# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_k13119
_database_code_depnum_ccdc_archive 'CCDC 1412861'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H36 S2 Si'
_chemical_formula_sum            'C32 H36 S2 Si'
_chemical_formula_weight         512.82

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      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                   13.8929(1)
_cell_length_b                   8.6826(1)
_cell_length_c                   24.1422(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.5718(4)
_cell_angle_gamma                90
_cell_volume                     2791.23(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    73441
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.253
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
The crystal was mounted with polyisobutene oil on the tip of a fine glass 
fibre, fastened in a copper mounting pin with electrical solder.  It was 
placed directly into the cold stream of a liquid nitrogen based cryostat, 
according to published methods (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            74901
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.531
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000

_reflns_number_total             6415
_reflns_number_gt                4301
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_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 routines in Platon (Spek, 2009), 
by the R-tensor (Parkin, 2000), and 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)+(0.1181P)²+0.9426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6415
_refine_ls_number_parameters     368
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.2216
_refine_ls_wR_factor_gt          0.1991
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.161
_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 0.52456(7) 0.81780(11) 0.28734(4) 0.0636(3) Uani 1 1 d D . . . .
C1 C 0.49405(16) 0.4503(3) 0.41165(9) 0.0319(5) Uani 1 1 d . . . . .
C2 C 0.57797(15) 0.3532(3) 0.43216(9) 0.0316(5) Uani 1 1 d . . . . .
C3 C 0.66439(17) 0.3661(3) 0.41198(10) 0.0363(5) Uani 1 1 d . . . . .
H3 H 0.6672 0.4431 0.3845 0.044 Uiso 1 1 calc R U . A 1
C4 C 0.74308(16) 0.2678(3) 0.43208(11) 0.0383(5) Uani 0.708(3) 1 d D U P B 1
S5 S 0.85345(9) 0.26338(16) 0.41038(6) 0.0469(4) Uani 0.708(3) 1 d D U P B 1
C6 C 0.8976(5) 0.1098(8) 0.4574(5) 0.0493(14) Uani 0.708(3) 1 d D U P B 1
H6 H 0.9606 0.0614 0.4616 0.059 Uiso 0.708(3) 1 calc R U P B 1
C7 C 0.8324(8) 0.0657(15) 0.4879(6) 0.0505(10) Uani 0.708(3) 1 d D U P B 1
H7 H 0.8465 -0.0151 0.5155 0.061 Uiso 0.708(3) 1 calc R U P B 1
C8 C 0.74218(16) 0.1523(3) 0.47413(11) 0.0383(5) Uani 0.708(3) 1 d D U P B 1
C4' C 0.74308(16) 0.2678(3) 0.43208(11) 0.0383(5) Uani 0.292(3) 1 d D U P B 2
C5' C 0.8347(10) 0.2614(19) 0.4197(7) 0.0469(4) Uani 0.292(3) 1 d D U P B 2
H5' H 0.8515 0.3297 0.3931 0.056 Uiso 0.292(3) 1 calc R U P B 2
C6' C 0.8991(14) 0.149(2) 0.4486(12) 0.0493(14) Uani 0.292(3) 1 d D U P B 2
H6' H 0.9639 0.1321 0.4440 0.059 Uiso 0.292(3) 1 calc R U P B 2
S7' S 0.8490(5) 0.0417(9) 0.4945(4) 0.0505(10) Uani 0.292(3) 1 d D U P B 2
C8' C 0.74218(16) 0.1523(3) 0.47413(11) 0.0383(5) Uani 0.292(3) 1 d D U P B 2
C9 C 0.66050(17) 0.1380(3) 0.49501(10) 0.0364(5) Uani 1 1 d . . . . .
H9 H 0.6605 0.0622 0.5234 0.044 Uiso 1 1 calc R U . B 1
C10 C 0.57549(16) 0.2363(3) 0.47427(9) 0.0324(5) Uani 1 1 d . . . . .
C11 C 0.49063(16) 0.2223(3) 0.49366(10) 0.0338(5) Uani 1 1 d . . . . .
H11 H 0.4900 0.1465 0.5219 0.041 Uiso 1 1 calc R U . . .
C12 C 0.40657(16) 0.3158(3) 0.47299(9) 0.0321(5) Uani 1 1 d . . . . .
C13 C 0.31966(17) 0.2970(3) 0.49233(10) 0.0379(5) Uani 1 1 d . . . . .
H13 H 0.3185 0.2207 0.5203 0.046 Uiso 1 1 calc R U . C 1
C14 C 0.23820(16) 0.3887(3) 0.47055(10) 0.0370(5) Uani 0.757(3) 1 d D U P D 1
S15 S 0.12520(9) 0.37993(16) 0.48837(7) 0.0461(4) Uani 0.757(3) 1 d D U P D 1
C16 C 0.0786(5) 0.5347(10) 0.4414(5) 0.0484(12) Uani 0.757(3) 1 d D U P D 1
H16 H 0.0134 0.5768 0.4359 0.058 Uiso 0.757(3) 1 calc R U P D 1
C17 C 0.1417(8) 0.5865(15) 0.4147(5) 0.0510(13) Uani 0.757(3) 1 d D U P D 1
H17 H 0.1258 0.6696 0.3880 0.061 Uiso 0.757(3) 1 calc R U P D 1
C18 C 0.23871(16) 0.5067(3) 0.42887(10) 0.0379(5) Uani 0.757(3) 1 d D U P D 1
C14' C 0.23820(16) 0.3887(3) 0.47055(10) 0.0370(5) Uani 0.243(3) 1 d D U P D 2
C15' C 0.1386(12) 0.404(2) 0.4804(10) 0.0461(4) Uani 0.243(3) 1 d D U P D 2
H15' H 0.1203 0.3433 0.5086 0.055 Uiso 0.243(3) 1 calc R U P D 2
C16' C 0.0774(17) 0.503(4) 0.4492(17) 0.0484(12) Uani 0.243(3) 1 d D U P D 2
H16' H 0.0106 0.5154 0.4511 0.058 Uiso 0.243(3) 1 calc R U P D 2
S17' S 0.1269(7) 0.6126(11) 0.4028(4) 0.0510(13) Uani 0.243(3) 1 d D U P D 2
C18' C 0.23871(16) 0.5067(3) 0.42887(10) 0.0379(5) Uani 0.243(3) 1 d D U P D 2
C19 C 0.32104(17) 0.5277(3) 0.40961(10) 0.0371(5) Uani 1 1 d . . . . .
H19 H 0.3208 0.6056 0.3819 0.045 Uiso 1 1 calc R U . D 1
C20 C 0.40696(15) 0.4334(3) 0.43080(9) 0.0321(5) Uani 1 1 d . . . . .
C21 C 0.49821(17) 0.5702(3) 0.37118(10) 0.0385(5) Uani 1 1 d . . . . .
C22 C 0.5063(2) 0.6699(3) 0.33816(12) 0.0495(6) Uani 1 1 d . . . . .
C23 C 0.6634(2) 0.8059(4) 0.29253(13) 0.0697(9) Uani 1 1 d D . . . .
H23 H 0.6749 0.6978 0.2816 0.084 Uiso 1 1 calc R U . . .
C24 C 0.6916(3) 0.9106(6) 0.24693(18) 0.1049(15) Uani 1 1 d D . . . .
H24A H 0.6989 1.0173 0.2607 0.157 Uiso 1 1 calc R U . . .
H24B H 0.6385 0.9049 0.2102 0.157 Uiso 1 1 calc R U . . .
H24C H 0.7551 0.8753 0.2413 0.157 Uiso 1 1 calc R U . . .
C25 C 0.7326(3) 0.8287(4) 0.35141(14) 0.0738(9) Uani 1 1 d D . . . .
H25A H 0.7058 0.7712 0.3792 0.089 Uiso 1 1 calc R U . . .
H25B H 0.7327 0.9393 0.3613 0.089 Uiso 1 1 calc R U . . .
C26 C 0.8406(3) 0.7781(5) 0.35938(17) 0.0850(11) Uani 1 1 d D . . . .
H26A H 0.8422 0.6672 0.3522 0.128 Uiso 1 1 calc R U . . .
H26B H 0.8808 0.8005 0.3990 0.128 Uiso 1 1 calc R U . . .
H26C H 0.8682 0.8339 0.3321 0.128 Uiso 1 1 calc R U . . .
C27 C 0.4428(4) 0.7723(6) 0.2141(2) 0.0742(16) Uani 0.670(4) 1 d D U P E 1
H27 H 0.4500 0.8555 0.1870 0.089 Uiso 0.670(4) 1 calc R U P E 1
C28 C 0.3303(5) 0.7639(9) 0.2145(3) 0.101(2) Uani 0.670(4) 1 d D U P E 1
H28A H 0.2871 0.7524 0.1748 0.152 Uiso 0.670(4) 1 calc R U P E 1
H28B H 0.3124 0.8586 0.2312 0.152 Uiso 0.670(4) 1 calc R U P E 1
H28C H 0.3210 0.6753 0.2376 0.152 Uiso 0.670(4) 1 calc R U P E 1
C29 C 0.4769(5) 0.6233(7) 0.1950(2) 0.0813(15) Uani 0.670(4) 1 d D U P E 1
H29A H 0.4753 0.5437 0.2241 0.098 Uiso 0.670(4) 1 calc R U P E 1
H29B H 0.5477 0.6353 0.1949 0.098 Uiso 0.670(4) 1 calc R U P E 1
C30 C 0.4179(5) 0.5646(8) 0.1367(2) 0.0929(17) Uani 0.670(4) 1 d D U P E 1
H30A H 0.4549 0.4804 0.1250 0.139 Uiso 0.670(4) 1 calc R U P E 1
H30B H 0.4079 0.6482 0.1084 0.139 Uiso 0.670(4) 1 calc R U P E 1
H30C H 0.3525 0.5268 0.1387 0.139 Uiso 0.670(4) 1 calc R U P E 1
C27' C 0.4665(8) 0.7153(13) 0.2128(5) 0.0742(16) Uani 0.330(4) 1 d D U P E 2
H27' H 0.4699 0.7947 0.1834 0.089 Uiso 0.330(4) 1 calc R U P E 2
C28' C 0.5268(10) 0.5743(16) 0.1986(7) 0.101(2) Uani 0.330(4) 1 d D U P E 2
H28D H 0.5907 0.5640 0.2289 0.152 Uiso 0.330(4) 1 calc R U P E 2
H28E H 0.5399 0.5911 0.1613 0.152 Uiso 0.330(4) 1 calc R U P E 2
H28F H 0.4872 0.4800 0.1968 0.152 Uiso 0.330(4) 1 calc R U P E 2
C29' C 0.3578(7) 0.6753(15) 0.1985(4) 0.0813(15) Uani 0.330(4) 1 d D U P E 2
H29C H 0.3206 0.7711 0.2009 0.098 Uiso 0.330(4) 1 calc R U P E 2
H29D H 0.3491 0.6056 0.2292 0.098 Uiso 0.330(4) 1 calc R U P E 2
C30' C 0.3079(9) 0.6012(15) 0.1415(4) 0.0929(17) Uani 0.330(4) 1 d D U P E 2
H30D H 0.2369 0.6307 0.1289 0.139 Uiso 0.330(4) 1 calc R U P E 2
H30E H 0.3134 0.4890 0.1455 0.139 Uiso 0.330(4) 1 calc R U P E 2
H30F H 0.3409 0.6355 0.1127 0.139 Uiso 0.330(4) 1 calc R U P E 2
C31 C 0.4882(6) 1.0094(7) 0.3136(3) 0.103(3) Uani 0.703(5) 1 d D U P E 1
H31 H 0.5512 1.0456 0.3424 0.124 Uiso 0.703(5) 1 calc R U P E 1
C32 C 0.4078(6) 1.0049(7) 0.3490(3) 0.102(2) Uani 0.703(5) 1 d D U P E 1
H32A H 0.3443 0.9636 0.3245 0.153 Uiso 0.703(5) 1 calc R U P E 1
H32B H 0.3970 1.1094 0.3614 0.153 Uiso 0.703(5) 1 calc R U P E 1
H32C H 0.4325 0.9389 0.3831 0.153 Uiso 0.703(5) 1 calc R U P E 1
C33 C 0.4697(10) 1.1253(15) 0.2667(5) 0.191(4) Uani 0.703(5) 1 d D U P E 1
H33A H 0.5324 1.1860 0.2742 0.230 Uiso 0.703(5) 1 calc R U P E 1
H33B H 0.4644 1.0663 0.2309 0.230 Uiso 0.703(5) 1 calc R U P E 1
C34 C 0.3881(8) 1.2376(10) 0.2517(5) 0.193(4) Uani 0.703(5) 1 d D U P E 1
H34A H 0.3772 1.2710 0.2116 0.290 Uiso 0.703(5) 1 calc R U P E 1
H34B H 0.4059 1.3268 0.2775 0.290 Uiso 0.703(5) 1 calc R U P E 1
H34C H 0.3266 1.1903 0.2560 0.290 Uiso 0.703(5) 1 calc R U P E 1
C31' C 0.4425(13) 0.9874(16) 0.2894(6) 0.103(3) Uani 0.297(5) 1 d D U P E 2
H31' H 0.3716 0.9521 0.2828 0.124 Uiso 0.297(5) 1 calc R U P E 2
C32' C 0.4904(14) 1.0250(18) 0.3560(6) 0.102(2) Uani 0.297(5) 1 d D U P E 2
H32D H 0.4673 0.9492 0.3794 0.153 Uiso 0.297(5) 1 calc R U P E 2
H32E H 0.4698 1.1284 0.3643 0.153 Uiso 0.297(5) 1 calc R U P E 2
H32F H 0.5638 1.0208 0.3653 0.153 Uiso 0.297(5) 1 calc R U P E 2
C33' C 0.4452(18) 1.118(3) 0.2499(10) 0.191(4) Uani 0.297(5) 1 d D U P E 2
H33C H 0.4136 1.0812 0.2101 0.230 Uiso 0.297(5) 1 calc R U P E 2
H33D H 0.4005 1.1992 0.2577 0.230 Uiso 0.297(5) 1 calc R U P E 2
C34' C 0.5391(19) 1.195(2) 0.2495(11) 0.193(4) Uani 0.297(5) 1 d D U P E 2
H34D H 0.5267 1.2633 0.2159 0.290 Uiso 0.297(5) 1 calc R U P E 2
H34E H 0.5889 1.1168 0.2472 0.290 Uiso 0.297(5) 1 calc R U P E 2
H34F H 0.5645 1.2548 0.2850 0.290 Uiso 0.297(5) 1 calc R U P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C22 1.842(3) . ?
Si1 C27 1.851(5) . ?
Si1 C31' 1.872(12) . ?
Si1 C31 1.899(7) . ?
Si1 C23 1.900(3) . ?
Si1 C27' 1.964(10) . ?
C1 C2 1.409(3) . ?
C1 C20 1.421(3) . ?
C1 C21 1.440(3) . ?
C2 C3 1.423(3) . ?
