# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_F211
_audit_block_doi                 10.5517/cc1jn1jr
_database_code_depnum_ccdc_archive 'CCDC 1419444'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        Th1-TIPS
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H66 S3 Si2'
_chemical_formula_weight         795.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.8336(6)
_cell_length_b                   14.2701(9)
_cell_length_c                   16.3902(10)
_cell_angle_alpha                83.637(2)
_cell_angle_beta                 85.505(2)
_cell_angle_gamma                83.306(2)
_cell_volume                     2265.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9138
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.24

_exptl_crystal_description       Thin_Plate
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.248
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5761
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Microfocusing Source'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48687
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.364
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11236
_reflns_number_gt                8402
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+2.7999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11236
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1444
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.73554(7) 0.94179(5) 0.67093(4) 0.02272(15) Uani 1 1 d . . . . .
Si2 Si 0.79565(6) 0.72909(5) 0.24976(4) 0.01964(14) Uani 1 1 d . . . . .
S1 S 0.50285(6) 0.70971(4) 0.52261(4) 0.02119(13) Uani 1 1 d . . . . .
S2 S 0.17279(7) 0.61002(5) 0.68454(4) 0.02871(15) Uani 1 1 d . . . . .
S3 S 0.20833(6) 0.51228(4) 0.51343(3) 0.02123(13) Uani 1 1 d . . . . .
C1 C 0.4190(2) 0.62781(15) 0.47837(14) 0.0197(5) Uani 1 1 d . . . . .
C2 C 0.3115(2) 0.59621(16) 0.53434(14) 0.0194(5) Uani 1 1 d . . . . .
C3 C 0.2970(2) 0.63684(16) 0.60663(14) 0.0204(5) Uani 1 1 d . . . . .
C4 C 0.3931(2) 0.70277(16) 0.61225(14) 0.0212(5) Uani 1 1 d . . . . .
C5 C 0.3994(2) 0.75467(16) 0.67754(15) 0.0216(5) Uani 1 1 d . . . . .
C6 C 0.3032(2) 0.74475(17) 0.75099(14) 0.0222(5) Uani 1 1 d . . . . .
C7 C 0.2017(2) 0.68320(17) 0.75931(15) 0.0245(5) Uani 1 1 d . . . . .
C8 C 0.1161(3) 0.67492(19) 0.83088(16) 0.0282(5) Uani 1 1 d . . . . .
H8 H 0.0465 0.6334 0.8353 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1312(3) 0.72624(19) 0.89559(16) 0.0288(6) Uani 1 1 d . . . . .
H9 H 0.0727 0.7191 0.9443 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2314(2) 0.78823(17) 0.88999(15) 0.0240(5) Uani 1 1 d . . . . .
C11 C 0.3141(2) 0.79734(17) 0.81759(15) 0.0235(5) Uani 1 1 d . . . . .
H11 H 0.3810 0.8409 0.8127 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4514(2) 0.60136(16) 0.40042(14) 0.0195(5) Uani 1 1 d . . . . .
C13 C 0.3714(2) 0.53594(15) 0.36601(14) 0.0186(5) Uani 1 1 d . . . . .
C14 C 0.4030(2) 0.51345(16) 0.28486(14) 0.0199(5) Uani 1 1 d . . . . .
H14 H 0.4801 0.5379 0.2549 0.024 Uiso 1 1 calc R U . . .
C15 C 0.3269(2) 0.45714(16) 0.24646(14) 0.0204(5) Uani 1 1 d . . . . .
C16 C 0.2148(2) 0.42148(17) 0.29248(15) 0.0243(5) Uani 1 1 d . . . . .
H16 H 0.1602 0.3831 0.2679 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1818(2) 0.44078(17) 0.37252(15) 0.0224(5) Uani 1 1 d . . . . .
H17 H 0.1054 0.4155 0.4024 0.027 Uiso 1 1 calc R U . . .
C18 C 0.2601(2) 0.49737(16) 0.41012(14) 0.0196(5) Uani 1 1 d . . . . .
C19 C 0.2508(3) 0.84034(18) 0.96497(15) 0.0281(5) Uani 1 1 d . . . . .
C20 C 0.3613(3) 0.9088(2) 0.94659(17) 0.0363(6) Uani 1 1 d . . . . .
H20A H 0.3354 0.9559 0.9007 0.054 Uiso 1 1 calc R U . . .
H20B H 0.4495 0.8731 0.9319 0.054 Uiso 1 1 calc R U . . .
H20C H 0.3694 0.9411 0.9954 0.054 Uiso 1 1 calc R U . . .
C21 C 0.2937(3) 0.7657(2) 1.03552(17) 0.0409(7) Uani 1 1 d . . . . .
H21A H 0.3045 0.7973 1.0844 0.061 Uiso 1 1 calc R U . . .
H21B H 0.3810 0.7300 1.0193 0.061 Uiso 1 1 calc R U . . .
H21C H 0.2230 0.7222 1.0480 0.061 Uiso 1 1 calc R U . . .
C22 C 0.1156(3) 0.8971(2) 0.99115(18) 0.0386(7) Uani 1 1 d . . . . .
H22A H 0.0902 0.9469 0.9472 0.058 Uiso 1 1 calc R U . . .
H22B H 0.1267 0.9260 1.0414 0.058 Uiso 1 1 calc R U . . .
H22C H 0.0433 0.8546 1.0016 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3572(2) 0.43727(17) 0.15638(14) 0.0224(5) Uani 1 1 d . . . . .
C24 C 0.5004(3) 0.46054(19) 0.12347(15) 0.0290(6) Uani 1 1 d . . . . .
H24A H 0.5050 0.5289 0.1220 0.044 Uiso 1 1 calc R U . . .
H24B H 0.5193 0.4412 0.0678 0.044 Uiso 1 1 calc R U . . .
H24C H 0.5687 0.4264 0.1595 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2505(3) 0.49876(19) 0.10434(16) 0.0312(6) Uani 1 1 d . . . . .
H25A H 0.1585 0.4822 0.1233 0.047 Uiso 1 1 calc R U . . .
H25B H 0.2692 0.4874 0.0464 0.047 Uiso 1 1 calc R U . . .
H25C H 0.2557 0.5659 0.1101 0.047 Uiso 1 1 calc R U . . .
C26 C 0.3463(3) 0.33276(17) 0.14718(15) 0.0270(5) Uani 1 1 d . . . . .
H26A H 0.4069 0.2925 0.1845 0.041 Uiso 1 1 calc R U . . .
H26B H 0.3735 0.3200 0.0903 0.041 Uiso 1 1 calc R U . . .
H26C H 0.2513 0.3190 0.1608 0.041 Uiso 1 1 calc R U . . .
C27 C 0.5024(2) 0.81719(17) 0.67511(14) 0.0221(5) Uani 1 1 d . . . . .
C28 C 0.5909(2) 0.86937(17) 0.67481(15) 0.0234(5) Uani 1 1 d . . . . .
C29 C 0.7410(3) 0.98636(18) 0.77454(16) 0.0275(5) Uani 1 1 d . . . . .
H29 H 0.8183 1.0267 0.7707 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6083(3) 1.0495(2) 0.79545(17) 0.0346(6) Uani 1 1 d . . . . .
H30A H 0.5294 1.0139 0.7940 0.052 Uiso 1 1 calc R U . . .
H30B H 0.6000 1.1057 0.7551 0.052 Uiso 1 1 calc R U . . .
H30C H 0.6109 1.0694 0.8506 0.052 Uiso 1 1 calc R U . . .
C31 C 0.7684(3) 0.9066(2) 0.84328(17) 0.0363(6) Uani 1 1 d . . . . .
H31A H 0.7714 0.9338 0.8954 0.054 Uiso 1 1 calc R U . . .
H31B H 0.8566 0.8698 0.8306 0.054 Uiso 1 1 calc R U . . .
H31C H 0.6950 0.8651 0.8480 0.054 Uiso 1 1 calc R U . . .
C32 C 0.8934(3) 0.85731(19) 0.64985(16) 0.0282(5) Uani 1 1 d . . . . .
H32 H 0.8942 0.8057 0.6964 0.034 Uiso 1 1 calc R U . . .
C33 C 1.0273(3) 0.9025(2) 0.6518(2) 0.0421(7) Uani 1 1 d . . . . .
H33A H 1.1058 0.8555 0.6414 0.063 Uiso 1 1 calc R U . . .
H33B H 1.0321 0.9246 0.7060 0.063 Uiso 1 1 calc R U . . .
H33C H 1.0294 0.9565 0.6093 0.063 Uiso 1 1 calc R U . . .
C34 C 0.8926(3) 0.8085(2) 0.57161(17) 0.0352(6) Uani 1 1 d . . . . .
H34A H 0.9003 0.8553 0.5235 0.053 Uiso 1 1 calc R U . . .
H34B H 0.8066 0.7800 0.5718 0.053 Uiso 1 1 calc R U . . .
H34C H 0.9702 0.7590 0.5693 0.053 Uiso 1 1 calc R U . . .
C35 C 0.6964(3) 1.04644(18) 0.59201(16) 0.0282(5) Uani 1 1 d . . . . .
H35 H 0.6027 1.0758 0.6092 0.034 Uiso 1 1 calc R U . . .
C36 C 0.7912(3) 1.1248(2) 0.5909(2) 0.0384(7) Uani 1 1 d . . . . .
H36A H 0.8854 1.1000 0.5748 0.058 Uiso 1 1 calc R U . . .
H36B H 0.7879 1.1462 0.6459 0.058 Uiso 1 1 calc R U . . .
H36C H 0.7606 1.1784 0.5514 0.058 Uiso 1 1 calc R U . . .
C37 C 0.6864(3) 1.0194(2) 0.50582(17) 0.0360(6) Uani 1 1 d . . . . .
H37A H 0.6473 1.0747 0.4710 0.054 Uiso 1 1 calc R U . . .
H37B H 0.6273 0.9683 0.5081 0.054 Uiso 1 1 calc R U . . .
H37C H 0.7782 0.9978 0.4827 0.054 Uiso 1 1 calc R U . . .
C38 C 0.5594(2) 0.64150(16) 0.35071(14) 0.0214(5) Uani 1 1 d . . . . .
C39 C 0.6505(2) 0.67652(17) 0.30852(15) 0.0240(5) Uani 1 1 d . . . . .
C40 C 0.9546(2) 0.67392(17) 0.30130(15) 0.0227(5) Uani 1 1 d . . . . .
H40 H 0.9513 0.6037 0.3063 0.027 Uiso 1 1 calc R U . . .
C41 C 0.9572(3) 0.70101(18) 0.38863(15) 0.0277(5) Uani 1 1 d . . . . .
H41A H 1.0331 0.6627 0.4160 0.042 Uiso 1 1 calc R U . . .
H41B H 0.8703 0.6894 0.4195 0.042 Uiso 1 1 calc R U . . .
H41C H 0.9699 0.7684 0.3865 0.042 Uiso 1 1 calc R U . . .
C42 C 1.0881(3) 0.6932(2) 0.25089(17) 0.0329(6) Uani 1 1 d . . . . .
H42A H 1.0975 0.7612 0.2460 0.049 Uiso 1 1 calc R U . . .
H42B H 1.0861 0.6726 0.1959 0.049 Uiso 1 1 calc R U . . .
H42C H 1.1662 0.6580 0.2785 0.049 Uiso 1 1 calc R U . . .
C43 C 0.7586(2) 0.86179(17) 0.24865(15) 0.0232(5) Uani 1 1 d . . . . .
H43 H 0.6787 0.8805 0.2139 0.028 Uiso 1 1 calc R U . . .
C44 C 0.7140(3) 0.89677(19) 0.33224(17) 0.0321(6) Uani 1 1 d . . . . .
H44A H 0.7928 0.8885 0.3664 0.048 Uiso 1 1 calc R U . . .
H44B H 0.6417 0.8602 0.3593 0.048 Uiso 1 1 calc R U . . .
H44C H 0.6788 0.9641 0.3247 0.048 Uiso 1 1 calc R U . . .
C45 C 0.8754(3) 0.91511(19) 0.20666(19) 0.0364(6) Uani 1 1 d . . . . .
H45A H 0.8453 0.9833 0.2003 0.055 Uiso 1 1 calc R U . . .
H45B H 0.9010 0.8932 0.1524 0.055 Uiso 1 1 calc R U . . .
H45C H 0.9549 0.9030 0.2404 0.055 Uiso 1 1 calc R U . . .
C46 C 0.8023(3) 0.6970(2) 0.14116(16) 0.0330(6) Uani 1 1 d . . . . .
H46 H 0.8795 0.7276 0.1095 0.040 Uiso 1 1 calc R U . . .
C47 C 0.8321(3) 0.5896(2) 0.13702(18) 0.0403(7) Uani 1 1 d . . . . .
H47A H 0.7582 0.5576 0.1678 0.061 Uiso 1 1 calc R U . . .
H47B H 0.9195 0.5667 0.1611 0.061 Uiso 1 1 calc R U . . .
H47C H 0.8375 0.5760 0.0795 0.061 Uiso 1 1 calc R U . . .
C48 C 0.6695(4) 0.7351(3) 0.0988(2) 0.0612(11) Uani 1 1 d . . . . .
H48A H 0.6757 0.7154 0.0431 0.092 Uiso 1 1 calc R U . . .
H48B H 0.6573 0.8046 0.0957 0.092 Uiso 1 1 calc R U . . .
H48C H 0.5909 0.7097 0.1306 0.092 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C28 1.847(2) . ?
Si1 C29 1.885(2) . ?
Si1 C32 1.886(3) . ?
Si1 C35 1.889(3) . ?
Si2 C39 1.845(3) . ?
Si2 C46 1.881(3) . ?
Si2 C40 1.884(2) . ?
Si2 C43 1.885(2) . ?
S1 C4 1.754(3) . ?
S1 C1 1.755(2) . ?
S2 C3 1.740(3) . ?
S2 C7 1.755(2) . ?
S3 C2 1.735(2) . ?
S3 C18 1.758(2) . ?
C1 C12 1.375(3) . ?
C1 C2 1.424(3) . ?
C2 C3 1.366(3) . ?
C3 C4 1.423(3) . ?
C4 C5 1.376(3) . ?
C5 C27 1.422(3) . ?
C5 C6 1.476(3) . ?
C6 C7 1.394(3) . ?
C6 C11 1.409(3) . ?
C7 C8 1.391(4) . ?
C8 C9 1.380(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 C19 1.540(3) . ?
C11 H11 0.9500 . ?
C12 C38 1.422(3) . ?
C12 C13 1.472(3) . ?
C13 C18 1.396(3) . ?
C13 C14 1.406(3) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(3) . ?
C15 C23 1.534(3) . ?
C16 C17 1.376(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(3) . ?
C17 H17 0.9500 . ?
C19 C22 1.531(4) . ?
C19 C21 1.532(4) . ?
C19 C20 1.535(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.527(4) . ?
C23 C26 1.533(3) . ?
C23 C25 1.536(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.208(3) . ?
C29 C31 1.526(4) . ?
C29 C30 1.535(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.527(4) . ?
C32 C33 1.536(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.518(4) . ?
C35 C36 1.535(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.208(3) . ?
C40 C41 1.526(3) . ?
C40 C42 1.532(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.525(3) . ?
C43 C45 1.529(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.534(4) . ?
C46 C48 1.542(4) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C28 Si1 C29 108.71(11) . . ?
C28 Si1 C32 104.90(11) . . ?
C29 Si1 C32 109.88(11) . . ?
C28 Si1 C35 106.30(11) . . ?
C29 Si1 C35 108.90(12) . . ?
C32 Si1 C35 117.74(12) . . ?
C39 Si2 C46 108.33(12) . . ?
C39 Si2 C40 106.10(11) . . ?
C46 Si2 C40 110.33(12) . . ?
C39 Si2 C43 107.11(11) . . ?
C46 Si2 C43 108.87(12) . . ?
C40 Si2 C43 115.80(11) . . ?
C4 S1 C1 92.21(11) . . ?
C3 S2 C7 102.55(12) . . ?
C2 S3 C18 101.84(11) . . ?
C12 C1 C2 126.1(2) . . ?
C12 C1 S1 124.24(18) . . ?
C2 C1 S1 109.60(16) . . ?
C3 C2 C1 114.4(2) . . ?
C3 C2 S3 122.51(19) . . ?
C1 C2 S3 123.09(17) . . ?
C2 C3 C4 113.8(2) . . ?
C2 C3 S2 122.96(18) . . ?
C4 C3 S2 123.26(18) . . ?
C5 C4 C3 125.6(2) . . ?
C5 C4 S1 124.40(19) . . ?
C3 C4 S1 109.99(17) . . ?
C4 C5 C27 119.4(2) . . ?
C4 C5 C6 121.2(2) . . ?
C27 C5 C6 119.4(2) . . ?
C7 C6 C11 117.1(2) . . ?
C7 C6 C5 123.1(2) . . ?
C11 C6 C5 119.8(2) . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 S2 115.05(19) . . ?
C6 C7 S2 124.36(19) . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 118.1(2) . . ?
C11 C10 C19 122.6(2) . . ?
C9 C10 C19 119.2(2) . . ?
C10 C11 C6 122.9(2) . . ?
C10 C11 H11 118.6 . . ?
C6 C11 H11 118.6 . . ?
C1 C12 C38 119.5(2) . . ?
C1 C12 C13 121.0(2) . . ?
C38 C12 C13 119.4(2) . . ?
C18 C13 C14 117.9(2) . . ?
C18 C13 C12 122.3(2) . . ?
C14 C13 C12 119.7(2) . . ?
C15 C14 C13 123.0(2) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 C15 C16 117.1(2) . . ?
C14 C15 C23 122.8(2) . . ?
C16 C15 C23 120.1(2) . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.0(2) . . ?
C13 C18 S3 125.03(17) . . ?
C17 C18 S3 114.97(18) . . ?
C22 C19 C21 109.3(2) . . ?
C22 C19 C20 108.5(2) . . ?
C21 C19 C20 109.1(2) . . ?
C22 C19 C10 109.9(2) . . ?
C21 C19 C10 108.0(2) . . ?
C20 C19 C10 112.1(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C26 108.5(2) . . ?
C24 C23 C15 111.93(19) . . ?
C26 C23 C15 110.5(2) . . ?
C24 C23 C25 108.8(2) . . ?
C26 C23 C25 108.56(19) . . ?
C15 C23 C25 108.48(19) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C5 178.5(3) . . ?
C27 C28 Si1 175.5(2) . . ?
C31 C29 C30 110.7(2) . . ?
C31 C29 Si1 112.98(17) . . ?
C30 C29 Si1 110.57(17) . . ?
C31 C29 H29 107.4 . . ?
C30 C29 H29 107.4 . . ?
Si1 C29 H29 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 110.9(2) . . ?
C34 C32 Si1 114.33(18) . . ?
C33 C32 Si1 112.87(18) . . ?
C34 C32 H32 106.0 . . ?
C33 C32 H32 106.0 . . ?
Si1 C32 H32 106.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C36 110.9(2) . . ?
C37 C35 Si1 113.93(18) . . ?
C36 C35 Si1 114.23(18) . . ?
C37 C35 H35 105.6 . . ?
C36 C35 H35 105.6 . . ?
Si1 C35 H35 105.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C12 179.3(3) . . ?
C38 C39 Si2 176.5(2) . . ?
C41 C40 C42 110.8(2) . . ?
C41 C40 Si2 112.52(17) . . ?
C42 C40 Si2 113.51(17) . . ?
C41 C40 H40 106.5 . . ?
C42 C40 H40 106.5 . . ?
Si2 C40 H40 106.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C45 110.4(2) . . ?
C44 C43 Si2 114.91(17) . . ?
C45 C43 Si2 113.04(17) . . ?
C44 C43 H43 105.9 . . ?
C45 C43 H43 105.9 . . ?
Si2 C43 H43 105.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C48 110.1(2) . . ?
C47 C46 Si2 111.95(19) . . ?
C48 C46 Si2 111.9(2) . . ?
C47 C46 H46 107.6 . . ?
C48 C46 H46 107.6 . . ?
Si2 C46 H46 107.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
C4 S1 C1 C12 177.0(2) . . . . ?
C4 S1 C1 C2 -1.26(17) . . . . ?
C12 C1 C2 C3 -177.1(2) . . . . ?
S1 C1 C2 C3 1.2(2) . . . . ?
C12 C1 C2 S3 3.5(3) . . . . ?
S1 C1 C2 S3 -178.22(12) . . . . ?
C18 S3 C2 C3 173.46(19) . . . . ?
C18 S3 C2 C1 -7.2(2) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
S3 C2 C3 C4 179.02(16) . . . . ?
C1 C2 C3 S2 179.80(16) . . . . ?
S3 C2 C3 S2 -0.8(3) . . . . ?
C7 S2 C3 C2 -179.2(2) . . . . ?
C7 S2 C3 C4 1.0(2) . . . . ?
C2 C3 C4 C5 178.8(2) . . . . ?
S2 C3 C4 C5 -1.4(3) . . . . ?
C2 C3 C4 S1 -0.6(3) . . . . ?
S2 C3 C4 S1 179.23(13) . . . . ?
C1 S1 C4 C5 -178.3(2) . . . . ?
C1 S1 C4 C3 1.07(17) . . . . ?
C3 C4 C5 C27 179.2(2) . . . . ?
S1 C4 C5 C27 -1.5(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
S1 C4 C5 C6 -179.97(17) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C27 C5 C6 C7 -178.2(2) . . . . ?
C4 C5 C6 C11 178.6(2) . . . . ?
C27 C5 C6 C11 0.2(3) . . . . ?
C11 C6 C7 C8 -0.1(3) . . . . ?
C5 C6 C7 C8 178.3(2) . . . . ?
C11 C6 C7 S2 -178.90(17) . . . . ?
C5 C6 C7 S2 -0.5(3) . . . . ?
C3 S2 C7 C8 -178.91(19) . . . . ?
C3 S2 C7 C6 -0.1(2) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
S2 C7 C8 C9 177.9(2) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C8 C9 C10 C19 -176.7(2) . . . . ?
C9 C10 C11 C6 -1.8(3) . . . . ?
C19 C10 C11 C6 175.3(2) . . . . ?
C7 C6 C11 C10 1.6(3) . . . . ?
C5 C6 C11 C10 -176.9(2) . . . . ?
C2 C1 C12 C38 178.0(2) . . . . ?
S1 C1 C12 C38 0.1(3) . . . . ?
C2 C1 C12 C13 1.3(3) . . . . ?
S1 C1 C12 C13 -176.73(16) . . . . ?
C1 C12 C13 C18 -0.3(3) . . . . ?
C38 C12 C13 C18 -177.1(2) . . . . ?
C1 C12 C13 C14 177.2(2) . . . . ?
C38 C12 C13 C14 0.4(3) . . . . ?
C18 C13 C14 C15 1.7(3) . . . . ?
C12 C13 C14 C15 -175.8(2) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C13 C14 C15 C23 176.6(2) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C23 C15 C16 C17 -177.7(2) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C14 C13 C18 C17 -1.9(3) . . . . ?
C12 C13 C18 C17 175.6(2) . . . . ?
C14 C13 C18 S3 177.02(17) . . . . ?
C12 C13 C18 S3 -5.5(3) . . . . ?
C16 C17 C18 C13 1.0(3) . . . . ?
C16 C17 C18 S3 -178.04(19) . . . . ?
C2 S3 C18 C13 8.3(2) . . . . ?
C2 S3 C18 C17 -172.74(18) . . . . ?
C11 C10 C19 C22 126.0(3) . . . . ?
C9 C10 C19 C22 -56.9(3) . . . . ?
C11 C10 C19 C21 -114.9(3) . . . . ?
C9 C10 C19 C21 62.2(3) . . . . ?
C11 C10 C19 C20 5.3(3) . . . . ?
C9 C10 C19 C20 -177.6(2) . . . . ?
C14 C15 C23 C24 16.8(3) . . . . ?
C16 C15 C23 C24 -166.1(2) . . . . ?
C14 C15 C23 C26 137.8(2) . . . . ?
C16 C15 C23 C26 -45.0(3) . . . . ?
C14 C15 C23 C25 -103.3(3) . . . . ?
C16 C15 C23 C25 73.9(3) . . . . ?
C28 Si1 C29 C31 63.1(2) . . . . ?
C32 Si1 C29 C31 -51.2(2) . . . . ?
C35 Si1 C29 C31 178.53(19) . . . . ?
C28 Si1 C29 C30 -61.6(2) . . . . ?
C32 Si1 C29 C30 -175.88(18) . . . . ?
C35 Si1 C29 C30 53.8(2) . . . . ?
C28 Si1 C32 C34 57.0(2) . . . . ?
C29 Si1 C32 C34 173.74(19) . . . . ?
C35 Si1 C32 C34 -60.9(2) . . . . ?
C28 Si1 C32 C33 -175.0(2) . . . . ?
C29 Si1 C32 C33 -58.3(2) . . . . ?
C35 Si1 C32 C33 67.1(2) . . . . ?
C28 Si1 C35 C37 -61.9(2) . . . . ?
C29 Si1 C35 C37 -178.84(19) . . . . ?
C32 Si1 C35 C37 55.3(2) . . . . ?
C28 Si1 C35 C36 169.3(2) . . . . ?
C29 Si1 C35 C36 52.3(2) . . . . ?
C32 Si1 C35 C36 -73.6(2) . . . . ?
C39 Si2 C40 C41 -65.19(19) . . . . ?
C46 Si2 C40 C41 177.68(18) . . . . ?
C43 Si2 C40 C41 53.5(2) . . . . ?
C39 Si2 C40 C42 168.01(18) . . . . ?
C46 Si2 C40 C42 50.9(2) . . . . ?
C43 Si2 C40 C42 -73.3(2) . . . . ?
C39 Si2 C43 C44 48.1(2) . . . . ?
C46 Si2 C43 C44 165.05(19) . . . . ?
C40 Si2 C43 C44 -70.0(2) . . . . ?
C39 Si2 C43 C45 176.15(18) . . . . ?
C46 Si2 C43 C45 -66.9(2) . . . . ?
C40 Si2 C43 C45 58.0(2) . . . . ?
C39 Si2 C46 C47 -63.8(2) . . . . ?
C40 Si2 C46 C47 52.0(2) . . . . ?
C43 Si2 C46 C47 -179.9(2) . . . . ?
C39 Si2 C46 C48 60.3(3) . . . . ?
C40 Si2 C46 C48 176.1(2) . . . . ?
C43 Si2 C46 C48 -55.8(3) . . . . ?

