# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Bob Schroeder'
_publ_contact_author_email       r.ashraf@imperial.ac.uk
loop_
_publ_author_name
'Bob Schroeder'
'Raja Ashraf'
'Stuart Thomas'
'Andrew White'
'Laure Biniek'
'Christian Nielsen'
'Weimin Zhang'
'Zheng Huang'
'Pabitra Shakya Tuladhar'
'Scott Watkins'
'Thomas Anthopoulos'
'James R. Durrant'
'Iain McCulloch'

data_5
_database_code_depnum_ccdc_archive 'CCDC 881354'
#TrackingRef '- CIF Revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H88 S4 Si4'
_chemical_formula_sum            'C52 H88 S4 Si4'
_chemical_formula_weight         953.82

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

_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                   11.9054(4)
_cell_length_b                   11.9347(4)
_cell_length_c                   12.3649(4)
_cell_angle_alpha                64.485(3)
_cell_angle_beta                 64.935(3)
_cell_angle_gamma                85.259(3)
_cell_volume                     1425.49(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    173
_cell_measurement_reflns_used    5721
_cell_measurement_theta_min      3.2193
_cell_measurement_theta_max      32.5666

_exptl_crystal_description       blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           ?

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15902
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         32.64
_reflns_number_total             9276
_reflns_number_gt                6934
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit S are based on F^2^, conventional
<i>R</i>-factors <i>R</i> 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 <i>R</i>-factors(gt) <i>etc</i>. and is not relevant to the choice
of reflections for refinement. <i>R</i>-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.

The ends of both unique octyl chains were found to be disordered. For the
C(15)-based chain, three orientations of ca. 49, 32 and 19% occupancy were
found for the C(18) to C(22) portion, whilst for the C(23)-based chain two
orientations of ca. 59 and 41% occupancy were found for the C(28) to C(30)
portion. In both cases the geometries of the partial occupancy orientations
were optimised, the thermal parameters of adjacent atoms were restrained to be
similar, and only the atoms of the major occupancy orientation were refined
anisotropically (the remainder were refined isotropically).

The following restraints were used

SADI C17 C18 C18 C19 C19 C20 C20 C21 C21 C22 =
C17 C18' C18' C19' C19' C20' C20' C21' C21' C22' =
C17 C18" C18" C19" C19" C20" C20" C21" C21" C22"
SADI C16 C18 C17 C19 C18 C20 C19 C21 C20 C22 =
C16 C18' C17 C19' C18' C20' C19' C21' C20' C22' =
C16 C18" C17 C19" C18" C20" C19" C21" C20" C22"
SIMU 0.02 0.02 1 C18 > C22"
SUMP 1 0 1 3 1 4 1 5

SADI C27 C28 C28 C29 C29 C30 =
C27 C28' C28' C29' C29' C30'
SADI C26 C28 C27 C29 C28 C30 =
C26 C28' C27 C29' C28' C30'
SIMU 0.02 0.02 1 C28 > C30'
;

