . . . . ?
C18 Si1 C26 C28 59.7(3) . . . . ?
C29 Si1 C26 C28 -65.8(3) . . . . ?
C17 Si1 C29 C30 65.1(3) . . . . ?
C18 Si1 C29 C30 -177.6(3) . . . . ?
C26 Si1 C29 C30 -52.5(3) . . . . ?
C17 Si1 C29 C31 -59.8(3) . . . . ?
C18 Si1 C29 C31 57.5(3) . . . . ?
C26 Si1 C29 C31 -177.4(3) . . . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_c17072
_database_code_depnum_ccdc_archive 'CCDC 1833619'
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             
;
2019-06-13 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT934_c17072              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          8 Check 
RESPONSE: There are a few spuriously large Fo^2 reflections at very 
high diffraction angles. No obvious reason for this could be seen in 
the individual data frames. These ill-fitting reflections have been
retained in the dataset, but they have very little influence on the 
overall refinement.  The alert is of no practical significance.
;
# end Validation Reply Form


_audit_creation_method           'SHELXL-2017 and CIFFIX/1'

_shelx_SHELXL_version_number     2017/1

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H78 S2 Si2'
_chemical_formula_sum            'C62 H78 S2 Si2'
_chemical_formula_weight         943.54

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'
S S 0.3331 0.5567 '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'

_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                   10.8629(8)
_cell_length_b                   16.5136(13)
_cell_length_c                   16.6836(12)
_cell_angle_alpha                95.590(4)
_cell_angle_beta                 108.781(3)
_cell_angle_gamma                91.268(4)
_cell_volume                     2815.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9383
_cell_measurement_theta_min      4.11
_cell_measurement_theta_max      74.47

_exptl_crystal_description       plate
_exptl_crystal_colour            'greenish orangey-brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.528
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  0.929
_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                   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            32668
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.815
_diffrn_reflns_theta_max         67.995
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974