_refine_diff_density_max         1.451
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.080

_shelxl_version_number           2014/6



_chemical_properties_physical    
'Air-sensitive, Oxygen-sensitive, Light-sensitive, Photo-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/cc1jn1ks
_database_code_depnum_ccdc_archive 'CCDC 1419445'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        Th2-TIPS
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H66 S4 Si2'
_chemical_formula_sum            'C50 H66 S4 Si2'
_chemical_formula_weight         851.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.4217(4)
_cell_length_b                   19.0953(11)
_cell_length_c                   19.1877(16)
_cell_angle_alpha                63.238(2)
_cell_angle_beta                 89.851(3)
_cell_angle_gamma                79.162(2)
_cell_volume                     2374.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1956
_cell_measurement_theta_min      2.590
_cell_measurement_theta_max      68.234

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    2.557
_shelx_estimated_absorpt_T_min   0.579
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_process_details   Sadabs
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20701
_diffrn_reflns_av_unetI/netI     0.1281
_diffrn_reflns_av_R_equivalents  0.2482
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.590
_diffrn_reflns_theta_max         68.234
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             7400
_reflns_number_gt                6763
_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       'APEX v2014.9.0'
_computing_cell_refinement       
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_reduction        'Saint, APEX v2014.9.0.'
_computing_structure_solution    'SIR 2014.'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX v2014.9.0.'
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7400
_refine_ls_number_parameters     556
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0922
_refine_ls_wR_factor_ref         0.3472
_refine_ls_wR_factor_gt          0.2629
_refine_ls_goodness_of_fit_ref   1.561
_refine_ls_restrained_S_all      1.561
_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
S1A S 0.8809(2) 0.60017(7) 0.01571(8) 0.0184(4) Uani 1 1 d . . . . .
S2A S 1.0050(2) 0.34804(8) 0.18040(8) 0.0216(4) Uani 1 1 d . . . . .
Si1A Si 0.5063(3) 0.73735(9) 0.17598(9) 0.0230(4) Uani 1 1 d . . . . .
C1A C 0.8940(9) 0.5147(3) 0.1076(3) 0.0196(13) Uani 1 1 d . . . . .
C2A C 0.9779(8) 0.4426(3) 0.1005(3) 0.0137(11) Uani 1 1 d . . . . .
C3A C 0.9171(8) 0.3703(4) 0.2558(3) 0.0183(12) Uani 1 1 d . . . . .
C4A C 0.9200(11) 0.3015(4) 0.3293(4) 0.0320(17) Uani 1 1 d . . . . .
H4A H 0.9547 0.2492 0.3334 0.038 Uiso 1 1 calc R U . . .
C5A C 0.8721(11) 0.3114(4) 0.3941(4) 0.0334(16) Uani 1 1 d . . . . .
H5A H 0.8741 0.2653 0.4427 0.040 Uiso 1 1 calc R U . . .
C6A C 0.8207(11) 0.3871(4) 0.3906(4) 0.0298(15) Uani 1 1 d . . . . .
C7A C 0.8070(10) 0.4532(4) 0.3169(4) 0.0282(15) Uani 1 1 d . . . . .
H7A H 0.7632 0.5052 0.3123 0.034 Uiso 1 1 calc R U . . .
C8A C 0.8551(10) 0.4461(4) 0.2491(3) 0.0255(15) Uani 1 1 d . . . . .
C9A C 0.8353(9) 0.5186(3) 0.1720(3) 0.0185(13) Uani 1 1 d . . . . .
C10A C 0.7460(9) 0.5928(3) 0.1707(3) 0.0215(13) Uani 1 1 d . . . . .
C11A C 0.6663(10) 0.6535(4) 0.1718(3) 0.0228(13) Uani 1 1 d . . . . .
C12A C 0.9786(9) 0.5418(3) -0.0271(4) 0.0185(12) Uani 1 1 d . . . . .
C13A C 0.7824(9) 0.3998(4) 0.4631(3) 0.0324(16) Uani 1 1 d D . . . .
C14A C 0.9541(15) 0.3627(8) 0.5216(7) 0.055(5) Uani 0.624(15) 1 d D . P A 1
H14A H 0.9288 0.3717 0.5674 0.083 Uiso 0.624(15) 1 calc R U P A 1
H14B H 1.0564 0.3877 0.4966 0.083 Uiso 0.624(15) 1 calc R U P A 1
H14C H 0.9873 0.3049 0.5382 0.083 Uiso 0.624(15) 1 calc R U P A 1
C15A C 0.733(2) 0.4886(5) 0.4437(6) 0.061(6) Uani 0.624(15) 1 d D . P A 1
H15A H 0.6159 0.5139 0.4105 0.091 Uiso 0.624(15) 1 calc R U P A 1
H15B H 0.8302 0.5154 0.4159 0.091 Uiso 0.624(15) 1 calc R U P A 1
H15C H 0.7203 0.4933 0.4924 0.091 Uiso 0.624(15) 1 calc R U P A 1
C16A C 0.6254(17) 0.3615(8) 0.5047(7) 0.051(5) Uani 0.624(15) 1 d D . P A 1
H16A H 0.6621 0.3031 0.5262 0.076 Uiso 0.624(15) 1 calc R U P A 1
H16B H 0.5161 0.3814 0.4673 0.076 Uiso 0.624(15) 1 calc R U P A 1
H16C H 0.5971 0.3754 0.5474 0.076 Uiso 0.624(15) 1 calc R U P A 1
C14C C 0.915(3) 0.4404(12) 0.4845(15) 0.080(10) Uani 0.376(15) 1 d D U P A 2
H14D H 1.0372 0.4048 0.5015 0.120 Uiso 0.376(15) 1 calc R U P A 2
H14E H 0.8703 0.4518 0.5271 0.120 Uiso 0.376(15) 1 calc R U P A 2
H14F H 0.9233 0.4906 0.4386 0.120 Uiso 0.376(15) 1 calc R U P A 2
C15C C 0.5869(16) 0.4480(12) 0.4521(14) 0.060(7) Uani 0.376(15) 1 d D U P A 2
H15D H 0.5603 0.4542 0.4993 0.090 Uiso 0.376(15) 1 calc R U P A 2
H15E H 0.4995 0.4198 0.4429 0.090 Uiso 0.376(15) 1 calc R U P A 2
H15F H 0.5753 0.5010 0.4069 0.090 Uiso 0.376(15) 1 calc R U P A 2
C16C C 0.793(3) 0.3166(7) 0.5316(9) 0.056(7) Uani 0.376(15) 1 d D U P A 2
H16D H 0.9016 0.2796 0.5296 0.083 Uiso 0.376(15) 1 calc R U P A 2
H16E H 0.6817 0.2974 0.5279 0.083 Uiso 0.376(15) 1 calc R U P A 2
H16F H 0.8024 0.3195 0.5811 0.083 Uiso 0.376(15) 1 calc R U P A 2
C17A C 0.2703(12) 0.7133(4) 0.1807(4) 0.0326(16) Uani 1 1 d . . . . .
H17A H 0.1802 0.7579 0.1833 0.039 Uiso 1 1 calc R U . . .
C18A C 0.2616(13) 0.6345(4) 0.2545(4) 0.0370(18) Uani 1 1 d . . . . .
H18A H 0.1418 0.6207 0.2522 0.056 Uiso 1 1 calc R U . . .
H18B H 0.2776 0.6416 0.3015 0.056 Uiso 1 1 calc R U . . .
H18C H 0.3600 0.5912 0.2566 0.056 Uiso 1 1 calc R U . . .
C19A C 0.2141(11) 0.7080(4) 0.1066(4) 0.0329(16) Uani 1 1 d . . . . .
H19A H 0.2184 0.7585 0.0602 0.049 Uiso 1 1 calc R U . . .
H19B H 0.0887 0.6983 0.1088 0.049 Uiso 1 1 calc R U . . .
H19C H 0.2994 0.6638 0.1035 0.049 Uiso 1 1 calc R U . . .
C20A C 0.5184(11) 0.8302(3) 0.0820(4) 0.0282(15) Uani 1 1 d . . . . .
H20A H 0.4885 0.8190 0.0377 0.034 Uiso 1 1 calc R U . . .
C21A C 0.3700(11) 0.9026(4) 0.0743(4) 0.0357(17) Uani 1 1 d . . . . .
H21A H 0.2477 0.8943 0.0651 0.054 Uiso 1 1 calc R U . . .
H21B H 0.3915 0.9516 0.0302 0.054 Uiso 1 1 calc R U . . .
H21C H 0.3769 0.9077 0.1227 0.054 Uiso 1 1 calc R U . . .
C22A C 0.7103(12) 0.8515(4) 0.0718(5) 0.043(2) Uani 1 1 d . . . . .
H22A H 0.8007 0.8065 0.0725 0.065 Uiso 1 1 calc R U . . .
H22B H 0.7455 0.8621 0.1147 0.065 Uiso 1 1 calc R U . . .
H22C H 0.7066 0.8993 0.0216 0.065 Uiso 1 1 calc R U . . .
C23A C 0.5707(13) 0.7404(5) 0.2698(4) 0.0396(19) Uani 1 1 d . . . . .
H23A H 0.5636 0.6865 0.3129 0.048 Uiso 1 1 calc R U . . .
C24A C 0.7721(16) 0.7483(9) 0.2780(7) 0.077(4) Uani 1 1 d . . . . .
H24A H 0.8449 0.7307 0.2440 0.115 Uiso 1 1 calc R U . . .
H24B H 0.8239 0.7148 0.3326 0.115 Uiso 1 1 calc R U . . .
H24C H 0.7750 0.8044 0.2627 0.115 Uiso 1 1 calc R U . . .
C25A C 0.4343(17) 0.7996(6) 0.2856(5) 0.057(3) Uani 1 1 d . . . . .
H25A H 0.4561 0.7886 0.3402 0.086 Uiso 1 1 calc R U . . .
H25B H 0.3088 0.7946 0.2759 0.086 Uiso 1 1 calc R U . . .
H25C H 0.4492 0.8542 0.2507 0.086 Uiso 1 1 calc R U . . .
S1B S 0.6219(2) 0.37975(7) 0.03054(8) 0.0178(4) Uani 1 1 d . . . . .
S2B S 0.3628(2) 0.48445(7) 0.17289(8) 0.0175(4) Uani 1 1 d . . . . .
Si1B Si 0.9065(2) 0.08671(8) 0.20596(9) 0.0182(4) Uani 1 1 d . . . . .
C1B C 0.5353(8) 0.3816(3) 0.1150(3) 0.0202(13) Uani 1 1 d . . . . .
C2B C 0.4488(8) 0.4619(3) 0.1009(3) 0.0141(11) Uani 1 1 d . U . . .
C3B C 0.3904(9) 0.3895(3) 0.2549(3) 0.0200(13) Uani 1 1 d . . . . .
C4B C 0.3234(10) 0.3888(3) 0.3215(3) 0.0251(14) Uani 1 1 d . . . . .
H4B H 0.2690 0.4381 0.3214 0.030 Uiso 1 1 calc R U . . .
C5B C 0.3336(9) 0.3171(3) 0.3898(3) 0.0169(12) Uani 1 1 d . . . . .
H5B H 0.2827 0.3186 0.4347 0.020 Uiso 1 1 calc R U . . .
C6B C 0.4158(9) 0.2439(3) 0.3939(3) 0.0191(13) Uani 1 1 d . . . . .
C7B C 0.4835(9) 0.2458(3) 0.3252(3) 0.0191(12) Uani 1 1 d . . . . .
H7B H 0.5381 0.1963 0.3259 0.023 Uiso 1 1 calc R U . . .
C8B C 0.4757(8) 0.3170(3) 0.2547(3) 0.0175(12) Uani 1 1 d . . . . .
C9B C 0.5539(9) 0.3141(3) 0.1865(3) 0.0206(13) Uani 1 1 d . . . . .
C10B C 0.6591(9) 0.2393(3) 0.1919(3) 0.0190(12) Uani 1 1 d . . . . .
C11B C 0.7527(10) 0.1773(3) 0.1981(3) 0.0236(14) Uani 1 1 d . . . . .
C12B C 0.5480(9) 0.4827(3) -0.0235(3) 0.0168(12) Uani 1 1 d . . . . .
C13B C 0.4291(10) 0.1628(3) 0.4665(3) 0.0244(14) Uani 1 1 d . . . . .
C14B C 0.3259(12) 0.1740(4) 0.5322(4) 0.0345(17) Uani 1 1 d . . . . .
H14G H 0.3679 0.2153 0.5410 0.052 Uiso 1 1 calc R U . . .
H14H H 0.3513 0.1232 0.5807 0.052 Uiso 1 1 calc R U . . .
H14I H 0.1931 0.1906 0.5165 0.052 Uiso 1 1 calc R U . . .
C15B C 0.3449(12) 0.1069(4) 0.4468(4) 0.0352(17) Uani 1 1 d . . . . .
H15G H 0.2169 0.1322 0.4248 0.053 Uiso 1 1 calc R U . . .
H15H H 0.3481 0.0566 0.4945 0.053 Uiso 1 1 calc R U . . .
H15I H 0.4152 0.0956 0.4084 0.053 Uiso 1 1 calc R U . . .
C16B C 0.6316(11) 0.1265(4) 0.4978(4) 0.0309(15) Uani 1 1 d . . . . .
H16G H 0.6404 0.0777 0.5475 0.046 Uiso 1 1 calc R U . . .
H16H H 0.6863 0.1652 0.5062 0.046 Uiso 1 1 calc R U . . .
H16I H 0.6980 0.1132 0.4596 0.046 Uiso 1 1 calc R U . . .
C17B C 1.1390(10) 0.1101(3) 0.1837(3) 0.0225(13) Uani 1 1 d . . . . .
H17B H 1.2170 0.0634 0.1799 0.027 Uiso 1 1 calc R U . . .
C18B C 1.1280(11) 0.1838(4) 0.1035(4) 0.0302(15) Uani 1 1 d . . . . .
H18D H 1.0615 0.2317 0.1063 0.045 Uiso 1 1 calc R U . . .
H18E H 1.0628 0.1763 0.0638 0.045 Uiso 1 1 calc R U . . .
H18F H 1.2529 0.1903 0.0891 0.045 Uiso 1 1 calc R U . . .
C19B C 1.2401(11) 0.1233(4) 0.2445(4) 0.0326(16) Uani 1 1 d . . . . .
H19D H 1.3422 0.1494 0.2214 0.049 Uiso 1 1 calc R U . . .
H19E H 1.2884 0.0715 0.2900 0.049 Uiso 1 1 calc R U . . .
H19F H 1.1545 0.1575 0.2610 0.049 Uiso 1 1 calc R U . . .
C20B C 0.9015(10) 0.0044(3) 0.3075(4) 0.0300(15) Uani 1 1 d . . . . .
H20B H 0.7755 -0.0076 0.3098 0.036 Uiso 1 1 calc R U . . .
C21B C 1.0350(13) -0.0734(4) 0.3266(4) 0.0384(18) Uani 1 1 d . . . . .
H21D H 1.0057 -0.0936 0.2902 0.058 Uiso 1 1 calc R U . . .
H21E H 1.0251 -0.1129 0.3804 0.058 Uiso 1 1 calc R U . . .
H21F H 1.1609 -0.0640 0.3215 0.058 Uiso 1 1 calc R U . . .
C22B C 0.9252(14) 0.0289(4) 0.3727(4) 0.043(2) Uani 1 1 d . . . . .
H22D H 0.9177 -0.0161 0.4237 0.064 Uiso 1 1 calc R U . . .
H22E H 0.8274 0.0751 0.3641 0.064 Uiso 1 1 calc R U . . .
H22F H 1.0455 0.0432 0.3717 0.064 Uiso 1 1 calc R U . . .
C23B C 0.8127(10) 0.0628(3) 0.1296(4) 0.0254(14) Uani 1 1 d . . . . .
H23B H 0.7788 0.1144 0.0802 0.031 Uiso 1 1 calc R U . . .
C24B C 0.6387(12) 0.0307(5) 0.1521(5) 0.045(2) Uani 1 1 d . . . . .
H24D H 0.5737 0.0346 0.1057 0.067 Uiso 1 1 calc R U . . .
H24E H 0.5590 0.0623 0.1732 0.067 Uiso 1 1 calc R U . . .
H24F H 0.6706 -0.0255 0.1920 0.067 Uiso 1 1 calc R U . . .
C25B C 0.9548(10) 0.0046(4) 0.1105(4) 0.0299(15) Uani 1 1 d . . . . .
H25D H 0.9839 -0.0483 0.1565 0.045 Uiso 1 1 calc R U . . .
H25E H 1.0675 0.0256 0.0965 0.045 Uiso 1 1 calc R U . . .
H25F H 0.9028 -0.0004 0.0664 0.045 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1A C12A 1.720(6) . ?
S1A C1A 1.769(6) . ?
S2A C2A 1.739(5) . ?
S2A C3A 1.774(6) . ?
Si1A C11A 1.838(7) . ?
Si1A C17A 1.884(9) . ?
Si1A C23A 1.893(7) . ?
Si1A C20A 1.893(6) . ?
C1A C9A 1.339(9) . ?
C1A C2A 1.463(7) . ?
C2A C12A 1.355(9) 2_765 ?
C3A C8A 1.379(9) . ?
C3A C4A 1.426(8) . ?
C4A C5A 1.376(11) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.394(10) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.396(9) . ?
C6A C13A 1.535(10) . ?
C7A C8A 1.405(10) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.485(8) . ?
C9A C10A 1.436(8) . ?
C10A C11A 1.209(9) . ?
C12A C2A 1.355(9) 2_765 ?
C12A C12A 1.430(10) 2_765 ?
C13A C14C 1.520(8) . ?
C13A C16A 1.523(7) . ?
C13A C15C 1.523(8) . ?
C13A C16C 1.527(8) . ?
C13A C14A 1.528(7) . ?