_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^)+(0.0681P)^2^+0.2199P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9276
_refine_ls_number_parameters     327
_refine_ls_number_restraints     305
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.174
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.66706(4) 0.14370(4) 0.17782(5) 0.03623(12) Uani 1 1 d . . .
C2 C 0.50884(15) 0.15254(15) 0.25460(17) 0.0329(3) Uani 1 1 d . . .
C3 C 0.49135(16) 0.26709(15) 0.25761(16) 0.0321(3) Uani 1 1 d . . .
H3A H 0.4108 0.2903 0.2953 0.038 Uiso 1 1 calc R . .
C4 C 0.60357(15) 0.34796(14) 0.19969(16) 0.0304(3) Uani 1 1 d . . .
Si5 Si 0.66188(4) 0.50821(4) 0.16202(4) 0.02914(11) Uani 1 1 d . . .
C6 C 0.82886(15) 0.48147(15) 0.08182(16) 0.0309(3) Uani 1 1 d . . .
C7 C 0.82882(15) 0.36204(15) 0.08999(16) 0.0315(3) Uani 1 1 d . . .
C8 C 0.70647(15) 0.29057(14) 0.15272(16) 0.0306(3) Uani 1 1 d . . .
C9 C 0.95474(15) 0.53731(14) 0.01885(16) 0.0308(3) Uani 1 1 d . . .
S10 S 0.97580(4) 0.31803(4) 0.02441(4) 0.03510(11) Uani 1 1 d . . .
Si11 Si 0.38953(5) 0.01782(4) 0.32397(5) 0.03548(13) Uani 1 1 d . . .
C12 C 0.3932(3) -0.1079(2) 0.4767(3) 0.0788(9) Uani 1 1 d . . .
H12A H 0.3733 -0.0762 0.5430 0.118 Uiso 1 1 calc R . .
H12B H 0.4766 -0.1350 0.4555 0.118 Uiso 1 1 calc R . .
H12C H 0.3314 -0.1789 0.5123 0.118 Uiso 1 1 calc R . .
C13 C 0.4271(3) -0.0414(3) 0.1976(3) 0.0733(8) Uani 1 1 d . . .
H13A H 0.5084 -0.0730 0.1800 0.110 Uiso 1 1 calc R . .
H13B H 0.4299 0.0267 0.1153 0.110 Uiso 1 1 calc R . .
H13C H 0.3626 -0.1091 0.2308 0.110 Uiso 1 1 calc R . .
C14 C 0.2353(2) 0.0782(2) 0.3604(3) 0.0606(6) Uani 1 1 d . . .
H14A H 0.2172 0.1089 0.4273 0.091 Uiso 1 1 calc R . .
H14B H 0.1702 0.0108 0.3943 0.091 Uiso 1 1 calc R . .
H14C H 0.2371 0.1468 0.2789 0.091 Uiso 1 1 calc R . .
C15 C 0.61762(17) 0.64189(16) 0.04158(18) 0.0378(4) Uani 1 1 d . . .
H15A H 0.6791 0.7161 -0.0002 0.045 Uiso 1 1 calc R . .
H15B H 0.6244 0.6203 -0.0296 0.045 Uiso 1 1 calc R . .
C16 C 0.4865(2) 0.6778(2) 0.1004(2) 0.0515(5) Uani 1 1 d D A .
H16A H 0.4820 0.7076 0.1654 0.062 Uiso 1 1 calc R . .
H16B H 0.4733 0.7484 0.0283 0.062 Uiso 1 1 calc R . .
C17 C 0.3832(2) 0.5741(2) 0.1678(3) 0.0579(6) Uani 1 1 d D . .
H17A H 0.3973 0.5383 0.1049 0.069 Uiso 0.493(3) 1 calc PR A 1
H17B H 0.3947 0.5083 0.2441 0.069 Uiso 0.493(3) 1 calc PR A 1
H17C H 0.3984 0.5027 0.2335 0.069 Uiso 0.323(6) 1 d PR B 2
H17D H 0.3809 0.5505 0.1037 0.069 Uiso 0.323(6) 1 d PR B 2
H17E H 0.3894 0.5072 0.2433 0.069 Uiso 0.184(5) 1 d PR C 3
H17F H 0.3865 0.5421 0.1075 0.069 Uiso 0.184(5) 1 d PR C 3
C18 C 0.2486(4) 0.5941(9) 0.2188(11) 0.060(2) Uani 0.493(3) 1 d PDU A 1
H18A H 0.2321 0.6561 0.1441 0.072 Uiso 0.493(3) 1 calc PR A 1