_reflns_number_total             9981
_reflns_number_gt                8056
_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-2017/1 (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)+(0.0980P)²+5.5649P] 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         9981
_refine_ls_number_parameters     757
_refine_ls_number_restraints     740
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0809
_refine_ls_wR_factor_ref         0.2388
_refine_ls_wR_factor_gt          0.2279
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.034
_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
Si1A Si 0.21035(9) 0.79816(5) 0.44010(6) 0.0306(3) Uani 1 1 d . . . . .
C1A C 0.4240(3) 0.57023(18) 0.48432(18) 0.0218(6) Uani 1 1 d . . . . .
C2A C 0.4196(3) 0.52140(19) 0.54744(17) 0.0219(6) Uani 0.698(3) 1 d D . P A 1
S3A S 0.32471(11) 0.54250(7) 0.61132(7) 0.0205(3) Uani 0.698(3) 1 d D . P A 1
C4A C 0.379(5) 0.455(2) 0.663(3) 0.0207(13) Uani 0.698(3) 1 d D U P A 1
C5A C 0.4663(7) 0.4175(4) 0.6329(5) 0.0231(8) Uani 0.698(3) 1 d D . P A 1
H5A H 0.507247 0.370751 0.655776 0.028 Uiso 0.698(3) 1 calc R U P A 1
C6A C 0.4948(3) 0.45237(18) 0.56340(18) 0.0228(6) Uani 0.698(3) 1 d D . P A 1
C2C C 0.4196(3) 0.52140(19) 0.54744(17) 0.0219(6) Uani 0.302(3) 1 d D . P A 2
C3C C 0.3501(12) 0.5166(8) 0.6108(8) 0.0205(3) Uani 0.302(3) 1 d D . P A 2
H3C H 0.286194 0.554128 0.613763 0.025 Uiso 0.302(3) 1 calc R U P A 2
C4C C 0.379(12) 0.459(6) 0.664(7) 0.0207(13) Uani 0.302(3) 1 d D U P A 2
S5C S 0.4884(4) 0.3897(2) 0.6378(2) 0.0231(8) Uani 0.302(3) 1 d D . P A 2
C6C C 0.4948(3) 0.45237(18) 0.56340(18) 0.0228(6) Uani 0.302(3) 1 d D . P A 2
C7A C 0.3336(16) 0.433(1) 0.7313(10) 0.0199(13) Uani 0.600(16) 1 d D . P A 1
C8A C 0.3702(14) 0.3667(9) 0.7798(9) 0.0220(13) Uani 0.600(16) 1 d D . P A 1
H8A H 0.432732 0.329003 0.774687 0.026 Uiso 0.600(16) 1 calc R U P A 1
C9A C 0.3001(11) 0.3656(7) 0.8360(7) 0.0231(13) Uani 0.600(16) 1 d D U P A 1
C10A C 0.3104(14) 0.3101(9) 0.8957(9) 0.0310(15) Uani 0.600(16) 1 d D . P A 1
H10A H 0.373473 0.270689 0.898082 0.037 Uiso 0.600(16) 1 calc R U P A 1
C11A C 0.2410(13) 0.3050(8) 0.9519(8) 0.037(2) Uani 0.600(16) 1 d D . P A 1
H11A H 0.260729 0.261179 0.985979 0.044 Uiso 0.600(16) 1 calc R U P A 1
C12A C 0.1472(13) 0.3547(8) 0.9652(7) 0.039(2) Uani 0.600(16) 1 d D . P A 1
H12A H 0.112117 0.339701 1.007290 0.047 Uiso 0.600(16) 1 calc R U P A 1
C13A C 0.0958(13) 0.4233(8) 0.9270(8) 0.037(2) Uani 0.600(16) 1 d D . P A 1
H13A H 0.030545 0.448001 0.946093 0.044 Uiso 0.600(16) 1 calc R U P A 1
C14A C 0.1282(14) 0.4600(8) 0.8643(9) 0.0298(16) Uani 0.600(16) 1 d D . P A 1
H14A H 0.084459 0.507817 0.847547 0.036 Uiso 0.600(16) 1 calc R U P A 1
C15A C 0.2161(10) 0.4361(6) 0.8227(6) 0.0223(13) Uani 0.600(16) 1 d D U P A 1
C16A C 0.2412(13) 0.4757(8) 0.7583(8) 0.0215(13) Uani 0.600(16) 1 d D U P A 1
H16A H 0.202136 0.523449 0.736710 0.026 Uiso 0.600(16) 1 calc R U P A 1
C7C C 0.321(2) 0.4427(15) 0.7278(15) 0.0199(13) Uani 0.400(16) 1 d D . P A 2
C8C C 0.226(2) 0.4876(11) 0.7502(12) 0.0215(13) Uani 0.400(16) 1 d D U P A 2
H8C H 0.188410 0.534404 0.725415 0.026 Uiso 0.400(16) 1 calc R U P A 2
C9C C 0.1970(15) 0.4519(9) 0.8154(9) 0.0223(13) Uani 0.400(16) 1 d D U P A 2
C10C C 0.107(2) 0.4796(12) 0.8541(15) 0.0298(16) Uani 0.400(16) 1 d D . P A 2
H10C H 0.065264 0.527146 0.834599 0.036 Uiso 0.400(16) 1 calc R U P A 2
C11C C 0.072(2) 0.4467(12) 0.9176(13) 0.037(2) Uani 0.400(16) 1 d D . P A 2
H11C H 0.006783 0.473914 0.935013 0.044 Uiso 0.400(16) 1 calc R U P A 2
C12C C 0.1189(19) 0.3790(12) 0.9589(12) 0.039(2) Uani 0.400(16) 1 d D . P A 2
H12C H 0.080453 0.366565 1.000313 0.047 Uiso 0.400(16) 1 calc R U P A 2
C13C C 0.212(2) 0.3267(11) 0.9498(13) 0.037(2) Uani 0.400(16) 1 d D . P A 2
H13C H 0.229489 0.284545 0.986143 0.044 Uiso 0.400(16) 1 calc R U P A 2
C14C C 0.284(2) 0.3276(12) 0.8946(14) 0.0310(15) Uani 0.400(16) 1 d D . P A 2
H14C H 0.343994 0.285847 0.898047 0.037 Uiso 0.400(16) 1 calc R U P A 2
C15C C 0.2805(16) 0.3817(10) 0.8346(11) 0.0231(13) Uani 0.400(16) 1 d D U P A 2
C16C C 0.352(2) 0.3779(14) 0.7789(14) 0.0220(13) Uani 0.400(16) 1 d D . P A 2
H16C H 0.412704 0.338054 0.775759 0.026 Uiso 0.400(16) 1 calc R U P A 2
C17A C 0.3504(3) 0.6414(2) 0.4699(2) 0.0302(7) Uani 1 1 d . . . . .
C18A C 0.2934(3) 0.7026(2) 0.4588(2) 0.0329(8) Uani 1 1 d . . . . .
C19A C 0.0574(3) 0.7754(2) 0.3460(2) 0.0347(8) Uani 1 1 d . . . . .
H19A H 0.018345 0.828372 0.330965 0.042 Uiso 1 1 calc R U . . .
C20A C 0.0838(4) 0.7337(3) 0.2675(2) 0.0496(10) Uani 1 1 d . . . . .
H20A H 0.125114 0.682337 0.281156 0.074 Uiso 1 1 calc R U . . .
H20B H 0.141886 0.769532 0.250452 0.074 Uiso 1 1 calc R U . . .
H20C H 0.001458 0.722510 0.220611 0.074 Uiso 1 1 calc R U . . .
C21A C -0.0424(4) 0.7231(3) 0.3686(2) 0.0448(9) Uani 1 1 d . . . . .
H21A H -0.120586 0.711467 0.318553 0.067 Uiso 1 1 calc R U . . .
H21B H -0.065639 0.752639 0.415064 0.067 Uiso 1 1 calc R U . . .
H21C H -0.004793 0.671828 0.386594 0.067 Uiso 1 1 calc R U . . .
C22A C 0.1686(4) 0.8349(2) 0.5390(2) 0.0412(9) Uani 1 1 d . . . . .
H22A H 0.108264 0.792339 0.547370 0.049 Uiso 1 1 calc R U . . .
C23A C 0.0957(5) 0.9136(3) 0.5253(3) 0.0573(12) Uani 1 1 d . . . . .
H23A H 0.073336 0.931947 0.576326 0.086 Uiso 1 1 calc R U . . .
H23B H 0.015764 0.903244 0.476307 0.086 Uiso 1 1 calc R U . . .
H23C H 0.151303 0.955886 0.514580 0.086 Uiso 1 1 calc R U . . .
C24A C 0.2891(5) 0.8456(3) 0.6188(3) 0.0582(12) Uani 1 1 d . . . . .
H24A H 0.350913 0.886310 0.611916 0.087 Uiso 1 1 calc R U . . .
H24B H 0.330173 0.793506 0.627125 0.087 Uiso 1 1 calc R U . . .
H24C H 0.263296 0.863988 0.668437 0.087 Uiso 1 1 calc R U . . .
C25A C 0.3250(4) 0.8726(3) 0.4206(3) 0.0524(11) Uani 1 1 d . . . . .
H25A H 0.273436 0.915163 0.389470 0.063 Uiso 1 1 calc R U . . .
H25B H 0.381252 0.899386 0.476522 0.063 Uiso 1 1 calc R U . . .
C26A C 0.4108(5) 0.8408(3) 0.3724(4) 0.0703(14) Uani 1 1 d . . . . .
H26A H 0.354484 0.813904 0.316513 0.084 Uiso 1 1 calc R U . . .
H26B H 0.462317 0.798162 0.403563 0.084 Uiso 1 1 calc R U . . .
C27A C 0.5044(5) 0.9014(3) 0.3564(4) 0.0669(13) Uani 1 1 d . . . . .
H27A H 0.564317 0.926076 0.412190 0.080 Uiso 1 1 calc R U . . .
H27B H 0.453727 0.945650 0.327847 0.080 Uiso 1 1 calc R U . . .
C28A C 0.5859(6) 0.8681(3) 0.3030(4) 0.0761(15) Uani 1 1 d . . . . .
H28A H 0.635234 0.823138 0.330968 0.091 Uiso 1 1 calc R U . . .
H28B H 0.525986 0.844433 0.246814 0.091 Uiso 1 1 calc R U . . .
C29A C 0.6780(5) 0.9263(3) 0.2889(4) 0.0680(13) Uani 1 1 d . . . . .
H29A H 0.744910 0.944250 0.344587 0.082 Uiso 1 1 calc R U . . .
H29B H 0.630591 0.974819 0.268648 0.082 Uiso 1 1 calc R U . . .
C30A C 0.7460(5) 0.8980(4) 0.2281(4) 0.0754(16) Uani 1 1 d . . . . .
H30A H 0.680816 0.888230 0.170367 0.091 Uiso 1 1 calc R U . . .
H30B H 0.782969 0.845164 0.243197 0.091 Uiso 1 1 calc R U . . .
C31A C 0.8550(6) 0.9560(4) 0.2248(4) 0.0849(18) Uani 1 1 d . . . . .
H31A H 0.819007 1.009509 0.211317 0.102 Uiso 1 1 calc R U . . .
H31B H 0.922113 0.964342 0.281847 0.102 Uiso 1 1 calc R U . . .
C32A C 0.9169(7) 0.9274(5) 0.1622(4) 0.102(2) Uani 1 1 d . . . . .
H32A H 0.959021 0.876675 0.177567 0.153 Uiso 1 1 calc R U . . .
H32B H 0.982377 0.968839 0.161362 0.153 Uiso 1 1 calc R U . . .
H32C H 0.850859 0.917534 0.105628 0.153 Uiso 1 1 calc R U . . .
Si1B Si 0.22301(10) 0.80092(6) -0.06913(6) 0.0397(3) Uani 1 1 d D . . . .
C1B C 0.4257(3) 0.57027(18) -0.01830(18) 0.0233(6) Uani 1 1 d . . . . .
C2B C 0.4165(3) 0.52269(19) 0.04503(17) 0.0219(6) Uani 0.698(3) 1 d D . P A 1
S3B S 0.31705(11) 0.54723(7) 0.10453(7) 0.0212(3) Uani 0.698(3) 1 d D . P A 1
C4B C 0.368(4) 0.462(2) 0.160(3) 0.0217(13) Uani 0.698(3) 1 d D U P A 1
C5B C 0.4566(6) 0.4211(4) 0.1321(4) 0.0217(7) Uani 0.698(3) 1 d D . P A 1
H5B H 0.494117 0.373998 0.156203 0.026 Uiso 0.698(3) 1 calc R U P A 1
C6B C 0.4904(3) 0.45347(18) 0.06330(18) 0.0231(6) Uani 0.698(3) 1 d D . P A 1
C2D C 0.4165(3) 0.52269(19) 0.04503(17) 0.0219(6) Uani 0.302(3) 1 d D . P A 2
C3D C 0.3466(11) 0.5183(8) 0.1086(7) 0.0212(3) Uani 0.302(3) 1 d D . P A 2
H3D H 0.286734 0.557989 0.113599 0.025 Uiso 0.302(3) 1 calc R U P A 2
C4D C 0.37(1) 0.457(5) 0.159(6) 0.0217(13) Uani 0.302(3) 1 d D U P A 2
S5D S 0.4834(3) 0.39092(19) 0.13815(19) 0.0217(7) Uani 0.302(3) 1 d D . P A 2
C6D C 0.4904(3) 0.45347(18) 0.06330(18) 0.0231(6) Uani 0.302(3) 1 d D . P A 2
C7B C 0.3104(19) 0.4481(11) 0.2252(11) 0.0203(16) Uani 0.600(16) 1 d D . P A 1
C8B C 0.2121(17) 0.493(1) 0.2436(10) 0.0206(14) Uani 0.600(16) 1 d D . P A 1
H8B H 0.172746 0.537839 0.215595 0.025 Uiso 0.600(16) 1 calc R U P A 1
C9B C 0.1819(12) 0.4605(7) 0.3099(8) 0.0203(13) Uani 0.600(16) 1 d D U P A 1
C10B C 0.0878(16) 0.4887(10) 0.3444(10) 0.0245(14) Uani 0.600(16) 1 d D . P A 1
H10B H 0.043906 0.534596 0.321461 0.029 Uiso 0.600(16) 1 calc R U P A 1
C11B C 0.0502(13) 0.4579(9) 0.4083(8) 0.0255(17) Uani 0.600(16) 1 d D . P A 1
H11B H -0.019846 0.483544 0.420935 0.031 Uiso 0.600(16) 1 calc R U P A 1
C12B C 0.1014(13) 0.3946(9) 0.4561(8) 0.027(2) Uani 0.600(16) 1 d D . P A 1
H12B H 0.063088 0.384963 0.498341 0.032 Uiso 0.600(16) 1 calc R U P A 1
C13B C 0.1988(14) 0.3437(9) 0.4520(9) 0.0266(19) Uani 0.600(16) 1 d D . P A 1
H13B H 0.217727 0.304508 0.491744 0.032 Uiso 0.600(16) 1 calc R U P A 1
C14B C 0.2733(16) 0.3419(10) 0.3978(11) 0.0247(14) Uani 0.600(16) 1 d D . P A 1
H14B H 0.335928 0.301592 0.405366 0.030 Uiso 0.600(16) 1 calc R U P A 1
C15B C 0.2679(12) 0.3916(8) 0.3335(8) 0.0209(13) Uani 0.600(16) 1 d D . P A 1
C16B C 0.3429(16) 0.3861(10) 0.2798(10) 0.0213(14) Uani 0.600(16) 1 d D U P A 1
H16B H 0.405764 0.347033 0.279825 0.026 Uiso 0.600(16) 1 calc R U P A 1
C7D C 0.319(3) 0.4372(18) 0.2250(17) 0.0203(16) Uani 0.400(16) 1 d D . P A 2
C8D C 0.356(2) 0.3748(15) 0.2787(16) 0.0213(14) Uani 0.400(16) 1 d D U P A 2
H8D H 0.420199 0.336856 0.277097 0.026 Uiso 0.400(16) 1 calc R U P A 2
C9D C 0.2845(18) 0.3780(11) 0.3344(12) 0.0209(13) Uani 0.400(16) 1 d D . P A 2
C10D C 0.296(3) 0.3278(16) 0.3990(17) 0.0247(14) Uani 0.400(16) 1 d D . P A 2
H10D H 0.361026 0.289167 0.405658 0.030 Uiso 0.400(16) 1 calc R U P A 2
C11D C 0.224(2) 0.3269(14) 0.4548(14) 0.0266(19) Uani 0.400(16) 1 d D . P A 2
H11D H 0.245389 0.286595 0.493252 0.032 Uiso 0.400(16) 1 calc R U P A 2
C12D C 0.127(2) 0.3766(13) 0.4620(13) 0.027(2) Uani 0.400(16) 1 d D . P A 2
H12D H 0.088774 0.363797 0.503326 0.032 Uiso 0.400(16) 1 calc R U P A 2
C13D C 0.076(2) 0.4426(13) 0.4186(14) 0.0255(17) Uani 0.400(16) 1 d D . P A 2
H13D H 0.011367 0.469597 0.436265 0.031 Uiso 0.400(16) 1 calc R U P A 2
C14D C 0.107(2) 0.4743(14) 0.3528(16) 0.0245(14) Uani 0.400(16) 1 d D . P A 2
H14D H 0.060985 0.519751 0.331018 0.029 Uiso 0.400(16) 1 calc R U P A 2
C15D C 0.1985(19) 0.4475(11) 0.3149(12) 0.0203(13) Uani 0.400(16) 1 d D U P A 2
C16D C 0.225(3) 0.4824(16) 0.2487(16) 0.0206(14) Uani 0.400(16) 1 d D . P A 2
H16D H 0.186610 0.528937 0.223882 0.025 Uiso 0.400(16) 1 calc R U P A 2
C17B C 0.3534(3) 0.6418(2) -0.0360(2) 0.0358(8) Uani 1 1 d . . . . .
C18B C 0.2970(4) 0.7030(2) -0.0492(2) 0.0411(9) Uani 1 1 d . . . . .
C19B C 0.0689(4) 0.7814(3) -0.1628(3) 0.0531(11) Uani 1 1 d . . . . .
H19B H 0.033533 0.835275 -0.177935 0.064 Uiso 1 1 calc R U . . .
C20B C 0.0948(6) 0.7379(4) -0.2407(3) 0.0821(18) Uani 1 1 d . . . . .
H20D H 0.128995 0.684648 -0.227535 0.123 Uiso 1 1 calc R U . . .
H20E H 0.158562 0.770918 -0.255709 0.123 Uiso 1 1 calc R U . . .
H20F H 0.013331 0.730442 -0.288805 0.123 Uiso 1 1 calc R U . . .
C21B C -0.0348(5) 0.7316(3) -0.1408(4) 0.0698(14) Uani 1 1 d . . . . .
H21D H -0.112022 0.720093 -0.191546 0.105 Uiso 1 1 calc R U . . .
H21E H -0.058881 0.762814 -0.095582 0.105 Uiso 1 1 calc R U . . .
H21F H 0.000298 0.680202 -0.121311 0.105 Uiso 1 1 calc R U . . .
C22B C 0.1703(7) 0.8359(4) 0.0265(4) 0.0531(18) Uani 0.698(3) 1 d D . P A 1
H22B H 0.103207 0.794834 0.029361 0.064 Uiso 0.698(3) 1 calc R U P A 1
C23B C 0.107(2) 0.9179(12) 0.0134(16) 0.070(3) Uani 0.698(3) 1 d D U P A 1
H23D H 0.065598 0.931150 0.057045 0.106 Uiso 0.698(3) 1 calc R U P A 1
H23E H 0.040583 0.914107 -0.043175 0.106 Uiso 0.698(3) 1 calc R U P A 1
H23F H 0.173321 0.960658 0.017929 0.106 Uiso 0.698(3) 1 calc R U P A 1
C24B C 0.2814(8) 0.8440(5) 0.1119(4) 0.0675(18) Uani 0.698(3) 1 d D . P A 1
H24D H 0.347637 0.884881 0.111039 0.101 Uiso 0.698(3) 1 calc R U P A 1
H24E H 0.320562 0.791363 0.121047 0.101 Uiso 0.698(3) 1 calc R U P A 1
H24F H 0.246988 0.860949 0.158073 0.101 Uiso 0.698(3) 1 calc R U P A 1
C22D C 0.2189(19) 0.8615(8) 0.0315(8) 0.0531(18) Uani 0.302(3) 1 d D . P A 2
H22D H 0.306178 0.890310 0.060740 0.064 Uiso 0.302(3) 1 calc R U P A 2
C23D C 0.117(6) 0.925(3) 0.007(4) 0.070(3) Uani 0.302(3) 1 d D U P A 2
H23G H 0.033230 0.898315 -0.028411 0.106 Uiso 0.302(3) 1 calc R U P A 2
H23H H 0.145104 0.964927 -0.024092 0.106 Uiso 0.302(3) 1 calc R U P A 2
H23I H 0.106778 0.953463 0.059212 0.106 Uiso 0.302(3) 1 calc R U P A 2
C24D C 0.1923(19) 0.8044(10) 0.0894(10) 0.0675(18) Uani 0.302(3) 1 d D . P A 2
H24G H 0.187152 0.835758 0.141033 0.101 Uiso 0.302(3) 1 calc R U P A 2
H24H H 0.262765 0.766898 0.104769 0.101 Uiso 0.302(3) 1 calc R U P A 2
H24I H 0.109530 0.773151 0.060049 0.101 Uiso 0.302(3) 1 calc R U P A 2
C25B C 0.3416(7) 0.8652(5) -0.0999(5) 0.054(2) Uani 0.698(3) 1 d D . P A 1
H25C H 0.331550 0.848503 -0.160431 0.065 Uiso 0.698(3) 1 calc R U P A 1
H25D H 0.318050 0.922699 -0.095493 0.065 Uiso 0.698(3) 1 calc R U P A 1
C26B C 0.4874(6) 0.8609(5) -0.0461(5) 0.0667(19) Uani 0.698(3) 1 d D . P A 1
H26C H 0.498696 0.883718 0.013115 0.080 Uiso 0.698(3) 1 calc R U P A 1
H26D H 0.507323 0.802726 -0.044727 0.080 Uiso 0.698(3) 1 calc R U P A 1
C27B C 0.5881(9) 0.9044(8) -0.0752(6) 0.070(2) Uani 0.698(3) 1 d D . P A 1
H27C H 0.675440 0.900906 -0.032966 0.083 Uiso 0.698(3) 1 calc R U P A 1
H27D H 0.569469 0.962730 -0.076781 0.083 Uiso 0.698(3) 1 calc R U P A 1
C28B C 0.5901(8) 0.8682(4) -0.1649(5) 0.0631(17) Uani 0.698(3) 1 d D . P A 1
H28C H 0.609831 0.810019 -0.163500 0.076 Uiso 0.698(3) 1 calc R U P A 1
H28D H 0.502903 0.871456 -0.207418 0.076 Uiso 0.698(3) 1 calc R U P A 1
C29B C 0.6907(7) 0.9135(5) -0.1917(5) 0.063(2) Uani 0.698(3) 1 d D . P A 1
H29C H 0.777644 0.909878 -0.149108 0.076 Uiso 0.698(3) 1 calc R U P A 1
H29D H 0.671201 0.971743 -0.192212 0.076 Uiso 0.698(3) 1 calc R U P A 1
C30B C 0.6947(11) 0.8804(13) -0.2793(7) 0.074(3) Uani 0.698(3) 1 d D . P A 1
H30C H 0.714799 0.822224 -0.278984 0.089 Uiso 0.698(3) 1 calc R U P A 1
H30D H 0.607949 0.883965 -0.322150 0.089 Uiso 0.698(3) 1 calc R U P A 1
C31B C 0.7957(8) 0.9268(5) -0.3046(6) 0.085(2) Uani 0.698(3) 1 d D U P A 1
H31C H 0.884196 0.918003 -0.266520 0.102 Uiso 0.698(3) 1 calc R U P A 1
H31D H 0.781915 0.985932 -0.299779 0.102 Uiso 0.698(3) 1 calc R U P A 1
C32B C 0.7802(11) 0.8930(7) -0.4046(7) 0.092(3) Uani 0.698(3) 1 d D U P A 1
H32D H 0.798803 0.835151 -0.408015 0.138 Uiso 0.698(3) 1 calc R U P A 1
H32E H 0.841708 0.924113 -0.423376 0.138 Uiso 0.698(3) 1 calc R U P A 1
H32F H 0.691134 0.899608 -0.441267 0.138 Uiso 0.698(3) 1 calc R U P A 1
C25D C 0.3590(14) 0.8764(9) -0.0599(12) 0.050(4) Uani 0.302(3) 1 d D . P A 2
H25E H 0.321726 0.927983 -0.079269 0.060 Uiso 0.302(3) 1 calc R U P A 2
H25F H 0.412906 0.887792 0.000816 0.060 Uiso 0.302(3) 1 calc R U P A 2
C26D C 0.4481(15) 0.8470(9) -0.1127(10) 0.057(3) Uani 0.302(3) 1 d D . P A 2
H26E H 0.476277 0.791996 -0.098610 0.068 Uiso 0.302(3) 1 calc R U P A 2
H26F H 0.396780 0.842378 -0.174016 0.068 Uiso 0.302(3) 1 calc R U P A 2
C27D C 0.568(2) 0.9034(19) -0.0965(19) 0.070(2) Uani 0.302(3) 1 d D . P A 2
H27E H 0.608107 0.916589 -0.034132 0.083 Uiso 0.302(3) 1 calc R U P A 2
H27F H 0.538734 0.954879 -0.120416 0.083 Uiso 0.302(3) 1 calc R U P A 2
C28D C 0.6770(18) 0.8719(14) -0.1332(11) 0.084(5) Uani 0.302(3) 1 d D . P A 2
H28E H 0.762010 0.901246 -0.101938 0.101 Uiso 0.302(3) 1 calc R U P A 2
H28F H 0.686229 0.812723 -0.129676 0.101 Uiso 0.302(3) 1 calc R U P A 2
C29D C 0.629(2) 0.8902(14) -0.2252(12) 0.081(5) Uani 0.302(3) 1 d D . P A 2
H29E H 0.553308 0.852208 -0.257406 0.098 Uiso 0.302(3) 1 calc R U P A 2
H29F H 0.598264 0.946269 -0.227297 0.098 Uiso 0.302(3) 1 calc R U P A 2
C30D C 0.732(3) 0.882(3) -0.2673(18) 0.074(3) Uani 0.302(3) 1 d D . P A 2
H30E H 0.765096 0.827328 -0.261352 0.089 Uiso 0.302(3) 1 calc R U P A 2
H30F H 0.804789 0.922175 -0.235700 0.089 Uiso 0.302(3) 1 calc R U P A 2
C31D C 0.6912(19) 0.8955(13) -0.3606(13) 0.089(4) Uani 0.302(3) 1 d D U P A 2
H31E H 0.636357 0.942738 -0.373181 0.107 Uiso 0.302(3) 1 calc R U P A 2
H31F H 0.645379 0.846315 -0.397977 0.107 Uiso 0.302(3) 1 calc R U P A 2
C32D C 0.843(3) 0.914(2) -0.368(2) 0.115(7) Uani 0.302(3) 1 d D U P A 2
H32G H 0.894591 0.951403 -0.319018 0.173 Uiso 0.302(3) 1 calc R U P A 2
H32H H 0.834048 0.938552 -0.420707 0.173 Uiso 0.302(3) 1 calc R U P A 2
H32I H 0.885814 0.862600 -0.369079 0.173 Uiso 0.302(3) 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
Si1A C18A 1.838(3) . ?
Si1A C25A 1.854(4) . ?
Si1A C19A 1.882(3) . ?
Si1A C22A 1.897(4) . ?
C1A C2C 1.399(4) . ?
C1A C2A 1.399(4) . ?
C1A C6A 1.400(4) 2_666 ?
C1A C17A 1.433(4) . ?
C2A C6A 1.414(4) . ?
C2A S3A 1.723(3) . ?
S3A C4A 1.771(14) . ?
C4A C5A 1.342(15) . ?
C4A C7A 1.452(11) . ?
C5A C6A 1.458(8) . ?
C5A H5A 0.9500 . ?
C2C C6C 1.414(4) . ?
C2C C3C 1.491(11) . ?
C3C C4C 1.34(3) . ?
C3C H3C 0.9500 . ?
C4C C7C 1.45(2) . ?
C4C S5C 1.78(3) . ?
S5C C6C 1.708(4) . ?
C7A C16A 1.404(5) . ?
C7A C8A 1.413(5) . ?
C8A C9A 1.388(5) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.396(5) . ?
C9A C15A 1.484(6) . ?
C10A C11A 1.386(6) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.382(8) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.392(8) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.393(6) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.392(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.405(5) . ?
C16A H16A 0.9500 . ?
C7C C8C 1.403(5) . ?
C7C C16C 1.413(5) . ?
C8C C9C 1.404(5) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.393(6) . ?
C9C C15C 1.483(6) . ?
C10C C11C 1.392(7) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.391(8) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.382(8) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.388(7) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.397(6) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.389(5) . ?
C16C H16C 0.9500 . ?
C17A C18A 1.195(5) . ?
C19A C21A 1.531(5) . ?
C19A C20A 1.533(5) . ?
C19A H19A 1.0000 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C24A 1.529(5) . ?
C22A C23A 1.535(5) . ?
C22A H22A 1.0000 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.488(7) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.514(7) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.521(7) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C29A 1.461(7) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A C30A 1.483(7) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.525(8) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.462(8) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
Si1B C18B 1.834(4) . ?
Si1B C25D 1.869(9) . ?
Si1B C25B 1.877(6) . ?
Si1B C19B 1.882(4) . ?
Si1B C22D 1.882(9) . ?
Si1B C22B 1.905(6) . ?
C1B C6B 1.396(4) 2_665 ?
C1B C2B 1.403(4) . ?
C1B C2D 1.403(4) . ?
C1B C17B 1.435(5) . ?
C2B C6B 1.412(4) . ?
C2B S3B 1.718(3) . ?
S3B C4B 1.758(14) . ?
C4B C5B 1.358(14) . ?
C4B C7B 1.458(12) . ?
C5B C6B 1.456(6) . ?
C5B H5B 0.9500 . ?
C2D C6D 1.412(4) . ?
C2D C3D 1.497(10) . ?
C3D C4D 1.36(2) . ?
C3D H3D 0.9500 . ?
C4D C7D 1.44(2) . ?
C4D S5D 1.76(3) . ?
S5D C6D 1.715(4) . ?
C7B C8B 1.409(5) . ?
C7B C16B 1.412(5) . ?
C8B C9B 1.401(5) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.392(5) . ?
C9B C15B 1.491(5) . ?
C10B C11B 1.392(5) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.393(6) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.381(6) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.394(5) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.400(5) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.391(5) . ?
C16B H16B 0.9500 . ?
C7D C16D 1.409(5) . ?
C7D C8D 1.412(5) . ?
C8D C9D 1.390(5) . ?
C8D H8D 0.9500 . ?
C9D C10D 1.399(5) . ?
C9D C15D 1.490(6) . ?
C10D C11D 1.393(6) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.380(7) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.393(7) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.393(6) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.392(5) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.401(5) . ?
C16D H16D 0.9500 . ?
C17B C18B 1.195(5) . ?
C19B C20B 1.532(7) . ?
C19B C21B 1.538(7) . ?
C19B H19B 1.0000 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C24B 1.533(8) . ?
C22B C23B 1.536(10) . ?
C22B H22B 1.0000 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C22D C24D 1.499(16) . ?
C22D C23D 1.534(17) . ?
C22D H22D 1.0000 . ?
C23D H23G 0.9800 . ?
C23D H23H 0.9800 . ?
C23D H23I 0.9800 . ?
C24D H24G 0.9800 . ?
C24D H24H 0.9800 . ?
C24D H24I 0.9800 . ?
C25B C26B 1.557(8) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.524(10) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.564(10) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C29B 1.516(10) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C30B 1.524(13) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.513(14) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.661(12) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C25D C26D 1.560(15) . ?
C25D H25E 0.9900 . ?
C25D H25F 0.9900 . ?
C26D C27D 1.518(17) . ?
C26D H26E 0.9900 . ?
C26D H26F 0.9900 . ?
C27D C28D 1.575(18) . ?
C27D H27E 0.9900 . ?
C27D H27F 0.9900 . ?
C28D C29D 1.517(17) . ?
C28D H28E 0.9900 . ?
C28D H28F 0.9900 . ?
C29D C30D 1.502(18) . ?
C29D H29E 0.9900 . ?
C29D H29F 0.9900 . ?
C30D C31D 1.51(2) . ?
C30D H30E 0.9900 . ?
C30D H30F 0.9900 . ?
C31D C32D 1.713(18) . ?
C31D H31E 0.9900 . ?
C31D H31F 0.9900 . ?
C32D H32G 0.9800 . ?
C32D H32H 0.9800 . ?
C32D H32I 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
C18A Si1A C25A 107.35(18) . . ?
C18A Si1A C19A 107.71(16) . . ?
C25A Si1A C19A 112.5(2) . . ?
C18A Si1A C22A 107.99(17) . . ?
C25A Si1A C22A 110.8(2) . . ?
C19A Si1A C22A 110.31(17) . . ?
C2A C1A C6A 117.4(3) . 2_666 ?
C2C C1A C17A 121.5(3) . . ?
C2A C1A C17A 121.5(3) . . ?
C6A C1A C17A 121.1(3) 2_666 . ?
C1A C2A C6A 121.7(3) . . ?
C1A C2A S3A 122.3(2) . . ?
C6A C2A S3A 116.1(2) . . ?
C2A S3A C4A 89.5(3) . . ?
C5A C4A C7A 127.6(12) . . ?
C5A C4A S3A 111.6(6) . . ?
C7A C4A S3A 120.7(10) . . ?
C4A C5A C6A 116.5(7) . . ?
C4A C5A H5A 121.8 . . ?
C6A C5A H5A 121.8 . . ?
C1A C6A C2A 121.0(3) 2_666 . ?
C1A C6A C5A 132.7(3) 2_666 . ?
C2A C6A C5A 106.3(3) . . ?
C1A C2C C6C 121.7(3) . . ?
C1A C2C C3C 138.6(5) . . ?
C6C C2C C3C 99.7(5) . . ?
C4C C3C C2C 118.8(13) . . ?
C4C C3C H3C 120.6 . . ?
C2C C3C H3C 120.6 . . ?
C3C C4C C7C 127(3) . . ?
C3C C4C S5C 111.8(12) . . ?
C7C C4C S5C 121(2) . . ?
C6C S5C C4C 86.3(7) . . ?
C1A C6C C2C 121.0(3) 2_666 . ?
C1A C6C S5C 116.0(3) 2_666 . ?
C2C C6C S5C 123.0(3) . . ?
C16A C7A C8A 108.8(3) . . ?
C16A C7A C4A 123.8(10) . . ?
C8A C7A C4A 127.4(10) . . ?
C9A C8A C7A 109.1(4) . . ?
C9A C8A H8A 125.5 . . ?
C7A C8A H8A 125.5 . . ?
C8A C9A C10A 126.3(4) . . ?
C8A C9A C15A 106.8(3) . . ?
C10A C9A C15A 126.9(4) . . ?
C11A C10A C9A 128.7(5) . . ?
C11A C10A H10A 115.7 . . ?
C9A C10A H10A 115.7 . . ?
C12A C11A C10A 129.1(5) . . ?
C12A C11A H11A 115.5 . . ?
C10A C11A H11A 115.5 . . ?
C11A C12A C13A 130.5(5) . . ?
C11A C12A H12A 114.7 . . ?
C13A C12A H12A 114.7 . . ?
C12A C13A C14A 127.9(5) . . ?
C12A C13A H13A 116.1 . . ?
C14A C13A H13A 116.1 . . ?
C15A C14A C13A 128.8(5) . . ?
C15A C14A H14A 115.6 . . ?
C13A C14A H14A 115.6 . . ?
C14A C15A C16A 125.2(4) . . ?
C14A C15A C9A 128.0(4) . . ?
C16A C15A C9A 106.7(3) . . ?
C7A C16A C15A 108.6(4) . . ?
C7A C16A H16A 125.7 . . ?
C15A C16A H16A 125.7 . . ?
C8C C7C C16C 108.8(4) . . ?
C8C C7C C4C 127.0(17) . . ?
C16C C7C C4C 124.2(17) . . ?
C7C C8C C9C 108.5(4) . . ?
C7C C8C H8C 125.8 . . ?
C9C C8C H8C 125.8 . . ?
C10C C9C C8C 125.2(6) . . ?
C10C C9C C15C 127.9(5) . . ?
C8C C9C C15C 106.9(4) . . ?
C11C C10C C9C 128.5(7) . . ?
C11C C10C H10C 115.8 . . ?
C9C C10C H10C 115.8 . . ?
C12C C11C C10C 128.2(7) . . ?
C12C C11C H11C 115.9 . . ?
C10C C11C H11C 115.9 . . ?
C13C C12C C11C 130.8(6) . . ?
C13C C12C H12C 114.6 . . ?
C11C C12C H12C 114.6 . . ?
C12C C13C C14C 128.6(7) . . ?
C12C C13C H13C 115.7 . . ?
C14C C13C H13C 115.7 . . ?
C13C C14C C15C 128.6(7) . . ?
C13C C14C H14C 115.7 . . ?
C15C C14C H14C 115.7 . . ?
C16C C15C C14C 126.0(6) . . ?
C16C C15C C9C 106.7(4) . . ?
C14C C15C C9C 127.3(5) . . ?
C15C C16C C7C 109.1(4) . . ?
C15C C16C H16C 125.5 . . ?
C7C C16C H16C 125.5 . . ?
C18A C17A C1A 177.5(4) . . ?
C17A C18A Si1A 177.8(4) . . ?
C21A C19A C20A 109.9(3) . . ?
C21A C19A Si1A 110.9(2) . . ?
C20A C19A Si1A 112.5(3) . . ?
C21A C19A H19A 107.8 . . ?
C20A C19A H19A 107.8 . . ?
Si1A C19A H19A 107.8 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C24A C22A C23A 111.9(3) . . ?
C24A C22A Si1A 112.0(3) . . ?
C23A C22A Si1A 109.8(3) . . ?
C24A C22A H22A 107.7 . . ?
C23A C22A H22A 107.7 . . ?
Si1A C22A H22A 107.7 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C25A Si1A 117.3(3) . . ?
C26A C25A H25A 108.0 . . ?
Si1A C25A H25A 108.0 . . ?
C26A C25A H25B 108.0 . . ?
Si1A C25A H25B 108.0 . . ?
H25A C25A H25B 107.2 . . ?
C25A C26A C27A 117.4(4) . . ?
C25A C26A H26A 108.0 . . ?
C27A C26A H26A 108.0 . . ?
C25A C26A H26B 108.0 . . ?
C27A C26A H26B 108.0 . . ?
H26A C26A H26B 107.2 . . ?
C26A C27A C28A 116.3(4) . . ?
C26A C27A H27A 108.2 . . ?
C28A C27A H27A 108.2 . . ?
C26A C27A H27B 108.2 . . ?
C28A C27A H27B 108.2 . . ?
H27A C27A H27B 107.4 . . ?
C29A C28A C27A 116.3(5) . . ?
C29A C28A H28A 108.2 . . ?
C27A C28A H28A 108.2 . . ?
C29A C28A H28B 108.2 . . ?
C27A C28A H28B 108.2 . . ?
H28A C28A H28B 107.4 . . ?
C28A C29A C30A 117.2(5) . . ?
C28A C29A H29A 108.0 . . ?
C30A C29A H29A 108.0 . . ?
C28A C29A H29B 108.0 . . ?
C30A C29A H29B 108.0 . . ?
H29A C29A H29B 107.2 . . ?
C29A C30A C31A 115.4(5) . . ?
C29A C30A H30A 108.4 . . ?
C31A C30A H30A 108.4 . . ?
C29A C30A H30B 108.4 . . ?
C31A C30A H30B 108.4 . . ?
H30A C30A H30B 107.5 . . ?
C32A C31A C30A 113.9(6) . . ?
C32A C31A H31A 108.8 . . ?
C30A C31A H31A 108.8 . . ?
C32A C31A H31B 108.8 . . ?
C30A C31A H31B 108.8 . . ?
H31A C31A H31B 107.7 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C18B Si1B C25D 106.3(6) . . ?
C18B Si1B C25B 106.0(3) . . ?
C18B Si1B C19B 107.73(18) . . ?
C25D Si1B C19B 125.4(7) . . ?
C25B Si1B C19B 108.7(3) . . ?
C18B Si1B C22D 112.3(5) . . ?
C25D Si1B C22D 83.6(7) . . ?
C19B Si1B C22D 119.6(6) . . ?
C18B Si1B C22B 106.8(3) . . ?
C25B Si1B C22B 121.0(4) . . ?
C19B Si1B C22B 106.1(3) . . ?
C6B C1B C2B 117.7(3) 2_665 . ?
C6B C1B C17B 120.5(3) 2_665 . ?
C2B C1B C17B 121.8(3) . . ?
C2D C1B C17B 121.8(3) . . ?
C1B C2B C6B 121.3(3) . . ?
C1B C2B S3B 121.3(2) . . ?
C6B C2B S3B 117.3(2) . . ?
C2B S3B C4B 89.0(3) . . ?
C5B C4B C7B 132.0(12) . . ?
C5B C4B S3B 112.0(5) . . ?
C7B C4B S3B 116.(1) . . ?
C4B C5B C6B 116.1(7) . . ?
C4B C5B H5B 121.9 . . ?
C6B C5B H5B 121.9 . . ?
C1B C6B C2B 120.9(3) 2_665 . ?
C1B C6B C5B 133.6(3) 2_665 . ?
C2B C6B C5B 105.5(3) . . ?
C1B C2D C6D 121.3(3) . . ?
C1B C2D C3D 140.5(5) . . ?
C6D C2D C3D 98.2(5) . . ?
C4D C3D C2D 119.2(12) . . ?
C4D C3D H3D 120.4 . . ?
C2D C3D H3D 120.4 . . ?
C3D C4D C7D 132(2) . . ?
C3D C4D S5D 112.2(11) . . ?
C7D C4D S5D 116(2) . . ?
C6D S5D C4D 85.9(7) . . ?
C1B C6D C2D 120.9(3) 2_665 . ?
C1B C6D S5D 114.6(3) 2_665 . ?
C2D C6D S5D 124.5(3) . . ?
C8B C7B C16B 108.8(3) . . ?
C8B C7B C4B 126.0(11) . . ?
C16B C7B C4B 125.2(11) . . ?
C9B C8B C7B 108.8(3) . . ?
C9B C8B H8B 125.6 . . ?
C7B C8B H8B 125.6 . . ?
C10B C9B C8B 125.0(4) . . ?
C10B C9B C15B 128.5(4) . . ?
C8B C9B C15B 106.5(3) . . ?
C9B C10B C11B 128.0(4) . . ?
C9B C10B H10B 116.0 . . ?
C11B C10B H10B 116.0 . . ?
C10B C11B C12B 128.7(4) . . ?
C10B C11B H11B 115.6 . . ?
C12B C11B H11B 115.6 . . ?
C13B C12B C11B 130.4(4) . . ?
C13B C12B H12B 114.8 . . ?
C11B C12B H12B 114.8 . . ?
C12B C13B C14B 129.0(4) . . ?
C12B C13B H13B 115.5 . . ?
C14B C13B H13B 115.5 . . ?
C13B C14B C15B 128.5(4) . . ?
C13B C14B H14B 115.8 . . ?
C15B C14B H14B 115.8 . . ?
C16B C15B C14B 126.2(4) . . ?
C16B C15B C9B 106.9(3) . . ?
C14B C15B C9B 126.8(4) . . ?
C15B C16B C7B 108.9(3) . . ?
C15B C16B H16B 125.5 . . ?
C7B C16B H16B 125.5 . . ?
C16D C7D C8D 108.8(4) . . ?
C16D C7D C4D 123.4(18) . . ?
C8D C7D C4D 127.7(19) . . ?
C9D C8D C7D 108.9(4) . . ?
C9D C8D H8D 125.6 . . ?
C7D C8D H8D 125.6 . . ?
C8D C9D C10D 126.2(5) . . ?
C8D C9D C15D 107.0(4) . . ?
C10D C9D C15D 126.7(5) . . ?
C11D C10D C9D 128.6(6) . . ?
C11D C10D H10D 115.7 . . ?
C9D C10D H10D 115.7 . . ?
C12D C11D C10D 128.9(6) . . ?
C12D C11D H11D 115.5 . . ?
C10D C11D H11D 115.5 . . ?
C11D C12D C13D 130.5(6) . . ?
C11D C12D H12D 114.8 . . ?
C13D C12D H12D 114.8 . . ?
C12D C13D C14D 128.7(6) . . ?
C12D C13D H13D 115.7 . . ?
C14D C13D H13D 115.7 . . ?
C15D C14D C13D 128.0(6) . . ?
C15D C14D H14D 116.0 . . ?
C13D C14D H14D 116.0 . . ?
C14D C15D C16D 125.0(5) . . ?
C14D C15D C9D 128.5(5) . . ?
C16D C15D C9D 106.5(4) . . ?
C15D C16D C7D 108.8(4) . . ?
C15D C16D H16D 125.6 . . ?
C7D C16D H16D 125.6 . . ?
C18B C17B C1B 177.8(4) . . ?
C17B C18B Si1B 175.3(4) . . ?
C20B C19B C21B 109.8(4) . . ?
C20B C19B Si1B 111.6(4) . . ?
C21B C19B Si1B 111.4(3) . . ?
C20B C19B H19B 108.0 . . ?
C21B C19B H19B 108.0 . . ?
Si1B C19B H19B 108.0 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C24B C22B C23B 109.4(11) . . ?
C24B C22B Si1B 114.0(5) . . ?
C23B C22B Si1B 109.4(11) . . ?
C24B C22B H22B 108.0 . . ?
C23B C22B H22B 108.0 . . ?
Si1B C22B H22B 108.0 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C24D C22D C23D 113(2) . . ?
C24D C22D Si1B 109.2(10) . . ?
C23D C22D Si1B 108(3) . . ?
C24D C22D H22D 108.6 . . ?
C23D C22D H22D 108.6 . . ?
Si1B C22D H22D 108.6 . . ?
C22D C23D H23G 109.5 . . ?
C22D C23D H23H 109.5 . . ?
H23G C23D H23H 109.5 . . ?
C22D C23D H23I 109.5 . . ?
H23G C23D H23I 109.5 . . ?
H23H C23D H23I 109.5 . . ?
C22D C24D H24G 109.5 . . ?
C22D C24D H24H 109.5 . . ?
H24G C24D H24H 109.5 . . ?
C22D C24D H24I 109.5 . . ?
H24G C24D H24I 109.5 . . ?
H24H C24D H24I 109.5 . . ?
C26B C25B Si1B 115.5(5) . . ?
C26B C25B H25C 108.4 . . ?
Si1B C25B H25C 108.4 . . ?
C26B C25B H25D 108.4 . . ?
Si1B C25B H25D 108.4 . . ?
H25C C25B H25D 107.5 . . ?
C27B C26B C25B 117.2(7) . . ?
C27B C26B H26C 108.0 . . ?
C25B C26B H26C 108.0 . . ?
C27B C26B H26D 108.0 . . ?
C25B C26B H26D 108.0 . . ?
H26C C26B H26D 107.2 . . ?
C26B C27B C28B 113.3(7) . . ?
C26B C27B H27C 108.9 . . ?
C28B C27B H27C 108.9 . . ?
C26B C27B H27D 108.9 . . ?
C28B C27B H27D 108.9 . . ?
H27C C27B H27D 107.7 . . ?
C29B C28B C27B 111.6(6) . . ?
C29B C28B H28C 109.3 . . ?
C27B C28B H28C 109.3 . . ?
C29B C28B H28D 109.3 . . ?
C27B C28B H28D 109.3 . . ?
H28C C28B H28D 108.0 . . ?
C28B C29B C30B 113.2(8) . . ?
C28B C29B H29C 108.9 . . ?
C30B C29B H29C 108.9 . . ?
C28B C29B H29D 108.9 . . ?
C30B C29B H29D 108.9 . . ?
H29C C29B H29D 107.8 . . ?
C31B C30B C29B 112.1(13) . . ?
C31B C30B H30C 109.2 . . ?
C29B C30B H30C 109.2 . . ?
C31B C30B H30D 109.2 . . ?
C29B C30B H30D 109.2 . . ?
H30C C30B H30D 107.9 . . ?
C30B C31B C32B 107.9(9) . . ?
C30B C31B H31C 110.1 . . ?
C32B C31B H31C 110.1 . . ?
C30B C31B H31D 110.1 . . ?
C32B C31B H31D 110.1 . . ?
H31C C31B H31D 108.4 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C26D C25D Si1B 113.5(10) . . ?
C26D C25D H25E 108.9 . . ?
Si1B C25D H25E 108.9 . . ?
C26D C25D H25F 108.9 . . ?
Si1B C25D H25F 108.9 . . ?
H25E C25D H25F 107.7 . . ?
C27D C26D C25D 113.4(12) . . ?
C27D C26D H26E 108.9 . . ?
C25D C26D H26E 108.9 . . ?
C27D C26D H26F 108.9 . . ?
C25D C26D H26F 108.9 . . ?
H26E C26D H26F 107.7 . . ?
C26D C27D C28D 117.6(19) . . ?
C26D C27D H27E 107.9 . . ?
C28D C27D H27E 107.9 . . ?
C26D C27D H27F 107.9 . . ?
C28D C27D H27F 107.9 . . ?
H27E C27D H27F 107.2 . . ?
C29D C28D C27D 103.8(17) . . ?
C29D C28D H28E 111.0 . . ?
C27D C28D H28E 111.0 . . ?
C29D C28D H28F 111.0 . . ?
C27D C28D H28F 111.0 . . ?
H28E C28D H28F 109.0 . . ?
C30D C29D C28D 112.7(16) . . ?
C30D C29D H29E 109.1 . . ?
C28D C29D H29E 109.1 . . ?
C30D C29D H29F 109.1 . . ?
C28D C29D H29F 109.1 . . ?
H29E C29D H29F 107.8 . . ?
C29D C30D C31D 117(2) . . ?
C29D C30D H30E 108.1 . . ?
C31D C30D H30E 108.1 . . ?
C29D C30D H30F 108.1 . . ?
C31D C30D H30F 108.1 . . ?
H30E C30D H30F 107.3 . . ?
C30D C31D C32D 98.7(17) . . ?
C30D C31D H31E 112.0 . . ?
C32D C31D H31E 112.0 . . ?
C30D C31D H31F 112.0 . . ?
C32D C31D H31F 112.0 . . ?
H31E C31D H31F 109.7 . . ?
C31D C32D H32G 109.5 . . ?
C31D C32D H32H 109.5 . . ?
H32G C32D H32H 109.5 . . ?
C31D C32D H32I 109.5 . . ?
H32G C32D H32I 109.5 . . ?
H32H C32D H32I 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
C6A C1A C2A C6A 0.7(5) 2_666 . . . ?
C17A C1A C2A C6A -178.2(3) . . . . ?
C6A C1A C2A S3A 179.6(2) 2_666 . . . ?
C17A C1A C2A S3A 0.7(4) . . . . ?
C1A C2A S3A C4A 179(2) . . . . ?
C6A C2A S3A C4A -2(2) . . . . ?
C2A S3A C4A C5A 2(4) . . . . ?
C2A S3A C4A C7A 180(5) . . . . ?
C7A C4A C5A C6A -180(4) . . . . ?
S3A C4A C5A C6A -3(5) . . . . ?
C1A C2A C6A C1A -0.7(5) . . . 2_666 ?
S3A C2A C6A C1A -179.6(2) . . . 2_666 ?
C1A C2A C6A C5A 179.5(4) . . . . ?
S3A C2A C6A C5A 0.6(4) . . . . ?
C4A C5A C6A C1A -178(3) . . . 2_666 ?
C4A C5A C6A C2A 1(3) . . . . ?
C17A C1A C2C C6C -178.2(3) . . . . ?
C17A C1A C2C C3C 3.6(10) . . . . ?
C1A C2C C3C C4C -178(8) . . . . ?
C6C C2C C3C C4C 4(8) . . . . ?
C2C C3C C4C C7C -178(9) . . . . ?
C2C C3C C4C S5C -6(12) . . . . ?
C3C C4C S5C C6C 5(9) . . . . ?
C7C C4C S5C C6C 178(11) . . . . ?
C1A C2C C6C C1A -0.7(5) . . . 2_666 ?
C3C C2C C6C C1A 178.1(6) . . . 2_666 ?
C1A C2C C6C S5C -178.1(3) . . . . ?
C3C C2C C6C S5C 0.7(6) . . . . ?
C4C S5C C6C C1A 179(5) . . . 2_666 ?
C4C S5C C6C C2C -3(5) . . . . ?
C5A C4A C7A C16A -180(4) . . . . ?
S3A C4A C7A C16A 3(6) . . . . ?
C5A C4A C7A C8A -1(8) . . . . ?
S3A C4A C7A C8A -178(2) . . . . ?
C16A C7A C8A C9A 1.3(9) . . . . ?
C4A C7A C8A C9A -177(4) . . . . ?
C7A C8A C9A C10A -178.8(13) . . . . ?
C7A C8A C9A C15A -0.8(8) . . . . ?
C8A C9A C10A C11A -178.4(14) . . . . ?
C15A C9A C10A C11A 4(2) . . . . ?
C9A C10A C11A C12A -2(3) . . . . ?
C10A C11A C12A C13A 0(3) . . . . ?
C11A C12A C13A C14A -1(3) . . . . ?
C12A C13A C14A C15A 2(3) . . . . ?
C13A C14A C15A C16A 178.5(13) . . . . ?
C13A C14A C15A C9A -1(2) . . . . ?
C8A C9A C15A C14A 179.8(11) . . . . ?
C10A C9A C15A C14A -2.2(19) . . . . ?
C8A C9A C15A C16A 0.1(7) . . . . ?
C10A C9A C15A C16A 178.0(12) . . . . ?
C8A C7A C16A C15A -1.3(9) . . . . ?
C4A C7A C16A C15A 178(3) . . . . ?
C14A C15A C16A C7A -179.0(11) . . . . ?
C9A C15A C16A C7A 0.8(8) . . . . ?
C3C C4C C7C C8C -4(18) . . . . ?
S5C C4C C7C C8C -175(5) . . . . ?
C3C C4C C7C C16C 177(9) . . . . ?
S5C C4C C7C C16C 6(14) . . . . ?
C16C C7C C8C C9C -0.1(12) . . . . ?
C4C C7C C8C C9C -180(8) . . . . ?
C7C C8C C9C C10C -179.9(18) . . . . ?
C7C C8C C9C C15C 1.(1) . . . . ?
C8C C9C C10C C11C 179(2) . . . . ?
C15C C9C C10C C11C -2(4) . . . . ?
C9C C10C C11C C12C 1(5) . . . . ?
C10C C11C C12C C13C 0(5) . . . . ?
C11C C12C C13C C14C -1(5) . . . . ?
C12C C13C C14C C15C 0(5) . . . . ?
C13C C14C C15C C16C -178(2) . . . . ?
C13C C14C C15C C9C 0(4) . . . . ?
C10C C9C C15C C16C 179.4(18) . . . . ?
C8C C9C C15C C16C -1.5(11) . . . . ?
C10C C9C C15C C14C 2(3) . . . . ?
C8C C9C C15C C14C -179.4(18) . . . . ?
C14C C15C C16C C7C 179(2) . . . . ?
C9C C15C C16C C7C 1.5(14) . . . . ?
C8C C7C C16C C15C -0.9(14) . . . . ?
C4C C7C C16C C15C 179(8) . . . . ?
C18A Si1A C19A C21A 69.7(3) . . . . ?
C25A Si1A C19A C21A -172.2(3) . . . . ?
C22A Si1A C19A C21A -48.0(3) . . . . ?
C18A Si1A C19A C20A -53.9(3) . . . . ?
C25A Si1A C19A C20A 64.2(3) . . . . ?
C22A Si1A C19A C20A -171.6(3) . . . . ?
C18A Si1A C22A C24A 56.6(3) . . . . ?
C25A Si1A C22A C24A -60.7(4) . . . . ?
C19A Si1A C22A C24A 174.0(3) . . . . ?
C18A Si1A C22A C23A -178.5(3) . . . . ?
C25A Si1A C22A C23A 64.2(3) . . . . ?
C19A Si1A C22A C23A -61.0(3) . . . . ?
C18A Si1A C25A C26A 36.4(4) . . . . ?
C19A Si1A C25A C26A -81.9(4) . . . . ?
C22A Si1A C25A C26A 154.1(4) . . . . ?
Si1A C25A C26A C27A 180.0(4) . . . . ?
C25A C26A C27A C28A -176.9(5) . . . . ?
C26A C27A C28A C29A -178.9(5) . . . . ?
C27A C28A C29A C30A -172.3(5) . . . . ?
C28A C29A C30A C31A -171.6(5) . . . . ?
C29A C30A C31A C32A -178.1(5) . . . . ?
C6B C1B C2B C6B 0.5(5) 2_665 . . . ?
C17B C1B C2B C6B -178.5(3) . . . . ?
C6B C1B C2B S3B 179.5(2) 2_665 . . . ?
C17B C1B C2B S3B 0.5(4) . . . . ?
C1B C2B S3B C4B -179.6(19) . . . . ?
C6B C2B S3B C4B -0.6(19) . . . . ?
C2B S3B C4B C5B 1(3) . . . . ?
C2B S3B C4B C7B -179(4) . . . . ?
C7B C4B C5B C6B 179(4) . . . . ?
S3B C4B C5B C6B -1(4) . . . . ?
C1B C2B C6B C1B -0.5(5) . . . 2_665 ?
S3B C2B C6B C1B -179.5(2) . . . 2_665 ?
C1B C2B C6B C5B 179.4(4) . . . . ?
S3B C2B C6B C5B 0.4(4) . . . . ?
C4B C5B C6B C1B -180(3) . . . 2_665 ?
C4B C5B C6B C2B 0(3) . . . . ?
C17B C1B C2D C6D -178.5(3) . . . . ?
C17B C1B C2D C3D 1.9(9) . . . . ?
C1B C2D C3D C4D 179(7) . . . . ?
C6D C2D C3D C4D 0(7) . . . . ?
C2D C3D C4D C7D 180(9) . . . . ?
C2D C3D C4D S5D (1) . . . . ?
C3D C4D S5D C6D 1(8) . . . . ?
C7D C4D S5D C6D -179(9) . . . . ?
C1B C2D C6D C1B -0.5(5) . . . 2_665 ?
C3D C2D C6D C1B 179.2(5) . . . 2_665 ?
C1B C2D C6D S5D -178.8(3) . . . . ?
C3D C2D C6D S5D 0.9(6) . . . . ?
C4D S5D C6D C1B -179(4) . . . 2_665 ?
C4D S5D C6D C2D -1(4) . . . . ?
C5B C4B C7B C8B -175(4) . . . . ?
S3B C4B C7B C8B 5(5) . . . . ?
C5B C4B C7B C16B 4(7) . . . . ?
S3B C4B C7B C16B -176.5(19) . . . . ?
C16B C7B C8B C9B 0.4(9) . . . . ?
C4B C7B C8B C9B 179(3) . . . . ?
C7B C8B C9B C10B -179.1(14) . . . . ?
C7B C8B C9B C15B 0.2(8) . . . . ?
C8B C9B C10B C11B 177.9(14) . . . . ?
C15B C9B C10B C11B -1(3) . . . . ?
C9B C10B C11B C12B 4(3) . . . . ?
C10B C11B C12B C13B -2(3) . . . . ?
C11B C12B C13B C14B 0(3) . . . . ?
C12B C13B C14B C15B 0(3) . . . . ?
C13B C14B C15B C16B -178.6(15) . . . . ?
C13B C14B C15B C9B 2(3) . . . . ?
C10B C9B C15B C16B 178.6(13) . . . . ?
C8B C9B C15B C16B -0.7(7) . . . . ?
C10B C9B C15B C14B -2(2) . . . . ?
C8B C9B C15B C14B 179.0(12) . . . . ?
C14B C15B C16B C7B -178.7(13) . . . . ?
C9B C15B C16B C7B 0.9(8) . . . . ?
C8B C7B C16B C15B -0.8(9) . . . . ?
C4B C7B C16B C15B -180(3) . . . . ?
C3D C4D C7D C16D 2(16) . . . . ?
S5D C4D C7D C16D -179(4) . . . . ?
C3D C4D C7D C8D -175(9) . . . . ?
S5D C4D C7D C8D 5(12) . . . . ?
C16D C7D C8D C9D 2.0(12) . . . . ?
C4D C7D C8D C9D 179(7) . . . . ?
C7D C8D C9D C10D -178(2) . . . . ?
C7D C8D C9D C15D -0.8(10) . . . . ?
C8D C9D C10D C11D -178(2) . . . . ?
C15D C9D C10D C11D 5(4) . . . . ?
C9D C10D C11D C12D -2(5) . . . . ?
C10D C11D C12D C13D -2(5) . . . . ?
C11D C12D C13D C14D 3(5) . . . . ?
C12D C13D C14D C15D 0(5) . . . . ?
C13D C14D C15D C16D -180(2) . . . . ?
C13D C14D C15D C9D 1(4) . . . . ?
C8D C9D C15D C14D 179(2) . . . . ?
C10D C9D C15D C14D -4(3) . . . . ?
C8D C9D C15D C16D -0.6(11) . . . . ?
C10D C9D C15D C16D 176.6(19) . . . . ?
C14D C15D C16D C7D -178(2) . . . . ?
C9D C15D C16D C7D 1.7(13) . . . . ?
C8D C7D C16D C15D -2.3(14) . . . . ?
C4D C7D C16D C15D -180(7) . . . . ?
C18B Si1B C19B C20B -55.3(4) . . . . ?
C25D Si1B C19B C20B 70.7(7) . . . . ?
C25B Si1B C19B C20B 59.0(5) . . . . ?
C22D Si1B C19B C20B 174.9(6) . . . . ?
C22B Si1B C19B C20B -169.5(4) . . . . ?
C18B Si1B C19B C21B 67.8(4) . . . . ?
C25D Si1B C19B C21B -166.2(7) . . . . ?
C25B Si1B C19B C21B -177.8(4) . . . . ?
C22D Si1B C19B C21B -61.9(7) . . . . ?
C22B Si1B C19B C21B -46.3(4) . . . . ?
C18B Si1B C22D C24D -36.7(15) . . . . ?
C25D Si1B C22D C24D -141.7(15) . . . . ?
C19B Si1B C22D C24D 90.9(13) . . . . ?
C18B Si1B C22D C23D -160(3) . . . . ?
C25D Si1B C22D C23D 95(3) . . . . ?
C19B Si1B C22D C23D -33(3) . . . . ?
C18B Si1B C25B C26B -42.5(7) . . . . ?
C19B Si1B C25B C26B -158.0(6) . . . . ?
C22B Si1B C25B C26B 79.1(7) . . . . ?
Si1B C25B C26B C27B 173.2(7) . . . . ?
C25B C26B C27B C28B -63.5(13) . . . . ?
C26B C27B C28B C29B 179.6(8) . . . . ?
C27B C28B C29B C30B -179.5(9) . . . . ?
C28B C29B C30B C31B 179.8(8) . . . . ?
C29B C30B C31B C32B -173.7(9) . . . . ?
C18B Si1B C25D C26D 49.5(15) . . . . ?
C19B Si1B C25D C26D -77.1(15) . . . . ?
C22D Si1B C25D C26D 161.0(15) . . . . ?
Si1B C25D C26D C27D -172.8(18) . . . . ?
C25D C26D C27D C28D 169(2) . . . . ?
C26D C27D C28D C29D 83(3) . . . . ?
C27D C28D C29D C30D 167(3) . . . . ?
C28D C29D C30D C31D 177(3) . . . . ?
C29D C30D C31D C32D 161(4) . . . . ?

