# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Sato, Takahiro'
'Mizuhata, Yoshiyuki'
'Tokitoh, Norihiro'

_publ_contact_author_name        'Tokitoh, Norihiro'
_publ_contact_author_email       tokitoh@boc.kuicr.kyoto-u.ac.jp

_publ_section_title              
;
1,2-Dialkynyldisilenes: Silicon analogues of (E)-enediyne
;

# Attachment '1a.cif.txt'

data_bis(trimethylethynyl)disilene
_database_code_depnum_ccdc_archive 'CCDC 770194'
#TrackingRef '1a.cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H152 Si18'
_chemical_formula_sum            'C70 H152 Si18'
_chemical_formula_weight         1499.54

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           triclinic
_symmetry_space_group_name_H-M   ' P -1'
_symmetry_space_group_name_Hall  ' -P 1 '
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4469(16)
_cell_length_b                   13.4846(13)
_cell_length_c                   15.106(2)
_cell_angle_alpha                69.666(5)
_cell_angle_beta                 68.255(8)
_cell_angle_gamma                72.742(8)
_cell_volume                     2340.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.91
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9467
_exptl_absorpt_correction_T_max  0.9467
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU Saturn70'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17115
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7892
_reflns_number_gt                6114
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       HKL2000
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1029P)^2^+1.8311P] 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         7892
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1803
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_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
Si1 Si 0.96247(9) 0.00384(9) 0.57735(8) 0.0479(3) Uani 1 1 d . . .
C1 C 0.9902(3) -0.1194(3) 0.6707(3) 0.0491(9) Uani 1 1 d . . .
C2 C 1.0029(3) -0.2005(3) 0.7364(3) 0.0526(10) Uani 1 1 d . . .
Si2 Si 1.01261(10) -0.32395(10) 0.83817(9) 0.0562(3) Uani 1 1 d . . .
C3 C 1.1114(4) -0.3205(4) 0.8947(4) 0.0663(12) Uani 1 1 d . . .
H1 H 1.1823 -0.3147 0.8443 0.099 Uiso 1 1 calc R . .
H2 H 1.1190 -0.3868 0.9477 0.099 Uiso 1 1 calc R . .
H3 H 1.0853 -0.2581 0.9221 0.099 Uiso 1 1 calc R . .
C4 C 1.0553(4) -0.4415(4) 0.7866(4) 0.0707(13) Uani 1 1 d . . .
H4 H 1.0037 -0.4375 0.7530 0.106 Uiso 1 1 calc R . .
H5 H 1.0562 -0.5081 0.8403 0.106 Uiso 1 1 calc R . .
H6 H 1.1285 -0.4409 0.7392 0.106 Uiso 1 1 calc R . .
C5 C 0.8754(4) -0.3240(5) 0.9300(4) 0.0896(18) Uani 1 1 d . . .
H7 H 0.8524 -0.2592 0.9536 0.134 Uiso 1 1 calc R . .
H8 H 0.8781 -0.3882 0.9860 0.134 Uiso 1 1 calc R . .
H9 H 0.8233 -0.3247 0.8990 0.134 Uiso 1 1 calc R . .
C6 C 0.8536(3) 0.1075(3) 0.6348(3) 0.0437(8) Uani 1 1 d . . .
C7 C 0.8802(3) 0.1634(3) 0.6838(3) 0.0440(8) Uani 1 1 d . . .
C8 C 0.8001(3) 0.2362(3) 0.7311(3) 0.0441(8) Uani 1 1 d . . .
H10 H 0.8206 0.2734 0.7627 0.053 Uiso 1 1 calc R . .
C9 C 0.6911(3) 0.2575(3) 0.7346(3) 0.0420(8) Uani 1 1 d . . .
C10 C 0.6655(3) 0.1993(3) 0.6885(3) 0.0441(8) Uani 1 1 d . . .
H11 H 0.5915 0.2096 0.6912 0.053 Uiso 1 1 calc R . .
C11 C 0.7430(3) 0.1267(3) 0.6385(3) 0.0434(8) Uani 1 1 d . . .
C12 C 0.9965(3) 0.1431(3) 0.6891(3) 0.0460(9) Uani 1 1 d . . .
H12 H 1.0364 0.0825 0.6578 0.055 Uiso 1 1 calc R . .
C13 C 0.6048(3) 0.3401(3) 0.7886(3) 0.0456(9) Uani 1 1 d . . .
C14 C 0.7062(3) 0.0721(3) 0.5873(3) 0.0446(8) Uani 1 1 d . . .
H13 H 0.7759 0.0313 0.5513 0.054 Uiso 1 1 calc R . .
Si3 Si 1.07084(9) 0.25729(10) 0.60643(9) 0.0504(3) Uani 1 1 d . . .
Si4 Si 1.00371(9) 0.08492(10) 0.82082(8) 0.0513(3) Uani 1 1 d . . .
Si5 Si 0.66228(9) 0.47016(9) 0.73913(8) 0.0513(3) Uani 1 1 d . . .
Si6 Si 0.58129(9) 0.26821(9) 0.92706(8) 0.0501(3) Uani 1 1 d . . .
Si7 Si 0.46487(9) 0.38019(10) 0.76375(9) 0.0532(3) Uani 1 1 d . . .
Si8 Si 0.65239(9) 0.17391(9) 0.48464(8) 0.0493(3) Uani 1 1 d . . .
Si9 Si 0.62735(10) -0.03692(10) 0.67507(9) 0.0544(3) Uani 1 1 d . . .
C15 C 1.0706(4) 0.2786(4) 0.4780(3) 0.0655(12) Uani 1 1 d . . .
H14 H 0.9952 0.2943 0.4764 0.098 Uiso 1 1 calc R . .
H15 H 1.1103 0.2133 0.4561 0.098 Uiso 1 1 calc R . .
H16 H 1.1061 0.3393 0.4337 0.098 Uiso 1 1 calc R . .
C16 C 1.0132(4) 0.3881(3) 0.6393(4) 0.0596(11) Uani 1 1 d . . .
H17 H 1.0165 0.3789 0.7055 0.089 Uiso 1 1 calc R . .
H18 H 0.9372 0.4119 0.6386 0.089 Uiso 1 1 calc R . .
H19 H 1.0558 0.4422 0.5911 0.089 Uiso 1 1 calc R . .
C17 C 1.2133(3) 0.2161(4) 0.6155(4) 0.0617(11) Uani 1 1 d . . .
H20 H 1.2586 0.2651 0.5624 0.093 Uiso 1 1 calc R . .
H21 H 1.2436 0.1423 0.6092 0.093 Uiso 1 1 calc R . .
H22 H 1.2123 0.2192 0.6797 0.093 Uiso 1 1 calc R . .