C13A C15A 1.531(7) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C14C H14D 0.9800 . ?
C14C H14E 0.9800 . ?
C14C H14F 0.9800 . ?
C15C H15D 0.9800 . ?
C15C H15E 0.9800 . ?
C15C H15F 0.9800 . ?
C16C H16D 0.9800 . ?
C16C H16E 0.9800 . ?
C16C H16F 0.9800 . ?
C17A C19A 1.534(9) . ?
C17A C18A 1.547(8) . ?
C17A H17A 1.0000 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C22A 1.542(11) . ?
C20A C21A 1.546(9) . ?
C20A H20A 1.0000 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C25A 1.507(12) . ?
C23A C24A 1.546(14) . ?
C23A H23A 1.0000 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
S1B C12B 1.733(5) . ?
S1B C1B 1.756(7) . ?
S2B C2B 1.711(5) . ?
S2B C3B 1.760(6) . ?
Si1B C11B 1.827(7) . ?
Si1B C17B 1.864(7) . ?
Si1B C20B 1.879(6) . ?
Si1B C23B 1.889(6) . ?
C1B C9B 1.379(8) . ?
C1B C2B 1.447(7) . ?
C2B C12B 1.386(8) 2_665 ?
C3B C4B 1.367(10) . ?
C3B C8B 1.411(9) . ?
C4B C5B 1.393(8) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.383(8) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.398(9) . ?
C6B C13B 1.532(7) . ?
C7B C8B 1.413(8) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.451(9) . ?
C9B C10B 1.451(8) . ?
C10B C11B 1.210(9) . ?
C12B C2B 1.386(8) 2_665 ?
C12B C12B 1.453(13) 2_665 ?
C13B C15B 1.513(8) . ?
C13B C16B 1.529(10) . ?
C13B C14B 1.549(10) . ?
C14B H14G 0.9800 . ?
C14B H14H 0.9800 . ?
C14B H14I 0.9800 . ?
C15B H15G 0.9800 . ?
C15B H15H 0.9800 . ?
C15B H15I 0.9800 . ?
C16B H16G 0.9800 . ?
C16B H16H 0.9800 . ?
C16B H16I 0.9800 . ?
C17B C19B 1.526(9) . ?
C17B C18B 1.537(8) . ?
C17B H17B 1.0000 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C21B 1.509(9) . ?
C20B C22B 1.540(10) . ?
C20B H20B 1.0000 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.512(10) . ?
C23B C25B 1.552(10) . ?
C23B H23B 1.0000 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 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
C12A S1A C1A 91.4(3) . . ?
C2A S2A C3A 102.5(3) . . ?
C11A Si1A C17A 106.4(3) . . ?
C11A Si1A C23A 108.4(3) . . ?
C17A Si1A C23A 108.6(4) . . ?
C11A Si1A C20A 106.5(3) . . ?
C17A Si1A C20A 110.9(3) . . ?
C23A Si1A C20A 115.7(3) . . ?
C9A C1A C2A 127.3(5) . . ?
C9A C1A S1A 123.3(4) . . ?
C2A C1A S1A 109.5(4) . . ?
C12A C2A C1A 113.3(5) 2_765 . ?
C12A C2A S2A 125.8(4) 2_765 . ?
C1A C2A S2A 120.8(4) . . ?
C8A C3A C4A 119.9(6) . . ?
C8A C3A S2A 125.8(5) . . ?
C4A C3A S2A 114.3(5) . . ?
C5A C4A C3A 119.5(6) . . ?
C5A C4A H4A 120.2 . . ?
C3A C4A H4A 120.2 . . ?
C4A C5A C6A 122.0(6) . . ?
C4A C5A H5A 119.0 . . ?
C6A C5A H5A 119.0 . . ?
C5A C6A C7A 117.0(6) . . ?
C5A C6A C13A 123.1(6) . . ?
C7A C6A C13A 119.9(6) . . ?
C6A C7A C8A 122.9(6) . . ?
C6A C7A H7A 118.5 . . ?
C8A C7A H7A 118.5 . . ?
C3A C8A C7A 118.4(5) . . ?
C3A C8A C9A 121.1(6) . . ?
C7A C8A C9A 120.5(6) . . ?
C1A C9A C10A 122.2(5) . . ?
C1A C9A C8A 122.0(5) . . ?
C10A C9A C8A 115.8(6) . . ?
C11A C10A C9A 177.3(7) . . ?
C10A C11A Si1A 169.0(6) . . ?
C2A C12A C12A 113.2(7) 2_765 2_765 ?
C2A C12A S1A 134.2(4) 2_765 . ?
C12A C12A S1A 112.5(6) 2_765 . ?
C14C C13A C15C 108.9(6) . . ?
C14C C13A C16C 108.3(6) . . ?
C15C C13A C16C 107.9(6) . . ?
C16A C13A C14A 107.9(5) . . ?
C16A C13A C15A 107.4(5) . . ?
C14A C13A C15A 106.4(5) . . ?
C14C C13A C6A 115.8(12) . . ?
C16A C13A C6A 111.9(6) . . ?
C15C C13A C6A 109.3(10) . . ?
C16C C13A C6A 106.2(9) . . ?
C14A C13A C6A 110.1(7) . . ?
C15A C13A C6A 112.9(6) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13A C16A H16A 109.5 . . ?
C13A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13A C14C H14D 109.5 . . ?
C13A C14C H14E 109.5 . . ?
H14D C14C H14E 109.5 . . ?
C13A C14C H14F 109.5 . . ?
H14D C14C H14F 109.5 . . ?
H14E C14C H14F 109.5 . . ?
C13A C15C H15D 109.5 . . ?
C13A C15C H15E 109.5 . . ?
H15D C15C H15E 109.5 . . ?
C13A C15C H15F 109.5 . . ?
H15D C15C H15F 109.5 . . ?
H15E C15C H15F 109.5 . . ?
C13A C16C H16D 109.5 . . ?
C13A C16C H16E 109.5 . . ?
H16D C16C H16E 109.5 . . ?
C13A C16C H16F 109.5 . . ?
H16D C16C H16F 109.5 . . ?
H16E C16C H16F 109.5 . . ?
C19A C17A C18A 110.1(6) . . ?
C19A C17A Si1A 110.5(5) . . ?
C18A C17A Si1A 111.6(6) . . ?
C19A C17A H17A 108.2 . . ?
C18A C17A H17A 108.2 . . ?
Si1A C17A H17A 108.2 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C22A C20A C21A 110.7(5) . . ?
C22A C20A Si1A 114.1(5) . . ?
C21A C20A Si1A 110.8(5) . . ?
C22A C20A H20A 107.0 . . ?
C21A C20A H20A 107.0 . . ?
Si1A C20A H20A 107.0 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C25A C23A C24A 112.8(8) . . ?
C25A C23A Si1A 113.5(6) . . ?
C24A C23A Si1A 113.6(6) . . ?
C25A C23A H23A 105.3 . . ?
C24A C23A H23A 105.3 . . ?
Si1A C23A H23A 105.3 . . ?
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 H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C12B S1B C1B 91.5(3) . . ?
C2B S2B C3B 102.9(3) . . ?
C11B Si1B C17B 107.6(3) . . ?
C11B Si1B C20B 107.4(3) . . ?
C17B Si1B C20B 113.7(3) . . ?
C11B Si1B C23B 107.0(3) . . ?
C17B Si1B C23B 109.9(3) . . ?
C20B Si1B C23B 110.9(3) . . ?
C9B C1B C2B 124.9(6) . . ?
C9B C1B S1B 123.1(5) . . ?
C2B C1B S1B 112.0(4) . . ?
C12B C2B C1B 111.5(5) 2_665 . ?
C12B C2B S2B 125.2(4) 2_665 . ?
C1B C2B S2B 123.3(4) . . ?
C4B C3B C8B 120.1(5) . . ?
C4B C3B S2B 115.8(5) . . ?
C8B C3B S2B 124.1(5) . . ?
C3B C4B C5B 121.2(6) . . ?
C3B C4B H4B 119.4 . . ?
C5B C4B H4B 119.4 . . ?
C6B C5B C4B 121.8(6) . . ?
C6B C5B H5B 119.1 . . ?
C4B C5B H5B 119.1 . . ?
C5B C6B C7B 116.1(5) . . ?
C5B C6B C13B 124.6(5) . . ?
C7B C6B C13B 119.2(5) . . ?
C6B C7B C8B 123.9(6) . . ?
C6B C7B H7B 118.0 . . ?
C8B C7B H7B 118.0 . . ?
C3B C8B C7B 116.8(5) . . ?
C3B C8B C9B 122.7(5) . . ?
C7B C8B C9B 120.6(6) . . ?
C1B C9B C8B 121.9(6) . . ?
C1B C9B C10B 117.6(6) . . ?
C8B C9B C10B 120.5(5) . . ?
C11B C10B C9B 177.3(6) . . ?
C10B C11B Si1B 176.4(6) . . ?
C2B C12B C12B 113.6(6) 2_665 2_665 ?
C2B C12B S1B 135.0(5) 2_665 . ?
C12B C12B S1B 111.3(5) 2_665 . ?
C15B C13B C16B 110.7(5) . . ?
C15B C13B C6B 110.7(5) . . ?
C16B C13B C6B 109.0(5) . . ?
C15B C13B C14B 108.4(6) . . ?
C16B C13B C14B 107.6(5) . . ?
C6B C13B C14B 110.4(5) . . ?
C13B C14B H14G 109.5 . . ?
C13B C14B H14H 109.5 . . ?
H14G C14B H14H 109.5 . . ?
C13B C14B H14I 109.5 . . ?
H14G C14B H14I 109.5 . . ?
H14H C14B H14I 109.5 . . ?
C13B C15B H15G 109.5 . . ?
C13B C15B H15H 109.5 . . ?
H15G C15B H15H 109.5 . . ?
C13B C15B H15I 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
C13B C16B H16G 109.5 . . ?
C13B C16B H16H 109.5 . . ?
H16G C16B H16H 109.5 . . ?
C13B C16B H16I 109.5 . . ?
H16G C16B H16I 109.5 . . ?
H16H C16B H16I 109.5 . . ?
C19B C17B C18B 108.5(5) . . ?
C19B C17B Si1B 115.9(5) . . ?
C18B C17B Si1B 110.6(5) . . ?
C19B C17B H17B 107.1 . . ?
C18B C17B H17B 107.1 . . ?
Si1B C17B H17B 107.1 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C21B C20B C22B 109.6(6) . . ?
C21B C20B Si1B 114.4(5) . . ?
C22B C20B Si1B 113.7(4) . . ?
C21B C20B H20B 106.2 . . ?
C22B C20B H20B 106.2 . . ?
Si1B C20B H20B 106.2 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24B C23B C25B 110.0(5) . . ?
C24B C23B Si1B 111.7(5) . . ?
C25B C23B Si1B 113.5(4) . . ?
C24B C23B H23B 107.1 . . ?
C25B C23B H23B 107.1 . . ?
Si1B C23B H23B 107.1 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 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
C12A S1A C1A C9A -179.9(6) . . . . ?
C12A S1A C1A C2A 0.5(5) . . . . ?
C9A C1A C2A C12A 179.4(6) . . . 2_765 ?
S1A C1A C2A C12A -1.0(7) . . . 2_765 ?
C9A C1A C2A S2A 2.1(9) . . . . ?
S1A C1A C2A S2A -178.3(3) . . . . ?
C3A S2A C2A C12A -178.5(6) . . . 2_765 ?
C3A S2A C2A C1A -1.5(5) . . . . ?
C2A S2A C3A C8A -3.3(6) . . . . ?
C2A S2A C3A C4A 178.9(5) . . . . ?
C8A C3A C4A C5A -4.2(10) . . . . ?
S2A C3A C4A C5A 173.7(5) . . . . ?
C3A C4A C5A C6A -0.1(11) . . . . ?
C4A C5A C6A C7A 4.4(12) . . . . ?
C4A C5A C6A C13A -174.7(6) . . . . ?
C5A C6A C7A C8A -4.7(11) . . . . ?
C13A C6A C7A C8A 174.4(6) . . . . ?
C4A C3A C8A C7A 3.9(10) . . . . ?
S2A C3A C8A C7A -173.7(5) . . . . ?
C4A C3A C8A C9A -174.7(6) . . . . ?
S2A C3A C8A C9A 7.7(9) . . . . ?
C6A C7A C8A C3A 0.6(11) . . . . ?
C6A C7A C8A C9A 179.2(6) . . . . ?
C2A C1A C9A C10A -176.6(6) . . . . ?
S1A C1A C9A C10A 3.8(9) . . . . ?
C2A C1A C9A C8A 2.1(10) . . . . ?
S1A C1A C9A C8A -177.4(5) . . . . ?
C3A C8A C9A C1A -7.1(10) . . . . ?
C7A C8A C9A C1A 174.3(6) . . . . ?
C3A C8A C9A C10A 171.7(6) . . . . ?
C7A C8A C9A C10A -6.8(9) . . . . ?
C17A Si1A C11A C10A -5(3) . . . . ?
C23A Si1A C11A C10A 112(3) . . . . ?
C20A Si1A C11A C10A -123(3) . . . . ?
C1A S1A C12A C2A 179.2(7) . . . 2_765 ?
C1A S1A C12A C12A 0.0(7) . . . 2_765 ?
C5A C6A C13A C14C 114.6(12) . . . . ?
C7A C6A C13A C14C -64.5(12) . . . . ?
C5A C6A C13A C16A -60.0(10) . . . . ?
C7A C6A C13A C16A 120.8(8) . . . . ?
C5A C6A C13A C15C -121.9(11) . . . . ?
C7A C6A C13A C15C 59.0(11) . . . . ?
C5A C6A C13A C16C -5.7(12) . . . . ?
C7A C6A C13A C16C 175.2(10) . . . . ?
C5A C6A C13A C14A 60.0(9) . . . . ?
C7A C6A C13A C14A -119.2(8) . . . . ?
C5A C6A C13A C15A 178.7(8) . . . . ?
C7A C6A C13A C15A -0.4(10) . . . . ?
C11A Si1A C17A C19A -62.1(5) . . . . ?
C23A Si1A C17A C19A -178.5(4) . . . . ?
C20A Si1A C17A C19A 53.4(5) . . . . ?
C11A Si1A C17A C18A 60.8(5) . . . . ?
C23A Si1A C17A C18A -55.6(6) . . . . ?
C20A Si1A C17A C18A 176.2(5) . . . . ?
C11A Si1A C20A C22A -61.8(6) . . . . ?
C17A Si1A C20A C22A -177.1(5) . . . . ?
C23A Si1A C20A C22A 58.7(6) . . . . ?
C11A Si1A C20A C21A 172.5(5) . . . . ?
C17A Si1A C20A C21A 57.2(6) . . . . ?
C23A Si1A C20A C21A -67.0(6) . . . . ?
C11A Si1A C23A C25A -172.3(7) . . . . ?
C17A Si1A C23A C25A -57.1(8) . . . . ?
C20A Si1A C23A C25A 68.3(8) . . . . ?
C11A Si1A C23A C24A 57.1(8) . . . . ?
C17A Si1A C23A C24A 172.2(8) . . . . ?
C20A Si1A C23A C24A -62.4(9) . . . . ?
C12B S1B C1B C9B -177.9(5) . . . . ?
C12B S1B C1B C2B 0.3(5) . . . . ?
C9B C1B C2B C12B 179.6(6) . . . 2_665 ?
S1B C1B C2B C12B 1.4(6) . . . 2_665 ?
C9B C1B C2B S2B 2.0(9) . . . . ?
S1B C1B C2B S2B -176.2(3) . . . . ?
C3B S2B C2B C12B 177.7(5) . . . 2_665 ?
C3B S2B C2B C1B -5.1(6) . . . . ?
C2B S2B C3B C4B -176.8(5) . . . . ?
C2B S2B C3B C8B 3.4(6) . . . . ?
C8B C3B C4B C5B -1.6(10) . . . . ?
S2B C3B C4B C5B 178.6(5) . . . . ?
C3B C4B C5B C6B 1.7(10) . . . . ?
C4B C5B C6B C7B -1.6(9) . . . . ?
C4B C5B C6B C13B -179.0(6) . . . . ?
C5B C6B C7B C8B 1.5(9) . . . . ?
C13B C6B C7B C8B 179.0(6) . . . . ?
C4B C3B C8B C7B 1.3(9) . . . . ?
S2B C3B C8B C7B -178.9(4) . . . . ?
C4B C3B C8B C9B -178.2(6) . . . . ?
S2B C3B C8B C9B 1.6(8) . . . . ?
C6B C7B C8B C3B -1.3(9) . . . . ?
C6B C7B C8B C9B 178.2(6) . . . . ?
C2B C1B C9B C8B 4.1(9) . . . . ?
S1B C1B C9B C8B -177.9(4) . . . . ?
C2B C1B C9B C10B -174.6(5) . . . . ?
S1B C1B C9B C10B 3.4(8) . . . . ?
C3B C8B C9B C1B -5.9(9) . . . . ?
C7B C8B C9B C1B 174.6(6) . . . . ?
C3B C8B C9B C10B 172.7(5) . . . . ?
C7B C8B C9B C10B -6.8(8) . . . . ?
C1B S1B C12B C2B -177.8(7) . . . 2_665 ?
C1B S1B C12B C12B -1.9(6) . . . 2_665 ?
C5B C6B C13B C15B 124.1(7) . . . . ?
C7B C6B C13B C15B -53.2(8) . . . . ?
C5B C6B C13B C16B -114.0(7) . . . . ?
C7B C6B C13B C16B 68.7(7) . . . . ?
C5B C6B C13B C14B 4.0(9) . . . . ?
C7B C6B C13B C14B -173.3(6) . . . . ?
C11B Si1B C17B C19B 69.2(5) . . . . ?
C20B Si1B C17B C19B -49.7(6) . . . . ?
C23B Si1B C17B C19B -174.7(4) . . . . ?
C11B Si1B C17B C18B -54.9(5) . . . . ?
C20B Si1B C17B C18B -173.8(4) . . . . ?
C23B Si1B C17B C18B 61.2(5) . . . . ?
C11B Si1B C20B C21B -174.7(5) . . . . ?
C17B Si1B C20B C21B -55.8(6) . . . . ?
C23B Si1B C20B C21B 68.7(6) . . . . ?
C11B Si1B C20B C22B -47.7(6) . . . . ?
C17B Si1B C20B C22B 71.2(6) . . . . ?
C23B Si1B C20B C22B -164.3(6) . . . . ?
C11B Si1B C23B C24B -72.6(5) . . . . ?
C17B Si1B C23B C24B 170.9(5) . . . . ?
C20B Si1B C23B C24B 44.3(6) . . . . ?
C11B Si1B C23B C25B 162.3(4) . . . . ?
C17B Si1B C23B C25B 45.7(5) . . . . ?
C20B Si1B C23B C25B -80.9(5) . . . . ?