_refine_diff_density_max         0.671
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_x15297
_database_code_depnum_ccdc_archive 'CCDC 1922873'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2014). 
# CIFFIX: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2019-06-13 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT934_x15297              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check 
RESPONSE: These are two spuriously weak intensities at very high angle. 
There was nothing obvious in the diffraction frames to suggest why they 
were weaker than expected.  In the interests of transparency, in such 
cases we prefer to retain the unusual datapoints.  Nevertheless, since 
these reflections were weak in any case, their inclusion has no effect 
on the overall refinement.  The alert is of no consequence whatsoever.
;
# end Validation Reply Form


_audit_creation_method           'SHELXL-2014/7 and CIFFIX'

_shelx_SHELXL_version_number     2014/7

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H66 S6 Si2'
_chemical_formula_sum            'C58 H66 S6 Si2'
_chemical_formula_weight         1011.64

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'
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                   10.1547(4)
_cell_length_b                   10.3853(4)
_cell_length_c                   14.1353(6)
_cell_angle_alpha                78.723(2)
_cell_angle_beta                 82.090(2)
_cell_angle_gamma                69.285(2)
_cell_volume                     1363.6(1)
_cell_formula_units_Z            1
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      68.17

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             538
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.008
_shelx_estimated_absorpt_T_min   0.571
_shelx_estimated_absorpt_T_max   0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_T_max  0.773
_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            18432
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.197
_diffrn_reflns_theta_max         68.162
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.976

_reflns_number_total             4842
_reflns_number_gt                4581
_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-2014/7 (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)+(0.0825P)²+0.5953P] 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         4842
_refine_ls_number_parameters     359
_refine_ls_number_restraints     343
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.021
_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 0.12884(5) 0.83514(5) 0.18986(3) 0.01895(15) Uani 1 1 d . . . . .
C1 C 0.41913(16) 0.57109(17) 0.41753(11) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.41721(17) 0.44031(17) 0.46594(12) 0.0158(3) Uani 0.8886(17) 1 d D U P A
1
S1 S 0.32143(5) 0.34846(5) 0.43465(3) 0.01451(17) Uani 0.8886(17) 1 d D U P A 1
C3 C 0.49574(17) 0.37020(17) 0.54737(12) 0.0160(3) Uani 0.8886(17) 1 d D U P A
1
C4 C 0.4728(3) 0.2400(3) 0.5815(2) 0.0150(4) Uani 0.8886(17) 1 d D U P A 1
H4 H 0.5175 0.1764 0.6351 0.018 Uiso 0.8886(17) 1 calc R U P A 1
C5 C 0.38276(17) 0.21480(16) 0.53159(12) 0.0151(3) Uani 0.8886(17) 1 d D U P A
1
C3' C 0.49574(17) 0.37020(17) 0.54737(12) 0.0160(3) Uani 0.1114(17) 1 d D U P A
2
S1' S 0.4944(6) 0.2178(6) 0.6156(4) 0.0150(4) Uani 0.1114(17) 1 d D U P A 2
C2' C 0.41721(17) 0.44031(17) 0.46594(12) 0.0158(3) Uani 0.1114(17) 1 d D U P A
2
C4' C 0.3457(17) 0.3360(14) 0.4676(12) 0.01451(17) Uani 0.1114(17) 1 d D U P A
2
H4' H 0.2751 0.3541 0.4244 0.017 Uiso 0.1114(17) 1 calc R U P A 2
C5' C 0.38276(17) 0.21480(16) 0.53159(12) 0.0151(3) Uani 0.1114(17) 1 d D U P A
2
C6 C 0.33666(17) 0.09431(17) 0.54891(11) 0.0159(3) Uani 0.9242(15) 1 d D U P A
1
S2 S 0.39094(5) -0.03250(4) 0.65091(3) 0.01591(15) Uani 0.9242(15) 1 d D U P A
1
C7 C 0.2551(2) 0.0614(2) 0.49712(18) 0.0170(4) Uani 0.9242(15) 1 d D U P A 1
H7 H 0.2178 0.1184 0.4391 0.020 Uiso 0.9242(15) 1 calc R U P A 1
C8 C 0.2289(4) -0.0650(3) 0.53561(17) 0.0146(5) Uani 0.9242(15) 1 d D U P A 1
C9 C 0.1503(4) -0.1287(4) 0.4999(3) 0.0166(4) Uani 0.9242(15) 1 d D U P A 1
H9 H 0.1036 -0.0875 0.4421 0.020 Uiso 0.9242(15) 1 calc R U P A 1
C10 C 0.1424(5) -0.2540(4) 0.5514(2) 0.0170(6) Uani 0.9242(15) 1 d D U P A 1
S3 S 0.04863(6) -0.35167(5) 0.52345(4) 0.02085(16) Uani 0.9242(15) 1 d D U P A
1
C11 C 0.1057(14) -0.4775(7) 0.6223(5) 0.0247(7) Uani 0.9242(15) 1 d D U P A 1
H11 H 0.0779 -0.5578 0.6389 0.030 Uiso 0.9242(15) 1 calc R U P A 1
C12 C 0.1926(3) -0.4520(3) 0.67360(19) 0.0219(5) Uani 0.9242(15) 1 d D U P A 1
H12 H 0.2350 -0.5134 0.7287 0.026 Uiso 0.9242(15) 1 calc R U P A 1
C13 C 0.2152(7) -0.3212(4) 0.6363(3) 0.0186(8) Uani 0.9242(15) 1 d D U P A 1
C14 C 0.2959(3) -0.2591(2) 0.6712(2) 0.0177(6) Uani 0.9242(15) 1 d D U P A 1
H14 H 0.3463 -0.3027 0.7272 0.021 Uiso 0.9242(15) 1 calc R U P A 1
C15 C 0.3002(3) -0.1315(2) 0.6213(2) 0.0157(5) Uani 0.9242(15) 1 d D U P A 1
C6' C 0.33666(17) 0.09431(17) 0.54891(11) 0.0159(3) Uani 0.0758(15) 1 d D U P A
2
S2' S 0.2330(8) 0.0839(8) 0.4637(5) 0.0170(4) Uani 0.0758(15) 1 d D U P A 2
C7' C 0.355(3) -0.0176(19) 0.6199(14) 0.01591(15) Uani 0.0758(15) 1 d D U P A 2
H7' H 0.4127 -0.0347 0.6716 0.019 Uiso 0.0758(15) 1 calc R U P A 2
C8' C 0.281(6) -0.108(4) 0.610(3) 0.0157(5) Uani 0.0758(15) 1 d D U P A 2
C9' C 0.280(5) -0.230(3) 0.672(3) 0.0157(5) Uani 0.0758(15) 1 d D U P A 2
H9' H 0.3267 -0.2584 0.7299 0.019 Uiso 0.0758(15) 1 calc R U P A 2
C10' C 0.209(10) -0.308(6) 0.646(4) 0.0186(8) Uani 0.0758(15) 1 d D U P A 2
S3' S 0.1907(11) -0.4631(10) 0.7083(6) 0.0219(5) Uani 0.0758(15) 1 d D U P A 2
C11' C 0.108(17) -0.483(8) 0.617(7) 0.0247(7) Uani 0.0758(15) 1 d D U P A 2
H11' H 0.0906 -0.5663 0.6138 0.030 Uiso 0.0758(15) 1 calc R U P A 2
C12' C 0.071(3) -0.368(3) 0.551(2) 0.02085(16) Uani 0.0758(15) 1 d D U P A 2
H12' H 0.0108 -0.3555 0.5019 0.025 Uiso 0.0758(15) 1 calc R U P A 2
C13' C 0.130(8) -0.264(5) 0.562(4) 0.0170(6) Uani 0.0758(15) 1 d D U P A 2
C14' C 0.133(6) -0.144(5) 0.501(3) 0.0166(4) Uani 0.0758(15) 1 d D U P A 2
H14' H 0.0781 -0.1087 0.4467 0.020 Uiso 0.0758(15) 1 calc R U P A 2
C15' C 0.218(6) -0.075(4) 0.521(3) 0.0146(5) Uani 0.0758(15) 1 d D U P A 2
C16 C 0.33397(17) 0.64768(17) 0.33872(12) 0.0186(3) Uani 1 1 d . . . . .
C17 C 0.25807(18) 0.71988(18) 0.27641(12) 0.0208(4) Uani 1 1 d . . . . .
C18 C 0.08051(19) 1.02023(18) 0.20926(13) 0.0240(4) Uani 0.577(6) 1 d D U P B 1
H18A H 0.0163 1.0810 0.1595 0.029 Uiso 0.577(6) 1 calc R U P B 1
H18B H 0.0270 1.0298 0.2730 0.029 Uiso 0.577(6) 1 calc R U P B 1
C19 C 0.2030(9) 1.0743(9) 0.2058(16) 0.0296(6) Uani 0.577(6) 1 d D U P B 1
H19A H 0.2599 1.0233 0.2615 0.036 Uiso 0.577(6) 1 calc R U P B 1
H19B H 0.2645 1.0537 0.1460 0.036 Uiso 0.577(6) 1 calc R U P B 1
C20 C 0.157(2) 1.2305(11) 0.2082(8) 0.0360(8) Uani 0.577(6) 1 d D U P B 1
H20A H 0.0896 1.2811 0.1581 0.043 Uiso 0.577(6) 1 calc R U P B 1
H20B H 0.1073 1.2495 0.2719 0.043 Uiso 0.577(6) 1 calc R U P B 1
C21 C 0.2765(5) 1.2850(4) 0.1913(3) 0.0441(11) Uani 0.577(6) 1 d D U P B 1
H21A H 0.3466 1.2318 0.2382 0.066 Uiso 0.577(6) 1 calc R U P B 1
H21B H 0.2415 1.3835 0.1991 0.066 Uiso 0.577(6) 1 calc R U P B 1
H21C H 0.3202 1.2758 0.1256 0.066 Uiso 0.577(6) 1 calc R U P B 1
C18' C 0.08051(19) 1.02023(18) 0.20926(13) 0.0240(4) Uani 0.423(6) 1 d D U P B
2
H18C H 0.0140 1.0812 0.1609 0.029 Uiso 0.423(6) 1 calc R U P B 2
H18D H 0.0303 1.0294 0.2741 0.029 Uiso 0.423(6) 1 calc R U P B 2
C19' C 0.2046(11) 1.0724(12) 0.202(2) 0.0296(6) Uani 0.423(6) 1 d D U P B 2
H19C H 0.2548 1.0641 0.1371 0.036 Uiso 0.423(6) 1 calc R U P B 2
H19D H 0.2714 1.0118 0.2504 0.036 Uiso 0.423(6) 1 calc R U P B 2
C20' C 0.162(3) 1.2236(15) 0.2185(11) 0.0360(8) Uani 0.423(6) 1 d D U P B 2
H20C H 0.0941 1.2376 0.2763 0.043 Uiso 0.423(6) 1 calc R U P B 2
H20D H 0.2461 1.2425 0.2309 0.043 Uiso 0.423(6) 1 calc R U P B 2
C21' C 0.0956(7) 1.3229(5) 0.1338(4) 0.0423(15) Uani 0.423(6) 1 d D U P B 2
H21D H 0.1582 1.3028 0.0753 0.064 Uiso 0.423(6) 1 calc R U P B 2
H21E H 0.0800 1.4183 0.1433 0.064 Uiso 0.423(6) 1 calc R U P B 2
H21F H 0.0050 1.3132 0.1268 0.064 Uiso 0.423(6) 1 calc R U P B 2
C22 C 0.20963(19) 0.81413(18) 0.06409(12) 0.0219(4) Uani 1 1 d . . . . .
H22A H 0.1434 0.8809 0.0175 0.026 Uiso 1 1 calc R U . . .
H22B H 0.2971 0.8381 0.0548 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2453(2) 0.66678(19) 0.04125(13) 0.0255(4) Uani 1 1 d . . . . .
H23A H 0.3117 0.6000 0.0877 0.031 Uiso 1 1 calc R U . . .
H23B H 0.1578 0.6427 0.0506 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3108(2) 0.6498(2) -0.06137(13) 0.0295(4) Uani 1 1 d . . . . .
H24A H 0.2438 0.7148 -0.1081 0.035 Uiso 1 1 calc R U . . .
H24B H 0.3975 0.6752 -0.0714 0.035 Uiso 1 1 calc R U . . .
C25 C 0.3475(3) 0.5024(2) -0.08112(15) 0.0389(5) Uani 1 1 d . . . . .
H25A H 0.4098 0.4371 -0.0328 0.058 Uiso 1 1 calc R U . . .
H25B H 0.3956 0.4949 -0.1459 0.058 Uiso 1 1 calc R U . . .
H25C H 0.2608 0.4799 -0.0774 0.058 Uiso 1 1 calc R U . . .
C26 C -0.03032(18) 0.77935(18) 0.21349(12) 0.0224(4) Uani 1 1 d . . . . .
H26A H -0.0005 0.6793 0.2079 0.027 Uiso 1 1 calc R U . . .
H26B H -0.0694 0.7893 0.2809 0.027 Uiso 1 1 calc R U . . .
C27 C -0.14772(18) 0.86131(18) 0.14530(13) 0.0224(4) Uani 1 1 d . . . . .
H27A H -0.1863 0.9595 0.1564 0.027 Uiso 1 1 calc R U . . .
H27B H -0.1070 0.8606 0.0775 0.027 Uiso 1 1 calc R U . . .
C28 C -0.26698(19) 0.80171(19) 0.15964(13) 0.0253(4) Uani 1 1 d . . . . .
H28A H -0.3004 0.7929 0.2290 0.030 Uiso 1 1 calc R U . . .
H28B H -0.2299 0.7069 0.1421 0.030 Uiso 1 1 calc R U . . .
C29 C -0.3918(2) 0.8895(2) 0.10024(17) 0.0372(5) Uani 1 1 d . . . . .
H29A H -0.4303 0.9831 0.1179 0.056 Uiso 1 1 calc R U . . .
H29B H -0.4649 0.8457 0.1133 0.056 Uiso 1 1 calc R U . . .
H29C H -0.3604 0.8960 0.0313 0.056 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 C17 1.8465(18) . ?
Si1 C26 1.8702(18) . ?
Si1 C22 1.8721(18) . ?
Si1 C18 1.8742(19) . ?
Si1 C18' 1.8742(19) . ?
C1 C2' 1.402(2) . ?
C1 C2 1.402(2) . ?
C1 C3' 1.405(2) 2_666 ?
C1 C3 1.405(2) 2_666 ?
C1 C16 1.433(2) . ?
C2 C3 1.416(2) . ?
C2 S1 1.7295(17) . ?
S1 C5 1.7526(16) . ?
C3 C1 1.405(2) 2_666 ?
C3 C4 1.432(3) . ?
C4 C5 1.350(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.452(3) . ?
C3' C1 1.405(2) 2_666 ?
C3' C2' 1.416(2) . ?
C3' S1' 1.689(5) . ?
S1' C5' 1.763(5) . ?
C2' C4' 1.498(13) . ?
C4' C5' 1.363(13) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.452(3) . ?
C6 C7 1.343(3) . ?
C6 S2 1.7549(16) . ?
S2 C15 1.739(2) . ?
C7 C8 1.421(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(3) . ?
C8 C15 1.424(3) . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C13 1.424(3) . ?
C10 S3 1.742(2) . ?
S3 C11 1.723(3) . ?
C11 C12 1.339(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.443(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C6' C7' 1.354(15) . ?
C6' S2' 1.746(7) . ?
S2' C15' 1.736(17) . ?
C7' C8' 1.433(17) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.388(17) . ?
C8' C15' 1.421(17) . ?
C9' C10' 1.384(18) . ?
C9' H9' 0.9500 . ?
C10' C13' 1.431(17) . ?
C10' S3' 1.734(17) . ?
S3' C11' 1.72(2) . ?
C11' C12' 1.33(2) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.447(18) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.386(18) . ?
C14' C15' 1.383(18) . ?
C14' H14' 0.9500 . ?
C16 C17 1.205(2) . ?
C18 C19 1.528(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.483(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18' C19' 1.523(6) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' C20' 1.530(7) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' C21' 1.481(16) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22 C23 1.532(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.526(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.515(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.534(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.518(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.523(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C17 Si1 C26 107.39(8) . . ?
C17 Si1 C22 108.64(8) . . ?
C26 Si1 C22 110.33(8) . . ?
C17 Si1 C18 109.35(8) . . ?
C26 Si1 C18 110.30(8) . . ?
C22 Si1 C18 110.74(8) . . ?
C17 Si1 C18' 109.35(8) . . ?
C26 Si1 C18' 110.30(8) . . ?
C22 Si1 C18' 110.74(8) . . ?
C2' C1 C3' 117.03(15) . 2_666 ?
C2 C1 C3 117.03(15) . 2_666 ?
C2' C1 C16 122.93(16) . . ?
C2 C1 C16 122.93(16) . . ?
C3' C1 C16 119.97(15) 2_666 . ?
C3 C1 C16 119.97(15) 2_666 . ?
C1 C2 C3 122.00(16) . . ?
C1 C2 S1 124.85(13) . . ?
C3 C2 S1 113.16(13) . . ?
C2 S1 C5 90.43(8) . . ?
C1 C3 C2 120.97(15) 2_666 . ?
C1 C3 C4 129.58(17) 2_666 . ?
C2 C3 C4 109.45(18) . . ?
C5 C4 C3 114.8(2) . . ?
C5 C4 H4 122.6 . . ?
C3 C4 H4 122.6 . . ?
C4 C5 C6 127.99(18) . . ?
C4 C5 S1 112.17(15) . . ?
C6 C5 S1 119.84(13) . . ?
C1 C3' C2' 120.97(15) 2_666 . ?
C1 C3' S1' 112.5(2) 2_666 . ?
C2' C3' S1' 126.4(2) . . ?
C3' S1' C5' 85.5(2) . . ?
C1 C2' C3' 122.00(16) . . ?
C1 C2' C4' 141.3(6) . . ?
C3' C2' C4' 96.5(6) . . ?
C5' C4' C2' 119.4(10) . . ?
C5' C4' H4' 120.3 . . ?
C2' C4' H4' 120.3 . . ?
C4' C5' C6' 132.4(6) . . ?
C4' C5' S1' 111.5(6) . . ?
C6' C5' S1' 115.8(2) . . ?
C7 C6 C5 129.52(17) . . ?
C7 C6 S2 111.69(14) . . ?
C5 C6 S2 118.78(13) . . ?
C15 S2 C6 91.41(9) . . ?
C6 C7 C8 114.9(2) . . ?
C6 C7 H7 122.6 . . ?
C8 C7 H7 122.6 . . ?
C9 C8 C7 129.4(2) . . ?
C9 C8 C15 119.5(2) . . ?
C7 C8 C15 111.08(19) . . ?
C10 C9 C8 117.9(2) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C10 C13 122.5(2) . . ?
C9 C10 S3 126.7(2) . . ?
C13 C10 S3 110.83(19) . . ?
C11 S3 C10 91.20(16) . . ?
C12 C11 S3 114.0(3) . . ?
C12 C11 H11 123.0 . . ?
S3 C11 H11 123.0 . . ?
C11 C12 C13 112.9(3) . . ?
C11 C12 H12 123.6 . . ?
C13 C12 H12 123.6 . . ?
C14 C13 C10 119.7(2) . . ?
C14 C13 C12 129.3(3) . . ?
C10 C13 C12 111.0(2) . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C8 122.6(2) . . ?
C14 C15 S2 126.55(17) . . ?
C8 C15 S2 110.89(16) . . ?
C7' C6' C5' 133.9(9) . . ?
C7' C6' S2' 109.2(9) . . ?
C5' C6' S2' 116.9(3) . . ?
C15' S2' C6' 95.0(9) . . ?
C6' C7' C8' 114.4(15) . . ?
C6' C7' H7' 122.8 . . ?
C8' C7' H7' 122.8 . . ?
C9' C8' C15' 118.8(19) . . ?
C9' C8' C7' 127.1(19) . . ?
C15' C8' C7' 113.5(17) . . ?
C10' C9' C8' 118(2) . . ?
C10' C9' H9' 120.8 . . ?
C8' C9' H9' 120.8 . . ?
C9' C10' C13' 122.6(18) . . ?
C9' C10' S3' 128.2(19) . . ?
C13' C10' S3' 109.1(15) . . ?
C11' S3' C10' 92.9(14) . . ?
C12' C11' S3' 111.8(19) . . ?
C12' C11' H11' 124.1 . . ?
S3' C11' H11' 124.1 . . ?
C11' C12' C13' 114(2) . . ?
C11' C12' H12' 123.0 . . ?
C13' C12' H12' 123.0 . . ?
C14' C13' C10' 118.2(19) . . ?
C14' C13' C12' 131(2) . . ?
C10' C13' C12' 110.8(17) . . ?
C15' C14' C13' 119(2) . . ?
C15' C14' H14' 120.6 . . ?
C13' C14' H14' 120.6 . . ?
C14' C15' C8' 122(2) . . ?
C14' C15' S2' 129(2) . . ?
C8' C15' S2' 107.1(14) . . ?
C17 C16 C1 175.20(17) . . ?
C16 C17 Si1 174.73(15) . . ?
C19 C18 Si1 116.3(5) . . ?
C19 C18 H18A 108.2 . . ?
Si1 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
Si1 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
C20 C19 C18 114.0(6) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 113.3(11) . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
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 . . ?
C19' C18' Si1 114.9(6) . . ?
C19' C18' H18C 108.5 . . ?
Si1 C18' H18C 108.5 . . ?
C19' C18' H18D 108.5 . . ?
Si1 C18' H18D 108.5 . . ?
H18C C18' H18D 107.5 . . ?
C18' C19' C20' 113.6(9) . . ?
C18' C19' H19C 108.8 . . ?
C20' C19' H19C 108.8 . . ?
C18' C19' H19D 108.9 . . ?
C20' C19' H19D 108.9 . . ?
H19C C19' H19D 107.7 . . ?
C21' C20' C19' 111.5(13) . . ?
C21' C20' H20C 109.3 . . ?
C19' C20' H20C 109.3 . . ?
C21' C20' H20D 109.3 . . ?
C19' C20' H20D 109.3 . . ?
H20C C20' H20D 108.0 . . ?
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 . . ?
C23 C22 Si1 113.72(12) . . ?
C23 C22 H22A 108.8 . . ?
Si1 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
Si1 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 113.67(15) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 112.43(16) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
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 . . ?
C27 C26 Si1 114.59(12) . . ?
C27 C26 H26A 108.6 . . ?
Si1 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
Si1 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 112.63(14) . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 C29 113.72(16) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C3 C1 C2 C3 0.7(3) 2_666 . . . ?
C16 C1 C2 C3 -176.10(15) . . . . ?
C3 C1 C2 S1 -179.45(12) 2_666 . . . ?
C16 C1 C2 S1 3.7(2) . . . . ?
C1 C2 S1 C5 -178.97(15) . . . . ?
C3 C2 S1 C5 0.85(13) . . . . ?
C1 C2 C3 C1 -0.8(3) . . . 2_666 ?
S1 C2 C3 C1 179.39(12) . . . 2_666 ?
C1 C2 C3 C4 179.79(17) . . . . ?
S1 C2 C3 C4 -0.04(19) . . . . ?
C1 C3 C4 C5 179.49(17) 2_666 . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 C6 -179.06(17) . . . . ?
C3 C4 C5 S1 1.8(2) . . . . ?
C2 S1 C5 C4 -1.50(16) . . . . ?
C2 S1 C5 C6 179.28(14) . . . . ?
C1 C3' S1' C5' -178.85(16) 2_666 . . . ?
C2' C3' S1' C5' 4.1(4) . . . . ?
C3' C1 C2' C3' 0.7(3) 2_666 . . . ?
C16 C1 C2' C3' -176.10(15) . . . . ?
C3' C1 C2' C4' 174.6(11) 2_666 . . . ?
C16 C1 C2' C4' -2.2(12) . . . . ?
C1 C3' C2' C1 -0.8(3) 2_666 . . . ?
S1' C3' C2' C1 176.0(3) . . . . ?
C1 C3' C2' C4' -176.9(7) 2_666 . . . ?
S1' C3' C2' C4' -0.1(8) . . . . ?
C1 C2' C4' C5' 179.4(5) . . . . ?
C3' C2' C4' C5' -5.8(14) . . . . ?
C2' C4' C5' C6' -178.2(6) . . . . ?
C2' C4' C5' S1' 9.3(16) . . . . ?
C3' S1' C5' C4' -6.9(9) . . . . ?
C3' S1' C5' C6' 179.26(17) . . . . ?
C4 C5 C6 C7 -175.0(2) . . . . ?
S1 C5 C6 C7 4.1(3) . . . . ?
C4 C5 C6 S2 4.9(3) . . . . ?
S1 C5 C6 S2 -176.03(8) . . . . ?
C7 C6 S2 C15 0.08(19) . . . . ?
C5 C6 S2 C15 -179.81(19) . . . . ?
C5 C6 C7 C8 -179.3(2) . . . . ?
S2 C6 C7 C8 0.8(3) . . . . ?
C6 C7 C8 C9 -179.6(4) . . . . ?
C6 C7 C8 C15 -1.6(4) . . . . ?
C7 C8 C9 C10 179.4(4) . . . . ?
C15 C8 C9 C10 1.5(7) . . . . ?
C8 C9 C10 C13 -2.4(8) . . . . ?
C8 C9 C10 S3 178.6(4) . . . . ?
C9 C10 S3 C11 179.1(7) . . . . ?
C13 C10 S3 C11 0.0(6) . . . . ?
C10 S3 C11 C12 -1.2(9) . . . . ?
S3 C11 C12 C13 2.1(11) . . . . ?
C9 C10 C13 C14 1.2(9) . . . . ?
S3 C10 C13 C14 -179.6(4) . . . . ?
C9 C10 C13 C12 -178.0(5) . . . . ?
S3 C10 C13 C12 1.1(6) . . . . ?
C11 C12 C13 C14 178.7(8) . . . . ?
C11 C12 C13 C10 -2.1(9) . . . . ?
C10 C13 C14 C15 0.8(7) . . . . ?
C12 C13 C14 C15 179.9(5) . . . . ?
C13 C14 C15 C8 -1.7(6) . . . . ?
C13 C14 C15 S2 179.2(4) . . . . ?
C9 C8 C15 C14 0.5(6) . . . . ?
C7 C8 C15 C14 -177.7(3) . . . . ?
C9 C8 C15 S2 179.8(3) . . . . ?
C7 C8 C15 S2 1.6(4) . . . . ?
C6 S2 C15 C14 178.3(3) . . . . ?
C6 S2 C15 C8 -1.0(3) . . . . ?
C4' C5' C6' C7' -168.5(17) . . . . ?
S1' C5' C6' C7' 3.7(15) . . . . ?
C4' C5' C6' S2' 10.8(11) . . . . ?
S1' C5' C6' S2' -176.9(4) . . . . ?
C7' C6' S2' C15' -2(2) . . . . ?
C5' C6' S2' C15' 179(2) . . . . ?
C5' C6' C7' C8' 176(3) . . . . ?
S2' C6' C7' C8' -4(3) . . . . ?
C6' C7' C8' C9' 180(5) . . . . ?
C6' C7' C8' C15' 9(6) . . . . ?
C15' C8' C9' C10' -5(9) . . . . ?
C7' C8' C9' C10' -175(7) . . . . ?
C8' C9' C10' C13' -4(12) . . . . ?
C8' C9' C10' S3' -180(7) . . . . ?
C9' C10' S3' C11' -175(11) . . . . ?
C13' C10' S3' C11' 9(9) . . . . ?
C10' S3' C11' C12' -12(12) . . . . ?
S3' C11' C12' C13' 10(14) . . . . ?
C9' C10' C13' C14' 5(13) . . . . ?
S3' C10' C13' C14' -179(7) . . . . ?
C9' C10' C13' C12' 178(8) . . . . ?
S3' C10' C13' C12' -5(9) . . . . ?
C11' C12' C13' C14' 169(12) . . . . ?
C11' C12' C13' C10' -3(12) . . . . ?
C10' C13' C14' C15' 3(12) . . . . ?
C12' C13' C14' C15' -168(7) . . . . ?
C13' C14' C15' C8' -12(10) . . . . ?
C13' C14' C15' S2' -174(6) . . . . ?
C9' C8' C15' C14' 13(9) . . . . ?
C7' C8' C15' C14' -175(5) . . . . ?
C9' C8' C15' S2' 179(4) . . . . ?
C7' C8' C15' S2' -10(6) . . . . ?
C6' S2' C15' C14' 171(6) . . . . ?
C6' S2' C15' C8' 7(4) . . . . ?
C17 Si1 C18 C19 54.2(9) . . . . ?
C26 Si1 C18 C19 172.1(9) . . . . ?
C22 Si1 C18 C19 -65.4(9) . . . . ?
Si1 C18 C19 C20 172.0(9) . . . . ?
C18 C19 C20 C21 -172.1(11) . . . . ?
C17 Si1 C18' C19' 56.2(12) . . . . ?
C26 Si1 C18' C19' 174.1(12) . . . . ?
C22 Si1 C18' C19' -63.5(12) . . . . ?
Si1 C18' C19' C20' -179.8(12) . . . . ?
C18' C19' C20' C21' -74.6(19) . . . . ?
C17 Si1 C22 C23 62.74(14) . . . . ?
C26 Si1 C22 C23 -54.73(14) . . . . ?
C18 Si1 C22 C23 -177.15(12) . . . . ?
C18' Si1 C22 C23 -177.15(12) . . . . ?
Si1 C22 C23 C24 179.88(13) . . . . ?
C22 C23 C24 C25 178.87(16) . . . . ?
C17 Si1 C26 C27 -178.02(12) . . . . ?
C22 Si1 C26 C27 -59.78(15) . . . . ?
C18 Si1 C26 C27 62.89(15) . . . . ?
C18' Si1 C26 C27 62.89(15) . . . . ?
Si1 C26 C27 C28 173.39(12) . . . . ?
C26 C27 C28 C29 174.10(16) . . . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_x15193
_database_code_depnum_ccdc_archive 'CCDC 1833616'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2014). 
# CIFFIX: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2019-06-13 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           'SHELXL-2014/7 and CIFFIX'

_shelx_SHELXL_version_number     2014/7

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H74 S6 Si2'
_chemical_formula_sum            'C62 H74 S6 Si2'
_chemical_formula_weight         1067.75

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'
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                   8.1244(3)
_cell_length_b                   11.8274(5)
_cell_length_c                   16.6285(8)
_cell_angle_alpha                70.294(3)
_cell_angle_beta                 75.906(2)
_cell_angle_gamma                82.317(2)
_cell_volume                     1456.65(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9139
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      68.45