C18 C 1.1353(4) -0.0123(4) 0.8242(3) 0.0603(11) Uani 1 1 d . . .
H23 H 1.1374 -0.0425 0.8927 0.090 Uiso 1 1 calc R . .
H24 H 1.1964 0.0253 0.7847 0.090 Uiso 1 1 calc R . .
H25 H 1.1412 -0.0706 0.7968 0.090 Uiso 1 1 calc R . .
C19 C 0.9970(4) 0.1912(4) 0.8775(3) 0.0580(11) Uani 1 1 d . . .
H26 H 0.9354 0.2501 0.8674 0.087 Uiso 1 1 calc R . .
H27 H 1.0650 0.2191 0.8462 0.087 Uiso 1 1 calc R . .
H28 H 0.9872 0.1599 0.9486 0.087 Uiso 1 1 calc R . .
C20 C 0.8914(4) 0.0077(4) 0.8945(3) 0.0573(10) Uani 1 1 d . . .
H29 H 0.8990 -0.0489 0.8644 0.086 Uiso 1 1 calc R . .
H30 H 0.8209 0.0567 0.8954 0.086 Uiso 1 1 calc R . .
H31 H 0.8954 -0.0251 0.9624 0.086 Uiso 1 1 calc R . .
C21 C 0.7339(4) 0.4907(4) 0.6034(3) 0.0583(10) Uani 1 1 d . . .
H32 H 0.6804 0.5061 0.5682 0.087 Uiso 1 1 calc R . .
H33 H 0.7873 0.4253 0.5920 0.087 Uiso 1 1 calc R . .
H34 H 0.7715 0.5515 0.5789 0.087 Uiso 1 1 calc R . .
C22 C 0.7542(4) 0.4776(4) 0.8031(3) 0.0581(10) Uani 1 1 d . . .
H35 H 0.7905 0.5392 0.7646 0.087 Uiso 1 1 calc R . .
H36 H 0.8093 0.4110 0.8089 0.087 Uiso 1 1 calc R . .
H37 H 0.7111 0.4864 0.8692 0.087 Uiso 1 1 calc R . .
C23 C 0.5616(4) 0.5982(4) 0.7480(4) 0.0660(12) Uani 1 1 d . . .
H38 H 0.5194 0.5937 0.8174 0.099 Uiso 1 1 calc R . .
H39 H 0.5122 0.6099 0.7097 0.099 Uiso 1 1 calc R . .
H40 H 0.6003 0.6584 0.7215 0.099 Uiso 1 1 calc R . .
C24 C 0.6932(4) 0.2526(4) 0.9785(3) 0.0592(11) Uani 1 1 d . . .
H41 H 0.6774 0.2061 1.0463 0.089 Uiso 1 1 calc R . .
H42 H 0.6985 0.3235 0.9785 0.089 Uiso 1 1 calc R . .
H43 H 0.7624 0.2200 0.9376 0.089 Uiso 1 1 calc R . .
C25 C 0.4597(4) 0.3387(4) 1.0086(3) 0.0641(12) Uani 1 1 d . . .
H44 H 0.3936 0.3393 0.9951 0.096 Uiso 1 1 calc R . .
H45 H 0.4674 0.4130 0.9953 0.096 Uiso 1 1 calc R . .
H46 H 0.4544 0.3008 1.0780 0.096 Uiso 1 1 calc R . .
C26 C 0.5628(4) 0.1288(4) 0.9506(3) 0.0650(12) Uani 1 1 d . . .
H47 H 0.6260 0.0911 0.9079 0.098 Uiso 1 1 calc R . .
H48 H 0.4965 0.1319 0.9361 0.098 Uiso 1 1 calc R . .
H49 H 0.5564 0.0899 1.0200 0.098 Uiso 1 1 calc R . .
C27 C 0.3621(4) 0.4832(4) 0.8267(4) 0.0672(12) Uani 1 1 d . . .
H50 H 0.3461 0.5500 0.7767 0.101 Uiso 1 1 calc R . .
H51 H 0.3919 0.4979 0.8701 0.101 Uiso 1 1 calc R . .
H52 H 0.2948 0.4554 0.8661 0.101 Uiso 1 1 calc R . .
C28 C 0.4816(4) 0.4414(4) 0.6293(3) 0.0580(11) Uani 1 1 d . . .
H53 H 0.5427 0.3969 0.5913 0.087 Uiso 1 1 calc R . .
H54 H 0.4963 0.5141 0.6101 0.087 Uiso 1 1 calc R . .
H55 H 0.4145 0.4453 0.6156 0.087 Uiso 1 1 calc R . .
C29 C 0.3857(4) 0.2699(4) 0.8088(4) 0.0646(12) Uani 1 1 d . . .
H56 H 0.3188 0.2976 0.7889 0.097 Uiso 1 1 calc R . .
H57 H 0.3667 0.2442 0.8811 0.097 Uiso 1 1 calc R . .
H58 H 0.4302 0.2102 0.7799 0.097 Uiso 1 1 calc R . .
C30 C 0.7235(3) 0.2905(3) 0.4346(3) 0.0550(10) Uani 1 1 d . . .
H59 H 0.8026 0.2641 0.4172 0.083 Uiso 1 1 calc R . .
H60 H 0.7014 0.3295 0.4849 0.083 Uiso 1 1 calc R . .
H61 H 0.7038 0.3390 0.3756 0.083 Uiso 1 1 calc R . .
C31 C 0.6898(4) 0.1120(4) 0.3816(3) 0.0629(11) Uani 1 1 d . . .
H62 H 0.6554 0.0492 0.4047 0.094 Uiso 1 1 calc R . .
H63 H 0.7692 0.0893 0.3587 0.094 Uiso 1 1 calc R . .
H64 H 0.6645 0.1648 0.3269 0.094 Uiso 1 1 calc R . .
C32 C 0.5019(3) 0.2203(4) 0.5248(3) 0.0553(10) Uani 1 1 d . . .
H65 H 0.4790 0.2749 0.4697 0.083 Uiso 1 1 calc R . .
H66 H 0.4813 0.2514 0.5804 0.083 Uiso 1 1 calc R . .
H67 H 0.4660 0.1589 0.5456 0.083 Uiso 1 1 calc R . .
C33 C 0.6051(4) -0.1068(4) 0.5989(4) 0.0692(13) Uani 1 1 d . . .
H68 H 0.6757 -0.1354 0.5567 0.104 Uiso 1 1 calc R . .
H69 H 0.5605 -0.0556 0.5574 0.104 Uiso 1 1 calc R . .
H70 H 0.5674 -0.1663 0.6426 0.104 Uiso 1 1 calc R . .
