# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1642

data_global

# SUBMISSION DETAILS 
  
_publ_contact_author_name            'Dr A.J. Blake' 
_publ_contact_author_address
;
  School of Chemistry
  The University of Nottingham
  University Park
  Nottingham  NG7 2RD
  England UK
;
_publ_contact_author_email         A.J.Blake@nottingham.ac.uk
_publ_contact_author_fax          '0115 951 3563'
_publ_contact_author_phone        '0115 951 3488'
_publ_requested_journal           'Chemical Communications' 

#============================================================================== 
  
# TITLE AND AUTHOR LIST 
  
_publ_section_title 
;
  << Manuscript number B002256J >>
; 
  
loop_
	_publ_author_name
	_publ_author_address

 'Nigel S. Simpkins et al.' 
; School of Chemistry
  The University of Nottingham
  University Park
  Nottingham  NG7 2RD
  England  UK
; 


## Data blocks for individual structures follow. These are to be 
## separated by a line containing only the string #=== END
## The file should also be terminated by the same string.
## ===========================================================
data_(3)
# code CNTMSI
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety         'C17 H29 N Si2' 
_chemical_formula_sum            'C17 H29 N Si2' 
_chemical_formula_weight          303.59 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   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' 
 'N'  'N'   0.0061   0.0033 
 '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' 
  
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/c 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
  
_cell_length_a                    11.370(2) 
_cell_length_b                    16.982(4) 
_cell_length_c                    19.115(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  103.657(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      3587(2) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     4658 
_cell_measurement_theta_min       2.50 
_cell_measurement_theta_max       28.0 
  
_exptl_crystal_description        column
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.54 
_exptl_crystal_size_mid           0.21 
_exptl_crystal_size_min           0.16 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.125 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1328 
_exptl_absorpt_coefficient_mu     0.190 
_exptl_absorpt_correction_type    multiscan
_exptl_absorpt_correction_T_min   0.753
_exptl_absorpt_correction_T_max   0.970 
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source         'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type  'Bruker SMART CCD area detector' 
_diffrn_measurement_method        omega 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             26517 
_diffrn_reflns_av_R_equivalents   0.073 
_diffrn_reflns_av_sigmaI/netI     0.081 
_diffrn_reflns_limit_h_min       -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min       -22 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          1.62 
_diffrn_reflns_theta_max          28.91 
_reflns_number_total              8422 
_reflns_number_gt                 4937 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'SMART version 5.054 (Bruker, 1998)' 
_computing_cell_refinement         SMART 
_computing_data_reduction         'SAINT version 6.01 (Bruker, 1999)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL/PC version 5.1 (Bruker, 1997)' 
_computing_publication_material   'SHELXL-97; PLATON (Spek, 1999)' 
  