_exptl_crystal_description       tablet
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.841
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_T_max  0.864
_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            19017
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.889
_diffrn_reflns_theta_max         68.313
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.974

_reflns_number_total             5158
_reflns_number_gt                4254
_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-2014/7 (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)+(0.0659P)²+1.1793P] 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         5158
_refine_ls_number_parameters     449
_refine_ls_number_restraints     421
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.006
_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 0.44641(10) 0.67291(6) 0.79972(5) 0.0378(2) Uani 1 1 d D . . . .
C1 C 0.4799(3) 0.5420(2) 0.57340(15) 0.0271(5) Uani 1 1 d . . . . .
C2 C 0.3601(17) 0.5658(19) 0.5267(10) 0.0229(9) Uani 0.668(2) 1 d D U P A 1
C3 C 0.3680(7) 0.5291(7) 0.4532(5) 0.0250(5) Uani 0.668(2) 1 d D U P A 1
C4 C 0.2210(6) 0.5695(4) 0.4192(4) 0.0271(11) Uani 0.668(2) 1 d D U P A 1
H4 H 0.2037 0.5513 0.3705 0.033 Uiso 0.668(2) 1 calc R U P A 1
C5 C 0.1061(16) 0.636(2) 0.4605(12) 0.0226(9) Uani 0.668(2) 1 d D U P A 1
S1 S 0.16902(12) 0.64915(10) 0.54952(7) 0.0238(3) Uani 0.668(2) 1 d D U P A 1
C3' C 0.3879(14) 0.5220(14) 0.4481(10) 0.0238(3) Uani 0.332(2) 1 d D U P A 2
C2' C 0.344(4) 0.571(4) 0.518(2) 0.0229(9) Uani 0.332(2) 1 d D U P A 2
C4' C 0.1803(10) 0.6322(8) 0.5220(6) 0.0226(9) Uani 0.332(2) 1 d D U P A 2
H4' H 0.1283 0.6686 0.5656 0.027 Uiso 0.332(2) 1 calc R U P A 2
C5' C 0.106(4) 0.633(5) 0.456(3) 0.0271(11) Uani 0.332(2) 1 d D U P A 2
S1' S 0.2322(3) 0.5634(2) 0.38524(17) 0.0250(5) Uani 0.332(2) 1 d D U P A 2
C6 C -0.0572(18) 0.691(2) 0.4403(11) 0.0248(5) Uani 0.8538(17) 1 d D U P A 1
C7 C -0.1767(4) 0.7515(3) 0.4851(2) 0.0272(7) Uani 0.8538(17) 1 d D U P A 1
H7 H -0.1635 0.7644 0.5365 0.033 Uiso 0.8538(17) 1 calc R U P A 1
C8 C -0.3239(6) 0.7941(4) 0.4493(3) 0.0244(8) Uani 0.8538(17) 1 d D U P A 1
C9 C -0.3090(5) 0.7658(6) 0.3714(3) 0.0265(6) Uani 0.8538(17) 1 d D U P A 1
S2 S -0.11649(8) 0.68607(7) 0.34731(5) 0.0281(2) Uani 0.8538(17) 1 d D U P A 1
C10 C -0.4367(5) 0.7961(7) 0.3243(4) 0.0297(6) Uani 0.8538(17) 1 d D U P A 1
H10 H -0.4255 0.7737 0.2733 0.036 Uiso 0.8538(17) 1 calc R U P A 1
C11 C -0.5815(9) 0.8601(13) 0.3541(6) 0.0290(6) Uani 0.8538(17) 1 d D U P A 1
C12 C -0.7313(13) 0.9001(12) 0.3197(6) 0.0382(12) Uani 0.8538(17) 1 d D U P A 1
H12 H -0.7458 0.8866 0.2687 0.046 Uiso 0.8538(17) 1 calc R U P A 1
C13 C -0.8494(5) 0.9580(5) 0.3652(4) 0.0377(9) Uani 0.8538(17) 1 d D U P A 1
H13 H -0.9555 0.9896 0.3500 0.045 Uiso 0.8538(17) 1 calc R U P A 1
S3 S -0.78783(10) 0.96924(12) 0.45536(7) 0.0374(3) Uani 0.8538(17) 1 d D U P A
1
C14 C -0.5935(10) 0.8921(13) 0.4302(6) 0.0293(7) Uani 0.8538(17) 1 d D U P A 1
C15 C -0.4689(9) 0.8585(9) 0.4793(6) 0.0282(10) Uani 0.8538(17) 1 d D U P A 1
H15 H -0.4818 0.8786 0.5313 0.034 Uiso 0.8538(17) 1 calc R U P A 1
C6' C -0.050(11) 0.690(14) 0.443(6) 0.0248(5) Uani 0.1462(17) 1 d D U P A 2
C7' C -0.1275(18) 0.7047(17) 0.3768(10) 0.0281(2) Uani 0.1462(17) 1 d D U P A 2
H7' H -0.0775 0.6759 0.3290 0.034 Uiso 0.1462(17) 1 calc R U P A 2
C8' C -0.292(3) 0.767(4) 0.385(2) 0.0265(6) Uani 0.1462(17) 1 d D U P A 2
C9' C -0.324(3) 0.815(3) 0.4552(19) 0.0244(8) Uani 0.1462(17) 1 d D U P A 2
S2' S -0.1723(7) 0.7563(5) 0.5195(4) 0.0272(7) Uani 0.1462(17) 1 d D U P A 2
C10' C -0.476(5) 0.874(7) 0.481(3) 0.0282(10) Uani 0.1462(17) 1 d D U P A 2
H10' H -0.4944 0.9024 0.5297 0.034 Uiso 0.1462(17) 1 calc R U P A 2
C11' C -0.601(6) 0.891(8) 0.433(4) 0.0293(7) Uani 0.1462(17) 1 d D U P A 2
C12' C -0.755(3) 0.965(3) 0.4389(19) 0.0374(3) Uani 0.1462(17) 1 d D U P A 2
H12' H -0.7924 1.0046 0.4819 0.045 Uiso 0.1462(17) 1 calc R U P A 2
C13' C -0.840(3) 0.974(4) 0.378(2) 0.0377(9) Uani 0.1462(17) 1 d D U P A 2
H13' H -0.9503 1.0125 0.3767 0.045 Uiso 0.1462(17) 1 calc R U P A 2
S3' S -0.729(2) 0.9062(19) 0.3006(10) 0.0382(12) Uani 0.1462(17) 1 d D U P A 2
C14' C -0.563(6) 0.857(8) 0.356(4) 0.0290(6) Uani 0.1462(17) 1 d D U P A 2
C15' C -0.411(4) 0.795(5) 0.332(2) 0.0297(6) Uani 0.1462(17) 1 d D U P A 2
H15' H -0.3887 0.7722 0.2806 0.036 Uiso 0.1462(17) 1 calc R U P A 2
C16 C 0.4653(3) 0.5858(2) 0.64530(17) 0.0343(6) Uani 1 1 d . . . . .
C17 C 0.4585(4) 0.6231(2) 0.70486(18) 0.0398(6) Uani 1 1 d . . . . .
C18 C 0.659(2) 0.6369(10) 0.8343(9) 0.053(2) Uani 0.668(2) 1 d D . P A 1
H18 H 0.6491 0.6633 0.8865 0.063 Uiso 0.668(2) 1 calc R U P A 1
C19 C 0.7997(18) 0.7032(9) 0.7625(15) 0.102(4) Uani 0.668(2) 1 d D . P A 1
H19A H 0.9071 0.6833 0.7824 0.153 Uiso 0.668(2) 1 calc R U P A 1
H19B H 0.7727 0.7901 0.7482 0.153 Uiso 0.668(2) 1 calc R U P A 1
H19C H 0.8103 0.6792 0.7104 0.153 Uiso 0.668(2) 1 calc R U P A 1
C20 C 0.7061(10) 0.5024(6) 0.8597(4) 0.077(2) Uani 0.668(2) 1 d D . P A 1
H20A H 0.7231 0.4757 0.8084 0.116 Uiso 0.668(2) 1 calc R U P A 1
H20B H 0.6144 0.4590 0.9054 0.116 Uiso 0.668(2) 1 calc R U P A 1
H20C H 0.8113 0.4860 0.8816 0.116 Uiso 0.668(2) 1 calc R U P A 1
C18' C 0.669(5) 0.641(2) 0.817(2) 0.053(2) Uani 0.332(2) 1 d D . P A 2
H18' H 0.6591 0.6431 0.8777 0.063 Uiso 0.332(2) 1 calc R U P A 2
C19' C 0.781(4) 0.743(2) 0.759(4) 0.102(4) Uani 0.332(2) 1 d D . P A 2
H19D H 0.7196 0.8203 0.7596 0.153 Uiso 0.332(2) 1 calc R U P A 2
H19E H 0.8844 0.7358 0.7816 0.153 Uiso 0.332(2) 1 calc R U P A 2
H19F H 0.8118 0.7396 0.6995 0.153 Uiso 0.332(2) 1 calc R U P A 2
C20' C 0.766(2) 0.5217(14) 0.8160(9) 0.077(2) Uani 0.332(2) 1 d D . P A 2
H20D H 0.6943 0.4552 0.8532 0.116 Uiso 0.332(2) 1 calc R U P A 2
H20E H 0.7968 0.5186 0.7560 0.116 Uiso 0.332(2) 1 calc R U P A 2
H20F H 0.8694 0.5148 0.8382 0.116 Uiso 0.332(2) 1 calc R U P A 2
C21 C 0.3957(3) 0.8395(2) 0.76675(17) 0.0363(6) Uani 1 1 d . . . . .
H21 H 0.4944 0.8780 0.7207 0.044 Uiso 1 1 calc R U . . .
C22 C 0.2385(4) 0.8780(3) 0.7268(2) 0.0475(7) Uani 1 1 d . . . . .
H22A H 0.1375 0.8469 0.7714 0.071 Uiso 1 1 calc R U . . .
H22B H 0.2511 0.8459 0.6783 0.071 Uiso 1 1 calc R U . . .
H22C H 0.2262 0.9660 0.7049 0.071 Uiso 1 1 calc R U . . .
C23 C 0.3790(5) 0.8877(3) 0.8436(2) 0.0544(8) Uani 1 1 d . . . . .
H23A H 0.3609 0.9755 0.8235 0.082 Uiso 1 1 calc R U . . .
H23B H 0.4832 0.8657 0.8665 0.082 Uiso 1 1 calc R U . . .
H23C H 0.2821 0.8528 0.8899 0.082 Uiso 1 1 calc R U . . .
C24 C 0.2868(11) 0.5797(5) 0.8892(7) 0.0519(18) Uani 0.668(2) 1 d D U P A 1
H24A H 0.2847 0.5956 0.9442 0.062 Uiso 0.668(2) 1 calc R U P A 1
H24B H 0.1727 0.6030 0.8754 0.062 Uiso 0.668(2) 1 calc R U P A 1
C25 C 0.3257(9) 0.4449(5) 0.9025(4) 0.0747(17) Uani 0.668(2) 1 d D U P A 1
H25A H 0.3450 0.4322 0.8450 0.090 Uiso 0.668(2) 1 calc R U P A 1
H25B H 0.4332 0.4208 0.9234 0.090 Uiso 0.668(2) 1 calc R U P A 1
C26 C 0.1931(7) 0.3633(4) 0.9646(3) 0.0565(13) Uani 0.668(2) 1 d D U P A 1
H26A H 0.0885 0.3789 0.9412 0.068 Uiso 0.668(2) 1 calc R U P A 1
H26B H 0.1650 0.3790 1.0214 0.068 Uiso 0.668(2) 1 calc R U P A 1
C27 C 0.2596(12) 0.2297(6) 0.9781(6) 0.066(2) Uani 0.668(2) 1 d D U P A 1
H27A H 0.2798 0.2137 0.9217 0.079 Uiso 0.668(2) 1 calc R U P A 1
H27B H 0.3699 0.2174 0.9961 0.079 Uiso 0.668(2) 1 calc R U P A 1
C28 C 0.1378(7) 0.1398(5) 1.0463(3) 0.0546(12) Uani 0.668(2) 1 d D U P A 1
H28A H 0.0286 0.1508 1.0274 0.065 Uiso 0.668(2) 1 calc R U P A 1
H28B H 0.1150 0.1575 1.1023 0.065 Uiso 0.668(2) 1 calc R U P A 1
C29 C 0.2035(9) 0.0090(6) 1.0620(4) 0.0561(14) Uani 0.668(2) 1 d D U P A 1
H29A H 0.2443 -0.0040 1.0044 0.067 Uiso 0.668(2) 1 calc R U P A 1
H29B H 0.3030 -0.0039 1.0892 0.067 Uiso 0.668(2) 1 calc R U P A 1
C30 C 0.0816(7) -0.0843(4) 1.1175(3) 0.0556(12) Uani 0.668(2) 1 d D U P A 1
H30A H -0.0197 -0.0709 1.0915 0.067 Uiso 0.668(2) 1 calc R U P A 1
H30B H 0.0438 -0.0743 1.1761 0.067 Uiso 0.668(2) 1 calc R U P A 1
C31 C 0.1523(8) -0.2105(5) 1.1278(4) 0.0682(15) Uani 0.668(2) 1 d D U P A 1
H31A H 0.1936 -0.2206 1.0700 0.102 Uiso 0.668(2) 1 calc R U P A 1
H31B H 0.0631 -0.2664 1.1619 0.102 Uiso 0.668(2) 1 calc R U P A 1
H31C H 0.2465 -0.2270 1.1581 0.102 Uiso 0.668(2) 1 calc R U P A 1
C24' C 0.253(2) 0.6065(12) 0.8862(16) 0.0519(18) Uani 0.332(2) 1 d D U P A 2
H24C H 0.2441 0.6417 0.9334 0.062 Uiso 0.332(2) 1 calc R U P A 2
H24D H 0.1538 0.6420 0.8591 0.062 Uiso 0.332(2) 1 calc R U P A 2
C25' C 0.2172(15) 0.4735(9) 0.9330(7) 0.063(3) Uani 0.332(2) 1 d D U P A 2
H25C H 0.3043 0.4358 0.9680 0.075 Uiso 0.332(2) 1 calc R U P A 2
H25D H 0.1052 0.4680 0.9739 0.075 Uiso 0.332(2) 1 calc R U P A 2
C26' C 0.2176(16) 0.405(1) 0.8736(8) 0.074(3) Uani 0.332(2) 1 d D U P A 2
H26C H 0.3353 0.3976 0.8404 0.089 Uiso 0.332(2) 1 calc R U P A 2
H26D H 0.1472 0.4512 0.8310 0.089 Uiso 0.332(2) 1 calc R U P A 2
C27' C 0.1501(17) 0.277(1) 0.9198(10) 0.088(4) Uani 0.332(2) 1 d D U P A 2
H27C H 0.0308 0.2852 0.9509 0.106 Uiso 0.332(2) 1 calc R U P A 2
H27D H 0.1494 0.2406 0.8743 0.106 Uiso 0.332(2) 1 calc R U P A 2
C28' C 0.249(2) 0.1905(11) 0.9849(14) 0.072(5) Uani 0.332(2) 1 d D U P A 2
H28C H 0.2380 0.2222 1.0341 0.087 Uiso 0.332(2) 1 calc R U P A 2
H28D H 0.3708 0.1899 0.9558 0.087 Uiso 0.332(2) 1 calc R U P A 2
C29' C 0.1955(16) 0.0602(10) 1.0227(9) 0.057(3) Uani 0.332(2) 1 d D U P A 2
H29C H 0.0849 0.0578 1.0644 0.069 Uiso 0.332(2) 1 calc R U P A 2
H29D H 0.1781 0.0351 0.9745 0.069 Uiso 0.332(2) 1 calc R U P A 2
C30' C 0.3192(15) -0.0301(9) 1.0689(7) 0.064(3) Uani 0.332(2) 1 d D U P A 2
H30C H 0.4283 -0.0318 1.0267 0.077 Uiso 0.332(2) 1 calc R U P A 2
H30D H 0.3411 -0.0038 1.1158 0.077 Uiso 0.332(2) 1 calc R U P A 2
C31' C 0.2570(16) -0.1534(9) 1.1078(7) 0.065(3) Uani 0.332(2) 1 d D U P A 2
H31D H 0.3421 -0.2080 1.1368 0.097 Uiso 0.332(2) 1 calc R U P A 2
H31E H 0.1503 -0.1529 1.1507 0.097 Uiso 0.332(2) 1 calc R U P A 2
H31F H 0.2376 -0.1808 1.0616 0.097 Uiso 0.332(2) 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 C17 1.838(3) . ?
Si1 C24 1.857(6) . ?
Si1 C18' 1.87(4) . ?
Si1 C21 1.875(3) . ?
Si1 C18 1.901(19) . ?
Si1 C24' 1.906(14) . ?
C1 C3' 1.278(10) 2_666 ?
C1 C2 1.334(8) . ?
C1 C16 1.429(3) . ?
C1 C3 1.462(5) 2_666 ?
C1 C2' 1.535(17) . ?
C2 C3 1.412(7) . ?
C2 S1 1.755(9) . ?
C3 C4 1.404(8) . ?
C3 C1 1.462(5) 2_666 ?
C4 C5 1.348(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.462(8) . ?
C5 S1 1.738(13) . ?
C3' C1 1.278(10) 2_666 ?
C3' C2' 1.421(13) . ?
C3' S1' 1.751(13) . ?
C2' C4' 1.425(18) . ?
C4' C5' 1.36(2) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.39(2) . ?
C5' S1' 1.73(3) . ?
C6 C7 1.351(5) . ?
C6 S2 1.750(4) . ?
C7 C8 1.421(4) . ?
C7 H7 0.9500 . ?
C8 C15 1.395(4) . ?
C8 C9 1.418(4) . ?
C9 C10 1.387(4) . ?
C9 S2 1.747(3) . ?
C10 C11 1.391(4) . ?
C10 H10 0.9500 . ?
C11 C14 1.416(4) . ?
C11 C12 1.427(8) . ?
C12 C13 1.334(9) . ?
C12 H12 0.9500 . ?
C13 S3 1.742(4) . ?
C13 H13 0.9500 . ?
S3 C14 1.747(4) . ?
C14 C15 1.389(4) . ?
C15 H15 0.9500 . ?
C6' C7' 1.350(11) . ?
C6' S2' 1.750(12) . ?
C7' C8' 1.434(10) . ?
C7' H7' 0.9500 . ?
C8' C15' 1.396(10) . ?
C8' C9' 1.420(9) . ?
C9' C10' 1.385(10) . ?
C9' S2' 1.747(10) . ?
C10' C11' 1.390(11) . ?
C10' H10' 0.9500 . ?
C11' C14' 1.418(9) . ?
C11' C12' 1.430(13) . ?
C12' C13' 1.332(13) . ?
C12' H12' 0.9500 . ?
C13' S3' 1.745(11) . ?
C13' H13' 0.9500 . ?
S3' C14' 1.748(10) . ?
C14' C15' 1.394(10) . ?
C15' H15' 0.9500 . ?
C16 C17 1.201(4) . ?
C18 C19 1.514(10) . ?
C18 C20 1.522(9) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18' C19' 1.516(16) . ?
C18' C20' 1.528(16) . ?
C18' H18' 1.0000 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21 C22 1.528(4) . ?
C21 C23 1.538(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.534(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.491(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.559(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.523(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.524(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.487(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.494(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C24' C25' 1.533(13) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26' 1.472(13) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' C27' 1.554(13) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' C28' 1.524(15) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28' C29' 1.533(14) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' C30' 1.509(14) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' C31' 1.484(12) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
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
C17 Si1 C24 105.5(4) . . ?
C17 Si1 C18' 102.6(11) . . ?
C17 Si1 C21 108.11(12) . . ?
C24 Si1 C21 115.9(2) . . ?
C18' Si1 C21 109.2(8) . . ?
C17 Si1 C18 109.5(4) . . ?
C24 Si1 C18 107.8(5) . . ?
C21 Si1 C18 109.9(4) . . ?
C17 Si1 C24' 107.9(9) . . ?
C18' Si1 C24' 123.9(13) . . ?
C21 Si1 C24' 104.5(5) . . ?
C3' C1 C16 119.7(7) 2_666 . ?
C2 C1 C16 122.5(4) . . ?
C2 C1 C3 117.2(3) . 2_666 ?
C16 C1 C3 120.4(3) . 2_666 ?
C3' C1 C2' 117.5(6) 2_666 . ?
C16 C1 C2' 122.8(7) . . ?
C1 C2 C3 125.7(8) . . ?
C1 C2 S1 123.4(6) . . ?
C3 C2 S1 111.0(6) . . ?
C4 C3 C2 111.1(5) . . ?
C4 C3 C1 131.7(6) . 2_666 ?
C2 C3 C1 117.2(7) . 2_666 ?
C5 C4 C3 115.2(7) . . ?
C5 C4 H4 122.4 . . ?
C3 C4 H4 122.4 . . ?
C4 C5 C6 128.2(11) . . ?
C4 C5 S1 111.9(5) . . ?
C6 C5 S1 119.9(8) . . ?
C5 S1 C2 90.8(4) . . ?
C1 C3' C2' 129.3(14) 2_666 . ?
C1 C3' S1' 119.8(10) 2_666 . ?
C2' C3' S1' 110.9(10) . . ?
C3' C2' C4' 111.5(13) . . ?
C3' C2' C1 113.2(15) . . ?
C4' C2' C1 135.2(13) . . ?
C5' C4' C2' 113.0(12) . . ?
C5' C4' H4' 123.5 . . ?
C2' C4' H4' 123.5 . . ?
C4' C5' C6' 125(2) . . ?
C4' C5' S1' 113.3(10) . . ?
C6' C5' S1' 121.7(18) . . ?
C5' S1' C3' 91.1(7) . . ?
C7 C6 C5 128.0(7) . . ?
C7 C6 S2 111.7(2) . . ?
C5 C6 S2 120.3(6) . . ?
C6 C7 C8 114.8(4) . . ?
C6 C7 H7 122.6 . . ?
C8 C7 H7 122.6 . . ?
C15 C8 C9 119.7(3) . . ?
C15 C8 C7 129.2(3) . . ?
C9 C8 C7 111.1(3) . . ?
C10 C9 C8 122.6(3) . . ?
C10 C9 S2 126.4(3) . . ?
C8 C9 S2 111.0(2) . . ?
C9 S2 C6 91.31(15) . . ?
C9 C10 C11 117.8(3) . . ?
C9 C10 H10 121.1 . . ?
C11 C10 H10 121.1 . . ?
C10 C11 C14 119.5(3) . . ?
C10 C11 C12 129.4(4) . . ?
C14 C11 C12 111.0(4) . . ?
C13 C12 C11 114.4(5) . . ?
C13 C12 H12 122.8 . . ?
C11 C12 H12 122.8 . . ?
C12 C13 S3 112.7(4) . . ?
C12 C13 H13 123.7 . . ?
S3 C13 H13 123.7 . . ?
C13 S3 C14 90.97(18) . . ?
C15 C14 C11 122.9(3) . . ?
C15 C14 S3 126.0(3) . . ?
C11 C14 S3 111.0(3) . . ?
C14 C15 C8 117.4(3) . . ?
C14 C15 H15 121.3 . . ?
C8 C15 H15 121.3 . . ?
C7' C6' C5' 129.3(16) . . ?
C7' C6' S2' 111.8(8) . . ?
C5' C6' S2' 119.0(16) . . ?
C6' C7' C8' 114.4(10) . . ?
C6' C7' H7' 122.8 . . ?
C8' C7' H7' 122.8 . . ?
C15' C8' C9' 117.9(11) . . ?
C15' C8' C7' 131.1(12) . . ?
C9' C8' C7' 110.7(10) . . ?
C10' C9' C8' 123.4(12) . . ?
C10' C9' S2' 124.2(13) . . ?
C8' C9' S2' 110.6(9) . . ?
C9' S2' C6' 91.4(7) . . ?
C9' C10' C11' 118.0(12) . . ?
C9' C10' H10' 121.0 . . ?
C11' C10' H10' 121.0 . . ?
C10' C11' C14' 119.0(14) . . ?
C10' C11' C12' 127(2) . . ?
C14' C11' C12' 111.8(13) . . ?
C13' C12' C11' 113.5(11) . . ?
C13' C12' H12' 123.3 . . ?
C11' C12' H12' 123.3 . . ?
C12' C13' S3' 112.9(9) . . ?
C12' C13' H13' 123.6 . . ?
S3' C13' H13' 123.6 . . ?
C13' S3' C14' 91.2(7) . . ?
C15' C14' C11' 122.4(11) . . ?
C15' C14' S3' 127.5(12) . . ?
C11' C14' S3' 110.1(9) . . ?
C14' C15' C8' 118.5(11) . . ?
C14' C15' H15' 120.7 . . ?
C8' C15' H15' 120.7 . . ?
C17 C16 C1 177.9(3) . . ?
C16 C17 Si1 177.2(2) . . ?
C19 C18 C20 109.2(8) . . ?
C19 C18 Si1 111.4(10) . . ?
C20 C18 Si1 111.4(11) . . ?
C19 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
Si1 C18 H18 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19' C18' C20' 108.9(18) . . ?
C19' C18' Si1 112(2) . . ?
C20' C18' Si1 121(2) . . ?
C19' C18' H18' 104.4 . . ?
C20' C18' H18' 104.4 . . ?
Si1 C18' H18' 104.4 . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18' C20' H20D 109.5 . . ?
C18' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C22 C21 C23 110.7(2) . . ?
C22 C21 Si1 113.39(18) . . ?
C23 C21 Si1 111.27(19) . . ?
C22 C21 H21 107.1 . . ?
C23 C21 H21 107.1 . . ?
Si1 C21 H21 107.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 Si1 112.1(5) . . ?
C25 C24 H24A 109.2 . . ?
Si1 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
Si1 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 116.2(6) . . ?
C26 C25 H25A 108.2 . . ?
C24 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
C24 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 C27 109.7(5) . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 113.4(6) . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 C29 113.9(5) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 116.8(5) . . ?
C30 C29 H29A 108.1 . . ?
C28 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
C28 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 C31 114.1(5) . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25' C24' Si1 128.0(12) . . ?
C25' C24' H24C 105.3 . . ?
Si1 C24' H24C 105.3 . . ?
C25' C24' H24D 105.3 . . ?
Si1 C24' H24D 105.3 . . ?
H24C C24' H24D 106.0 . . ?
C26' C25' C24' 114.0(13) . . ?
C26' C25' H25C 108.8 . . ?
C24' C25' H25C 108.8 . . ?
C26' C25' H25D 108.8 . . ?
C24' C25' H25D 108.8 . . ?
H25C C25' H25D 107.7 . . ?
C25' C26' C27' 114.6(10) . . ?
C25' C26' H26C 108.6 . . ?
C27' C26' H26C 108.6 . . ?
C25' C26' H26D 108.6 . . ?
C27' C26' H26D 108.6 . . ?
H26C C26' H26D 107.6 . . ?
C28' C27' C26' 116.1(10) . . ?
C28' C27' H27C 108.3 . . ?
C26' C27' H27C 108.3 . . ?
C28' C27' H27D 108.3 . . ?
C26' C27' H27D 108.3 . . ?
H27C C27' H27D 107.4 . . ?
C27' C28' C29' 116.2(11) . . ?
C27' C28' H28C 108.2 . . ?
C29' C28' H28C 108.2 . . ?
C27' C28' H28D 108.2 . . ?
C29' C28' H28D 108.2 . . ?
H28C C28' H28D 107.4 . . ?
C30' C29' C28' 115.5(10) . . ?
C30' C29' H29C 108.4 . . ?
C28' C29' H29C 108.4 . . ?
C30' C29' H29D 108.4 . . ?
C28' C29' H29D 108.4 . . ?
H29C C29' H29D 107.5 . . ?
C31' C30' C29' 113.1(9) . . ?
C31' C30' H30C 109.0 . . ?
C29' C30' H30C 109.0 . . ?
C31' C30' H30D 109.0 . . ?
C29' C30' H30D 109.0 . . ?
H30C C30' H30D 107.8 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C30' 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
C16 C1 C2 C3 177.8(14) . . . . ?
C3 C1 C2 C3 -1(3) 2_666 . . . ?
C16 C1 C2 S1 -2(2) . . . . ?
C3 C1 C2 S1 179.7(12) 2_666 . . . ?
C1 C2 C3 C4 -179.8(17) . . . . ?
S1 C2 C3 C4 0.0(17) . . . . ?
C1 C2 C3 C1 1(3) . . . 2_666 ?
S1 C2 C3 C1 -179.7(8) . . . 2_666 ?
C2 C3 C4 C5 1.5(18) . . . . ?
C1 C3 C4 C5 -178.9(14) 2_666 . . . ?
C3 C4 C5 C6 179(2) . . . . ?
C3 C4 C5 S1 -2(2) . . . . ?
C4 C5 S1 C2 1.9(18) . . . . ?
C6 C5 S1 C2 -180(2) . . . . ?
C1 C2 S1 C5 179(2) . . . . ?
C3 C2 S1 C5 -1.0(17) . . . . ?
C1 C3' C2' C4' -177.1(19) 2_666 . . . ?
S1' C3' C2' C4' 4(4) . . . . ?
C1 C3' C2' C1 1(5) 2_666 . . . ?
S1' C3' C2' C1 -177(2) . . . . ?
C3' C1 C2' C3' -1(4) 2_666 . . . ?
C16 C1 C2' C3' 178(2) . . . . ?
C3' C1 C2' C4' 177(4) 2_666 . . . ?
C16 C1 C2' C4' -5(6) . . . . ?
C3' C2' C4' C5' -2(5) . . . . ?
C1 C2' C4' C5' -180(5) . . . . ?
C2' C4' C5' C6' -178(10) . . . . ?
C2' C4' C5' S1' -2(5) . . . . ?
C4' C5' S1' C3' 3(4) . . . . ?
C1 C3' S1' C5' 177(2) 2_666 . . . ?
C2' C3' S1' C5' -4(3) . . . . ?
C4 C5 C6 C7 175(2) . . . . ?
S1 C5 C6 C7 -3(4) . . . . ?
C4 C5 C6 S2 -5(4) . . . . ?
S1 C5 C6 S2 176.4(16) . . . . ?
C5 C6 C7 C8 -179(2) . . . . ?
S2 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C15 180.0(16) . . . . ?
C6 C7 C8 C9 -1.7(16) . . . . ?
C15 C8 C9 C10 -2.4(11) . . . . ?
C7 C8 C9 C10 179.1(6) . . . . ?
C15 C8 C9 S2 179.6(7) . . . . ?
C7 C8 C9 S2 1.1(7) . . . . ?
C10 C9 S2 C6 -178.2(12) . . . . ?
C8 C9 S2 C6 -0.2(12) . . . . ?
C7 C6 S2 C9 -0.7(19) . . . . ?
C5 C6 S2 C9 -180(2) . . . . ?
C8 C9 C10 C11 2.2(13) . . . . ?
S2 C9 C10 C11 179.9(9) . . . . ?
C9 C10 C11 C14 0.2(18) . . . . ?
C9 C10 C11 C12 -178.6(14) . . . . ?
C10 C11 C12 C13 178.8(13) . . . . ?
C14 C11 C12 C13 -0.1(19) . . . . ?
C11 C12 C13 S3 0.0(16) . . . . ?
C12 C13 S3 C14 0.(1) . . . . ?
C10 C11 C14 C15 -3(2) . . . . ?
C12 C11 C14 C15 176.5(14) . . . . ?
C10 C11 C14 S3 -178.9(11) . . . . ?
C12 C11 C14 S3 0.1(16) . . . . ?
C13 S3 C14 C15 -176.3(13) . . . . ?
C13 S3 C14 C11 0.0(11) . . . . ?
C11 C14 C15 C8 2.3(18) . . . . ?
S3 C14 C15 C8 178.2(10) . . . . ?
C9 C8 C15 C14 0.1(13) . . . . ?
C7 C8 C15 C14 178.3(9) . . . . ?
C4' C5' C6' C7' 174(12) . . . . ?
S1' C5' C6' C7' -1(22) . . . . ?
C4' C5' C6' S2' -6(18) . . . . ?
S1' C5' C6' S2' 179(7) . . . . ?
C5' C6' C7' C8' 179(13) . . . . ?
S2' C6' C7' C8' -1(14) . . . . ?
C6' C7' C8' C15' -178(10) . . . . ?
C6' C7' C8' C9' 8(10) . . . . ?
C15' C8' C9' C10' 8(7) . . . . ?
C7' C8' C9' C10' -177(5) . . . . ?
C15' C8' C9' S2' 174(4) . . . . ?
C7' C8' C9' S2' -11(5) . . . . ?
C10' C9' S2' C6' 174(8) . . . . ?
C8' C9' S2' C6' 9(7) . . . . ?
C7' C6' S2' C9' -5(11) . . . . ?
C5' C6' S2' C9' 175(13) . . . . ?
C8' C9' C10' C11' -2(9) . . . . ?
S2' C9' C10' C11' -165(5) . . . . ?
C9' C10' C11' C14' -6(11) . . . . ?
C9' C10' C11' C12' -169(7) . . . . ?
C10' C11' C12' C13' 173(7) . . . . ?
C14' C11' C12' C13' 8(9) . . . . ?
C11' C12' C13' S3' -7(6) . . . . ?
C12' C13' S3' C14' 3(5) . . . . ?
C10' C11' C14' C15' 7(12) . . . . ?
C12' C11' C14' C15' 173(8) . . . . ?
C10' C11' C14' S3' -172(7) . . . . ?
C12' C11' C14' S3' -6(9) . . . . ?
C13' S3' C14' C15' -177(8) . . . . ?
C13' S3' C14' C11' 2(7) . . . . ?
C11' C14' C15' C8' -1(12) . . . . ?
S3' C14' C15' C8' 178(6) . . . . ?
C9' C8' C15' C14' -7(8) . . . . ?
C7' C8' C15' C14' 180(6) . . . . ?
C17 Si1 C18' C19' 85(3) . . . . ?
C21 Si1 C18' C19' -30(3) . . . . ?
C24' Si1 C18' C19' -153(3) . . . . ?
C17 Si1 C18' C20' -46(2) . . . . ?
C21 Si1 C18' C20' -160.5(19) . . . . ?
C24' Si1 C18' C20' 76(3) . . . . ?
C17 Si1 C21 C22 53.1(2) . . . . ?
C24 Si1 C21 C22 -65.0(5) . . . . ?
C18' Si1 C21 C22 164.0(12) . . . . ?
C18 Si1 C21 C22 172.5(5) . . . . ?
C24' Si1 C21 C22 -61.6(10) . . . . ?
C17 Si1 C21 C23 178.6(2) . . . . ?
C24 Si1 C21 C23 60.5(5) . . . . ?
C18' Si1 C21 C23 -70.5(12) . . . . ?
C18 Si1 C21 C23 -62.0(5) . . . . ?
C24' Si1 C21 C23 63.9(10) . . . . ?
C17 Si1 C24 C25 52.1(8) . . . . ?
C21 Si1 C24 C25 171.7(6) . . . . ?
C18 Si1 C24 C25 -64.7(9) . . . . ?
Si1 C24 C25 C26 -172.2(6) . . . . ?
C24 C25 C26 C27 -174.2(8) . . . . ?
C25 C26 C27 C28 175.4(6) . . . . ?
C26 C27 C28 C29 -178.4(5) . . . . ?
C27 C28 C29 C30 -171.0(5) . . . . ?
C28 C29 C30 C31 178.1(5) . . . . ?
Si1 C24' C25' C26' -58(3) . . . . ?
C24' C25' C26' C27' -169.3(13) . . . . ?
C25' C26' C27' C28' -61.2(18) . . . . ?
C26' C27' C28' C29' -173.2(15) . . . . ?
C27' C28' C29' C30' 165.6(14) . . . . ?
C28' C29' C30' C31' 177.2(14) . . . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_k15150
_database_code_depnum_ccdc_archive 'CCDC 1922872'
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             
;
2019-06-13 deposited with the CCDC.	2019-09-30 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         'C58 H66 S6 Si2'
_chemical_formula_sum            'C58 H66 S6 Si2'
_chemical_formula_weight         1011.64