C34 C 0.4912(4) 0.0079(4) 0.7566(4) 0.0698(13) Uani 1 1 d . . .
H71 H 0.4527 -0.0527 0.7900 0.105 Uiso 1 1 calc R . .
H72 H 0.4490 0.0663 0.7168 0.105 Uiso 1 1 calc R . .
H73 H 0.4996 0.0338 0.8060 0.105 Uiso 1 1 calc R . .
C35 C 0.7087(4) -0.1338(4) 0.7549(4) 0.0743(14) Uani 1 1 d . . .
H74 H 0.7139 -0.0991 0.7998 0.111 Uiso 1 1 calc R . .
H75 H 0.7821 -0.1579 0.7138 0.111 Uiso 1 1 calc R . .
H76 H 0.6735 -0.1961 0.7935 0.111 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
Si1 0.0521(6) 0.0478(6) 0.0456(6) -0.0132(5) -0.0184(5) -0.0064(5)
C1 0.048(2) 0.049(2) 0.052(2) -0.014(2) -0.0189(18) -0.0067(17)
C2 0.048(2) 0.055(3) 0.056(2) -0.016(2) -0.0165(18) -0.0094(18)
Si2 0.0559(7) 0.0524(7) 0.0544(7) -0.0057(5) -0.0197(5) -0.0080(5)
C3 0.081(3) 0.059(3) 0.063(3) -0.018(2) -0.035(2) 0.000(2)
C4 0.085(3) 0.052(3) 0.085(3) -0.009(2) -0.042(3) -0.017(2)
C5 0.069(3) 0.087(4) 0.074(3) 0.012(3) -0.013(3) -0.011(3)
C6 0.047(2) 0.046(2) 0.0387(19) -0.0092(16) -0.0146(16) -0.0089(16)
C7 0.0449(19) 0.047(2) 0.0396(19) -0.0078(16) -0.0143(16) -0.0113(16)
C8 0.048(2) 0.045(2) 0.0420(19) -0.0089(16) -0.0153(16) -0.0132(16)
C9 0.0458(19) 0.042(2) 0.0385(19) -0.0069(16) -0.0137(15) -0.0123(16)
C10 0.0428(19) 0.048(2) 0.043(2) -0.0080(17) -0.0153(16) -0.0131(16)
C11 0.048(2) 0.041(2) 0.045(2) -0.0088(16) -0.0177(16) -0.0121(16)
C12 0.0428(19) 0.051(2) 0.050(2) -0.0168(18) -0.0172(17) -0.0080(16)
C13 0.046(2) 0.050(2) 0.043(2) -0.0124(17) -0.0154(16) -0.0092(17)
C14 0.045(2) 0.047(2) 0.049(2) -0.0130(17) -0.0190(16) -0.0131(16)
Si3 0.0465(6) 0.0568(7) 0.0550(7) -0.0183(5) -0.0160(5) -0.0147(5)
Si4 0.0501(6) 0.0593(7) 0.0502(6) -0.0182(5) -0.0219(5) -0.0053(5)
Si5 0.0558(6) 0.0483(6) 0.0505(6) -0.0137(5) -0.0161(5) -0.0101(5)
Si6 0.0529(6) 0.0548(7) 0.0449(6) -0.0137(5) -0.0144(5) -0.0137(5)
Si7 0.0461(6) 0.0614(7) 0.0529(7) -0.0184(6) -0.0165(5) -0.0057(5)
Si8 0.0468(6) 0.0568(7) 0.0500(6) -0.0166(5) -0.0193(5) -0.0092(5)
Si9 0.0579(7) 0.0544(7) 0.0585(7) -0.0122(5) -0.0218(5) -0.0196(5)
C15 0.075(3) 0.072(3) 0.057(3) -0.010(2) -0.020(2) -0.034(2)
C16 0.059(2) 0.054(3) 0.071(3) -0.020(2) -0.018(2) -0.016(2)
C17 0.048(2) 0.069(3) 0.075(3) -0.027(2) -0.014(2) -0.017(2)
C18 0.056(2) 0.070(3) 0.058(3) -0.023(2) -0.026(2) 0.002(2)
C19 0.060(2) 0.069(3) 0.057(2) -0.026(2) -0.026(2) -0.008(2)
C20 0.062(2) 0.062(3) 0.050(2) -0.015(2) -0.022(2) -0.008(2)
C21 0.062(3) 0.058(3) 0.053(2) -0.009(2) -0.015(2) -0.020(2)
C22 0.065(3) 0.055(2) 0.061(3) -0.023(2) -0.016(2) -0.016(2)
C23 0.078(3) 0.051(3) 0.066(3) -0.015(2) -0.022(2) -0.009(2)
C24 0.059(2) 0.069(3) 0.050(2) -0.014(2) -0.0188(19) -0.013(2)
C25 0.061(3) 0.082(3) 0.051(2) -0.024(2) -0.014(2) -0.012(2)
C26 0.082(3) 0.060(3) 0.056(3) -0.007(2) -0.024(2) -0.023(2)
C27 0.054(2) 0.077(3) 0.067(3) -0.026(2) -0.019(2) 0.002(2)
C28 0.055(2) 0.064(3) 0.060(3) -0.021(2) -0.025(2) -0.003(2)
C29 0.050(2) 0.081(3) 0.067(3) -0.025(2) -0.012(2) -0.021(2)
C30 0.051(2) 0.056(2) 0.051(2) -0.0074(19) -0.0156(18) -0.0094(19)
C31 0.065(3) 0.077(3) 0.055(3) -0.026(2) -0.024(2) -0.007(2)
C32 0.049(2) 0.070(3) 0.054(2) -0.018(2) -0.0213(18) -0.012(2)
C33 0.075(3) 0.069(3) 0.080(3) -0.021(3) -0.030(3) -0.027(2)
C34 0.068(3) 0.074(3) 0.066(3) -0.011(2) -0.018(2) -0.024(2)
C35 0.074(3) 0.070(3) 0.080(3) 0.005(3) -0.035(3) -0.029(3)

_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 C1 1.811(4) . ?
Si1 C6 1.881(4) . ?
Si1 Si1 2.202(2) 2_756 ?
C1 C2 1.213(6) . ?
C2 Si2 1.842(5) . ?
Si2 C3 1.844(5) . ?
Si2 C5 1.852(5) . ?
Si2 C4 1.853(5) . ?
C6 C7 1.410(5) . ?
C6 C11 1.415(5) . ?
C7 C8 1.387(5) . ?
C7 C12 1.533(5) . ?
C8 C9 1.391(5) . ?
C9 C10 1.392(5) . ?
C9 C13 1.555(5) . ?
C10 C11 1.393(5) . ?
C11 C14 1.511(5) . ?
