# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Henry N.C. Wong'
'Siu Hin Chan'
'Xiao-Ming Chen'
'Nan Yan Fu'
'Hung Kay Lee'
'Yu Man Wang'

_publ_contact_author_name        'Prof Henry N.C. Wong'
_publ_contact_author_address     
;
Department of Chemistry
The Chinese University of Hong Kong
Shatin, New Territories
Hong Kong SAR
CHINA
;

_publ_contact_author_email       HNCWONG@CUHK.EDU.HK

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
A Soluble Pentacene: Synthesis, EPR and
Electrochemical Studies of 2,3,9,10-Tetrakis(trimethylsilyl)pentacene
;

data_sim
_database_code_depnum_ccdc_archive 'CCDC 246839'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H60 Si4'
_chemical_formula_weight         653.24

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   16.574(4)
_cell_length_b                   13.868(3)
_cell_length_c                   18.762(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.71(2)
_cell_angle_gamma                90.00
_cell_volume                     4291.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  0.9380
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(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 Apex CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46139
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         28.00
_reflns_number_total             10359
_reflns_number_gt                8207
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART for Windows NT, Bruker AXS Inc.,  1998.'
_computing_cell_refinement       
'SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., 1997.'
_computing_data_reduction        
'SAINT-PLUS for Windows NT, Ver. 6.0, Bruker AXS Inc., 1997.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'XP-Interactive Molecular Graphics, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'

_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^)+(0.1250P)^2^+2.5699P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10359
_refine_ls_number_parameters     415
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.2088
_refine_ls_wR_factor_gt          0.1915
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.070
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.67335(4) 0.43630(4) 0.04831(3) 0.03027(16) Uani 1 1 d . . .
Si2 Si 0.81587(4) 0.57635(4) 0.18091(3) 0.03184(17) Uani 1 1 d . . .
Si3 Si 0.62692(5) 1.20637(6) -0.39284(4) 0.0445(2) Uani 1 1 d . . .
Si4 Si 0.76719(6) 1.34636(7) -0.25848(4) 0.0615(3) Uani 1 1 d . . .
C1 C 0.67596(12) 0.57044(13) 0.06553(10) 0.0239(4) Uani 1 1 d . . .
C2 C 0.61915(12) 0.62206(14) 0.02206(10) 0.0227(4) Uani 1 1 d . . .
H2A H 0.5840 0.5875 -0.0119 0.027 Uiso 1 1 calc R . .
C3 C 0.61032(11) 0.72355(13) 0.02522(10) 0.0203(4) Uani 1 1 d . . .
C4 C 0.55218(11) 0.77437(13) -0.02126(9) 0.0192(3) Uani 1 1 d . . .
H4A H 0.5170 0.7398 -0.0552 0.023 Uiso 1 1 calc R . .
C5 C 0.54629(10) 0.87282(13) -0.01761(9) 0.0173(3) Uani 1 1 d . . .
C6 C 0.48797(10) 0.93073(12) -0.06802(9) 0.0170(3) Uani 1 1 d . . .
H6A H 0.4689 0.8882 -0.1094 0.020 Uiso 1 1 calc R . .
C7 C 0.53559(10) 1.01296(12) -0.09665(9) 0.0176(3) Uani 1 1 d . . .
C8 C 0.53257(11) 1.03542(13) -0.16779(10) 0.0198(4) Uani 1 1 d . . .
H8A H 0.4962 1.0016 -0.2013 0.024 Uiso 1 1 calc R . .
C9 C 0.58294(11) 1.10866(13) -0.19244(10) 0.0219(4) Uani 1 1 d . . .
C10 C 0.58330(13) 1.13227(15) -0.26588(11) 0.0269(4) Uani 1 1 d . . .
H10A H 0.5461 1.0999 -0.2995 0.032 Uiso 1 1 calc R . .
C11 C 0.63478(15) 1.19978(16) -0.29137(12) 0.0326(5) Uani 1 1 d . . .