_refine_diff_density_max         1.123
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.192

_shelxl_version_number           2014/6



_chemical_properties_physical    
'Air-sensitive, Oxygen-sensitive, Light-sensitive, Photo-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/cc1jn1lt
_database_code_depnum_ccdc_archive 'CCDC 1419446'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        Th3-TIPS
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H132 S10 Si4'
_chemical_formula_sum            'C104 H132 S10 Si4'
_chemical_formula_weight         1815.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.9964(4)
_cell_length_b                   18.3543(5)
_cell_length_c                   19.3746(5)
_cell_angle_alpha                96.6629(12)
_cell_angle_beta                 99.0302(12)
_cell_angle_gamma                98.7364(11)
_cell_volume                     5151.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8199
_cell_measurement_theta_min      2.461
_cell_measurement_theta_max      79.528

_exptl_crystal_description       'prism frag'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    2.757
_shelx_estimated_absorpt_T_min   0.478
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_process_details   Sadabs
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            125655
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.461
_diffrn_reflns_theta_max         79.528
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             22034
_reflns_number_gt                17074
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2015.5.2'
_computing_cell_refinement       
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_reduction        'Saint, APEX v2014.11.0.'
_computing_structure_solution    'SHELXT, Acta Cryst., Sect. A 2015, A71, 3-8.'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX3 v2015.5.2'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+2.2874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22034
_refine_ls_number_parameters     1227
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1A Si 0.33622(4) 0.36251(3) 0.86418(3) 0.02506(13) Uani 1 1 d . . . . .
Si2A Si -0.02306(4) 0.28908(3) 0.34440(3) 0.02929(14) Uani 1 1 d . . . . .
S1A S 0.10159(3) 0.16613(3) 0.71361(3) 0.02094(10) Uani 1 1 d . . . . .
S2A S -0.02861(3) 0.13667(3) 0.52272(3) 0.02077(10) Uani 1 1 d . . . . .
S3A S 0.02626(4) -0.01832(3) 0.82426(3) 0.03278(13) Uani 1 1 d . . . . .
S4A S -0.07432(3) -0.04054(3) 0.64079(3) 0.02106(10) Uani 1 1 d . . . . .
S5A S -0.19595(3) -0.08103(3) 0.46006(3) 0.02029(10) Uani 1 1 d . . . . .
C1A C 0.10388(13) 0.11429(11) 0.78465(11) 0.0215(4) Uani 1 1 d . . . . .
C2A C 0.15713(14) 0.14106(12) 0.84972(11) 0.0225(4) Uani 1 1 d . . . . .
C3A C 0.15392(14) 0.09819(12) 0.90909(11) 0.0231(4) Uani 1 1 d . . . . .
C4A C 0.20985(14) 0.12574(12) 0.97481(11) 0.0257(4) Uani 1 1 d . . . . .
H4A H 0.2499 0.1721 0.9796 0.031 Uiso 1 1 calc R U . . .
C5A C 0.20947(17) 0.08838(13) 1.03334(12) 0.0308(5) Uani 1 1 d . . . . .
C6A C 0.14830(18) 0.02164(14) 1.02551(13) 0.0363(6) Uani 1 1 d . . . . .
H6A H 0.1446 -0.0043 1.0649 0.044 Uiso 1 1 calc R U . . .
C7A C 0.09281(17) -0.00743(13) 0.96135(13) 0.0337(5) Uani 1 1 d . . . . .
H7A H 0.0518 -0.0532 0.9572 0.040 Uiso 1 1 calc R U . . .
C8A C 0.09616(15) 0.02929(12) 0.90320(11) 0.0259(4) Uani 1 1 d . . . . .
C9A C 0.04446(13) 0.04371(11) 0.76486(11) 0.0217(4) Uani 1 1 d . . . . .
C10A C 0.00352(13) 0.03281(11) 0.69491(11) 0.0206(4) Uani 1 1 d . . . . .
C11A C -0.07694(13) 0.01194(11) 0.57080(11) 0.0198(4) Uani 1 1 d . . . . .
C12A C -0.12426(13) 0.00042(11) 0.50244(10) 0.0192(4) Uani 1 1 d . . . . .
C13A C -0.23999(13) -0.05567(12) 0.37811(11) 0.0209(4) Uani 1 1 d . . . . .
C14A C -0.30321(14) -0.11111(12) 0.33301(11) 0.0239(4) Uani 1 1 d . . . . .
H14A H -0.3195 -0.1582 0.3477 0.029 Uiso 1 1 calc R U . . .
C15A C -0.34249(14) -0.09836(13) 0.26704(11) 0.0266(5) Uani 1 1 d . . . . .
H15A H -0.3853 -0.1370 0.2370 0.032 Uiso 1 1 calc R U . . .
C16A C -0.32060(14) -0.02983(13) 0.24364(11) 0.0258(5) Uani 1 1 d . . . . .
C17A C -0.25635(14) 0.02477(13) 0.28905(11) 0.0250(4) Uani 1 1 d . . . . .
H17A H -0.2401 0.0716 0.2738 0.030 Uiso 1 1 calc R U . . .
C18A C -0.21454(13) 0.01384(12) 0.35615(11) 0.0212(4) Uani 1 1 d . . . . .
C19A C -0.14741(13) 0.07304(12) 0.40117(11) 0.0212(4) Uani 1 1 d . . . . .
C20A C -0.10780(13) 0.06443(11) 0.46808(11) 0.0200(4) Uani 1 1 d . . . . .
C21A C -0.01998(13) 0.08307(11) 0.59047(11) 0.0200(4) Uani 1 1 d . . . . .
C22A C 0.02586(13) 0.09391(11) 0.65883(11) 0.0206(4) Uani 1 1 d . . . . .
C23A C 0.2760(2) 0.12023(14) 1.10223(13) 0.0405(6) Uani 1 1 d . . . . .
C24A C 0.2612(2) 0.19887(16) 1.12672(15) 0.0483(7) Uani 1 1 d . . . . .
H24A H 0.2693 0.2298 1.0895 0.072 Uiso 1 1 calc R U . . .
H24B H 0.3058 0.2203 1.1695 0.072 Uiso 1 1 calc R U . . .
H24C H 0.1990 0.1970 1.1369 0.072 Uiso 1 1 calc R U . . .
C25A C 0.3742(2) 0.12391(19) 1.08745(17) 0.0608(9) Uani 1 1 d . . . . .
H25A H 0.3841 0.1577 1.0527 0.091 Uiso 1 1 calc R U . . .
H25B H 0.3830 0.0740 1.0689 0.091 Uiso 1 1 calc R U . . .
H25C H 0.4180 0.1424 1.1314 0.091 Uiso 1 1 calc R U . . .
C26A C 0.2650(3) 0.07171(18) 1.16018(16) 0.0801(14) Uani 1 1 d . . . . .
H26A H 0.3095 0.0936 1.2029 0.120 Uiso 1 1 calc R U . . .
H26B H 0.2756 0.0216 1.1443 0.120 Uiso 1 1 calc R U . . .
H26C H 0.2027 0.0688 1.1706 0.120 Uiso 1 1 calc R U . . .
C27A C -0.37004(15) -0.01315(15) 0.17318(12) 0.0316(5) Uani 1 1 d . . . . .
C28A C -0.40697(18) -0.08496(16) 0.12071(13) 0.0421(6) Uani 1 1 d . . . . .
H28A H -0.3572 -0.1131 0.1160 0.063 Uiso 1 1 calc R U . . .
H28B H -0.4314 -0.0721 0.0746 0.063 Uiso 1 1 calc R U . . .
H28C H -0.4559 -0.1154 0.1381 0.063 Uiso 1 1 calc R U . . .
C29A C -0.45119(18) 0.02420(18) 0.18780(14) 0.0471(7) Uani 1 1 d . . . . .
H29A H -0.4941 -0.0101 0.2073 0.071 Uiso 1 1 calc R U . . .
H29B H -0.4826 0.0369 0.1437 0.071 Uiso 1 1 calc R U . . .
H29C H -0.4288 0.0696 0.2218 0.071 Uiso 1 1 calc R U . . .
C30A C -0.30598(18) 0.03851(16) 0.13855(13) 0.0412(6) Uani 1 1 d . . . . .
H30A H -0.2875 0.0870 0.1684 0.062 Uiso 1 1 calc R U . . .
H30B H -0.3380 0.0450 0.0921 0.062 Uiso 1 1 calc R U . . .
H30C H -0.2515 0.0166 0.1329 0.062 Uiso 1 1 calc R U . . .
C31A C 0.21367(14) 0.21240(12) 0.85847(11) 0.0242(4) Uani 1 1 d . . . . .
C32A C 0.26107(15) 0.27285(12) 0.86206(11) 0.0267(5) Uani 1 1 d . . . . .
C33A C 0.45103(15) 0.35289(13) 0.91547(13) 0.0315(5) Uani 1 1 d . . . . .
H33A H 0.4684 0.3069 0.8921 0.038 Uiso 1 1 calc R U . . .
C34A C 0.52824(17) 0.41750(16) 0.91408(16) 0.0454(7) Uani 1 1 d . . . . .
H34A H 0.5155 0.4634 0.9389 0.068 Uiso 1 1 calc R U . . .
H34B H 0.5320 0.4238 0.8650 0.068 Uiso 1 1 calc R U . . .
H34C H 0.5866 0.4067 0.9375 0.068 Uiso 1 1 calc R U . . .
C35A C 0.44453(17) 0.34061(16) 0.99153(14) 0.0414(6) Uani 1 1 d . . . . .
H35A H 0.5036 0.3313 1.0152 0.062 Uiso 1 1 calc R U . . .
H35B H 0.3968 0.2976 0.9911 0.062 Uiso 1 1 calc R U . . .
H35C H 0.4291 0.3851 1.0168 0.062 Uiso 1 1 calc R U . . .
C36A C 0.28559(17) 0.43933(14) 0.90910(14) 0.0356(5) Uani 1 1 d . . . . .
H36A H 0.3074 0.4422 0.9610 0.043 Uiso 1 1 calc R U . . .
C37A C 0.18013(19) 0.42482(17) 0.89730(17) 0.0496(7) Uani 1 1 d . . . . .
H37A H 0.1591 0.4644 0.9256 0.074 Uiso 1 1 calc R U . . .
H37B H 0.1585 0.3767 0.9115 0.074 Uiso 1 1 calc R U . . .
H37C H 0.1557 0.4242 0.8472 0.074 Uiso 1 1 calc R U . . .
C38A C 0.3208(2) 0.51609(15) 0.88918(17) 0.0497(7) Uani 1 1 d . . . . .
H38A H 0.2986 0.5166 0.8389 0.075 Uiso 1 1 calc R U . . .
H38B H 0.3879 0.5257 0.8986 0.075 Uiso 1 1 calc R U . . .
H38C H 0.2980 0.5548 0.9173 0.075 Uiso 1 1 calc R U . . .
C39A C 0.34521(17) 0.37446(14) 0.77001(13) 0.0353(5) Uani 1 1 d . . . . .
H39A H 0.3829 0.4245 0.7706 0.042 Uiso 1 1 calc R U . . .
C40A C 0.3943(2) 0.31577(17) 0.73685(15) 0.0504(7) Uani 1 1 d . . . . .
H40A H 0.3602 0.2659 0.7375 0.076 Uiso 1 1 calc R U . . .
H40B H 0.4564 0.3207 0.7639 0.076 Uiso 1 1 calc R U . . .
H40C H 0.3977 0.3231 0.6880 0.076 Uiso 1 1 calc R U . . .
C41A C 0.2510(2) 0.37246(17) 0.72422(14) 0.0493(7) Uani 1 1 d . . . . .
H41A H 0.2587 0.3782 0.6757 0.074 Uiso 1 1 calc R U . . .
H41B H 0.2226 0.4132 0.7435 0.074 Uiso 1 1 calc R U . . .
H41C H 0.2116 0.3247 0.7243 0.074 Uiso 1 1 calc R U . . .
C42A C -0.11848(14) 0.14259(12) 0.37829(11) 0.0249(4) Uani 1 1 d . . . . .
C43A C -0.08475(15) 0.20309(13) 0.36726(12) 0.0291(5) Uani 1 1 d . . . . .
C44A C 0.08689(17) 0.31846(14) 0.41147(14) 0.0365(6) Uani 1 1 d . . . . .
H44A H 0.0683 0.3372 0.4567 0.044 Uiso 1 1 calc R U . . .
C45A C 0.1495(2) 0.38421(16) 0.39228(18) 0.0523(8) Uani 1 1 d . . . . .
H45A H 0.2008 0.4026 0.4314 0.079 Uiso 1 1 calc R U . . .
H45B H 0.1146 0.4242 0.3834 0.079 Uiso 1 1 calc R U . . .
H45C H 0.1731 0.3679 0.3498 0.079 Uiso 1 1 calc R U . . .
C46A C 0.14067(17) 0.25597(16) 0.42803(16) 0.0443(7) Uani 1 1 d . . . . .
H46A H 0.1683 0.2404 0.3874 0.066 Uiso 1 1 calc R U . . .
H46B H 0.0990 0.2135 0.4379 0.066 Uiso 1 1 calc R U . . .
H46C H 0.1890 0.2741 0.4694 0.066 Uiso 1 1 calc R U . . .
C47A C -0.09899(18) 0.36211(15) 0.34927(14) 0.0402(6) Uani 1 1 d . . . . .
H47A H -0.1635 0.3350 0.3339 0.048 Uiso 1 1 calc R U . . .
C48A C -0.0928(3) 0.3999(2) 0.42480(18) 0.0740(12) Uani 1 1 d . . . . .
H48A H -0.0302 0.4265 0.4428 0.111 Uiso 1 1 calc R U . . .
H48B H -0.1086 0.3621 0.4548 0.111 Uiso 1 1 calc R U . . .
H48C H -0.1357 0.4352 0.4253 0.111 Uiso 1 1 calc R U . . .
C49A C -0.0845(2) 0.41992(16) 0.29855(18) 0.0574(9) Uani 1 1 d . . . . .
H49A H -0.1270 0.4551 0.3030 0.086 Uiso 1 1 calc R U . . .
H49B H -0.0960 0.3944 0.2499 0.086 Uiso 1 1 calc R U . . .
H49C H -0.0213 0.4470 0.3105 0.086 Uiso 1 1 calc R U . . .
C50A C -0.00731(19) 0.26285(15) 0.25035(14) 0.0398(6) Uani 1 1 d . . . . .
H50A H 0.0116 0.3099 0.2310 0.048 Uiso 1 1 calc R U . . .
C51A C 0.0671(2) 0.21436(15) 0.24452(15) 0.0477(7) Uani 1 1 d . . . . .
H51A H 0.0540 0.1708 0.2684 0.072 Uiso 1 1 calc R U . . .
H51B H 0.1271 0.2435 0.2668 0.072 Uiso 1 1 calc R U . . .
H51C H 0.0676 0.1980 0.1946 0.072 Uiso 1 1 calc R U . . .
C52A C -0.0987(2) 0.22297(17) 0.20548(14) 0.0505(7) Uani 1 1 d . . . . .
H52A H -0.0913 0.2126 0.1561 0.076 Uiso 1 1 calc R U . . .
H52B H -0.1452 0.2548 0.2088 0.076 Uiso 1 1 calc R U . . .
H52C H -0.1181 0.1760 0.2228 0.076 Uiso 1 1 calc R U . . .
Si2B Si 0.57159(5) 1.30933(4) 0.34732(4) 0.03711(16) Uani 1 1 d . . . . .
S1B S 0.40883(3) 0.86380(3) 0.28138(3) 0.02096(10) Uani 1 1 d . . . . .
S2B S 0.54762(3) 1.05149(3) 0.38496(3) 0.02064(10) Uani 1 1 d . . . . .
S3B S 0.43834(4) 0.68129(3) 0.40009(3) 0.02946(12) Uani 1 1 d . . . . .
S4B S 0.56777(3) 0.85759(3) 0.48041(3) 0.02085(10) Uani 1 1 d . . . . .
S5B S 0.69611(3) 1.02354(3) 0.58698(2) 0.01915(10) Uani 1 1 d . . . . .
C1B C 0.39351(13) 0.77099(12) 0.29817(11) 0.0216(4) Uani 1 1 d . . . . .
C2B C 0.34093(13) 0.71311(12) 0.24988(11) 0.0224(4) Uani 1 1 d . . . . .
C3B C 0.33660(14) 0.63565(12) 0.26372(11) 0.0237(4) Uani 1 1 d . . . . .
C4B C 0.28904(15) 0.57745(12) 0.21110(12) 0.0269(5) Uani 1 1 d . . . . .
H4B H 0.2600 0.5897 0.1678 0.032 Uiso 1 1 calc R U . . .
C6B C 0.32470(16) 0.48600(13) 0.28417(14) 0.0333(5) Uani 1 1 d . . . . .
H6B H 0.3205 0.4355 0.2920 0.040 Uiso 1 1 calc R U . . .
C7B C 0.37247(16) 0.54197(13) 0.33680(13) 0.0317(5) Uani 1 1 d . . . . .
H7B H 0.4012 0.5294 0.3801 0.038 Uiso 1 1 calc R U . . .
C8B C 0.37898(14) 0.61630(12) 0.32718(12) 0.0262(4) Uani 1 1 d . . . . .
C9B C 0.44418(13) 0.76439(12) 0.36513(11) 0.0219(4) Uani 1 1 d . . . . .
C10B C 0.49285(13) 0.83161(12) 0.39939(11) 0.0209(4) Uani 1 1 d . . . . .
C11B C 0.58164(13) 0.95032(11) 0.46489(11) 0.0199(4) Uani 1 1 d . . . . .
C12B C 0.63211(12) 1.01555(11) 0.50293(10) 0.0185(4) Uani 1 1 d . . . . .
C13B C 0.75066(13) 1.11767(11) 0.60120(10) 0.0191(4) Uani 1 1 d . . . . .
C14B C 0.81360(13) 1.13866(12) 0.66400(11) 0.0213(4) Uani 1 1 d . . . . .
H14B H 0.8237 1.1033 0.6953 0.026 Uiso 1 1 calc R U . . .
C15B C 0.86149(13) 1.21084(12) 0.68102(11) 0.0226(4) Uani 1 1 d . . . . .
H15B H 0.9047 1.2242 0.7238 0.027 Uiso 1 1 calc R U . . .
C16B C 0.84771(13) 1.26435(12) 0.63682(11) 0.0226(4) Uani 1 1 d . . . . .
C17B C 0.78304(13) 1.24282(12) 0.57513(11) 0.0225(4) Uani 1 1 d . . . . .
H17B H 0.7721 1.2789 0.5448 0.027 Uiso 1 1 calc R U . . .
C18B C 0.73299(13) 1.16990(11) 0.55560(11) 0.0201(4) Uani 1 1 d . . . . .
C19B C 0.66615(13) 1.15062(12) 0.48944(11) 0.0211(4) Uani 1 1 d . . . . .
C20B C 0.62315(12) 1.07787(11) 0.46666(10) 0.0195(4) Uani 1 1 d . . . . .
C21B C 0.53095(13) 0.95890(11) 0.39905(10) 0.0198(4) Uani 1 1 d . . . . .
C22B C 0.48149(13) 0.89289(12) 0.36261(11) 0.0205(4) Uani 1 1 d . . . . .
C5B C 0.28262(15) 0.50258(13) 0.21974(13) 0.0312(5) Uani 1 1 d D . . . .
C23B C 0.2380(4) 0.4407(2) 0.1574(2) 0.0331(12) Uani 0.703(4) 1 d D . P A 1
C24B C 0.1819(4) 0.4696(2) 0.0969(2) 0.0659(17) Uani 0.703(4) 1 d D . P A 1
H24D H 0.2226 0.5049 0.0765 0.099 Uiso 0.703(4) 1 calc R U P A 1
H24E H 0.1353 0.4948 0.1149 0.099 Uiso 0.703(4) 1 calc R U P A 1
H24F H 0.1520 0.4278 0.0604 0.099 Uiso 0.703(4) 1 calc R U P A 1
C25B C 0.3126(3) 0.4053(2) 0.1279(3) 0.0559(13) Uani 0.703(4) 1 d D . P A 1
H25D H 0.3468 0.3828 0.1648 0.084 Uiso 0.703(4) 1 calc R U P A 1
H25E H 0.3547 0.4436 0.1121 0.084 Uiso 0.703(4) 1 calc R U P A 1
H25F H 0.2844 0.3667 0.0879 0.084 Uiso 0.703(4) 1 calc R U P A 1
C26B C 0.1745(3) 0.3813(3) 0.1835(2) 0.0515(12) Uani 0.703(4) 1 d D . P A 1
H26D H 0.1441 0.3431 0.1438 0.077 Uiso 0.703(4) 1 calc R U P A 1
H26E H 0.1282 0.4042 0.2044 0.077 Uiso 0.703(4) 1 calc R U P A 1
H26F H 0.2103 0.3584 0.2191 0.077 Uiso 0.703(4) 1 calc R U P A 1
C23' C 0.2164(4) 0.4416(4) 0.1662(4) 0.035(4) Uani 0.297(4) 1 d D . P A 2
C24' C 0.1170(4) 0.4521(4) 0.1626(5) 0.039(2) Uani 0.297(4) 1 d D . P A 2
H24G H 0.1096 0.4999 0.1465 0.059 Uiso 0.297(4) 1 calc R U P A 2
H24H H 0.1005 0.4516 0.2095 0.059 Uiso 0.297(4) 1 calc R U P A 2
H24I H 0.0769 0.4116 0.1293 0.059 Uiso 0.297(4) 1 calc R U P A 2
C25' C 0.2452(6) 0.4498(5) 0.0950(4) 0.045(3) Uani 0.297(4) 1 d D . P A 2
H25G H 0.3100 0.4457 0.0982 0.068 Uiso 0.297(4) 1 calc R U P A 2
H25H H 0.2360 0.4986 0.0821 0.068 Uiso 0.297(4) 1 calc R U P A 2
H25I H 0.2080 0.4104 0.0589 0.068 Uiso 0.297(4) 1 calc R U P A 2
C26' C 0.2260(7) 0.3649(3) 0.1852(5) 0.046(3) Uani 0.297(4) 1 d D . P A 2
H26G H 0.1907 0.3268 0.1470 0.068 Uiso 0.297(4) 1 calc R U P A 2
H26H H 0.2027 0.3586 0.2290 0.068 Uiso 0.297(4) 1 calc R U P A 2
H26I H 0.2908 0.3597 0.1917 0.068 Uiso 0.297(4) 1 calc R U P A 2
C27B C 0.90750(14) 1.34231(12) 0.65382(12) 0.0277(5) Uani 1 1 d . . . . .
C28B C 0.99364(16) 1.33937(14) 0.62076(16) 0.0394(6) Uani 1 1 d . . . . .
H28D H 1.0294 1.3051 0.6430 0.059 Uiso 1 1 calc R U . . .
H28E H 1.0309 1.3893 0.6282 0.059 Uiso 1 1 calc R U . . .
H28F H 0.9756 1.3218 0.5700 0.059 Uiso 1 1 calc R U . . .
C29B C 0.9365(2) 1.36596(15) 0.73388(14) 0.0445(7) Uani 1 1 d . . . . .
H29D H 0.8820 1.3621 0.7561 0.067 Uiso 1 1 calc R U . . .
H29E H 0.9691 1.4176 0.7433 0.067 Uiso 1 1 calc R U . . .
H29F H 0.9770 1.3333 0.7533 0.067 Uiso 1 1 calc R U . . .
C30B C 0.85628(16) 1.40133(13) 0.62417(14) 0.0349(5) Uani 1 1 d . . . . .
H30D H 0.8389 1.3886 0.5728 0.052 Uiso 1 1 calc R U . . .
H30E H 0.8962 1.4502 0.6358 0.052 Uiso 1 1 calc R U . . .
H30F H 0.8010 1.4029 0.6450 0.052 Uiso 1 1 calc R U . . .
C31B C 0.29308(14) 0.72812(12) 0.18518(11) 0.0237(4) Uani 1 1 d . . . . .
C32B C 0.25140(15) 0.73913(13) 0.12984(12) 0.0280(5) Uani 1 1 d . . . . .
C33B C 0.1448(2) 0.64988(14) -0.00137(14) 0.0431(7) Uani 1 1 d . . . . .
H33B H 0.1977 0.6228 0.0066 0.052 Uiso 1 1 calc R U . . .
C34B C 0.1138(3) 0.64118(17) -0.08150(16) 0.0652(10) Uani 1 1 d . . . . .
H34D H 0.0986 0.5881 -0.1007 0.098 Uiso 1 1 calc R U . . .
H34E H 0.1633 0.6654 -0.1029 0.098 Uiso 1 1 calc R U . . .
H34F H 0.0595 0.6645 -0.0921 0.098 Uiso 1 1 calc R U . . .
C35B C 0.0704(2) 0.61089(18) 0.03427(19) 0.0687(11) Uani 1 1 d . . . . .
H35D H 0.0146 0.6324 0.0242 0.103 Uiso 1 1 calc R U . . .
H35E H 0.0920 0.6177 0.0854 0.103 Uiso 1 1 calc R U . . .
H35F H 0.0570 0.5576 0.0160 0.103 Uiso 1 1 calc R U . . .
C36B C 0.27494(17) 0.79974(15) -0.00325(13) 0.0366(6) Uani 1 1 d . . . . .
H36B H 0.2422 0.8081 -0.0500 0.044 Uiso 1 1 calc R U . . .
C37B C 0.3494(2) 0.7539(2) -0.01658(18) 0.0618(9) Uani 1 1 d . . . . .
H37D H 0.3928 0.7814 -0.0412 0.093 Uiso 1 1 calc R U . . .
H37E H 0.3211 0.7063 -0.0457 0.093 Uiso 1 1 calc R U . . .
H37F H 0.3820 0.7446 0.0286 0.093 Uiso 1 1 calc R U . . .
C38B C 0.3199(2) 0.87595(17) 0.03888(16) 0.0507(8) Uani 1 1 d . . . . .
H38D H 0.3451 0.8697 0.0872 0.076 Uiso 1 1 calc R U . . .
H38E H 0.2739 0.9085 0.0400 0.076 Uiso 1 1 calc R U . . .
H38F H 0.3693 0.8983 0.0163 0.076 Uiso 1 1 calc R U . . .
Si1B Si 0.18837(4) 0.74897(3) 0.04295(3) 0.02605(13) Uani 1 1 d D . . . .
C39B C 0.0995(2) 0.8112(2) 0.0554(2) 0.0251(9) Uani 0.703(4) 1 d D . P A 1
H39B H 0.1294 0.8639 0.0561 0.030 Uiso 0.703(4) 1 calc R U P A 1
C40B C 0.0154(4) 0.7936(5) -0.0042(3) 0.048(2) Uani 0.703(4) 1 d D . P A 1
H40D H -0.0196 0.7445 -0.0022 0.071 Uiso 0.703(4) 1 calc R U P A 1
H40E H 0.0357 0.7936 -0.0499 0.071 Uiso 0.703(4) 1 calc R U P A 1