C12 Si3 1.892(4) . ?
C12 Si4 1.897(4) . ?
C13 Si5 1.923(4) . ?
C13 Si6 1.923(4) . ?
C13 Si7 1.936(4) . ?
C14 Si9 1.890(4) . ?
C14 Si8 1.891(4) . ?
Si3 C15 1.862(5) . ?
Si3 C16 1.863(4) . ?
Si3 C17 1.873(4) . ?
Si4 C20 1.867(5) . ?
Si4 C18 1.870(4) . ?
Si4 C19 1.875(4) . ?
Si5 C23 1.863(5) . ?
Si5 C22 1.870(5) . ?
Si5 C21 1.874(4) . ?
Si6 C26 1.863(5) . ?
Si6 C24 1.864(4) . ?
Si6 C25 1.869(4) . ?
Si7 C28 1.862(4) . ?
Si7 C29 1.873(5) . ?
Si7 C27 1.884(5) . ?
Si8 C31 1.857(4) . ?
Si8 C32 1.859(4) . ?
Si8 C30 1.867(4) . ?
Si9 C35 1.842(5) . ?
Si9 C34 1.850(5) . ?
Si9 C33 1.865(5) . ?

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
C1 Si1 C6 111.18(17) . . ?
C1 Si1 Si1 116.04(15) . 2_756 ?
C6 Si1 Si1 131.80(14) . 2_756 ?
C2 C1 Si1 176.4(4) . . ?
C1 C2 Si2 176.2(4) . . ?
C2 Si2 C3 108.6(2) . . ?
C2 Si2 C5 107.4(2) . . ?
C3 Si2 C5 110.1(3) . . ?
C2 Si2 C4 108.2(2) . . ?
C3 Si2 C4 112.0(2) . . ?
C5 Si2 C4 110.6(3) . . ?
C7 C6 C11 117.4(3) . . ?
C7 C6 Si1 119.2(3) . . ?
C11 C6 Si1 123.2(3) . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 C12 118.4(3) . . ?
C6 C7 C12 121.3(3) . . ?
C7 C8 C9 123.3(4) . . ?
C8 C9 C10 115.8(3) . . ?
C8 C9 C13 121.1(3) . . ?
C10 C9 C13 123.1(3) . . ?
C9 C10 C11 123.2(3) . . ?
C10 C11 C6 120.0(3) . . ?
C10 C11 C14 118.4(3) . . ?
C6 C11 C14 121.6(3) . . ?
C7 C12 Si3 113.2(3) . . ?
C7 C12 Si4 112.2(3) . . ?
Si3 C12 Si4 118.0(2) . . ?
C9 C13 Si5 106.8(2) . . ?
C9 C13 Si6 104.7(2) . . ?
Si5 C13 Si6 117.0(2) . . ?
C9 C13 Si7 115.0(3) . . ?
Si5 C13 Si7 106.18(19) . . ?
Si6 C13 Si7 107.48(19) . . ?
C11 C14 Si9 113.7(3) . . ?
C11 C14 Si8 111.0(3) . . ?
Si9 C14 Si8 119.24(19) . . ?
C15 Si3 C16 108.6(2) . . ?
C15 Si3 C17 111.2(2) . . ?
C16 Si3 C17 106.1(2) . . ?
C15 Si3 C12 107.59(19) . . ?
C16 Si3 C12 115.77(19) . . ?
C17 Si3 C12 107.7(2) . . ?
C20 Si4 C18 107.2(2) . . ?
C20 Si4 C19 111.6(2) . . ?
C18 Si4 C19 106.8(2) . . ?
C20 Si4 C12 108.29(18) . . ?
C18 Si4 C12 110.43(19) . . ?
C19 Si4 C12 112.40(19) . . ?
C23 Si5 C22 100.2(2) . . ?
C23 Si5 C21 104.2(2) . . ?
C22 Si5 C21 110.1(2) . . ?
C23 Si5 C13 116.9(2) . . ?
C22 Si5 C13 115.96(19) . . ?
C21 Si5 C13 108.63(19) . . ?
C26 Si6 C24 105.6(2) . . ?
C26 Si6 C25 108.7(2) . . ?
C24 Si6 C25 103.2(2) . . ?
C26 Si6 C13 109.08(19) . . ?
C24 Si6 C13 116.53(19) . . ?
C25 Si6 C13 113.2(2) . . ?
C28 Si7 C29 108.5(2) . . ?
C28 Si7 C27 105.4(2) . . ?
C29 Si7 C27 100.8(2) . . ?
C28 Si7 C13 110.39(19) . . ?
C29 Si7 C13 116.2(2) . . ?
C27 Si7 C13 114.7(2) . . ?
C31 Si8 C32 109.0(2) . . ?
C31 Si8 C30 106.4(2) . . ?
C32 Si8 C30 110.7(2) . . ?
C31 Si8 C14 108.7(2) . . ?
C32 Si8 C14 113.02(19) . . ?
C30 Si8 C14 108.76(18) . . ?
C35 Si9 C34 107.5(3) . . ?
C35 Si9 C33 109.5(3) . . ?
C34 Si9 C33 106.5(2) . . ?
C35 Si9 C14 109.1(2) . . ?
C34 Si9 C14 116.5(2) . . ?
C33 Si9 C14 107.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.078

# Attachment '1b.cif.txt'

data_bis(phenylethynyl)disilene
_database_code_depnum_ccdc_archive 'CCDC 770195'
#TrackingRef '1b.cif.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H144 Si16'
_chemical_formula_sum            'C76 H144 Si16'
_chemical_formula_weight         1507.35

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   ' C 2/c'
_symmetry_space_group_name_Hall  ' -C 2yc '
_symmetry_Int_Tables_number      15

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

_cell_length_a                   32.0708(5)
_cell_length_b                   13.4092(2)
_cell_length_c                   23.4405(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.0243(16)
_cell_angle_gamma                90.00
_cell_volume                     9207.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.00

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3296
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9503
_exptl_absorpt_correction_T_max  0.9503
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'RIGAKU Saturn70'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38386
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8076
_reflns_number_gt                6521
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       HKL2000
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0432P)^2^+6.1962P] 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         8076
_refine_ls_number_parameters     477
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.713935(17) 0.23660(4) -0.01079(2) 0.02119(12) Uani 1 1 d . . .
C1 C 0.67685(6) 0.22514(14) -0.09247(8) 0.0251(4) Uani 1 1 d . A .
C2 C 0.64963(7) 0.22046(16) -0.14660(9) 0.0320(5) Uani 1 1 d D . .