C2 C10 1.444(3) . ?
C3 C4 1.362(3) . ?
C3 H3 0.9500 . ?
C4 C8 1.430(4) . ?
C4 S5 1.757(2) . ?
S5 C6 1.746(6) . ?
C6 C7 1.374(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.417(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(3) . ?
C5' C6' 1.371(18) . ?
C5' H5' 0.9500 . ?
C6' S7' 1.740(17) . ?
C6' H6' 0.9500 . ?
C9 C10 1.427(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.423(3) . ?
C12 C20 1.443(3) . ?
C13 C14 1.361(3) . ?
C13 H13 0.9500 . ?
C14 C18 1.438(4) . ?
C14 S15 1.744(2) . ?
S15 C16 1.758(6) . ?
C16 C17 1.308(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.467(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.364(3) . ?
C15' C16' 1.29(2) . ?
C15' H15' 0.9500 . ?
C16' S17' 1.752(19) . ?
C16' H16' 0.9500 . ?
C19 C20 1.417(3) . ?
C19 H19 0.9500 . ?
C21 C22 1.204(4) . ?
C23 C25 1.484(4) . ?
C23 C24 1.561(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.522(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.495(6) . ?
C27 C28 1.567(6) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.501(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27' C29' 1.491(7) . ?
C27' C28' 1.574(8) . ?
C27' H27' 1.0000 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' C30' 1.499(7) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31 C33 1.482(6) . ?
C31 C32 1.589(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.460(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31' C33' 1.491(7) . ?
C31' C32' 1.587(8) . ?
C31' H31' 1.0000 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33' C34' 1.466(10) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Si1 C27 108.9(2) . . ?
C22 Si1 C31' 109.3(5) . . ?
C22 Si1 C31 106.7(2) . . ?
C27 Si1 C31 110.9(3) . . ?
C22 Si1 C23 104.36(13) . . ?
C27 Si1 C23 112.7(2) . . ?
C31' Si1 C23 131.0(6) . . ?
C31 Si1 C23 112.8(3) . . ?
C22 Si1 C27' 101.3(4) . . ?
C31' Si1 C27' 106.7(6) . . ?
C23 Si1 C27' 100.3(4) . . ?
C2 C1 C20 121.4(2) . . ?
C2 C1 C21 118.78(19) . . ?
C20 C1 C21 119.86(19) . . ?
C1 C2 C3 121.8(2) . . ?
C1 C2 C10 118.97(18) . . ?
C3 C2 C10 119.2(2) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C8 121.6(2) . . ?
C3 C4 S5 126.0(2) . . ?
C8 C4 S5 112.42(17) . . ?
C6 S5 C4 89.8(2) . . ?
C7 C6 S5 113.4(5) . . ?
C7 C6 H6 123.3 . . ?
S5 C6 H6 123.3 . . ?
C6 C7 C8 113.7(9) . . ?
C6 C7 H7 123.2 . . ?
C8 C7 H7 123.2 . . ?
C9 C8 C7 129.4(6) . . ?
C9 C8 C4 120.0(2) . . ?
C7 C8 C4 110.6(6) . . ?
C6' C5' H5' 122.5 . . ?
C5' C6' S7' 112.6(10) . . ?
C5' C6' H6' 123.7 . . ?
S7' C6' H6' 123.7 . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 121.7(2) . . ?
C11 C10 C2 119.36(19) . . ?
C9 C10 C2 118.9(2) . . ?
C10 C11 C12 122.2(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 C20 119.58(19) . . ?
C13 C12 C20 119.2(2) . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C18 121.2(2) . . ?
C13 C14 S15 125.97(19) . . ?
C18 C14 S15 112.84(17) . . ?
C14 S15 C16 90.0(2) . . ?
C17 C16 S15 113.9(5) . . ?
C17 C16 H16 123.0 . . ?
S15 C16 H16 123.0 . . ?
C16 C17 C18 115.0(7) . . ?
C16 C17 H17 122.5 . . ?
C18 C17 H17 122.5 . . ?
C19 C18 C14 120.4(2) . . ?
C19 C18 C17 131.4(5) . . ?
C14 C18 C17 108.2(5) . . ?
C16' C15' H15' 121.4 . . ?
C15' C16' S17' 115.0(13) . . ?
C15' C16' H16' 122.5 . . ?
S17' C16' H16' 122.5 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C1 122.1(2) . . ?
C19 C20 C12 119.41(19) . . ?
C1 C20 C12 118.52(19) . . ?
C22 C21 C1 177.0(3) . . ?
C21 C22 Si1 177.1(2) . . ?
C25 C23 C24 111.9(3) . . ?
C25 C23 Si1 115.1(2) . . ?
C24 C23 Si1 112.1(3) . . ?
C25 C23 H23 105.6 . . ?
C24 C23 H23 105.6 . . ?
Si1 C23 H23 105.6 . . ?
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 C26 115.4(3) . . ?
C23 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
C23 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 111.4(5) . . ?
C29 C27 Si1 108.5(3) . . ?
C28 C27 Si1 110.3(4) . . ?
C29 C27 H27 108.9 . . ?
C28 C27 H27 108.9 . . ?
Si1 C27 H27 108.9 . . ?
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 C30 116.6(5) . . ?
C27 C29 H29A 108.1 . . ?
C30 C29 H29A 108.1 . . ?
C27 C29 H29B 108.1 . . ?
C30 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29' C27' C28' 109.6(7) . . ?
C29' C27' Si1 116.1(8) . . ?
C28' C27' Si1 116.5(8) . . ?
C29' C27' H27' 104.3 . . ?
C28' C27' H27' 104.3 . . ?
Si1 C27' H27' 104.3 . . ?
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' C30' 118.9(7) . . ?
C27' C29' H29C 107.6 . . ?
C30' C29' H29C 107.6 . . ?
C27' C29' H29D 107.6 . . ?
C30' C29' H29D 107.6 . . ?
H29C C29' H29D 107.0 . . ?
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 . . ?
C33 C31 C32 115.6(5) . . ?
C33 C31 Si1 110.1(7) . . ?
C32 C31 Si1 116.9(5) . . ?
C33 C31 H31 104.1 . . ?
C32 C31 H31 104.1 . . ?
Si1 C31 H31 104.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C31 126.6(8) . . ?
C34 C33 H33A 105.7 . . ?
C31 C33 H33A 105.7 . . ?
C34 C33 H33B 105.7 . . ?
C31 C33 H33B 105.7 . . ?
H33A C33 H33B 106.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33' C31' C32' 114.2(8) . . ?
C33' C31' Si1 117.1(14) . . ?
C32' C31' Si1 96.1(9) . . ?
C33' C31' H31' 109.6 . . ?
C32' C31' H31' 109.6 . . ?
Si1 C31' H31' 109.6 . . ?
C31' C32' H32D 109.5 . . ?
C31' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C31' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C34' C33' C31' 122.3(11) . . ?
C34' C33' H33C 106.8 . . ?
C31' C33' H33C 106.8 . . ?
C34' C33' H33D 106.8 . . ?
C31' C33' H33D 106.8 . . ?
H33C C33' H33D 106.6 . . ?
C33' C34' H34D 109.5 . . ?
C33' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C33' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 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
C20 C1 C2 C3 178.1(2) . . . . ?
C21 C1 C2 C3 -2.9(3) . . . . ?
C20 C1 C2 C10 -1.1(3) . . . . ?
C21 C1 C2 C10 177.9(2) . . . . ?
C1 C2 C3 C4 -178.6(2) . . . . ?
C10 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 C8 -1.1(3) . . . . ?
C2 C3 C4 S5 177.94(18) . . . . ?
C3 C4 S5 C6 -179.5(4) . . . . ?
C8 C4 S5 C6 -0.4(4) . . . . ?
C4 S5 C6 C7 -0.3(10) . . . . ?
S5 C6 C7 C8 1.0(15) . . . . ?
C6 C7 C8 C9 178.6(7) . . . . ?
C6 C7 C8 C4 -1.2(13) . . . . ?
C3 C4 C8 C9 0.3(3) . . . . ?
S5 C4 C8 C9 -178.85(19) . . . . ?
C3 C4 C8 C7 -179.9(7) . . . . ?
S5 C4 C8 C7 1.0(7) . . . . ?
C7 C8 C9 C10 -178.7(8) . . . . ?
C4 C8 C9 C10 1.0(3) . . . . ?
C8 C9 C10 C11 178.5(2) . . . . ?
C8 C9 C10 C2 -1.6(3) . . . . ?
C1 C2 C10 C11 -0.1(3) . . . . ?
C3 C2 C10 C11 -179.3(2) . . . . ?
C1 C2 C10 C9 180.0(2) . . . . ?
C3 C2 C10 C9 0.8(3) . . . . ?
C9 C10 C11 C12 -178.9(2) . . . . ?
C2 C10 C11 C12 1.2(3) . . . . ?
C10 C11 C12 C13 178.4(2) . . . . ?
C10 C11 C12 C20 -1.1(3) . . . . ?
C11 C12 C13 C14 -178.9(2) . . . . ?
C20 C12 C13 C14 0.6(3) . . . . ?
C12 C13 C14 C18 -1.1(3) . . . . ?
C12 C13 C14 S15 178.99(18) . . . . ?
C13 C14 S15 C16 179.1(5) . . . . ?
C18 C14 S15 C16 -0.8(5) . . . . ?
C14 S15 C16 C17 0.5(11) . . . . ?
S15 C16 C17 C18 -0.1(16) . . . . ?
C13 C14 C18 C19 1.0(3) . . . . ?
S15 C14 C18 C19 -179.11(18) . . . . ?
C13 C14 C18 C17 -179.1(6) . . . . ?
S15 C14 C18 C17 0.8(6) . . . . ?
C16 C17 C18 C19 179.5(8) . . . . ?
C16 C17 C18 C14 -0.4(13) . . . . ?
C14 C18 C19 C20 -0.3(3) . . . . ?
C17 C18 C19 C20 179.8(8) . . . . ?
C18 C19 C20 C1 179.5(2) . . . . ?
C18 C19 C20 C12 -0.2(3) . . . . ?
C2 C1 C20 C19 -178.5(2) . . . . ?
C21 C1 C20 C19 2.5(3) . . . . ?
C2 C1 C20 C12 1.2(3) . . . . ?
C21 C1 C20 C12 -177.7(2) . . . . ?
C11 C12 C20 C19 179.6(2) . . . . ?
C13 C12 C20 C19 0.1(3) . . . . ?
C11 C12 C20 C1 -0.1(3) . . . . ?
C13 C12 C20 C1 -179.64(19) . . . . ?
C22 Si1 C23 C25 -57.2(3) . . . . ?
C27 Si1 C23 C25 -175.2(3) . . . . ?
C31' Si1 C23 C25 75.1(6) . . . . ?
C31 Si1 C23 C25 58.3(3) . . . . ?
C27' Si1 C23 C25 -161.8(5) . . . . ?
C22 Si1 C23 C24 173.4(3) . . . . ?
C27 Si1 C23 C24 55.4(4) . . . . ?
C31' Si1 C23 C24 -54.3(6) . . . . ?
C31 Si1 C23 C24 -71.2(4) . . . . ?
C27' Si1 C23 C24 68.8(5) . . . . ?
C24 C23 C25 C26 -66.1(5) . . . . ?
Si1 C23 C25 C26 164.4(3) . . . . ?
C22 Si1 C27 C29 -64.6(4) . . . . ?
C31' Si1 C27 C29 -174.6(7) . . . . ?
C31 Si1 C27 C29 178.2(4) . . . . ?
C23 Si1 C27 C29 50.7(4) . . . . ?
C27' Si1 C27 C29 2.6(15) . . . . ?
C22 Si1 C27 C28 57.7(4) . . . . ?
C31' Si1 C27 C28 -52.3(6) . . . . ?
C31 Si1 C27 C28 -59.5(5) . . . . ?
C23 Si1 C27 C28 173.0(3) . . . . ?
C27' Si1 C27 C28 124.9(17) . . . . ?
C28 C27 C29 C30 57.0(7) . . . . ?
Si1 C27 C29 C30 178.7(5) . . . . ?
C28' C27' C29' C30' -47.2(15) . . . . ?
Si1 C27' C29' C30' 178.1(10) . . . . ?
C22 Si1 C31 C33 -162.2(7) . . . . ?
C27 Si1 C31 C33 -43.8(8) . . . . ?
C31' Si1 C31 C33 -62.3(16) . . . . ?
C23 Si1 C31 C33 83.7(8) . . . . ?
C27' Si1 C31 C33 -42.1(9) . . . . ?
C22 Si1 C31 C32 -27.6(6) . . . . ?
C27 Si1 C31 C32 90.9(6) . . . . ?
C31' Si1 C31 C32 72.4(16) . . . . ?
C23 Si1 C31 C32 -141.6(5) . . . . ?
C27' Si1 C31 C32 92.6(7) . . . . ?
C32 C31 C33 C34 3(2) . . . . ?
Si1 C31 C33 C34 137.8(14) . . . . ?
C22 Si1 C31' C33' -178.7(11) . . . . ?
C27 Si1 C31' C33' -69.0(11) . . . . ?
C31 Si1 C31' C33' 93.8(17) . . . . ?
C23 Si1 C31' C33' 50.7(13) . . . . ?
C27' Si1 C31' C33' -69.9(12) . . . . ?
C22 Si1 C31' C32' 60.2(11) . . . . ?
C27 Si1 C31' C32' 169.8(11) . . . . ?
C31 Si1 C31' C32' -27.4(11) . . . . ?
C23 Si1 C31' C32' -70.5(11) . . . . ?
C27' Si1 C31' C32' 168.9(10) . . . . ?
C32' C31' C33' C34' 57(3) . . . . ?
Si1 C31' C33' C34' -54(3) . . . . ?

_refine_diff_density_max         0.637
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.065

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_k13120u
_database_code_depnum_ccdc_archive 'CCDC 1412862'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H36 S2 Si'
_chemical_formula_sum            'C32 H36 S2 Si'
_chemical_formula_weight         512.82

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      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                   13.9118(1)
_cell_length_b                   8.7857(1)
_cell_length_c                   23.9007(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.8296(3)
_cell_angle_gamma                90
_cell_volume                     2810.48(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    70811
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       slab
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.251
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
The crystal was mounted with polyisobutene oil on the tip of a fine glass 
fibre, fastened in a copper mounting pin with electrical solder.  It was 
placed directly into the cold stream of a liquid nitrogen based cryostat, 
according to published methods (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            77455
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.521
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             6430
_reflns_number_gt                4634
_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    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_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 routines in Platon (Spek, 2009), 
by the R-tensor (Parkin, 2000), and 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)+(0.1425P)²+1.5728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6430
_refine_ls_number_parameters     348
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.2438
_refine_ls_wR_factor_gt          0.2189
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.26638(9) 0.19551(14) 0.28652(5) 0.0758(4) Uani 1 1 d . . . . .
C1 C 0.42131(17) 0.5528(3) 0.41337(10) 0.0358(5) Uani 1 1 d . . . . .