H40F H -0.0234 0.8315 0.0014 0.071 Uiso 0.703(4) 1 calc R U P A 1
C41B C 0.0658(4) 0.8057(4) 0.1264(2) 0.0667(18) Uani 0.703(4) 1 d D . P A 1
H41D H 0.0255 0.8422 0.1334 0.100 Uiso 0.703(4) 1 calc R U P A 1
H41E H 0.1187 0.8160 0.1650 0.100 Uiso 0.703(4) 1 calc R U P A 1
H41F H 0.0320 0.7555 0.1256 0.100 Uiso 0.703(4) 1 calc R U P A 1
C39' C 0.0820(5) 0.7841(6) 0.0645(6) 0.069(5) Uani 0.297(4) 1 d D . P A 2
H39' H 0.0448 0.7419 0.0811 0.083 Uiso 0.297(4) 1 calc R U P A 2
C40' C 0.0203(8) 0.8037(9) 0.0013(7) 0.061(7) Uani 0.297(4) 1 d D . P A 2
H40G H -0.0339 0.8197 0.0165 0.092 Uiso 0.297(4) 1 calc R U P A 2
H40H H 0.0011 0.7599 -0.0350 0.092 Uiso 0.297(4) 1 calc R U P A 2
H40I H 0.0541 0.8442 -0.0181 0.092 Uiso 0.297(4) 1 calc R U P A 2
C41' C 0.1044(10) 0.8480(6) 0.1263(7) 0.069(4) Uani 0.297(4) 1 d D . P A 2
H41G H 0.1520 0.8868 0.1173 0.103 Uiso 0.297(4) 1 calc R U P A 2
H41H H 0.1263 0.8291 0.1700 0.103 Uiso 0.297(4) 1 calc R U P A 2
H41I H 0.0490 0.8691 0.1312 0.103 Uiso 0.297(4) 1 calc R U P A 2
C42B C 0.64359(14) 1.20603(12) 0.44713(11) 0.0239(4) Uani 1 1 d . . . . .
C43B C 0.61721(16) 1.24794(13) 0.40819(13) 0.0313(5) Uani 1 1 d . . . . .
C44B C 0.5746(2) 1.2608(2) 0.25246(18) 0.0311(8) Uani 0.703(4) 1 d D . P A 1
H44B H 0.5316 1.2124 0.2477 0.037 Uiso 0.703(4) 1 calc R U P A 1
C45B C 0.6563(5) 1.2400(5) 0.2446(5) 0.106(3) Uani 0.703(4) 1 d D U P A 1
H45D H 0.6509 1.2126 0.1972 0.159 Uiso 0.703(4) 1 calc R U P A 1
H45E H 0.6731 1.2081 0.2800 0.159 Uiso 0.703(4) 1 calc R U P A 1
H45F H 0.7038 1.2845 0.2510 0.159 Uiso 0.703(4) 1 calc R U P A 1
C46B C 0.5302(3) 1.3006(4) 0.1938(3) 0.0452(12) Uani 0.703(4) 1 d D . P A 1
H46D H 0.5630 1.3519 0.1990 0.068 Uiso 0.703(4) 1 calc R U P A 1
H46E H 0.4659 1.3011 0.1976 0.068 Uiso 0.703(4) 1 calc R U P A 1
H46F H 0.5336 1.2742 0.1476 0.068 Uiso 0.703(4) 1 calc R U P A 1
C44' C 0.6150(8) 1.3006(7) 0.2650(5) 0.051(3) Uani 0.297(4) 1 d D . P A 2
H44' H 0.6600 1.3483 0.2764 0.061 Uiso 0.297(4) 1 calc R U P A 2
C45' C 0.6747(5) 1.2577(5) 0.2425(5) 0.0155(16) Uani 0.297(4) 1 d D U P A 2
H45G H 0.6436 1.2230 0.2003 0.023 Uiso 0.297(4) 1 calc R U P A 2
H45H H 0.6962 1.2296 0.2799 0.023 Uiso 0.297(4) 1 calc R U P A 2
H45I H 0.7272 1.2899 0.2311 0.023 Uiso 0.297(4) 1 calc R U P A 2
C46' C 0.5506(9) 1.3257(7) 0.2055(7) 0.057(5) Uani 0.297(4) 1 d D U P A 2
H46G H 0.5295 1.3708 0.2241 0.086 Uiso 0.297(4) 1 calc R U P A 2
H46H H 0.4976 1.2861 0.1876 0.086 Uiso 0.297(4) 1 calc R U P A 2
H46I H 0.5837 1.3363 0.1670 0.086 Uiso 0.297(4) 1 calc R U P A 2
C47B C 0.44575(17) 1.30493(16) 0.34920(14) 0.0397(6) Uani 1 1 d . . . . .
H47B H 0.4210 1.3329 0.3113 0.048 Uiso 1 1 calc R U . . .
C48B C 0.3944(2) 1.22430(19) 0.33078(17) 0.0597(9) Uani 1 1 d . . . . .
H48D H 0.4168 1.1950 0.3669 0.090 Uiso 1 1 calc R U . . .
H48E H 0.4049 1.2028 0.2847 0.090 Uiso 1 1 calc R U . . .
H48F H 0.3286 1.2236 0.3290 0.090 Uiso 1 1 calc R U . . .
C49B C 0.4239(2) 1.34048(19) 0.41788(17) 0.0537(8) Uani 1 1 d . . . . .
H49G H 0.3573 1.3330 0.4153 0.081 Uiso 1 1 calc R U . . .
H49H H 0.4485 1.3939 0.4255 0.081 Uiso 1 1 calc R U . . .
H49I H 0.4517 1.3174 0.4571 0.081 Uiso 1 1 calc R U . . .
C50B C 0.6404(5) 1.4006(3) 0.3699(3) 0.0346(12) Uani 0.703(4) 1 d D . P A 1
H50B H 0.6992 1.3973 0.3524 0.042 Uiso 0.703(4) 1 calc R U P A 1
C51B C 0.5990(6) 1.4621(4) 0.3343(4) 0.0597(17) Uani 0.703(4) 1 d D . P A 1
H51D H 0.5398 1.4661 0.3485 0.090 Uiso 0.703(4) 1 calc R U P A 1
H51E H 0.5902 1.4494 0.2829 0.090 Uiso 0.703(4) 1 calc R U P A 1
H51F H 0.6408 1.5098 0.3492 0.090 Uiso 0.703(4) 1 calc R U P A 1
C52B C 0.6659(5) 1.4261(4) 0.4494(3) 0.0438(14) Uani 0.703(4) 1 d D . P A 1
H52D H 0.7082 1.4738 0.4585 0.066 Uiso 0.703(4) 1 calc R U P A 1
H52E H 0.6957 1.3888 0.4721 0.066 Uiso 0.703(4) 1 calc R U P A 1
H52F H 0.6104 1.4320 0.4687 0.066 Uiso 0.703(4) 1 calc R U P A 1
C50' C 0.6427(12) 1.4187(8) 0.3952(7) 0.039(4) Uani 0.297(4) 1 d D . P A 2
H50' H 0.7073 1.4220 0.3868 0.047 Uiso 0.297(4) 1 calc R U P A 2
C51' C 0.6024(19) 1.4803(11) 0.3587(9) 0.083(7) Uani 0.297(4) 1 d D U P A 2
H51G H 0.6106 1.5254 0.3930 0.124 Uiso 0.297(4) 1 calc R U P A 2
H51H H 0.5369 1.4631 0.3404 0.124 Uiso 0.297(4) 1 calc R U P A 2
H51I H 0.6342 1.4912 0.3196 0.124 Uiso 0.297(4) 1 calc R U P A 2
C52' C 0.6482(14) 1.4380(9) 0.4747(7) 0.058(4) Uani 0.297(4) 1 d D . P A 2
H52G H 0.6937 1.4833 0.4924 0.088 Uiso 0.297(4) 1 calc R U P A 2
H52H H 0.6664 1.3967 0.4983 0.088 Uiso 0.297(4) 1 calc R U P A 2
H52I H 0.5881 1.4463 0.4845 0.088 Uiso 0.297(4) 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 C32A 1.840(2) . ?
Si1A C39A 1.886(2) . ?
Si1A C36A 1.889(2) . ?
Si1A C33A 1.892(2) . ?
Si2A C43A 1.841(2) . ?
Si2A C47A 1.889(3) . ?
Si2A C50A 1.890(3) . ?
Si2A C44A 1.895(2) . ?
S1A C22A 1.735(2) . ?
S1A C1A 1.761(2) . ?
S2A C21A 1.730(2) . ?
S2A C20A 1.758(2) . ?
S3A C9A 1.733(2) . ?
S3A C8A 1.763(2) . ?
S4A C11A 1.751(2) . ?
S4A C10A 1.757(2) . ?
S5A C12A 1.736(2) . ?
S5A C13A 1.763(2) . ?
C1A C2A 1.375(3) . ?
C1A C9A 1.430(3) . ?
C2A C31A 1.424(3) . ?
C2A C3A 1.470(3) . ?
C3A C8A 1.402(3) . ?
C3A C4A 1.402(3) . ?
C4A C5A 1.392(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.392(3) . ?
C5A C23A 1.530(3) . ?
C6A C7A 1.382(3) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.382(3) . ?
C7A H7A 0.9500 . ?
C9A C10A 1.376(3) . ?
C10A C22A 1.414(3) . ?
C11A C12A 1.377(3) . ?
C11A C21A 1.422(3) . ?
C12A C20A 1.425(3) . ?
C13A C14A 1.392(3) . ?
C13A C18A 1.408(3) . ?
C14A C15A 1.382(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.396(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.394(3) . ?
C16A C27A 1.535(3) . ?
C17A C18A 1.402(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.459(3) . ?
C19A C20A 1.376(3) . ?
C19A C42A 1.428(3) . ?
C21A C22A 1.370(3) . ?
C23A C26A 1.525(4) . ?
C23A C24A 1.526(4) . ?
C23A C25A 1.537(4) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C30A 1.531(4) . ?
C27A C29A 1.532(3) . ?
C27A C28A 1.539(3) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C32A 1.212(3) . ?
C33A C35A 1.532(4) . ?
C33A C34A 1.532(3) . ?
C33A H33A 1.0000 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A C37A 1.539(4) . ?
C36A C38A 1.541(4) . ?
C36A H36A 1.0000 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A C40A 1.531(4) . ?
C39A C41A 1.539(4) . ?
C39A H39A 1.0000 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A C43A 1.205(3) . ?
C44A C45A 1.532(4) . ?
C44A C46A 1.534(3) . ?
C44A H44A 1.0000 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A C48A 1.527(4) . ?
C47A C49A 1.542(4) . ?
C47A H47A 1.0000 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C50A C52A 1.531(4) . ?
C50A C51A 1.539(4) . ?
C50A H50A 1.0000 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
Si2B C50B 1.796(7) . ?
Si2B C44' 1.815(9) . ?
Si2B C43B 1.849(2) . ?
Si2B C47B 1.883(3) . ?
Si2B C44B 1.958(4) . ?
Si2B C50' 2.153(16) . ?
S1B C22B 1.743(2) . ?
S1B C1B 1.759(2) . ?
S2B C21B 1.739(2) . ?
S2B C20B 1.7651(19) . ?
S3B C9B 1.735(2) . ?
S3B C8B 1.761(2) . ?
S4B C11B 1.750(2) . ?
S4B C10B 1.750(2) . ?
S5B C12B 1.7337(19) . ?
S5B C13B 1.766(2) . ?
C1B C2B 1.382(3) . ?
C1B C9B 1.425(3) . ?
C2B C31B 1.421(3) . ?
C2B C3B 1.471(3) . ?
C3B C8B 1.402(3) . ?
C3B C4B 1.406(3) . ?
C4B C5B 1.394(3) . ?
C4B H4B 0.9500 . ?
C6B C7B 1.383(3) . ?
C6B C5B 1.396(3) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.389(3) . ?
C7B H7B 0.9500 . ?
C9B C10B 1.371(3) . ?
C10B C22B 1.417(3) . ?
C11B C12B 1.376(3) . ?
C11B C21B 1.417(3) . ?
C12B C20B 1.423(3) . ?
C13B C14B 1.393(3) . ?
C13B C18B 1.404(3) . ?
C14B C15B 1.384(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.394(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.391(3) . ?
C16B C27B 1.539(3) . ?
C17B C18B 1.409(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.469(3) . ?
C19B C20B 1.381(3) . ?
C19B C42B 1.425(3) . ?
C21B C22B 1.371(3) . ?
C5B C23' 1.544(5) . ?
C5B C23B 1.548(4) . ?
C23B C26B 1.522(6) . ?
C23B C24B 1.527(6) . ?
C23B C25B 1.529(7) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C23' C26' 1.518(7) . ?
C23' C24' 1.524(7) . ?
C23' C25' 1.526(8) . ?
C24' H24G 0.9800 . ?
C24' H24H 0.9800 . ?
C24' H24I 0.9800 . ?
C25' H25G 0.9800 . ?
C25' H25H 0.9800 . ?
C25' H25I 0.9800 . ?
C26' H26G 0.9800 . ?
C26' H26H 0.9800 . ?
C26' H26I 0.9800 . ?
C27B C30B 1.534(3) . ?
C27B C28B 1.535(3) . ?
C27B C29B 1.536(3) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C32B 1.208(3) . ?
C32B Si1B 1.839(2) . ?
C33B C34B 1.531(4) . ?
C33B C35B 1.532(4) . ?
C33B Si1B 1.890(3) . ?
C33B H33B 1.0000 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B C37B 1.532(4) . ?
C36B C38B 1.534(4) . ?
C36B Si1B 1.883(3) . ?
C36B H36B 1.0000 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
Si1B C39' 1.896(5) . ?
Si1B C39B 1.908(3) . ?
C39B C40B 1.536(5) . ?
C39B C41B 1.546(5) . ?
C39B H39B 1.0000 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C39' C40' 1.527(6) . ?
C39' C41' 1.534(6) . ?
C39' H39' 1.0000 . ?
C40' H40G 0.9800 . ?
C40' H40H 0.9800 . ?
C40' H40I 0.9800 . ?
C41' H41G 0.9800 . ?
C41' H41H 0.9800 . ?
C41' H41I 0.9800 . ?
C42B C43B 1.204(3) . ?
C44B C45B 1.364(6) . ?
C44B C46B 1.540(4) . ?
C44B H44B 1.0000 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C44' C45' 1.366(7) . ?
C44' C46' 1.545(6) . ?
C44' H44' 1.0000 . ?
C45' H45G 0.9800 . ?
C45' H45H 0.9800 . ?
C45' H45I 0.9800 . ?
C46' H46G 0.9800 . ?
C46' H46H 0.9800 . ?
C46' H46I 0.9800 . ?
C47B C49B 1.518(4) . ?
C47B C48B 1.535(4) . ?
C47B H47B 1.0000 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49G 0.9800 . ?
C49B H49H 0.9800 . ?
C49B H49I 0.9800 . ?
C50B C52B 1.528(6) . ?
C50B C51B 1.548(5) . ?
C50B H50B 1.0000 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C50' C52' 1.528(7) . ?
C50' C51' 1.549(6) . ?
C50' H50' 1.0000 . ?
C51' H51G 0.9800 . ?
C51' H51H 0.9800 . ?
C51' H51I 0.9800 . ?
C52' H52G 0.9800 . ?
C52' H52H 0.9800 . ?
C52' H52I 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
C32A Si1A C39A 107.37(10) . . ?
C32A Si1A C36A 108.91(11) . . ?
C39A Si1A C36A 112.16(12) . . ?
C32A Si1A C33A 105.23(10) . . ?
C39A Si1A C33A 110.75(11) . . ?
C36A Si1A C33A 112.05(11) . . ?
C43A Si2A C47A 107.80(12) . . ?
C43A Si2A C50A 104.41(11) . . ?
C47A Si2A C50A 110.62(12) . . ?
C43A Si2A C44A 107.43(11) . . ?
C47A Si2A C44A 110.85(12) . . ?
C50A Si2A C44A 115.22(12) . . ?
C22A S1A C1A 90.95(10) . . ?
C21A S2A C20A 90.81(10) . . ?
C9A S3A C8A 102.44(10) . . ?
C11A S4A C10A 89.70(10) . . ?
C12A S5A C13A 102.45(10) . . ?
C2A C1A C9A 126.6(2) . . ?
C2A C1A S1A 122.19(16) . . ?
C9A C1A S1A 111.21(15) . . ?
C1A C2A C31A 118.09(19) . . ?
C1A C2A C3A 120.95(19) . . ?
C31A C2A C3A 120.94(19) . . ?
C8A C3A C4A 117.3(2) . . ?
C8A C3A C2A 122.48(19) . . ?
C4A C3A C2A 120.2(2) . . ?
C5A C4A C3A 123.1(2) . . ?
C5A C4A H4A 118.4 . . ?
C3A C4A H4A 118.4 . . ?
C6A C5A C4A 117.3(2) . . ?
C6A C5A C23A 122.7(2) . . ?
C4A C5A C23A 120.0(2) . . ?
C7A C6A C5A 121.0(2) . . ?
C7A C6A H6A 119.5 . . ?
C5A C6A H6A 119.5 . . ?
C6A C7A C8A 120.8(2) . . ?
C6A C7A H7A 119.6 . . ?
C8A C7A H7A 119.6 . . ?
C7A C8A C3A 120.3(2) . . ?
C7A C8A S3A 114.93(17) . . ?
C3A C8A S3A 124.74(17) . . ?
C10A C9A C1A 112.06(19) . . ?
C10A C9A S3A 125.32(16) . . ?
C1A C9A S3A 122.60(16) . . ?
C9A C10A C22A 114.16(19) . . ?
C9A C10A S4A 133.42(17) . . ?
C22A C10A S4A 112.39(15) . . ?
C12A C11A C21A 113.75(18) . . ?
C12A C11A S4A 134.10(16) . . ?
C21A C11A S4A 112.10(15) . . ?
C11A C12A C20A 111.97(18) . . ?
C11A C12A S5A 126.02(16) . . ?
C20A C12A S5A 122.01(15) . . ?
C14A C13A C18A 119.90(19) . . ?
C14A C13A S5A 115.01(16) . . ?
C18A C13A S5A 125.08(15) . . ?
C15A C14A C13A 120.7(2) . . ?
C15A C14A H14A 119.7 . . ?
C13A C14A H14A 119.7 . . ?
C14A C15A C16A 121.4(2) . . ?
C14A C15A H15A 119.3 . . ?
C16A C15A H15A 119.3 . . ?
C17A C16A C15A 117.3(2) . . ?
C17A C16A C27A 121.1(2) . . ?
C15A C16A C27A 121.5(2) . . ?
C16A C17A C18A 123.1(2) . . ?
C16A C17A H17A 118.5 . . ?
C18A C17A H17A 118.5 . . ?
C17A C18A C13A 117.71(19) . . ?
C17A C18A C19A 120.54(19) . . ?
C13A C18A C19A 121.75(18) . . ?
C20A C19A C42A 116.32(18) . . ?
C20A C19A C18A 121.54(19) . . ?
C42A C19A C18A 122.14(18) . . ?
C19A C20A C12A 126.99(19) . . ?
C19A C20A S2A 121.31(16) . . ?
C12A C20A S2A 111.69(15) . . ?
C22A C21A C11A 113.00(19) . . ?
C22A C21A S2A 135.23(17) . . ?
C11A C21A S2A 111.73(15) . . ?
C21A C22A C10A 112.77(18) . . ?
C21A C22A S1A 135.59(17) . . ?
C10A C22A S1A 111.57(15) . . ?
C26A C23A C24A 110.0(3) . . ?
C26A C23A C5A 112.2(2) . . ?
C24A C23A C5A 109.3(2) . . ?
C26A C23A C25A 108.1(3) . . ?
C24A C23A C25A 108.9(2) . . ?
C5A C23A C25A 108.1(2) . . ?
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 H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C30A C27A C29A 109.5(2) . . ?
C30A C27A C16A 111.41(19) . . ?
C29A C27A C16A 108.08(19) . . ?
C30A C27A C28A 107.9(2) . . ?
C29A C27A C28A 108.5(2) . . ?
C16A C27A C28A 111.4(2) . . ?
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 H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C32A C31A C2A 176.5(2) . . ?
C31A C32A Si1A 177.1(2) . . ?
C35A C33A C34A 110.8(2) . . ?
C35A C33A Si1A 111.58(16) . . ?
C34A C33A Si1A 113.75(18) . . ?
C35A C33A H33A 106.7 . . ?
C34A C33A H33A 106.7 . . ?
Si1A C33A H33A 106.7 . . ?
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 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C37A C36A C38A 110.0(2) . . ?
C37A C36A Si1A 114.09(18) . . ?
C38A C36A Si1A 112.25(19) . . ?
C37A C36A H36A 106.7 . . ?
C38A C36A H36A 106.7 . . ?
Si1A C36A H36A 106.7 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C36A C38A H38A 109.5 . . ?
C36A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C36A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C40A C39A C41A 110.1(2) . . ?
C40A C39A Si1A 111.23(18) . . ?
C41A C39A Si1A 112.20(18) . . ?
C40A C39A H39A 107.7 . . ?
C41A C39A H39A 107.7 . . ?
Si1A C39A H39A 107.7 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39A C41A H41A 109.5 . . ?
C39A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C39A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C43A C42A C19A 170.9(2) . . ?
C42A C43A Si2A 172.5(2) . . ?
C45A C44A C46A 110.6(2) . . ?
C45A C44A Si2A 111.90(18) . . ?
C46A C44A Si2A 115.56(18) . . ?
C45A C44A H44A 106.0 . . ?
C46A C44A H44A 106.0 . . ?
Si2A C44A H44A 106.0 . . ?
C44A C45A H45A 109.5 . . ?
C44A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C44A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C44A C46A H46A 109.5 . . ?
C44A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C44A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C48A C47A C49A 111.3(3) . . ?
C48A C47A Si2A 112.12(19) . . ?
C49A C47A Si2A 114.0(2) . . ?
C48A C47A H47A 106.3 . . ?
C49A C47A H47A 106.3 . . ?
Si2A C47A H47A 106.3 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C47A C49A H49A 109.5 . . ?
C47A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C47A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C52A C50A C51A 110.2(2) . . ?
C52A C50A Si2A 109.70(19) . . ?
C51A C50A Si2A 113.09(19) . . ?
C52A C50A H50A 107.9 . . ?
C51A C50A H50A 107.9 . . ?
Si2A C50A H50A 107.9 . . ?
C50A C51A H51A 109.5 . . ?
C50A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C50A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C50A C52A H52A 109.5 . . ?
C50A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C50A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C50B Si2B C43B 108.9(2) . . ?
C44' Si2B C43B 112.1(3) . . ?
C50B Si2B C47B 115.5(2) . . ?
C44' Si2B C47B 121.9(4) . . ?
C43B Si2B C47B 108.61(12) . . ?
C50B Si2B C44B 113.9(2) . . ?
C43B Si2B C44B 105.41(13) . . ?
C47B Si2B C44B 104.00(14) . . ?
C44' Si2B C50' 100.6(6) . . ?
C43B Si2B C50' 103.3(4) . . ?
C47B Si2B C50' 108.5(5) . . ?
C22B S1B C1B 91.03(10) . . ?
C21B S2B C20B 90.99(10) . . ?
C9B S3B C8B 102.04(10) . . ?
C11B S4B C10B 89.56(10) . . ?
C12B S5B C13B 101.98(10) . . ?
C2B C1B C9B 126.0(2) . . ?
C2B C1B S1B 122.54(16) . . ?
C9B C1B S1B 111.42(15) . . ?
C1B C2B C31B 119.87(19) . . ?
C1B C2B C3B 120.53(19) . . ?
C31B C2B C3B 119.57(18) . . ?
C8B C3B C4B 117.6(2) . . ?
C8B C3B C2B 123.12(19) . . ?
C4B C3B C2B 119.29(19) . . ?
C5B C4B C3B 122.8(2) . . ?
C5B C4B H4B 118.6 . . ?
C3B C4B H4B 118.6 . . ?
C7B C6B C5B 121.0(2) . . ?
C7B C6B H6B 119.5 . . ?
C5B C6B H6B 119.5 . . ?
C6B C7B C8B 120.8(2) . . ?
C6B C7B H7B 119.6 . . ?
C8B C7B H7B 119.6 . . ?
C7B C8B C3B 120.2(2) . . ?
C7B C8B S3B 115.56(17) . . ?
C3B C8B S3B 124.16(17) . . ?
C10B C9B C1B 112.04(19) . . ?
C10B C9B S3B 124.83(16) . . ?
C1B C9B S3B 123.03(16) . . ?
C9B C10B C22B 114.72(18) . . ?
C9B C10B S4B 132.74(17) . . ?
C22B C10B S4B 112.55(15) . . ?
C12B C11B C21B 114.32(18) . . ?
C12B C11B S4B 133.18(16) . . ?
C21B C11B S4B 112.49(15) . . ?
C11B C12B C20B 112.26(17) . . ?
C11B C12B S5B 124.97(16) . . ?
C20B C12B S5B 122.72(15) . . ?
C14B C13B C18B 120.49(19) . . ?
C14B C13B S5B 114.61(16) . . ?
C18B C13B S5B 124.89(15) . . ?
C15B C14B C13B 120.21(19) . . ?
C15B C14B H14B 119.9 . . ?
C13B C14B H14B 119.9 . . ?
C14B C15B C16B 121.45(19) . . ?
C14B C15B H15B 119.3 . . ?
C16B C15B H15B 119.3 . . ?
C17B C16B C15B 117.52(19) . . ?
C17B C16B C27B 121.94(19) . . ?