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens   
  "H3,H4,H3',H4' located from delta-F; others placed geometrically"
_refine_ls_hydrogen_treatment 
  "H3,H4,H3',H4' refined with C-H restrained; others riding"
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8422 
_refine_ls_number_parameters      373 
_refine_ls_number_restraints      166 
_refine_ls_R_factor_all           0.0993 
_refine_ls_R_factor_gt            0.0484 
_refine_ls_wR_factor_ref          0.125
_refine_ls_wR_factor_gt           0.107 
_refine_ls_goodness_of_fit_ref    0.912 
_refine_ls_restrained_S_all       0.904 
_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_symetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
C1 C 0.4460(2) 0.34436(13) 0.20478(11) 0.0217(5) Uani 1 1 d DU . . 
H1 H 0.5049 0.3890 0.2152 0.026 Uiso 1 1 calc R . . 
C2 C 0.3419(2) 0.36498(14) 0.14194(12) 0.0279(6) Uani 1 1 d DU . . 
H2A H 0.3041 0.4136 0.1550 0.034 Uiso 1 1 calc R . . 
H2B H 0.3772 0.3784 0.1008 0.034 Uiso 1 1 calc R . . 
C3 C 0.2464(2) 0.30909(14) 0.11636(12) 0.0276(6) Uani 1 1 d DU . . 
H3 H 0.1796(16) 0.3341(13) 0.0828(10) 0.033 Uiso 1 1 d D . . 
C4 C 0.2359(3) 0.23132(15) 0.13216(16) 0.0392(7) Uani 1 1 d DU . . 
H4 H 0.1623(16) 0.2072(15) 0.1044(12) 0.047 Uiso 1 1 d D . . 
C5 C 0.3313(2) 0.17216(12) 0.16438(11) 0.0191(5) Uani 1 1 d DU . . 
H5 H 0.2921 0.1328 0.1904 0.023 Uiso 1 1 calc R . . 
C6 C 0.4427(2) 0.20378(12) 0.21912(11) 0.0189(5) Uani 1 1 d DU . . 
H6 H 0.4996 0.1595 0.2376 0.023 Uiso 1 1 calc R . . 
C7 C 0.4041(2) 0.24412(12) 0.28242(11) 0.0181(5) Uani 1 1 d DU . . 
Si2 Si 0.36363(6) 0.17949(4) 0.35327(3) 0.02209(16) Uani 1 1 d DU . . 
C8 C 0.4027(2) 0.32286(12) 0.27314(11) 0.0190(5) Uani 1 1 d DU . . 
Si1 Si 0.34984(6) 0.40414(4) 0.32525(3) 0.02228(16) Uani 1 1 d DU . . 
C9 C 0.5101(2) 0.26922(13) 0.19033(12) 0.0235(5) Uani 1 1 d DU . . 
H9A H 0.5041 0.2624 0.1382 0.028 Uiso 1 1 calc R . . 
H9B H 0.5966 0.2702 0.2160 0.028 Uiso 1 1 calc R . . 
C10 C 0.3304(3) 0.49680(14) 0.27123(14) 0.0403(7) Uani 1 1 d DU . . 
H10A H 0.3030 0.5390 0.2985 0.060 Uiso 1 1 calc R . . 
H10B H 0.2702 0.4884 0.2259 0.060 Uiso 1 1 calc R . . 
H10C H 0.4079 0.5116 0.2609 0.060 Uiso 1 1 calc R . . 
C11 C 0.4643(2) 0.42597(14) 0.40987(13) 0.0319(6) Uani 1 1 d DU . . 
H11A H 0.4345 0.4683 0.4359 0.048 Uiso 1 1 calc R . . 
H11B H 0.5401 0.4425 0.3983 0.048 Uiso 1 1 calc R . . 
H11C H 0.4788 0.3786 0.4400 0.048 Uiso 1 1 calc R . . 
C12 C 0.1993(2) 0.38041(15) 0.34249(14) 0.0330(6) Uani 1 1 d DU . . 
H12A H 0.1738 0.4234 0.3698 0.050 Uiso 1 1 calc R . . 
H12B H 0.2050 0.3315 0.3702 0.050 Uiso 1 1 calc R . . 
H12C H 0.1399 0.3739 0.2965 0.050 Uiso 1 1 calc R . . 
C13 C 0.3939(3) 0.22516(15) 0.44456(12) 0.0368(7) Uani 1 1 d DU . . 
H13A H 0.3457 0.2733 0.4426 0.055 Uiso 1 1 calc R . . 
H13B H 0.4801 0.2381 0.4605 0.055 Uiso 1 1 calc R . . 
H13C H 0.3718 0.1880 0.4786 0.055 Uiso 1 1 calc R . . 
C14 C 0.2021(2) 0.14887(15) 0.32595(13) 0.0322(6) Uani 1 1 d DU . . 
H14A H 0.1502 0.1956 0.3204 0.048 Uiso 1 1 calc R . . 
H14B H 0.1833 0.1145 0.3630 0.048 Uiso 1 1 calc R . . 
H14C H 0.1878 0.1204 0.2801 0.048 Uiso 1 1 calc R . . 
C15 C 0.4589(2) 0.08903(14) 0.36305(14) 0.0340(6) Uani 1 1 d DU . . 
H15A H 0.4388 0.0548 0.3998 0.051 Uiso 1 1 calc R . . 
H15B H 0.5445 0.1038 0.3775 0.051 Uiso 1 1 calc R . . 
H15C H 0.4434 0.0610 0.3170 0.051 Uiso 1 1 calc R . . 
C16 C 0.3722(2) 0.12710(15) 0.10425(12) 0.0321(6) Uani 1 1 d DU . . 
H16A H 0.4059 0.1651 0.0749 0.038 Uiso 1 1 calc R . . 
H16B H 0.4377 0.0901 0.1265 0.038 Uiso 1 1 calc R . . 
C17 C 0.2747(2) 0.08304(15) 0.05713(13) 0.0299(6) Uani 1 1 d DU . . 
N N 0.1981(2) 0.04860(13) 0.02102(12) 0.0393(6) Uani 1 1 d DU . . 
C1' C 0.0606(2) 0.83484(13) 0.55234(12) 0.0247(5) Uani 1 1 d DU . . 
H1' H 0.0045 0.8810 0.5466 0.030 Uiso 1 1 calc R . . 
C2' C 0.1662(2) 0.84722(14) 0.61667(12) 0.0311(6) Uani 1 1 d DU . . 
H2'A H 0.2085 0.8958 0.6078 0.037 Uiso 1 1 calc R . . 
H2'B H 0.1323 0.8575 0.6590 0.037 Uiso 1 1 calc R . . 
C3' C 0.2561(3) 0.78635(14) 0.63653(13) 0.0299(6) Uani 1 1 d DU . . 
H3' H 0.3293(15) 0.8011(14) 0.6706(11) 0.036 Uiso 1 1 d D . . 
C4' C 0.2617(3) 0.71038(15) 0.61478(16) 0.0389(7) Uani 1 1 d DU . . 