C2 C 0.35811(17) 0.6510(3) 0.43452(11) 0.0368(5) Uani 1 1 d . . . . .
C3 C 0.25249(18) 0.6379(3) 0.41517(12) 0.0427(6) Uani 1 1 d . . . . .
H3 H 0.2228 0.5608 0.3881 0.051 Uiso 1 1 calc R U . . .
C4 C 0.19292(18) 0.7365(3) 0.43558(13) 0.0457(6) Uani 1 1 d . . . . .
C5 C 0.0830(2) 0.7432(3) 0.41996(16) 0.0552(8) Uani 1 1 d . . . . .
H5 H 0.0399 0.6767 0.3931 0.066 Uiso 1 1 calc R U . . .
C6 C 0.0518(2) 0.8551(4) 0.44860(18) 0.0679(10) Uani 1 1 d . . . . .
H6 H -0.0170 0.8759 0.4436 0.082 Uiso 1 1 calc R U . . .
S7 S 0.14614(6) 0.96018(9) 0.49567(4) 0.0625(3) Uani 1 1 d . . . . .
C8 C 0.2375(2) 0.8506(3) 0.47698(13) 0.0455(6) Uani 1 1 d . . . . .
C9 C 0.33881(19) 0.8665(3) 0.49763(12) 0.0424(6) Uani 1 1 d . . . . .
H9 H 0.3666 0.9426 0.5256 0.051 Uiso 1 1 calc R U . . .
C10 C 0.40233(17) 0.7666(3) 0.47641(11) 0.0358(5) Uani 1 1 d . . . . .
C11 C 0.50612(17) 0.7810(3) 0.49509(11) 0.0363(5) Uani 1 1 d . . . . .
H11 H 0.5347 0.8571 0.5229 0.044 Uiso 1 1 calc R U . . .
C12 C 0.56902(17) 0.6866(3) 0.47402(11) 0.0348(5) Uani 1 1 d . . . . .
C13 C 0.67487(18) 0.7044(3) 0.49327(12) 0.0384(5) Uani 1 1 d . . . . .
H13 H 0.7038 0.7805 0.5210 0.046 Uiso 1 1 calc R U . . .
C14 C 0.73429(17) 0.6104(3) 0.47128(12) 0.0406(6) Uani 1 1 d . . . . .
S15 S 0.86412(5) 0.61235(9) 0.48820(4) 0.0544(3) Uani 1 1 d . . . . .
C16 C 0.8630(2) 0.4597(4) 0.44201(16) 0.0570(8) Uani 1 1 d . . . . .
H16 H 0.9224 0.4164 0.4366 0.068 Uiso 1 1 calc R U . . .
C17 C 0.7716(2) 0.4074(3) 0.41443(14) 0.0496(7) Uani 1 1 d . . . . .
H17 H 0.7596 0.3247 0.3878 0.060 Uiso 1 1 calc R U . . .
C18 C 0.69308(18) 0.4926(3) 0.43024(12) 0.0408(6) Uani 1 1 d . . . . .
C19 C 0.59127(18) 0.4731(3) 0.41095(11) 0.0381(5) Uani 1 1 d . . . . .
H19 H 0.5641 0.3951 0.3837 0.046 Uiso 1 1 calc R U . . .
C20 C 0.52640(17) 0.5699(3) 0.43193(11) 0.0356(5) Uani 1 1 d . . . . .
C21 C 0.37683(19) 0.4359(3) 0.37278(12) 0.0426(6) Uani 1 1 d . . . . .
C22 C 0.3354(2) 0.3383(4) 0.33896(13) 0.0542(7) Uani 1 1 d . . . . .
C23 C 0.1326(4) 0.2065(6) 0.2916(2) 0.0983(15) Uani 1 1 d . . . . .
H23 H 0.1109 0.3140 0.2817 0.118 Uiso 1 1 calc R U . . .
C24 C 0.0592(5) 0.1044(11) 0.2443(3) 0.172(3) Uani 1 1 d . . . . .
H24A H 0.0688 -0.0028 0.2558 0.258 Uiso 1 1 calc R U . . .
H24B H 0.0732 0.1185 0.2066 0.258 Uiso 1 1 calc R U . . .
H24C H -0.0100 0.1342 0.2412 0.258 Uiso 1 1 calc R U . . .
C25 C 0.1205(3) 0.1792(6) 0.3502(2) 0.0959(14) Uani 1 1 d . . . . .
H25A H 0.1717 0.2391 0.3785 0.115 Uiso 1 1 calc R U . . .
H25B H 0.1339 0.0703 0.3598 0.115 Uiso 1 1 calc R U . . .
C26 C 0.0165(4) 0.2198(7) 0.3579(2) 0.1064(16) Uani 1 1 d . . . . .
H26A H 0.0007 0.3260 0.3466 0.160 Uiso 1 1 calc R U . . .
H26B H 0.0173 0.2059 0.3987 0.160 Uiso 1 1 calc R U . . .
H26C H -0.0342 0.1531 0.3333 0.160 Uiso 1 1 calc R U . . .
C27 C 0.333(2) 0.0050(17) 0.3084(8) 0.130(5) Uani 0.591(6) 1 d D U P A 1
H27 H 0.2949 -0.0364 0.3348 0.156 Uiso 0.591(6) 1 calc R U P A 1
C28 C 0.4393(7) 0.0028(9) 0.3490(4) 0.0921(19) Uani 0.591(6) 1 d D U P A 1
H28A H 0.4570 -0.1015 0.3624 0.138 Uiso 0.591(6) 1 calc R U P A 1
H28B H 0.4426 0.0688 0.3825 0.138 Uiso 0.591(6) 1 calc R U P A 1
H28C H 0.4862 0.0396 0.3280 0.138 Uiso 0.591(6) 1 calc R U P A 1
C29 C 0.318(2) -0.1191(19) 0.2641(9) 0.200(7) Uani 0.591(6) 1 d D U P A 1
H29A H 0.2521 -0.1593 0.2648 0.241 Uiso 0.591(6) 1 calc R U P A 1
H29B H 0.3049 -0.0599 0.2275 0.241 Uiso 0.591(6) 1 calc R U P A 1
C30 C 0.3581(12) -0.2327(13) 0.2515(6) 0.198(6) Uani 0.591(6) 1 d D U P A 1
H30A H 0.4213 -0.2045 0.2436 0.296 Uiso 0.591(6) 1 calc R U P A 1
H30B H 0.3139 -0.2800 0.2168 0.296 Uiso 0.591(6) 1 calc R U P A 1
H30C H 0.3712 -0.3048 0.2840 0.296 Uiso 0.591(6) 1 calc R U P A 1
C27' C 0.326(4) 0.030(2) 0.2895(11) 0.130(5) Uani 0.409(6) 1 d D U P A 2
H27' H 0.3889 0.0533 0.2782 0.156 Uiso 0.409(6) 1 calc R U P A 2
C28' C 0.3593(11) -0.0215(13) 0.3520(6) 0.0921(19) Uani 0.409(6) 1 d D U P A 2
H28D H 0.3949 0.0614 0.3765 0.138 Uiso 0.409(6) 1 calc R U P A 2
H28E H 0.4039 -0.1095 0.3553 0.138 Uiso 0.409(6) 1 calc R U P A 2
H28F H 0.3007 -0.0504 0.3648 0.138 Uiso 0.409(6) 1 calc R U P A 2
C29' C 0.275(3) -0.097(3) 0.2504(12) 0.200(7) Uani 0.409(6) 1 d D U P A 2
H29C H 0.2255 -0.0450 0.2187 0.241 Uiso 0.409(6) 1 calc R U P A 2
H29D H 0.3272 -0.1353 0.2326 0.241 Uiso 0.409(6) 1 calc R U P A 2
C30' C 0.2324(19) -0.212(2) 0.2598(9) 0.198(6) Uani 0.409(6) 1 d D U P A 2
H30D H 0.2016 -0.2639 0.2229 0.296 Uiso 0.409(6) 1 calc R U P A 2
H30E H 0.1806 -0.1843 0.2787 0.296 Uiso 0.409(6) 1 calc R U P A 2
H30F H 0.2807 -0.2807 0.2853 0.296 Uiso 0.409(6) 1 calc R U P A 2
C31 C 0.2866(10) 0.2302(12) 0.2148(5) 0.095(3) Uani 0.507(6) 1 d D U P A 1
H31 H 0.2491 0.1533 0.1862 0.114 Uiso 0.507(6) 1 calc R U P A 1
C32 C 0.3962(11) 0.2339(18) 0.2138(6) 0.138(3) Uani 0.507(6) 1 d D U P A 1
H32A H 0.3997 0.2457 0.1736 0.206 Uiso 0.507(6) 1 calc R U P A 1
H32B H 0.4289 0.1386 0.2299 0.206 Uiso 0.507(6) 1 calc R U P A 1
H32C H 0.4300 0.3197 0.2372 0.206 Uiso 0.507(6) 1 calc R U P A 1
C33 C 0.2468(12) 0.3829(15) 0.1975(5) 0.115(3) Uani 0.507(6) 1 d D U P A 1
H33A H 0.2875 0.4567 0.2255 0.137 Uiso 0.507(6) 1 calc R U P A 1
H33B H 0.1781 0.3873 0.2018 0.137 Uiso 0.507(6) 1 calc R U P A 1
C34 C 0.2431(11) 0.4370(14) 0.1365(4) 0.127(3) Uani 0.507(6) 1 d D U P A 1
H34A H 0.3079 0.4809 0.1365 0.191 Uiso 0.507(6) 1 calc R U P A 1
H34B H 0.1909 0.5144 0.1242 0.191 Uiso 0.507(6) 1 calc R U P A 1
H34C H 0.2283 0.3507 0.1096 0.191 Uiso 0.507(6) 1 calc R U P A 1
C31' C 0.2487(10) 0.2936(14) 0.2105(6) 0.095(3) Uani 0.493(6) 1 d D U P A 2
H31' H 0.2207 0.2132 0.1810 0.114 Uiso 0.493(6) 1 calc R U P A 2
C32' C 0.1765(12) 0.4267(17) 0.1953(7) 0.138(3) Uani 0.493(6) 1 d D U P A 2
H32D H 0.1099 0.3936 0.1966 0.206 Uiso 0.493(6) 1 calc R U P A 2
H32E H 0.1734 0.4631 0.1561 0.206 Uiso 0.493(6) 1 calc R U P A 2
H32F H 0.1996 0.5092 0.2233 0.206 Uiso 0.493(6) 1 calc R U P A 2
C33' C 0.3450(10) 0.3402(16) 0.1998(4) 0.115(3) Uani 0.493(6) 1 d D U P A 2
H33C H 0.3883 0.2489 0.2052 0.137 Uiso 0.493(6) 1 calc R U P A 2
H33D H 0.3774 0.4133 0.2307 0.137 Uiso 0.493(6) 1 calc R U P A 2
C34' C 0.3453(12) 0.4109(15) 0.1421(4) 0.127(3) Uani 0.493(6) 1 d D U P A 2
H34D H 0.4098 0.4603 0.1456 0.191 Uiso 0.493(6) 1 calc R U P A 2
H34E H 0.2917 0.4867 0.1310 0.191 Uiso 0.493(6) 1 calc R U P A 2
H34F H 0.3344 0.3315 0.1122 0.191 Uiso 0.493(6) 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 C27' 1.66(3) . ?
Si1 C31 1.838(12) . ?
Si1 C22 1.847(3) . ?
Si1 C23 1.899(5) . ?
Si1 C27 1.918(17) . ?
Si1 C31' 1.965(13) . ?
C1 C20 1.415(3) . ?
C1 C2 1.420(3) . ?
C1 C21 1.433(4) . ?
C2 C3 1.420(3) . ?
C2 C10 1.441(4) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C8 1.427(4) . ?
C4 C5 1.474(3) . ?
C5 C6 1.336(5) . ?
C5 H5 0.9500 . ?
C6 S7 1.742(4) . ?
C6 H6 0.9500 . ?
S7 C8 1.746(3) . ?
C8 C9 1.368(4) . ?
C9 C10 1.433(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(3) . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.427(3) . ?
C12 C20 1.445(4) . ?
C13 C14 1.371(4) . ?
C13 H13 0.9500 . ?
C14 C18 1.434(4) . ?
C14 S15 1.740(2) . ?
S15 C16 1.734(4) . ?
C16 C17 1.343(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.456(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(3) . ?
C19 C20 1.427(3) . ?
C19 H19 0.9500 . ?
C21 C22 1.211(4) . ?
C23 C25 1.476(7) . ?
C23 C24 1.579(7) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.550(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.495(15) . ?
C27 C28 1.53(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.22(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27' C29' 1.506(16) . ?
C27' C28' 1.51(2) . ?
C27' H27' 1.0000 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' C30' 1.23(3) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31 C33 1.467(13) . ?
C31 C32 1.531(15) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.520(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31' C33' 1.488(14) . ?
C31' C32' 1.520(16) . ?
C31' H31' 1.0000 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33' C34' 1.514(12) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 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
C27' Si1 C22 113.6(8) . . ?
C31 Si1 C22 109.7(4) . . ?
C27' Si1 C23 122.0(18) . . ?
C31 Si1 C23 116.9(4) . . ?
C22 Si1 C23 105.02(18) . . ?
C31 Si1 C27 102.3(9) . . ?
C22 Si1 C27 106.5(4) . . ?
C23 Si1 C27 116.0(10) . . ?
C27' Si1 C31' 110.9(14) . . ?
C22 Si1 C31' 103.9(4) . . ?
C23 Si1 C31' 99.1(4) . . ?
C20 C1 C2 120.7(2) . . ?
C20 C1 C21 120.4(2) . . ?
C2 C1 C21 118.8(2) . . ?
C1 C2 C3 121.4(2) . . ?
C1 C2 C10 119.2(2) . . ?
C3 C2 C10 119.4(2) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C8 119.9(2) . . ?
C3 C4 C5 128.2(3) . . ?
C8 C4 C5 111.9(2) . . ?
C6 C5 C4 111.0(3) . . ?
C6 C5 H5 124.5 . . ?
C4 C5 H5 124.5 . . ?
C5 C6 S7 115.4(2) . . ?
C5 C6 H6 122.3 . . ?
S7 C6 H6 122.3 . . ?
C6 S7 C8 90.87(15) . . ?
C9 C8 C4 122.1(2) . . ?
C9 C8 S7 127.0(2) . . ?
C4 C8 S7 110.86(19) . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 C2 119.6(2) . . ?
C9 C10 C2 119.3(2) . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 120.8(2) . . ?
C11 C12 C20 119.6(2) . . ?
C13 C12 C20 119.6(2) . . ?
C14 C13 C12 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C18 121.8(2) . . ?
C13 C14 S15 127.0(2) . . ?
C18 C14 S15 111.23(18) . . ?
C16 S15 C14 90.89(13) . . ?
C17 C16 S15 114.8(2) . . ?
C17 C16 H16 122.6 . . ?