C15B C16B C27B 120.39(18) . . ?
C16B C17B C18B 122.9(2) . . ?
C16B C17B H17B 118.5 . . ?
C18B C17B H17B 118.5 . . ?
C13B C18B C17B 117.37(18) . . ?
C13B C18B C19B 122.40(18) . . ?
C17B C18B C19B 120.22(18) . . ?
C20B C19B C42B 118.16(18) . . ?
C20B C19B C18B 120.55(18) . . ?
C42B C19B C18B 121.29(19) . . ?
C19B C20B C12B 126.80(18) . . ?
C19B C20B S2B 121.95(16) . . ?
C12B C20B S2B 111.25(14) . . ?
C22B C21B C11B 112.77(19) . . ?
C22B C21B S2B 136.06(16) . . ?
C11B C21B S2B 111.17(15) . . ?
C21B C22B C10B 112.64(18) . . ?
C21B C22B S1B 136.58(17) . . ?
C10B C22B S1B 110.77(15) . . ?
C4B C5B C6B 117.6(2) . . ?
C4B C5B C23' 120.8(4) . . ?
C6B C5B C23' 120.6(4) . . ?
C4B C5B C23B 120.5(3) . . ?
C6B C5B C23B 121.7(3) . . ?
C26B C23B C24B 108.1(5) . . ?
C26B C23B C25B 109.2(4) . . ?
C24B C23B C25B 107.8(4) . . ?
C26B C23B C5B 109.2(3) . . ?
C24B C23B C5B 113.0(3) . . ?
C25B C23B C5B 109.6(4) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C26' C23' C24' 109.4(6) . . ?
C26' C23' C25' 110.0(6) . . ?
C24' C23' C25' 109.6(6) . . ?
C26' C23' C5B 110.6(5) . . ?
C24' C23' C5B 111.8(5) . . ?
C25' C23' C5B 105.4(5) . . ?
C23' C24' H24G 109.5 . . ?
C23' C24' H24H 109.5 . . ?
H24G C24' H24H 109.5 . . ?
C23' C24' H24I 109.5 . . ?
H24G C24' H24I 109.5 . . ?
H24H C24' H24I 109.5 . . ?
C23' C25' H25G 109.5 . . ?
C23' C25' H25H 109.5 . . ?
H25G C25' H25H 109.5 . . ?
C23' C25' H25I 109.5 . . ?
H25G C25' H25I 109.5 . . ?
H25H C25' H25I 109.5 . . ?
C23' C26' H26G 109.5 . . ?
C23' C26' H26H 109.5 . . ?
H26G C26' H26H 109.5 . . ?
C23' C26' H26I 109.5 . . ?
H26G C26' H26I 109.5 . . ?
H26H C26' H26I 109.5 . . ?
C30B C27B C28B 109.5(2) . . ?
C30B C27B C29B 107.7(2) . . ?
C28B C27B C29B 108.9(2) . . ?
C30B C27B C16B 111.52(17) . . ?
C28B C27B C16B 107.96(18) . . ?
C29B C27B C16B 111.2(2) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C32B C31B C2B 178.4(2) . . ?
C31B C32B Si1B 175.9(2) . . ?
C34B C33B C35B 111.4(3) . . ?
C34B C33B Si1B 114.9(2) . . ?
C35B C33B Si1B 111.3(2) . . ?
C34B C33B H33B 106.2 . . ?
C35B C33B H33B 106.2 . . ?
Si1B C33B H33B 106.2 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C37B C36B C38B 109.4(2) . . ?
C37B C36B Si1B 111.4(2) . . ?
C38B C36B Si1B 111.57(19) . . ?
C37B C36B H36B 108.1 . . ?
C38B C36B H36B 108.1 . . ?
Si1B C36B H36B 108.1 . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C36B C38B H38D 109.5 . . ?
C36B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C36B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C32B Si1B C36B 106.04(11) . . ?
C32B Si1B C33B 104.23(11) . . ?
C36B Si1B C33B 112.06(13) . . ?
C32B Si1B C39' 103.5(3) . . ?
C36B Si1B C39' 124.7(4) . . ?
C33B Si1B C39' 104.3(4) . . ?
C32B Si1B C39B 109.36(15) . . ?
C36B Si1B C39B 107.20(15) . . ?
C33B Si1B C39B 117.37(15) . . ?
C40B C39B C41B 108.3(4) . . ?
C40B C39B Si1B 113.2(3) . . ?
C41B C39B Si1B 111.6(3) . . ?
C40B C39B H39B 107.9 . . ?
C41B C39B H39B 107.9 . . ?
Si1B C39B H39B 107.9 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39B C41B H41D 109.5 . . ?
C39B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C39B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40' C39' C41' 111.4(7) . . ?
C40' C39' Si1B 114.5(6) . . ?
C41' C39' Si1B 112.3(6) . . ?
C40' C39' H39' 105.9 . . ?
C41' C39' H39' 105.9 . . ?
Si1B C39' H39' 105.9 . . ?
C39' C40' H40G 109.5 . . ?
C39' C40' H40H 109.5 . . ?
H40G C40' H40H 109.5 . . ?
C39' C40' H40I 109.5 . . ?
H40G C40' H40I 109.5 . . ?
H40H C40' H40I 109.5 . . ?
C39' C41' H41G 109.5 . . ?
C39' C41' H41H 109.5 . . ?
H41G C41' H41H 109.5 . . ?
C39' C41' H41I 109.5 . . ?
H41G C41' H41I 109.5 . . ?
H41H C41' H41I 109.5 . . ?
C43B C42B C19B 173.7(2) . . ?
C42B C43B Si2B 177.4(2) . . ?
C45B C44B C46B 116.3(4) . . ?
C45B C44B Si2B 114.3(4) . . ?
C46B C44B Si2B 112.8(3) . . ?
C45B C44B H44B 103.8 . . ?
C46B C44B H44B 103.8 . . ?
Si2B C44B H44B 103.8 . . ?
C44B C45B H45D 109.5 . . ?
C44B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C44B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C44B C46B H46D 109.5 . . ?
C44B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C44B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45' C44' C46' 114.9(7) . . ?
C45' C44' Si2B 130.8(7) . . ?
C46' C44' Si2B 111.0(8) . . ?
C45' C44' H44' 95.9 . . ?
C46' C44' H44' 95.9 . . ?
Si2B C44' H44' 95.9 . . ?
C44' C45' H45G 109.5 . . ?
C44' C45' H45H 109.5 . . ?
H45G C45' H45H 109.5 . . ?
C44' C45' H45I 109.5 . . ?
H45G C45' H45I 109.5 . . ?
H45H C45' H45I 109.5 . . ?
C44' C46' H46G 109.5 . . ?
C44' C46' H46H 109.5 . . ?
H46G C46' H46H 109.5 . . ?
C44' C46' H46I 109.5 . . ?
H46G C46' H46I 109.5 . . ?
H46H C46' H46I 109.5 . . ?
C49B C47B C48B 109.7(3) . . ?
C49B C47B Si2B 114.90(19) . . ?
C48B C47B Si2B 110.8(2) . . ?
C49B C47B H47B 107.0 . . ?
C48B C47B H47B 107.0 . . ?
Si2B C47B H47B 107.0 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C47B C49B H49G 109.5 . . ?
C47B C49B H49H 109.5 . . ?
H49G C49B H49H 109.5 . . ?
C47B C49B H49I 109.5 . . ?
H49G C49B H49I 109.5 . . ?
H49H C49B H49I 109.5 . . ?
C52B C50B C51B 108.9(4) . . ?
C52B C50B Si2B 113.2(5) . . ?
C51B C50B Si2B 114.7(5) . . ?
C52B C50B H50B 106.5 . . ?
C51B C50B H50B 106.5 . . ?
Si2B C50B H50B 106.5 . . ?
C50B C51B H51D 109.5 . . ?
C50B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C50B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C50B C52B H52D 109.5 . . ?
C50B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C50B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C52' C50' C51' 108.2(7) . . ?
C52' C50' Si2B 116.7(12) . . ?
C51' C50' Si2B 111.4(12) . . ?
C52' C50' H50' 106.7 . . ?
C51' C50' H50' 106.7 . . ?
Si2B C50' H50' 106.7 . . ?
C50' C51' H51G 109.5 . . ?
C50' C51' H51H 109.5 . . ?
H51G C51' H51H 109.5 . . ?
C50' C51' H51I 109.5 . . ?
H51G C51' H51I 109.5 . . ?
H51H C51' H51I 109.5 . . ?
C50' C52' H52G 109.5 . . ?
C50' C52' H52H 109.5 . . ?
H52G C52' H52H 109.5 . . ?
C50' C52' H52I 109.5 . . ?
H52G C52' H52I 109.5 . . ?
H52H C52' H52I 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
C22A S1A C1A C2A 178.54(18) . . . . ?
C22A S1A C1A C9A -1.58(16) . . . . ?
C9A C1A C2A C31A 178.5(2) . . . . ?
S1A C1A C2A C31A -1.6(3) . . . . ?
C9A C1A C2A C3A -3.1(3) . . . . ?
S1A C1A C2A C3A 176.72(15) . . . . ?
C1A C2A C3A C8A -1.1(3) . . . . ?
C31A C2A C3A C8A 177.2(2) . . . . ?
C1A C2A C3A C4A 178.9(2) . . . . ?
C31A C2A C3A C4A -2.8(3) . . . . ?
C8A C3A C4A C5A -0.7(3) . . . . ?
C2A C3A C4A C5A 179.3(2) . . . . ?
C3A C4A C5A C6A -1.8(3) . . . . ?
C3A C4A C5A C23A 177.0(2) . . . . ?
C4A C5A C6A C7A 2.3(4) . . . . ?
C23A C5A C6A C7A -176.4(2) . . . . ?
C5A C6A C7A C8A -0.4(4) . . . . ?
C6A C7A C8A C3A -2.2(4) . . . . ?
C6A C7A C8A S3A 176.2(2) . . . . ?
C4A C3A C8A C7A 2.7(3) . . . . ?
C2A C3A C8A C7A -177.3(2) . . . . ?
C4A C3A C8A S3A -175.51(16) . . . . ?
C2A C3A C8A S3A 4.5(3) . . . . ?
C9A S3A C8A C7A 178.24(18) . . . . ?
C9A S3A C8A C3A -3.5(2) . . . . ?
C2A C1A C9A C10A -177.7(2) . . . . ?
S1A C1A C9A C10A 2.5(2) . . . . ?
C2A C1A C9A S3A 3.6(3) . . . . ?
S1A C1A C9A S3A -176.25(11) . . . . ?
C8A S3A C9A C10A -178.88(18) . . . . ?
C8A S3A C9A C1A -0.3(2) . . . . ?
C1A C9A C10A C22A -2.3(3) . . . . ?
S3A C9A C10A C22A 176.42(15) . . . . ?
C1A C9A C10A S4A -179.91(16) . . . . ?
S3A C9A C10A S4A -1.2(3) . . . . ?
C11A S4A C10A C9A 177.1(2) . . . . ?
C11A S4A C10A C22A -0.60(16) . . . . ?
C10A S4A C11A C12A -177.7(2) . . . . ?
C10A S4A C11A C21A -0.54(15) . . . . ?
C21A C11A C12A C20A -2.5(2) . . . . ?
S4A C11A C12A C20A 174.58(16) . . . . ?
C21A C11A C12A S5A 177.21(15) . . . . ?
S4A C11A C12A S5A -5.7(3) . . . . ?
C13A S5A C12A C11A 175.66(17) . . . . ?
C13A S5A C12A C20A -4.63(18) . . . . ?
C12A S5A C13A C14A -178.12(15) . . . . ?
C12A S5A C13A C18A 3.19(19) . . . . ?
C18A C13A C14A C15A -0.9(3) . . . . ?
S5A C13A C14A C15A -179.69(16) . . . . ?
C13A C14A C15A C16A -0.3(3) . . . . ?
C14A C15A C16A C17A 1.1(3) . . . . ?
C14A C15A C16A C27A -174.67(19) . . . . ?
C15A C16A C17A C18A -0.7(3) . . . . ?
C27A C16A C17A C18A 175.12(19) . . . . ?
C16A C17A C18A C13A -0.5(3) . . . . ?
C16A C17A C18A C19A 179.71(19) . . . . ?
C14A C13A C18A C17A 1.3(3) . . . . ?
S5A C13A C18A C17A 179.94(15) . . . . ?
C14A C13A C18A C19A -178.92(18) . . . . ?
S5A C13A C18A C19A -0.3(3) . . . . ?
C17A C18A C19A C20A 177.82(19) . . . . ?
C13A C18A C19A C20A -1.9(3) . . . . ?
C17A C18A C19A C42A -2.8(3) . . . . ?
C13A C18A C19A C42A 177.45(19) . . . . ?
C42A C19A C20A C12A -179.21(19) . . . . ?
C18A C19A C20A C12A 0.2(3) . . . . ?
C42A C19A C20A S2A 1.8(3) . . . . ?
C18A C19A C20A S2A -178.73(15) . . . . ?
C11A C12A C20A C19A -176.65(19) . . . . ?
S5A C12A C20A C19A 3.6(3) . . . . ?
C11A C12A C20A S2A 2.4(2) . . . . ?
S5A C12A C20A S2A -177.36(10) . . . . ?
C21A S2A C20A C19A 177.83(17) . . . . ?
C21A S2A C20A C12A -1.26(15) . . . . ?
C12A C11A C21A C22A 179.37(17) . . . . ?
S4A C11A C21A C22A 1.6(2) . . . . ?
C12A C11A C21A S2A 1.6(2) . . . . ?
S4A C11A C21A S2A -176.20(10) . . . . ?
C20A S2A C21A C22A -177.3(2) . . . . ?
C20A S2A C21A C11A -0.13(15) . . . . ?
C11A C21A C22A C10A -2.1(3) . . . . ?
S2A C21A C22A C10A 175.03(17) . . . . ?
C11A C21A C22A S1A -178.81(17) . . . . ?
S2A C21A C22A S1A -1.7(4) . . . . ?
C9A C10A C22A C21A -176.49(18) . . . . ?
S4A C10A C22A C21A 1.7(2) . . . . ?
C9A C10A C22A S1A 1.0(2) . . . . ?
S4A C10A C22A S1A 179.19(10) . . . . ?
C1A S1A C22A C21A 177.1(2) . . . . ?
C1A S1A C22A C10A 0.35(16) . . . . ?
C6A C5A C23A C26A -1.5(4) . . . . ?
C4A C5A C23A C26A 179.8(3) . . . . ?
C6A C5A C23A C24A -123.9(3) . . . . ?
C4A C5A C23A C24A 57.4(3) . . . . ?
C6A C5A C23A C25A 117.6(3) . . . . ?
C4A C5A C23A C25A -61.1(3) . . . . ?
C17A C16A C27A C30A 37.3(3) . . . . ?
C15A C16A C27A C30A -147.1(2) . . . . ?
C17A C16A C27A C29A -83.0(3) . . . . ?
C15A C16A C27A C29A 92.6(3) . . . . ?
C17A C16A C27A C28A 157.9(2) . . . . ?
C15A C16A C27A C28A -26.5(3) . . . . ?
C32A Si1A C33A C35A -62.5(2) . . . . ?
C39A Si1A C33A C35A -178.18(17) . . . . ?
C36A Si1A C33A C35A 55.8(2) . . . . ?
C32A Si1A C33A C34A 171.28(18) . . . . ?
C39A Si1A C33A C34A 55.6(2) . . . . ?
C36A Si1A C33A C34A -70.5(2) . . . . ?
C32A Si1A C36A C37A -32.3(2) . . . . ?
C39A Si1A C36A C37A 86.4(2) . . . . ?
C33A Si1A C36A C37A -148.3(2) . . . . ?
C32A Si1A C36A C38A -158.30(18) . . . . ?
C39A Si1A C36A C38A -39.6(2) . . . . ?
C33A Si1A C36A C38A 85.7(2) . . . . ?
C32A Si1A C39A C40A -65.6(2) . . . . ?
C36A Si1A C39A C40A 174.83(18) . . . . ?
C33A Si1A C39A C40A 48.8(2) . . . . ?
C32A Si1A C39A C41A 58.3(2) . . . . ?
C36A Si1A C39A C41A -61.3(2) . . . . ?
C33A Si1A C39A C41A 172.72(18) . . . . ?
C43A Si2A C44A C45A 173.0(2) . . . . ?
C47A Si2A C44A C45A -69.5(2) . . . . ?
C50A Si2A C44A C45A 57.1(2) . . . . ?
C43A Si2A C44A C46A 45.3(2) . . . . ?
C47A Si2A C44A C46A 162.8(2) . . . . ?
C50A Si2A C44A C46A -70.6(2) . . . . ?
C43A Si2A C47A C48A 81.9(3) . . . . ?
C50A Si2A C47A C48A -164.5(2) . . . . ?
C44A Si2A C47A C48A -35.4(3) . . . . ?
C43A Si2A C47A C49A -150.49(19) . . . . ?
C50A Si2A C47A C49A -36.9(2) . . . . ?
C44A Si2A C47A C49A 92.2(2) . . . . ?
C43A Si2A C50A C52A 48.9(2) . . . . ?
C47A Si2A C50A C52A -66.9(2) . . . . ?
C44A Si2A C50A C52A 166.45(19) . . . . ?
C43A Si2A C50A C51A -74.6(2) . . . . ?
C47A Si2A C50A C51A 169.73(18) . . . . ?
C44A Si2A C50A C51A 43.0(2) . . . . ?
C22B S1B C1B C2B -177.96(18) . . . . ?
C22B S1B C1B C9B -0.09(16) . . . . ?
C9B C1B C2B C31B 179.3(2) . . . . ?
S1B C1B C2B C31B -3.1(3) . . . . ?
C9B C1B C2B C3B -2.9(3) . . . . ?
S1B C1B C2B C3B 174.67(15) . . . . ?
C1B C2B C3B C8B 4.6(3) . . . . ?
C31B C2B C3B C8B -177.6(2) . . . . ?
C1B C2B C3B C4B -174.5(2) . . . . ?
C31B C2B C3B C4B 3.3(3) . . . . ?
C8B C3B C4B C5B 0.1(3) . . . . ?
C2B C3B C4B C5B 179.3(2) . . . . ?
C5B C6B C7B C8B 0.7(4) . . . . ?
C6B C7B C8B C3B 0.3(4) . . . . ?
C6B C7B C8B S3B 177.72(19) . . . . ?
C4B C3B C8B C7B -0.7(3) . . . . ?
C2B C3B C8B C7B -179.8(2) . . . . ?
C4B C3B C8B S3B -177.85(16) . . . . ?
C2B C3B C8B S3B 3.0(3) . . . . ?
C9B S3B C8B C7B 173.06(18) . . . . ?
C9B S3B C8B C3B -9.6(2) . . . . ?
C2B C1B C9B C10B 177.1(2) . . . . ?
S1B C1B C9B C10B -0.6(2) . . . . ?
C2B C1B C9B S3B -6.4(3) . . . . ?
S1B C1B C9B S3B 175.85(12) . . . . ?
C8B S3B C9B C10B -172.85(18) . . . . ?
C8B S3B C9B C1B 11.1(2) . . . . ?
C1B C9B C10B C22B 1.3(3) . . . . ?
S3B C9B C10B C22B -175.15(15) . . . . ?
C1B C9B C10B S4B -178.40(16) . . . . ?
S3B C9B C10B S4B 5.2(3) . . . . ?
C11B S4B C10B C9B -179.4(2) . . . . ?
C11B S4B C10B C22B 0.90(16) . . . . ?
C10B S4B C11B C12B 180.0(2) . . . . ?
C10B S4B C11B C21B -0.94(15) . . . . ?
C21B C11B C12B C20B -0.9(2) . . . . ?
S4B C11B C12B C20B 178.15(16) . . . . ?
C21B C11B C12B S5B 176.52(14) . . . . ?
S4B C11B C12B S5B -4.4(3) . . . . ?
C13B S5B C12B C11B 174.85(17) . . . . ?
C13B S5B C12B C20B -7.95(18) . . . . ?
C12B S5B C13B C14B -175.12(15) . . . . ?
C12B S5B C13B C18B 6.43(19) . . . . ?
C18B C13B C14B C15B -2.0(3) . . . . ?
S5B C13B C14B C15B 179.47(16) . . . . ?
C13B C14B C15B C16B 0.7(3) . . . . ?
C14B C15B C16B C17B 0.8(3) . . . . ?
C14B C15B C16B C27B -174.86(19) . . . . ?
C15B C16B C17B C18B -1.0(3) . . . . ?
C27B C16B C17B C18B 174.54(19) . . . . ?
C14B C13B C18B C17B 1.7(3) . . . . ?
S5B C13B C18B C17B -179.91(15) . . . . ?
C14B C13B C18B C19B -178.97(19) . . . . ?
S5B C13B C18B C19B -0.6(3) . . . . ?
C16B C17B C18B C13B -0.2(3) . . . . ?
C16B C17B C18B C19B -179.53(19) . . . . ?
C13B C18B C19B C20B -5.4(3) . . . . ?
C17B C18B C19B C20B 173.92(19) . . . . ?
C13B C18B C19B C42B 174.46(19) . . . . ?
C17B C18B C19B C42B -6.3(3) . . . . ?
C42B C19B C20B C12B -176.16(19) . . . . ?
C18B C19B C20B C12B 3.7(3) . . . . ?
C42B C19B C20B S2B 4.0(3) . . . . ?
C18B C19B C20B S2B -176.15(15) . . . . ?
C11B C12B C20B C19B -178.48(19) . . . . ?
S5B C12B C20B C19B 4.0(3) . . . . ?
C11B C12B C20B S2B 1.4(2) . . . . ?
S5B C12B C20B S2B -176.15(11) . . . . ?
C21B S2B C20B C19B 178.73(18) . . . . ?
C21B S2B C20B C12B -1.12(15) . . . . ?
C12B C11B C21B C22B -179.97(17) . . . . ?
S4B C11B C21B C22B 0.8(2) . . . . ?
C12B C11B C21B S2B 0.1(2) . . . . ?
S4B C11B C21B S2B -179.20(10) . . . . ?
C20B S2B C21B C22B -179.3(2) . . . . ?
C20B S2B C21B C11B 0.61(15) . . . . ?
C11B C21B C22B C10B -0.1(2) . . . . ?
S2B C21B C22B C10B 179.88(17) . . . . ?
C11B C21B C22B S1B -178.79(17) . . . . ?
S2B C21B C22B S1B 1.2(4) . . . . ?
C9B C10B C22B C21B 179.63(18) . . . . ?
S4B C10B C22B C21B -0.6(2) . . . . ?
C9B C10B C22B S1B -1.3(2) . . . . ?
S4B C10B C22B S1B 178.41(10) . . . . ?
C1B S1B C22B C21B 179.5(2) . . . . ?
C1B S1B C22B C10B 0.77(15) . . . . ?
C3B C4B C5B C6B 0.9(3) . . . . ?
C3B C4B C5B C23' 169.4(4) . . . . ?
C3B C4B C5B C23B -173.7(3) . . . . ?
C7B C6B C5B C4B -1.2(4) . . . . ?
C7B C6B C5B C23' -169.8(4) . . . . ?
C7B C6B C5B C23B 173.2(3) . . . . ?
C4B C5B C23B C26B -135.9(4) . . . . ?
C6B C5B C23B C26B 49.8(6) . . . . ?
C4B C5B C23B C24B -15.6(6) . . . . ?
C6B C5B C23B C24B 170.1(4) . . . . ?
C4B C5B C23B C25B 104.6(4) . . . . ?
C6B C5B C23B C25B -69.7(4) . . . . ?
C4B C5B C23' C26' 176.9(5) . . . . ?
C6B C5B C23' C26' -14.9(8) . . . . ?
C4B C5B C23' C24' -60.9(7) . . . . ?
C6B C5B C23' C24' 107.3(6) . . . . ?
C4B C5B C23' C25' 58.1(6) . . . . ?
C6B C5B C23' C25' -133.7(5) . . . . ?
C17B C16B C27B C30B 32.3(3) . . . . ?
C15B C16B C27B C30B -152.3(2) . . . . ?
C17B C16B C27B C28B -88.0(2) . . . . ?
C15B C16B C27B C28B 87.4(2) . . . . ?
C17B C16B C27B C29B 152.5(2) . . . . ?
C15B C16B C27B C29B -32.0(3) . . . . ?
C37B C36B Si1B C32B 63.8(2) . . . . ?
C38B C36B Si1B C32B -58.8(2) . . . . ?
C37B C36B Si1B C33B -49.3(2) . . . . ?
C38B C36B Si1B C33B -171.87(18) . . . . ?
C37B C36B Si1B C39' -176.5(4) . . . . ?
C38B C36B Si1B C39' 60.9(4) . . . . ?
C37B C36B Si1B C39B -179.4(2) . . . . ?
C38B C36B Si1B C39B 58.0(2) . . . . ?
C34B C33B Si1B C32B -163.2(2) . . . . ?
C35B C33B Si1B C32B 69.1(2) . . . . ?
C34B C33B Si1B C36B -48.9(3) . . . . ?
C35B C33B Si1B C36B -176.69(18) . . . . ?
C34B C33B Si1B C39' 88.6(4) . . . . ?
C35B C33B Si1B C39' -39.2(4) . . . . ?
C34B C33B Si1B C39B 75.7(3) . . . . ?
C35B C33B Si1B C39B -52.0(3) . . . . ?
C32B Si1B C39' C40' 175.0(8) . . . . ?
C36B Si1B C39' C40' 54.2(10) . . . . ?
C33B Si1B C39' C40' -76.2(9) . . . . ?
C32B Si1B C39' C41' 46.6(8) . . . . ?
C36B Si1B C39' C41' -74.2(8) . . . . ?
C33B Si1B C39' C41' 155.4(7) . . . . ?
C43B Si2B C44' C45' -0.7(14) . . . . ?
C47B Si2B C44' C45' -131.9(11) . . . . ?
C50' Si2B C44' C45' 108.4(13) . . . . ?
C43B Si2B C44' C46' 157.4(8) . . . . ?
C47B Si2B C44' C46' 26.3(11) . . . . ?
C50' Si2B C44' C46' -93.4(10) . . . . ?
C50B Si2B C47B C49B -53.6(3) . . . . ?
C44' Si2B C47B C49B -158.5(5) . . . . ?
C43B Si2B C47B C49B 69.0(2) . . . . ?
C44B Si2B C47B C49B -179.1(2) . . . . ?
C50' Si2B C47B C49B -42.6(4) . . . . ?
C50B Si2B C47B C48B -178.7(3) . . . . ?
C44' Si2B C47B C48B 76.4(5) . . . . ?
C43B Si2B C47B C48B -56.1(2) . . . . ?
C44B Si2B C47B C48B 55.8(2) . . . . ?
C50' Si2B C47B C48B -167.8(4) . . . . ?
C43B Si2B C50B C52B -41.8(5) . . . . ?
C47B Si2B C50B C52B 80.6(4) . . . . ?
C44B Si2B C50B C52B -159.1(4) . . . . ?
C43B Si2B C50B C51B -167.6(5) . . . . ?
C47B Si2B C50B C51B -45.2(6) . . . . ?
C44B Si2B C50B C51B 75.1(5) . . . . ?

