#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:12:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178553 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/61/4066119.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4066119
loop_
_publ_author_name
'Spirk, Stefan'
'Belaj, Ferdinand'
'Albering, Jörg H.'
'Pietschnig, Rudolf'
_publ_section_title
;
 Formation of a Silylated 1-Silaallene via an Intermediate
 1-Chloro-1-silaallene
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2981
_journal_paper_doi               10.1021/om100299w
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         '2(C37 H52 Si2), C6 H6'
_chemical_formula_sum            'C80 H110 Si4'
_chemical_formula_weight         1184.04
_chemical_name_systematic
; 1-(2,6-dimesitylphenyl)-1,3-di(tert-butyl)-3-trimethylsilyl-1-sila-allene
benzene solvate (2:1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual edited SHELXL-97 .cif file'
_cell_angle_alpha                102.985(3)
_cell_angle_beta                 104.076(3)
_cell_angle_gamma                90.135(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8900(9)
_cell_length_b                   13.6503(9)
_cell_length_c                   23.2007(16)
_cell_measurement_reflns_used    9562
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.41
_cell_volume                     3552.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            62663
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         16042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²+5.6023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                14089
_reflns_number_total             16042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100299w_si_003.cif
_cod_data_source_block           SiCC
_cod_database_code               4066119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Si1 Si 0.90064(5) 0.35352(4) 0.22930(3) 0.01511(12) Uani 1 1 d .
C2 C 0.96283(18) 0.33484(14) 0.29954(9) 0.0166(4) Uani 1 1 d .
C3 C 1.01103(18) 0.31048(14) 0.35181(9) 0.0156(4) Uani 1 1 d .
C4 C 0.86443(18) 0.23685(15) 0.16358(9) 0.0177(4) Uani 1 1 d .
C5 C 0.7738(2) 0.25769(18) 0.10896(10) 0.0256(5) Uani 1 1 d .
H501 H 0.8046 0.3114 0.0943 0.034(4) Uiso 1 1 calc R
H502 H 0.7029 0.2786 0.1215 0.034(4) Uiso 1 1 calc R
H503 H 0.7558 0.1964 0.0761 0.034(4) Uiso 1 1 calc R
C6 C 0.8137(2) 0.15301(16) 0.18642(11) 0.0252(5) Uani 1 1 d .
H601 H 0.7994 0.0906 0.1544 0.034(4) Uiso 1 1 calc R
H602 H 0.7405 0.1733 0.1965 0.034(4) Uiso 1 1 calc R
H603 H 0.8690 0.1418 0.2229 0.034(4) Uiso 1 1 calc R
C7 C 0.9744(2) 0.20005(16) 0.14385(10) 0.0229(4) Uani 1 1 d .
H701 H 0.9548 0.1375 0.1120 0.031(4) Uiso 1 1 calc R
H702 H 1.0322 0.1877 0.1791 0.031(4) Uiso 1 1 calc R
H703 H 1.0063 0.2515 0.1278 0.031(4) Uiso 1 1 calc R
C11 C 0.86840(17) 0.48317(15) 0.21598(9) 0.0150(4) Uani 1 1 d .
C12 C 0.92188(18) 0.52202(16) 0.17659(9) 0.0181(4) Uani 1 1 d .
C13 C 0.89510(19) 0.61649(17) 0.16505(11) 0.0226(4) Uani 1 1 d .
H13 H 0.9303 0.6417 0.1382 0.031(4) Uiso 1 1 calc R
C14 C 0.8180(2) 0.67376(17) 0.19217(11) 0.0251(5) Uani 1 1 d .
H14 H 0.7998 0.7376 0.1836 0.031(4) Uiso 1 1 calc R
C15 C 0.76691(19) 0.63793(16) 0.23203(10) 0.0213(4) Uani 1 1 d .
H15 H 0.7148 0.6779 0.2511 0.031(4) Uiso 1 1 calc R
C16 C 0.79187(17) 0.54339(15) 0.24427(9) 0.0158(4) Uani 1 1 d .
C21 C 1.01404(18) 0.46882(15) 0.14989(9) 0.0178(4) Uani 1 1 d .
C22 C 1.12514(18) 0.46648(15) 0.18861(9) 0.0167(4) Uani 1 1 d .