H4' H 0.3326(16) 0.6823(14) 0.6399(13) 0.047 Uiso 1 1 d D . . 
C5' C 0.1627(2) 0.65731(12) 0.57488(12) 0.0208(5) Uani 1 1 d DU . . 
H5' H 0.2002 0.6217 0.5446 0.025 Uiso 1 1 calc R . . 
C6' C 0.0543(2) 0.69678(13) 0.52404(11) 0.0216(5) Uani 1 1 d DU . . 
H6' H -0.0058 0.6559 0.5010 0.026 Uiso 1 1 calc R . . 
C7' C 0.0963(2) 0.74430(12) 0.46556(11) 0.0185(5) Uani 1 1 d DU . . 
Si2' Si 0.13716(6) 0.68818(4) 0.38949(3) 0.02227(16) Uani 1 1 d DU . . 
C8' C 0.1026(2) 0.82120(12) 0.48202(11) 0.0190(5) Uani 1 1 d DU . . 
Si1' Si 0.15552(6) 0.90721(4) 0.43541(3) 0.02284(16) Uani 1 1 d DU . . 
C9' C -0.0080(2) 0.75931(13) 0.55956(13) 0.0264(6) Uani 1 1 d DU . . 
H9'A H -0.0019 0.7465 0.6108 0.032 Uiso 1 1 calc R . . 
H9'B H -0.0944 0.7642 0.5346 0.032 Uiso 1 1 calc R . . 
C10' C 0.1902(3) 0.99250(14) 0.49872(14) 0.0387(7) Uani 1 1 d DU . . 
H10D H 0.2180 1.0371 0.4743 0.058 Uiso 1 1 calc R . . 
H10E H 0.2537 0.9776 0.5409 0.058 Uiso 1 1 calc R . . 
H10F H 0.1170 1.0076 0.5142 0.058 Uiso 1 1 calc R . . 
C11' C 0.0331(2) 0.93921(14) 0.35780(13) 0.0349(6) Uani 1 1 d DU . . 
H11D H 0.0613 0.9839 0.3338 0.052 Uiso 1 1 calc R . . 
H11E H -0.0381 0.9550 0.3750 0.052 Uiso 1 1 calc R . . 
H11F H 0.0114 0.8956 0.3236 0.052 Uiso 1 1 calc R . . 
C12' C 0.2987(2) 0.88643(16) 0.40753(15) 0.0384(7) Uani 1 1 d DU . . 
H12D H 0.3223 0.9330 0.3837 0.058 Uiso 1 1 calc R . . 
H12E H 0.2864 0.8418 0.3741 0.058 Uiso 1 1 calc R . . 
H12F H 0.3628 0.8736 0.4501 0.058 Uiso 1 1 calc R . . 
C13' C 0.0973(3) 0.74180(15) 0.30190(13) 0.0380(7) Uani 1 1 d DU . . 
H13D H 0.1206 0.7099 0.2646 0.057 Uiso 1 1 calc R . . 
H13E H 0.1405 0.7922 0.3066 0.057 Uiso 1 1 calc R . . 
H13F H 0.0099 0.7515 0.2885 0.057 Uiso 1 1 calc R . . 
C14' C 0.3016(2) 0.66406(15) 0.41414(14) 0.0337(6) Uani 1 1 d DU . . 
H14D H 0.3231 0.6350 0.3746 0.051 Uiso 1 1 calc R . . 
H14E H 0.3195 0.6316 0.4578 0.051 Uiso 1 1 calc R . . 
H14F H 0.3488 0.7129 0.4230 0.051 Uiso 1 1 calc R . . 
C15' C 0.0521(2) 0.59336(14) 0.37601(14) 0.0323(6) Uani 1 1 d DU . . 
H15D H 0.0730 0.5640 0.3365 0.048 Uiso 1 1 calc R . . 
H15E H -0.0350 0.6042 0.3642 0.048 Uiso 1 1 calc R . . 
H15F H 0.0737 0.5621 0.4203 0.048 Uiso 1 1 calc R . . 
C16' C 0.1172(2) 0.60426(15) 0.62845(14) 0.0349(6) Uani 1 1 d DU . . 
H16C H 0.0771 0.6374 0.6586 0.042 Uiso 1 1 calc R . . 
H16D H 0.0560 0.5672 0.6012 0.042 Uiso 1 1 calc R . . 
C17' C 0.2144(3) 0.55938(14) 0.67527(13) 0.0336(6) Uani 1 1 d DU . . 
N' N 0.2907(2) 0.52457(13) 0.71071(12) 0.0461(6) Uani 1 1 d DU . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
C1 0.0219(13) 0.0235(11) 0.0215(12) -0.0007(9) 0.0088(10) -0.0054(10) 
C2 0.0377(16) 0.0281(13) 0.0203(12) -0.0006(10) 0.0114(11) 0.0013(11) 
C3 0.0305(15) 0.0303(13) 0.0192(12) -0.0007(10) 0.0003(11) 0.0120(11) 
C4 0.0216(16) 0.0286(14) 0.0570(19) -0.0008(13) -0.0114(13) -0.0001(12) 
C5 0.0216(13) 0.0192(11) 0.0173(11) -0.0018(8) 0.0064(9) -0.0022(9) 
C6 0.0182(12) 0.0207(11) 0.0193(11) -0.0010(8) 0.0074(10) 0.0025(9) 
C7 0.0160(14) 0.0228(11) 0.0159(11) -0.0026(8) 0.0043(10) -0.0037(9) 
Si2 0.0263(4) 0.0223(3) 0.0184(3) 0.0010(2) 0.0067(3) -0.0037(3) 
C8 0.0185(13) 0.0232(11) 0.0160(11) -0.0020(9) 0.0055(9) -0.0028(9) 
Si1 0.0250(4) 0.0207(3) 0.0221(3) -0.0038(3) 0.0074(3) -0.0012(3) 
C9 0.0195(14) 0.0305(12) 0.0230(12) -0.0027(10) 0.0101(10) -0.0035(10) 
C10 0.057(2) 0.0246(13) 0.0402(16) 0.0024(11) 0.0133(15) 0.0049(13) 
C11 0.0362(16) 0.0295(13) 0.0302(13) -0.0090(10) 0.0086(12) -0.0060(11) 
C12 0.0260(15) 0.0414(15) 0.0340(14) -0.0048(11) 0.0117(12) 0.0016(12) 
C13 0.055(2) 0.0359(15) 0.0201(13) 0.0020(11) 0.0100(13) -0.0077(14) 
C14 0.0290(15) 0.0388(14) 0.0321(14) 0.0003(11) 0.0137(12) -0.0088(12) 
C15 0.0354(16) 0.0290(13) 0.0362(15) 0.0082(11) 0.0057(12) -0.0013(12) 
C16 0.0297(15) 0.0419(15) 0.0263(13) -0.0140(11) 0.0099(11) -0.0063(12) 
C17 0.0349(16) 0.0345(14) 0.0229(13) -0.0058(10) 0.0118(12) 0.0006(12) 
N 0.0444(16) 0.0409(13) 0.0312(12) -0.0109(10) 0.0062(11) -0.0064(12) 
C1' 0.0287(15) 0.0251(12) 0.0223(12) 0.0017(9) 0.0102(11) 0.0071(10) 
C2' 0.0416(17) 0.0339(13) 0.0193(12) 0.0023(10) 0.0103(12) -0.0001(12) 
C3' 0.0321(16) 0.0305(13) 0.0223(13) 0.0035(10) -0.0035(11) -0.0114(12) 