_refine_diff_density_max         0.562
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.068

_shelxl_version_number           2014/6



_chemical_properties_physical    
'Air-sensitive, Oxygen-sensitive, Light-sensitive, Photo-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_F294
_audit_block_doi                 10.5517/cc1jn1mv
_database_code_depnum_ccdc_archive 'CCDC 1419447'
_audit_update_record             
;
2015-08-18 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        BDTh-TIPS
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H68 S4 Si2'
_chemical_formula_weight         901.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.9436(2)
_cell_length_b                   21.6735(6)
_cell_length_c                   33.9795(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.3960(10)
_cell_angle_gamma                90
_cell_volume                     5098.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      68.43

_exptl_crystal_description       Needle
_exptl_crystal_colour            Dark_Green
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    2.410
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6226
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Sealed Microfocusing Source'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25307
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.420
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8924
_reflns_number_gt                6962
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²+3.6066P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8924
_refine_ls_number_parameters     802
_refine_ls_number_restraints     372
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.044
_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 0.72008(11) 0.53853(4) 0.77898(2) 0.0376(2) Uani 1 1 d . . . . .
S1 S 0.41006(9) 0.68004(4) 0.96591(2) 0.03616(18) Uani 1 1 d . . . . .
S2 S 0.52025(9) 0.50823(4) 0.90887(2) 0.03237(17) Uani 1 1 d . . . . .
S3 S 0.43051(8) 0.85177(3) 0.42543(2) 0.02255(14) Uani 1 1 d . . . . .
S4 S 0.41860(9) 0.88360(3) 0.55005(2) 0.02253(14) Uani 1 1 d . . . . .
C1 C 0.3910(4) 0.71907(15) 0.92038(8) 0.0357(7) Uani 1 1 d . . . . .
C2 C 0.3517(4) 0.78169(16) 0.92182(10) 0.0423(8) Uani 1 1 d . . . . .
H2 H 0.3380 0.8008 0.9466 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3323(4) 0.81672(15) 0.88780(10) 0.0428(7) Uani 1 1 d . . . . .
H3 H 0.3062 0.8596 0.8897 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3501(4) 0.79054(15) 0.85078(9) 0.0386(7) Uani 1 1 d . . . . .
C5 C 0.3930(4) 0.72813(14) 0.84988(8) 0.0340(6) Uani 1 1 d . . . . .
H5 H 0.4076 0.7094 0.8250 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4160(4) 0.69121(14) 0.88376(8) 0.0317(6) Uani 1 1 d . . . . .
C7 C 0.4635(4) 0.62614(14) 0.88023(8) 0.0313(6) Uani 1 1 d . . . . .
C8 C 0.4688(3) 0.58688(14) 0.91249(8) 0.0304(6) Uani 1 1 d . . . . .
C9 C 0.4450(3) 0.60412(14) 0.95200(8) 0.0306(6) Uani 1 1 d . . . . .
C10 C 0.4684(3) 0.55524(14) 0.97857(8) 0.0308(6) Uani 1 1 d . . . . .
C11 C 0.4566(3) 0.55576(15) 1.02018(7) 0.0308(6) Uani 1 1 d . . . . .
H11 H 0.4280 0.5926 1.0337 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4877(3) 0.50164(15) 1.04007(7) 0.0316(6) Uani 1 1 d . . . . .
C13 C 0.3140(5) 0.82686(15) 0.81216(11) 0.0454(8) Uani 1 1 d . . . . .
C17 C 0.5217(4) 0.60156(13) 0.84414(8) 0.0306(6) Uani 1 1 d . . . . .
C18 C 0.5848(4) 0.57750(13) 0.81570(8) 0.0317(6) Uani 1 1 d . . . . .
C55 C 0.3892(3) 0.77215(11) 0.43167(7) 0.0230(5) Uani 1 1 d . . . . .
C56 C 0.3742(4) 0.73710(12) 0.39717(8) 0.0278(6) Uani 1 1 d . . . . .
H56 H 0.3835 0.7567 0.3724 0.033 Uiso 1 1 calc R U . . .
C57 C 0.3459(4) 0.67382(12) 0.39881(8) 0.0297(6) Uani 1 1 d . . . . .
H57 H 0.3347 0.6506 0.3750 0.036 Uiso 1 1 calc R U . . .
C58 C 0.3335(4) 0.64360(12) 0.43482(8) 0.0298(6) Uani 1 1 d . . . . .
C59 C 0.3426(4) 0.67956(12) 0.46861(8) 0.0288(6) Uani 1 1 d . . . . .
H59 H 0.3307 0.6598 0.4933 0.035 Uiso 1 1 calc R U . . .
C60 C 0.3686(3) 0.74377(12) 0.46814(7) 0.0238(5) Uani 1 1 d . . . . .
C61 C 0.3678(3) 0.77850(11) 0.50479(7) 0.0237(5) Uani 1 1 d . . . . .
C62 C 0.4095(3) 0.84081(11) 0.50622(7) 0.0213(5) Uani 1 1 d . . . . .
C63 C 0.4436(3) 0.87887(11) 0.47361(7) 0.0210(5) Uani 1 1 d . . . . .
C64 C 0.4750(3) 0.94093(11) 0.48358(7) 0.0198(5) Uani 1 1 d . . . . .
C65 C 0.5115(3) 0.99110(11) 0.45832(7) 0.0207(5) Uani 1 1 d . . . . .
H65 H 0.5195 0.9852 0.4308 0.025 Uiso 1 1 calc R U . . .
C66 C 0.5346(3) 1.04815(11) 0.47505(7) 0.0207(5) Uani 1 1 d . . . . .
C67 C 0.3181(4) 0.57291(13) 0.43755(8) 0.0341(6) Uani 1 1 d . . . . .
C71 C 0.3037(4) 0.75011(12) 0.53933(8) 0.0278(6) Uani 1 1 d . . . . .
C72 C 0.2321(4) 0.72939(15) 0.56760(9) 0.0390(7) Uani 1 1 d . . . . .
C14 C 0.1480(13) 0.7972(4) 0.7920(3) 0.047(2) Uani 0.5 1 d . . P A 1
H14A H 0.1086 0.8202 0.7679 0.071 Uiso 0.5 1 calc R U P A 1
H14B H 0.0414 0.7966 0.8093 0.071 Uiso 0.5 1 calc R U P A 1
H14C H 0.1816 0.7549 0.7852 0.071 Uiso 0.5 1 calc R U P A 1
C15 C 0.2765(14) 0.8926(4) 0.8250(2) 0.053(2) Uani 0.5 1 d . . P A 1
H15A H 0.2422 0.9181 0.8017 0.080 Uiso 0.5 1 calc R U P A 1
H15B H 0.3931 0.9092 0.8393 0.080 Uiso 0.5 1 calc R U P A 1
H15C H 0.1699 0.8929 0.8423 0.080 Uiso 0.5 1 calc R U P A 1
C16 C 0.5014(12) 0.8216(4) 0.7929(2) 0.055(2) Uani 0.5 1 d . . P A 1
H16A H 0.5257 0.7783 0.7868 0.082 Uiso 0.5 1 calc R U P A 1
H16B H 0.6070 0.8374 0.8109 0.082 Uiso 0.5 1 calc R U P A 1
H16C H 0.4934 0.8458 0.7685 0.082 Uiso 0.5 1 calc R U P A 1
C14A C 0.0908(13) 0.8258(5) 0.7958(3) 0.058(2) Uani 0.5 1 d . . P A 2
H14D H 0.0751 0.8485 0.7708 0.086 Uiso 0.5 1 calc R U P A 2
H14E H 0.0121 0.8451 0.8151 0.086 Uiso 0.5 1 calc R U P A 2
H14F H 0.0490 0.7829 0.7914 0.086 Uiso 0.5 1 calc R U P A 2
C15A C 0.3661(15) 0.8969(4) 0.8122(3) 0.052(2) Uani 0.5 1 d . . P A 2
H15D H 0.3304 0.9144 0.7861 0.079 Uiso 0.5 1 calc R U P A 2
H15E H 0.5053 0.9019 0.8186 0.079 Uiso 0.5 1 calc R U P A 2
H15F H 0.2953 0.9183 0.8320 0.079 Uiso 0.5 1 calc R U P A 2
C16A C 0.4123(15) 0.8005(4) 0.7749(2) 0.063(2) Uani 0.5 1 d . . P A 2
H16D H 0.3587 0.7597 0.7682 0.094 Uiso 0.5 1 calc R U P A 2
H16E H 0.5520 0.7970 0.7812 0.094 Uiso 0.5 1 calc R U P A 2
H16F H 0.3868 0.8285 0.7525 0.094 Uiso 0.5 1 calc R U P A 2
C19 C 0.8832(9) 0.4790(3) 0.7998(2) 0.0442(8) Uani 0.5 1 d . U P B 1
H19 H 0.9845 0.4711 0.7810 0.053 Uiso 0.5 1 calc R U P B 1
C20 C 0.9812(12) 0.4938(4) 0.8396(2) 0.0464(10) Uani 0.5 1 d . U P B 1
H20A H 0.8835 0.5025 0.8582 0.070 Uiso 0.5 1 calc R U P B 1
H20B H 1.0642 0.5300 0.8374 0.070 Uiso 0.5 1 calc R U P B 1
H20C H 1.0598 0.4585 0.8491 0.070 Uiso 0.5 1 calc R U P B 1
C21 C 0.7647(10) 0.4193(3) 0.8038(2) 0.0493(10) Uani 0.5 1 d . U P B 1
H21A H 0.8485 0.3869 0.8157 0.074 Uiso 0.5 1 calc R U P B 1
H21B H 0.7118 0.4059 0.7776 0.074 Uiso 0.5 1 calc R U P B 1
H21C H 0.6586 0.4272 0.8205 0.074 Uiso 0.5 1 calc R U P B 1
C22 C 0.5611(9) 0.5114(3) 0.73561(17) 0.0412(9) Uani 0.5 1 d . U P B 1
H22 H 0.4864 0.4759 0.7456 0.049 Uiso 0.5 1 calc R U P B 1
C23 C 0.6723(10) 0.4848(3) 0.70244(18) 0.0460(10) Uani 0.5 1 d . U P B 1
H23A H 0.5820 0.4644 0.6830 0.069 Uiso 0.5 1 calc R U P B 1
H23B H 0.7672 0.4547 0.7134 0.069 Uiso 0.5 1 calc R U P B 1
H23C H 0.7391 0.5182 0.6896 0.069 Uiso 0.5 1 calc R U P B 1
C24 C 0.4088(10) 0.5575(3) 0.71890(19) 0.0456(10) Uani 0.5 1 d . U P B 1
H24A H 0.4701 0.5882 0.7028 0.068 Uiso 0.5 1 calc R U P B 1
H24B H 0.3504 0.5783 0.7407 0.068 Uiso 0.5 1 calc R U P B 1
H24C H 0.3085 0.5355 0.7026 0.068 Uiso 0.5 1 calc R U P B 1
C25 C 0.8740(9) 0.6091(3) 0.7571(2) 0.0469(10) Uani 0.5 1 d . U P B 1
H25 H 0.9381 0.5978 0.7327 0.056 Uiso 0.5 1 calc R U P B 1
C26 C 1.0297(10) 0.6136(3) 0.7981(2) 0.0437(10) Uani 0.5 1 d . U P B 1
H26A H 1.1562 0.5977 0.7920 0.066 Uiso 0.5 1 calc R U P B 1
H26B H 0.9801 0.5890 0.8192 0.066 Uiso 0.5 1 calc R U P B 1
H26C H 1.0425 0.6567 0.8065 0.066 Uiso 0.5 1 calc R U P B 1
C27 C 0.7614(11) 0.6701(4) 0.7533(2) 0.0564(11) Uani 0.5 1 d . U P B 1
H27A H 0.7467 0.6871 0.7796 0.085 Uiso 0.5 1 calc R U P B 1
H27B H 0.6336 0.6626 0.7399 0.085 Uiso 0.5 1 calc R U P B 1
H27C H 0.8321 0.6996 0.7379 0.085 Uiso 0.5 1 calc R U P B 1
C19A C 0.9727(9) 0.5431(3) 0.79688(19) 0.0425(8) Uani 0.5 1 d . U P B 2
H19A H 1.0341 0.5128 0.7795 0.051 Uiso 0.5 1 calc R U P B 2
C20A C 1.0630(10) 0.6208(4) 0.7778(2) 0.0500(10) Uani 0.5 1 d . U P B 2
H20D H 1.1607 0.6380 0.7971 0.075 Uiso 0.5 1 calc R U P B 2
H20E H 0.9543 0.6496 0.7740 0.075 Uiso 0.5 1 calc R U P B 2
H20F H 1.1199 0.6144 0.7526 0.075 Uiso 0.5 1 calc R U P B 2
C21A C 1.0251(11) 0.5167(4) 0.8380(2) 0.0427(10) Uani 0.5 1 d . U P B 2
H21D H 1.1629 0.5232 0.8452 0.064 Uiso 0.5 1 calc R U P B 2
H21E H 0.9968 0.4724 0.8381 0.064 Uiso 0.5 1 calc R U P B 2
H21F H 0.9491 0.5376 0.8572 0.064 Uiso 0.5 1 calc R U P B 2
C22A C 0.6300(9) 0.4511(3) 0.7901(2) 0.0455(8) Uani 0.5 1 d . U P B 2
H22A H 0.6709 0.4427 0.8184 0.055 Uiso 0.5 1 calc R U P B 2
C23A C 0.7318(10) 0.4037(3) 0.7663(2) 0.0510(11) Uani 0.5 1 d . U P B 2
H23D H 0.6955 0.3621 0.7744 0.076 Uiso 0.5 1 calc R U P B 2
H23E H 0.8719 0.4089 0.7709 0.076 Uiso 0.5 1 calc R U P B 2
H23F H 0.6937 0.4094 0.7381 0.076 Uiso 0.5 1 calc R U P B 2
C24A C 0.4131(9) 0.4444(3) 0.7860(2) 0.0451(12) Uani 0.5 1 d . U P B 2
H24D H 0.3643 0.4562 0.7592 0.068 Uiso 0.5 1 calc R U P B 2
H24E H 0.3559 0.4713 0.8051 0.068 Uiso 0.5 1 calc R U P B 2
H24F H 0.3782 0.4015 0.7909 0.068 Uiso 0.5 1 calc R U P B 2
C25A C 0.6445(10) 0.5597(3) 0.72901(18) 0.0430(8) Uani 0.5 1 d . U P B 2
H25A H 0.5215 0.5375 0.7210 0.052 Uiso 0.5 1 calc R U P B 2
C26A C 0.7960(10) 0.5411(3) 0.70096(18) 0.0471(11) Uani 0.5 1 d . U P B 2
H26D H 0.7507 0.5523 0.6739 0.071 Uiso 0.5 1 calc R U P B 2
H26E H 0.8171 0.4964 0.7025 0.071 Uiso 0.5 1 calc R U P B 2
H26F H 0.9175 0.5626 0.7084 0.071 Uiso 0.5 1 calc R U P B 2
C27A C 0.6068(10) 0.6296(3) 0.7258(2) 0.0468(11) Uani 0.5 1 d . U P B 2
H27D H 0.7287 0.6519 0.7312 0.070 Uiso 0.5 1 calc R U P B 2
H27E H 0.5159 0.6418 0.7451 0.070 Uiso 0.5 1 calc R U P B 2
H27F H 0.5519 0.6395 0.6991 0.070 Uiso 0.5 1 calc R U P B 2
C68 C 0.5163(11) 0.5501(3) 0.4551(2) 0.0394(15) Uani 0.5 1 d . . P C 1
H68A H 0.5472 0.5697 0.4808 0.059 Uiso 0.5 1 calc R U P C 1
H68B H 0.6153 0.5609 0.4372 0.059 Uiso 0.5 1 calc R U P C 1
H68C H 0.5127 0.5052 0.4584 0.059 Uiso 0.5 1 calc R U P C 1
C69 C 0.2836(10) 0.5437(3) 0.39531(19) 0.0373(14) Uani 0.5 1 d . . P C 1
H69A H 0.2718 0.4989 0.3977 0.056 Uiso 0.5 1 calc R U P C 1
H69B H 0.3928 0.5536 0.3798 0.056 Uiso 0.5 1 calc R U P C 1
H69C H 0.1645 0.5605 0.3821 0.056 Uiso 0.5 1 calc R U P C 1
C70 C 0.1565(10) 0.5570(3) 0.4618(2) 0.0370(13) Uani 0.5 1 d . . P C 1
H70A H 0.1493 0.5121 0.4647 0.056 Uiso 0.5 1 calc R U P C 1
H70B H 0.0349 0.5724 0.4489 0.056 Uiso 0.5 1 calc R U P C 1
H70C H 0.1785 0.5761 0.4879 0.056 Uiso 0.5 1 calc R U P C 1
C68A C 0.5099(11) 0.5442(3) 0.4303(3) 0.0506(18) Uani 0.5 1 d . . P C 2
H68D H 0.6104 0.5611 0.4491 0.076 Uiso 0.5 1 calc R U P C 2
H68E H 0.5417 0.5536 0.4033 0.076 Uiso 0.5 1 calc R U P C 2
H68F H 0.5024 0.4994 0.4337 0.076 Uiso 0.5 1 calc R U P C 2
C69A C 0.1607(13) 0.5475(3) 0.4085(2) 0.0524(18) Uani 0.5 1 d . . P C 2
H69D H 0.1610 0.5023 0.4098 0.079 Uiso 0.5 1 calc R U P C 2
H69E H 0.1846 0.5606 0.3817 0.079 Uiso 0.5 1 calc R U P C 2
H69F H 0.0349 0.5631 0.4152 0.079 Uiso 0.5 1 calc R U P C 2
C70A C 0.2673(13) 0.5486(3) 0.4796(2) 0.0522(18) Uani 0.5 1 d . . P C 2
H70D H 0.1448 0.5667 0.4863 0.078 Uiso 0.5 1 calc R U P C 2
H70E H 0.3702 0.5604 0.4995 0.078 Uiso 0.5 1 calc R U P C 2
H70F H 0.2554 0.5035 0.4788 0.078 Uiso 0.5 1 calc R U P C 2
Si2 Si 0.0839(3) 0.69033(10) 0.60150(5) 0.0280(4) Uani 0.5 1 d . . P D 1
C73 C -0.1175(12) 0.6447(4) 0.5738(2) 0.0422(9) Uani 0.5 1 d . U P D 1
H73 H -0.0666 0.6019 0.5707 0.051 Uiso 0.5 1 calc R U P D 1
C74 C -0.1732(10) 0.6685(3) 0.5321(2) 0.0450(11) Uani 0.5 1 d . U P D 1
H74A H -0.2690 0.6408 0.5189 0.068 Uiso 0.5 1 calc R U P D 1
H74B H -0.0581 0.6700 0.5172 0.068 Uiso 0.5 1 calc R U P D 1
H74C H -0.2282 0.7100 0.5337 0.068 Uiso 0.5 1 calc R U P D 1
C75 C -0.2972(9) 0.6384(3) 0.5962(2) 0.0445(10) Uani 0.5 1 d . U P D 1
H75A H -0.3615 0.6786 0.5973 0.067 Uiso 0.5 1 calc R U P D 1
H75B H -0.2606 0.6241 0.6232 0.067 Uiso 0.5 1 calc R U P D 1
H75C H -0.3854 0.6085 0.5828 0.067 Uiso 0.5 1 calc R U P D 1
C76 C 0.2381(10) 0.6361(3) 0.63288(19) 0.0439(8) Uani 0.5 1 d . U P D 1
H76 H 0.3401 0.6619 0.6472 0.053 Uiso 0.5 1 calc R U P D 1
C77 C 0.3428(10) 0.5888(3) 0.6100(2) 0.0488(11) Uani 0.5 1 d . U P D 1
H77A H 0.4222 0.5628 0.6285 0.073 Uiso 0.5 1 calc R U P D 1
H77B H 0.4257 0.6098 0.5922 0.073 Uiso 0.5 1 calc R U P D 1
H77C H 0.2486 0.5631 0.5947 0.073 Uiso 0.5 1 calc R U P D 1
C78 C 0.1263(10) 0.6047(3) 0.6648(2) 0.0500(13) Uani 0.5 1 d . U P D 1
H78A H 0.0257 0.5780 0.6522 0.075 Uiso 0.5 1 calc R U P D 1
H78B H 0.0665 0.6363 0.6805 0.075 Uiso 0.5 1 calc R U P D 1
H78C H 0.2156 0.5799 0.6820 0.075 Uiso 0.5 1 calc R U P D 1
C79 C -0.0138(10) 0.7560(3) 0.63043(19) 0.0417(7) Uani 0.5 1 d . U P D 1
H79 H -0.1120 0.7386 0.6474 0.050 Uiso 0.5 1 calc R U P D 1
C80 C -0.1157(11) 0.8031(4) 0.6026(2) 0.0460(9) Uani 0.5 1 d . U P D 1
H80A H -0.1821 0.8335 0.6181 0.069 Uiso 0.5 1 calc R U P D 1
H80B H -0.2101 0.7819 0.5844 0.069 Uiso 0.5 1 calc R U P D 1
H80C H -0.0202 0.8240 0.5875 0.069 Uiso 0.5 1 calc R U P D 1
C81 C 0.1432(10) 0.7855(3) 0.6572(2) 0.0500(10) Uani 0.5 1 d . U P D 1
H81A H 0.2349 0.8065 0.6412 0.075 Uiso 0.5 1 calc R U P D 1
H81B H 0.2109 0.7536 0.6734 0.075 Uiso 0.5 1 calc R U P D 1
H81C H 0.0858 0.8155 0.6744 0.075 Uiso 0.5 1 calc R U P D 1
Si2A Si 0.0796(3) 0.71716(10) 0.61164(6) 0.0344(4) Uani 0.5 1 d . U P D 2
C73A C -0.0274(9) 0.6383(3) 0.60023(19) 0.0401(7) Uani 0.5 1 d . U P D 2
H73A H -0.1124 0.6274 0.6216 0.048 Uiso 0.5 1 calc R U P D 2
C74A C 0.1302(10) 0.5883(3) 0.5992(2) 0.0462(10) Uani 0.5 1 d . U P D 2
H74D H 0.0694 0.5480 0.5939 0.069 Uiso 0.5 1 calc R U P D 2
H74E H 0.2061 0.5871 0.6247 0.069 Uiso 0.5 1 calc R U P D 2
H74F H 0.2152 0.5980 0.5783 0.069 Uiso 0.5 1 calc R U P D 2
C75A C -0.1538(12) 0.6397(4) 0.5606(2) 0.0433(10) Uani 0.5 1 d . U P D 2
H75D H -0.0732 0.6501 0.5392 0.065 Uiso 0.5 1 calc R U P D 2
H75E H -0.2556 0.6707 0.5621 0.065 Uiso 0.5 1 calc R U P D 2
H75F H -0.2127 0.5990 0.5557 0.065 Uiso 0.5 1 calc R U P D 2
C76A C 0.2461(10) 0.7154(3) 0.65764(18) 0.0429(7) Uani 0.5 1 d . U P D 2
H76A H 0.3311 0.6785 0.6552 0.051 Uiso 0.5 1 calc R U P D 2
C77A C 0.3810(10) 0.7707(3) 0.6625(2) 0.0471(11) Uani 0.5 1 d . U P D 2
H77D H 0.3054 0.8080 0.6670 0.071 Uiso 0.5 1 calc R U P D 2
H77E H 0.4497 0.7759 0.6386 0.071 Uiso 0.5 1 calc R U P D 2
H77F H 0.4746 0.7640 0.6852 0.071 Uiso 0.5 1 calc R U P D 2
C78A C 0.1396(10) 0.7049(3) 0.69488(19) 0.0499(12) Uani 0.5 1 d . U P D 2
H78D H 0.2338 0.7003 0.7177 0.075 Uiso 0.5 1 calc R U P D 2
H78E H 0.0611 0.6674 0.6918 0.075 Uiso 0.5 1 calc R U P D 2
H78F H 0.0558 0.7403 0.6990 0.075 Uiso 0.5 1 calc R U P D 2
C79A C -0.1249(11) 0.7765(3) 0.6094(2) 0.0413(7) Uani 0.5 1 d . U P D 2
H79A H -0.1827 0.7761 0.5815 0.050 Uiso 0.5 1 calc R U P D 2
C80A C -0.0529(10) 0.8427(3) 0.6173(2) 0.0446(9) Uani 0.5 1 d . U P D 2
H80D H -0.1614 0.8715 0.6132 0.067 Uiso 0.5 1 calc R U P D 2
H80E H 0.0456 0.8529 0.5992 0.067 Uiso 0.5 1 calc R U P D 2
H80F H 0.0030 0.8460 0.6446 0.067 Uiso 0.5 1 calc R U P D 2
C81A C -0.2882(10) 0.7603(3) 0.6349(2) 0.0462(9) Uani 0.5 1 d . U P D 2
H81D H -0.2378 0.7579 0.6626 0.069 Uiso 0.5 1 calc R U P D 2
H81E H -0.3439 0.7204 0.6266 0.069 Uiso 0.5 1 calc R U P D 2
H81F H -0.3882 0.7923 0.6320 0.069 Uiso 0.5 1 calc R U P D 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 C25A 1.798(6) . ?
Si1 C19A 1.815(6) . ?
Si1 C19 1.824(7) . ?
Si1 C18 1.825(3) . ?
Si1 C22 1.868(6) . ?
Si1 C25 2.039(7) . ?
Si1 C22A 2.040(7) . ?
S1 C9 1.734(3) . ?