C12 C 0.69117(15) 1.24969(16) -0.23998(12) 0.0348(5) Uani 1 1 d . . .
C13 C 0.68958(13) 1.22790(15) -0.16841(12) 0.0295(4) Uani 1 1 d . . .
H13A H 0.7258 1.2614 -0.1346 0.035 Uiso 1 1 calc R . .
C14 C 0.63697(12) 1.15822(13) -0.14232(10) 0.0223(4) Uani 1 1 d . . .
C15 C 0.63826(11) 1.13538(13) -0.06861(10) 0.0212(4) Uani 1 1 d . . .
H15A H 0.6738 1.1693 -0.0345 0.025 Uiso 1 1 calc R . .
C16 C 0.58881(11) 1.06494(12) -0.04593(10) 0.0182(3) Uani 1 1 d . . .
C17 C 0.59046(10) 1.03395(12) 0.03163(9) 0.0176(3) Uani 1 1 d . . .
H17A H 0.6396 1.0626 0.0589 0.021 Uiso 1 1 calc R . .
C18 C 0.59919(11) 0.92518(12) 0.03301(9) 0.0182(3) Uani 1 1 d . . .
C19 C 0.65596(11) 0.87752(14) 0.07778(10) 0.0213(4) Uani 1 1 d . . .
H19A H 0.6913 0.9130 0.1110 0.026 Uiso 1 1 calc R . .
C20 C 0.66262(11) 0.77555(13) 0.07510(10) 0.0219(4) Uani 1 1 d . . .
C21 C 0.72059(12) 0.72288(14) 0.12044(10) 0.0258(4) Uani 1 1 d . . .
H21A H 0.7555 0.7576 0.1545 0.031 Uiso 1 1 calc R . .
C22 C 0.72888(13) 0.62357(15) 0.11762(10) 0.0261(4) Uani 1 1 d . . .
C23 C 0.62216(19) 0.3740(2) 0.11973(16) 0.0544(8) Uani 1 1 d . . .
H23A H 0.6210 0.3044 0.1106 0.082 Uiso 1 1 calc R . .
H23B H 0.5666 0.3981 0.1195 0.082 Uiso 1 1 calc R . .
H23C H 0.6520 0.3868 0.1665 0.082 Uiso 1 1 calc R . .
C24 C 0.77549(17) 0.38254(19) 0.03894(17) 0.0488(7) Uani 1 1 d . . .
H24A H 0.7698 0.3131 0.0303 0.073 Uiso 1 1 calc R . .
H24B H 0.8111 0.3935 0.0831 0.073 Uiso 1 1 calc R . .
H24C H 0.7990 0.4129 -0.0014 0.073 Uiso 1 1 calc R . .
C25 C 0.61161(16) 0.41239(16) -0.03902(13) 0.0371(5) Uani 1 1 d . . .
H25A H 0.6099 0.3429 -0.0483 0.056 Uiso 1 1 calc R . .
H25B H 0.6362 0.4453 -0.0777 0.056 Uiso 1 1 calc R . .
H25C H 0.5563 0.4365 -0.0367 0.056 Uiso 1 1 calc R . .
C26 C 0.8355(2) 0.6631(2) 0.25697(17) 0.0732(12) Uani 1 1 d . . .
H26A H 0.8803 0.6392 0.2903 0.110 Uiso 1 1 calc R . .
H26B H 0.7867 0.6693 0.2820 0.110 Uiso 1 1 calc R . .
H26C H 0.8499 0.7262 0.2384 0.110 Uiso 1 1 calc R . .
C27 C 0.90846(16) 0.5712(2) 0.13204(16) 0.0478(6) Uani 1 1 d . . .
H27A H 0.9541 0.5465 0.1641 0.072 Uiso 1 1 calc R . .
H27B H 0.9213 0.6360 0.1157 0.072 Uiso 1 1 calc R . .
H27C H 0.8986 0.5283 0.0906 0.072 Uiso 1 1 calc R . .
C28 C 0.79891(18) 0.4588(2) 0.22531(15) 0.0507(7) Uani 1 1 d . . .