C3 C 0.6183(5) 0.2037(6) -0.2115(5) 0.026(2) Uani 0.505(5) 1 d PD A 1
C4 C 0.63076(7) 0.22614(15) -0.25939(9) 0.0319(5) Uani 1 1 d . . .
H1 H 0.6618 0.2406 -0.2504 0.05(2) Uiso 0.505(5) 1 calc PR A 1
H2 H 0.6623 0.2187 -0.2505 0.044(18) Uiso 0.495(5) 1 calc PR A 2
C5 C 0.59885(8) 0.22803(16) -0.32080(9) 0.0365(5) Uani 1 1 d . A .
H3 H 0.6074 0.2506 -0.3529 0.024(11) Uiso 0.505(5) 1 calc PR A 1
H4 H 0.6078 0.2154 -0.3541 0.037(13) Uiso 0.495(5) 1 calc PR A 2
C6 C 0.5550(2) 0.1975(5) -0.3353(3) 0.0379(14) Uani 0.505(5) 1 d P A 1
H5 H 0.5336 0.1950 -0.3776 0.045 Uiso 0.505(5) 1 calc PR A 1
C7 C 0.54202(15) 0.1706(4) -0.2883(2) 0.0465(16) Uani 0.505(5) 1 d P A 1
H6 H 0.5117 0.1488 -0.2982 0.056 Uiso 0.505(5) 1 calc PR A 1
C8 C 0.57301(15) 0.1752(5) -0.22675(19) 0.0421(15) Uani 0.505(5) 1 d P A 1
H7 H 0.5635 0.1588 -0.1944 0.051 Uiso 0.505(5) 1 calc PR A 1
C9 C 0.6164(4) 0.2353(6) -0.2099(5) 0.0202(18) Uani 0.495(5) 1 d PD A 2
C10 C 0.5531(2) 0.2489(5) -0.3331(3) 0.0390(15) Uani 0.495(5) 1 d P A 2
H8 H 0.5313 0.2538 -0.3751 0.047 Uiso 0.495(5) 1 calc PR A 2
C11 C 0.53933(15) 0.2624(4) -0.2849(2) 0.0454(16) Uani 0.495(5) 1 d P A 2
H9 H 0.5083 0.2763 -0.2937 0.054 Uiso 0.495(5) 1 calc PR A 2
C12 C 0.57134(15) 0.2554(5) -0.22312(19) 0.0387(14) Uani 0.495(5) 1 d P A 2
H10 H 0.5619 0.2647 -0.1899 0.046 Uiso 0.495(5) 1 calc PR A 2
C13 C 0.67975(6) 0.25099(12) 0.03804(7) 0.0182(4) Uani 1 1 d . . .
C14 C 0.66538(5) 0.16452(13) 0.05998(7) 0.0180(4) Uani 1 1 d . . .
C15 C 0.63748(5) 0.17396(13) 0.09282(7) 0.0181(4) Uani 1 1 d . . .
H11 H 0.6284 0.1151 0.1072 0.022 Uiso 1 1 calc R . .
C16 C 0.62237(5) 0.26658(13) 0.10547(7) 0.0177(4) Uani 1 1 d . . .
C17 C 0.63669(6) 0.35011(13) 0.08255(7) 0.0188(4) Uani 1 1 d . . .
H12 H 0.6274 0.4141 0.0904 0.023 Uiso 1 1 calc R . .
C18 C 0.66395(6) 0.34472(13) 0.04861(7) 0.0182(4) Uani 1 1 d . . .
C19 C 0.67865(6) 0.06091(12) 0.04693(8) 0.0192(4) Uani 1 1 d . . .
H13 H 0.6975 0.0746 0.0227 0.023 Uiso 1 1 calc R . .
C20 C 0.67387(6) 0.44068(13) 0.02190(8) 0.0199(4) Uani 1 1 d . . .
H14 H 0.6956 0.4186 0.0037 0.024 Uiso 1 1 calc R . .
Si2 Si 0.720682(17) -0.00042(4) 0.12094(2) 0.02235(12) Uani 1 1 d . . .
Si3 Si 0.628206(17) -0.01211(4) -0.01044(2) 0.02383(12) Uani 1 1 d . . .
Si4 Si 0.708938(18) 0.53290(4) 0.08413(2) 0.02488(12) Uani 1 1 d . . .
Si5 Si 0.622357(17) 0.48586(4) -0.04952(2) 0.02363(12) Uani 1 1 d . . .
C21 C 0.76495(6) 0.09489(15) 0.16164(9) 0.0317(5) Uani 1 1 d . . .
H15 H 0.7881 0.0661 0.1999 0.048 Uiso 1 1 calc R . .
H16 H 0.7507 0.1523 0.1724 0.048 Uiso 1 1 calc R . .
H17 H 0.7795 0.1165 0.1341 0.048 Uiso 1 1 calc R . .
C22 C 0.69645(7) -0.04588(16) 0.17623(9) 0.0336(5) Uani 1 1 d . . .
H18 H 0.6693 -0.0864 0.1535 0.050 Uiso 1 1 calc R . .
H19 H 0.6880 0.0113 0.1954 0.050 Uiso 1 1 calc R . .
H20 H 0.7193 -0.0864 0.2089 0.050 Uiso 1 1 calc R . .
C23 C 0.74576(7) -0.11196(15) 0.09947(10) 0.0364(5) Uani 1 1 d . . .
H21 H 0.7593 -0.0923 0.0704 0.055 Uiso 1 1 calc R . .
H22 H 0.7218 -0.1616 0.0795 0.055 Uiso 1 1 calc R . .
H23 H 0.7694 -0.1407 0.1372 0.055 Uiso 1 1 calc R . .
C24 C 0.60528(7) -0.10520(15) 0.02888(10) 0.0338(5) Uani 1 1 d . . .
H24 H 0.5784 -0.1380 -0.0024 0.051 Uiso 1 1 calc R . .
H25 H 0.5967 -0.0711 0.0595 0.051 Uiso 1 1 calc R . .
H26 H 0.6287 -0.1553 0.0501 0.051 Uiso 1 1 calc R . .
C25 C 0.64589(8) -0.08510(19) -0.06469(11) 0.0466(6) Uani 1 1 d . . .
H27 H 0.6698 -0.1327 -0.0407 0.070 Uiso 1 1 calc R . .
H28 H 0.6577 -0.0396 -0.0873 0.070 Uiso 1 1 calc R . .
H29 H 0.6195 -0.1213 -0.0946 0.070 Uiso 1 1 calc R . .
C26 C 0.58294(6) 0.07652(15) -0.05991(9) 0.0317(5) Uani 1 1 d . . .
H30 H 0.5565 0.0388 -0.0885 0.048 Uiso 1 1 calc R . .
H31 H 0.5950 0.1184 -0.0840 0.048 Uiso 1 1 calc R . .