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   9.7823(4)
_cell_length_b                   10.1996(4)
_cell_length_c                   14.8851(5)
_cell_angle_alpha                93.369(2)
_cell_angle_beta                 97.824(2)
_cell_angle_gamma                110.239(2)
_cell_volume                     1371.52(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    40736
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             538
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.330
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.862
_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                   'fine-focus sealed-tube'
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'φ and ω scans at fixed χ = 55°'
_diffrn_detector_area_resol_mean 9.1
_diffrn_reflns_number            36539
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.142
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             6291
_reflns_number_gt                4699
_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       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 2006)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 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)+(0.0840P)²+3.0057P] 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         6291
_refine_ls_number_parameters     462
_refine_ls_number_restraints     835
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.2206
_refine_ls_wR_factor_gt          0.2020
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.079
_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
C1 C 0.5976(3) 0.0321(3) 0.5858(2) 0.0304(7) Uani 1 1 d . . . . .
C2 C 0.5173(3) 0.1176(3) 0.5588(2) 0.0291(6) Uani 0.594(2) 1 d D . P A 1
S1 S 0.53881(16) 0.26608(14) 0.62887(9) 0.0279(4) Uani 0.594(2) 1 d D . P A 1
C3 C 0.4210(3) 0.0850(3) 0.4747(2) 0.0282(6) Uani 0.594(2) 1 d D . P A 1
C4 C 0.3616(7) 0.1987(6) 0.4736(4) 0.0254(5) Uani 0.594(2) 1 d D . P A 1
H4 H 0.293615 0.203192 0.422911 0.031 Uiso 0.594(2) 1 calc R U P A 1
C5 C 0.4059(3) 0.2951(3) 0.54572(18) 0.0272(6) Uani 0.594(2) 1 d D . P A 1
C3' C 0.4210(3) 0.0850(3) 0.4747(2) 0.0282(6) Uani 0.406(2) 1 d D . P A 2
S1' S 0.3174(2) 0.1843(2) 0.44087(14) 0.0254(5) Uani 0.406(2) 1 d D . P A 2
C2' C 0.5173(3) 0.1176(3) 0.5588(2) 0.0291(6) Uani 0.406(2) 1 d D . P A 2
C4' C 0.496(1) 0.2454(8) 0.5964(5) 0.0279(4) Uani 0.406(2) 1 d D . P A 2
H4' H 0.545536 0.291068 0.655391 0.033 Uiso 0.406(2) 1 calc R U P A 2
C5' C 0.4059(3) 0.2951(3) 0.54572(18) 0.0272(6) Uani 0.406(2) 1 d D . P A 2
C6 C 0.3639(3) 0.4164(3) 0.56292(18) 0.0272(6) Uani 0.594(2) 1 d D . P A 1
S2 S 0.45265(17) 0.53456(16) 0.66126(10) 0.0294(4) Uani 0.594(2) 1 d D . P A 1
C7 C 0.2599(9) 0.4539(8) 0.5129(5) 0.0318(6) Uani 0.594(2) 1 d D . P A 1
H7 H 0.199791 0.400298 0.458246 0.038 Uiso 0.594(2) 1 calc R U P A 1
C8 C 0.249(3) 0.581(2) 0.5498(15) 0.0278(11) Uani 0.594(2) 1 d D U P A 1
C9 C 0.156(2) 0.6487(17) 0.5139(12) 0.0298(12) Uani 0.594(2) 1 d D . P A 1
H9 H 0.090478 0.612418 0.457649 0.036 Uiso 0.594(2) 1 calc R U P A 1
C10 C 0.163(2) 0.7716(15) 0.5634(11) 0.0306(15) Uani 0.594(2) 1 d D . P A 1
S3 S 0.06389(19) 0.87982(17) 0.53288(13) 0.0421(5) Uani 0.594(2) 1 d D . P A 1
C11 C 0.148(5) 0.994(3) 0.6283(19) 0.0446(19) Uani 0.594(2) 1 d D . P A 1
H11 H 0.122540 1.073663 0.643602 0.054 Uiso 0.594(2) 1 calc R U P A 1
C12 C 0.2545(9) 0.9623(8) 0.6809(5) 0.0410(7) Uani 0.594(2) 1 d D . P A 1
H12 H 0.317164 1.020087 0.733493 0.049 Uiso 0.594(2) 1 calc R U P A 1
C13 C 0.260(2) 0.8299(18) 0.6466(10) 0.0309(15) Uani 0.594(2) 1 d D . P A 1
C14 C 0.3578(15) 0.7644(11) 0.6815(8) 0.0298(16) Uani 0.594(2) 1 d D . P A 1
H14 H 0.425946 0.802340 0.736679 0.036 Uiso 0.594(2) 1 calc R U P A 1
C15 C 0.350(2) 0.6408(15) 0.6315(12) 0.0266(15) Uani 0.594(2) 1 d D . P A 1
C6' C 0.3639(3) 0.4164(3) 0.56292(18) 0.0272(6) Uani 0.406(2) 1 d D . P A 2
S2' S 0.2319(3) 0.4393(3) 0.47958(16) 0.0318(6) Uani 0.406(2) 1 d D . P A 2
C7' C 0.4135(11) 0.5211(10) 0.6329(6) 0.0294(4) Uani 0.406(2) 1 d D . P A 2
H7' H 0.491672 0.529695 0.680984 0.035 Uiso 0.406(2) 1 calc R U P A 2
C8' C 0.337(3) 0.617(2) 0.6271(18) 0.0266(15) Uani 0.406(2) 1 d D . P A 2
C9' C 0.361(2) 0.7360(15) 0.6863(12) 0.0266(15) Uani 0.406(2) 1 d D . P A 2
H9' H 0.427917 0.756685 0.742177 0.032 Uiso 0.406(2) 1 calc R U P A 2
C10' C 0.284(3) 0.824(3) 0.6621(16) 0.0309(15) Uani 0.406(2) 1 d D . P A 2
S3' S 0.2849(3) 0.9741(3) 0.72455(18) 0.0410(7) Uani 0.406(2) 1 d D . P A 2
C11' C 0.165(7) 1.002(4) 0.641(3) 0.0446(19) Uani 0.406(2) 1 d D . P A 2
H11' H 0.138122 1.083082 0.643809 0.054 Uiso 0.406(2) 1 calc R U P A 2
C12' C 0.1104(11) 0.8975(10) 0.5710(7) 0.0421(5) Uani 0.406(2) 1 d D . P A 2
H12' H 0.034806 0.892066 0.521973 0.051 Uiso 0.406(2) 1 calc R U P A 2
C13' C 0.182(3) 0.796(2) 0.5802(16) 0.0306(15) Uani 0.406(2) 1 d D . P A 2
C14' C 0.156(4) 0.676(3) 0.5195(18) 0.0298(12) Uani 0.406(2) 1 d D . P A 2
H14' H 0.085212 0.652561 0.464927 0.036 Uiso 0.406(2) 1 calc R U P A 2
C15' C 0.238(5) 0.591(3) 0.543(2) 0.0278(11) Uani 0.406(2) 1 d D U P A 2
C16 C 0.6907(4) 0.0585(4) 0.6722(2) 0.0419(8) Uani 1 1 d . . . . .
C17 C 0.7669(4) 0.0772(4) 0.7461(3) 0.0493(10) Uani 1 1 d . . . . .
Si1 Si 0.8674(2) 0.09359(19) 0.86139(12) 0.0333(4) Uani 0.676(3) 1 d D U P B 1
C18 C 0.8128(7) -0.0858(6) 0.8979(4) 0.0488(10) Uani 0.676(3) 1 d D U P B 1
H18A H 0.892791 -0.086956 0.946006 0.059 Uiso 0.676(3) 1 calc R U P B 1
H18B H 0.723728 -0.101514 0.926648 0.059 Uiso 0.676(3) 1 calc R U P B 1
C19 C 0.7789(7) -0.2143(6) 0.8243(4) 0.0461(12) Uani 0.676(3) 1 d D U P B 1
H19 H 0.696254 -0.213914 0.776797 0.055 Uiso 0.676(3) 1 calc R U P B 1
C20 C 0.7208(8) -0.3454(8) 0.8715(5) 0.0628(17) Uani 0.676(3) 1 d D U P B 1
H20A H 0.685077 -0.428644 0.826255 0.094 Uiso 0.676(3) 1 calc R U P B 1
H20B H 0.639336 -0.340952 0.901821 0.094 Uiso 0.676(3) 1 calc R U P B 1
H20C H 0.800269 -0.351268 0.916969 0.094 Uiso 0.676(3) 1 calc R U P B 1
C21 C 0.9003(8) -0.2108(8) 0.7782(5) 0.0632(15) Uani 0.676(3) 1 d D U P B 1
H21A H 0.990317 -0.188569 0.823305 0.095 Uiso 0.676(3) 1 calc R U P B 1
H21B H 0.915217 -0.138574 0.736127 0.095 Uiso 0.676(3) 1 calc R U P B 1
H21C H 0.877982 -0.302722 0.743850 0.095 Uiso 0.676(3) 1 calc R U P B 1
C22 C 1.0781(6) 0.1771(6) 0.8522(4) 0.0446(10) Uani 0.676(3) 1 d D U P B 1
H22A H 1.135353 0.153633 0.904827 0.053 Uiso 0.676(3) 1 calc R U P B 1
H22B H 1.094072 0.130791 0.796310 0.053 Uiso 0.676(3) 1 calc R U P B 1
C23 C 1.1406(6) 0.3297(7) 0.8496(4) 0.0565(13) Uani 0.676(3) 1 d D U P B 1
H23 H 1.122402 0.379543 0.904005 0.068 Uiso 0.676(3) 1 calc R U P B 1
C24 C 1.3152(6) 0.3625(8) 0.8555(5) 0.0588(15) Uani 0.676(3) 1 d D U P B 1
H24A H 1.366509 0.463535 0.854531 0.088 Uiso 0.676(3) 1 calc R U P B 1
H24B H 1.331991 0.310369 0.803298 0.088 Uiso 0.676(3) 1 calc R U P B 1
H24C H 1.353171 0.333483 0.912307 0.088 Uiso 0.676(3) 1 calc R U P B 1
C25 C 1.0822(9) 0.3793(8) 0.7619(5) 0.0584(18) Uani 0.676(3) 1 d D U P B 1
H25A H 1.130324 0.481437 0.764234 0.088 Uiso 0.676(3) 1 calc R U P B 1
H25B H 0.975161 0.355010 0.756568 0.088 Uiso 0.676(3) 1 calc R U P B 1
H25C H 1.104000 0.333021 0.708958 0.088 Uiso 0.676(3) 1 calc R U P B 1
C26 C 0.8340(7) 0.2195(7) 0.9454(4) 0.0588(12) Uani 0.676(3) 1 d D U P B 1
H26A H 0.911183 0.238912 0.999988 0.071 Uiso 0.676(3) 1 calc R U P B 1
H26B H 0.852281 0.308901 0.918059 0.071 Uiso 0.676(3) 1 calc R U P B 1
C27 C 0.6946(8) 0.1861(9) 0.9773(5) 0.0676(14) Uani 0.676(3) 1 d D U P B 1
H27 H 0.674990 0.088687 0.994307 0.081 Uiso 0.676(3) 1 calc R U P B 1
C28 C 0.6799(9) 0.2605(11) 1.0588(6) 0.091(3) Uani 0.676(3) 1 d D U P B 1
H28A H 0.579171 0.218010 1.071634 0.137 Uiso 0.676(3) 1 calc R U P B 1
H28B H 0.699886 0.359357 1.049750 0.137 Uiso 0.676(3) 1 calc R U P B 1
H28C H 0.750554 0.254476 1.110307 0.137 Uiso 0.676(3) 1 calc R U P B 1
C29 C 0.5621(10) 0.1656(12) 0.8989(6) 0.103(2) Uani 0.676(3) 1 d D U P B 1
H29A H 0.468983 0.129562 0.922669 0.154 Uiso 0.676(3) 1 calc R U P B 1
H29B H 0.562167 0.098249 0.849188 0.154 Uiso 0.676(3) 1 calc R U P B 1
H29C H 0.572200 0.255970 0.875957 0.154 Uiso 0.676(3) 1 calc R U P B 1
Si1' Si 0.9123(4) 0.0800(4) 0.8475(3) 0.0333(4) Uani 0.324(3) 1 d D U P B 2
C18' C 0.9411(10) -0.0860(8) 0.8446(7) 0.0388(14) Uani 0.324(3) 1 d D U P B 2
H18C H 1.021318 -0.077085 0.808681 0.047 Uiso 0.324(3) 1 calc R U P B 2
H18D H 0.980140 -0.094930 0.907912 0.047 Uiso 0.324(3) 1 calc R U P B 2
C19' C 0.8144(12) -0.2296(10) 0.8071(8) 0.0432(17) Uani 0.324(3) 1 d D U P B 2
H19' H 0.759437 -0.215579 0.748903 0.052 Uiso 0.324(3) 1 calc R U P B 2
C20' C 0.7084(12) -0.2627(13) 0.8755(7) 0.042(2) Uani 0.324(3) 1 d D U P B 2
H20D H 0.629710 -0.354137 0.855214 0.063 Uiso 0.324(3) 1 calc R U P B 2
H20E H 0.665087 -0.189631 0.879867 0.063 Uiso 0.324(3) 1 calc R U P B 2
H20F H 0.762217 -0.265766 0.935395 0.063 Uiso 0.324(3) 1 calc R U P B 2
C21' C 0.8690(13) -0.3415(12) 0.7865(8) 0.050(2) Uani 0.324(3) 1 d D U P B 2
H21D H 0.920048 -0.360324 0.842834 0.075 Uiso 0.324(3) 1 calc R U P B 2
H21E H 0.938007 -0.312861 0.743202 0.075 Uiso 0.324(3) 1 calc R U P B 2
H21F H 0.785872 -0.426858 0.759580 0.075 Uiso 0.324(3) 1 calc R U P B 2
C22' C 1.0629(12) 0.2621(11) 0.8818(7) 0.0574(17) Uani 0.324(3) 1 d D U P B 2
H22C H 1.014830 0.331707 0.890938 0.069 Uiso 0.324(3) 1 calc R U P B 2
H22D H 1.122199 0.261081 0.941037 0.069 Uiso 0.324(3) 1 calc R U P B 2
C23' C 1.1607(12) 0.3078(14) 0.8171(8) 0.0595(18) Uani 0.324(3) 1 d D U P B 2
H23' H 1.201790 0.233793 0.801514 0.071 Uiso 0.324(3) 1 calc R U P B 2
C24' C 1.2929(14) 0.4483(16) 0.8704(9) 0.068(3) Uani 0.324(3) 1 d D U P B 2
H24D H 1.366177 0.485245 0.830706 0.102 Uiso 0.324(3) 1 calc R U P B 2
H24E H 1.340401 0.424245 0.926131 0.102 Uiso 0.324(3) 1 calc R U P B 2
H24F H 1.251629 0.519655 0.886547 0.102 Uiso 0.324(3) 1 calc R U P B 2
C25' C 1.0869(19) 0.345(2) 0.7297(9) 0.064(3) Uani 0.324(3) 1 d D U P B 2
H25D H 1.144322 0.343943 0.680787 0.097 Uiso 0.324(3) 1 calc R U P B 2
H25E H 1.083035 0.439573 0.740957 0.097 Uiso 0.324(3) 1 calc R U P B 2
H25F H 0.986389 0.276700 0.711442 0.097 Uiso 0.324(3) 1 calc R U P B 2
C26' C 0.8123(12) 0.0992(13) 0.9471(7) 0.0543(14) Uani 0.324(3) 1 d D U P B 2
H26C H 0.776212 0.004574 0.967863 0.065 Uiso 0.324(3) 1 calc R U P B 2
H26D H 0.890745 0.159482 0.996812 0.065 Uiso 0.324(3) 1 calc R U P B 2
C27' C 0.6937(15) 0.1495(16) 0.9467(10) 0.0676(18) Uani 0.324(3) 1 d D U P B 2
H27' H 0.607119 0.076210 0.906879 0.081 Uiso 0.324(3) 1 calc R U P B 2
C28' C 0.6488(18) 0.157(2) 1.0373(10) 0.078(3) Uani 0.324(3) 1 d D U P B 2
H28D H 0.550014 0.162702 1.030030 0.117 Uiso 0.324(3) 1 calc R U P B 2
H28E H 0.719457 0.240562 1.075848 0.117 Uiso 0.324(3) 1 calc R U P B 2
H28F H 0.647213 0.072584 1.066110 0.117 Uiso 0.324(3) 1 calc R U P B 2
C29' C 0.7071(18) 0.2915(15) 0.9066(10) 0.072(3) Uani 0.324(3) 1 d D U P B 2
H29D H 0.611638 0.304264 0.901290 0.108 Uiso 0.324(3) 1 calc R U P B 2
H29E H 0.735954 0.289177 0.846203 0.108 Uiso 0.324(3) 1 calc R U P B 2
H29F H 0.782078 0.369800 0.947390 0.108 Uiso 0.324(3) 1 calc R U P B 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 C3 1.395(4) 2_656 ?
C1 C2 1.404(4) . ?
C1 C2' 1.404(4) . ?
C1 C16 1.423(4) . ?
C2 C3 1.407(4) . ?
C2 S1 1.720(3) . ?
S1 C5 1.783(3) . ?
C3 C4 1.466(6) . ?
C4 C5 1.328(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.452(4) . ?
C3' C2' 1.407(4) . ?
C3' S1' 1.714(3) . ?
S1' C5' 1.792(3) . ?
C2' C4' 1.479(7) . ?
C4' C5' 1.333(7) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.452(4) . ?
C6 C7 1.354(7) . ?
C6 S2 1.753(3) . ?
S2 C15 1.748(13) . ?
C7 C8 1.422(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(11) . ?
C8 C15 1.416(7) . ?
C9 C10 1.393(9) . ?
C9 H9 0.9500 . ?
C10 C13 1.413(7) . ?
C10 S3 1.744(12) . ?
S3 C11 1.696(18) . ?
C11 C12 1.360(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.436(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(9) . ?
C14 C15 1.40(1) . ?
C14 H14 0.9500 . ?
C6' C7' 1.354(8) . ?
C6' S2' 1.752(3) . ?
S2' C15' 1.745(17) . ?
C7' C8' 1.426(17) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.386(13) . ?
C8' C15' 1.417(8) . ?
C9' C10' 1.391(11) . ?
C9' H9' 0.9500 . ?
C10' C13' 1.411(8) . ?
C10' S3' 1.740(15) . ?
S3' C11' 1.69(2) . ?
C11' C12' 1.36(2) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.438(15) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.408(11) . ?
C14' C15' 1.401(13) . ?
C14' H14' 0.9500 . ?
C16 C17 1.206(5) . ?
C17 Si1 1.826(4) . ?
C17 Si1' 1.919(5) . ?
Si1 C18 1.857(6) . ?
Si1 C26 1.879(6) . ?
Si1 C22 1.967(5) . ?
C18 C19 1.569(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C21 1.441(9) . ?
C19 C20 1.516(8) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.467(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C25 1.536(8) . ?
C23 C24 1.611(8) . ?
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 1.441(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.443(10) . ?
C27 C29 1.567(10) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Si1' C18' 1.808(8) . ?
Si1' C22' 1.917(9) . ?
Si1' C26' 1.921(9) . ?
C18' C19' 1.566(10) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' C21' 1.452(11) . ?
C19' C20' 1.519(10) . ?
C19' H19' 1.0000 . ?
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' C23' 1.433(10) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' C25' 1.535(10) . ?
C23' C24' 1.631(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' 1.421(11) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' C28' 1.481(12) . ?
C27' C29' 1.569(12) . ?
C27' H27' 1.0000 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 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
C3 C1 C2 117.2(3) 2_656 . ?
C3 C1 C16 120.4(3) 2_656 . ?
C2 C1 C16 122.4(3) . . ?
C2' C1 C16 122.4(3) . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 S1 119.5(2) . . ?
C3 C2 S1 119.4(2) . . ?
C2 S1 C5 87.30(15) . . ?
C1 C3 C2 121.8(2) 2_656 . ?
C1 C3 C4 134.8(3) 2_656 . ?
C2 C3 C4 103.3(3) . . ?
C5 C4 C3 117.9(4) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 129.3(3) . . ?
C4 C5 S1 112.0(3) . . ?
C6 C5 S1 118.7(2) . . ?
C1 C3' C2' 121.8(2) 2_656 . ?
C1 C3' S1' 115.9(2) 2_656 . ?
C2' C3' S1' 122.3(2) . . ?
C3' S1' C5' 86.09(16) . . ?
C1 C2' C3' 121.0(3) . . ?
C1 C2' C4' 138.0(4) . . ?
C3' C2' C4' 100.9(3) . . ?
C5' C4' C2' 118.6(5) . . ?
C5' C4' H4' 120.7 . . ?
C2' C4' H4' 120.7 . . ?
C4' C5' C6' 131.5(4) . . ?
C4' C5' S1' 112.0(4) . . ?
C6' C5' S1' 116.5(2) . . ?
C7 C6 C5 128.9(4) . . ?
C7 C6 S2 112.1(3) . . ?
C5 C6 S2 119.1(2) . . ?
C15 S2 C6 91.3(5) . . ?
C6 C7 C8 113.8(8) . . ?
C6 C7 H7 123.1 . . ?
C8 C7 H7 123.1 . . ?
C9 C8 C15 120.1(14) . . ?
C9 C8 C7 127.8(12) . . ?
C15 C8 C7 112.1(11) . . ?
C8 C9 C10 117.5(10) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
C9 C10 C13 123.0(12) . . ?
C9 C10 S3 127.2(8) . . ?
C13 C10 S3 109.8(8) . . ?
C11 S3 C10 92.0(5) . . ?
C12 C11 S3 114.2(5) . . ?
C12 C11 H11 122.9 . . ?
S3 C11 H11 122.9 . . ?
C11 C12 C13 111.3(9) . . ?
C11 C12 H12 124.3 . . ?
C13 C12 H12 124.3 . . ?
C14 C13 C10 119.6(12) . . ?
C14 C13 C12 127.6(10) . . ?
C10 C13 C12 112.5(8) . . ?
C15 C14 C13 117.1(10) . . ?
C15 C14 H14 121.4 . . ?
C13 C14 H14 121.4 . . ?
C14 C15 C8 122.6(13) . . ?
C14 C15 S2 126.7(10) . . ?
C8 C15 S2 110.6(10) . . ?
C7' C6' C5' 130.7(4) . . ?
C7' C6' S2' 112.3(4) . . ?
C5' C6' S2' 116.9(2) . . ?
C15' S2' C6' 91.3(6) . . ?
C6' C7' C8' 113.3(9) . . ?
C6' C7' H7' 123.3 . . ?
C8' C7' H7' 123.3 . . ?
C9' C8' C15' 119.4(18) . . ?
C9' C8' C7' 128.1(15) . . ?
C15' C8' C7' 112.0(15) . . ?
C8' C9' C10' 118.4(13) . . ?
C8' C9' H9' 120.8 . . ?
C10' C9' H9' 120.8 . . ?
C9' C10' C13' 122.5(16) . . ?
C9' C10' S3' 128.5(12) . . ?
C13' C10' S3' 109.(1) . . ?
C11' S3' C10' 92.7(7) . . ?
C12' C11' S3' 113.7(7) . . ?
C12' C11' H11' 123.2 . . ?
S3' C11' H11' 123.2 . . ?
C11' C12' C13' 111.3(11) . . ?
C11' C12' H12' 124.4 . . ?
C13' C12' H12' 124.4 . . ?
C14' C13' C10' 119.9(16) . . ?
C14' C13' C12' 127.0(13) . . ?
C10' C13' C12' 113.0(11) . . ?
C15' C14' C13' 116.8(14) . . ?
C15' C14' H14' 121.6 . . ?
C13' C14' H14' 121.6 . . ?
C14' C15' C8' 122.9(18) . . ?
C14' C15' S2' 126.4(14) . . ?
C8' C15' S2' 110.6(13) . . ?
C17 C16 C1 178.1(4) . . ?
C16 C17 Si1 174.6(4) . . ?
C16 C17 Si1' 165.3(4) . . ?
C17 Si1 C18 106.9(2) . . ?
C17 Si1 C26 113.9(3) . . ?
C18 Si1 C26 111.1(3) . . ?
C17 Si1 C22 105.8(2) . . ?
C18 Si1 C22 113.9(3) . . ?
C26 Si1 C22 105.4(3) . . ?
C19 C18 Si1 118.6(4) . . ?
C19 C18 H18A 107.7 . . ?
Si1 C18 H18A 107.7 . . ?
C19 C18 H18B 107.7 . . ?
Si1 C18 H18B 107.7 . . ?
H18A C18 H18B 107.1 . . ?
C21 C19 C20 113.5(6) . . ?
C21 C19 C18 114.8(5) . . ?
C20 C19 C18 106.5(5) . . ?
C21 C19 H19 107.2 . . ?
C20 C19 H19 107.2 . . ?
C18 C19 H19 107.2 . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 Si1 117.6(4) . . ?
C23 C22 H22A 107.9 . . ?
Si1 C22 H22A 107.9 . . ?
C23 C22 H22B 107.9 . . ?
Si1 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
C22 C23 C25 114.0(5) . . ?
C22 C23 C24 103.8(5) . . ?
C25 C23 C24 109.4(5) . . ?
C22 C23 H23 109.8 . . ?
C25 C23 H23 109.8 . . ?
C24 C23 H23 109.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 Si1 121.4(5) . . ?
C27 C26 H26A 107.0 . . ?
Si1 C26 H26A 107.0 . . ?
C27 C26 H26B 107.0 . . ?
Si1 C26 H26B 107.0 . . ?
H26A C26 H26B 106.7 . . ?
C26 C27 C28 121.7(7) . . ?
C26 C27 C29 113.1(6) . . ?
C28 C27 C29 110.7(7) . . ?
C26 C27 H27 102.9 . . ?
C28 C27 H27 102.9 . . ?
C29 C27 H27 102.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18' Si1' C22' 125.8(6) . . ?
C18' Si1' C17 110.5(4) . . ?
C22' Si1' C17 112.8(5) . . ?
C18' Si1' C26' 109.8(5) . . ?
C22' Si1' C26' 92.9(5) . . ?
C17 Si1' C26' 100.3(4) . . ?
C19' C18' Si1' 122.6(7) . . ?
C19' C18' H18C 106.7 . . ?
Si1' C18' H18C 106.7 . . ?
C19' C18' H18D 106.7 . . ?
Si1' C18' H18D 106.7 . . ?
H18C C18' H18D 106.6 . . ?
C21' C19' C20' 113.5(10) . . ?
C21' C19' C18' 112.9(9) . . ?
C20' C19' C18' 107.4(8) . . ?
C21' C19' H19' 107.6 . . ?
C20' C19' H19' 107.6 . . ?
C18' C19' H19' 107.6 . . ?
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 . . ?
C19' C21' H21D 109.5 . . ?
C19' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C23' C22' Si1' 114.7(8) . . ?
C23' C22' H22C 108.6 . . ?
Si1' C22' H22C 108.6 . . ?
C23' C22' H22D 108.6 . . ?
Si1' C22' H22D 108.6 . . ?
H22C C22' H22D 107.6 . . ?
C22' C23' C25' 113.1(10) . . ?
C22' C23' C24' 104.5(9) . . ?
C25' C23' C24' 109.4(10) . . ?
C22' C23' H23' 109.9 . . ?
C25' C23' H23' 109.9 . . ?
C24' C23' H23' 109.9 . . ?
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 . . ?
C27' C26' Si1' 127.6(8) . . ?
C27' C26' H26C 105.4 . . ?
Si1' C26' H26C 105.4 . . ?
C27' C26' H26D 105.4 . . ?
Si1' C26' H26D 105.4 . . ?
H26C C26' H26D 106.0 . . ?
C26' C27' C28' 112.9(10) . . ?
C26' C27' C29' 118.9(11) . . ?
C28' C27' C29' 107.7(11) . . ?
C26' C27' H27' 105.4 . . ?
C28' C27' H27' 105.4 . . ?
C29' C27' H27' 105.4 . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27' C29' H29D 109.5 . . ?
C27' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 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
C3 C1 C2 C3 0.8(5) 2_656 . . . ?
C16 C1 C2 C3 -177.0(3) . . . . ?
C3 C1 C2 S1 -178.3(2) 2_656 . . . ?
C16 C1 C2 S1 3.9(4) . . . . ?
C1 C2 S1 C5 -179.2(3) . . . . ?
C3 C2 S1 C5 1.7(3) . . . . ?
C1 C2 C3 C1 -0.8(5) . . . 2_656 ?
S1 C2 C3 C1 178.3(2) . . . 2_656 ?
C1 C2 C3 C4 -179.8(4) . . . . ?
S1 C2 C3 C4 -0.8(4) . . . . ?
C1 C3 C4 C5 -179.9(4) 2_656 . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
C3 C4 C5 C6 -179.2(3) . . . . ?
C3 C4 C5 S1 2.4(6) . . . . ?
C2 S1 C5 C4 -2.2(4) . . . . ?
C2 S1 C5 C6 179.1(3) . . . . ?
C1 C3' S1' C5' -179.1(3) 2_656 . . . ?
C2' C3' S1' C5' 1.8(3) . . . . ?
C16 C1 C2' C3' -177.0(3) . . . . ?
C16 C1 C2' C4' 0.7(8) . . . . ?
C1 C3' C2' C1 -0.8(5) 2_656 . . . ?
S1' C3' C2' C1 178.2(2) . . . . ?
C1 C3' C2' C4' -179.2(5) 2_656 . . . ?
S1' C3' C2' C4' -0.3(5) . . . . ?
C1 C2' C4' C5' 179.7(4) . . . . ?
C3' C2' C4' C5' -2.3(8) . . . . ?
C2' C4' C5' C6' -179.5(4) . . . . ?
C2' C4' C5' S1' 3.8(9) . . . . ?
C3' S1' C5' C4' -3.0(5) . . . . ?
C3' S1' C5' C6' 179.8(2) . . . . ?
C4 C5 C6 C7 6.2(8) . . . . ?
S1 C5 C6 C7 -175.4(5) . . . . ?
C4 C5 C6 S2 -174.8(4) . . . . ?
S1 C5 C6 S2 3.6(3) . . . . ?
C7 C6 S2 C15 -2.0(9) . . . . ?
C5 C6 S2 C15 178.9(8) . . . . ?
C5 C6 C7 C8 -179.5(16) . . . . ?
S2 C6 C7 C8 1.5(17) . . . . ?
C6 C7 C8 C9 178(3) . . . . ?
C6 C7 C8 C15 0(3) . . . . ?
C15 C8 C9 C10 -3(4) . . . . ?
C7 C8 C9 C10 179(3) . . . . ?
C8 C9 C10 C13 1(3) . . . . ?
C8 C9 C10 S3 178(2) . . . . ?
C9 C10 S3 C11 -178(3) . . . . ?
C13 C10 S3 C11 -1(2) . . . . ?
C10 S3 C11 C12 4(3) . . . . ?
S3 C11 C12 C13 -6(4) . . . . ?
C9 C10 C13 C14 1(3) . . . . ?
S3 C10 C13 C14 -176.1(17) . . . . ?
C9 C10 C13 C12 175(2) . . . . ?
S3 C10 C13 C12 -2(2) . . . . ?
C11 C12 C13 C14 178(3) . . . . ?
C11 C12 C13 C10 5(3) . . . . ?
C10 C13 C14 C15 -1(2) . . . . ?
C12 C13 C14 C15 -174.5(17) . . . . ?
C13 C14 C15 C8 -1(3) . . . . ?
C13 C14 C15 S2 -177.2(18) . . . . ?
C9 C8 C15 C14 3(4) . . . . ?
C7 C8 C15 C14 -178.5(16) . . . . ?
C9 C8 C15 S2 180(2) . . . . ?
C7 C8 C15 S2 -2(3) . . . . ?
C6 S2 C15 C14 178.7(13) . . . . ?
C6 S2 C15 C8 2(2) . . . . ?
C4' C5' C6' C7' 6.1(10) . . . . ?
S1' C5' C6' C7' -177.4(7) . . . . ?
C4' C5' C6' S2' -176.4(6) . . . . ?
S1' C5' C6' S2' 0.2(3) . . . . ?
C7' C6' S2' C15' -2.4(19) . . . . ?
C5' C6' S2' C15' 179.6(18) . . . . ?
C5' C6' C7' C8' -176.5(16) . . . . ?
S2' C6' C7' C8' 5.9(18) . . . . ?
C6' C7' C8' C9' -179(2) . . . . ?
C6' C7' C8' C15' -7(4) . . . . ?
C15' C8' C9' C10' 1(4) . . . . ?
C7' C8' C9' C10' 173(3) . . . . ?
C8' C9' C10' C13' 1(4) . . . . ?
C8' C9' C10' S3' 177(2) . . . . ?
C9' C10' S3' C11' 180(4) . . . . ?
C13' C10' S3' C11' -4(4) . . . . ?
C10' S3' C11' C12' 6(5) . . . . ?
S3' C11' C12' C13' -7(6) . . . . ?
C9' C10' C13' C14' 0(5) . . . . ?
S3' C10' C13' C14' -177(3) . . . . ?
C9' C10' C13' C12' 177(3) . . . . ?
S3' C10' C13' C12' 1(3) . . . . ?
C11' C12' C13' C14' -179(4) . . . . ?
C11' C12' C13' C10' 4(5) . . . . ?
C10' C13' C14' C15' -2(5) . . . . ?
C12' C13' C14' C15' -179(4) . . . . ?
C13' C14' C15' C8' 4(6) . . . . ?
C13' C14' C15' S2' -178(3) . . . . ?
C9' C8' C15' C14' -4(6) . . . . ?
C7' C8' C15' C14' -177(4) . . . . ?
C9' C8' C15' S2' 178(2) . . . . ?
C7' C8' C15' S2' 5(4) . . . . ?
C6' S2' C15' C14' -180(4) . . . . ?
C6' S2' C15' C8' -2(3) . . . . ?
C17 Si1 C18 C19 34.0(5) . . . . ?
C26 Si1 C18 C19 158.8(5) . . . . ?
C22 Si1 C18 C19 -82.4(5) . . . . ?
Si1 C18 C19 C21 60.0(7) . . . . ?
Si1 C18 C19 C20 -173.5(5) . . . . ?
Si1 C22 C23 C25 -68.3(6) . . . . ?
Si1 C22 C23 C24 172.8(4) . . . . ?
C17 Si1 C26 C27 71.3(6) . . . . ?
C18 Si1 C26 C27 -49.5(7) . . . . ?
C22 Si1 C26 C27 -173.3(6) . . . . ?
Si1 C26 C27 C28 162.3(7) . . . . ?
Si1 C26 C27 C29 -62.1(9) . . . . ?
C22' Si1' C18' C19' -174.2(8) . . . . ?
C17 Si1' C18' C19' -33.0(9) . . . . ?
C26' Si1' C18' C19' 76.7(9) . . . . ?
Si1' C18' C19' C21' 163.2(9) . . . . ?
Si1' C18' C19' C20' -70.8(12) . . . . ?
Si1' C22' C23' C25' 71.3(14) . . . . ?
Si1' C22' C23' C24' -169.8(10) . . . . ?
Si1' C26' C27' C28' -177.0(11) . . . . ?
Si1' C26' C27' C29' -49.3(18) . . . . ?