S15 C16 H16 122.6 . . ?
C16 C17 C18 111.9(3) . . ?
C16 C17 H17 124.0 . . ?
C18 C17 H17 124.0 . . ?
C19 C18 C14 120.1(2) . . ?
C19 C18 C17 128.7(3) . . ?
C14 C18 C17 111.1(2) . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C1 C20 C19 121.7(2) . . ?
C1 C20 C12 119.1(2) . . ?
C19 C20 C12 119.3(2) . . ?
C22 C21 C1 177.2(3) . . ?
C21 C22 Si1 177.1(3) . . ?
C25 C23 C24 111.5(5) . . ?
C25 C23 Si1 114.8(3) . . ?
C24 C23 Si1 112.3(4) . . ?
C25 C23 H23 105.8 . . ?
C24 C23 H23 105.8 . . ?
Si1 C23 H23 105.8 . . ?
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 C26 115.3(4) . . ?
C23 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
C23 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 111.5(19) . . ?
C29 C27 Si1 118.6(10) . . ?
C28 C27 Si1 119.8(10) . . ?
C29 C27 H27 100.7 . . ?
C28 C27 H27 100.7 . . ?
Si1 C27 H27 100.7 . . ?
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 . . ?
C30 C29 C27 141.8(18) . . ?
C30 C29 H29A 101.5 . . ?
C27 C29 H29A 101.5 . . ?
C30 C29 H29B 101.5 . . ?
C27 C29 H29B 101.5 . . ?
H29A C29 H29B 104.6 . . ?
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' C27' C28' 111(2) . . ?
C29' C27' Si1 118(2) . . ?
C28' C27' Si1 109(2) . . ?
C29' C27' H27' 106.1 . . ?
C28' C27' H27' 106.1 . . ?
Si1 C27' H27' 106.1 . . ?
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 . . ?
C30' C29' C27' 132(3) . . ?
C30' C29' H29C 104.2 . . ?
C27' C29' H29C 104.2 . . ?
C30' C29' H29D 104.2 . . ?
C27' C29' H29D 104.2 . . ?
H29C C29' H29D 105.5 . . ?
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 . . ?
C33 C31 C32 106.0(10) . . ?
C33 C31 Si1 105.8(8) . . ?
C32 C31 Si1 115.1(9) . . ?
C33 C31 H31 109.9 . . ?
C32 C31 H31 109.9 . . ?
Si1 C31 H31 109.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 C34 117.9(11) . . ?
C31 C33 H33A 107.8 . . ?
C34 C33 H33A 107.8 . . ?
C31 C33 H33B 107.8 . . ?
C34 C33 H33B 107.8 . . ?
H33A C33 H33B 107.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33' C31' C32' 108.3(11) . . ?
C33' C31' Si1 112.9(9) . . ?
C32' C31' Si1 117.8(9) . . ?
C33' C31' H31' 105.6 . . ?
C32' C31' H31' 105.6 . . ?
Si1 C31' H31' 105.6 . . ?
C31' C32' H32D 109.5 . . ?
C31' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C31' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C31' C33' C34' 119.7(12) . . ?
C31' C33' H33C 107.4 . . ?
C34' C33' H33C 107.4 . . ?
C31' C33' H33D 107.4 . . ?
C34' C33' H33D 107.4 . . ?
H33C C33' H33D 106.9 . . ?
C33' C34' H34D 109.5 . . ?
C33' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C33' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 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
C20 C1 C2 C3 178.4(2) . . . . ?
C21 C1 C2 C3 -1.6(4) . . . . ?
C20 C1 C2 C10 -1.5(4) . . . . ?
C21 C1 C2 C10 178.5(2) . . . . ?
C1 C2 C3 C4 -178.8(2) . . . . ?
C10 C2 C3 C4 1.1(4) . . . . ?
C2 C3 C4 C8 -1.0(4) . . . . ?
C2 C3 C4 C5 178.6(3) . . . . ?
C3 C4 C5 C6 -179.7(3) . . . . ?
C8 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 S7 -0.2(4) . . . . ?
C5 C6 S7 C8 0.4(3) . . . . ?
C3 C4 C8 C9 0.0(4) . . . . ?
C5 C4 C8 C9 -179.7(3) . . . . ?
C3 C4 C8 S7 180.0(2) . . . . ?
C5 C4 C8 S7 0.3(3) . . . . ?
C6 S7 C8 C9 179.6(3) . . . . ?
C6 S7 C8 C4 -0.4(2) . . . . ?
C4 C8 C9 C10 0.9(4) . . . . ?
S7 C8 C9 C10 -179.1(2) . . . . ?
C8 C9 C10 C11 178.4(2) . . . . ?
C8 C9 C10 C2 -0.8(4) . . . . ?
C1 C2 C10 C11 0.5(4) . . . . ?
C3 C2 C10 C11 -179.3(2) . . . . ?
C1 C2 C10 C9 179.7(2) . . . . ?
C3 C2 C10 C9 -0.2(4) . . . . ?
C9 C10 C11 C12 -178.7(2) . . . . ?
C2 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C13 179.3(2) . . . . ?
C10 C11 C12 C20 -0.3(4) . . . . ?
C11 C12 C13 C14 -179.5(2) . . . . ?
C20 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C18 -1.2(4) . . . . ?
C12 C13 C14 S15 179.69(19) . . . . ?
C13 C14 S15 C16 178.9(3) . . . . ?
C18 C14 S15 C16 -0.3(2) . . . . ?
C14 S15 C16 C17 0.3(3) . . . . ?
S15 C16 C17 C18 -0.2(4) . . . . ?
C13 C14 C18 C19 1.3(4) . . . . ?
S15 C14 C18 C19 -179.5(2) . . . . ?
C13 C14 C18 C17 -179.0(2) . . . . ?
S15 C14 C18 C17 0.2(3) . . . . ?
C16 C17 C18 C19 179.7(3) . . . . ?
C16 C17 C18 C14 0.0(4) . . . . ?
C14 C18 C19 C20 -0.2(4) . . . . ?
C17 C18 C19 C20 -179.8(3) . . . . ?
C2 C1 C20 C19 -179.6(2) . . . . ?
C21 C1 C20 C19 0.4(4) . . . . ?
C2 C1 C20 C12 1.6(4) . . . . ?
C21 C1 C20 C12 -178.5(2) . . . . ?
C18 C19 C20 C1 -179.6(2) . . . . ?
C18 C19 C20 C12 -0.8(4) . . . . ?
C11 C12 C20 C1 -0.7(3) . . . . ?
C13 C12 C20 C1 179.7(2) . . . . ?
C11 C12 C20 C19 -179.5(2) . . . . ?
C13 C12 C20 C19 0.9(3) . . . . ?
C27' Si1 C23 C25 73.5(10) . . . . ?
C31 Si1 C23 C25 -179.5(5) . . . . ?
C22 Si1 C23 C25 -57.6(4) . . . . ?
C27 Si1 C23 C25 59.6(6) . . . . ?
C31' Si1 C23 C25 -164.8(5) . . . . ?
C27' Si1 C23 C24 -55.4(10) . . . . ?
C31 Si1 C23 C24 51.7(6) . . . . ?
C22 Si1 C23 C24 173.6(5) . . . . ?
C27 Si1 C23 C24 -69.2(7) . . . . ?
C31' Si1 C23 C24 66.4(6) . . . . ?
C24 C23 C25 C26 -62.8(7) . . . . ?
Si1 C23 C25 C26 168.0(4) . . . . ?
C28 C27 C29 C30 9(6) . . . . ?
Si1 C27 C29 C30 155(4) . . . . ?
C31 Si1 C27' C29' -71(3) . . . . ?
C22 Si1 C27' C29' 178(3) . . . . ?
C23 Si1 C27' C29' 50(4) . . . . ?
C27 Si1 C27' C29' 117(12) . . . . ?
C31' Si1 C27' C29' -66(4) . . . . ?
C31 Si1 C27' C28' 161(3) . . . . ?
C22 Si1 C27' C28' 50(3) . . . . ?
C23 Si1 C27' C28' -77(2) . . . . ?
C27 Si1 C27' C28' -10(7) . . . . ?
C31' Si1 C27' C28' 167(2) . . . . ?
C28' C27' C29' C30' 24(7) . . . . ?
Si1 C27' C29' C30' -103(4) . . . . ?
C27' Si1 C31 C33 -176.0(16) . . . . ?
C22 Si1 C31 C33 -61.2(9) . . . . ?
C23 Si1 C31 C33 58.2(10) . . . . ?
C27 Si1 C31 C33 -173.9(11) . . . . ?
C31' Si1 C31 C33 17.4(14) . . . . ?
C27' Si1 C31 C32 -59.3(15) . . . . ?
C22 Si1 C31 C32 55.5(9) . . . . ?
C23 Si1 C31 C32 174.9(8) . . . . ?
C27 Si1 C31 C32 -57.2(11) . . . . ?
C31' Si1 C31 C32 134(2) . . . . ?
C32 C31 C33 C34 63.7(15) . . . . ?
Si1 C31 C33 C34 -173.6(11) . . . . ?
C32' C31' C33' C34' -50.5(15) . . . . ?
Si1 C31' C33' C34' 177.2(10) . . . . ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_x13371x
_database_code_depnum_ccdc_archive 'CCDC 1412863'
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2014). 
# CIFFIX: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-07-31 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         'C32 H36 S2 Si, C31 H33 S2 Si, C H3'
_chemical_formula_sum            'C32 H36 S2 Si'
_chemical_formula_weight         512.82

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/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                   18.6511(5)
_cell_length_b                   19.2711(5)
_cell_length_c                   16.3771(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.356(2)
_cell_angle_gamma                90
_cell_volume                     5648.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9773
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      67.90

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.115
_exptl_absorpt_coefficient_mu    2.239
_shelx_estimated_absorpt_T_min   0.573
_shelx_estimated_absorpt_T_max   0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.658
_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. 

The very weakest data were systematically too low, presumably as a result
of bad backgrounds and poorly shaped reflection profiles. Hence the 0 on
the MERG line.  Fresh crystals are unlikely to result in a better dataset
in this case.  Part of the problem is likely to do with the sec-butyl
groups.  These are not enantiomerically pure, so there is an unholy mix
of isomers in the crystal, which naturally leads to extensive disorder.
;

_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            59932
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.469
_diffrn_reflns_theta_max         67.933
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.961

_reflns_number_total             9853
_reflns_number_gt                6868
_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)+(0.1580P)²+6.2276P] 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         9853
_refine_ls_number_parameters     717
_refine_ls_number_restraints     498
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.2837
_refine_ls_wR_factor_gt          0.2408
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      1.173
_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
Si1A Si 0.80257(8) 0.92568(9) 0.46621(9) 0.0633(4) Uani 1 1 d . . . . .
C1A C 0.5614(2) 0.98367(19) 0.3761(2) 0.0330(8) Uani 1 1 d . . . . .
C2A C 0.5341(2) 1.03732(19) 0.4186(2) 0.0334(8) Uani 1 1 d . . . . .
C3A C 0.5801(2) 1.0715(2) 0.4906(2) 0.0333(8) Uani 1 1 d . . . . .
H3A H 0.6310 1.0584 0.5128 0.040 Uiso 1 1 calc R U . . .
C4A C 0.5512(2) 1.1232(2) 0.5279(2) 0.0361(9) Uani 1 1 d . . . . .
S5A S 0.59838(7) 1.17172(5) 0.61694(6) 0.0430(3) Uani 1 1 d . . . . .
C6A C 0.5177(3) 1.2188(2) 0.6123(3) 0.0449(10) Uani 1 1 d . . . . .
H6A H 0.5165 1.2546 0.6517 0.054 Uiso 1 1 calc R U . . .
C7A C 0.4569(3) 1.20081(19) 0.5489(2) 0.0369(9) Uani 1 1 d . . . . .
H7A H 0.4090 1.2215 0.5390 0.044 Uiso 1 1 calc R U . . .
C8A C 0.4751(2) 1.1445(2) 0.4969(2) 0.0356(9) Uani 1 1 d . . . . .
C9A C 0.4289(2) 1.1122(2) 0.4270(2) 0.0334(8) Uani 1 1 d . . . . .
H9A H 0.3782 1.1262 0.4062 0.040 Uiso 1 1 calc R U . . .
C10A C 0.4568(2) 1.0576(2) 0.3854(2) 0.0334(8) Uani 1 1 d . . . . .
C11A C 0.4121(2) 1.0246(2) 0.3139(2) 0.0339(8) Uani 1 1 d . . . . .
H11A H 0.3613 1.0381 0.2930 0.041 Uiso 1 1 calc R U . . .
C12A C 0.4387(2) 0.97206(19) 0.2710(2) 0.0321(8) Uani 1 1 d . . . . .
C13A C 0.3923(2) 0.9395(2) 0.1972(2) 0.0352(8) Uani 1 1 d . . . . .
H13A H 0.3414 0.9529 0.1759 0.042 Uiso 1 1 calc R U . . .
C14A C 0.4206(2) 0.8888(2) 0.1564(2) 0.0369(9) Uani 1 1 d . . . . .
C15A C 0.3837(3) 0.8499(2) 0.0805(2) 0.044(1) Uani 1 1 d . . . . .
H15A H 0.3324 0.8550 0.0506 0.053 Uiso 1 1 calc R U . . .
C16A C 0.4297(3) 0.8060(2) 0.0571(3) 0.0471(11) Uani 1 1 d . . . . .
H16A H 0.4141 0.7774 0.0080 0.057 Uiso 1 1 calc R U . . .
S17A S 0.52045(7) 0.80552(5) 0.12374(6) 0.0430(3) Uani 1 1 d . . . . .
C18A C 0.4966(2) 0.8690(2) 0.1883(2) 0.0351(9) Uani 1 1 d . . . . .
C19A C 0.5436(2) 0.89820(19) 0.2596(2) 0.0343(8) Uani 1 1 d . . . . .
H19A H 0.5941 0.8835 0.2797 0.041 Uiso 1 1 calc R U . . .
C20A C 0.5154(2) 0.95110(19) 0.3033(2) 0.0324(8) Uani 1 1 d . . . . .
C21A C 0.6376(2) 0.9636(2) 0.4074(3) 0.0398(9) Uani 1 1 d . . . . .
C22A C 0.7034(3) 0.9475(2) 0.4332(3) 0.0483(10) Uani 1 1 d . . . . .