H28A H 0.8475 0.4413 0.2568 0.076 Uiso 1 1 calc R . .
H28B H 0.7877 0.4087 0.1888 0.076 Uiso 1 1 calc R . .
H28C H 0.7526 0.4645 0.2537 0.076 Uiso 1 1 calc R . .
C29 C 0.7075(3) 1.1291(4) -0.4242(2) 0.0841(13) Uani 1 1 d . . .
H29A H 0.7046 1.1315 -0.4766 0.126 Uiso 1 1 calc R . .
H29B H 0.6999 1.0625 -0.4087 0.126 Uiso 1 1 calc R . .
H29C H 0.7607 1.1525 -0.4038 0.126 Uiso 1 1 calc R . .
C30 C 0.6326(4) 1.3290(3) -0.4316(2) 0.1053(19) Uani 1 1 d . . .
H30A H 0.6279 1.3245 -0.4840 0.158 Uiso 1 1 calc R . .
H30B H 0.6847 1.3585 -0.4146 0.158 Uiso 1 1 calc R . .
H30C H 0.5883 1.3686 -0.4168 0.158 Uiso 1 1 calc R . .
C31 C 0.5276(2) 1.1551(3) -0.43044(15) 0.0696(10) Uani 1 1 d . . .
H31A H 0.5234 1.1585 -0.4828 0.104 Uiso 1 1 calc R . .
H31B H 0.4834 1.1921 -0.4127 0.104 Uiso 1 1 calc R . .
H31C H 0.5240 1.0877 -0.4155 0.104 Uiso 1 1 calc R . .
C32 C 0.7141(4) 1.4635(3) -0.2770(3) 0.1072(18) Uani 1 1 d . . .
H32A H 0.7537 1.5132 -0.2863 0.161 Uiso 1 1 calc R . .
H32B H 0.6862 1.4822 -0.2354 0.161 Uiso 1 1 calc R . .
H32C H 0.6743 1.4567 -0.3190 0.161 Uiso 1 1 calc R . .
C33 C 0.8381(3) 1.3667(3) -0.1762(2) 0.0848(14) Uani 1 1 d . . .
H33A H 0.8685 1.3073 -0.1640 0.127 Uiso 1 1 calc R . .
H33B H 0.8071 1.3848 -0.1364 0.127 Uiso 1 1 calc R . .
H33C H 0.8760 1.4186 -0.1850 0.127 Uiso 1 1 calc R . .
C34 C 0.8324(3) 1.3132(4) -0.3286(3) 0.128(3) Uani 1 1 d . . .
H34A H 0.8594 1.2517 -0.3162 0.192 Uiso 1 1 calc R . .
H34B H 0.8734 1.3634 -0.3324 0.192 Uiso 1 1 calc R . .
H34C H 0.7992 1.3067 -0.3746 0.192 Uiso 1 1 calc R . .