H18B H 0.2303 0.6287 0.2835 0.072 Uiso 0.493(3) 1 calc PR A 1
C19 C 0.1609(5) 0.4706(6) 0.2868(7) 0.0727(16) Uani 0.493(3) 1 d PDU A 1
H19A H 0.1840 0.4340 0.2231 0.087 Uiso 0.493(3) 1 calc PR A 1
H19B H 0.1759 0.4107 0.3635 0.087 Uiso 0.493(3) 1 calc PR A 1
C20 C 0.0282(5) 0.4834(6) 0.3331(6) 0.0792(18) Uani 0.493(3) 1 d PD A 1
H20A H 0.0114 0.5311 0.2544 0.095 Uiso 0.493(3) 1 calc PR A 1
H20B H 0.0088 0.5339 0.3833 0.095 Uiso 0.493(3) 1 calc PR A 1
C21 C -0.0602(10) 0.3634(11) 0.4197(11) 0.119(3) Uani 0.493(3) 1 d PDU A 1
H21A H -0.0438 0.3149 0.4985 0.143 Uiso 0.493(3) 1 calc PR A 1
H21B H -0.1469 0.3844 0.4515 0.143 Uiso 0.493(3) 1 calc PR A 1
C22 C -0.0506(7) 0.2824(7) 0.3522(7) 0.095(2) Uani 0.493(3) 1 d PD A 1
H22A H -0.1123 0.2079 0.4138 0.143 Uiso 0.493(3) 1 calc PR A 1
H22B H 0.0335 0.2570 0.3246 0.143 Uiso 0.493(3) 1 calc PR A 1
H22C H -0.0668 0.3293 0.2739 0.143 Uiso 0.493(3) 1 calc PR A 1
C18' C 0.2539(9) 0.6188(15) 0.219(3) 0.076(6) Uiso 0.323(6) 1 d PDU A 2
H18C H 0.2586 0.6758 0.2561 0.091 Uiso 0.323(6) 1 calc PR B 2
H18D H 0.2345 0.6678 0.1418 0.091 Uiso 0.323(6) 1 calc PR B 2
C19' C 0.1460(7) 0.5142(8) 0.3241(8) 0.061(2) Uiso 0.323(6) 1 d PDU A 2
H19C H 0.1660 0.4634 0.4000 0.073 Uiso 0.323(6) 1 calc PR B 2
H19D H 0.0694 0.5522 0.3571 0.073 Uiso 0.323(6) 1 calc PR B 2
C20' C 0.1207(7) 0.4304(8) 0.2737(9) 0.063(2) Uiso 0.323(6) 1 d PDU A 2
H20C H 0.1985 0.3952 0.2377 0.076 Uiso 0.323(6) 1 calc PR B 2
H20D H 0.0986 0.4813 0.1995 0.076 Uiso 0.323(6) 1 calc PR B 2
C21' C 0.0149(9) 0.3207(9) 0.3788(13) 0.074(3) Uiso 0.323(6) 1 d PDU A 2
H21C H 0.0226 0.2547 0.3488 0.088 Uiso 0.323(6) 1 calc PR B 2
H21D H 0.0216 0.2840 0.4642 0.088 Uiso 0.323(6) 1 calc PR B 2
C22' C -0.1066(10) 0.3683(16) 0.3970(17) 0.117(5) Uiso 0.323(6) 1 d PDU A 2
H22D H -0.1739 0.3001 0.4653 0.176 Uiso 0.323(6) 1 calc PR B 2
H22E H -0.1141 0.4014 0.3130 0.176 Uiso 0.323(6) 1 calc PR B 2
H22F H -0.1129 0.4350 0.4247 0.176 Uiso 0.323(6) 1 calc PR B 2
C18" C 0.2590(9) 0.6241(15) 0.235(2) 0.057(5) Uiso 0.184(5) 1 d PDU A 3
H18E H 0.2462 0.6089 0.3249 0.068 Uiso 0.184(5) 1 calc PR C 3
H18F H 0.2649 0.7153 0.1816 0.068 Uiso 0.184(5) 1 calc PR C 3
C19" C 0.1497(10) 0.5578(12) 0.2446(16) 0.069(4) Uiso 0.184(5) 1 d PDU A 3
H19E H 0.1662 0.5677 0.1552 0.083 Uiso 0.184(5) 1 calc PR C 3
H19F H 0.0735 0.5968 0.2763 0.083 Uiso 0.184(5) 1 calc PR C 3
C20" C 0.1275(16) 0.4187(13) 0.339(2) 0.078(5) Uiso 0.184(5) 1 d PDU A 3
H20E H 0.1029 0.4066 0.4309 0.094 Uiso 0.184(5) 1 calc PR C 3
H20F H 0.2042 0.3788 0.3116 0.094 Uiso 0.184(5) 1 calc PR C 3
C21" C 0.018(2) 0.360(2) 0.331(2) 0.119(9) Uiso 0.184(5) 1 d PDU A 3