C23A C 0.8349(10) 0.9319(7) 0.3668(8) 0.067(3) Uani 0.5 1 d D U P A 1
H23A H 0.8870 0.9136 0.3787 0.081 Uiso 0.5 1 calc R U P A 1
C24A C 0.8339(11) 1.0090(8) 0.3471(12) 0.087(3) Uani 0.5 1 d D U P A 1
H24A H 0.8672 1.0336 0.3955 0.130 Uiso 0.5 1 calc R U P A 1
H24B H 0.8510 1.0163 0.2964 0.130 Uiso 0.5 1 calc R U P A 1
H24C H 0.7829 1.0269 0.3366 0.130 Uiso 0.5 1 calc R U P A 1
C25A C 0.7825(11) 0.892(1) 0.2908(11) 0.096(3) Uani 0.5 1 d D U P A 1
H25A H 0.7302 0.9085 0.2764 0.116 Uiso 0.5 1 calc R U P A 1
H25B H 0.7844 0.8411 0.2994 0.116 Uiso 0.5 1 calc R U P A 1
C26A C 0.8271(11) 0.9178(10) 0.2197(10) 0.120(6) Uani 0.5 1 d D U P A 1
H26A H 0.8024 0.8978 0.1639 0.180 Uiso 0.5 1 calc R U P A 1
H26B H 0.8258 0.9686 0.2156 0.180 Uiso 0.5 1 calc R U P A 1
H26C H 0.8792 0.9021 0.2383 0.180 Uiso 0.5 1 calc R U P A 1
C23C C 0.8406(10) 0.9580(7) 0.3752(8) 0.067(3) Uani 0.5 1 d D U P A 2
H23C H 0.8935 0.9418 0.3880 0.081 Uiso 0.5 1 calc R U P A 2
C24C C 0.7971(11) 0.9234(9) 0.2924(11) 0.096(3) Uani 0.5 1 d D U P A 2
H24D H 0.7972 0.8730 0.3004 0.144 Uiso 0.5 1 calc R U P A 2
H24E H 0.7455 0.9405 0.2759 0.144 Uiso 0.5 1 calc R U P A 2
H24F H 0.8207 0.9346 0.2476 0.144 Uiso 0.5 1 calc R U P A 2
C25C C 0.8411(11) 1.0378(8) 0.3640(11) 0.087(3) Uani 0.5 1 d D U P A 2
H25C H 0.8775 1.0616 0.4116 0.104 Uiso 0.5 1 calc R U P A 2
H25D H 0.7910 1.0590 0.3536 0.104 Uiso 0.5 1 calc R U P A 2
C26C C 0.8702(12) 1.0326(13) 0.2748(13) 0.149(7) Uani 0.5 1 d D U P A 2
H26D H 0.8752 1.0795 0.2538 0.224 Uiso 0.5 1 calc R U P A 2
H26E H 0.9186 1.0090 0.2882 0.224 Uiso 0.5 1 calc R U P A 2
H26F H 0.8335 1.0064 0.2311 0.224 Uiso 0.5 1 calc R U P A 2
C27A C 0.8100(5) 0.8303(5) 0.4925(6) 0.103(2) Uani 0.638(7) 1 d D U P A 1
H27A H 0.7673 0.8154 0.4435 0.123 Uiso 0.638(7) 1 calc R U P A 1
C28A C 0.8687(9) 0.7875(8) 0.4683(12) 0.127(4) Uani 0.638(7) 1 d D U P A 1
H28A H 0.9183 0.8003 0.5046 0.190 Uiso 0.638(7) 1 calc R U P A 1
H28B H 0.8662 0.7962 0.4086 0.190 Uiso 0.638(7) 1 calc R U P A 1
H28C H 0.8597 0.7381 0.4759 0.190 Uiso 0.638(7) 1 calc R U P A 1
C29A C 0.7779(7) 0.8060(5) 0.5593(7) 0.075(2) Uani 0.638(7) 1 d D U P A 1
H29A H 0.7291 0.8294 0.5506 0.090 Uiso 0.638(7) 1 calc R U P A 1
H29B H 0.8108 0.8227 0.6144 0.090 Uiso 0.638(7) 1 calc R U P A 1
C30A C 0.765(2) 0.7298(13) 0.569(4) 0.084(2) Uani 0.638(7) 1 d D U P A 1
H30A H 0.7165 0.7167 0.5311 0.127 Uiso 0.638(7) 1 calc R U P A 1
H30B H 0.7671 0.7197 0.6279 0.127 Uiso 0.638(7) 1 calc R U P A 1
H30C H 0.8046 0.7034 0.5533 0.127 Uiso 0.638(7) 1 calc R U P A 1
C27C C 0.8100(5) 0.8303(5) 0.4925(6) 0.103(2) Uani 0.362(7) 1 d D U P A 2
H27C H 0.7995 0.8102 0.4340 0.123 Uiso 0.362(7) 1 calc R U P A 2
C28C C 0.8918(8) 0.8109(14) 0.5281(18) 0.127(4) Uani 0.362(7) 1 d D U P A 2
H28D H 0.9221 0.8390 0.5005 0.190 Uiso 0.362(7) 1 calc R U P A 2
H28E H 0.9077 0.8194 0.5895 0.190 Uiso 0.362(7) 1 calc R U P A 2
H28F H 0.8985 0.7616 0.5171 0.190 Uiso 0.362(7) 1 calc R U P A 2
C29C C 0.7515(9) 0.7972(9) 0.5212(13) 0.075(2) Uani 0.362(7) 1 d D U P A 2
H29C H 0.7091 0.7882 0.4702 0.090 Uiso 0.362(7) 1 calc R U P A 2
H29D H 0.7339 0.8314 0.5563 0.090 Uiso 0.362(7) 1 calc R U P A 2
C30C C 0.767(4) 0.731(2) 0.571(7) 0.084(2) Uani 0.362(7) 1 d D U P A 2
H30D H 0.7221 0.7156 0.5853 0.127 Uiso 0.362(7) 1 calc R U P A 2
H30E H 0.7826 0.6950 0.5370 0.127 Uiso 0.362(7) 1 calc R U P A 2
H30F H 0.8075 0.7385 0.6236 0.127 Uiso 0.362(7) 1 calc R U P A 2
C31A C 0.8461(11) 0.9898(8) 0.5590(8) 0.084(3) Uani 0.638(7) 1 d D U P A 1
H31A H 0.8434 1.0384 0.5367 0.100 Uiso 0.638(7) 1 calc R U P A 1
C32A C 0.9257(8) 0.9685(9) 0.594(1) 0.121(4) Uani 0.638(7) 1 d D U P A 1
H32A H 0.9516 1.0016 0.6377 0.182 Uiso 0.638(7) 1 calc R U P A 1
H32B H 0.9499 0.9676 0.5480 0.182 Uiso 0.638(7) 1 calc R U P A 1
H32C H 0.9279 0.9221 0.6191 0.182 Uiso 0.638(7) 1 calc R U P A 1
C33A C 0.7927(8) 0.9827(8) 0.6303(8) 0.096(3) Uani 0.638(7) 1 d D U P A 1
H33A H 0.7392 0.9893 0.6000 0.115 Uiso 0.638(7) 1 calc R U P A 1
H33B H 0.7990 0.9358 0.6562 0.115 Uiso 0.638(7) 1 calc R U P A 1
C34A C 0.8163(15) 1.0342(14) 0.6955(14) 0.218(10) Uani 0.638(7) 1 d D U P A 1
H34A H 0.8079 1.0171 0.7484 0.326 Uiso 0.638(7) 1 calc R U P A 1
H34B H 0.7874 1.0768 0.6778 0.326 Uiso 0.638(7) 1 calc R U P A 1
H34C H 0.8696 1.0440 0.7048 0.326 Uiso 0.638(7) 1 calc R U P A 1
C31C C 0.8507(17) 0.9688(16) 0.5567(13) 0.084(3) Uani 0.362(7) 1 d D U P A 2
H31C H 0.8284 1.0146 0.5344 0.100 Uiso 0.362(7) 1 calc R U P A 2
C32C C 0.8320(13) 0.9776(15) 0.6392(13) 0.096(3) Uani 0.362(7) 1 d D U P A 2
H32D H 0.8710 1.0051 0.6784 0.144 Uiso 0.362(7) 1 calc R U P A 2
H32E H 0.7838 1.0015 0.6290 0.144 Uiso 0.362(7) 1 calc R U P A 2
H32F H 0.8288 0.9319 0.6643 0.144 Uiso 0.362(7) 1 calc R U P A 2
C33C C 0.9417(12) 0.9975(17) 0.5679(16) 0.121(4) Uani 0.362(7) 1 d D U P A 2
H33C H 0.9745 0.9578 0.5650 0.145 Uiso 0.362(7) 1 calc R U P A 2
H33D H 0.9424 1.0304 0.5217 0.145 Uiso 0.362(7) 1 calc R U P A 2
C34C C 0.9674(17) 1.032(2) 0.650(2) 0.169(11) Uani 0.362(7) 1 d D U P A 2
H34D H 1.0185 1.0483 0.6580 0.254 Uiso 0.362(7) 1 calc R U P A 2
H34E H 0.9346 1.0708 0.6518 0.254 Uiso 0.362(7) 1 calc R U P A 2
H34F H 0.9665 0.9985 0.6949 0.254 Uiso 0.362(7) 1 calc R U P A 2
Si1B Si 0.91721(11) 1.16155(11) 0.01921(17) 0.0919(7) Uani 1 1 d . . . . .
C1B C 0.7310(2) 1.0221(2) 0.0378(3) 0.0416(9) Uani 1 1 d . . . . .
C2B C 0.7072(2) 0.9660(2) -0.0173(2) 0.0376(9) Uani 1 1 d . . . . .
C3B C 0.7493(3) 0.9402(2) -0.0714(3) 0.0433(10) Uani 1 1 d . . . . .
H3B H 0.7966 0.9597 -0.0689 0.052 Uiso 1 1 calc R U . . .
C4B C 0.7214(2) 0.8878(2) -0.1264(3) 0.042(1) Uani 1 1 d . . . . .
S5B S 0.76319(7) 0.84965(7) -0.19841(8) 0.0566(4) Uani 1 1 d . . . . .
C6B C 0.6886(3) 0.7939(3) -0.2344(3) 0.0549(12) Uani 1 1 d . . . . .
H6B H 0.6860 0.7609 -0.2782 0.066 Uiso 1 1 calc R U . . .
C7B C 0.6347(3) 0.8011(2) -0.1957(3) 0.0438(10) Uani 1 1 d . . . . .
H7B H 0.5904 0.7739 -0.2088 0.053 Uiso 1 1 calc R U . . .
C8B C 0.6515(2) 0.8549(2) -0.1315(2) 0.0399(9) Uani 1 1 d . . . . .
C9B C 0.6100(3) 0.8784(2) -0.0789(2) 0.0405(9) Uani 1 1 d . . . . .
H9B H 0.5631 0.8578 -0.0820 0.049 Uiso 1 1 calc R U . . .
C10B C 0.6372(2) 0.9331(2) -0.0204(2) 0.0374(9) Uani 1 1 d . . . . .
C11B C 0.5952(2) 0.9575(2) 0.0323(2) 0.0362(9) Uani 1 1 d . . . . .
H11B H 0.5489 0.9358 0.0299 0.043 Uiso 1 1 calc R U . . .
C12B C 0.6196(2) 1.0128(2) 0.0883(2) 0.0377(9) Uani 1 1 d . . . . .
C13B C 0.5751(2) 1.0376(2) 0.1407(2) 0.0373(9) Uani 1 1 d . . . . .
H13B H 0.5291 1.0155 0.1385 0.045 Uiso 1 1 calc R U . . .
C14B C 0.5987(3) 1.0929(2) 0.1938(2) 0.0405(9) Uani 1 1 d . . . . .
C15B C 0.5635(3) 1.1253(2) 0.2525(3) 0.0432(10) Uani 1 1 d . . . . .
H15B H 0.5167 1.1112 0.2592 0.052 Uiso 1 1 calc R U . . .
C16B C 0.6035(3) 1.1765(2) 0.2955(3) 0.0545(12) Uani 1 1 d . . . . .
H16B H 0.5885 1.2022 0.3374 0.065 Uiso 1 1 calc R U . . .
S17B S 0.68676(8) 1.19370(6) 0.26932(7) 0.0535(3) Uani 1 1 d . . . . .
C18B C 0.6685(3) 1.1258(2) 0.1961(2) 0.0435(10) Uani 1 1 d . . . . .
C19B C 0.7118(3) 1.1041(2) 0.1465(3) 0.0425(9) Uani 1 1 d . . . . .
H19B H 0.7574 1.1273 0.1491 0.051 Uiso 1 1 calc R U . . .
C20B C 0.6887(2) 1.0469(2) 0.0910(2) 0.0369(9) Uani 1 1 d . . . . .
C21B C 0.7959(3) 1.0608(2) 0.0351(3) 0.0485(11) Uani 1 1 d . . . . .
C22B C 0.8477(3) 1.0973(3) 0.0307(4) 0.0606(13) Uani 1 1 d . . . . .