_refine_diff_density_max         0.746
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_c17054
_database_code_depnum_ccdc_archive 'CCDC 1833617'
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             
;
2019-06-13 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           'SHELXL-2017 and CIFFIX/1'

_shelx_SHELXL_version_number     2017/1

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H82 S2 Si2'
_chemical_formula_sum            'C70 H82 S2 Si2'
_chemical_formula_weight         1043.65

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'
S S 0.3331 0.5567 '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'

_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                   8.2288(3)
_cell_length_b                   11.6608(4)
_cell_length_c                   16.9929(6)
_cell_angle_alpha                107.490(2)
_cell_angle_beta                 101.781(2)
_cell_angle_gamma                96.241(2)
_cell_volume                     1496.93(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9406
_cell_measurement_theta_min      4.04
_cell_measurement_theta_max      74.32

_exptl_crystal_description       lath
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             562
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.485
_shelx_estimated_absorpt_T_min   0.648
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.568
_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     1.54178
_diffrn_radiation_type           CuK\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            21908
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.042
_diffrn_reflns_theta_max         75.041
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.994

_reflns_number_total             6071
_reflns_number_gt                4821
_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-2017/1 (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)+(0.0345P)²+2.7065P] 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         6071
_refine_ls_number_parameters     416
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1708
_refine_ls_wR_factor_gt          0.1597
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.068
_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
C1 C 0.4596(3) 0.3877(2) 0.42942(18) 0.0251(6) Uani 1 1 d . . . . .
C2 C 0.6058(12) 0.4693(7) 0.4471(7) 0.0232(9) Uani 0.829(3) 1 d D . P A 1
S3 S 0.75554(11) 0.44981(8) 0.38800(6) 0.0239(2) Uani 0.829(3) 1 d D . P A 1
C4 C 0.881(3) 0.591(3) 0.4546(18) 0.024(2) Uani 0.829(3) 1 d D . P A 1
C5 C 0.8106(7) 0.6477(4) 0.5176(3) 0.0233(9) Uani 0.829(3) 1 d D . P A 1
H5 H 0.862031 0.724602 0.559611 0.028 Uiso 0.829(3) 1 calc R U P A 1
C6 C 0.6506(14) 0.5809(11) 0.5151(8) 0.0221(8) Uani 0.829(3) 1 d D . P A 1
C2' C 0.621(5) 0.488(4) 0.451(3) 0.0232(9) Uani 0.171(3) 1 d D . P A 2
C3' C 0.766(2) 0.4944(14) 0.4157(10) 0.0239(2) Uani 0.171(3) 1 d D . P A 2
H3' H 0.774348 0.434257 0.365403 0.029 Uiso 0.171(3) 1 calc R U P A 2
C4' C 0.887(15) 0.594(13) 0.460(9) 0.024(2) Uani 0.171(3) 1 d D . P A 2
S5' S 0.8311(8) 0.6878(5) 0.5485(4) 0.0233(9) Uani 0.171(3) 1 d D . P A 2
C6' C 0.642(7) 0.588(6) 0.526(4) 0.0221(8) Uani 0.171(3) 1 d D . P A 2
C7 C 1.0415(3) 0.6328(2) 0.43861(18) 0.0231(6) Uani 1 1 d . . . . .
C8 C 1.0989(3) 0.5636(2) 0.37125(18) 0.0241(6) Uani 1 1 d . . . . .
H8 H 1.032755 0.486802 0.334969 0.029 Uiso 1 1 calc R U . . .
C9 C 1.2532(3) 0.6046(2) 0.35545(18) 0.0247(6) Uani 1 1 d . . . . .
C10 C 1.3089(4) 0.5323(3) 0.28462(19) 0.0291(6) Uani 1 1 d . . . . .
H10 H 1.241813 0.455788 0.248609 0.035 Uiso 1 1 calc R U . . .
C11 C 1.4553(4) 0.5716(3) 0.2686(2) 0.0324(7) Uani 1 1 d . . . . .
H11 H 1.487905 0.522986 0.220598 0.039 Uiso 1 1 calc R U . . .
C12 C 1.5625(4) 0.6852(3) 0.3223(2) 0.0302(6) Uani 1 1 d . . . . .
C13 C 1.7167(4) 0.7242(3) 0.3054(2) 0.0369(7) Uani 1 1 d . . . . .
H13 H 1.748373 0.676084 0.256931 0.044 Uiso 1 1 calc R U . . .
C14 C 1.8204(4) 0.8311(3) 0.3585(3) 0.0425(8) Uani 1 1 d . . . . .
H14 H 1.923886 0.856591 0.346819 0.051 Uiso 1 1 calc R U . . .
C15 C 1.7752(4) 0.9025(3) 0.4293(2) 0.0399(8) Uani 1 1 d . . . . .
H15 H 1.848153 0.976604 0.465604 0.048 Uiso 1 1 calc R U . . .
C16 C 1.6256(4) 0.8672(3) 0.4476(2) 0.0334(7) Uani 1 1 d . . . . .
H16 H 1.596996 0.916618 0.496664 0.040 Uiso 1 1 calc R U . . .
C17 C 1.5148(3) 0.7580(3) 0.3939(2) 0.0276(6) Uani 1 1 d . . . . .
C18 C 1.3552(3) 0.7171(2) 0.41006(18) 0.0245(6) Uani 1 1 d . . . . .
C19 C 1.2951(3) 0.7856(3) 0.47808(19) 0.0282(6) Uani 1 1 d . . . . .
H19 H 1.361158 0.861781 0.515424 0.034 Uiso 1 1 calc R U . . .
C20 C 1.1447(4) 0.7456(3) 0.49184(19) 0.0287(6) Uani 1 1 d . . . . .
H20 H 1.108427 0.794838 0.538303 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4230(4) 0.2759(3) 0.3598(2) 0.0324(7) Uani 1 1 d . . . . .
C22 C 0.4040(4) 0.1826(3) 0.2999(2) 0.0388(7) Uani 1 1 d . . . . .
Si1 Si 0.4098(2) 0.05500(11) 0.20689(7) 0.0309(3) Uani 0.843(4) 1 d D . P B 1
C23 C 0.3562(5) -0.0917(3) 0.2278(3) 0.0389(9) Uani 0.843(4) 1 d D . P B 1
H23 H 0.454212 -0.096577 0.271697 0.047 Uiso 0.843(4) 1 calc R U P B 1
C24 C 0.2026(8) -0.0950(6) 0.2644(5) 0.0599(16) Uani 0.843(4) 1 d D U P B 1
H24A H 0.102447 -0.094801 0.221873 0.090 Uiso 0.843(4) 1 calc R U P B 1
H24B H 0.220224 -0.023104 0.315420 0.090 Uiso 0.843(4) 1 calc R U P B 1
H24C H 0.185998 -0.169393 0.279655 0.090 Uiso 0.843(4) 1 calc R U P B 1
C25 C 0.3331(7) -0.2042(4) 0.1479(3) 0.0573(13) Uani 0.843(4) 1 d D . P B 1
H25A H 0.313347 -0.278902 0.162402 0.086 Uiso 0.843(4) 1 calc R U P B 1
H25B H 0.435049 -0.201909 0.126591 0.086 Uiso 0.843(4) 1 calc R U P B 1
H25C H 0.236085 -0.203516 0.103715 0.086 Uiso 0.843(4) 1 calc R U P B 1
C26 C 0.6254(7) 0.0842(5) 0.1917(4) 0.0451(13) Uani 0.843(4) 1 d D U P B 1
H26 H 0.640320 0.167306 0.185958 0.054 Uiso 0.843(4) 1 calc R U P B 1
C27 C 0.7676(7) 0.0911(6) 0.2695(4) 0.0666(15) Uani 0.843(4) 1 d D . P B 1
H27A H 0.757887 0.011997 0.278900 0.100 Uiso 0.843(4) 1 calc R U P B 1
H27B H 0.756987 0.154583 0.320286 0.100 Uiso 0.843(4) 1 calc R U P B 1
H27C H 0.877782 0.111138 0.258550 0.100 Uiso 0.843(4) 1 calc R U P B 1
C28 C 0.6600(9) -0.0009(8) 0.1130(4) 0.103(3) Uani 0.843(4) 1 d D . P B 1
H28A H 0.767725 0.032574 0.105234 0.154 Uiso 0.843(4) 1 calc R U P B 1
H28B H 0.569058 -0.009429 0.063246 0.154 Uiso 0.843(4) 1 calc R U P B 1
H28C H 0.665546 -0.081242 0.119496 0.154 Uiso 0.843(4) 1 calc R U P B 1
C29 C 0.251(2) 0.0747(13) 0.1134(6) 0.0472(17) Uani 0.843(4) 1 d . . P B 1
H29A H 0.240605 0.005036 0.060951 0.057 Uiso 0.843(4) 1 calc R U P B 1
H29B H 0.138791 0.074939 0.125890 0.057 Uiso 0.843(4) 1 calc R U P B 1
Si1' Si 0.3395(11) 0.0399(7) 0.1994(5) 0.0309(3) Uani 0.157(4) 1 d D . P B 2
C23' C 0.1672(19) -0.0768(15) 0.2031(14) 0.056(6) Uani 0.157(4) 1 d D . P B 2
H23' H 0.133781 -0.142897 0.146249 0.067 Uiso 0.157(4) 1 calc R U P B 2
C24' C 0.011(2) -0.023(2) 0.217(2) 0.078(9) Uani 0.157(4) 1 d D . P B 2
H24D H -0.025572 0.014473 0.173984 0.116 Uiso 0.157(4) 1 calc R U P B 2
H24E H -0.079082 -0.088112 0.213403 0.116 Uiso 0.157(4) 1 calc R U P B 2
H24F H 0.038515 0.039096 0.274083 0.116 Uiso 0.157(4) 1 calc R U P B 2
C25' C 0.228(3) -0.137(2) 0.271(2) 0.048(6) Uani 0.157(4) 1 d D U P B 2
H25D H 0.328660 -0.170729 0.260499 0.072 Uiso 0.157(4) 1 calc R U P B 2
H25E H 0.256149 -0.074854 0.327548 0.072 Uiso 0.157(4) 1 calc R U P B 2
H25F H 0.138552 -0.202062 0.266868 0.072 Uiso 0.157(4) 1 calc R U P B 2
C26' C 0.5425(17) -0.0167(18) 0.2023(16) 0.081(10) Uani 0.157(4) 1 d D . P B 2
H26' H 0.576511 -0.029167 0.258657 0.097 Uiso 0.157(4) 1 calc R U P B 2
C27' C 0.686(3) 0.079(2) 0.200(3) 0.054(8) Uani 0.157(4) 1 d D U P B 2
H27D H 0.690416 0.157555 0.243148 0.081 Uiso 0.157(4) 1 calc R U P B 2
H27E H 0.794054 0.051275 0.212185 0.081 Uiso 0.157(4) 1 calc R U P B 2
H27F H 0.664735 0.087633 0.143546 0.081 Uiso 0.157(4) 1 calc R U P B 2
C28' C 0.538(4) -0.1378(18) 0.135(2) 0.096(13) Uani 0.157(4) 1 d D . P B 2
H28D H 0.447343 -0.199124 0.136109 0.144 Uiso 0.157(4) 1 calc R U P B 2
H28E H 0.517058 -0.128098 0.079064 0.144 Uiso 0.157(4) 1 calc R U P B 2
H28F H 0.646377 -0.164456 0.147703 0.144 Uiso 0.157(4) 1 calc R U P B 2
C29' C 0.261(13) 0.070(8) 0.129(4) 0.0472(17) Uani 0.157(4) 1 d . . P B 2
H29C H 0.142002 0.068313 0.132972 0.057 Uiso 0.157(4) 1 calc R U P B 2
H29D H 0.258503 -0.001551 0.079401 0.057 Uiso 0.157(4) 1 calc R U P B 2
C30 C 0.3100(5) 0.1947(3) 0.0994(2) 0.0498(9) Uani 1 1 d . . . . .
H30A H 0.333598 0.262125 0.154339 0.060 Uiso 1 1 calc R U . B 1
H30B H 0.417499 0.189832 0.081979 0.060 Uiso 1 1 calc R U . B 1
C31 C 0.1863(6) 0.2266(4) 0.0332(3) 0.0574(10) Uani 1 1 d . . . . .
H31A H 0.082728 0.240515 0.052996 0.069 Uiso 1 1 calc R U . . .
H31B H 0.154250 0.156768 -0.020802 0.069 Uiso 1 1 calc R U . . .
C32 C 0.2609(5) 0.3408(4) 0.0168(3) 0.0511(9) Uani 1 1 d . . . . .
H32A H 0.285150 0.411279 0.070217 0.061 Uiso 1 1 calc R U . . .
H32B H 0.369523 0.328866 0.002024 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1479(5) 0.3719(4) -0.0537(3) 0.0538(10) Uani 1 1 d . . . . .
H33A H 0.127009 0.302988 -0.107687 0.065 Uiso 1 1 calc R U . . .
H33B H 0.037727 0.381381 -0.039986 0.065 Uiso 1 1 calc R U . . .
C34 C 0.2226(5) 0.4879(3) -0.0662(2) 0.0475(9) Uani 1 1 d . . . . .
H34A H 0.251486 0.555246 -0.010979 0.057 Uiso 1 1 calc R U . . .
H34B H 0.328850 0.475931 -0.083784 0.057 Uiso 1 1 calc R U . . .
C35 C 0.1074(5) 0.5261(4) -0.1319(2) 0.0516(9) Uani 1 1 d . . . . .
H35A H 0.077428 0.458323 -0.187011 0.062 Uiso 1 1 calc R U . . .
H35B H 0.001735 0.538994 -0.114017 0.062 Uiso 1 1 calc R U . . .
C36 C 0.1815(5) 0.6394(4) -0.1451(3) 0.0538(10) Uani 1 1 d . . . . .
H36A H 0.278293 0.624372 -0.169633 0.081 Uiso 1 1 calc R U . . .
H36B H 0.218841 0.705840 -0.090267 0.081 Uiso 1 1 calc R U . . .
H36C H 0.096176 0.662322 -0.184034 0.081 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
C1 C6' 1.238(19) 2_666 ?
C1 C2 1.369(5) . ?
C1 C21 1.426(4) . ?
C1 C6 1.435(5) 2_666 ?
C1 C2' 1.575(18) . ?
C2 C6 1.408(5) . ?
C2 S3 1.734(5) . ?
S3 C4 1.757(7) . ?
C4 C5 1.352(7) . ?
C4 C7 1.465(5) . ?
C5 C6 1.441(6) . ?
C5 H5 0.9500 . ?
C2' C6' 1.409(9) . ?
C2' C3' 1.444(12) . ?
C3' C4' 1.350(12) . ?
C3' H3' 0.9500 . ?
C4' C7 1.46(2) . ?
C4' S5' 1.754(14) . ?
S5' C6' 1.734(12) . ?
C7 C8 1.390(4) . ?
C7 C20 1.414(4) . ?
C8 C9 1.413(4) . ?
C8 H8 0.9500 . ?
C9 C18 1.413(4) . ?
C9 C10 1.439(4) . ?
C10 C11 1.351(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.434(4) . ?
C11 H11 0.9500 . ?
C12 C17 1.414(4) . ?
C12 C13 1.415(4) . ?
C13 C14 1.369(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.413(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.455(4) . ?
C18 C19 1.408(4) . ?
C19 C20 1.365(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.215(4) . ?
C22 Si1 1.830(4) . ?
C22 Si1' 1.923(8) . ?
Si1 C26 1.855(6) . ?
Si1 C23 1.874(4) . ?
Si1 C29 1.928(10) . ?
C23 C24 1.521(7) . ?
C23 C25 1.541(6) . ?
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 C28 1.508(9) . ?
C26 C27 1.551(8) . ?
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 1.533(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
Si1' C29' 1.39(6) . ?
Si1' C26' 1.859(11) . ?
Si1' C23' 1.88(1) . ?
C23' C24' 1.518(12) . ?
C23' C25' 1.542(11) . ?
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' 1.514(13) . ?
C26' C27' 1.547(12) . ?
C26' H26' 1.0000 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' C30 1.72(8) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30 C31 1.518(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.531(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.520(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.517(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.517(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.492(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C6' C1 C21 119.7(9) 2_666 . ?
C2 C1 C21 120.6(3) . . ?
C2 C1 C6 117.0(3) . 2_666 ?
C21 C1 C6 122.4(3) . 2_666 ?
C6' C1 C2' 116.8(8) 2_666 . ?
C21 C1 C2' 123.4(9) . . ?
C1 C2 C6 123.6(4) . . ?
C1 C2 S3 124.5(4) . . ?
C6 C2 S3 111.9(3) . . ?
C2 S3 C4 91.2(2) . . ?
C5 C4 C7 128.0(6) . . ?
C5 C4 S3 112.0(4) . . ?
C7 C4 S3 120.0(4) . . ?
C4 C5 C6 113.8(5) . . ?
C4 C5 H5 123.1 . . ?
C6 C5 H5 123.1 . . ?
C2 C6 C1 119.4(4) . 2_666 ?
C2 C6 C5 111.0(4) . . ?
C1 C6 C5 129.5(5) 2_666 . ?
C6' C2' C3' 111.3(12) . . ?
C6' C2' C1 115.1(16) . . ?
C3' C2' C1 133.3(17) . . ?
C4' C3' C2' 113.9(10) . . ?
C4' C3' H3' 123.0 . . ?
C2' C3' H3' 123.0 . . ?
C3' C4' C7 128(2) . . ?
C3' C4' S5' 111.7(8) . . ?
C7 C4' S5' 119.9(19) . . ?
C6' S5' C4' 91.7(8) . . ?
C1 C6' C2' 127.6(16) 2_666 . ?
C1 C6' S5' 120.9(16) 2_666 . ?
C2' C6' S5' 111.4(11) . . ?
C8 C7 C20 117.5(2) . . ?
C8 C7 C4' 124.2(13) . . ?
C20 C7 C4' 118.3(8) . . ?
C8 C7 C4 121.6(4) . . ?
C20 C7 C4 120.9(3) . . ?
C7 C8 C9 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C18 C9 C8 120.0(3) . . ?
C18 C9 C10 119.4(2) . . ?
C8 C9 C10 120.7(3) . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C17 C12 C13 119.7(3) . . ?
C17 C12 C11 119.6(3) . . ?
C13 C12 C11 120.8(3) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 118.5(3) . . ?
C16 C17 C18 122.5(3) . . ?
C12 C17 C18 119.0(3) . . ?
C19 C18 C9 117.6(2) . . ?
C19 C18 C17 122.8(3) . . ?
C9 C18 C17 119.6(3) . . ?
C20 C19 C18 121.8(3) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C7 121.6(3) . . ?
C19 C20 H20 119.2 . . ?
C7 C20 H20 119.2 . . ?
C22 C21 C1 175.1(3) . . ?
C21 C22 Si1 169.8(3) . . ?
C21 C22 Si1' 171.2(4) . . ?
C22 Si1 C26 105.2(2) . . ?
C22 Si1 C23 108.72(17) . . ?
C26 Si1 C23 114.3(2) . . ?
C22 Si1 C29 104.6(5) . . ?
C26 Si1 C29 108.6(5) . . ?
C23 Si1 C29 114.6(5) . . ?
C24 C23 C25 110.8(4) . . ?
C24 C23 Si1 112.3(3) . . ?
C25 C23 Si1 112.0(3) . . ?
C24 C23 H23 107.1 . . ?
C25 C23 H23 107.1 . . ?
Si1 C23 H23 107.1 . . ?
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 . . ?
C28 C26 C27 108.0(5) . . ?
C28 C26 Si1 116.6(5) . . ?
C27 C26 Si1 113.7(4) . . ?
C28 C26 H26 105.9 . . ?
C27 C26 H26 105.9 . . ?
Si1 C26 H26 105.9 . . ?
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 Si1 110.5(9) . . ?
C30 C29 H29A 109.6 . . ?
Si1 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
Si1 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C29' Si1' C26' 120(4) . . ?
C29' Si1' C23' 101(4) . . ?
C26' Si1' C23' 111.8(8) . . ?
C29' Si1' C22 110(4) . . ?
C26' Si1' C22 100.7(8) . . ?
C23' Si1' C22 113.1(8) . . ?
C24' C23' C25' 110.5(13) . . ?
C24' C23' Si1' 111.8(11) . . ?
C25' C23' Si1' 112.0(11) . . ?
C24' C23' H23' 107.4 . . ?
C25' C23' H23' 107.4 . . ?
Si1' C23' H23' 107.4 . . ?
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' 108.6(14) . . ?
C28' C26' Si1' 116.4(13) . . ?
C27' C26' Si1' 112.4(12) . . ?
C28' C26' H26' 106.2 . . ?
C27' C26' H26' 106.2 . . ?
Si1' C26' H26' 106.2 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C26' C28' H28D 109.5 . . ?
C26' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C26' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
Si1' C29' C30 130(6) . . ?
Si1' C29' H29C 104.7 . . ?
C30 C29' H29C 104.7 . . ?
Si1' C29' H29D 104.7 . . ?
C30 C29' H29D 104.7 . . ?
H29C C29' H29D 105.7 . . ?
C31 C30 C29 115.2(6) . . ?
C31 C30 C29' 122(3) . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 C32 112.0(3) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C31 114.5(3) . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C32 113.2(3) . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 114.3(3) . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C34 114.4(3) . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 C6 -179.5(14) . . . . ?
C6 C1 C2 C6 -1(3) 2_666 . . . ?
C21 C1 C2 S3 1.8(16) . . . . ?
C6 C1 C2 S3 -179.6(12) 2_666 . . . ?
C1 C2 S3 C4 179(2) . . . . ?
C6 C2 S3 C4 0(2) . . . . ?
C2 S3 C4 C5 0(3) . . . . ?
C2 S3 C4 C7 179(3) . . . . ?
C7 C4 C5 C6 -180(4) . . . . ?
S3 C4 C5 C6 -1(4) . . . . ?
C1 C2 C6 C1 1(3) . . . 2_666 ?
S3 C2 C6 C1 179.8(12) . . . 2_666 ?
C1 C2 C6 C5 -179.7(12) . . . . ?
S3 C2 C6 C5 -1(2) . . . . ?
C4 C5 C6 C2 1(3) . . . . ?
C4 C5 C6 C1 -180(3) . . . 2_666 ?
C6' C1 C2' C6' 8(13) 2_666 . . . ?
C21 C1 C2' C6' -175(6) . . . . ?
C6' C1 C2' C3' 180(9) 2_666 . . . ?
C21 C1 C2' C3' -3(10) . . . . ?
C6' C2' C3' C4' -1(15) . . . . ?
C1 C2' C3' C4' -173(14) . . . . ?
C2' C3' C4' C7 -175(18) . . . . ?
C2' C3' C4' S5' -1(20) . . . . ?
C3' C4' S5' C6' 2(16) . . . . ?
C7 C4' S5' C6' 176(17) . . . . ?
C3' C2' C6' C1 177(9) . . . 2_666 ?
C1 C2' C6' C1 -9(15) . . . 2_666 ?
C3' C2' C6' S5' 2(10) . . . . ?
C1 C2' C6' S5' 176(5) . . . . ?
C4' S5' C6' C1 -178(12) . . . 2_666 ?
C4' S5' C6' C2' -2(12) . . . . ?
C3' C4' C7 C8 -8(30) . . . . ?
S5' C4' C7 C8 178(9) . . . . ?
C3' C4' C7 C20 175(17) . . . . ?
S5' C4' C7 C20 2(22) . . . . ?
C5 C4 C7 C8 179(3) . . . . ?
S3 C4 C7 C8 0(5) . . . . ?
C5 C4 C7 C20 0(6) . . . . ?
S3 C4 C7 C20 -179(2) . . . . ?
C20 C7 C8 C9 -0.9(4) . . . . ?
C4' C7 C8 C9 -177(13) . . . . ?
C4 C7 C8 C9 179(2) . . . . ?
C7 C8 C9 C18 1.6(4) . . . . ?
C7 C8 C9 C10 -179.1(3) . . . . ?
C18 C9 C10 C11 -1.5(4) . . . . ?
C8 C9 C10 C11 179.2(3) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
C10 C11 C12 C17 0.1(4) . . . . ?
C10 C11 C12 C13 179.0(3) . . . . ?
C17 C12 C13 C14 0.9(4) . . . . ?
C11 C12 C13 C14 -178.1(3) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 C17 -0.7(5) . . . . ?
C15 C16 C17 C12 1.3(4) . . . . ?
C15 C16 C17 C18 -179.6(3) . . . . ?
C13 C12 C17 C16 -1.3(4) . . . . ?
C11 C12 C17 C16 177.7(3) . . . . ?
C13 C12 C17 C18 179.5(3) . . . . ?
C11 C12 C17 C18 -1.5(4) . . . . ?
C8 C9 C18 C19 -1.4(4) . . . . ?
C10 C9 C18 C19 179.3(2) . . . . ?
C8 C9 C18 C17 179.3(2) . . . . ?
C10 C9 C18 C17 0.0(4) . . . . ?
C16 C17 C18 C19 3.0(4) . . . . ?
C12 C17 C18 C19 -177.9(3) . . . . ?
C16 C17 C18 C9 -177.7(3) . . . . ?
C12 C17 C18 C9 1.4(4) . . . . ?
C9 C18 C19 C20 0.4(4) . . . . ?
C17 C18 C19 C20 179.7(3) . . . . ?
C18 C19 C20 C7 0.3(4) . . . . ?
C8 C7 C20 C19 -0.1(4) . . . . ?
C4' C7 C20 C19 177(12) . . . . ?
C4 C7 C20 C19 180(2) . . . . ?
C21 C22 Si1 C26 14.1(17) . . . . ?
C21 C22 Si1 C23 137.0(17) . . . . ?
C21 C22 Si1 C29 -100.2(18) . . . . ?
C22 Si1 C23 C24 46.3(4) . . . . ?
C26 Si1 C23 C24 163.6(4) . . . . ?
C29 Si1 C23 C24 -70.2(6) . . . . ?
C22 Si1 C23 C25 171.7(3) . . . . ?
C26 Si1 C23 C25 -71.0(4) . . . . ?
C29 Si1 C23 C25 55.2(6) . . . . ?
C22 Si1 C26 C28 -173.8(5) . . . . ?
C23 Si1 C26 C28 67.0(5) . . . . ?
C29 Si1 C26 C28 -62.3(7) . . . . ?
C22 Si1 C26 C27 59.5(5) . . . . ?
C23 Si1 C26 C27 -59.7(5) . . . . ?
C29 Si1 C26 C27 171.0(6) . . . . ?
C29' Si1' C23' C24' -61(4) . . . . ?
C26' Si1' C23' C24' 169.3(17) . . . . ?
C22 Si1' C23' C24' 56.4(17) . . . . ?
C29' Si1' C23' C25' 174(4) . . . . ?
C26' Si1' C23' C25' 44.6(19) . . . . ?
C22 Si1' C23' C25' -68.2(17) . . . . ?
C29' Si1' C26' C28' -64(5) . . . . ?
C23' Si1' C26' C28' 54(2) . . . . ?
C22 Si1' C26' C28' 174.7(17) . . . . ?
C29' Si1' C26' C27' 62(5) . . . . ?
C23' Si1' C26' C27' -180(2) . . . . ?
C22 Si1' C26' C27' -59(2) . . . . ?
C26' Si1' C29' C30 -75(9) . . . . ?
C23' Si1' C29' C30 162(7) . . . . ?
C22 Si1' C29' C30 42(9) . . . . ?
Si1 C29 C30 C31 -174.0(5) . . . . ?
Si1' C29' C30 C31 -165(6) . . . . ?
C29 C30 C31 C32 -174.6(7) . . . . ?
C29' C30 C31 C32 -179(4) . . . . ?
C30 C31 C32 C33 175.6(4) . . . . ?
C31 C32 C33 C34 178.0(4) . . . . ?
C32 C33 C34 C35 -175.9(3) . . . . ?
C33 C34 C35 C36 -179.3(4) . . . . ?