C4' 0.0277(16) 0.0297(14) 0.0509(18) 0.0026(12) -0.0074(13) 0.0020(12) 
C5' 0.0207(13) 0.0205(11) 0.0225(12) 0.0023(9) 0.0078(10) -0.0008(9) 
C6' 0.0181(13) 0.0252(12) 0.0221(12) 0.0020(9) 0.0062(10) -0.0022(10) 
C7' 0.0130(14) 0.0255(12) 0.0170(11) 0.0032(8) 0.0039(10) 0.0010(9) 
Si2' 0.0238(4) 0.0232(3) 0.0211(3) -0.0031(3) 0.0078(3) -0.0008(3) 
C8' 0.0163(12) 0.0242(11) 0.0169(11) 0.0010(8) 0.0044(9) 0.0032(9) 
Si1' 0.0267(4) 0.0197(3) 0.0222(3) 0.0008(3) 0.0058(3) -0.0011(3) 
C9' 0.0212(15) 0.0344(13) 0.0267(13) 0.0078(10) 0.0117(11) 0.0062(10) 
C10' 0.0476(19) 0.0269(14) 0.0397(16) -0.0056(11) 0.0068(14) -0.0006(13) 
C11' 0.0415(17) 0.0299(14) 0.0314(14) 0.0070(11) 0.0048(12) -0.0014(12) 
C12' 0.0363(17) 0.0341(14) 0.0507(17) -0.0031(12) 0.0221(14) -0.0098(12) 
C13' 0.055(2) 0.0381(15) 0.0220(13) -0.0025(11) 0.0114(13) -0.0015(13) 
C14' 0.0285(15) 0.0362(14) 0.0406(15) -0.0104(11) 0.0167(13) 0.0000(11) 
C15' 0.0316(16) 0.0263(13) 0.0391(15) -0.0060(11) 0.0086(12) -0.0017(11) 
C16' 0.0340(16) 0.0351(14) 0.0384(15) 0.0176(12) 0.0144(13) 0.0061(12) 
C17' 0.0443(18) 0.0290(14) 0.0284(14) 0.0079(11) 0.0106(13) 0.0009(12) 
N' 0.0577(18) 0.0356(13) 0.0391(14) 0.0102(11) -0.0002(13) 0.0043(12) 
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
C1 C2 1.514(3) . ? 
C1 C9 1.527(3) . ? 
C1 C8 1.545(3) . ? 
C2 C3 1.438(3) . ? 
C3 C4 1.366(3) . ? 
C4 C5 1.500(3) . ? 
C5 C6 1.537(3) . ? 
C5 C16 1.541(3) . ? 
C6 C9 1.524(3) . ? 
C6 C7 1.542(3) . ? 
C7 C8 1.348(3) . ? 
C7 Si2 1.883(2) . ? 
Si2 C14 1.861(3) . ? 
Si2 C15 1.863(3) . ? 
Si2 C13 1.866(2) . ? 
C8 Si1 1.882(2) . ? 
Si1 C11 1.859(2) . ? 
Si1 C12 1.862(2) . ? 
Si1 C10 1.866(2) . ? 
C16 C17 1.459(3) . ? 
C17 N 1.137(3) . ? 
C1' C2' 1.517(3) . ? 
C1' C9' 1.524(3) . ? 
C1' C8' 1.547(3) . ? 
C2' C3' 1.440(3) . ? 
C3' C4' 1.361(3) . ? 
C4' C5' 1.501(3) . ? 
C5' C6' 1.532(3) . ? 
C5' C16' 1.543(3) . ? 
C6' C9' 1.522(3) . ? 
C6' C7' 1.543(3) . ? 
C7' C8' 1.341(3) . ? 
C7' Si2' 1.886(2) . ? 
Si2' C14' 1.863(3) . ? 
Si2' C15' 1.865(2) . ? 
Si2' C13' 1.865(3) . ? 
C8' Si1' 1.882(2) . ? 
Si1' C11' 1.860(3) . ? 
Si1' C12' 1.863(3) . ? 
Si1' C10' 1.869(2) . ? 
C16' C17' 1.462(3) . ? 
C17' N' 1.133(3) . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
C2 C1 C9 111.51(18) . . ? 
C2 C1 C8 112.38(19) . . ? 
C9 C1 C8 102.50(17) . . ? 
C3 C2 C1 120.2(2) . . ? 
C4 C3 C2 131.4(2) . . ? 
C3 C4 C5 130.2(2) . . ? 
C4 C5 C6 116.46(18) . . ? 
C4 C5 C16 110.0(2) . . ? 
C6 C5 C16 109.64(18) . . ? 
C9 C6 C5 114.36(18) . . ? 
C9 C6 C7 102.70(16) . . ? 
C5 C6 C7 110.38(18) . . ? 
C8 C7 C6 109.51(17) . . ? 
C8 C7 Si2 132.48(16) . . ? 
C6 C7 Si2 117.96(14) . . ? 
C14 Si2 C15 108.03(12) . . ? 
C14 Si2 C13 109.30(13) . . ? 
C15 Si2 C13 105.92(13) . . ? 
C14 Si2 C7 110.72(11) . . ? 
C15 Si2 C7 108.52(11) . . ? 
C13 Si2 C7 114.08(11) . . ? 
C7 C8 C1 110.46(18) . . ? 
C7 C8 Si1 130.76(16) . . ? 
C1 C8 Si1 118.66(15) . . ? 
C11 Si1 C12 111.93(12) . . ? 
C11 Si1 C10 106.28(12) . . ? 
C12 Si1 C10 106.66(13) . . ? 
C11 Si1 C8 111.18(11) . . ? 
C12 Si1 C8 110.91(11) . . ? 
C10 Si1 C8 109.66(11) . . ? 
C6 C9 C1 103.99(17) . . ? 
C17 C16 C5 113.3(2) . . ? 
N C17 C16 179.2(3) . . ? 
C2' C1' C9' 111.54(19) . . ? 
C2' C1' C8' 112.2(2) . . ? 
C9' C1' C8' 102.84(17) . . ? 
C3' C2' C1' 119.4(2) . . ? 
C4' C3' C2' 132.9(2) . . ? 
C3' C4' C5' 129.8(2) . . ? 
C4' C5' C6' 116.99(19) . . ? 
C4' C5' C16' 110.0(2) . . ? 
C6' C5' C16' 109.29(19) . . ? 
C9' C6' C5' 114.31(19) . . ? 
C9' C6' C7' 102.38(17) . . ? 
C5' C6' C7' 110.34(18) . . ? 
C8' C7' C6' 110.34(18) . . ? 
C8' C7' Si2' 131.58(16) . . ? 
C6' C7' Si2' 117.97(14) . . ? 
C14' Si2' C15' 107.58(12) . . ? 
C14' Si2' C13' 110.55(13) . . ? 
C15' Si2' C13' 106.82(13) . . ? 
C14' Si2' C7' 109.34(11) . . ? 
C15' Si2' C7' 109.20(11) . . ? 
C13' Si2' C7' 113.18(11) . . ? 
C7' C8' C1' 109.84(18) . . ? 
C7' C8' Si1' 130.53(16) . . ? 
C1' C8' Si1' 119.61(15) . . ? 
C11' Si1' C12' 111.56(13) . . ? 
C11' Si1' C10' 107.08(12) . . ? 
C12' Si1' C10' 105.49(13) . . ? 
C11' Si1' C8' 109.98(11) . . ? 
C12' Si1' C8' 112.78(11) . . ? 
C10' Si1' C8' 109.70(11) . . ? 
C6' C9' C1' 104.20(18) . . ? 
C17' C16' C5' 112.8(2) . . ? 
N' C17' C16' 178.9(3) . . ? 
  