C23B C 0.8577(7) 1.2476(7) -0.0168(10) 0.088(3) Uani 0.539(7) 1 d D U P A 1
H23B H 0.8507 1.2534 -0.0793 0.105 Uiso 0.539(7) 1 calc R U P A 1
C24B C 0.9312(9) 1.3122(10) 0.0398(13) 0.127(4) Uani 0.539(7) 1 d D U P A 1
H24G H 0.9789 1.3009 0.0290 0.190 Uiso 0.539(7) 1 calc R U P A 1
H24H H 0.9157 1.3591 0.0187 0.190 Uiso 0.539(7) 1 calc R U P A 1
H24I H 0.9370 1.3103 0.1012 0.190 Uiso 0.539(7) 1 calc R U P A 1
C25B C 0.7975(7) 1.2622(7) -0.0029(10) 0.087(3) Uani 0.539(7) 1 d D U P A 1
H25E H 0.7895 1.2218 0.0308 0.104 Uiso 0.539(7) 1 calc R U P A 1
H25F H 0.7614 1.2558 -0.0597 0.104 Uiso 0.539(7) 1 calc R U P A 1
C26B C 0.7619(13) 1.3218(13) 0.0349(15) 0.102(5) Uani 0.539(7) 1 d D U P A 1
H26G H 0.7104 1.3096 0.0325 0.153 Uiso 0.539(7) 1 calc R U P A 1
H26H H 0.7907 1.3296 0.0942 0.153 Uiso 0.539(7) 1 calc R U P A 1
H26I H 0.7621 1.3643 0.0019 0.153 Uiso 0.539(7) 1 calc R U P A 1
C23D C 0.8808(9) 1.2489(8) 0.0480(11) 0.088(3) Uani 0.461(7) 1 d D U P A 2
H23D H 0.9150 1.2620 0.1048 0.105 Uiso 0.461(7) 1 calc R U P A 2
C24D C 0.9107(12) 1.3038(12) -0.0324(15) 0.127(4) Uani 0.461(7) 1 d D U P A 2
H24J H 0.9606 1.2894 -0.0342 0.190 Uiso 0.461(7) 1 calc R U P A 2
H24K H 0.8752 1.2976 -0.0887 0.190 Uiso 0.461(7) 1 calc R U P A 2
H24L H 0.9118 1.3527 -0.0159 0.190 Uiso 0.461(7) 1 calc R U P A 2
C25D C 0.8175(9) 1.2680(9) 0.0492(11) 0.087(3) Uani 0.461(7) 1 d D U P A 2
H25G H 0.8257 1.2799 0.1099 0.104 Uiso 0.461(7) 1 calc R U P A 2
H25H H 0.7899 1.2236 0.0415 0.104 Uiso 0.461(7) 1 calc R U P A 2
C26D C 0.7558(15) 1.3197(15) 0.0051(18) 0.102(5) Uani 0.461(7) 1 d D U P A 2
H26J H 0.7136 1.3153 0.0294 0.153 Uiso 0.461(7) 1 calc R U P A 2
H26K H 0.7755 1.3671 0.0139 0.153 Uiso 0.461(7) 1 calc R U P A 2
H26L H 0.7389 1.3096 -0.0560 0.153 Uiso 0.461(7) 1 calc R U P A 2
C27B C 1.0074(5) 1.1491(5) 0.1062(7) 0.118(3) Uani 0.539(7) 1 d D U P A 1
H27B H 1.0468 1.1786 0.0929 0.142 Uiso 0.539(7) 1 calc R U P A 1
C28B C 1.0364(15) 1.0716(8) 0.1177(13) 0.114(5) Uani 0.539(7) 1 d D U P A 1
H28G H 1.0507 1.0570 0.0671 0.170 Uiso 0.539(7) 1 calc R U P A 1
H28H H 1.0799 1.0684 0.1679 0.170 Uiso 0.539(7) 1 calc R U P A 1
H28I H 0.9966 1.0412 0.1253 0.170 Uiso 0.539(7) 1 calc R U P A 1
C29B C 0.9830(13) 1.1824(10) 0.1724(12) 0.129(5) Uani 0.539(7) 1 d D U P A 1
H29E H 1.0258 1.2101 0.2063 0.155 Uiso 0.539(7) 1 calc R U P A 1
H29F H 0.9437 1.2160 0.1439 0.155 Uiso 0.539(7) 1 calc R U P A 1
C30B C 0.9551(13) 1.1455(13) 0.2311(13) 0.162(6) Uani 0.539(7) 1 d D U P A 1
H30G H 0.9419 1.1781 0.2704 0.243 Uiso 0.539(7) 1 calc R U P A 1
H30H H 0.9107 1.1192 0.2005 0.243 Uiso 0.539(7) 1 calc R U P A 1
H30I H 0.9934 1.1133 0.2633 0.243 Uiso 0.539(7) 1 calc R U P A 1
C27D C 1.0074(5) 1.1491(5) 0.1062(7) 0.118(3) Uani 0.461(7) 1 d D U P A 2
H27D H 1.0421 1.1830 0.0909 0.142 Uiso 0.461(7) 1 calc R U P A 2
C28D C 1.0347(18) 1.0765(9) 0.0799(16) 0.114(5) Uani 0.461(7) 1 d D U P A 2
H28J H 1.0248 1.0746 0.0179 0.170 Uiso 0.461(7) 1 calc R U P A 2
H28K H 1.0884 1.0713 0.1068 0.170 Uiso 0.461(7) 1 calc R U P A 2
H28L H 1.0077 1.0390 0.0987 0.170 Uiso 0.461(7) 1 calc R U P A 2
C29D C 1.0170(15) 1.1628(12) 0.1956(10) 0.129(5) Uani 0.461(7) 1 d D U P A 2
H29G H 0.9663 1.1656 0.2032 0.155 Uiso 0.461(7) 1 calc R U P A 2
H29H H 1.0410 1.1212 0.2271 0.155 Uiso 0.461(7) 1 calc R U P A 2
C30D C 1.0567(16) 1.2203(14) 0.2374(14) 0.162(6) Uani 0.461(7) 1 d D U P A 2
H30J H 1.0565 1.2199 0.2972 0.243 Uiso 0.461(7) 1 calc R U P A 2
H30K H 1.1083 1.2182 0.2342 0.243 Uiso 0.461(7) 1 calc R U P A 2
H30L H 1.0330 1.2630 0.2102 0.243 Uiso 0.461(7) 1 calc R U P A 2
C31B C 0.9277(10) 1.1326(9) -0.1001(11) 0.120(4) Uani 0.638(7) 1 d D U P A 1
H31B H 0.9297 1.0808 -0.1015 0.145 Uiso 0.638(7) 1 calc R U P A 1
C32B C 0.8529(12) 1.1577(16) -0.1771(17) 0.189(6) Uani 0.638(7) 1 d D U P A 1
H32G H 0.8683 1.1716 -0.2273 0.283 Uiso 0.638(7) 1 calc R U P A 1
H32H H 0.8292 1.1971 -0.1572 0.283 Uiso 0.638(7) 1 calc R U P A 1
H32I H 0.8174 1.1192 -0.1921 0.283 Uiso 0.638(7) 1 calc R U P A 1
C33B C 1.0002(10) 1.1594(11) -0.1107(12) 0.144(5) Uani 0.638(7) 1 d D U P A 1
H33E H 0.9990 1.2108 -0.1120 0.173 Uiso 0.638(7) 1 calc R U P A 1
H33F H 1.0418 1.1448 -0.0614 0.173 Uiso 0.638(7) 1 calc R U P A 1
C34B C 1.0134(13) 1.1329(14) -0.1904(15) 0.204(7) Uani 0.638(7) 1 d D U P A 1
H34G H 1.0458 1.0919 -0.1776 0.305 Uiso 0.638(7) 1 calc R U P A 1
H34H H 1.0376 1.1690 -0.2155 0.305 Uiso 0.638(7) 1 calc R U P A 1
H34I H 0.9656 1.1202 -0.2308 0.305 Uiso 0.638(7) 1 calc R U P A 1
C31D C 0.9373(14) 1.1673(16) -0.0736(16) 0.120(4) Uani 0.362(7) 1 d D U P A 2
H31D H 0.9639 1.2129 -0.0677 0.145 Uiso 0.362(7) 1 calc R U P A 2
C32D C 1.0059(17) 1.1121(17) -0.074(2) 0.144(5) Uani 0.362(7) 1 d D U P A 2
H32J H 1.0409 1.1095 -0.0172 0.216 Uiso 0.362(7) 1 calc R U P A 2
H32K H 0.9847 1.0660 -0.0914 0.216 Uiso 0.362(7) 1 calc R U P A 2
H32L H 1.0322 1.1282 -0.1147 0.216 Uiso 0.362(7) 1 calc R U P A 2
C33D C 0.8799(17) 1.176(2) -0.158(2) 0.189(6) Uani 0.362(7) 1 d D U P A 2
H33G H 0.8614 1.2241 -0.1636 0.226 Uiso 0.362(7) 1 calc R U P A 2
H33H H 0.9035 1.1670 -0.2040 0.226 Uiso 0.362(7) 1 calc R U P A 2
C34D C 0.8156(18) 1.128(3) -0.168(3) 0.204(7) Uani 0.362(7) 1 d D U P A 2
H34J H 0.7796 1.1349 -0.2237 0.305 Uiso 0.362(7) 1 calc R U P A 2
H34K H 0.8336 1.0796 -0.1635 0.305 Uiso 0.362(7) 1 calc R U P A 2
H34L H 0.7914 1.1367 -0.1231 0.305 Uiso 0.362(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1A C31C 1.715(19) . ?
Si1A C22A 1.824(5) . ?
Si1A C27C 1.885(9) . ?
Si1A C27A 1.885(9) . ?
Si1A C23A 1.892(14) . ?
Si1A C23C 1.924(14) . ?
Si1A C31A 1.950(13) . ?
C1A C20A 1.406(5) . ?
C1A C2A 1.418(5) . ?
C1A C21A 1.422(6) . ?
C2A C3A 1.410(6) . ?
C2A C10A 1.446(6) . ?
C3A C4A 1.359(6) . ?
C3A H3A 0.9500 . ?
C4A C8A 1.426(6) . ?
C4A S5A 1.747(4) . ?
S5A C6A 1.740(5) . ?
C6A C7A 1.349(6) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.476(5) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.373(6) . ?
C9A C10A 1.428(5) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.386(6) . ?
C11A C12A 1.399(5) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.420(6) . ?
C12A C20A 1.436(6) . ?
C13A C14A 1.370(6) . ?
C13A H13A 0.9500 . ?
C14A C18A 1.418(6) . ?
C14A C15A 1.449(6) . ?
C15A C16A 1.335(6) . ?
C15A H15A 0.9500 . ?
C16A S17A 1.737(5) . ?
C16A H16A 0.9500 . ?
S17A C18A 1.754(4) . ?
C18A C19A 1.368(6) . ?
C19A C20A 1.428(5) . ?
C19A H19A 0.9500 . ?
C21A C22A 1.220(6) . ?
C23A C24A 1.520(15) . ?
C23A C25A 1.553(16) . ?
C23A H23A 1.0000 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.685(19) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C23C C24C 1.523(16) . ?
C23C C25C 1.551(16) . ?
C23C H23C 1.0000 . ?
C24C H24D 0.9800 . ?
C24C H24E 0.9800 . ?
C24C H24F 0.9800 . ?
C25C C26C 1.697(19) . ?
C25C H25C 0.9900 . ?
C25C H25D 0.9900 . ?
C26C H26D 0.9800 . ?
C26C H26E 0.9800 . ?
C26C H26F 0.9800 . ?
C27A C29A 1.465(11) . ?
C27A C28A 1.509(12) . ?
C27A H27A 1.0000 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A C30A 1.50(2) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C27C C29C 1.452(13) . ?
C27C C28C 1.519(14) . ?
C27C H27C 1.0000 . ?
C28C H28D 0.9800 . ?
C28C H28E 0.9800 . ?
C28C H28F 0.9800 . ?
C29C C30C 1.50(2) . ?
C29C H29C 0.9900 . ?
C29C H29D 0.9900 . ?
C30C H30D 0.9800 . ?
C30C H30E 0.9800 . ?
C30C H30F 0.9800 . ?
C31A C32A 1.49(2) . ?
C31A C33A 1.74(2) . ?
C31A H31A 1.0000 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.43(2) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C31C C32C 1.50(2) . ?
C31C C33C 1.75(3) . ?
C31C H31C 1.0000 . ?
C32C H32D 0.9800 . ?
C32C H32E 0.9800 . ?
C32C H32F 0.9800 . ?
C33C C34C 1.45(2) . ?
C33C H33C 0.9900 . ?
C33C H33D 0.9900 . ?
C34C H34D 0.9800 . ?
C34C H34E 0.9800 . ?
C34C H34F 0.9800 . ?
Si1B C31D 1.67(2) . ?
Si1B C22B 1.840(6) . ?
Si1B C27D 1.889(10) . ?
Si1B C27B 1.889(10) . ?
Si1B C23D 1.924(16) . ?
Si1B C23B 1.990(14) . ?
Si1B C31B 2.094(16) . ?
C1B C2B 1.398(6) . ?
C1B C20B 1.413(6) . ?
C1B C21B 1.433(6) . ?
C2B C3B 1.429(6) . ?
C2B C10B 1.439(6) . ?
C3B C4B 1.355(6) . ?
C3B H3B 0.9500 . ?
C4B C8B 1.431(6) . ?
C4B S5B 1.749(4) . ?
S5B C6B 1.724(6) . ?
C6B C7B 1.339(6) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.446(6) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.387(6) . ?
C9B C10B 1.418(6) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.400(5) . ?
C11B C12B 1.397(6) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.433(6) . ?
C12B C20B 1.436(6) . ?
C13B C14B 1.368(6) . ?
C13B H13B 0.9500 . ?
C14B C18B 1.439(6) . ?
C14B C15B 1.450(6) . ?
C15B C16B 1.315(7) . ?
C15B H15B 0.9500 . ?
C16B S17B 1.755(6) . ?
C16B H16B 0.9500 . ?
S17B C18B 1.743(4) . ?
C18B C19B 1.362(6) . ?
C19B C20B 1.417(6) . ?
C19B H19B 0.9500 . ?
C21B C22B 1.213(7) . ?
C23B C25B 1.239(13) . ?
C23B C24B 1.890(16) . ?
C23B H23B 1.0000 . ?
C24B H24G 0.9800 . ?
C24B H24H 0.9800 . ?
C24B H24I 0.9800 . ?
C25B C26B 1.542(15) . ?
C25B H25E 0.9900 . ?
C25B H25F 0.9900 . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C26B H26I 0.9800 . ?
C23D C25D 1.241(14) . ?
C23D C24D 1.891(16) . ?
C23D H23D 1.0000 . ?
C24D H24J 0.9800 . ?
C24D H24K 0.9800 . ?
C24D H24L 0.9800 . ?
C25D C26D 1.540(16) . ?
C25D H25G 0.9900 . ?
C25D H25H 0.9900 . ?
C26D H26J 0.9800 . ?
C26D H26K 0.9800 . ?
C26D H26L 0.9800 . ?
C27B C29B 1.441(15) . ?
C27B C28B 1.582(14) . ?
C27B H27B 1.0000 . ?
C28B H28G 0.9800 . ?
C28B H28H 0.9800 . ?
C28B H28I 0.9800 . ?
C29B C30B 1.41(2) . ?
C29B H29E 0.9900 . ?
C29B H29F 0.9900 . ?
C30B H30G 0.9800 . ?
C30B H30H 0.9800 . ?
C30B H30I 0.9800 . ?
C27D C29D 1.449(15) . ?
C27D C28D 1.588(15) . ?
C27D H27D 1.0000 . ?
C28D H28J 0.9800 . ?
C28D H28K 0.9800 . ?
C28D H28L 0.9800 . ?
C29D C30D 1.40(2) . ?
C29D H29G 0.9900 . ?
C29D H29H 0.9900 . ?
C30D H30J 0.9800 . ?
C30D H30K 0.9800 . ?
C30D H30L 0.9800 . ?
C31B C33B 1.50(2) . ?
C31B C32B 1.67(3) . ?
C31B H31B 1.0000 . ?
C32B H32G 0.9800 . ?
C32B H32H 0.9800 . ?
C32B H32I 0.9800 . ?
C33B C34B 1.49(2) . ?
C33B H33E 0.9900 . ?
C33B H33F 0.9900 . ?
C34B H34G 0.9800 . ?
C34B H34H 0.9800 . ?
C34B H34I 0.9800 . ?
C31D C33D 1.50(2) . ?
C31D C32D 1.67(3) . ?
C31D H31D 1.0000 . ?
C32D H32J 0.9800 . ?
C32D H32K 0.9800 . ?
C32D H32L 0.9800 . ?
C33D C34D 1.49(2) . ?
C33D H33G 0.9900 . ?
C33D H33H 0.9900 . ?
C34D H34J 0.9800 . ?
C34D H34K 0.9800 . ?
C34D H34L 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
C31C Si1A C22A 112.6(12) . . ?
C31C Si1A C27C 106.8(11) . . ?
C22A Si1A C27C 107.2(3) . . ?
C22A Si1A C27A 107.2(3) . . ?
C22A Si1A C23A 105.8(5) . . ?
C27A Si1A C23A 103.7(5) . . ?
C31C Si1A C23C 107.2(12) . . ?
C22A Si1A C23C 105.1(5) . . ?