C35 C 0.9745(19) 1.130(2) 0.2852(9) 0.099(5) Uani 0.50 1 d PDU A 1
H35A H 0.9755 1.1727 0.3267 0.149 Uiso 0.50 1 calc PR A 1
H35B H 1.0285 1.1273 0.2683 0.149 Uiso 0.50 1 calc PR A 1
H35C H 0.9586 1.0648 0.2989 0.149 Uiso 0.50 1 calc PR A 1
C36 C 0.9147(9) 1.1668(11) 0.2265(5) 0.176(6) Uani 0.50 1 d PDU A 1
H36A H 0.9295 1.2330 0.2130 0.211 Uiso 0.50 1 calc PR A 1
H36B H 0.8597 1.1684 0.2427 0.211 Uiso 0.50 1 calc PR A 1
C37 C 0.9165(10) 1.0997(9) 0.1634(6) 0.156(4) Uani 0.50 1 d PDU A 1
H37A H 0.9660 1.1114 0.1391 0.188 Uiso 0.50 1 calc PR A 1
H37B H 0.9170 1.0319 0.1797 0.188 Uiso 0.50 1 calc PR A 1
C38 C 0.8430(9) 1.1182(13) 0.1129(7) 0.209(7) Uani 0.50 1 d PDU A 1
H38B H 0.8433 1.1856 0.0956 0.250 Uiso 0.50 1 calc PR A 1
H4AB H 0.7936 1.1084 0.1376 0.250 Uiso 0.50 1 calc PR A 1
C39 C 0.8430(8) 1.0501(13) 0.0509(5) 0.177(5) Uani 0.50 1 d PDU A 1
H39A H 0.7871 1.0417 0.0276 0.213 Uiso 0.50 1 calc PR A 1
H39B H 0.8639 0.9863 0.0676 0.213 Uiso 0.50 1 calc PR A 1
C40 C 0.8963(13) 1.092(2) -0.0011(11) 0.159(8) Uani 0.50 1 d PDU A 1
H40A H 0.8972 1.0493 -0.0425 0.239 Uiso 0.50 1 calc PR A 1
H40B H 0.9515 1.0999 0.0223 0.239 Uiso 0.50 1 calc PR A 1
H40C H 0.8752 1.1555 -0.0172 0.239 Uiso 0.50 1 calc PR A 1
C35' C 0.968(2) 1.159(2) 0.2952(10) 0.099(5) Uani 0.50 1 d PU B 2
H35D H 0.9978 1.1367 0.3397 0.149 Uiso 0.50 1 calc PR B 2
H35E H 0.9164 1.1885 0.3061 0.149 Uiso 0.50 1 calc PR B 2
H35F H 0.9999 1.2067 0.2721 0.149 Uiso 0.50 1 calc PR B 2
C36' C 0.9453(10) 1.0535(15) 0.2332(5) 0.176(6) Uani 0.50 1 d PDU B 2
H36C H 0.9962 1.0243 0.2198 0.211 Uiso 0.50 1 calc PR B 2
H36D H 0.9137 1.0036 0.2560 0.211 Uiso 0.50 1 calc PR B 2
C37' C 0.9010(15) 1.0920(16) 0.1744(9) 0.156(4) Uani 0.50 1 d PU B 2
H37C H 0.9326 1.1452 0.1557 0.188 Uiso 0.50 1 calc PR B 2
H37D H 0.8508 1.1203 0.1900 0.188 Uiso 0.50 1 calc PR B 2
C38' C 0.8777(12) 1.0235(9) 0.1145(6) 0.209(7) Uani 0.50 1 d PDU B 2
H38C H 0.8420 0.9729 0.1313 0.250 Uiso 0.50 1 calc PR B 2
H38D H 0.9271 0.9918 0.1002 0.250 Uiso 0.50 1 calc PR B 2
C39' C 0.8346(6) 1.0732(14) 0.0505(5) 0.177(5) Uani 0.50 1 d PDU B 2
H39C H 0.8096 1.1309 0.0703 0.213 Uiso 0.50 1 calc PR B 2
H39D H 0.7890 1.0298 0.0343 0.213 Uiso 0.50 1 calc PR B 2
C40' C 0.8678(14) 1.109(2) -0.0196(15) 0.159(8) Uani 0.50 1 d PU B 2
H40D H 0.8238 1.1387 -0.0507 0.239 Uiso 0.50 1 calc PR B 2
H40E H 0.8897 1.0539 -0.0444 0.239 Uiso 0.50 1 calc PR B 2