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 C1 C2 C3 56.6(3) . . . . ? 
C8 C1 C2 C3 -57.8(3) . . . . ? 
C1 C2 C3 C4 -10.1(4) . . . . ? 
C2 C3 C4 C5 -19.7(5) . . . . ? 
C3 C4 C5 C6 32.6(4) . . . . ? 
C3 C4 C5 C16 -92.9(3) . . . . ? 
C4 C5 C6 C9 -57.0(3) . . . . ? 
C16 C5 C6 C9 68.7(2) . . . . ? 
C4 C5 C6 C7 58.2(3) . . . . ? 
C16 C5 C6 C7 -176.11(18) . . . . ? 
C9 C6 C7 C8 22.0(3) . . . . ? 
C5 C6 C7 C8 -100.3(2) . . . . ? 
C9 C6 C7 Si2 -160.18(17) . . . . ? 
C5 C6 C7 Si2 77.5(2) . . . . ? 
C8 C7 Si2 C14 91.7(3) . . . . ? 
C6 C7 Si2 C14 -85.5(2) . . . . ? 
C8 C7 Si2 C15 -149.9(2) . . . . ? 
C6 C7 Si2 C15 32.9(2) . . . . ? 
C8 C7 Si2 C13 -32.0(3) . . . . ? 
C6 C7 Si2 C13 150.76(18) . . . . ? 
C6 C7 C8 C1 -2.7(3) . . . . ? 
Si2 C7 C8 C1 179.91(18) . . . . ? 
C6 C7 C8 Si1 173.23(17) . . . . ? 
Si2 C7 C8 Si1 -4.1(4) . . . . ? 
C2 C1 C8 C7 102.2(2) . . . . ? 
C9 C1 C8 C7 -17.6(3) . . . . ? 
C2 C1 C8 Si1 -74.3(2) . . . . ? 
C9 C1 C8 Si1 165.89(16) . . . . ? 
C7 C8 Si1 C11 78.8(3) . . . . ? 
C1 C8 Si1 C11 -105.49(18) . . . . ? 
C7 C8 Si1 C12 -46.4(3) . . . . ? 
C1 C8 Si1 C12 129.29(18) . . . . ? 
C7 C8 Si1 C10 -163.9(2) . . . . ? 
C1 C8 Si1 C10 11.7(2) . . . . ? 
C5 C6 C9 C1 87.6(2) . . . . ? 
C7 C6 C9 C1 -32.0(2) . . . . ? 
C2 C1 C9 C6 -90.1(2) . . . . ? 
C8 C1 C9 C6 30.4(2) . . . . ? 
C4 C5 C16 C17 -61.1(3) . . . . ? 
C6 C5 C16 C17 169.5(2) . . . . ? 
C5 C16 C17 N -29(24) . . . . ? 
C9' C1' C2' C3' 55.2(3) . . . . ? 
C8' C1' C2' C3' -59.5(3) . . . . ? 
C1' C2' C3' C4' -10.1(4) . . . . ? 
C2' C3' C4' C5' -16.5(5) . . . . ? 
C3' C4' C5' C6' 28.7(4) . . . . ? 
C3' C4' C5' C16' -96.7(3) . . . . ? 
C4' C5' C6' C9' -55.4(3) . . . . ? 
C16' C5' C6' C9' 70.4(2) . . . . ? 
C4' C5' C6' C7' 59.3(3) . . . . ? 
C16' C5' C6' C7' -174.90(18) . . . . ? 
C9' C6' C7' C8' 21.2(3) . . . . ? 
C5' C6' C7' C8' -100.9(2) . . . . ? 
C9' C6' C7' Si2' -162.11(17) . . . . ? 
C5' C6' C7' Si2' 75.8(2) . . . . ? 
C8' C7' Si2' C14' 85.2(3) . . . . ? 
C6' C7' Si2' C14' -90.7(2) . . . . ? 
C8' C7' Si2' C15' -157.4(2) . . . . ? 
C6' C7' Si2' C15' 26.7(2) . . . . ? 
C8' C7' Si2' C13' -38.6(3) . . . . ? 
C6' C7' Si2' C13' 145.57(19) . . . . ? 
C6' C7' C8' C1' -2.2(3) . . . . ? 
Si2' C7' C8' C1' -178.29(18) . . . . ? 
C6' C7' C8' Si1' 176.19(17) . . . . ? 
Si2' C7' C8' Si1' 0.1(4) . . . . ? 
C2' C1' C8' C7' 102.3(2) . . . . ? 
C9' C1' C8' C7' -17.7(3) . . . . ? 
C2' C1' C8' Si1' -76.3(2) . . . . ? 
C9' C1' C8' Si1' 163.73(16) . . . . ? 
C7' C8' Si1' C11' 80.9(3) . . . . ? 
C1' C8' Si1' C11' -100.9(2) . . . . ? 
C7' C8' Si1' C12' -44.3(3) . . . . ? 
C1' C8' Si1' C12' 133.92(19) . . . . ? 
C7' C8' Si1' C10' -161.6(2) . . . . ? 
C1' C8' Si1' C10' 16.7(2) . . . . ? 
C5' C6' C9' C1' 88.2(2) . . . . ? 
C7' C6' C9' C1' -31.1(2) . . . . ? 
C2' C1' C9' C6' -90.4(2) . . . . ? 
C8' C1' C9' C6' 30.0(2) . . . . ? 
C4' C5' C16' C17' -54.9(3) . . . . ? 
C6' C5' C16' C17' 175.4(2) . . . . ? 
C5' C16' C17' N' -30(16) . . . . ? 