C27C Si1A C23C 118.2(5) . . ?
C22A Si1A C31A 104.4(6) . . ?
C27A Si1A C31A 116.9(5) . . ?
C23A Si1A C31A 117.8(8) . . ?
C20A C1A C2A 121.6(4) . . ?
C20A C1A C21A 119.6(3) . . ?
C2A C1A C21A 118.8(4) . . ?
C3A C2A C1A 122.2(4) . . ?
C3A C2A C10A 119.7(3) . . ?
C1A C2A C10A 118.1(4) . . ?
C4A C3A C2A 119.6(4) . . ?
C4A C3A H3A 120.2 . . ?
C2A C3A H3A 120.2 . . ?
C3A C4A C8A 122.2(4) . . ?
C3A C4A S5A 126.7(3) . . ?
C8A C4A S5A 111.2(3) . . ?
C6A S5A C4A 90.9(2) . . ?
C7A C6A S5A 115.4(3) . . ?
C7A C6A H6A 122.3 . . ?
S5A C6A H6A 122.3 . . ?
C6A C7A C8A 110.6(4) . . ?
C6A C7A H7A 124.7 . . ?
C8A C7A H7A 124.7 . . ?
C9A C8A C4A 119.7(4) . . ?
C9A C8A C7A 128.4(4) . . ?
C4A C8A C7A 111.9(4) . . ?
C8A C9A C10A 120.3(4) . . ?
C8A C9A H9A 119.9 . . ?
C10A C9A H9A 119.9 . . ?
C11A C10A C9A 122.0(4) . . ?
C11A C10A C2A 119.5(3) . . ?
C9A C10A C2A 118.6(4) . . ?
C10A C11A C12A 122.9(4) . . ?
C10A C11A H11A 118.6 . . ?
C12A C11A H11A 118.6 . . ?
C11A C12A C13A 122.0(4) . . ?
C11A C12A C20A 118.4(4) . . ?
C13A C12A C20A 119.6(3) . . ?
C14A C13A C12A 120.3(4) . . ?
C14A C13A H13A 119.9 . . ?
C12A C13A H13A 119.9 . . ?
C13A C14A C18A 119.7(4) . . ?
C13A C14A C15A 129.2(4) . . ?
C18A C14A C15A 111.1(4) . . ?
C16A C15A C14A 112.7(4) . . ?
C16A C15A H15A 123.6 . . ?
C14A C15A H15A 123.6 . . ?
C15A C16A S17A 114.5(3) . . ?
C15A C16A H16A 122.8 . . ?
S17A C16A H16A 122.8 . . ?
C16A S17A C18A 90.4(2) . . ?
C19A C18A C14A 122.5(3) . . ?
C19A C18A S17A 126.2(3) . . ?
C14A C18A S17A 111.3(3) . . ?
C18A C19A C20A 119.0(4) . . ?
C18A C19A H19A 120.5 . . ?
C20A C19A H19A 120.5 . . ?
C1A C20A C19A 121.4(4) . . ?
C1A C20A C12A 119.5(3) . . ?
C19A C20A C12A 119.0(4) . . ?
C22A C21A C1A 178.7(5) . . ?
C21A C22A Si1A 176.6(4) . . ?
C24A C23A C25A 110.3(10) . . ?
C24A C23A Si1A 104.9(10) . . ?
C25A C23A Si1A 112.2(11) . . ?
C24A C23A H23A 109.8 . . ?
C25A C23A H23A 109.8 . . ?
Si1A C23A H23A 109.8 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A C26A 95.(1) . . ?
C23A C25A H25A 112.7 . . ?
C26A C25A H25A 112.7 . . ?
C23A C25A H25B 112.7 . . ?
C26A C25A H25B 112.7 . . ?
H25A C25A H25B 110.2 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C24C C23C C25C 110.3(10) . . ?
C24C C23C Si1A 109.2(11) . . ?
C25C C23C Si1A 115.4(10) . . ?
C24C C23C H23C 107.2 . . ?
C25C C23C H23C 107.2 . . ?
Si1A C23C H23C 107.2 . . ?
C23C C24C H24D 109.5 . . ?
C23C C24C H24E 109.5 . . ?
H24D C24C H24E 109.5 . . ?
C23C C24C H24F 109.5 . . ?
H24D C24C H24F 109.5 . . ?
H24E C24C H24F 109.5 . . ?
C23C C25C C26C 93.4(10) . . ?
C23C C25C H25C 113.0 . . ?
C26C C25C H25C 113.0 . . ?
C23C C25C H25D 113.0 . . ?
C26C C25C H25D 113.0 . . ?
H25C C25C H25D 110.4 . . ?
C25C C26C H26D 109.5 . . ?
C25C C26C H26E 109.5 . . ?
H26D C26C H26E 109.5 . . ?
C25C C26C H26F 109.5 . . ?
H26D C26C H26F 109.5 . . ?
H26E C26C H26F 109.5 . . ?
C29A C27A C28A 120.0(9) . . ?
C29A C27A Si1A 117.6(6) . . ?
C28A C27A Si1A 119.0(8) . . ?
C29A C27A H27A 96.1 . . ?
C28A C27A H27A 96.1 . . ?
Si1A C27A H27A 96.1 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A C30A 119.8(16) . . ?
C27A C29A H29A 107.4 . . ?
C30A C29A H29A 107.4 . . ?
C27A C29A H29B 107.4 . . ?
C30A C29A H29B 107.4 . . ?
H29A C29A H29B 106.9 . . ?
C29A C30A H30A 109.5 . . ?
C29A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29C C27C C28C 122.2(13) . . ?
C29C C27C Si1A 119.3(9) . . ?
C28C C27C Si1A 109.2(12) . . ?
C29C C27C H27C 100.2 . . ?
C28C C27C H27C 100.2 . . ?
Si1A C27C H27C 100.2 . . ?
C27C C28C H28D 109.5 . . ?
C27C C28C H28E 109.5 . . ?
H28D C28C H28E 109.5 . . ?
C27C C28C H28F 109.5 . . ?
H28D C28C H28F 109.5 . . ?
H28E C28C H28F 109.5 . . ?
C27C C29C C30C 120.0(19) . . ?
C27C C29C H29C 107.3 . . ?
C30C C29C H29C 107.3 . . ?
C27C C29C H29D 107.3 . . ?
C30C C29C H29D 107.3 . . ?
H29C C29C H29D 106.9 . . ?
C29C C30C H30D 109.5 . . ?
C29C C30C H30E 109.5 . . ?
H30D C30C H30E 109.5 . . ?
C29C C30C H30F 109.5 . . ?
H30D C30C H30F 109.5 . . ?
H30E C30C H30F 109.5 . . ?
C32A C31A C33A 114.6(10) . . ?
C32A C31A Si1A 105.9(12) . . ?
C33A C31A Si1A 106.4(10) . . ?
C32A C31A H31A 109.9 . . ?
C33A C31A H31A 109.9 . . ?
Si1A C31A H31A 109.9 . . ?
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 . . ?
C34A C33A C31A 109.4(14) . . ?
C34A C33A H33A 109.8 . . ?
C31A C33A H33A 109.8 . . ?
C34A C33A H33B 109.8 . . ?
C31A C33A H33B 109.8 . . ?
H33A C33A H33B 108.2 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32C C31C Si1A 130(2) . . ?
C32C C31C C33C 109.6(12) . . ?
Si1A C31C C33C 120.1(19) . . ?
C32C C31C H31C 92.9 . . ?
Si1A C31C H31C 92.9 . . ?
C33C C31C H31C 92.9 . . ?
C31C C32C H32D 109.5 . . ?
C31C C32C H32E 109.5 . . ?
H32D C32C H32E 109.5 . . ?
C31C C32C H32F 109.5 . . ?
H32D C32C H32F 109.5 . . ?
H32E C32C H32F 109.5 . . ?
C34C C33C C31C 107.5(15) . . ?
C34C C33C H33C 110.2 . . ?
C31C C33C H33C 110.2 . . ?
C34C C33C H33D 110.2 . . ?
C31C C33C H33D 110.2 . . ?
H33C C33C H33D 108.5 . . ?
C33C C34C H34D 109.5 . . ?
C33C C34C H34E 109.5 . . ?
H34D C34C H34E 109.5 . . ?
C33C C34C H34F 109.5 . . ?
H34D C34C H34F 109.5 . . ?
H34E C34C H34F 109.5 . . ?
C31D Si1B C22B 118.9(11) . . ?
C31D Si1B C27D 108.3(9) . . ?
C22B Si1B C27D 109.9(4) . . ?
C22B Si1B C27B 109.9(4) . . ?
C31D Si1B C23D 110.5(11) . . ?
C22B Si1B C23D 104.9(5) . . ?
C27D Si1B C23D 103.1(6) . . ?
C22B Si1B C23B 104.0(4) . . ?
C27B Si1B C23B 129.3(5) . . ?
C22B Si1B C31B 99.8(5) . . ?
C27B Si1B C31B 111.8(6) . . ?
C23B Si1B C31B 97.8(7) . . ?
C2B C1B C20B 121.9(4) . . ?
C2B C1B C21B 120.0(4) . . ?
C20B C1B C21B 117.8(4) . . ?
C1B C2B C3B 122.7(4) . . ?
C1B C2B C10B 118.9(4) . . ?
C3B C2B C10B 118.4(4) . . ?
C4B C3B C2B 119.8(4) . . ?
C4B C3B H3B 120.1 . . ?
C2B C3B H3B 120.1 . . ?
C3B C4B C8B 122.9(4) . . ?
C3B C4B S5B 126.9(4) . . ?
C8B C4B S5B 110.2(3) . . ?
C6B S5B C4B 91.3(2) . . ?
C7B C6B S5B 114.5(4) . . ?
C7B C6B H6B 122.8 . . ?
S5B C6B H6B 122.8 . . ?
C6B C7B C8B 112.4(4) . . ?
C6B C7B H7B 123.8 . . ?
C8B C7B H7B 123.8 . . ?
C9B C8B C4B 118.4(4) . . ?
C9B C8B C7B 129.9(4) . . ?
C4B C8B C7B 111.6(4) . . ?
C8B C9B C10B 120.4(4) . . ?
C8B C9B H9B 119.8 . . ?
C10B C9B H9B 119.8 . . ?
C11B C10B C9B 120.6(4) . . ?
C11B C10B C2B 119.3(4) . . ?
C9B C10B C2B 120.0(4) . . ?
C12B C11B C10B 121.7(4) . . ?
C12B C11B H11B 119.2 . . ?
C10B C11B H11B 119.2 . . ?
C11B C12B C13B 120.7(4) . . ?
C11B C12B C20B 119.6(4) . . ?
C13B C12B C20B 119.7(4) . . ?
C14B C13B C12B 120.2(4) . . ?
C14B C13B H13B 119.9 . . ?
C12B C13B H13B 119.9 . . ?
C13B C14B C18B 119.1(4) . . ?
C13B C14B C15B 129.3(4) . . ?
C18B C14B C15B 111.6(4) . . ?
C16B C15B C14B 112.6(4) . . ?
C16B C15B H15B 123.7 . . ?
C14B C15B H15B 123.7 . . ?
C15B C16B S17B 114.7(4) . . ?
C15B C16B H16B 122.6 . . ?
S17B C16B H16B 122.6 . . ?
C18B S17B C16B 90.7(2) . . ?
C19B C18B C14B 122.2(4) . . ?
C19B C18B S17B 127.4(4) . . ?
C14B C18B S17B 110.4(3) . . ?
C18B C19B C20B 119.8(4) . . ?
C18B C19B H19B 120.1 . . ?
C20B C19B H19B 120.1 . . ?
C1B C20B C19B 122.5(4) . . ?
C1B C20B C12B 118.6(4) . . ?
C19B C20B C12B 118.9(4) . . ?
C22B C21B C1B 175.6(6) . . ?
C21B C22B Si1B 172.6(5) . . ?
C25B C23B C24B 109.2(11) . . ?
C25B C23B Si1B 126.3(12) . . ?
C24B C23B Si1B 97.9(9) . . ?
C25B C23B H23B 107.3 . . ?
C24B C23B H23B 107.3 . . ?
Si1B C23B H23B 107.3 . . ?
C23B C24B H24G 109.5 . . ?
C23B C24B H24H 109.5 . . ?
H24G C24B H24H 109.5 . . ?
C23B C24B H24I 109.5 . . ?
H24G C24B H24I 109.5 . . ?
H24H C24B H24I 109.5 . . ?
C23B C25B C26B 139.3(14) . . ?
C23B C25B H25E 102.3 . . ?
C26B C25B H25E 102.3 . . ?
C23B C25B H25F 102.3 . . ?
C26B C25B H25F 102.3 . . ?
H25E C25B H25F 104.8 . . ?
C25B C26B H26G 109.5 . . ?
C25B C26B H26H 109.5 . . ?
H26G C26B H26H 109.5 . . ?
C25B C26B H26I 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
C25D C23D C24D 108.2(11) . . ?
C25D C23D Si1B 131.8(15) . . ?
C24D C23D Si1B 97.2(10) . . ?
C25D C23D H23D 105.7 . . ?
C24D C23D H23D 105.7 . . ?
Si1B C23D H23D 105.7 . . ?
C23D C24D H24J 109.5 . . ?
C23D C24D H24K 109.5 . . ?
H24J C24D H24K 109.5 . . ?
C23D C24D H24L 109.5 . . ?
H24J C24D H24L 109.5 . . ?
H24K C24D H24L 109.5 . . ?
C23D C25D C26D 140.7(16) . . ?
C23D C25D H25G 101.9 . . ?
C26D C25D H25G 101.9 . . ?
C23D C25D H25H 101.9 . . ?
C26D C25D H25H 101.9 . . ?
H25G C25D H25H 104.7 . . ?
C25D C26D H26J 109.5 . . ?
C25D C26D H26K 109.5 . . ?
H26J C26D H26K 109.5 . . ?
C25D C26D H26L 109.5 . . ?
H26J C26D H26L 109.5 . . ?
H26K C26D H26L 109.5 . . ?
C29B C27B C28B 120.0(12) . . ?
C29B C27B Si1B 96.2(11) . . ?
C28B C27B Si1B 114.3(11) . . ?
C29B C27B H27B 108.5 . . ?
C28B C27B H27B 108.5 . . ?
Si1B C27B H27B 108.5 . . ?
C27B C28B H28G 109.5 . . ?
C27B C28B H28H 109.5 . . ?
H28G C28B H28H 109.5 . . ?
C27B C28B H28I 109.5 . . ?
H28G C28B H28I 109.5 . . ?
H28H C28B H28I 109.5 . . ?
C30B C29B C27B 123.0(16) . . ?
C30B C29B H29E 106.6 . . ?
C27B C29B H29E 106.6 . . ?
C30B C29B H29F 106.6 . . ?
C27B C29B H29F 106.6 . . ?
H29E C29B H29F 106.5 . . ?
C29B C30B H30G 109.5 . . ?
C29B C30B H30H 109.5 . . ?