H32 H 0.5736 0.1188 -0.0331 0.048 Uiso 1 1 calc R . .
C27 C 0.75246(7) 0.45989(16) 0.14852(10) 0.0411(5) Uani 1 1 d . . .
H33 H 0.7703 0.4193 0.1317 0.062 Uiso 1 1 calc R . .
H34 H 0.7371 0.4163 0.1675 0.062 Uiso 1 1 calc R . .
H35 H 0.7729 0.5057 0.1802 0.062 Uiso 1 1 calc R . .
C28 C 0.67748(7) 0.61591(15) 0.11733(10) 0.0347(5) Uani 1 1 d . . .
H36 H 0.6993 0.6481 0.1553 0.052 Uiso 1 1 calc R . .
H37 H 0.6558 0.5761 0.1275 0.052 Uiso 1 1 calc R . .
H38 H 0.6609 0.6670 0.0866 0.052 Uiso 1 1 calc R . .
C29 C 0.73816(7) 0.61592(15) 0.04819(10) 0.0359(5) Uani 1 1 d . . .
H39 H 0.7153 0.6545 0.0144 0.054 Uiso 1 1 calc R . .
H40 H 0.7559 0.5754 0.0313 0.054 Uiso 1 1 calc R . .
H41 H 0.7586 0.6615 0.0799 0.054 Uiso 1 1 calc R . .
C30 C 0.60133(8) 0.61122(17) -0.03798(11) 0.0465(6) Uani 1 1 d . . .
H42 H 0.5751 0.6307 -0.0761 0.070 Uiso 1 1 calc R . .
H43 H 0.6258 0.6604 -0.0288 0.070 Uiso 1 1 calc R . .
H44 H 0.5920 0.6082 -0.0030 0.070 Uiso 1 1 calc R . .
C31 C 0.63829(7) 0.49685(17) -0.11710(9) 0.0382(5) Uani 1 1 d . . .
H45 H 0.6495 0.4323 -0.1247 0.057 Uiso 1 1 calc R . .
H46 H 0.6623 0.5471 -0.1080 0.057 Uiso 1 1 calc R . .
H47 H 0.6115 0.5169 -0.1543 0.057 Uiso 1 1 calc R . .
C32 C 0.57446(7) 0.39487(16) -0.07115(9) 0.0362(5) Uani 1 1 d . . .
H48 H 0.5500 0.4148 -0.1109 0.054 Uiso 1 1 calc R . .
H49 H 0.5628 0.3937 -0.0385 0.054 Uiso 1 1 calc R . .
H50 H 0.5854 0.3283 -0.0754 0.054 Uiso 1 1 calc R . .
C33 C 0.59226(6) 0.27349(13) 0.14335(8) 0.0190(4) Uani 1 1 d . . .
Si6 Si 0.624748(17) 0.20722(4) 0.22254(2) 0.02216(12) Uani 1 1 d . . .
Si7 Si 0.534336(17) 0.21050(4) 0.09729(2) 0.02279(12) Uani 1 1 d . . .
Si8 Si 0.581155(17) 0.41007(4) 0.16037(2) 0.02095(12) Uani 1 1 d . . .
C34 C 0.68762(6) 0.22477(14) 0.24685(8) 0.0281(4) Uani 1 1 d . . .
H51 H 0.7042 0.1968 0.2887 0.042 Uiso 1 1 calc R . .
H52 H 0.6944 0.2961 0.2474 0.042 Uiso 1 1 calc R . .
H53 H 0.6971 0.1906 0.2172 0.042 Uiso 1 1 calc R . .
C35 C 0.61259(7) 0.07038(14) 0.22322(10) 0.0323(5) Uani 1 1 d . . .
H54 H 0.6179 0.0371 0.1895 0.049 Uiso 1 1 calc R . .
H55 H 0.5807 0.0609 0.2170 0.049 Uiso 1 1 calc R . .
H56 H 0.6328 0.0417 0.2635 0.049 Uiso 1 1 calc R . .
C36 C 0.61147(7) 0.25284(15) 0.28904(9) 0.0319(5) Uani 1 1 d . . .
H57 H 0.5795 0.2385 0.2802 0.048 Uiso 1 1 calc R . .
H58 H 0.6167 0.3249 0.2940 0.048 Uiso 1 1 calc R . .
H59 H 0.6313 0.2189 0.3276 0.048 Uiso 1 1 calc R . .
C37 C 0.53620(7) 0.08019(16) 0.07006(10) 0.0377(5) Uani 1 1 d . . .
H60 H 0.5050 0.0548 0.0485 0.057 Uiso 1 1 calc R . .
H61 H 0.5531 0.0376 0.1061 0.057 Uiso 1 1 calc R . .
H62 H 0.5515 0.0798 0.0413 0.057 Uiso 1 1 calc R . .
C38 C 0.49906(6) 0.19917(15) 0.14435(9) 0.0287(4) Uani 1 1 d . . .
H63 H 0.4893 0.2656 0.1513 0.043 Uiso 1 1 calc R . .
H64 H 0.5174 0.1681 0.1847 0.043 Uiso 1 1 calc R . .
H65 H 0.4722 0.1579 0.1216 0.043 Uiso 1 1 calc R . .
C39 C 0.50249(7) 0.28178(18) 0.02361(9) 0.0386(5) Uani 1 1 d . . .
H66 H 0.4756 0.2437 -0.0032 0.058 Uiso 1 1 calc R . .
H67 H 0.5224 0.2927 0.0017 0.058 Uiso 1 1 calc R . .
H68 H 0.4929 0.3463 0.0338 0.058 Uiso 1 1 calc R . .
C40 C 0.53922(7) 0.42682(15) 0.19710(9) 0.0305(4) Uani 1 1 d . . .
H69 H 0.5456 0.3779 0.2307 0.046 Uiso 1 1 calc R . .
H70 H 0.5081 0.4169 0.1654 0.046 Uiso 1 1 calc R . .
H71 H 0.5421 0.4943 0.2143 0.046 Uiso 1 1 calc R . .
C41 C 0.63593(6) 0.46851(14) 0.21535(8) 0.0264(4) Uani 1 1 d . . .
H72 H 0.6314 0.5403 0.2181 0.040 Uiso 1 1 calc R . .
H73 H 0.6597 0.4572 0.1999 0.040 Uiso 1 1 calc R . .
H74 H 0.6453 0.4385 0.2568 0.040 Uiso 1 1 calc R . .
C42 C 0.55569(7) 0.49465(15) 0.08977(9) 0.0303(4) Uani 1 1 d . . .
H75 H 0.5236 0.5078 0.0810 0.046 Uiso 1 1 calc R . .