_diffrn_measured_fraction_theta_max    0.890 
_diffrn_reflns_theta_full              27.50 
_diffrn_measured_fraction_theta_full   0.980 
_refine_diff_density_max    0.47 
_refine_diff_density_min   -0.34 
_refine_diff_density_rms    0.07

#===END


data_(4)
# code TMSPHS
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety         'C22 H34 O2 S Si2'   
_chemical_formula_sum            'C22 H34 O2 S Si2' 
_chemical_formula_weight          418.73 
  
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' 
 'O'  'O'   0.0106   0.0060 
 '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' 
  
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    P-1
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    6.8685(12) 
_cell_length_b                    9.314(2) 
_cell_length_c                    19.746(4) 
_cell_angle_alpha                 102.190(3) 
_cell_angle_beta                  95.424(3) 
_cell_angle_gamma                 98.875(3) 
_cell_volume                      1209.3(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     5205
_cell_measurement_theta_min       2.28
_cell_measurement_theta_max       28.5
  
_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.25 
_exptl_crystal_size_min           0.14 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     1.150 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              452 
_exptl_absorpt_coefficient_mu     0.247 
_exptl_absorpt_correction_type    multiscan 
_exptl_absorpt_correction_T_min   0.646
_exptl_absorpt_correction_T_max   0.962 
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker SMART CCD area detector' 
_diffrn_measurement_method        omega 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         none 
_diffrn_reflns_number             9497
_diffrn_reflns_av_R_equivalents   0.036 
_diffrn_reflns_av_sigmaI/netI     0.025 
_diffrn_reflns_limit_h_min       -8 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min       -10 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          2.13 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              5413 
_reflns_number_gt                 3954 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'SMART version 5.054 (Bruker, 1998)' 
_computing_cell_refinement         SMART 
_computing_data_reduction         'SAINT version 6.01 (Bruker, 1999)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL/PC version 5.1 (Bruker, 1997)' 
_computing_publication_material   'SHELXL-97; PLATON (Spek, 1999)' 
  