H30G C30B H30H 109.5 . . ?
C29B C30B H30I 109.5 . . ?
H30G C30B H30I 109.5 . . ?
H30H C30B H30I 109.5 . . ?
C29D C27D C28D 118.5(13) . . ?
C29D C27D Si1B 124.7(12) . . ?
C28D C27D Si1B 101.1(13) . . ?
C29D C27D H27D 103.3 . . ?
C28D C27D H27D 103.3 . . ?
Si1B C27D H27D 103.3 . . ?
C27D C28D H28J 109.5 . . ?
C27D C28D H28K 109.5 . . ?
H28J C28D H28K 109.5 . . ?
C27D C28D H28L 109.5 . . ?
H28J C28D H28L 109.5 . . ?
H28K C28D H28L 109.5 . . ?
C30D C29D C27D 122.5(18) . . ?
C30D C29D H29G 106.7 . . ?
C27D C29D H29G 106.7 . . ?
C30D C29D H29H 106.7 . . ?
C27D C29D H29H 106.7 . . ?
H29G C29D H29H 106.6 . . ?
C29D C30D H30J 109.5 . . ?
C29D C30D H30K 109.5 . . ?
H30J C30D H30K 109.5 . . ?
C29D C30D H30L 109.5 . . ?
H30J C30D H30L 109.5 . . ?
H30K C30D H30L 109.5 . . ?
C33B C31B C32B 113.7(15) . . ?
C33B C31B Si1B 109.8(12) . . ?
C32B C31B Si1B 110.5(14) . . ?
C33B C31B H31B 107.5 . . ?
C32B C31B H31B 107.5 . . ?
Si1B C31B H31B 107.5 . . ?
C31B C32B H32G 109.5 . . ?
C31B C32B H32H 109.5 . . ?
H32G C32B H32H 109.5 . . ?
C31B C32B H32I 109.5 . . ?
H32G C32B H32I 109.5 . . ?
H32H C32B H32I 109.5 . . ?
C34B C33B C31B 111.1(17) . . ?
C34B C33B H33E 109.4 . . ?
C31B C33B H33E 109.4 . . ?
C34B C33B H33F 109.4 . . ?
C31B C33B H33F 109.4 . . ?
H33E C33B H33F 108.0 . . ?
C33B C34B H34G 109.5 . . ?
C33B C34B H34H 109.5 . . ?
H34G C34B H34H 109.5 . . ?
C33B C34B H34I 109.5 . . ?
H34G C34B H34I 109.5 . . ?
H34H C34B H34I 109.5 . . ?
C33D C31D C32D 114.4(16) . . ?
C33D C31D Si1B 124.1(19) . . ?
C32D C31D Si1B 109(2) . . ?
C33D C31D H31D 101.7 . . ?
C32D C31D H31D 101.7 . . ?
Si1B C31D H31D 101.7 . . ?
C31D C32D H32J 109.5 . . ?
C31D C32D H32K 109.5 . . ?
H32J C32D H32K 109.5 . . ?
C31D C32D H32L 109.5 . . ?
H32J C32D H32L 109.5 . . ?
H32K C32D H32L 109.5 . . ?
C34D C33D C31D 112.3(19) . . ?
C34D C33D H33G 109.1 . . ?
C31D C33D H33G 109.1 . . ?
C34D C33D H33H 109.1 . . ?
C31D C33D H33H 109.1 . . ?
H33G C33D H33H 107.9 . . ?
C33D C34D H34J 109.5 . . ?
C33D C34D H34K 109.5 . . ?
H34J C34D H34K 109.5 . . ?
C33D C34D H34L 109.5 . . ?
H34J C34D H34L 109.5 . . ?
H34K C34D H34L 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
C20A C1A C2A C3A -178.5(3) . . . . ?
C21A C1A C2A C3A 0.2(5) . . . . ?
C20A C1A C2A C10A 0.5(5) . . . . ?
C21A C1A C2A C10A 179.2(3) . . . . ?
C1A C2A C3A C4A 179.1(3) . . . . ?
C10A C2A C3A C4A 0.0(5) . . . . ?
C2A C3A C4A C8A 0.1(5) . . . . ?
C2A C3A C4A S5A -180.0(3) . . . . ?
C3A C4A S5A C6A -179.7(4) . . . . ?
C8A C4A S5A C6A 0.2(3) . . . . ?
C4A S5A C6A C7A 0.4(3) . . . . ?
S5A C6A C7A C8A -0.8(4) . . . . ?
C3A C4A C8A C9A 0.0(6) . . . . ?
S5A C4A C8A C9A -180.0(3) . . . . ?
C3A C4A C8A C7A 179.2(3) . . . . ?
S5A C4A C8A C7A -0.7(4) . . . . ?
C6A C7A C8A C9A -179.8(4) . . . . ?
C6A C7A C8A C4A 1.0(5) . . . . ?
C4A C8A C9A C10A -0.1(5) . . . . ?
C7A C8A C9A C10A -179.2(3) . . . . ?
C8A C9A C10A C11A -179.0(3) . . . . ?
C8A C9A C10A C2A 0.2(5) . . . . ?
C3A C2A C10A C11A 179.0(3) . . . . ?
C1A C2A C10A C11A 0.0(5) . . . . ?
C3A C2A C10A C9A -0.1(5) . . . . ?
C1A C2A C10A C9A -179.2(3) . . . . ?
C9A C10A C11A C12A 178.6(3) . . . . ?
C2A C10A C11A C12A -0.6(6) . . . . ?
C10A C11A C12A C13A -179.1(3) . . . . ?
C10A C11A C12A C20A 0.7(5) . . . . ?
C11A C12A C13A C14A 179.3(3) . . . . ?
C20A C12A C13A C14A -0.5(5) . . . . ?
C12A C13A C14A C18A -0.1(5) . . . . ?
C12A C13A C14A C15A -179.2(4) . . . . ?
C13A C14A C15A C16A 177.7(4) . . . . ?
C18A C14A C15A C16A -1.5(5) . . . . ?
C14A C15A C16A S17A 1.1(5) . . . . ?
C15A C16A S17A C18A -0.3(3) . . . . ?
C13A C14A C18A C19A 0.7(6) . . . . ?
C15A C14A C18A C19A 179.9(3) . . . . ?
C13A C14A C18A S17A -178.0(3) . . . . ?
C15A C14A C18A S17A 1.2(4) . . . . ?
C16A S17A C18A C19A -179.2(4) . . . . ?
C16A S17A C18A C14A -0.6(3) . . . . ?
C14A C18A C19A C20A -0.6(5) . . . . ?
S17A C18A C19A C20A 177.9(3) . . . . ?
C2A C1A C20A C19A 178.6(3) . . . . ?
C21A C1A C20A C19A -0.1(5) . . . . ?
C2A C1A C20A C12A -0.4(5) . . . . ?
C21A C1A C20A C12A -179.1(3) . . . . ?
C18A C19A C20A C1A -179.1(3) . . . . ?
C18A C19A C20A C12A -0.1(5) . . . . ?
C11A C12A C20A C1A -0.2(5) . . . . ?
C13A C12A C20A C1A 179.6(3) . . . . ?
C11A C12A C20A C19A -179.2(3) . . . . ?
C13A C12A C20A C19A 0.6(5) . . . . ?
C22A Si1A C23A C24A 70.6(10) . . . . ?
C27A Si1A C23A C24A -176.7(9) . . . . ?
C31A Si1A C23A C24A -45.7(12) . . . . ?
C22A Si1A C23A C25A -49.1(11) . . . . ?
C27A Si1A C23A C25A 63.6(11) . . . . ?
C31A Si1A C23A C25A -165.4(11) . . . . ?
C24A C23A C25A C26A 58.6(16) . . . . ?
Si1A C23A C25A C26A 175.1(11) . . . . ?
C24C C23C C25C C26C -50.6(16) . . . . ?
Si1A C23C C25C C26C -175.0(12) . . . . ?
C22A Si1A C27A C29A -59.0(9) . . . . ?
C23A Si1A C27A C29A -170.7(10) . . . . ?
C31A Si1A C27A C29A 57.7(12) . . . . ?
C22A Si1A C27A C28A 141.6(10) . . . . ?
C23A Si1A C27A C28A 29.9(12) . . . . ?
C31A Si1A C27A C28A -101.7(13) . . . . ?
C28A C27A C29A C30A -36(3) . . . . ?
Si1A C27A C29A C30A 165(3) . . . . ?
C31C Si1A C27C C29C 93.4(17) . . . . ?
C22A Si1A C27C C29C -27.5(12) . . . . ?
C23C Si1A C27C C29C -145.8(12) . . . . ?
C31C Si1A C27C C28C -54.0(18) . . . . ?
C22A Si1A C27C C28C -174.9(12) . . . . ?
C23C Si1A C27C C28C 66.8(14) . . . . ?
C28C C27C C29C C30C -15(6) . . . . ?
Si1A C27C C29C C30C -158(5) . . . . ?
C32A C31A C33A C34A 69.9(19) . . . . ?
Si1A C31A C33A C34A -173.5(15) . . . . ?
C22A Si1A C31C C32C 48(3) . . . . ?
C27C Si1A C31C C32C -70(3) . . . . ?
C23C Si1A C31C C32C 163(3) . . . . ?
C22A Si1A C31C C33C -143(2) . . . . ?
C27C Si1A C31C C33C 99(2) . . . . ?
C23C Si1A C31C C33C -28(3) . . . . ?
C32C C31C C33C C34C -9(4) . . . . ?
Si1A C31C C33C C34C -180(3) . . . . ?
C20B C1B C2B C3B -179.9(4) . . . . ?
C21B C1B C2B C3B 6.7(6) . . . . ?
C20B C1B C2B C10B 0.6(6) . . . . ?
C21B C1B C2B C10B -172.8(4) . . . . ?
C1B C2B C3B C4B -176.8(4) . . . . ?
C10B C2B C3B C4B 2.7(6) . . . . ?
C2B C3B C4B C8B -1.9(6) . . . . ?
C2B C3B C4B S5B 179.2(3) . . . . ?
C3B C4B S5B C6B -179.7(4) . . . . ?
C8B C4B S5B C6B 1.2(3) . . . . ?
C4B S5B C6B C7B -0.8(4) . . . . ?
S5B C6B C7B C8B 0.1(5) . . . . ?
C3B C4B C8B C9B 1.1(6) . . . . ?
S5B C4B C8B C9B -179.8(3) . . . . ?
C3B C4B C8B C7B 179.5(4) . . . . ?
S5B C4B C8B C7B -1.4(5) . . . . ?
C6B C7B C8B C9B 179.1(4) . . . . ?
C6B C7B C8B C4B 0.9(6) . . . . ?
C4B C8B C9B C10B -1.1(6) . . . . ?
C7B C8B C9B C10B -179.2(4) . . . . ?
C8B C9B C10B C11B 179.5(4) . . . . ?
C8B C9B C10B C2B 2.0(6) . . . . ?
C1B C2B C10B C11B -0.7(6) . . . . ?
C3B C2B C10B C11B 179.8(4) . . . . ?
C1B C2B C10B C9B 176.8(4) . . . . ?
C3B C2B C10B C9B -2.7(6) . . . . ?
C9B C10B C11B C12B -177.8(4) . . . . ?
C2B C10B C11B C12B -0.3(6) . . . . ?
C10B C11B C12B C13B 179.0(4) . . . . ?
C10B C11B C12B C20B 1.3(6) . . . . ?
C11B C12B C13B C14B -178.5(4) . . . . ?
C20B C12B C13B C14B -0.7(6) . . . . ?
C12B C13B C14B C18B 0.2(6) . . . . ?
C12B C13B C14B C15B -179.0(4) . . . . ?
C13B C14B C15B C16B 178.1(4) . . . . ?
C18B C14B C15B C16B -1.1(5) . . . . ?
C14B C15B C16B S17B 1.5(5) . . . . ?
C15B C16B S17B C18B -1.3(4) . . . . ?
C13B C14B C18B C19B 0.5(6) . . . . ?
C15B C14B C18B C19B 179.8(4) . . . . ?
C13B C14B C18B S17B -179.2(3) . . . . ?
C15B C14B C18B S17B 0.1(4) . . . . ?
C16B S17B C18B C19B -179.1(4) . . . . ?
C16B S17B C18B C14B 0.6(3) . . . . ?
C14B C18B C19B C20B -0.6(6) . . . . ?
S17B C18B C19B C20B 179.0(3) . . . . ?
C2B C1B C20B C19B -179.3(4) . . . . ?
C21B C1B C20B C19B -5.8(6) . . . . ?
C2B C1B C20B C12B 0.4(6) . . . . ?
C21B C1B C20B C12B 174.0(4) . . . . ?
C18B C19B C20B C1B 179.8(4) . . . . ?
C18B C19B C20B C12B 0.0(6) . . . . ?
C11B C12B C20B C1B -1.4(6) . . . . ?
C13B C12B C20B C1B -179.1(4) . . . . ?
C11B C12B C20B C19B 178.4(4) . . . . ?
C13B C12B C20B C19B 0.6(6) . . . . ?
C24B C23B C25B C26B 12(3) . . . . ?
Si1B C23B C25B C26B 128(2) . . . . ?
C24D C23D C25D C26D 2(4) . . . . ?
Si1B C23D C25D C26D -116(3) . . . . ?
C22B Si1B C27B C29B -77.9(10) . . . . ?
C23B Si1B C27B C29B 51.0(11) . . . . ?
C31B Si1B C27B C29B 172.2(10) . . . . ?
C22B Si1B C27B C28B 49.0(11) . . . . ?
C23B Si1B C27B C28B 178.(1) . . . . ?
C31B Si1B C27B C28B -60.9(12) . . . . ?
C28B C27B C29B C30B -26(3) . . . . ?
Si1B C27B C29B C30B 97(2) . . . . ?
C31D Si1B C27D C29D 160.2(17) . . . . ?
C22B Si1B C27D C29D -68.4(13) . . . . ?
C23D Si1B C27D C29D 43.0(14) . . . . ?
C31D Si1B C27D C28D -63.2(16) . . . . ?
C22B Si1B C27D C28D 68.3(12) . . . . ?
C23D Si1B C27D C28D 179.6(12) . . . . ?
C28D C27D C29D C30D 123(3) . . . . ?
Si1B C27D C29D C30D -107(3) . . . . ?
C32B C31B C33B C34B -62(3) . . . . ?
Si1B C31B C33B C34B 173.4(16) . . . . ?
C22B Si1B C31D C33D 52(3) . . . . ?
C27D Si1B C31D C33D 178(3) . . . . ?
C23D Si1B C31D C33D -69(3) . . . . ?
C22B Si1B C31D C32D -88(2) . . . . ?
C27D Si1B C31D C32D 38(2) . . . . ?
C23D Si1B C31D C32D 150.5(18) . . . . ?
C32D C31D C33D C34D 93(4) . . . . ?
Si1B C31D C33D C34D -46(4) . . . . ?

_refine_diff_density_max         0.925
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.092