_refine_diff_density_max         0.465
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_c17047
_database_code_depnum_ccdc_archive 'CCDC 1833618'
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             
;
2019-06-13 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           'SHELXL-2017 and CIFFIX/1'

_shelx_SHELXL_version_number     2017/1

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H70 S10 Si2'
_chemical_formula_sum            'C54 H70 S10 Si2'
_chemical_formula_weight         1095.88

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'
S S 0.3331 0.5567 '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'

_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                   15.7004(7)
_cell_length_b                   8.3084(4)
_cell_length_c                   22.3888(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.425(2)
_cell_angle_gamma                90
_cell_volume                     2815.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9817
_cell_measurement_theta_min      4.35
_cell_measurement_theta_max      74.54

_exptl_crystal_description       'irregular wedge'
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             1164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.301
_shelx_estimated_absorpt_T_min   0.359
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_T_max  0.795
_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                   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            33326
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.353
_diffrn_reflns_theta_max         74.529
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.981

_reflns_number_total             5619
_reflns_number_gt                5085
_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-2016/6 (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)+(0.0389P)²+2.2874P] 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         5619
_refine_ls_number_parameters     352
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0960
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.003
_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 0.22364(3) 0.74433(7) 0.28823(2) 0.02779(13) Uani 1 1 d . . . . .
S1 S 0.34977(3) 1.25096(6) 0.45330(2) 0.02431(11) Uani 1 1 d . . . . .
S2 S 0.42979(3) 1.62209(6) 0.59640(2) 0.02780(12) Uani 1 1 d . . . . .
S3 S 0.27063(3) 1.78863(6) 0.52172(2) 0.02826(12) Uani 1 1 d . . . . .
S4 S 0.33034(3) 2.10704(6) 0.61512(2) 0.03009(12) Uani 1 1 d . . . . .
S5 S 0.48959(3) 1.92652(6) 0.68128(2) 0.02829(12) Uani 1 1 d . . . . .
C1 C 0.42882(12) 0.9518(2) 0.44749(8) 0.0225(4) Uani 1 1 d . . . . .
C2 C 0.43028(11) 1.1024(2) 0.47496(8) 0.0224(4) Uani 1 1 d . . . . .
C3 C 0.49970(12) 1.1521(2) 0.52652(8) 0.0222(4) Uani 1 1 d . . . . .
C4 C 0.48541(12) 1.3104(2) 0.54645(8) 0.0235(4) Uani 1 1 d . . . . .
H4 H 0.525786 1.364061 0.579665 0.028 Uiso 1 1 calc R U . . .
C5 C 0.40788(12) 1.3773(2) 0.51302(8) 0.0235(4) Uani 1 1 d . . . . .
C6 C 0.37260(12) 1.5303(2) 0.52594(8) 0.0252(4) Uani 1 1 d . . . . .
C7 C 0.30017(12) 1.6077(2) 0.49319(9) 0.0273(4) Uani 1 1 d . . . . .
H7 H 0.265596 1.564743 0.455121 0.033 Uiso 1 1 calc R U . . .
C8 C 0.36621(12) 1.7993(2) 0.58387(9) 0.0252(4) Uani 1 1 d . . . . .
C9 C 0.39121(12) 1.9276(2) 0.62082(8) 0.0253(4) Uani 1 1 d . . . . .
C10 C 0.41468(15) 2.2121(3) 0.66754(10) 0.0333(4) Uani 1 1 d . . . . .
H10 H 0.409394 2.323959 0.674531 0.040 Uiso 1 1 calc R U . . .
C11 C 0.48572(14) 2.1314(3) 0.69701(10) 0.0319(4) Uani 1 1 d . . . . .
H11 H 0.533218 2.183218 0.725860 0.038 Uiso 1 1 calc R U . . .
C12 C 0.36009(12) 0.8998(2) 0.39550(8) 0.0236(4) Uani 1 1 d . . . . .
C13 C 0.30513(12) 0.8468(3) 0.35169(9) 0.0266(4) Uani 1 1 d . . . . .
C14 C 0.24728(14) 0.5212(3) 0.30288(10) 0.0339(5) Uani 1 1 d . . . . .
H14 H 0.248799 0.501297 0.347197 0.041 Uiso 1 1 calc R U . . .
C15 C 0.33849(15) 0.4748(3) 0.29582(11) 0.0388(5) Uani 1 1 d . . . . .
H15A H 0.339048 0.486369 0.252367 0.058 Uiso 1 1 calc R U . . .
H15B H 0.351399 0.362832 0.308873 0.058 Uiso 1 1 calc R U . . .
H15C H 0.383382 0.545491 0.321707 0.058 Uiso 1 1 calc R U . . .
C16 C 0.17620(17) 0.4112(3) 0.26427(13) 0.0488(6) Uani 1 1 d . . . . .
H16A H 0.175365 0.420522 0.220482 0.073 Uiso 1 1 calc R U . . .
H16B H 0.118484 0.442590 0.269570 0.073 Uiso 1 1 calc R U . . .
H16C H 0.188960 0.299586 0.277888 0.073 Uiso 1 1 calc R U . . .
C17 C 0.23997(14) 0.8133(3) 0.21190(9) 0.0353(5) Uani 1 1 d . . . . .
H17 H 0.294964 0.760737 0.206915 0.042 Uiso 1 1 calc R U . . .
C18 C 0.16408(19) 0.7608(4) 0.15718(11) 0.0571(8) Uani 1 1 d . . . . .
H18A H 0.175351 0.798079 0.118460 0.086 Uiso 1 1 calc R U . . .
H18B H 0.108645 0.807582 0.161366 0.086 Uiso 1 1 calc R U . . .
H18C H 0.159554 0.643173 0.156632 0.086 Uiso 1 1 calc R U . . .
C19 C 0.25307(19) 0.9938(3) 0.20937(12) 0.0503(6) Uani 1 1 d . . . . .
H19A H 0.263246 1.022731 0.169391 0.076 Uiso 1 1 calc R U . . .
H19B H 0.304244 1.026047 0.242914 0.076 Uiso 1 1 calc R U . . .
H19C H 0.200190 1.049235 0.214159 0.076 Uiso 1 1 calc R U . . .
C20 C 0.11091(13) 0.7948(3) 0.29618(9) 0.0336(5) Uani 1 1 d . . . . .
H20A H 0.100290 0.911466 0.288903 0.040 Uiso 1 1 calc R U . . .
H20B H 0.066211 0.736240 0.263949 0.040 Uiso 1 1 calc R U . . .
C21 C 0.09887(14) 0.7515(3) 0.36019(10) 0.0366(5) Uani 1 1 d . . . . .
H21A H 0.140302 0.816901 0.392027 0.044 Uiso 1 1 calc R U . A 1
H21B H 0.114681 0.636887 0.368921 0.044 Uiso 1 1 calc R U . A 1
C22 C 0.00345(18) 0.7791(8) 0.36592(14) 0.0347(8) Uani 0.854(4) 1 d D . P B 1
H22A H -0.011455 0.894667 0.359176 0.042 Uiso 0.854(4) 1 calc R U P B 1
H22B H -0.038373 0.717482 0.332967 0.042 Uiso 0.854(4) 1 calc R U P B 1
C23 C -0.0085(2) 0.7286(4) 0.42888(12) 0.0354(7) Uani 0.854(4) 1 d D U P B 1
H23A H 0.001719 0.611278 0.434440 0.043 Uiso 0.854(4) 1 calc R U P B 1
H23B H 0.035871 0.784395 0.462171 0.043 Uiso 0.854(4) 1 calc R U P B 1
C24 C -0.10093(19) 0.7686(4) 0.43443(13) 0.0386(7) Uani 0.854(4) 1 d D U P B 1
H24A H -0.144760 0.715966 0.399888 0.046 Uiso 0.854(4) 1 calc R U P B 1
H24B H -0.109966 0.886341 0.429593 0.046 Uiso 0.854(4) 1 calc R U P B 1
C25 C -0.11912(17) 0.7171(4) 0.49555(13) 0.0404(7) Uani 0.854(4) 1 d D U P B 1
H25A H -0.182966 0.729945 0.492009 0.048 Uiso 0.854(4) 1 calc R U P B 1
H25B H -0.104434 0.601627 0.502672 0.048 Uiso 0.854(4) 1 calc R U P B 1
C26 C -0.0673(2) 0.8121(4) 0.55058(13) 0.0449(7) Uani 0.854(4) 1 d D U P B 1
H26A H -0.079768 0.928090 0.542628 0.054 Uiso 0.854(4) 1 calc R U P B 1
H26B H -0.003447 0.794979 0.555415 0.054 Uiso 0.854(4) 1 calc R U P B 1
C27 C -0.0890(3) 0.7659(7) 0.61057(16) 0.049(1) Uani 0.854(4) 1 d D U P B 1
H27A H -0.150404 0.794496 0.607933 0.074 Uiso 0.854(4) 1 calc R U P B 1
H27B H -0.049522 0.823664 0.645224 0.074 Uiso 0.854(4) 1 calc R U P B 1
H27C H -0.080903 0.649672 0.617230 0.074 Uiso 0.854(4) 1 calc R U P B 1
C22' C 0.0240(17) 0.777(6) 0.3699(8) 0.0347(8) Uani 0.146(4) 1 d D . P B 2
H22C H -0.018929 0.695782 0.347658 0.042 Uiso 0.146(4) 1 calc R U P B 2
H22D H 0.002192 0.884793 0.353897 0.042 Uiso 0.146(4) 1 calc R U P B 2
C23' C 0.0313(11) 0.768(3) 0.4393(7) 0.049(3) Uani 0.146(4) 1 d D U P B 2
H23C H 0.062692 0.668084 0.455976 0.058 Uiso 0.146(4) 1 calc R U P B 2
H23D H 0.067709 0.859933 0.460052 0.058 Uiso 0.146(4) 1 calc R U P B 2
C24' C -0.0566(11) 0.772(3) 0.4558(7) 0.054(4) Uani 0.146(4) 1 d D U P B 2
H24C H -0.094469 0.683906 0.433647 0.064 Uiso 0.146(4) 1 calc R U P B 2
H24D H -0.086803 0.875190 0.441458 0.064 Uiso 0.146(4) 1 calc R U P B 2
C25' C -0.0461(10) 0.754(3) 0.5253(7) 0.056(4) Uani 0.146(4) 1 d D U P B 2
H25C H -0.017091 0.649996 0.539020 0.067 Uiso 0.146(4) 1 calc R U P B 2
H25D H -0.006243 0.840432 0.547170 0.067 Uiso 0.146(4) 1 calc R U P B 2
C26' C -0.1302(10) 0.762(3) 0.5447(7) 0.062(4) Uani 0.146(4) 1 d D U P B 2
H26C H -0.170948 0.678059 0.522117 0.074 Uiso 0.146(4) 1 calc R U P B 2
H26D H -0.158426 0.867905 0.532430 0.074 Uiso 0.146(4) 1 calc R U P B 2
C27' C -0.1174(18) 0.739(6) 0.6138(8) 0.077(7) Uani 0.146(4) 1 d D U P B 2
H27D H -0.174707 0.745311 0.623269 0.115 Uiso 0.146(4) 1 calc R U P B 2
H27E H -0.090804 0.633219 0.626192 0.115 Uiso 0.146(4) 1 calc R U P B 2
H27F H -0.078269 0.823262 0.636516 0.115 Uiso 0.146(4) 1 calc R U P B 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 C13 1.848(2) . ?
Si1 C20 1.873(2) . ?
Si1 C17 1.884(2) . ?
Si1 C14 1.902(2) . ?
S1 C2 1.7409(19) . ?
S1 C5 1.7530(19) . ?
S2 C8 1.759(2) . ?
S2 C6 1.7673(19) . ?
S3 C7 1.743(2) . ?
S3 C8 1.7565(19) . ?
S4 C10 1.751(2) . ?
S4 C9 1.757(2) . ?
S5 C11 1.743(2) . ?
S5 C9 1.7623(19) . ?
C1 C2 1.392(3) . ?
C1 C3 1.413(3) 3_676 ?
C1 C12 1.428(2) . ?
C2 C3 1.422(2) . ?
C3 C4 1.426(3) . ?
C4 C5 1.366(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.446(3) . ?
C6 C7 1.342(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.342(3) . ?
C10 C11 1.318(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.204(3) . ?
C14 C16 1.522(3) . ?
C14 C15 1.531(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.517(4) . ?
C17 C18 1.528(3) . ?
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 C21 1.537(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22' 1.27(2) . ?
C21 C22 1.554(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.530(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.526(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.531(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.506(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.520(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22' C23' 1.528(10) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' C24' 1.52(1) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25' 1.528(10) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26' 1.496(10) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' C27' 1.519(10) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 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
C13 Si1 C20 107.61(9) . . ?
C13 Si1 C17 108.89(10) . . ?
C20 Si1 C17 112.23(10) . . ?
C13 Si1 C14 104.67(9) . . ?
C20 Si1 C14 110.35(10) . . ?
C17 Si1 C14 112.69(10) . . ?
C2 S1 C5 91.14(9) . . ?
C8 S2 C6 94.98(9) . . ?
C7 S3 C8 94.54(9) . . ?
C10 S4 C9 94.27(10) . . ?
C11 S5 C9 94.58(10) . . ?
C2 C1 C3 116.70(16) . 3_676 ?
C2 C1 C12 123.55(17) . . ?
C3 C1 C12 119.75(17) 3_676 . ?
C1 C2 C3 122.61(17) . . ?
C1 C2 S1 126.08(14) . . ?
C3 C2 S1 111.30(14) . . ?
C1 C3 C2 120.69(17) 3_676 . ?
C1 C3 C4 127.49(17) 3_676 . ?
C2 C3 C4 111.81(16) . . ?
C5 C4 C3 113.27(17) . . ?
C5 C4 H4 123.4 . . ?
C3 C4 H4 123.4 . . ?
C4 C5 C6 125.51(17) . . ?
C4 C5 S1 112.44(15) . . ?
C6 C5 S1 121.96(14) . . ?
C7 C6 C5 128.77(18) . . ?
C7 C6 S2 115.86(15) . . ?
C5 C6 S2 115.28(14) . . ?
C6 C7 S3 118.85(15) . . ?
C6 C7 H7 120.6 . . ?
S3 C7 H7 120.6 . . ?
C9 C8 S3 125.20(15) . . ?
C9 C8 S2 120.39(15) . . ?
S3 C8 S2 114.41(11) . . ?
C8 C9 S4 124.38(15) . . ?
C8 C9 S5 121.49(15) . . ?
S4 C9 S5 114.12(11) . . ?
C11 C10 S4 118.07(18) . . ?
C11 C10 H10 121.0 . . ?
S4 C10 H10 121.0 . . ?
C10 C11 S5 117.77(17) . . ?
C10 C11 H11 121.1 . . ?
S5 C11 H11 121.1 . . ?
C13 C12 C1 175.8(2) . . ?
C12 C13 Si1 173.91(19) . . ?
C16 C14 C15 110.78(19) . . ?
C16 C14 Si1 114.06(17) . . ?
C15 C14 Si1 111.88(16) . . ?
C16 C14 H14 106.5 . . ?
C15 C14 H14 106.5 . . ?
Si1 C14 H14 106.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 109.7(2) . . ?
C19 C17 Si1 112.79(16) . . ?
C18 C17 Si1 112.04(16) . . ?
C19 C17 H17 107.3 . . ?
C18 C17 H17 107.3 . . ?
Si1 C17 H17 107.3 . . ?
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 . . ?
C21 C20 Si1 112.94(14) . . ?
C21 C20 H20A 109.0 . . ?
Si1 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
Si1 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22' C21 C20 118.(1) . . ?
C20 C21 C22 113.73(19) . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 113.1(2) . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C22 111.6(2) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 114.8(2) . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 113.3(2) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C27 113.1(3) . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
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 . . ?
C21 C22' C23' 110.1(16) . . ?
C21 C22' H22C 109.6 . . ?
C23' C22' H22C 109.6 . . ?
C21 C22' H22D 109.6 . . ?
C23' C22' H22D 109.6 . . ?
H22C C22' H22D 108.2 . . ?
C24' C23' C22' 114.7(12) . . ?
C24' C23' H23C 108.6 . . ?
C22' C23' H23C 108.6 . . ?
C24' C23' H23D 108.6 . . ?
C22' C23' H23D 108.6 . . ?
H23C C23' H23D 107.6 . . ?
C23' C24' C25' 112.8(11) . . ?
C23' C24' H24C 109.0 . . ?
C25' C24' H24C 109.0 . . ?
C23' C24' H24D 109.0 . . ?
C25' C24' H24D 109.0 . . ?
H24C C24' H24D 107.8 . . ?
C26' C25' C24' 115.3(11) . . ?
C26' C25' H25C 108.5 . . ?
C24' C25' H25C 108.5 . . ?
C26' C25' H25D 108.5 . . ?
C24' C25' H25D 108.5 . . ?
H25C C25' H25D 107.5 . . ?
C25' C26' C27' 113.7(12) . . ?
C25' C26' H26C 108.8 . . ?
C27' C26' H26C 108.8 . . ?
C25' C26' H26D 108.8 . . ?
C27' C26' H26D 108.8 . . ?
H26C C26' H26D 107.7 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 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
C3 C1 C2 C3 0.2(3) 3_676 . . . ?
C12 C1 C2 C3 -179.62(17) . . . . ?
C3 C1 C2 S1 -178.55(14) 3_676 . . . ?
C12 C1 C2 S1 1.6(3) . . . . ?
C5 S1 C2 C1 178.37(17) . . . . ?
C5 S1 C2 C3 -0.52(14) . . . . ?
C1 C2 C3 C1 -0.2(3) . . . 3_676 ?
S1 C2 C3 C1 178.70(14) . . . 3_676 ?
C1 C2 C3 C4 -179.40(16) . . . . ?
S1 C2 C3 C4 -0.46(19) . . . . ?
C1 C3 C4 C5 -177.52(18) 3_676 . . . ?
C2 C3 C4 C5 1.6(2) . . . . ?
C3 C4 C5 C6 174.60(17) . . . . ?
C3 C4 C5 S1 -2.0(2) . . . . ?
C2 S1 C5 C4 1.44(15) . . . . ?
C2 S1 C5 C6 -175.28(16) . . . . ?
C4 C5 C6 C7 175.5(2) . . . . ?
S1 C5 C6 C7 -8.3(3) . . . . ?
C4 C5 C6 S2 -8.0(3) . . . . ?
S1 C5 C6 S2 168.24(10) . . . . ?
C8 S2 C6 C7 -7.48(17) . . . . ?
C8 S2 C6 C5 175.55(15) . . . . ?
C5 C6 C7 S3 177.38(16) . . . . ?
S2 C6 C7 S3 0.9(2) . . . . ?
C8 S3 C7 C6 6.20(18) . . . . ?
C7 S3 C8 C9 169.91(18) . . . . ?
C7 S3 C8 S2 -11.07(12) . . . . ?
C6 S2 C8 C9 -169.43(17) . . . . ?
C6 S2 C8 S3 11.50(12) . . . . ?
S3 C8 C9 S4 2.2(3) . . . . ?
S2 C8 C9 S4 -176.77(10) . . . . ?
S3 C8 C9 S5 -178.98(11) . . . . ?
S2 C8 C9 S5 2.1(2) . . . . ?
C10 S4 C9 C8 -170.57(18) . . . . ?
C10 S4 C9 S5 10.52(12) . . . . ?
C11 S5 C9 C8 170.47(17) . . . . ?
C11 S5 C9 S4 -10.59(12) . . . . ?
C9 S4 C10 C11 -6.45(19) . . . . ?
S4 C10 C11 S5 0.0(2) . . . . ?
C9 S5 C11 C10 6.50(19) . . . . ?
C13 Si1 C17 C19 -44.19(19) . . . . ?
C20 Si1 C17 C19 74.84(19) . . . . ?
C14 Si1 C17 C19 -159.86(17) . . . . ?
C13 Si1 C17 C18 -168.54(19) . . . . ?
C20 Si1 C17 C18 -49.5(2) . . . . ?
C14 Si1 C17 C18 75.8(2) . . . . ?
C13 Si1 C20 C21 -55.65(19) . . . . ?
C17 Si1 C20 C21 -175.43(16) . . . . ?
C14 Si1 C20 C21 57.99(19) . . . . ?
Si1 C20 C21 C22' -178(3) . . . . ?
Si1 C20 C21 C22 -175.2(3) . . . . ?
C20 C21 C22 C23 177.5(3) . . . . ?
C21 C22 C23 C24 175.9(3) . . . . ?
C22 C23 C24 C25 178.3(3) . . . . ?
C23 C24 C25 C26 68.7(4) . . . . ?
C24 C25 C26 C27 177.2(3) . . . . ?
C20 C21 C22' C23' -165(2) . . . . ?
C21 C22' C23' C24' -171(3) . . . . ?
C22' C23' C24' C25' 177(3) . . . . ?
C23' C24' C25' C26' 178(2) . . . . ?
C24' C25' C26' C27' 178(3) . . . . ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_x16282
_database_code_depnum_ccdc_archive 'CCDC 1922871'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2016). 
# CIFFIX: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2019-06-13 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_x16282              
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.2 Ratio 
RESPONSE: This is for an atom that is quite heavily disordered.  The alert 
is of no consequence whatsoever.
;
# end Validation Reply Form


_audit_creation_method           'SHELXL-2017 and CIFFIX/1'

_shelx_SHELXL_version_number     2017/1

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H78 S6 Si2'
_chemical_formula_sum            'C64 H78 S6 Si2'
_chemical_formula_weight         1095.80

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.2642(2)
_cell_length_b                   17.5914(4)
_cell_length_c                   16.7475(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.721(1)
_cell_angle_gamma                90
_cell_volume                     3022.59(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9604
_cell_measurement_theta_min      3.64
_cell_measurement_theta_max      68.04

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.750
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  0.907
_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            39722
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.645
_diffrn_reflns_theta_max         68.398
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993