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.094P)^2^+0.472P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens   'placed geometrically'
_refine_ls_hydrogen_treatment    'riding model' 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4685 
_refine_ls_number_parameters      244 
_refine_ls_number_restraints      8 
_refine_ls_R_factor_all           0.0585 
_refine_ls_R_factor_gt            0.0510 
_refine_ls_wR_factor_ref          0.148 
_refine_ls_wR_factor_gt           0.142 
_refine_ls_goodness_of_fit_ref    1.059 
_refine_ls_restrained_S_all       1.059 
_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_symetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
C1 C 0.8083(4) 1.3029(3) 0.27878(13) 0.0411(6) Uani 1 1 d . . . 
H1 H 0.8770 1.4005 0.3096 0.049 Uiso 1 1 calc R . . 
C2 C 0.6325(4) 1.3249(3) 0.23328(13) 0.0430(6) Uani 1 1 d . . . 
H2 H 0.6077 1.4239 0.2381 0.052 Uiso 1 1 calc R . . 
C3 C 0.5077(4) 1.2168(3) 0.18654(12) 0.0386(5) Uani 1 1 d . . . 
H3 H 0.4072 1.2484 0.1598 0.046 Uiso 1 1 calc R . . 
C4 C 0.5068(3) 1.0520(3) 0.17119(12) 0.0328(5) Uani 1 1 d . . . 
H4A H 0.4142 1.0054 0.1278 0.039 Uiso 1 1 calc R . . 
H4B H 0.4510 1.0127 0.2095 0.039 Uiso 1 1 calc R . . 
C5 C 0.7069(3) 0.9981(2) 0.16218(11) 0.0278(4) Uani 1 1 d . . . 
H5 H 0.6792 0.8878 0.1581 0.033 Uiso 1 1 calc R . . 
C6 C 0.8735(3) 1.0631(3) 0.22455(12) 0.0326(5) Uani 1 1 d . . . 
H6 H 0.9851 1.0059 0.2195 0.039 Uiso 1 1 calc R . . 
C7 C 0.7895(3) 1.0541(3) 0.29352(11) 0.0312(5) Uani 1 1 d . . . 
C8 C 0.7482(4) 1.1889(3) 0.32334(12) 0.0361(5) Uani 1 1 d . . . 
C9 C 0.9535(4) 1.2299(3) 0.23522(13) 0.0419(6) Uani 1 1 d . . . 
H9A H 1.0903 1.2569 0.2605 0.050 Uiso 1 1 calc R . . 
H9B H 0.9534 1.2596 0.1900 0.050 Uiso 1 1 calc R . . 
Si2 Si 0.61561(13) 1.25062(8) 0.40101(3) 0.0476(2) Uani 1 1 d . . . 
C10 C 0.5433(7) 1.4344(4) 0.39630(18) 0.0844(13) Uani 1 1 d . . . 
H10A H 0.4539 1.4226 0.3530 0.127 Uiso 1 1 calc R . . 
H10B H 0.6627 1.5077 0.3969 0.127 Uiso 1 1 calc R . . 
H10C H 0.4753 1.4691 0.4365 0.127 Uiso 1 1 calc R . . 
C11 C 0.7852(7) 1.2803(4) 0.48476(16) 0.0805(12) Uani 1 1 d . . . 
H11A H 0.8264 1.1860 0.4888 0.121 Uiso 1 1 calc R . . 
H11B H 0.7151 1.3155 0.5243 0.121 Uiso 1 1 calc R . . 
H11C H 0.9028 1.3551 0.4850 0.121 Uiso 1 1 calc R . . 
C12 C 0.3842(6) 1.1166(4) 0.39978(19) 0.0743(10) Uani 1 1 d . . . 
H12A H 0.4175 1.0193 0.4027 0.111 Uiso 1 1 calc R . . 
H12B H 0.2962 1.1060 0.3563 0.111 Uiso 1 1 calc R . . 
H12C H 0.3168 1.1539 0.4397 0.111 Uiso 1 1 calc R . . 
Si1 Si 0.74983(9) 0.86868(7) 0.31854(3) 0.03347(19) Uani 1 1 d . . . 
C13 C 0.7931(6) 0.8881(4) 0.41501(15) 0.0652(9) Uani 1 1 d . . . 
H13A H 0.9263 0.9457 0.4335 0.098 Uiso 1 1 calc R . . 
H13B H 0.7822 0.7889 0.4252 0.098 Uiso 1 1 calc R . . 
H13C H 0.6935 0.9401 0.4370 0.098 Uiso 1 1 calc R . . 
C14 C 0.4975(4) 0.7582(3) 0.28133(18) 0.0542(7) Uani 1 1 d . . . 
H14A H 0.4814 0.6626 0.2953 0.081 Uiso 1 1 calc R . . 
H14B H 0.4829 0.7401 0.2302 0.081 Uiso 1 1 calc R . . 
H14C H 0.3960 0.8141 0.2990 0.081 Uiso 1 1 calc R . . 
C15 C 0.9347(4) 0.7599(3) 0.28023(18) 0.0547(7) Uani 1 1 d . . . 
H15A H 1.0693 0.8146 0.2988 0.082 Uiso 1 1 calc R . . 
H15B H 0.9152 0.7454 0.2293 0.082 Uiso 1 1 calc R . . 
H15C H 0.9169 0.6626 0.2925 0.082 Uiso 1 1 calc R . . 
C16 C 0.7780(3) 1.0208(2) 0.09269(11) 0.0280(4) Uani 1 1 d . . . 
H16A H 0.9244 1.0515 0.1000 0.034 Uiso 1 1 calc R . . 
H16B H 0.7198 1.1024 0.0785 0.034 Uiso 1 1 calc R . . 
S S 0.71138(7) 0.85740(6) 0.02445(3) 0.02513(16) Uani 1 1 d . . . 
O1 O 0.7946(2) 0.88780(17) -0.03652(8) 0.0318(4) Uani 1 1 d . . . 
O2 O 0.5000(2) 0.80373(18) 0.01716(8) 0.0337(4) Uani 1 1 d . . . 
C1P C 0.8348(3) 0.7253(2) 0.05506(9) 0.0251(4) Uani 1 1 d D . . 
C2P C 1.0415(3) 0.7511(2) 0.06522(9) 0.0293(5) Uani 1 1 d D . . 
H2P H 1.1153 0.8388 0.0564 0.035 Uiso 1 1 calc R . . 
C3P C 1.1378(3) 0.6472(3) 0.08828(11) 0.0361(5) Uani 1 1 d D . . 
H3P H 1.2790 0.6640 0.0955 0.043 Uiso 1 1 calc R . . 
C4P C 1.0312(3) 0.5191(3) 0.10094(12) 0.0381(5) Uani 1 1 d D . . 
H4P H 1.0992 0.4485 0.1168 0.046 Uiso 1 1 calc R . . 
C5P C 0.8250(4) 0.4937(2) 0.09057(12) 0.0375(5) Uani 1 1 d D . . 
H5P H 0.7518 0.4054 0.0990 0.045 Uiso 1 1 calc R . . 
C6P C 0.7257(3) 0.5974(2) 0.06789(11) 0.0319(5) Uani 1 1 d D . . 
H6P H 0.5846 0.5811 0.0612 0.038 Uiso 1 1 calc R . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
C1 0.0567(15) 0.0271(11) 0.0356(13) 0.0042(10) 0.0038(11) 0.0009(10) 
C2 0.0683(17) 0.0325(12) 0.0341(12) 0.0106(10) 0.0130(12) 0.0190(12) 
C3 0.0450(13) 0.0477(14) 0.0312(12) 0.0137(11) 0.0112(10) 0.0230(11) 
C4 0.0301(11) 0.0386(12) 0.0312(11) 0.0080(9) 0.0078(9) 0.0084(9) 
C5 0.0326(11) 0.0265(10) 0.0272(10) 0.0081(8) 0.0102(8) 0.0079(8) 
C6 0.0310(11) 0.0362(12) 0.0324(11) 0.0094(9) 0.0063(9) 0.0080(9) 
C7 0.0325(11) 0.0339(12) 0.0273(11) 0.0074(9) 0.0011(8) 0.0072(9) 
C8 0.0467(13) 0.0325(12) 0.0281(11) 0.0063(9) 0.0010(9) 0.0071(10) 
C9 0.0393(13) 0.0459(14) 0.0360(13) 0.0103(11) 0.0021(10) -0.0060(11) 
Si2 0.0795(6) 0.0441(4) 0.0259(4) 0.0077(3) 0.0132(3) 0.0284(4) 
C10 0.157(4) 0.069(2) 0.0496(18) 0.0162(16) 0.034(2) 0.075(3) 
C11 0.126(3) 0.078(2) 0.0373(16) -0.0001(16) -0.0055(18) 0.046(2) 
C12 0.087(2) 0.090(3) 0.066(2) 0.0301(19) 0.0446(19) 0.043(2) 
Si1 0.0390(4) 0.0327(3) 0.0318(3) 0.0107(3) 0.0044(3) 0.0115(3) 
C13 0.112(3) 0.0517(17) 0.0391(15) 0.0191(13) 0.0027(16) 0.0289(18) 
C14 0.0440(14) 0.0523(16) 0.074(2) 0.0339(15) 0.0062(14) 0.0070(12) 
C15 0.0484(15) 0.0458(16) 0.077(2) 0.0183(14) 0.0156(14) 0.0205(12) 
C16 0.0316(10) 0.0267(10) 0.0272(10) 0.0070(8) 0.0090(8) 0.0060(8) 
S 0.0232(3) 0.0291(3) 0.0244(3) 0.0079(2) 0.00567(19) 0.00477(19) 
O1 0.0316(8) 0.0409(9) 0.0244(7) 0.0101(6) 0.0065(6) 0.0058(7) 
O2 0.0224(7) 0.0415(9) 0.0378(9) 0.0113(7) 0.0051(6) 0.0038(6) 
C1P 0.0259(10) 0.0264(10) 0.0238(10) 0.0048(8) 0.0077(8) 0.0062(8) 
C2P 0.0264(10) 0.0330(11) 0.0306(11) 0.0104(9) 0.0090(8) 0.0041(8) 
C3P 0.0283(11) 0.0478(14) 0.0391(13) 0.0168(11) 0.0109(9) 0.0143(10) 
C4P 0.0459(13) 0.0388(13) 0.0386(13) 0.0147(10) 0.0153(10) 0.0208(11) 
C5P 0.0471(13) 0.0274(11) 0.0413(13) 0.0107(10) 0.0167(11) 0.0063(10) 
C6P 0.0312(11) 0.0289(11) 0.0348(11) 0.0056(9) 0.0103(9) 0.0023(9) 
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
C1 C2 1.502(4) . ? 
C1 C9 1.523(4) . ? 
C1 C8 1.549(3) . ? 
C2 C3 1.338(4) . ? 
C3 C4 1.500(3) . ? 
C4 C5 1.547(3) . ? 
C5 C16 1.544(3) . ? 
C5 C6 1.549(3) . ? 
C6 C9 1.528(3) . ? 
C6 C7 1.542(3) . ? 
C7 C8 1.353(3) . ? 
C7 Si1 1.882(2) . ? 
C8 Si2 1.888(3) . ? 
Si2 C12 1.858(4) . ? 
Si2 C10 1.872(3) . ? 
Si2 C11 1.874(3) . ? 
Si1 C15 1.861(3) . ? 
Si1 C13 1.866(3) . ? 
Si1 C14 1.868(3) . ? 
C16 S 1.773(2) . ? 
S O1 1.442(2) . ? 
S O2 1.444(2) . ? 
S C1P 1.771(2) . ? 
C1P C6P 1.391(3) . ? 
C1P C2P 1.391(3) . ? 
C2P C3P 1.381(3) . ? 
C3P C4P 1.383(3) . ? 
C4P C5P 1.388(3) . ? 
C5P C6P 1.388(3) . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
C2 C1 C9 111.4(2) . . ? 
C2 C1 C8 111.9(2) . . ? 
C9 C1 C8 102.5(2) . . ? 
C3 C2 C1 125.5(2) . . ? 
C2 C3 C4 128.1(2) . . ? 
C3 C4 C5 118.0(2) . . ? 
C16 C5 C4 110.9(2) . . ? 
C16 C5 C6 111.4(2) . . ? 
C4 C5 C6 115.3(2) . . ? 
C9 C6 C7 102.7(2) . . ? 
C9 C6 C5 114.6(2) . . ? 
C7 C6 C5 109.6(2) . . ? 
C8 C7 C6 109.2(2) . . ? 
C8 C7 Si1 132.2(2) . . ? 
C6 C7 Si1 118.5(2) . . ? 
C7 C8 C1 110.0(2) . . ? 
C7 C8 Si2 131.6(2) . . ? 
C1 C8 Si2 118.0(2) . . ? 
C1 C9 C6 103.2(2) . . ? 
C12 Si2 C10 107.6(2) . . ? 
C12 Si2 C11 111.2(2) . . ? 
C10 Si2 C11 107.4(2) . . ? 
C12 Si2 C8 111.65(13) . . ? 
C10 Si2 C8 108.12(14) . . ? 
C11 Si2 C8 110.7(2) . . ? 
C15 Si1 C13 106.9(2) . . ? 
C15 Si1 C14 107.2(2) . . ? 
C13 Si1 C14 110.7(2) . . ? 
C15 Si1 C7 107.90(12) . . ? 
C13 Si1 C7 112.52(12) . . ? 
C14 Si1 C7 111.38(11) . . ? 
C5 C16 S 112.70(14) . . ? 
O1 S O2 117.66(9) . . ? 
O1 S C1P 108.36(9) . . ? 
O2 S C1P 108.06(9) . . ? 
O1 S C16 108.19(10) . . ? 
O2 S C16 109.71(10) . . ? 
C1P S C16 104.00(9) . . ? 
C6P C1P C2P 120.9(2) . . ? 
C6P C1P S 120.2(2) . . ? 
C2P C1P S 118.9(2) . . ? 
C3P C2P C1P 119.0(2) . . ? 
C2P C3P C4P 120.8(2) . . ? 
C3P C4P C5P 120.1(2) . . ? 
C6P C5P C4P 119.9(2) . . ? 
C5P C6P C1P 119.4(2) . . ? 
  