H40F H 0.9109 1.1562 -0.0078 0.239 Uiso 0.50 1 calc PR B 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
Si1 0.0371(3) 0.0191(3) 0.0333(3) 0.0035(2) -0.0028(2) 0.0045(2)
Si2 0.0384(3) 0.0302(3) 0.0247(3) 0.0003(2) -0.0081(2) 0.0118(2)
Si3 0.0660(5) 0.0465(4) 0.0240(3) 0.0019(3) 0.0183(3) -0.0183(3)
Si4 0.0853(6) 0.0638(5) 0.0389(4) -0.0023(4) 0.0246(4) -0.0480(5)
C1 0.0304(10) 0.0208(9) 0.0210(9) 0.0033(7) 0.0053(7) 0.0046(7)
C2 0.0255(9) 0.0212(9) 0.0213(9) -0.0007(7) 0.0021(7) 0.0018(7)
C3 0.0223(8) 0.0201(8) 0.0187(8) 0.0006(6) 0.0034(7) 0.0026(7)
C4 0.0210(8) 0.0187(8) 0.0179(8) -0.0009(6) 0.0021(7) -0.0002(6)
C5 0.0177(8) 0.0191(8) 0.0153(8) 0.0006(6) 0.0030(6) 0.0012(6)
C6 0.0197(8) 0.0161(8) 0.0151(8) -0.0002(6) 0.0010(6) -0.0002(6)
C7 0.0171(8) 0.0172(8) 0.0188(8) 0.0000(6) 0.0031(6) 0.0016(6)
C8 0.0221(8) 0.0189(8) 0.0184(8) -0.0005(6) 0.0029(7) 0.0004(7)
C9 0.0247(9) 0.0209(8) 0.0212(9) 0.0008(7) 0.0082(7) 0.0010(7)
C10 0.0345(11) 0.0265(9) 0.0209(9) 0.0002(7) 0.0081(8) -0.0013(8)
C11 0.0437(12) 0.0310(11) 0.0254(10) 0.0012(8) 0.0146(9) -0.0043(9)
C12 0.0446(12) 0.0290(10) 0.0336(11) 0.0009(9) 0.0181(10) -0.0105(9)
C13 0.0334(11) 0.0271(10) 0.0299(10) -0.0030(8) 0.0121(8) -0.0075(8)
C14 0.0248(9) 0.0198(8) 0.0236(9) -0.0006(7) 0.0093(7) -0.0007(7)
C15 0.0218(8) 0.0191(8) 0.0231(9) -0.0030(7) 0.0044(7) -0.0016(7)
C16 0.0186(8) 0.0175(8) 0.0190(8) -0.0012(6) 0.0037(6) 0.0011(6)
C17 0.0175(8) 0.0183(8) 0.0167(8) 0.0002(6) 0.0009(6) 0.0000(6)
C18 0.0192(8) 0.0188(8) 0.0171(8) -0.0012(6) 0.0036(6) 0.0003(6)
C19 0.0223(8) 0.0229(9) 0.0181(8) -0.0014(7) 0.0000(7) 0.0014(7)
C20 0.0242(9) 0.0224(9) 0.0189(8) 0.0004(7) 0.0012(7) 0.0040(7)
C21 0.0290(10) 0.0271(10) 0.0201(9) -0.0018(7) -0.0030(7) 0.0059(8)
C22 0.0311(10) 0.0276(10) 0.0193(9) 0.0020(7) 0.0014(7) 0.0094(8)
C23 0.0591(17) 0.0516(16) 0.0490(16) 0.0234(13) -0.0123(13) -0.0224(13)
C24 0.0474(14) 0.0339(12) 0.0621(17) -0.0136(12) -0.0092(12) 0.0180(11)
C25 0.0454(13) 0.0250(10) 0.0392(13) -0.0061(9) -0.0044(10) 0.0067(9)
C26 0.097(3) 0.066(2) 0.0472(17) -0.0242(15) -0.0433(18) 0.0424(19)
C27 0.0354(13) 0.0575(17) 0.0490(15) 0.0117(12) -0.0028(11) 0.0058(11)
C28 0.0531(16) 0.0568(16) 0.0392(14) 0.0226(12) -0.0104(12) 0.0042(13)
C29 0.083(3) 0.120(3) 0.056(2) -0.036(2) 0.0372(19) -0.013(2)
C30 0.193(6) 0.075(3) 0.0455(19) 0.0261(18) -0.001(3) -0.051(3)