C23 C 1.21244(19) 0.42063(16) 0.16390(10) 0.0189(4) Uani 1 1 d .
H23 H 1.2862 0.4170 0.1905 0.023(3) Uiso 1 1 calc R
C24 C 1.1958(2) 0.37968(17) 0.10144(10) 0.0230(4) Uani 1 1 d .
C25 C 1.0872(2) 0.38581(18) 0.06391(10) 0.0238(5) Uani 1 1 d .
H25 H 1.0739 0.3586 0.0212 0.023(3) Uiso 1 1 calc R
C26 C 0.99678(19) 0.43050(17) 0.08656(10) 0.0223(4) Uani 1 1 d .
C27 C 1.15475(19) 0.52096(16) 0.25497(9) 0.0194(4) Uani 1 1 d .
H271 H 1.2330 0.5056 0.2750 0.039(5) Uiso 1 1 calc R
H272 H 1.0986 0.4991 0.2749 0.039(5) Uiso 1 1 calc R
H273 H 1.1520 0.5937 0.2582 0.039(5) Uiso 1 1 calc R
C28 C 1.2937(2) 0.3342(2) 0.07588(12) 0.0347(6) Uani 1 1 d .
H281 H 1.2943 0.2624 0.0757 0.056(6) Uiso 1 1 calc R
H282 H 1.3677 0.3683 0.1012 0.056(6) Uiso 1 1 calc R
H283 H 1.2829 0.3424 0.0340 0.056(6) Uiso 1 1 calc R
C29 C 0.8841(2) 0.4391(2) 0.04119(11) 0.0328(6) Uani 1 1 d .
H291 H 0.8941 0.4923 0.0204 0.047(5) Uiso 1 1 calc R
H292 H 0.8228 0.4557 0.0628 0.047(5) Uiso 1 1 calc R
H293 H 0.8624 0.3748 0.0110 0.047(5) Uiso 1 1 calc R
C31 C 0.73556(17) 0.51345(14) 0.28954(9) 0.0150(4) Uani 1 1 d .
C32 C 0.78608(18) 0.54895(15) 0.35231(10) 0.0178(4) Uani 1 1 d .
C33 C 0.73003(19) 0.52565(16) 0.39418(10) 0.0198(4) Uani 1 1 d .
H33 H 0.7640 0.5503 0.4366 0.023(3) Uiso 1 1 calc R
C34 C 0.62596(19) 0.46744(16) 0.37584(10) 0.0202(4) Uani 1 1 d .
C35 C 0.57632(18) 0.43516(16) 0.31368(10) 0.0206(4) Uani 1 1 d .
H35 H 0.5043 0.3965 0.3002 0.023(3) Uiso 1 1 calc R
C36 C 0.62883(18) 0.45767(15) 0.27036(10) 0.0177(4) Uani 1 1 d .
C37 C 0.8996(2) 0.61141(18) 0.37426(11) 0.0268(5) Uani 1 1 d .
H371 H 0.9243 0.6257 0.4190 0.069(7) Uiso 1 1 calc R
H372 H 0.8894 0.6749 0.3611 0.069(7) Uiso 1 1 calc R
H373 H 0.9588 0.5742 0.3570 0.069(7) Uiso 1 1 calc R
C38 C 0.5712(2) 0.43794(19) 0.42232(11) 0.0284(5) Uani 1 1 d .
H381 H 0.4871 0.4261 0.4053 0.061(6) Uiso 1 1 calc R
H382 H 0.5869 0.4923 0.4594 0.061(6) Uiso 1 1 calc R
H383 H 0.6041 0.3763 0.4324 0.061(6) Uiso 1 1 calc R
C39 C 0.5695(2) 0.42316(19) 0.20314(11) 0.0270(5) Uani 1 1 d .
H391 H 0.4851 0.4220 0.1976 0.082(8) Uiso 1 1 calc R
H392 H 0.5921 0.3554 0.1873 0.082(8) Uiso 1 1 calc R
H393 H 0.5928 0.4697 0.1810 0.082(8) Uiso 1 1 calc R
Si2 Si 1.17442(5) 0.33888(4) 0.37840(3) 0.01621(12) Uani 1 1 d .
C41 C 1.2571(2) 0.27565(17) 0.43821(11) 0.0240(5) Uani 1 1 d .