S1 C1 1.759(3) . ?
S2 C8 1.748(3) . ?
S2 C12 1.753(3) 3_667 ?
S3 C63 1.735(2) . ?
S3 C55 1.765(3) . ?
S4 C66 1.750(2) 3_676 ?
S4 C62 1.751(2) . ?
C1 C2 1.386(5) . ?
C1 C6 1.406(4) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 C13 1.534(5) . ?
C5 C6 1.401(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.455(4) . ?
C7 C8 1.386(4) . ?
C7 C17 1.424(4) . ?
C8 C9 1.415(4) . ?
C9 C10 1.393(4) . ?
C10 C11 1.422(4) . ?
C10 C12 1.429(4) 3_667 ?
C11 C12 1.363(4) . ?
C11 H11 0.9500 . ?
C12 C10 1.430(4) 3_667 ?
C12 S2 1.753(3) 3_667 ?
C13 C14 1.445(9) . ?
C13 C16 1.504(9) . ?
C13 C15 1.518(10) . ?
C13 C15A 1.560(8) . ?
C13 C16A 1.589(8) . ?
C13 C14A 1.607(9) . ?
C17 C18 1.209(4) . ?
C55 C56 1.394(4) . ?
C55 C60 1.401(4) . ?
C56 C57 1.387(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.396(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(4) . ?
C58 C67 1.539(4) . ?
C59 C60 1.404(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.455(4) . ?
C61 C62 1.381(3) . ?
C61 C71 1.426(4) . ?
C62 C63 1.416(3) . ?
C63 C64 1.400(3) . ?
C64 C65 1.420(3) . ?
C64 C66 1.432(3) 3_676 ?
C65 C66 1.365(4) . ?
C65 H65 0.9500 . ?
C66 C64 1.432(3) 3_676 ?
C66 S4 1.750(2) 3_676 ?
C67 C70 1.483(7) . ?
C67 C68A 1.507(8) . ?
C67 C69A 1.519(7) . ?
C67 C68 1.539(7) . ?
C67 C69 1.570(7) . ?
C67 C70A 1.587(8) . ?
C71 C72 1.202(4) . ?
C72 Si2 1.812(3) . ?
C72 Si2A 1.917(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C19 C20 1.501(10) . ?
C19 C21 1.544(10) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.527(8) . ?
C22 C24 1.532(9) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.536(10) . ?
C25 C26 1.698(9) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C19A C21A 1.529(10) . ?
C19A C20A 1.927(10) . ?
C19A H19A 1.0000 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A C24A 1.509(9) . ?
C22A C23A 1.517(10) . ?
C22A H22A 1.0000 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A C26A 1.527(9) . ?
C25A C27A 1.540(9) . ?
C25A H25A 1.0000 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
Si2 C76 1.868(7) . ?
Si2 C79 1.886(7) . ?
Si2 C73 1.903(8) . ?
C73 C75 1.518(10) . ?
C73 C74 1.528(10) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.505(10) . ?
C76 C78 1.540(8) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C81 1.507(10) . ?
C79 C80 1.526(10) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
Si2A C76A 1.872(7) . ?
Si2A C73A 1.892(7) . ?
Si2A C79A 1.912(8) . ?
C73A C74A 1.542(9) . ?
C73A C75A 1.549(9) . ?
C73A H73A 1.0000 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C76A C77A 1.524(9) . ?
C76A C78A 1.531(9) . ?
C76A H76A 1.0000 . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A C81A 1.520(9) . ?
C79A C80A 1.538(9) . ?
C79A H79A 1.0000 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 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
C25A Si1 C19A 120.5(3) . . ?
C25A Si1 C18 113.5(2) . . ?
C19A Si1 C18 106.3(2) . . ?
C19 Si1 C18 113.5(2) . . ?
C19 Si1 C22 113.2(3) . . ?
C18 Si1 C22 112.4(2) . . ?
C19 Si1 C25 110.2(3) . . ?
C18 Si1 C25 102.3(2) . . ?
C22 Si1 C25 104.1(3) . . ?
C25A Si1 C22A 109.9(3) . . ?
C19A Si1 C22A 106.9(3) . . ?
C18 Si1 C22A 97.0(2) . . ?
C9 S1 C1 102.67(14) . . ?
C8 S2 C12 91.57(14) . 3_667 ?
C63 S3 C55 102.41(12) . . ?
C66 S4 C62 91.66(11) 3_676 . ?
C2 C1 C6 119.3(3) . . ?
C2 C1 S1 116.2(2) . . ?
C6 C1 S1 124.5(3) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 116.8(3) . . ?
C5 C4 C13 120.2(3) . . ?
C3 C4 C13 122.9(3) . . ?
C4 C5 C6 123.4(3) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C7 119.9(2) . . ?
C1 C6 C7 122.2(3) . . ?
C8 C7 C17 117.3(3) . . ?
C8 C7 C6 121.5(2) . . ?
C17 C7 C6 121.0(3) . . ?
C7 C8 C9 126.2(3) . . ?
C7 C8 S2 122.4(2) . . ?
C9 C8 S2 111.3(2) . . ?
C10 C9 C8 113.4(3) . . ?
C10 C9 S1 123.8(2) . . ?
C8 C9 S1 122.5(2) . . ?
C9 C10 C11 128.7(3) . . ?
C9 C10 C12 112.8(2) . 3_667 ?
C11 C10 C12 118.5(3) . 3_667 ?
C12 C11 C10 117.9(3) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C11 C12 C10 123.6(2) . 3_667 ?
C11 C12 S2 125.5(2) . 3_667 ?
C10 C12 S2 110.9(2) 3_667 3_667 ?
C14 C13 C16 116.4(6) . . ?
C14 C13 C15 113.9(6) . . ?
C16 C13 C15 111.6(6) . . ?
C14 C13 C4 104.5(4) . . ?
C16 C13 C4 104.1(4) . . ?
C15 C13 C4 104.8(4) . . ?
C4 C13 C15A 118.4(4) . . ?
C4 C13 C16A 116.4(4) . . ?
C15A C13 C16A 103.7(5) . . ?
C4 C13 C14A 112.3(4) . . ?
C15A C13 C14A 103.4(6) . . ?
C16A C13 C14A 100.4(6) . . ?
C18 C17 C7 173.6(3) . . ?
C17 C18 Si1 169.3(3) . . ?
C56 C55 C60 119.9(2) . . ?
C56 C55 S3 115.73(19) . . ?
C60 C55 S3 124.35(19) . . ?
C57 C56 C55 120.4(2) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C58 121.2(2) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C59 C58 C57 117.4(2) . . ?
C59 C58 C67 120.6(2) . . ?
C57 C58 C67 121.9(2) . . ?
C58 C59 C60 123.1(3) . . ?
C58 C59 H59 118.4 . . ?
C60 C59 H59 118.4 . . ?
C55 C60 C59 117.9(2) . . ?
C55 C60 C61 122.5(2) . . ?
C59 C60 C61 119.6(2) . . ?
C62 C61 C71 118.1(2) . . ?
C62 C61 C60 121.4(2) . . ?
C71 C61 C60 120.2(2) . . ?
C61 C62 C63 126.1(2) . . ?
C61 C62 S4 122.79(19) . . ?
C63 C62 S4 111.09(18) . . ?
C64 C63 C62 113.7(2) . . ?
C64 C63 S3 123.33(18) . . ?
C62 C63 S3 122.79(19) . . ?
C63 C64 C65 128.4(2) . . ?
C63 C64 C66 112.2(2) . 3_676 ?
C65 C64 C66 119.4(2) . 3_676 ?
C66 C65 C64 117.6(2) . . ?
C66 C65 H65 121.2 . . ?
C64 C65 H65 121.2 . . ?
C65 C66 C64 123.1(2) . 3_676 ?
C65 C66 S4 125.65(19) . 3_676 ?
C64 C66 S4 111.29(18) 3_676 3_676 ?
C68A C67 C69A 110.2(5) . . ?
C70 C67 C68 113.8(4) . . ?
C70 C67 C58 108.9(3) . . ?
C68A C67 C58 109.5(3) . . ?
C69A C67 C58 111.8(3) . . ?
C68 C67 C58 106.2(3) . . ?
C70 C67 C69 110.2(4) . . ?
C68 C67 C69 107.1(4) . . ?
C58 C67 C69 110.6(3) . . ?
C68A C67 C70A 105.7(5) . . ?
C69A C67 C70A 105.4(5) . . ?
C58 C67 C70A 114.0(3) . . ?
C72 C71 C61 173.3(3) . . ?
C71 C72 Si2 166.5(3) . . ?
C71 C72 Si2A 164.3(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C20 C19 C21 108.0(6) . . ?
C20 C19 Si1 115.0(5) . . ?
C21 C19 Si1 107.9(4) . . ?
C20 C19 H19 108.6 . . ?
C21 C19 H19 108.6 . . ?
Si1 C19 H19 108.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 110.2(5) . . ?
C23 C22 Si1 113.5(5) . . ?
C24 C22 Si1 115.9(4) . . ?
C23 C22 H22 105.4 . . ?
C24 C22 H22 105.4 . . ?
Si1 C22 H22 105.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 107.9(6) . . ?
C27 C25 Si1 113.5(5) . . ?
C26 C25 Si1 93.6(4) . . ?
C27 C25 H25 113.4 . . ?
C26 C25 H25 113.4 . . ?
Si1 C25 H25 113.4 . . ?
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 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21A C19A Si1 116.2(5) . . ?
C21A C19A C20A 125.1(5) . . ?
Si1 C19A C20A 105.4(4) . . ?
C21A C19A H19A 102.2 . . ?
Si1 C19A H19A 102.2 . . ?
C20A C19A H19A 102.2 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C24A C22A C23A 112.8(6) . . ?
C24A C22A Si1 113.0(5) . . ?
C23A C22A Si1 111.6(5) . . ?
C24A C22A H22A 106.3 . . ?
C23A C22A H22A 106.3 . . ?
Si1 C22A H22A 106.3 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C26A C25A C27A 109.7(5) . . ?
C26A C25A Si1 110.9(5) . . ?
C27A C25A Si1 110.7(4) . . ?
C26A C25A H25A 108.5 . . ?
C27A C25A H25A 108.5 . . ?
Si1 C25A H25A 108.5 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C68A H68D 109.5 . . ?
C67 C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C67 C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67 C69A H69D 109.5 . . ?
C67 C69A H69E 109.5 . . ?
H69D C69A H69E 109.5 . . ?
C67 C69A H69F 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C67 C70A H70D 109.5 . . ?
C67 C70A H70E 109.5 . . ?
H70D C70A H70E 109.5 . . ?
C67 C70A H70F 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C72 Si2 C76 109.2(2) . . ?
C72 Si2 C79 102.9(2) . . ?
C76 Si2 C79 113.0(3) . . ?
C72 Si2 C73 111.1(3) . . ?
C76 Si2 C73 108.8(4) . . ?
C79 Si2 C73 111.8(4) . . ?
C75 C73 C74 109.7(6) . . ?
C75 C73 Si2 113.5(5) . . ?
C74 C73 Si2 114.0(5) . . ?
C75 C73 H73 106.4 . . ?
C74 C73 H73 106.4 . . ?
Si2 C73 H73 106.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C78 110.6(6) . . ?
C77 C76 Si2 114.4(5) . . ?
C78 C76 Si2 112.5(5) . . ?
C77 C76 H76 106.3 . . ?
C78 C76 H76 106.3 . . ?
Si2 C76 H76 106.3 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C81 C79 C80 111.7(6) . . ?
C81 C79 Si2 111.2(5) . . ?
C80 C79 Si2 110.5(5) . . ?
C81 C79 H79 107.7 . . ?
C80 C79 H79 107.7 . . ?
Si2 C79 H79 107.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C76A Si2A C73A 111.1(3) . . ?
C76A Si2A C79A 117.2(3) . . ?
C73A Si2A C79A 108.7(3) . . ?
C76A Si2A C72 108.2(2) . . ?
C73A Si2A C72 101.3(2) . . ?
C79A Si2A C72 109.2(2) . . ?
C74A C73A C75A 110.5(6) . . ?
C74A C73A Si2A 111.8(4) . . ?
C75A C73A Si2A 110.4(5) . . ?
C74A C73A H73A 108.0 . . ?
C75A C73A H73A 108.0 . . ?
Si2A C73A H73A 108.0 . . ?
C73A C74A H74D 109.5 . . ?
C73A C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
C73A C74A H74F 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C73A C75A H75D 109.5 . . ?
C73A C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
C73A C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C77A C76A C78A 111.0(6) . . ?
C77A C76A Si2A 114.2(5) . . ?
C78A C76A Si2A 112.7(5) . . ?
C77A C76A H76A 106.1 . . ?
C78A C76A H76A 106.1 . . ?
Si2A C76A H76A 106.1 . . ?
C76A C77A H77D 109.5 . . ?
C76A C77A H77E 109.5 . . ?
H77D C77A H77E 109.5 . . ?
C76A C77A H77F 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C76A C78A H78D 109.5 . . ?
C76A C78A H78E 109.5 . . ?
H78D C78A H78E 109.5 . . ?
C76A C78A H78F 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C81A C79A C80A 111.2(6) . . ?
C81A C79A Si2A 114.0(5) . . ?
C80A C79A Si2A 113.0(5) . . ?
C81A C79A H79A 106.0 . . ?
C80A C79A H79A 106.0 . . ?
Si2A C79A H79A 106.0 . . ?
C79A C80A H80D 109.5 . . ?
C79A C80A H80E 109.5 . . ?
H80D C80A H80E 109.5 . . ?
C79A C80A H80F 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C79A C81A H81D 109.5 . . ?
C79A C81A H81E 109.5 . . ?
H81D C81A H81E 109.5 . . ?
C79A C81A H81F 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 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
C9 S1 C1 C2 176.8(2) . . . . ?
C9 S1 C1 C6 -4.4(3) . . . . ?
C6 C1 C2 C3 1.6(4) . . . . ?
S1 C1 C2 C3 -179.5(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C2 C3 C4 C13 175.1(3) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C13 C4 C5 C6 -175.9(3) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C4 C5 C6 C7 -179.2(2) . . . . ?
C2 C1 C6 C5 -2.2(4) . . . . ?
S1 C1 C6 C5 178.9(2) . . . . ?
C2 C1 C6 C7 178.0(2) . . . . ?
S1 C1 C6 C7 -0.8(4) . . . . ?
C5 C6 C7 C8 -173.6(2) . . . . ?
C1 C6 C7 C8 6.1(4) . . . . ?
C5 C6 C7 C17 11.6(4) . . . . ?
C1 C6 C7 C17 -168.7(2) . . . . ?
C17 C7 C8 C9 170.0(2) . . . . ?
C6 C7 C8 C9 -5.0(4) . . . . ?
C17 C7 C8 S2 -6.4(3) . . . . ?
C6 C7 C8 S2 178.57(19) . . . . ?
C12 S2 C8 C7 176.4(2) 3_667 . . . ?
C12 S2 C8 C9 -0.51(19) 3_667 . . . ?
C7 C8 C9 C10 -176.6(2) . . . . ?
S2 C8 C9 C10 0.2(3) . . . . ?
C7 C8 C9 S1 -1.6(4) . . . . ?
S2 C8 C9 S1 175.21(14) . . . . ?
C1 S1 C9 C10 179.9(2) . . . . ?
C1 S1 C9 C8 5.5(2) . . . . ?
C8 C9 C10 C11 179.4(2) . . . . ?
S1 C9 C10 C11 4.5(4) . . . . ?
C8 C9 C10 C12 0.2(3) . . . 3_667 ?
S1 C9 C10 C12 -174.65(18) . . . 3_667 ?
C9 C10 C11 C12 -179.2(2) . . . . ?
C12 C10 C11 C12 -0.1(4) 3_667 . . . ?
C10 C11 C12 C10 0.1(4) . . . 3_667 ?
C10 C11 C12 S2 -179.83(18) . . . 3_667 ?
C5 C4 C13 C14 61.1(5) . . . . ?
C3 C4 C13 C14 -115.5(5) . . . . ?
C5 C4 C13 C16 -61.5(5) . . . . ?
C3 C4 C13 C16 121.9(5) . . . . ?
C5 C4 C13 C15 -178.9(5) . . . . ?
C3 C4 C13 C15 4.5(5) . . . . ?
C5 C4 C13 C15A -150.2(5) . . . . ?
C3 C4 C13 C15A 33.2(6) . . . . ?
C5 C4 C13 C16A -25.5(6) . . . . ?
C3 C4 C13 C16A 157.9(5) . . . . ?
C5 C4 C13 C14A 89.3(5) . . . . ?
C3 C4 C13 C14A -87.3(6) . . . . ?
C25A Si1 C18 C17 -155.4(14) . . . . ?
C19A Si1 C18 C17 -20.6(14) . . . . ?
C19 Si1 C18 C17 31.9(14) . . . . ?
C22 Si1 C18 C17 162.1(14) . . . . ?
C25 Si1 C18 C17 -86.8(14) . . . . ?
C22A Si1 C18 C17 89.3(14) . . . . ?
C63 S3 C55 C56 -179.22(19) . . . . ?
C63 S3 C55 C60 1.8(2) . . . . ?
C60 C55 C56 C57 -2.3(4) . . . . ?
S3 C55 C56 C57 178.6(2) . . . . ?
C55 C56 C57 C58 -0.6(4) . . . . ?
C56 C57 C58 C59 2.6(4) . . . . ?
C56 C57 C58 C67 -175.1(2) . . . . ?
C57 C58 C59 C60 -1.8(4) . . . . ?
C67 C58 C59 C60 176.0(2) . . . . ?
C56 C55 C60 C59 3.1(3) . . . . ?
S3 C55 C60 C59 -177.94(19) . . . . ?
C56 C55 C60 C61 -175.1(2) . . . . ?
S3 C55 C60 C61 3.8(3) . . . . ?
C58 C59 C60 C55 -1.1(4) . . . . ?
C58 C59 C60 C61 177.2(2) . . . . ?
C55 C60 C61 C62 -7.5(4) . . . . ?
C59 C60 C61 C62 174.3(2) . . . . ?
C55 C60 C61 C71 165.8(2) . . . . ?
C59 C60 C61 C71 -12.4(4) . . . . ?
C71 C61 C62 C63 -168.9(2) . . . . ?
C60 C61 C62 C63 4.6(4) . . . . ?
C71 C61 C62 S4 8.9(3) . . . . ?
C60 C61 C62 S4 -177.63(18) . . . . ?
C66 S4 C62 C61 -177.6(2) 3_676 . . . ?
C66 S4 C62 C63 0.50(18) 3_676 . . . ?
C61 C62 C63 C64 177.6(2) . . . . ?
S4 C62 C63 C64 -0.4(3) . . . . ?
C61 C62 C63 S3 1.9(3) . . . . ?
S4 C62 C63 S3 -176.07(13) . . . . ?
C55 S3 C63 C64 -179.8(2) . . . . ?
C55 S3 C63 C62 -4.5(2) . . . . ?
C62 C63 C64 C65 -179.4(2) . . . . ?
S3 C63 C64 C65 -3.8(4) . . . . ?
C62 C63 C64 C66 0.0(3) . . . 3_676 ?
S3 C63 C64 C66 175.67(17) . . . 3_676 ?
C63 C64 C65 C66 179.0(2) . . . . ?
C66 C64 C65 C66 -0.4(4) 3_676 . . . ?
C64 C65 C66 C64 0.4(4) . . . 3_676 ?
C64 C65 C66 S4 179.76(17) . . . 3_676 ?
C59 C58 C67 C70 51.5(4) . . . . ?
C57 C58 C67 C70 -130.8(4) . . . . ?
C59 C58 C67 C68A -105.2(5) . . . . ?
C57 C58 C67 C68A 72.4(5) . . . . ?
C59 C58 C67 C69A 132.4(5) . . . . ?
C57 C58 C67 C69A -50.0(5) . . . . ?
C59 C58 C67 C68 -71.3(4) . . . . ?
C57 C58 C67 C68 106.3(4) . . . . ?
C59 C58 C67 C69 172.8(4) . . . . ?
C57 C58 C67 C69 -9.6(4) . . . . ?
C59 C58 C67 C70A 13.0(5) . . . . ?
C57 C58 C67 C70A -169.4(4) . . . . ?
C18 Si1 C19 C20 -37.2(6) . . . . ?
C22 Si1 C19 C20 -166.9(5) . . . . ?
C25 Si1 C19 C20 76.9(6) . . . . ?
C18 Si1 C19 C21 83.4(5) . . . . ?
C22 Si1 C19 C21 -46.4(5) . . . . ?
C25 Si1 C19 C21 -162.5(4) . . . . ?
C19 Si1 C22 C23 -55.9(6) . . . . ?
C18 Si1 C22 C23 173.8(4) . . . . ?
C25 Si1 C22 C23 63.8(5) . . . . ?
C19 Si1 C22 C24 175.0(5) . . . . ?
C18 Si1 C22 C24 44.7(5) . . . . ?
C25 Si1 C22 C24 -65.3(5) . . . . ?
C25A Si1 C19A C21A -172.8(5) . . . . ?
C18 Si1 C19A C21A 56.3(6) . . . . ?
C22A Si1 C19A C21A -46.5(6) . . . . ?
C25A Si1 C19A C20A 44.1(5) . . . . ?
C18 Si1 C19A C20A -86.8(4) . . . . ?
C22A Si1 C19A C20A 170.4(4) . . . . ?
C19A Si1 C25A C26A 35.9(6) . . . . ?
C18 Si1 C25A C26A 163.6(4) . . . . ?
C22A Si1 C25A C26A -89.0(5) . . . . ?
C19A Si1 C25A C27A -86.1(5) . . . . ?
C18 Si1 C25A C27A 41.6(5) . . . . ?
C22A Si1 C25A C27A 149.0(4) . . . . ?
C71 C72 Si2 C76 122.3(13) . . . . ?
C71 C72 Si2 C79 -117.4(13) . . . . ?
C71 C72 Si2 C73 2.3(13) . . . . ?
C72 Si2 C76 C77 -57.3(6) . . . . ?
C79 Si2 C76 C77 -171.1(5) . . . . ?
C73 Si2 C76 C77 64.1(6) . . . . ?
C72 Si2 C76 C78 175.4(5) . . . . ?
C79 Si2 C76 C78 61.6(6) . . . . ?
C73 Si2 C76 C78 -63.2(6) . . . . ?
C72 Si2 C79 C81 -69.7(5) . . . . ?
C76 Si2 C79 C81 47.9(6) . . . . ?
C73 Si2 C79 C81 171.0(5) . . . . ?
C72 Si2 C79 C80 54.9(5) . . . . ?
C76 Si2 C79 C80 172.5(5) . . . . ?
C73 Si2 C79 C80 -64.3(6) . . . . ?
C76A Si2A C73A C74A -52.8(5) . . . . ?
C79A Si2A C73A C74A 176.8(4) . . . . ?
C72 Si2A C73A C74A 61.9(5) . . . . ?
C76A Si2A C73A C75A -176.2(5) . . . . ?
C79A Si2A C73A C75A 53.4(6) . . . . ?
C72 Si2A C73A C75A -61.5(5) . . . . ?
C73A Si2A C76A C77A 163.3(5) . . . . ?
C79A Si2A C76A C77A -71.0(6) . . . . ?
C72 Si2A C76A C77A 52.9(5) . . . . ?
C73A Si2A C76A C78A -68.8(6) . . . . ?
C79A Si2A C76A C78A 56.9(6) . . . . ?
C72 Si2A C76A C78A -179.2(4) . . . . ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.061

_shelxl_version_number           2014/6



_chemical_properties_physical    
'Air-sensitive, Oxygen-sensitive, Light-sensitive, Photo-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