H21E H -0.0291 0.4265 0.2936 0.143 Uiso 0.184(5) 1 calc PR C 3
H21F H 0.0522 0.3168 0.2727 0.143 Uiso 0.184(5) 1 calc PR C 3
C22" C -0.0651(16) 0.2702(18) 0.4678(17) 0.088(6) Uiso 0.184(5) 1 d PD A 3
H22G H -0.1283 0.2241 0.4660 0.131 Uiso 0.184(5) 1 calc PR C 3
H22H H -0.1064 0.3156 0.5211 0.131 Uiso 0.184(5) 1 calc PR C 3
H22I H -0.0154 0.2112 0.5070 0.131 Uiso 0.184(5) 1 calc PR C 3
C23 C 0.63141(16) 0.53179(16) 0.31168(16) 0.0352(4) Uani 1 1 d . . .
H23A H 0.5410 0.5358 0.3578 0.042 Uiso 1 1 calc R . .
H23B H 0.6544 0.4592 0.3737 0.042 Uiso 1 1 calc R . .
C24 C 0.70542(18) 0.65186(17) 0.27560(17) 0.0396(4) Uani 1 1 d . . .
H24A H 0.7954 0.6486 0.2264 0.048 Uiso 1 1 calc R . .
H24B H 0.6804 0.7241 0.2153 0.048 Uiso 1 1 calc R . .
C25 C 0.6871(2) 0.6735(2) 0.39428(19) 0.0505(5) Uani 1 1 d . . .
H25A H 0.7208 0.6062 0.4497 0.061 Uiso 1 1 calc R . .
H25B H 0.5965 0.6680 0.4489 0.061 Uiso 1 1 calc R . .
C26 C 0.7511(2) 0.8009(2) 0.3550(2) 0.0564(6) Uani 1 1 d D D .
H26A H 0.7224 0.8675 0.2936 0.068 Uiso 1 1 calc R . .
H26B H 0.7237 0.8141 0.4358 0.068 Uiso 1 1 calc R . .
C27 C 0.8912(2) 0.8144(2) 0.2898(2) 0.0598(6) Uani 1 1 d D . .
H27A H 0.9212 0.8043 0.2070 0.072 Uiso 0.591(5) 1 calc PR D 1
H27B H 0.9225 0.7498 0.3501 0.072 Uiso 0.591(5) 1 calc PR D 1
H27C H 0.9133 0.7777 0.2291 0.072 Uiso 0.409(5) 1 d PR D 2
H27D H 0.9154 0.7610 0.3586 0.072 Uiso 0.409(5) 1 d PR D 2
C28 C 0.9410(4) 0.9521(4) 0.2571(4) 0.0558(11) Uani 0.591(5) 1 d PDU D 1
H28A H 0.9103 1.0154 0.1953 0.067 Uiso 0.591(5) 1 calc PR D 1
H28B H 0.9058 0.9623 0.3402 0.067 Uiso 0.591(5) 1 calc PR D 1
C29 C 1.0830(4) 0.9765(4) 0.1953(4) 0.0604(12) Uani 0.591(5) 1 d PDU D 1
H29A H 1.1065 1.0570 0.1901 0.072 Uiso 0.591(5) 1 calc PR D 1
H29B H 1.1135 0.9099 0.2547 0.072 Uiso 0.591(5) 1 calc PR D 1
C30 C 1.1476(4) 0.9814(5) 0.0598(5) 0.0688(14) Uani 0.591(5) 1 d PDU D 1
H30A H 1.2382 0.9976 0.0273 0.103 Uiso 0.591(5) 1 calc PR D 1
H30B H 1.1199 1.0486 -0.0007 0.103 Uiso 0.591(5) 1 calc PR D 1
H30C H 1.1273 0.9013 0.0641 0.103 Uiso 0.591(5) 1 calc PR D 1
C28' C 0.9699(5) 0.9279(6) 0.2180(7) 0.0522(15) Uiso 0.409(5) 1 d PDU D 2
H28C H 0.9555 0.9653 0.2796 0.063 Uiso 0.409(5) 1 calc PR D 2
H28D H 0.9431 0.9850 0.1495 0.063 Uiso 0.409(5) 1 calc PR D 2
C29' C 1.1101(5) 0.9256(6) 0.1491(7) 0.0599(16) Uiso 0.409(5) 1 d PDU D 2
H29C H 1.1406 0.8767 0.2170 0.072 Uiso 0.409(5) 1 calc PR D 2
H29D H 1.1262 0.8828 0.0917 0.072 Uiso 0.409(5) 1 calc PR D 2
C30' C 1.1810(6) 1.0532(6) 0.0666(6) 0.0644(18) Uiso 0.409(5) 1 d PD D 2
H30D H 1.2702 1.0467 0.0232 0.097 Uiso 0.409(5) 1 calc PR D 2
H30E H 1.1682 1.0948 0.1234 0.097 Uiso 0.409(5) 1 calc PR D 2
H30F H 1.1514 1.1020 -0.0011 0.097 Uiso 0.409(5) 1 calc PR D 2