C31 0.076(2) 0.104(3) 0.0279(13) 0.0116(15) 0.0046(14) -0.030(2)
C32 0.171(5) 0.053(2) 0.095(3) 0.020(2) -0.002(3) -0.047(3)
C33 0.090(3) 0.102(3) 0.066(2) -0.005(2) 0.023(2) -0.068(2)
C34 0.131(4) 0.175(5) 0.091(3) -0.057(3) 0.081(3) -0.114(4)
C35 0.087(5) 0.147(15) 0.066(5) -0.014(6) 0.021(5) -0.048(7)
C36 0.148(9) 0.293(16) 0.081(5) 0.054(9) -0.014(6) -0.074(11)
C37 0.167(9) 0.189(8) 0.115(7) -0.027(6) 0.023(6) 0.005(7)
C38 0.276(16) 0.190(13) 0.136(9) -0.038(9) -0.098(10) 0.046(12)
C39 0.150(8) 0.150(10) 0.235(11) 0.043(7) 0.036(8) 0.015(7)
C40 0.106(14) 0.126(11) 0.256(15) -0.074(10) 0.072(12) -0.017(11)
C35' 0.087(5) 0.147(15) 0.066(5) -0.014(6) 0.021(5) -0.048(7)
C36' 0.148(9) 0.293(16) 0.081(5) 0.054(9) -0.014(6) -0.074(11)
C37' 0.167(9) 0.189(8) 0.115(7) -0.027(6) 0.023(6) 0.005(7)
C38' 0.276(16) 0.190(13) 0.136(9) -0.038(9) -0.098(10) 0.046(12)
C39' 0.150(8) 0.150(10) 0.235(11) 0.043(7) 0.036(8) 0.015(7)
C40' 0.106(14) 0.126(11) 0.256(15) -0.074(10) 0.072(12) -0.017(11)

_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 C23 1.868(3) . ?
Si1 C25 1.873(2) . ?
Si1 C24 1.874(3) . ?
Si1 C1 1.888(2) . ?
Si2 C28 1.865(3) . ?
Si2 C27 1.866(3) . ?
Si2 C26 1.870(3) . ?
Si2 C22 1.891(2) . ?
Si3 C29 1.853(4) . ?
Si3 C30 1.855(4) . ?
Si3 C31 1.865(3) . ?
Si3 C11 1.898(2) . ?
Si4 C34 1.843(4) . ?
Si4 C32 1.864(5) . ?
Si4 C33 1.867(4) . ?
Si4 C12 1.895(2) . ?
C1 C2 1.382(3) . ?
C1 C22 1.448(3) . ?
C2 C3 1.417(3) . ?
C3 C20 1.409(3) . ?
C3 C4 1.421(2) . ?
C4 C5 1.371(2) . ?
C5 C18 1.426(2) . ?
C5 C6 1.514(2) . ?
C6 C7 1.515(2) . ?
C6 C17 1.604(2) 3_675 ?
C7 C8 1.367(2) . ?
C7 C16 1.427(2) . ?
C8 C9 1.421(3) . ?
C9 C14 1.411(3) . ?
C9 C10 1.417(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.450(3) . ?
C12 C13 1.379(3) . ?
C13 C14 1.421(3) . ?
C14 C15 1.417(3) . ?
C15 C16 1.370(3) . ?
C16 C17 1.515(2) . ?
C17 C18 1.515(2) . ?
C17 C6 1.604(2) 3_675 ?
C18 C19 1.368(3) . ?
C19 C20 1.420(3) . ?
C20 C21 1.420(3) . ?
C21 C22 1.386(3) . ?
C35 C36 1.496(5) . ?
C36 C37 1.509(5) . ?
C37 C38 1.489(5) . ?
C38 C39 1.497(5) . ?
C39 C40 1.500(5) . ?
C35' C36' 1.88(3) . ?
C36' C37' 1.37(2) . ?
C37' C38' 1.49(2) . ?
C38' C39' 1.501(5) . ?
C39' C40' 1.56(2) . ?

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
C23 Si1 C25 107.34(13) . . ?
C23 Si1 C24 111.24(15) . . ?
C25 Si1 C24 105.52(12) . . ?
C23 Si1 C1 109.72(13) . . ?