_reflns_number_total             5492
_reflns_number_gt                3845
_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-2016/6 (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)+(0.0946P)²+3.9246P] 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         5492
_refine_ls_number_parameters     591
_refine_ls_number_restraints     1485
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.2010
_refine_ls_wR_factor_gt          0.1767
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.036
_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 0.4888(3) 0.46155(18) 0.4249(2) 0.0343(7) Uani 1 1 d D . . . .
C2 C 0.6022(8) 0.4605(7) 0.4734(7) 0.032(1) Uani 0.631(2) 1 d D U P A 1
S3 S 0.73660(16) 0.40988(11) 0.43916(11) 0.0344(4) Uani 0.631(2) 1 d D U P A 1
C4 C 0.8213(11) 0.4367(16) 0.5292(12) 0.0317(10) Uani 0.631(2) 1 d D U P A 1
C5 C 0.7487(8) 0.4817(5) 0.5725(5) 0.0373(19) Uani 0.631(2) 1 d D U P A 1
H5 H 0.784492 0.504789 0.619508 0.045 Uiso 0.631(2) 1 calc R U P A 1
C6 C 0.6160(14) 0.4958(13) 0.5483(10) 0.0308(14) Uani 0.631(2) 1 d D U P A 1
C7 C 0.954(2) 0.4126(11) 0.5441(8) 0.0291(14) Uani 0.631(2) 1 d . U P A 1
S8 S 1.04400(15) 0.44314(10) 0.62518(11) 0.0355(4) Uani 0.631(2) 1 d D U P A 1
C9 C 1.1782(11) 0.3929(9) 0.5997(7) 0.036(2) Uani 0.631(2) 1 d D U P A 1
C10 C 1.3003(9) 0.3887(8) 0.6342(6) 0.041(2) Uani 0.631(2) 1 d D U P A 1
H10 H 1.319411 0.416442 0.681740 0.049 Uiso 0.631(2) 1 calc R U P A 1
C11 C 1.3979(8) 0.3441(6) 0.6006(5) 0.0356(18) Uani 0.631(2) 1 d D U P A 1
C12 C 1.5350(7) 0.3332(4) 0.6313(4) 0.0391(16) Uani 0.631(2) 1 d D U P A 1
H12 H 1.571480 0.355264 0.678649 0.047 Uiso 0.631(2) 1 calc R U P A 1
C13 C 1.5990(6) 0.2868(6) 0.5812(5) 0.0419(14) Uani 0.631(2) 1 d D U P A 1
H13 H 1.686992 0.271865 0.590769 0.050 Uiso 0.631(2) 1 calc R U P A 1
S14 S 1.51292(15) 0.25832(10) 0.50250(11) 0.0445(5) Uani 0.631(2) 1 d D U P A 1
C15 C 1.3759(8) 0.3051(6) 0.5286(5) 0.0331(16) Uani 0.631(2) 1 d D U P A 1
C16 C 1.2555(9) 0.3080(8) 0.4896(7) 0.037(2) Uani 0.631(2) 1 d D U P A 1
H16 H 1.238051 0.282212 0.440587 0.044 Uiso 0.631(2) 1 calc R U P A 1
C17 C 1.1579(10) 0.3529(8) 0.5282(6) 0.035(2) Uani 0.631(2) 1 d D U P A 1
C18 C 1.0251(7) 0.3665(4) 0.4943(4) 0.0321(17) Uani 0.631(2) 1 d D U P A 1
H18 H 0.992822 0.346240 0.444998 0.039 Uiso 0.631(2) 1 calc R U P A 1
C6' C 0.615(2) 0.499(2) 0.5407(17) 0.0308(14) Uani 0.369(2) 1 d D U P A 2
S5' S 0.7540(3) 0.49176(18) 0.60395(19) 0.0298(7) Uani 0.369(2) 1 d D U P A 2
C4' C 0.8221(19) 0.438(3) 0.5245(18) 0.0317(10) Uani 0.369(2) 1 d D U P A 2
C3' C 0.7351(11) 0.4247(7) 0.4668(6) 0.031(3) Uani 0.369(2) 1 d D U P A 2
H3' H 0.757227 0.393270 0.423153 0.037 Uiso 0.369(2) 1 calc R U P A 2
C2' C 0.6070(12) 0.4574(11) 0.4692(12) 0.032(1) Uani 0.369(2) 1 d D U P A 2
C7' C 0.955(3) 0.410(2) 0.5317(15) 0.0291(14) Uani 0.369(2) 1 d . U P A 2
C8' C 1.0391(10) 0.4228(7) 0.5965(7) 0.037(3) Uani 0.369(2) 1 d D U P A 2
H8' H 1.016442 0.450893 0.642451 0.044 Uiso 0.369(2) 1 calc R U P A 2
C9' C 1.1687(15) 0.3876(15) 0.5853(10) 0.031(3) Uani 0.369(2) 1 d D U P A 2
C10' C 1.2746(12) 0.3908(12) 0.6447(10) 0.033(3) Uani 0.369(2) 1 d D U P A 2
H10' H 1.268257 0.416232 0.694539 0.040 Uiso 0.369(2) 1 calc R U P A 2
C11' C 1.3852(11) 0.3532(9) 0.6215(7) 0.027(3) Uani 0.369(2) 1 d D U P A 2
S12' S 1.5310(3) 0.3447(2) 0.6710(2) 0.0549(9) Uani 0.369(2) 1 d D U P A 2
C13' C 1.6002(10) 0.2978(11) 0.6001(9) 0.0419(14) Uani 0.369(2) 1 d D U P A 2
H13' H 1.690008 0.284742 0.602081 0.050 Uiso 0.369(2) 1 calc R U P A 2
C14' C 1.5187(10) 0.2789(7) 0.5376(6) 0.044(2) Uani 0.369(2) 1 d D U P A 2
H14' H 1.541638 0.248689 0.493233 0.053 Uiso 0.369(2) 1 calc R U P A 2
C15' C 1.3872(12) 0.3132(10) 0.5497(7) 0.031(3) Uani 0.369(2) 1 d D U P A 2
C16' C 1.2790(14) 0.3110(16) 0.4969(12) 0.040(4) Uani 0.369(2) 1 d D U P A 2
H16' H 1.284426 0.283218 0.448511 0.048 Uiso 0.369(2) 1 calc R U P A 2
C17' C 1.1666(14) 0.3476(13) 0.5131(10) 0.028(3) Uani 0.369(2) 1 d D U P A 2
S18' S 1.0203(3) 0.3526(2) 0.4639(2) 0.0383(8) Uani 0.369(2) 1 d D U P A 2
C19 C 0.4809(4) 0.4237(2) 0.3495(2) 0.0456(9) Uani 1 1 d . . . . .
C20 C 0.4797(4) 0.3900(2) 0.2870(3) 0.0544(11) Uani 1 1 d . . . . .
Si1 Si 0.4870(3) 0.3283(2) 0.1979(2) 0.0492(7) Uani 0.691(5) 1 d D U P B 1
C21 C 0.4044(7) 0.3764(4) 0.1123(4) 0.0571(18) Uani 0.691(5) 1 d D U P B 1
H21A H 0.310477 0.380560 0.123486 0.069 Uiso 0.691(5) 1 calc R U P B 1
H21B H 0.439264 0.428759 0.108824 0.069 Uiso 0.691(5) 1 calc R U P B 1
C22 C 0.4173(7) 0.3390(5) 0.0325(4) 0.071(2) Uani 0.691(5) 1 d D U P B 1
H22A H 0.391786 0.284943 0.036821 0.085 Uiso 0.691(5) 1 calc R U P B 1
H22B H 0.509812 0.340701 0.017410 0.085 Uiso 0.691(5) 1 calc R U P B 1
C23 C 0.3326(9) 0.3772(6) -0.0341(4) 0.100(3) Uani 0.691(5) 1 d D U P B 1
H23A H 0.365920 0.429160 -0.043354 0.120 Uiso 0.691(5) 1 calc R U P B 1
H23B H 0.242134 0.381727 -0.015845 0.120 Uiso 0.691(5) 1 calc R U P B 1
C24 C 0.3315(10) 0.3320(7) -0.1153(5) 0.109(2) Uani 0.691(5) 1 d D U P B 1
H24A H 0.309054 0.278111 -0.105705 0.131 Uiso 0.691(5) 1 calc R U P B 1
H24B H 0.264999 0.353768 -0.152735 0.131 Uiso 0.691(5) 1 calc R U P B 1
C25 C 0.4626(10) 0.3371(7) -0.1505(6) 0.124(3) Uani 0.691(5) 1 d D U P B 1
H25A H 0.494526 0.389500 -0.146418 0.186 Uiso 0.691(5) 1 calc R U P B 1
H25B H 0.456448 0.322076 -0.206878 0.186 Uiso 0.691(5) 1 calc R U P B 1
H25C H 0.523035 0.303110 -0.121568 0.186 Uiso 0.691(5) 1 calc R U P B 1
C26 C 0.4115(5) 0.2421(4) 0.2136(4) 0.0498(15) Uani 0.691(5) 1 d D U P B 1
H26A H 0.318805 0.251384 0.225094 0.060 Uiso 0.691(5) 1 calc R U P B 1
H26B H 0.414135 0.211654 0.163926 0.060 Uiso 0.691(5) 1 calc R U P B 1
C27 C 0.4711(7) 0.1976(4) 0.2796(4) 0.0663(18) Uani 0.691(5) 1 d D U P B 1
H27A H 0.502015 0.232754 0.322215 0.080 Uiso 0.691(5) 1 calc R U P B 1
H27B H 0.547813 0.170025 0.259821 0.080 Uiso 0.691(5) 1 calc R U P B 1
C28 C 0.3743(8) 0.1390(4) 0.3156(5) 0.086(2) Uani 0.691(5) 1 d D U P B 1
H28A H 0.345547 0.103045 0.273153 0.104 Uiso 0.691(5) 1 calc R U P B 1
H28B H 0.296345 0.166544 0.333532 0.104 Uiso 0.691(5) 1 calc R U P B 1
C29 C 0.4343(10) 0.0926(5) 0.3878(6) 0.118(3) Uani 0.691(5) 1 d D U P B 1
H29A H 0.512207 0.065173 0.369565 0.141 Uiso 0.691(5) 1 calc R U P B 1
H29B H 0.463805 0.128841 0.429827 0.141 Uiso 0.691(5) 1 calc R U P B 1
C30 C 0.3447(12) 0.0366(6) 0.4239(7) 0.134(4) Uani 0.691(5) 1 d D U P B 1
H30A H 0.275951 0.063654 0.451625 0.201 Uiso 0.691(5) 1 calc R U P B 1
H30B H 0.393836 0.004608 0.462111 0.201 Uiso 0.691(5) 1 calc R U P B 1
H30C H 0.305447 0.004614 0.381750 0.201 Uiso 0.691(5) 1 calc R U P B 1
C31 C 0.6659(6) 0.3158(4) 0.1843(6) 0.0517(18) Uani 0.691(5) 1 d D U P B 1
H31A H 0.705142 0.293788 0.233790 0.062 Uiso 0.691(5) 1 calc R U P B 1
H31B H 0.678814 0.279013 0.140550 0.062 Uiso 0.691(5) 1 calc R U P B 1
C32 C 0.7360(7) 0.3874(5) 0.1655(7) 0.069(2) Uani 0.691(5) 1 d D U P B 1
H32A H 0.710732 0.426787 0.204364 0.083 Uiso 0.691(5) 1 calc R U P B 1
H32B H 0.706123 0.404850 0.111848 0.083 Uiso 0.691(5) 1 calc R U P B 1
C33 C 0.8853(7) 0.3820(5) 0.1669(5) 0.068(2) Uani 0.691(5) 1 d D U P B 1
H33A H 0.910192 0.336078 0.136812 0.082 Uiso 0.691(5) 1 calc R U P B 1
H33B H 0.919834 0.426632 0.138329 0.082 Uiso 0.691(5) 1 calc R U P B 1
C34 C 0.9515(10) 0.3785(6) 0.2497(6) 0.064(3) Uani 0.691(5) 1 d D U P B 1
H34A H 0.923056 0.422763 0.281361 0.076 Uiso 0.691(5) 1 calc R U P B 1
H34B H 0.922576 0.331936 0.277214 0.076 Uiso 0.691(5) 1 calc R U P B 1
C35 C 1.0977(11) 0.3785(8) 0.2475(10) 0.071(3) Uani 0.691(5) 1 d D U P B 1
H35A H 1.126344 0.337678 0.212259 0.107 Uiso 0.691(5) 1 calc R U P B 1
H35B H 1.134371 0.370204 0.301512 0.107 Uiso 0.691(5) 1 calc R U P B 1
H35C H 1.127798 0.427518 0.227292 0.107 Uiso 0.691(5) 1 calc R U P B 1
Si1' Si 0.5143(8) 0.3448(5) 0.1882(5) 0.0492(7) Uani 0.309(5) 1 d D U P B 2
C21' C 0.4421(14) 0.4031(8) 0.1045(6) 0.053(3) Uani 0.309(5) 1 d D U P B 2
H21C H 0.347368 0.408346 0.112508 0.064 Uiso 0.309(5) 1 calc R U P B 2
H21D H 0.480689 0.454641 0.107290 0.064 Uiso 0.309(5) 1 calc R U P B 2
C22' C 0.4617(17) 0.3716(8) 0.0229(6) 0.063(3) Uani 0.309(5) 1 d D U P B 2
H22C H 0.421625 0.320486 0.019353 0.075 Uiso 0.309(5) 1 calc R U P B 2
H22D H 0.556277 0.365783 0.014701 0.075 Uiso 0.309(5) 1 calc R U P B 2
C23' C 0.4031(17) 0.4215(8) -0.0438(6) 0.072(3) Uani 0.309(5) 1 d D U P B 2
H23C H 0.312137 0.433447 -0.030138 0.086 Uiso 0.309(5) 1 calc R U P B 2
H23D H 0.451699 0.470124 -0.043585 0.086 Uiso 0.309(5) 1 calc R U P B 2
C24' C 0.401(2) 0.3903(10) -0.1288(7) 0.099(3) Uani 0.309(5) 1 d D U P B 2
H24C H 0.360931 0.429427 -0.164146 0.118 Uiso 0.309(5) 1 calc R U P B 2
H24D H 0.492838 0.384658 -0.144663 0.118 Uiso 0.309(5) 1 calc R U P B 2
C25' C 0.333(2) 0.3168(11) -0.1464(12) 0.095(3) Uani 0.309(5) 1 d D U P B 2
H25D H 0.340769 0.304471 -0.203110 0.143 Uiso 0.309(5) 1 calc R U P B 2
H25E H 0.373876 0.276304 -0.113932 0.143 Uiso 0.309(5) 1 calc R U P B 2
H25F H 0.241247 0.321318 -0.133521 0.143 Uiso 0.309(5) 1 calc R U P B 2
C26' C 0.4503(16) 0.2551(7) 0.1781(9) 0.086(4) Uani 0.309(5) 1 d D U P B 2
H26C H 0.396791 0.253675 0.127923 0.103 Uiso 0.309(5) 1 calc R U P B 2
H26D H 0.523460 0.219180 0.171778 0.103 Uiso 0.309(5) 1 calc R U P B 2
C27' C 0.3705(16) 0.2272(10) 0.2423(11) 0.088(4) Uani 0.309(5) 1 d D U P B 2
H27C H 0.306179 0.190711 0.219363 0.106 Uiso 0.309(5) 1 calc R U P B 2
H27D H 0.321323 0.270533 0.264014 0.106 Uiso 0.309(5) 1 calc R U P B 2
C28' C 0.445(2) 0.1882(11) 0.3115(11) 0.096(4) Uani 0.309(5) 1 d D U P B 2
H28C H 0.434465 0.218655 0.360581 0.115 Uiso 0.309(5) 1 calc R U P B 2
H28D H 0.538924 0.187498 0.299707 0.115 Uiso 0.309(5) 1 calc R U P B 2
C29' C 0.400(2) 0.1059(10) 0.3275(14) 0.108(5) Uani 0.309(5) 1 d D U P B 2
H29C H 0.372726 0.082806 0.275659 0.130 Uiso 0.309(5) 1 calc R U P B 2
H29D H 0.475732 0.076699 0.348555 0.130 Uiso 0.309(5) 1 calc R U P B 2
C30' C 0.292(3) 0.0960(17) 0.383(2) 0.168(8) Uani 0.309(5) 1 d D U P B 2
H30D H 0.271731 0.041733 0.388720 0.252 Uiso 0.309(5) 1 calc R U P B 2
H30E H 0.317521 0.116725 0.435816 0.252 Uiso 0.309(5) 1 calc R U P B 2
H30F H 0.214135 0.122855 0.362651 0.252 Uiso 0.309(5) 1 calc R U P B 2
C31' C 0.6952(10) 0.3366(9) 0.1767(14) 0.053(4) Uani 0.309(5) 1 d D U P B 2
H31C H 0.733872 0.310285 0.224018 0.064 Uiso 0.309(5) 1 calc R U P B 2
H31D H 0.712520 0.305140 0.129124 0.064 Uiso 0.309(5) 1 calc R U P B 2
C32' C 0.7591(13) 0.4118(10) 0.1679(16) 0.063(4) Uani 0.309(5) 1 d D U P B 2
H32C H 0.727318 0.446673 0.209434 0.076 Uiso 0.309(5) 1 calc R U P B 2
H32D H 0.734046 0.433422 0.115116 0.076 Uiso 0.309(5) 1 calc R U P B 2
C33' C 0.9091(13) 0.4067(11) 0.1755(11) 0.063(4) Uani 0.309(5) 1 d D U P B 2
H33C H 0.945720 0.458709 0.179297 0.076 Uiso 0.309(5) 1 calc R U P B 2
H33D H 0.942668 0.382694 0.126763 0.076 Uiso 0.309(5) 1 calc R U P B 2
C34' C 0.956(2) 0.3603(16) 0.2495(14) 0.060(4) Uani 0.309(5) 1 d D U P B 2
H34C H 0.918910 0.383258 0.297831 0.072 Uiso 0.309(5) 1 calc R U P B 2
H34D H 0.921467 0.307892 0.244512 0.072 Uiso 0.309(5) 1 calc R U P B 2
C35' C 1.101(2) 0.3571(19) 0.2598(19) 0.061(6) Uani 0.309(5) 1 d D U P B 2
H35D H 1.124221 0.327060 0.307445 0.092 Uiso 0.309(5) 1 calc R U P B 2
H35E H 1.138062 0.333296 0.212745 0.092 Uiso 0.309(5) 1 calc R U P B 2
H35F H 1.135503 0.408719 0.266104 0.092 Uiso 0.309(5) 1 calc R U P B 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 C6 1.397(9) 3_666 ?
C1 C2 1.400(6) . ?
C1 C2' 1.404(8) . ?
C1 C6' 1.409(15) 3_666 ?
C1 C19 1.426(5) . ?
C2 C6 1.402(6) . ?
C2 S3 1.752(15) . ?
S3 C4 1.781(16) . ?
C4 C5 1.319(16) . ?
C4 C7 1.44(2) . ?
C5 C6 1.431(14) . ?
C5 H5 0.9500 . ?
C7 C18 1.386(18) . ?
C7 S8 1.708(16) . ?
S8 C9 1.702(10) . ?
C9 C10 1.366(12) . ?
C9 C17 1.398(8) . ?
C10 C11 1.403(11) . ?
C10 H10 0.9500 . ?
C11 C15 1.400(8) . ?
C11 C12 1.495(10) . ?
C12 C13 1.355(10) . ?
C12 H12 0.9500 . ?
C13 S14 1.642(8) . ?
C13 H13 0.9500 . ?
S14 C15 1.698(8) . ?
C15 C16 1.382(10) . ?
C16 C17 1.443(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.481(12) . ?
C18 H18 0.9500 . ?
C6' C2' 1.403(8) . ?
C6' S5' 1.757(19) . ?
S5' C4' 1.79(2) . ?
C4' C3' 1.32(2) . ?
C4' C7' 1.46(4) . ?
C3' C2' 1.437(17) . ?
C3' H3' 0.9500 . ?
C7' C8' 1.38(3) . ?
C7' S18' 1.67(3) . ?
C8' C9' 1.484(14) . ?
C8' H8' 0.9500 . ?
C9' C17' 1.399(9) . ?
C9' C10' 1.453(14) . ?
C10' C11' 1.381(12) . ?
C10' H10' 0.9500 . ?
C11' C15' 1.395(10) . ?
C11' S12' 1.694(10) . ?
S12' C13' 1.627(11) . ?
C13' C14' 1.361(12) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.496(12) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.399(13) . ?
C16' C17' 1.355(15) . ?
C16' H16' 0.9500 . ?
C17' S18' 1.694(13) . ?
C19 C20 1.204(5) . ?
C20 Si1 1.849(5) . ?
C20 Si1' 1.878(11) . ?
Si1 C26 1.727(7) . ?
Si1 C21 1.849(6) . ?
Si1 C31 1.869(6) . ?
C21 C22 1.500(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.546(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.574(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.488(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.472(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.565(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.570(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.488(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.489(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.535(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.527(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.503(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Si1' C26' 1.715(10) . ?
Si1' C21' 1.871(9) . ?
Si1' C31' 1.879(9) . ?
C21' C22' 1.494(8) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' C23' 1.529(9) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' C24' 1.526(9) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25' 1.493(9) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' C27' 1.456(9) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' C28' 1.531(9) . ?
C27' H27C 0.9900 . ?
C27' H27D 0.9900 . ?
C28' C29' 1.547(10) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' C30' 1.484(10) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' C32' 1.486(9) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C32' C33' 1.544(9) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33' C34' 1.547(9) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' C35' 1.496(9) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 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
C6 C1 C2 117.1(4) 3_666 . ?
C6 C1 C6' 6(2) 3_666 3_666 ?
C2 C1 C6' 113.2(16) . 3_666 ?
C2' C1 C6' 117.4(5) . 3_666 ?
C6 C1 C19 120.7(7) 3_666 . ?
C2 C1 C19 122.1(7) . . ?
C2' C1 C19 118.0(12) . . ?
C6' C1 C19 124.6(10) 3_666 . ?
C1 C2 C6 124.9(13) . . ?
C1 C2 S3 117.8(10) . . ?
C6 C2 S3 117.3(6) . . ?
C2 S3 C4 87.5(5) . . ?
C5 C4 C7 128.9(14) . . ?
C5 C4 S3 110.8(5) . . ?
C7 C4 S3 120.2(11) . . ?
C4 C5 C6 119.8(10) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C2 117.9(12) 3_666 . ?
C1 C6 C5 137.5(13) 3_666 . ?
C2 C6 C5 104.2(7) . . ?
C18 C7 C4 125.5(14) . . ?
C18 C7 S8 112.3(13) . . ?
C4 C7 S8 122.1(13) . . ?
C9 S8 C7 93.4(7) . . ?
C10 C9 C17 116.5(11) . . ?
C10 C9 S8 131.4(8) . . ?
C17 C9 S8 112.0(9) . . ?
C9 C10 C11 121.2(9) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C15 C11 C10 121.3(9) . . ?
C15 C11 C12 111.0(7) . . ?
C10 C11 C12 127.6(7) . . ?
C13 C12 C11 109.5(6) . . ?
C13 C12 H12 125.3 . . ?
C11 C12 H12 125.3 . . ?
C12 C13 S14 115.0(5) . . ?
C12 C13 H13 122.5 . . ?
S14 C13 H13 122.5 . . ?
C13 S14 C15 94.3(3) . . ?
C16 C15 C11 120.6(9) . . ?
C16 C15 S14 129.2(7) . . ?
C11 C15 S14 110.2(6) . . ?
C15 C16 C17 115.5(9) . . ?
C15 C16 H16 122.2 . . ?
C17 C16 H16 122.2 . . ?
C9 C17 C16 124.8(11) . . ?
C9 C17 C18 111.0(9) . . ?
C16 C17 C18 124.0(9) . . ?
C7 C18 C17 111.1(9) . . ?
C7 C18 H18 124.4 . . ?
C17 C18 H18 124.4 . . ?
C2' C6' S5' 120.2(9) . . ?
C1 C6' S5' 113.5(15) 3_666 . ?
C6' S5' C4' 85.3(7) . . ?
C3' C4' C7' 128(2) . . ?
C3' C4' S5' 111.5(7) . . ?
C7' C4' S5' 120.4(18) . . ?
C4' C3' C2' 120.7(12) . . ?
C4' C3' H3' 119.6 . . ?
C2' C3' H3' 119.6 . . ?
C6' C2' C1 117(2) . . ?
C6' C2' C3' 101.7(8) . . ?
C1 C2' C3' 141(2) . . ?
C8' C7' C4' 125(2) . . ?
C8' C7' S18' 112(2) . . ?
C4' C7' S18' 123(2) . . ?
C7' C8' C9' 111.7(16) . . ?
C7' C8' H8' 124.1 . . ?
C9' C8' H8' 124.1 . . ?
C17' C9' C10' 127.1(15) . . ?
C17' C9' C8' 109.2(12) . . ?
C10' C9' C8' 123.5(11) . . ?
C11' C10' C9' 113.2(11) . . ?
C11' C10' H10' 123.4 . . ?
C9' C10' H10' 123.4 . . ?
C10' C11' C15' 121.2(11) . . ?
C10' C11' S12' 128.8(9) . . ?
C15' C11' S12' 110.0(9) . . ?
C13' S12' C11' 94.9(5) . . ?
C14' C13' S12' 114.4(7) . . ?
C14' C13' H13' 122.8 . . ?
S12' C13' H13' 122.8 . . ?
C13' C14' C15' 109.5(8) . . ?
C13' C14' H14' 125.2 . . ?
C15' C14' H14' 125.2 . . ?
C11' C15' C16' 121.8(12) . . ?
C11' C15' C14' 110.9(9) . . ?
C16' C15' C14' 127.3(10) . . ?
C17' C16' C15' 121.7(13) . . ?
C17' C16' H16' 119.1 . . ?
C15' C16' H16' 119.1 . . ?
C16' C17' C9' 114.9(14) . . ?
C16' C17' S18' 132.5(11) . . ?
C9' C17' S18' 112.6(12) . . ?
C7' S18' C17' 93.8(12) . . ?
C20 C19 C1 176.8(4) . . ?
C19 C20 Si1 172.9(4) . . ?
C19 C20 Si1' 167.9(5) . . ?
C26 Si1 C21 108.9(3) . . ?
C26 Si1 C20 111.3(3) . . ?
C21 Si1 C20 109.1(3) . . ?
C26 Si1 C31 111.3(3) . . ?
C21 Si1 C31 112.9(4) . . ?
C20 Si1 C31 103.3(3) . . ?
C22 C21 Si1 116.0(5) . . ?
C22 C21 H21A 108.3 . . ?
Si1 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
Si1 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 C23 112.9(6) . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 113.2(7) . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 109.2(8) . . ?
C25 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
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 . . ?
C27 C26 Si1 113.8(4) . . ?
C27 C26 H26A 108.8 . . ?
Si1 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
Si1 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 112.7(5) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 C29 113.6(6) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 115.1(8) . . ?
C30 C29 H29A 108.5 . . ?
C28 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C28 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
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 . . ?
C32 C31 Si1 114.2(4) . . ?
C32 C31 H31A 108.7 . . ?
Si1 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
Si1 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 C33 115.7(6) . . ?
C31 C32 H32A 108.4 . . ?
C33 C32 H32A 108.4 . . ?
C31 C32 H32B 108.4 . . ?
C33 C32 H32B 108.4 . . ?
H32A C32 H32B 107.4 . . ?
C34 C33 C32 115.6(6) . . ?
C34 C33 H33A 108.4 . . ?
C32 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C32 C33 H33B 108.4 . . ?
H33A C33 H33B 107.4 . . ?
C35 C34 C33 113.2(7) . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
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 . . ?
C26' Si1' C21' 106.7(7) . . ?
C26' Si1' C20 113.3(7) . . ?
C21' Si1' C20 110.3(6) . . ?
C26' Si1' C31' 107.2(8) . . ?
C21' Si1' C31' 109.6(7) . . ?
C20 Si1' C31' 109.7(8) . . ?
C22' C21' Si1' 114.9(8) . . ?
C22' C21' H21C 108.5 . . ?
Si1' C21' H21C 108.5 . . ?
C22' C21' H21D 108.5 . . ?
Si1' C21' H21D 108.5 . . ?
H21C C21' H21D 107.5 . . ?
C21' C22' C23' 113.2(9) . . ?
C21' C22' H22C 108.9 . . ?
C23' C22' H22C 108.9 . . ?
C21' C22' H22D 108.9 . . ?
C23' C22' H22D 108.9 . . ?
H22C C22' H22D 107.7 . . ?
C24' C23' C22' 117.9(10) . . ?
C24' C23' H23C 107.8 . . ?
C22' C23' H23C 107.8 . . ?
C24' C23' H23D 107.8 . . ?
C22' C23' H23D 107.8 . . ?
H23C C23' H23D 107.2 . . ?
C25' C24' C23' 119.2(11) . . ?
C25' C24' H24C 107.5 . . ?
C23' C24' H24C 107.5 . . ?
C25' C24' H24D 107.5 . . ?
C23' C24' H24D 107.5 . . ?
H24C C24' H24D 107.0 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C27' C26' Si1' 117.4(12) . . ?
C27' C26' H26C 108.0 . . ?
Si1' C26' H26C 108.0 . . ?
C27' C26' H26D 108.0 . . ?
Si1' C26' H26D 108.0 . . ?
H26C C26' H26D 107.2 . . ?
C26' C27' C28' 115.5(11) . . ?
C26' C27' H27C 108.4 . . ?
C28' C27' H27C 108.4 . . ?
C26' C27' H27D 108.4 . . ?
C28' C27' H27D 108.4 . . ?
H27C C27' H27D 107.5 . . ?
C27' C28' C29' 113.9(11) . . ?
C27' C28' H28C 108.8 . . ?
C29' C28' H28C 108.8 . . ?
C27' C28' H28D 108.8 . . ?
C29' C28' H28D 108.8 . . ?
H28C C28' H28D 107.7 . . ?
C30' C29' C28' 117.0(13) . . ?
C30' C29' H29C 108.1 . . ?
C28' C29' H29C 108.1 . . ?
C30' C29' H29D 108.1 . . ?
C28' C29' H29D 108.1 . . ?
H29C C29' H29D 107.3 . . ?
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 . . ?
C32' C31' Si1' 112.5(9) . . ?
C32' C31' H31C 109.1 . . ?
Si1' C31' H31C 109.1 . . ?
C32' C31' H31D 109.1 . . ?
Si1' C31' H31D 109.1 . . ?
H31C C31' H31D 107.8 . . ?
C31' C32' C33' 112.5(9) . . ?
C31' C32' H32C 109.1 . . ?
C33' C32' H32C 109.1 . . ?
C31' C32' H32D 109.1 . . ?
C33' C32' H32D 109.1 . . ?
H32C C32' H32D 107.8 . . ?
C32' C33' C34' 112.3(10) . . ?
C32' C33' H33C 109.1 . . ?
C34' C33' H33C 109.1 . . ?
C32' C33' H33D 109.1 . . ?
C34' C33' H33D 109.1 . . ?
H33C C33' H33D 107.9 . . ?
C35' C34' C33' 113.3(11) . . ?
C35' C34' H34C 108.9 . . ?
C33' C34' H34C 108.9 . . ?
C35' C34' H34D 108.9 . . ?
C33' C34' H34D 108.9 . . ?
H34C C34' H34D 107.7 . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 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
C6 C1 C2 C6 3(2) 3_666 . . . ?
C19 C1 C2 C6 -179.4(12) . . . . ?
C6 C1 C2 S3 -177.9(13) 3_666 . . . ?
C19 C1 C2 S3 -0.5(7) . . . . ?
C1 C2 S3 C4 -179.4(10) . . . . ?
C6 C2 S3 C4 -0.5(15) . . . . ?
C2 S3 C4 C5 -3.2(19) . . . . ?
C2 S3 C4 C7 -180(2) . . . . ?
C7 C4 C5 C6 -177(2) . . . . ?
S3 C4 C5 C6 6(3) . . . . ?
C1 C2 C6 C1 -3(2) . . . 3_666 ?
S3 C2 C6 C1 177.9(14) . . . 3_666 ?
C1 C2 C6 C5 -177.5(10) . . . . ?
S3 C2 C6 C5 3.6(18) . . . . ?
C4 C5 C6 C1 -179(2) . . . 3_666 ?
C4 C5 C6 C2 -6(3) . . . . ?
C5 C4 C7 C18 -178(2) . . . . ?
S3 C4 C7 C18 -2(3) . . . . ?
C5 C4 C7 S8 -2(4) . . . . ?
S3 C4 C7 S8 174.4(14) . . . . ?
C18 C7 S8 C9 -2.6(13) . . . . ?
C4 C7 S8 C9 -179.5(19) . . . . ?
C7 S8 C9 C10 177.1(17) . . . . ?
C7 S8 C9 C17 1.1(14) . . . . ?
C17 C9 C10 C11 -2(2) . . . . ?
S8 C9 C10 C11 -178.2(12) . . . . ?
C9 C10 C11 C15 3(2) . . . . ?
C9 C10 C11 C12 -179.4(12) . . . . ?
C15 C11 C12 C13 -1.3(12) . . . . ?
C10 C11 C12 C13 -179.1(12) . . . . ?
C11 C12 C13 S14 1.4(11) . . . . ?
C12 C13 S14 C15 -0.9(9) . . . . ?
C10 C11 C15 C16 -1.6(18) . . . . ?
C12 C11 C15 C16 -179.6(11) . . . . ?
C10 C11 C15 S14 178.6(9) . . . . ?
C12 C11 C15 S14 0.6(11) . . . . ?
C13 S14 C15 C16 -179.6(13) . . . . ?
C13 S14 C15 C11 0.1(9) . . . . ?
C11 C15 C16 C17 -0.2(19) . . . . ?
S14 C15 C16 C17 179.5(11) . . . . ?
C10 C9 C17 C16 0(2) . . . . ?
S8 C9 C17 C16 177.1(13) . . . . ?
C10 C9 C17 C18 -176.0(13) . . . . ?
S8 C9 C17 C18 0.7(16) . . . . ?
C15 C16 C17 C9 1(2) . . . . ?
C15 C16 C17 C18 176.8(12) . . . . ?
C4 C7 C18 C17 -180(2) . . . . ?
S8 C7 C18 C17 3.4(16) . . . . ?
C9 C17 C18 C7 -2.6(17) . . . . ?
C16 C17 C18 C7 -179.0(15) . . . . ?
C2' C6' S5' C4' 8(3) . . . . ?
C1 C6' S5' C4' 178(3) 3_666 . . . ?
C6' S5' C4' C3' -7(4) . . . . ?
C6' S5' C4' C7' 178(4) . . . . ?
C7' C4' C3' C2' 180(3) . . . . ?
S5' C4' C3' C2' 5(4) . . . . ?
C1 C6' C2' C1 6(4) 3_666 . . . ?
S5' C6' C2' C1 175(2) . . . . ?
C1 C6' C2' C3' -175(3) 3_666 . . . ?
S5' C6' C2' C3' -6(3) . . . . ?
C6' C1 C2' C6' -6(4) 3_666 . . . ?
C19 C1 C2' C6' 176(2) . . . . ?
C6' C1 C2' C3' 177(3) 3_666 . . . ?
C19 C1 C2' C3' -1.6(17) . . . . ?
C4' C3' C2' C6' 0(3) . . . . ?
C4' C3' C2' C1 178(3) . . . . ?
C3' C4' C7' C8' -176(4) . . . . ?
S5' C4' C7' C8' -2(6) . . . . ?
C3' C4' C7' S18' 0(7) . . . . ?
S5' C4' C7' S18' 174(2) . . . . ?
C4' C7' C8' C9' -179(3) . . . . ?
S18' C7' C8' C9' 5(3) . . . . ?
C7' C8' C9' C17' -3(3) . . . . ?
C7' C8' C9' C10' -178(3) . . . . ?
C17' C9' C10' C11' 5(4) . . . . ?
C8' C9' C10' C11' 179(2) . . . . ?
C9' C10' C11' C15' -4(3) . . . . ?
C9' C10' C11' S12' 178.3(17) . . . . ?
C10' C11' S12' C13' -177.1(19) . . . . ?
C15' C11' S12' C13' 4.7(15) . . . . ?
C11' S12' C13' C14' -5.5(17) . . . . ?
S12' C13' C14' C15' 5(2) . . . . ?
C10' C11' C15' C16' 2(3) . . . . ?
S12' C11' C15' C16' -179.7(19) . . . . ?
C10' C11' C15' C14' 178.9(17) . . . . ?
S12' C11' C15' C14' -2.7(18) . . . . ?
C13' C14' C15' C11' -1(2) . . . . ?
C13' C14' C15' C16' 176(2) . . . . ?
C11' C15' C16' C17' 0(4) . . . . ?
C14' C15' C16' C17' -177(2) . . . . ?
C15' C16' C17' C9' 1(4) . . . . ?
C15' C16' C17' S18' -177(2) . . . . ?
C10' C9' C17' C16' -3(4) . . . . ?
C8' C9' C17' C16' -178(2) . . . . ?
C10' C9' C17' S18' 175(2) . . . . ?
C8' C9' C17' S18' 0(3) . . . . ?
C8' C7' S18' C17' -4(2) . . . . ?
C4' C7' S18' C17' 179(3) . . . . ?
C16' C17' S18' C7' -180(3) . . . . ?
C9' C17' S18' C7' 2(2) . . . . ?
C26 Si1 C21 C22 -66.5(7) . . . . ?
C20 Si1 C21 C22 171.8(5) . . . . ?
C31 Si1 C21 C22 57.6(7) . . . . ?
Si1 C21 C22 C23 173.2(6) . . . . ?
C21 C22 C23 C24 -172.5(7) . . . . ?
C22 C23 C24 C25 -68.9(12) . . . . ?
C21 Si1 C26 C27 178.7(5) . . . . ?
C20 Si1 C26 C27 -61.0(5) . . . . ?
C31 Si1 C26 C27 53.7(6) . . . . ?
Si1 C26 C27 C28 156.6(6) . . . . ?
C26 C27 C28 C29 -178.2(7) . . . . ?
C27 C28 C29 C30 179.7(8) . . . . ?
C26 Si1 C31 C32 176.5(7) . . . . ?
C21 Si1 C31 C32 53.7(8) . . . . ?
C20 Si1 C31 C32 -64.0(7) . . . . ?
Si1 C31 C32 C33 170.8(6) . . . . ?
C31 C32 C33 C34 -75.1(11) . . . . ?
C32 C33 C34 C35 -176.2(9) . . . . ?
C19 C20 Si1' C26' 140(2) . . . . ?
C19 C20 Si1' C21' -101(2) . . . . ?
C19 C20 Si1' C31' 20(2) . . . . ?
C26' Si1' C21' C22' -55.6(14) . . . . ?
C20 Si1' C21' C22' -179.0(11) . . . . ?
C31' Si1' C21' C22' 60.2(15) . . . . ?
Si1' C21' C22' C23' -179.1(12) . . . . ?
C21' C22' C23' C24' -172.2(14) . . . . ?
C22' C23' C24' C25' 58(3) . . . . ?
C21' Si1' C26' C27' -117.1(13) . . . . ?
C20 Si1' C26' C27' 4.5(14) . . . . ?
C31' Si1' C26' C27' 125.5(14) . . . . ?
Si1' C26' C27' C28' -87.0(17) . . . . ?
C26' C27' C28' C29' -122.9(17) . . . . ?
C27' C28' C29' C30' -89(3) . . . . ?
C26' Si1' C31' C32' 168.5(16) . . . . ?
C21' Si1' C31' C32' 53.0(19) . . . . ?
C20 Si1' C31' C32' -68.2(18) . . . . ?
Si1' C31' C32' C33' 168.5(14) . . . . ?
C31' C32' C33' C34' -48(3) . . . . ?
C32' C33' C34' C35' -178(2) . . . . ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.062