H411 H 1.2502 0.2026 0.4219 0.038(5) Uiso 1 1 calc R
H412 H 1.2251 0.2919 0.4741 0.038(5) Uiso 1 1 calc R
H413 H 1.3391 0.2995 0.4499 0.038(5) Uiso 1 1 calc R
C42 C 1.1989(2) 0.47715(15) 0.41193(10) 0.0211(4) Uani 1 1 d .
H421 H 1.2826 0.4951 0.4259 0.040(5) Uiso 1 1 calc R
H422 H 1.1635 0.4953 0.4466 0.040(5) Uiso 1 1 calc R
H423 H 1.1636 0.5137 0.3809 0.040(5) Uiso 1 1 calc R
C43 C 1.24084(19) 0.30285(16) 0.31233(10) 0.0209(4) Uani 1 1 d .
H431 H 1.1898 0.3198 0.2763 0.040(5) Uiso 1 1 calc R
H432 H 1.2511 0.2302 0.3038 0.040(5) Uiso 1 1 calc R
H433 H 1.3166 0.3395 0.3221 0.040(5) Uiso 1 1 calc R
C44 C 0.93837(17) 0.27648(14) 0.39161(9) 0.0129(4) Uani 1 1 d .
C45 C 0.80790(19) 0.26092(17) 0.35847(10) 0.0215(4) Uani 1 1 d .
H451 H 0.7635 0.2461 0.3863 0.030(4) Uiso 1 1 calc R
H452 H 0.7961 0.2045 0.3226 0.030(4) Uiso 1 1 calc R
H453 H 0.7813 0.3223 0.3455 0.030(4) Uiso 1 1 calc R
C46 C 0.9785(2) 0.17507(17) 0.40593(11) 0.0251(5) Uani 1 1 d .
H461 H 1.0597 0.1836 0.4296 0.036(5) Uiso 1 1 calc R
H462 H 0.9714 0.1245 0.3676 0.036(5) Uiso 1 1 calc R
H463 H 0.9298 0.1527 0.4297 0.036(5) Uiso 1 1 calc R
C47 C 0.9548(2) 0.35686(17) 0.45140(10) 0.0238(5) Uani 1 1 d .
H471 H 1.0372 0.3653 0.4731 0.032(4) Uiso 1 1 calc R
H472 H 0.9094 0.3357 0.4770 0.032(4) Uiso 1 1 calc R
H473 H 0.9284 0.4209 0.4423 0.032(4) Uiso 1 1 calc R
Si51 Si 0.34105(5) 0.85669(4) 0.22950(3) 0.01486(12) Uani 1 1 d .
C52 C 0.34694(18) 0.83614(14) 0.29974(9) 0.0165(4) Uani 1 1 d .
C53 C 0.34878(18) 0.81089(14) 0.35166(9) 0.0155(4) Uani 1 1 d .
C54 C 0.30969(18) 0.74080(15) 0.16311(9) 0.0173(4) Uani 1 1 d .
C55 C 0.3416(2) 0.76265(17) 0.10699(10) 0.0249(5) Uani 1 1 d .
H551 H 0.3267 0.7014 0.0741 0.039(5) Uiso 1 1 calc R
H552 H 0.4240 0.7847 0.1176 0.039(5) Uiso 1 1 calc R
H553 H 0.2944 0.8159 0.0934 0.039(5) Uiso 1 1 calc R
C56 C 0.3836(2) 0.65695(16) 0.18372(11) 0.0247(5) Uani 1 1 d .
H561 H 0.3702 0.5967 0.1501 0.031(4) Uiso 1 1 calc R
H562 H 0.3619 0.6409 0.2188 0.031(4) Uiso 1 1 calc R
H563 H 0.4660 0.6797 0.1954 0.031(4) Uiso 1 1 calc R
C57 C 0.18091(19) 0.70407(16) 0.14606(10) 0.0220(4) Uani 1 1 d .
H571 H 0.1328 0.7554 0.1307 0.028(4) Uiso 1 1 calc R
H572 H 0.1598 0.6920 0.1823 0.028(4) Uiso 1 1 calc R
H573 H 0.1681 0.6414 0.1143 0.028(4) Uiso 1 1 calc R
C61 C 0.36472(18) 0.98689(14) 0.21794(9) 0.0148(4) Uani 1 1 d .