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
S1 0.0346(2) 0.0284(2) 0.0435(2) -0.01815(17) -0.01178(18) -0.00021(16)
C2 0.0329(8) 0.0315(8) 0.0334(8) -0.0133(6) -0.0134(7) -0.0018(6)
C3 0.0313(8) 0.0309(7) 0.0337(8) -0.0138(6) -0.0136(6) 0.0008(6)
C4 0.0320(8) 0.0270(7) 0.0319(8) -0.0128(6) -0.0129(6) 0.0003(6)
Si5 0.0293(2) 0.0253(2) 0.0303(2) -0.01255(17) -0.00990(17) 0.00086(16)
C6 0.0298(7) 0.0286(7) 0.0313(8) -0.0131(6) -0.0101(6) 0.0006(6)
C7 0.0298(8) 0.0280(7) 0.0338(8) -0.0137(6) -0.0105(6) 0.0012(6)
C8 0.0329(8) 0.0257(7) 0.0318(8) -0.0121(6) -0.0124(6) -0.0007(6)
C9 0.0315(8) 0.0254(7) 0.0322(8) -0.0121(6) -0.0106(6) -0.0006(6)
S10 0.0304(2) 0.02649(19) 0.0440(2) -0.01726(17) -0.00985(17) 0.00061(15)
Si11 0.0361(3) 0.0311(2) 0.0387(3) -0.0137(2) -0.0160(2) -0.00363(19)
C12 0.0770(18) 0.0579(14) 0.0747(17) 0.0125(13) -0.0462(15) -0.0243(13)
C13 0.0776(17) 0.0694(16) 0.0743(17) -0.0501(14) -0.0101(13) -0.0184(13)
C14 0.0429(11) 0.0611(14) 0.0864(18) -0.0403(13) -0.0264(12) 0.0014(10)
C15 0.0437(10) 0.0318(8) 0.0344(9) -0.0118(7) -0.0163(7) 0.0037(7)
C16 0.0578(13) 0.0413(10) 0.0528(12) -0.0164(9) -0.0274(10) 0.0148(9)
C17 0.0502(12) 0.0634(14) 0.0669(15) -0.0320(12) -0.0286(11) 0.0122(11)
C18 0.034(2) 0.087(5) 0.055(3) -0.029(4) -0.021(2) 0.016(2)
C19 0.076(4) 0.072(4) 0.081(4) -0.049(4) -0.027(3) 0.004(3)
C20 0.071(4) 0.094(5) 0.079(4) -0.038(4) -0.038(3) 0.015(3)
C21 0.112(7) 0.133(8) 0.113(7) -0.058(6) -0.038(6) -0.011(7)
C22 0.078(4) 0.101(5) 0.091(5) -0.023(4) -0.038(4) -0.013(4)
C23 0.0384(9) 0.0316(8) 0.0303(8) -0.0125(6) -0.0100(7) -0.0026(7)
C24 0.0445(10) 0.0366(9) 0.0317(8) -0.0154(7) -0.0087(7) -0.0068(7)
C25 0.0562(12) 0.0494(11) 0.0360(10) -0.0222(9) -0.0039(9) -0.0167(9)
C26 0.0581(13) 0.0541(12) 0.0497(12) -0.0293(10) -0.0060(10) -0.0175(10)
C27 0.0580(14) 0.0648(14) 0.0527(13) -0.0173(11) -0.0261(11) -0.0104(11)
C28 0.048(2) 0.062(2) 0.054(2) -0.037(2) -0.0032(17) -0.0174(17)
C29 0.055(2) 0.074(3) 0.058(2) -0.030(2) -0.0249(19) -0.011(2)
C30 0.056(2) 0.088(3) 0.061(3) -0.040(3) -0.014(2) -0.006(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
S1 C8 1.7125(16) . ?
S1 C2 1.7317(17) . ?
C2 C3 1.380(2) . ?
C2 Si11 1.8697(16) . ?
C3 C4 1.427(2) . ?
C4 C8 1.381(2) . ?
C4 Si5 1.8801(16) . ?
Si5 C23 1.8702(17) . ?
Si5 C15 1.8761(18) . ?
Si5 C6 1.8800(17) . ?
C6 C7 1.385(2) . ?
C6 C9 1.423(2) . ?
C7 C8 1.459(2) . ?
C7 S10 1.7344(16) . ?
C9 C9 1.395(3) 2_765 ?
C9 S10 1.7368(16) 2_765 ?
S10 C9 1.7368(16) 2_765 ?
Si11 C12 1.854(2) . ?
Si11 C13 1.857(2) . ?
Si11 C14 1.858(2) . ?
C15 C16 1.531(3) . ?
C16 C17 1.495(3) . ?
C17 C18 1.494(6) . ?
C17 C18' 1.544(12) . ?
C17 C18" 1.572(12) . ?
C18 C19 1.554(9) . ?
C19 C20 1.455(7) . ?
C20 C21 1.510(9) . ?
C21 C22 1.496(10) . ?
C18' C19' 1.534(12) . ?
C19' C20' 1.491(10) . ?
C20' C21' 1.552(10) . ?
C21' C22' 1.471(12) . ?
C18" C19" 1.513(13) . ?
C19" C20" 1.526(13) . ?
C20" C21" 1.593(14) . ?
C21" C22" 1.480(15) . ?
C23 C24 1.534(2) . ?
C24 C25 1.521(3) . ?
C25 C26 1.539(3) . ?
C26 C27 1.501(3) . ?
C27 C28' 1.403(6) . ?
C27 C28 1.613(4) . ?
C28 C29 1.524(5) . ?
C29 C30 1.494(6) . ?
C28' C29' 1.523(8) . ?
C29' C30' 1.489(8) . ?