H76 H 0.5577 0.4621 0.0535 0.046 Uiso 1 1 calc R . .
H77 H 0.5726 0.5577 0.0982 0.046 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
Si1 0.0193(2) 0.0252(3) 0.0199(2) -0.0004(2) 0.0088(2) 0.0001(2)
C1 0.0228(10) 0.0293(10) 0.0251(10) 0.0014(8) 0.0117(9) 0.0013(8)
C2 0.0259(10) 0.0447(12) 0.0270(11) 0.0004(9) 0.0125(9) -0.0004(9)
C3 0.032(3) 0.019(5) 0.022(3) 0.000(3) 0.008(2) 0.006(4)
C4 0.0335(12) 0.0341(11) 0.0275(10) -0.0009(8) 0.0116(9) 0.0017(9)
C5 0.0513(14) 0.0348(12) 0.0241(10) 0.0002(9) 0.0161(10) 0.0018(10)
C6 0.038(3) 0.045(4) 0.022(2) -0.002(3) 0.004(2) 0.007(3)
C7 0.027(2) 0.075(4) 0.032(2) -0.003(2) 0.0064(19) -0.003(2)
C8 0.034(3) 0.070(4) 0.022(2) 0.001(2) 0.0115(19) -0.003(2)
C9 0.026(3) 0.014(5) 0.021(3) 0.000(3) 0.009(2) 0.001(4)
C10 0.048(3) 0.039(3) 0.022(2) 0.004(3) 0.005(2) -0.004(3)
C11 0.028(2) 0.072(4) 0.030(2) 0.007(2) 0.0051(19) 0.003(2)
C12 0.031(3) 0.060(4) 0.024(2) 0.001(2) 0.0108(19) 0.002(2)
C13 0.0157(8) 0.0213(9) 0.0168(8) 0.0010(7) 0.0057(7) 0.0012(7)
C14 0.0157(8) 0.0191(9) 0.0159(8) -0.0001(7) 0.0030(7) 0.0009(7)
C15 0.0182(9) 0.0177(8) 0.0179(8) 0.0020(7) 0.0068(7) -0.0019(7)
C16 0.0137(8) 0.0224(9) 0.0140(8) -0.0014(7) 0.0025(7) -0.0002(7)
C17 0.0186(9) 0.0175(9) 0.0185(8) 0.0000(7) 0.0059(7) 0.0028(7)
C18 0.0159(9) 0.0194(9) 0.0160(8) 0.0013(7) 0.0031(7) 0.0000(7)
C19 0.0197(9) 0.0184(9) 0.0217(9) -0.0002(7) 0.0105(8) 0.0006(7)
C20 0.0204(9) 0.0192(9) 0.0223(9) 0.0029(7) 0.0109(7) 0.0027(7)
Si2 0.0233(3) 0.0195(2) 0.0235(3) 0.0018(2) 0.0087(2) 0.0035(2)
Si3 0.0233(3) 0.0237(3) 0.0246(3) -0.0072(2) 0.0099(2) -0.0023(2)
Si4 0.0284(3) 0.0200(3) 0.0271(3) -0.0009(2) 0.0121(2) -0.0020(2)
Si5 0.0230(3) 0.0238(3) 0.0243(3) 0.0069(2) 0.0099(2) 0.0047(2)
C21 0.0241(10) 0.0323(11) 0.0321(11) 0.0003(9) 0.0046(9) 0.0026(8)
C22 0.0376(12) 0.0347(11) 0.0297(10) 0.0077(9) 0.0150(9) 0.0040(9)
C23 0.0392(12) 0.0300(11) 0.0374(11) 0.0027(9) 0.0131(10) 0.0129(9)
C24 0.0286(11) 0.0246(10) 0.0458(12) -0.0013(9) 0.0125(10) -0.0052(8)
C25 0.0365(12) 0.0575(15) 0.0472(13) -0.0314(12) 0.0184(11) -0.0103(11)
C26 0.0276(11) 0.0368(11) 0.0249(10) 0.0006(8) 0.0047(9) -0.0029(9)
C27 0.0412(13) 0.0342(12) 0.0343(12) -0.0047(9) 0.0014(10) -0.0010(10)
C28 0.0487(13) 0.0235(10) 0.0408(12) -0.0041(9) 0.0273(11) -0.0026(9)
C29 0.0381(12) 0.0294(11) 0.0467(12) -0.0061(9) 0.0241(10) -0.0090(9)
C30 0.0443(14) 0.0372(13) 0.0479(13) 0.0040(10) 0.0084(11) 0.0184(10)
C31 0.0346(12) 0.0503(13) 0.0308(11) 0.0157(10) 0.0143(10) 0.0080(10)
C32 0.0269(11) 0.0444(12) 0.0308(11) 0.0095(9) 0.0050(9) -0.0042(9)
C33 0.0193(9) 0.0202(9) 0.0191(8) -0.0015(7) 0.0093(7) -0.0010(7)
Si6 0.0263(3) 0.0214(3) 0.0198(2) 0.0021(2) 0.0105(2) 0.0017(2)
Si7 0.0199(3) 0.0278(3) 0.0224(3) -0.0043(2) 0.0104(2) -0.0047(2)
Si8 0.0223(3) 0.0205(2) 0.0208(2) -0.00149(19) 0.0095(2) 0.0023(2)
C34 0.0279(10) 0.0299(10) 0.0214(9) 0.0014(8) 0.0049(8) 0.0037(8)
C35 0.0384(12) 0.0253(10) 0.0389(11) 0.0056(9) 0.0215(10) 0.0031(9)
C36 0.0426(12) 0.0324(11) 0.0246(10) 0.0043(8) 0.0177(9) 0.0055(9)
C37 0.0282(11) 0.0407(12) 0.0480(13) -0.0224(10) 0.0196(10) -0.0131(9)
C38 0.0260(10) 0.0319(11) 0.0323(10) -0.0032(8) 0.0159(9) -0.0046(8)
C39 0.0270(11) 0.0573(14) 0.0256(10) 0.0048(10) 0.0046(9) -0.0148(10)
C40 0.0309(11) 0.0318(11) 0.0332(11) -0.0037(8) 0.0175(9) 0.0040(8)
C41 0.0313(11) 0.0218(9) 0.0260(10) -0.0040(8) 0.0116(8) -0.0024(8)
C42 0.0315(11) 0.0287(10) 0.0302(10) 0.0029(8) 0.0118(9) 0.0094(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
Si1 C1 1.8028(19) . ?
Si1 C13 1.8899(17) . ?
Si1 Si1 2.1872(10) 7_655 ?
C1 C2 1.214(3) . ?
C2 C9 1.446(9) . ?
C2 C3 1.459(9) . ?