C25 Si1 C1 108.98(9) . . ?
C24 Si1 C1 113.74(11) . . ?
C28 Si2 C27 110.73(14) . . ?
C28 Si2 C26 104.13(17) . . ?
C27 Si2 C26 108.08(18) . . ?
C28 Si2 C22 116.35(11) . . ?
C27 Si2 C22 108.52(11) . . ?
C26 Si2 C22 108.69(11) . . ?
C29 Si3 C30 109.8(3) . . ?
C29 Si3 C31 107.23(19) . . ?
C30 Si3 C31 106.2(2) . . ?
C29 Si3 C11 108.10(16) . . ?
C30 Si3 C11 115.89(15) . . ?
C31 Si3 C11 109.32(12) . . ?
C34 Si4 C32 112.6(3) . . ?
C34 Si4 C33 105.2(2) . . ?
C32 Si4 C33 105.6(2) . . ?
C34 Si4 C12 113.71(16) . . ?
C32 Si4 C12 109.89(19) . . ?
C33 Si4 C12 109.32(13) . . ?
C2 C1 C22 117.77(17) . . ?
C2 C1 Si1 113.99(15) . . ?
C22 C1 Si1 128.23(14) . . ?
C1 C2 C3 123.83(18) . . ?
C20 C3 C2 118.48(17) . . ?
C20 C3 C4 119.24(16) . . ?
C2 C3 C4 122.25(17) . . ?
C5 C4 C3 120.71(16) . . ?
C4 C5 C18 119.89(16) . . ?
C4 C5 C6 122.77(16) . . ?
C18 C5 C6 117.27(15) . . ?
C5 C6 C7 107.34(14) . . ?
C5 C6 C17 112.96(14) . 3_675 ?
C7 C6 C17 113.19(14) . 3_675 ?
C8 C7 C16 119.75(16) . . ?
C8 C7 C6 123.23(16) . . ?
C16 C7 C6 116.93(15) . . ?
C7 C8 C9 121.01(17) . . ?
C14 C9 C10 118.14(17) . . ?
C14 C9 C8 119.07(17) . . ?
C10 C9 C8 122.76(18) . . ?
C11 C10 C9 123.7(2) . . ?
C10 C11 C12 118.17(19) . . ?
C10 C11 Si3 113.34(17) . . ?
C12 C11 Si3 128.27(16) . . ?
C13 C12 C11 117.98(19) . . ?
C13 C12 Si4 114.26(17) . . ?
C11 C12 Si4 127.74(16) . . ?
C12 C13 C14 123.8(2) . . ?
C9 C14 C15 119.23(17) . . ?
C9 C14 C13 118.19(18) . . ?
C15 C14 C13 122.56(18) . . ?
C16 C15 C14 120.75(17) . . ?
C15 C16 C7 120.16(17) . . ?
C15 C16 C17 123.13(16) . . ?
C7 C16 C17 116.62(15) . . ?
C16 C17 C18 106.94(14) . . ?
C16 C17 C6 112.61(14) . 3_675 ?
C18 C17 C6 112.14(14) . 3_675 ?
C19 C18 C5 120.20(16) . . ?
C19 C18 C17 123.39(16) . . ?
C5 C18 C17 116.37(15) . . ?
C18 C19 C20 120.71(17) . . ?
C3 C20 C19 119.24(16) . . ?
C3 C20 C21 117.99(17) . . ?
C19 C20 C21 122.77(17) . . ?
C22 C21 C20 123.50(18) . . ?
C21 C22 C1 118.41(17) . . ?
C21 C22 Si2 113.11(15) . . ?
C1 C22 Si2 128.34(15) . . ?
C35 C36 C37 107.6(5) . . ?
C38 C37 C36 108.4(5) . . ?
C37 C38 C39 108.8(5) . . ?
C38 C39 C40 107.7(5) . . ?
C37' C36' C35' 104.5(19) . . ?
C36' C37' C38' 116(2) . . ?
C37' C38' C39' 112.1(12) . . ?
C38' C39' C40' 129.8(18) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.092