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
C8 S1 C2 92.38(8) . . ?
C3 C2 S1 109.68(12) . . ?
C3 C2 Si11 128.95(13) . . ?
S1 C2 Si11 121.34(10) . . ?
C2 C3 C4 114.83(15) . . ?
C8 C4 C3 110.27(14) . . ?
C8 C4 Si5 107.67(11) . . ?
C3 C4 Si5 142.05(13) . . ?
C23 Si5 C15 111.20(8) . . ?
C23 Si5 C6 110.89(8) . . ?
C15 Si5 C6 111.86(8) . . ?
C23 Si5 C4 114.66(7) . . ?
C15 Si5 C4 115.28(8) . . ?
C6 Si5 C4 91.47(7) . . ?
C7 C6 C9 108.78(14) . . ?
C7 C6 Si5 107.89(12) . . ?
C9 C6 Si5 143.31(13) . . ?
C6 C7 C8 116.15(15) . . ?
C6 C7 S10 114.86(12) . . ?
C8 C7 S10 128.98(12) . . ?
C4 C8 C7 116.80(14) . . ?
C4 C8 S1 112.84(12) . . ?
C7 C8 S1 130.36(13) . . ?
C9 C9 C6 115.26(18) 2_765 . ?
C9 C9 S10 110.62(16) 2_765 2_765 ?
C6 C9 S10 134.12(13) . 2_765 ?
C7 S10 C9 90.48(8) . 2_765 ?
C12 Si11 C13 109.79(15) . . ?
C12 Si11 C14 111.19(14) . . ?
C13 Si11 C14 110.73(13) . . ?
C12 Si11 C2 109.52(10) . . ?
C13 Si11 C2 108.63(10) . . ?
C14 Si11 C2 106.91(9) . . ?
C16 C15 Si5 115.70(13) . . ?
C17 C16 C15 114.45(17) . . ?
C18 C17 C16 122.4(4) . . ?
C16 C17 C18' 111.5(5) . . ?
C16 C17 C18" 106.8(5) . . ?
C17 C18 C19 111.8(6) . . ?
C20 C19 C18 115.2(6) . . ?
C19 C20 C21 116.4(7) . . ?
C22 C21 C20 114.4(7) . . ?
C19' C18' C17 115.0(11) . . ?
C20' C19' C18' 113.3(11) . . ?
C19' C20' C21' 114.9(7) . . ?
C22' C21' C20' 109.0(9) . . ?
C19" C18" C17 109.6(11) . . ?
C18" C19" C20" 111.6(12) . . ?
C19" C20" C21" 105.9(12) . . ?
C22" C21" C20" 106.7(13) . . ?
C24 C23 Si5 112.17(11) . . ?
C25 C24 C23 114.34(14) . . ?
C24 C25 C26 113.36(16) . . ?
C27 C26 C25 114.6(2) . . ?
C28' C27 C26 125.3(3) . . ?
C26 C27 C28 107.5(2) . . ?
C29 C28 C27 113.0(3) . . ?
C30 C29 C28 114.6(3) . . ?
C27 C28' C29' 118.4(5) . . ?
C30' C29' C28' 112.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.890
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.057

#===END