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 C1 C2 C3 57.9(3) . . . . ? 
C8 C1 C2 C3 -56.2(3) . . . . ? 
C1 C2 C3 C4 3.2(4) . . . . ? 
C2 C3 C4 C5 -46.4(3) . . . . ? 
C3 C4 C5 C16 -71.7(2) . . . . ? 
C3 C4 C5 C6 56.2(3) . . . . ? 
C16 C5 C6 C9 58.8(2) . . . . ? 
C4 C5 C6 C9 -68.7(2) . . . . ? 
C16 C5 C6 C7 173.66(17) . . . . ? 
C4 C5 C6 C7 46.1(2) . . . . ? 
C9 C6 C7 C8 22.9(2) . . . . ? 
C5 C6 C7 C8 -99.3(2) . . . . ? 
C9 C6 C7 Si1 -160.24(16) . . . . ? 
C5 C6 C7 Si1 77.5(2) . . . . ? 
C6 C7 C8 C1 -2.2(3) . . . . ? 
Si1 C7 C8 C1 -178.46(17) . . . . ? 
C6 C7 C8 Si2 171.52(18) . . . . ? 
Si1 C7 C8 Si2 -4.7(4) . . . . ? 
C2 C1 C8 C7 100.0(2) . . . . ? 
C9 C1 C8 C7 -19.4(3) . . . . ? 
C2 C1 C8 Si2 -74.7(2) . . . . ? 
C9 C1 C8 Si2 165.88(17) . . . . ? 
C2 C1 C9 C6 -87.3(2) . . . . ? 
C8 C1 C9 C6 32.5(2) . . . . ? 
C7 C6 C9 C1 -33.9(2) . . . . ? 
C5 C6 C9 C1 84.9(2) . . . . ? 
C7 C8 Si2 C12 -44.6(3) . . . . ? 
C1 C8 Si2 C12 128.8(2) . . . . ? 
C7 C8 Si2 C10 -162.7(3) . . . . ? 
C1 C8 Si2 C10 10.6(3) . . . . ? 
C7 C8 Si2 C11 79.9(3) . . . . ? 
C1 C8 Si2 C11 -106.8(2) . . . . ? 
C8 C7 Si1 C15 -155.1(2) . . . . ? 
C6 C7 Si1 C15 29.0(2) . . . . ? 
C8 C7 Si1 C13 -37.4(3) . . . . ? 
C6 C7 Si1 C13 146.60(19) . . . . ? 
C8 C7 Si1 C14 87.5(3) . . . . ? 
C6 C7 Si1 C14 -88.5(2) . . . . ? 
C4 C5 C16 S -96.08(18) . . . . ? 
C6 C5 C16 S 134.05(16) . . . . ? 
C5 C16 S O1 -176.64(14) . . . . ? 
C5 C16 S O2 53.81(17) . . . . ? 
C5 C16 S C1P -61.57(16) . . . . ? 
O1 S C1P C6P -128.85(15) . . . . ? 
O2 S C1P C6P -0.34(17) . . . . ? 
C16 S C1P C6P 116.21(16) . . . . ? 
O1 S C1P C2P 50.46(14) . . . . ? 
O2 S C1P C2P 178.97(12) . . . . ? 
C16 S C1P C2P -64.48(14) . . . . ? 
C6P C1P C2P C3P 0.08(17) . . . . ? 
S C1P C2P C3P -179.23(14) . . . . ? 
C1P C2P C3P C4P 0.22(17) . . . . ? 
C2P C3P C4P C5P -0.1(3) . . . . ? 
C3P C4P C5P C6P -0.4(3) . . . . ? 
C4P C5P C6P C1P 0.7(3) . . . . ? 
C2P C1P C6P C5P -0.5(3) . . . . ? 
S C1P C6P C5P 178.77(16) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.983 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.983 
_refine_diff_density_max    1.08 
_refine_diff_density_min   -0.35 
_refine_diff_density_rms    0.07 


#===END