C62 C 0.27498(18) 1.02926(15) 0.18018(9) 0.0172(4) Uani 1 1 d .
C63 C 0.2932(2) 1.12524(17) 0.17105(10) 0.0224(4) Uani 1 1 d .
H63 H 0.2329 1.1531 0.1457 0.028(4) Uiso 1 1 calc R
C64 C 0.3976(2) 1.18006(17) 0.19834(11) 0.0245(5) Uani 1 1 d .
H64 H 0.4094 1.2446 0.1910 0.028(4) Uiso 1 1 calc R
C65 C 0.48479(19) 1.14115(16) 0.23620(10) 0.0199(4) Uani 1 1 d .
H65 H 0.5559 1.1799 0.2556 0.028(4) Uiso 1 1 calc R
C66 C 0.47013(18) 1.04538(15) 0.24656(9) 0.0157(4) Uani 1 1 d .
C71 C 0.15798(18) 0.97740(15) 0.15214(10) 0.0176(4) Uani 1 1 d .
C72 C 0.08117(18) 0.97065(15) 0.18937(9) 0.0168(4) Uani 1 1 d .
C73 C -0.02830(19) 0.92346(16) 0.16305(10) 0.0204(4) Uani 1 1 d .
H73 H -0.0782 0.9169 0.1885 0.030(4) Uiso 1 1 calc R
C74 C -0.0670(2) 0.88545(17) 0.10031(10) 0.0234(5) Uani 1 1 d .
C75 C 0.0074(2) 0.89694(18) 0.06411(10) 0.0252(5) Uani 1 1 d .
H75 H -0.0186 0.8722 0.0211 0.030(4) Uiso 1 1 calc R
C76 C 0.1179(2) 0.94307(18) 0.08832(10) 0.0232(4) Uani 1 1 d .
C77 C 0.11148(19) 1.02272(16) 0.25634(9) 0.0191(4) Uani 1 1 d .
H771 H 0.1143 1.0959 0.2607 0.040(5) Uiso 1 1 calc R
H772 H 0.1875 1.0028 0.2764 0.040(5) Uiso 1 1 calc R
H773 H 0.0524 1.0033 0.2753 0.040(5) Uiso 1 1 calc R
C78 C -0.1875(2) 0.8360(2) 0.07302(12) 0.0349(6) Uani 1 1 d .
H781 H -0.2154 0.8442 0.0311 0.067(7) Uiso 1 1 calc R
H782 H -0.2399 0.8676 0.0975 0.067(7) Uiso 1 1 calc R
H783 H -0.1857 0.7641 0.0727 0.067(7) Uiso 1 1 calc R
C79 C 0.1895(2) 0.9596(2) 0.04529(11) 0.0335(6) Uani 1 1 d .
H791 H 0.1697 0.9054 0.0081 0.060(6) Uiso 1 1 calc R
H792 H 0.2722 0.9597 0.0653 0.060(6) Uiso 1 1 calc R
H793 H 0.1729 1.0245 0.0346 0.060(6) Uiso 1 1 calc R
C81 C 0.56862(17) 1.01233(14) 0.29083(9) 0.0156(4) Uani 1 1 d .
C82 C 0.58014(18) 1.04893(15) 0.35373(10) 0.0183(4) Uani 1 1 d .
C83 C 0.67569(19) 1.02374(16) 0.39472(10) 0.0199(4) Uani 1 1 d .
H83 H 0.6837 1.0484 0.4373 0.030(4) Uiso 1 1 calc R
C84 C 0.75937(19) 0.96382(16) 0.37541(10) 0.0202(4) Uani 1 1 d .
C85 C 0.74757(18) 0.92940(16) 0.31316(10) 0.0200(4) Uani 1 1 d .
H85 H 0.8048 0.8888 0.2993 0.030(4) Uiso 1 1 calc R
C86 C 0.65314(18) 0.95324(15) 0.27043(10) 0.0181(4) Uani 1 1 d .
C87 C 0.4911(2) 1.11367(18) 0.37683(11) 0.0275(5) Uani 1 1 d .
H871 H 0.5098 1.1270 0.4215 0.058(6) Uiso 1 1 calc R
H872 H 0.4140 1.0787 0.3598 0.058(6) Uiso 1 1 calc R
H873 H 0.4912 1.1775 0.3642 0.058(6) Uiso 1 1 calc R
C88 C 0.8586(2) 0.93323(19) 0.42115(11) 0.0283(5) Uani 1 1 d .