C3 C4 1.369(15) . ?
C3 C8 1.401(16) . ?
C4 C5 1.386(3) . ?
C4 C9 1.416(14) . ?
C5 C6 1.368(7) . ?
C5 C10 1.403(7) . ?
C6 C7 1.374(8) . ?
C7 C8 1.381(6) . ?
C9 C12 1.377(14) . ?
C10 C11 1.383(8) . ?
C11 C12 1.396(6) . ?
C13 C18 1.414(2) . ?
C13 C14 1.419(2) . ?
C14 C15 1.404(2) . ?
C14 C19 1.520(2) . ?
C15 C16 1.408(2) . ?
C16 C17 1.398(2) . ?
C16 C33 1.558(2) . ?
C17 C18 1.403(2) . ?
C18 C20 1.520(2) . ?
C19 Si2 1.8972(17) . ?
C19 Si3 1.9008(17) . ?
C20 Si4 1.8937(18) . ?
C20 Si5 1.9099(17) . ?
Si2 C21 1.859(2) . ?
Si2 C23 1.862(2) . ?
Si2 C22 1.864(2) . ?
Si3 C25 1.866(2) . ?
Si3 C26 1.869(2) . ?
Si3 C24 1.871(2) . ?
Si4 C27 1.863(2) . ?
Si4 C29 1.863(2) . ?
Si4 C28 1.871(2) . ?
Si5 C31 1.858(2) . ?
Si5 C32 1.863(2) . ?
Si5 C30 1.871(2) . ?
C33 Si7 1.9228(17) . ?
C33 Si6 1.9353(17) . ?
C33 Si8 1.9380(18) . ?
Si6 C34 1.8734(19) . ?
Si6 C35 1.8774(19) . ?
Si6 C36 1.8779(19) . ?
Si7 C37 1.869(2) . ?
Si7 C39 1.872(2) . ?
Si7 C38 1.8803(18) . ?
Si8 C41 1.8755(18) . ?
Si8 C40 1.8824(19) . ?
Si8 C42 1.8951(19) . ?

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
C1 Si1 C13 110.94(8) . . ?
C1 Si1 Si1 115.98(7) . 7_655 ?
C13 Si1 Si1 131.53(6) . 7_655 ?
C2 C1 Si1 175.66(17) . . ?
C1 C2 C9 169.0(4) . . ?
C1 C2 C3 173.9(4) . . ?
C9 C2 C3 17.1(5) . . ?
C4 C3 C8 118.0(7) . . ?
C4 C3 C2 121.0(11) . . ?
C8 C3 C2 120.6(11) . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 C9 17.7(5) . . ?
C5 C4 C9 120.0(5) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 C10 29.0(2) . . ?
C4 C5 C10 119.0(3) . . ?
C5 C6 C7 119.7(5) . . ?
C6 C7 C8 120.1(5) . . ?
C7 C8 C3 120.6(6) . . ?
C12 C9 C4 119.6(7) . . ?
C12 C9 C2 121.6(10) . . ?
C4 C9 C2 118.7(9) . . ?
C11 C10 C5 120.9(5) . . ?
C10 C11 C12 119.6(5) . . ?
C9 C12 C11 120.5(6) . . ?
C18 C13 C14 118.07(15) . . ?
C18 C13 Si1 122.30(13) . . ?
C14 C13 Si1 119.34(13) . . ?
C15 C14 C13 119.90(15) . . ?
C15 C14 C19 119.07(15) . . ?
C13 C14 C19 121.01(15) . . ?
C14 C15 C16 123.09(16) . . ?
C17 C16 C15 115.51(15) . . ?
C17 C16 C33 123.24(15) . . ?
C15 C16 C33 121.25(15) . . ?
C16 C17 C18 123.68(16) . . ?
C17 C18 C13 119.69(16) . . ?
C17 C18 C20 118.24(15) . . ?
C13 C18 C20 122.02(15) . . ?
C14 C19 Si2 111.41(11) . . ?
C14 C19 Si3 112.70(11) . . ?
Si2 C19 Si3 120.46(9) . . ?
C18 C20 Si4 113.19(11) . . ?
C18 C20 Si5 112.21(12) . . ?
Si4 C20 Si5 119.90(9) . . ?
C21 Si2 C23 111.54(9) . . ?
C21 Si2 C22 108.39(9) . . ?
C23 Si2 C22 105.87(10) . . ?
C21 Si2 C19 106.33(8) . . ?
C23 Si2 C19 108.98(8) . . ?
C22 Si2 C19 115.81(8) . . ?
C25 Si3 C26 106.59(10) . . ?
C25 Si3 C24 105.97(11) . . ?
C26 Si3 C24 111.60(9) . . ?
C25 Si3 C19 110.18(9) . . ?
C26 Si3 C19 109.49(8) . . ?
C24 Si3 C19 112.78(9) . . ?
C27 Si4 C29 109.37(10) . . ?
C27 Si4 C28 109.19(10) . . ?
C29 Si4 C28 106.75(9) . . ?
C27 Si4 C20 107.16(9) . . ?
C29 Si4 C20 106.99(9) . . ?
C28 Si4 C20 117.21(9) . . ?
C31 Si5 C32 107.61(10) . . ?
C31 Si5 C30 107.00(11) . . ?
C32 Si5 C30 108.77(11) . . ?
C31 Si5 C20 109.42(8) . . ?
C32 Si5 C20 110.73(8) . . ?
C30 Si5 C20 113.10(9) . . ?
C16 C33 Si7 109.58(11) . . ?
C16 C33 Si6 107.62(11) . . ?
Si7 C33 Si6 110.90(9) . . ?
C16 C33 Si8 112.45(11) . . ?
Si7 C33 Si8 108.32(8) . . ?
Si6 C33 Si8 107.99(8) . . ?
C34 Si6 C35 108.76(9) . . ?
C34 Si6 C36 106.64(9) . . ?
C35 Si6 C36 101.14(9) . . ?
C34 Si6 C33 109.06(8) . . ?
C35 Si6 C33 115.11(8) . . ?
C36 Si6 C33 115.54(8) . . ?
C37 Si7 C39 104.10(11) . . ?
C37 Si7 C38 103.61(9) . . ?
C39 Si7 C38 110.49(9) . . ?
C37 Si7 C33 116.39(9) . . ?
C39 Si7 C33 109.47(8) . . ?
C38 Si7 C33 112.36(8) . . ?
C41 Si8 C40 106.24(9) . . ?
C41 Si8 C42 107.47(9) . . ?
C40 Si8 C42 101.18(9) . . ?
C41 Si8 C33 109.70(8) . . ?
C40 Si8 C33 115.61(8) . . ?
C42 Si8 C33 115.84(8) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.044