H881 H 0.8361 0.8697 0.4295 0.075(7) Uiso 1 1 calc R
H882 H 0.8768 0.9857 0.4592 0.075(7) Uiso 1 1 calc R
H883 H 0.9270 0.9244 0.4045 0.075(7) Uiso 1 1 calc R
C89 C 0.6450(2) 0.91611(19) 0.20341(11) 0.0264(5) Uani 1 1 d .
H891 H 0.7214 0.8962 0.1976 0.044(8) Uiso 0.50 1 calc PR
H892 H 0.6196 0.9699 0.1824 0.044(8) Uiso 0.50 1 calc PR
H893 H 0.5888 0.8580 0.1865 0.044(8) Uiso 0.50 1 calc PR
H894 H 0.5652 0.9199 0.1801 0.044(8) Uiso 0.50 1 calc PR
H895 H 0.6670 0.8461 0.1953 0.044(8) Uiso 0.50 1 calc PR
H896 H 0.6977 0.9581 0.1911 0.044(8) Uiso 0.50 1 calc PR
Si52 Si 0.21076(5) 0.83934(4) 0.37845(3) 0.01592(12) Uani 1 1 d .
C91 C 0.1847(2) 0.77618(17) 0.43829(11) 0.0235(5) Uani 1 1 d .
H911 H 0.1128 0.7987 0.4493 0.038(5) Uiso 1 1 calc R
H912 H 0.2500 0.7938 0.4746 0.038(5) Uiso 1 1 calc R
H913 H 0.1775 0.7030 0.4223 0.038(5) Uiso 1 1 calc R
C92 C 0.2187(2) 0.97770(16) 0.41221(10) 0.0209(4) Uani 1 1 d .
H921 H 0.2300 1.0144 0.3821 0.036(5) Uiso 1 1 calc R
H922 H 0.2840 0.9950 0.4485 0.036(5) Uiso 1 1 calc R
H923 H 0.1463 0.9962 0.4237 0.036(5) Uiso 1 1 calc R
C93 C 0.08149(19) 0.80290(16) 0.31233(10) 0.0210(4) Uani 1 1 d .
H931 H 0.0629 0.7303 0.3040 0.039(5) Uiso 1 1 calc R
H932 H 0.0984 0.8197 0.2763 0.039(5) Uiso 1 1 calc R
H933 H 0.0151 0.8396 0.3220 0.039(5) Uiso 1 1 calc R
C94 C 0.45877(17) 0.77583(14) 0.39073(9) 0.0132(4) Uani 1 1 d .
C95 C 0.55650(19) 0.75947(16) 0.35717(10) 0.0213(4) Uani 1 1 d .
H951 H 0.5719 0.8209 0.3445 0.034(4) Uiso 1 1 calc R
H952 H 0.5327 0.7036 0.3211 0.034(4) Uiso 1 1 calc R
H953 H 0.6271 0.7435 0.3846 0.034(4) Uiso 1 1 calc R
C96 C 0.4310(2) 0.67480(17) 0.40516(11) 0.0252(5) Uani 1 1 d .
H961 H 0.5020 0.6516 0.4283 0.037(5) Uiso 1 1 calc R
H962 H 0.4000 0.6245 0.3669 0.037(5) Uiso 1 1 calc R
H963 H 0.3732 0.6841 0.4294 0.037(5) Uiso 1 1 calc R
C97 C 0.5003(2) 0.85605(18) 0.45046(10) 0.0241(5) Uani 1 1 d .
H971 H 0.5188 0.9200 0.4413 0.033(4) Uiso 1 1 calc R
H972 H 0.5698 0.8345 0.4759 0.033(4) Uiso 1 1 calc R
H973 H 0.4388 0.8650 0.4724 0.033(4) Uiso 1 1 calc R
C101 C 0.5430(3) 0.5936(3) 0.03631(15) 0.0472(7) Uani 1 1 d .
H101 H 0.5728 0.6581 0.0611 0.069(7) Uiso 1 1 calc R
C102 C 0.5819(3) 0.5078(3) 0.05472(14) 0.0470(8) Uani 1 1 d .
H102 H 0.6380 0.5131 0.0924 0.069(7) Uiso 1 1 calc R
C103 C 0.5395(3) 0.4144(3) 0.01840(17) 0.0525(8) Uani 1 1 d .
H103 H 0.5670 0.3553 0.0309 0.069(7) Uiso 1 1 calc R
C104 C 0.5014(3) 0.0199(3) 0.06059(14) 0.0481(8) Uani 1 1 d .
H104 H 0.5020 0.0332 0.1026 0.076(8) Uiso 1 1 calc R
C105 C 0.4895(3) 0.0968(2) 0.03115(15) 0.0435(7) Uani 1 1 d .
H105 H 0.4827 0.1637 0.0525 0.076(8) Uiso 1 1 calc R
C106 C 0.4875(3) 0.0756(3) -0.03013(17) 0.0511(8) Uani 1 1 d .
H106 H 0.4783 0.1283 -0.0513 0.076(8) Uiso 1 1 calc R
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'
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 Si1 C11 122.10(9) . . yes
C2 Si1 C4 116.76(9) . . yes
C11 Si1 C4 121.13(9) . . yes
C3 C2 Si1 174.24(17) . . yes
C2 C3 C44 122.49(19) . . yes
C2 C3 Si2 113.79(16) . . yes
C44 C3 Si2 123.17(14) . . yes
C5 C4 C7 109.98(18) . . ?
C5 C4 C6 108.66(18) . . ?
C7 C4 C6 108.38(18) . . ?
C5 C4 Si1 111.09(14) . . ?
C7 C4 Si1 110.81(14) . . ?
C6 C4 Si1 107.83(14) . . ?
C4 C5 H501 109.5 . . ?
C4 C5 H502 109.5 . . ?
H501 C5 H502 109.5 . . ?
C4 C5 H503 109.5 . . ?
H501 C5 H503 109.5 . . ?
H502 C5 H503 109.5 . . ?
C4 C6 H601 109.5 . . ?
C4 C6 H602 109.5 . . ?
H601 C6 H602 109.5 . . ?
C4 C6 H603 109.5 . . ?
H601 C6 H603 109.5 . . ?
H602 C6 H603 109.5 . . ?
C4 C7 H701 109.5 . . ?
C4 C7 H702 109.5 . . ?
H701 C7 H702 109.5 . . ?
C4 C7 H703 109.5 . . ?
H701 C7 H703 109.5 . . ?
H702 C7 H703 109.5 . . ?
C16 C11 C12 118.51(18) . . ?
C16 C11 Si1 121.59(15) . . ?
C12 C11 Si1 119.90(15) . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 C21 117.44(19) . . ?
C11 C12 C21 122.43(18) . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.27(19) . . ?
C15 C16 C31 116.16(18) . . ?
C11 C16 C31 123.55(18) . . ?
C26 C21 C22 118.9(2) . . ?
C26 C21 C12 121.91(19) . . ?
C22 C21 C12 118.81(18) . . ?
C23 C22 C21 119.26(19) . . ?
C23 C22 C27 118.91(19) . . ?
C21 C22 C27 121.56(19) . . ?
C22 C23 C24 122.4(2) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 117.4(2) . . ?
C25 C24 C28 121.5(2) . . ?
C23 C24 C28 121.0(2) . . ?
C24 C25 C26 122.3(2) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 119.6(2) . . ?
C25 C26 C29 118.0(2) . . ?
C21 C26 C29 122.4(2) . . ?
C22 C27 H271 109.5 . . ?
C22 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
C22 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C24 C28 H281 109.5 . . ?
C24 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
C24 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C26 C29 H291 109.5 . . ?
C26 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C26 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
C36 C31 C32 119.41(19) . . ?
C36 C31 C16 121.01(18) . . ?
C32 C31 C16 119.37(18) . . ?
C33 C32 C31 119.17(19) . . ?
C33 C32 C37 120.29(19) . . ?
C31 C32 C37 120.54(19) . . ?
C34 C33 C32 122.1(2) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C35 C34 C33 117.8(2) . . ?
C35 C34 C38 121.4(2) . . ?
C33 C34 C38 120.8(2) . . ?
C34 C35 C36 122.0(2) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 119.57(19) . . ?
C35 C36 C39 119.90(19) . . ?
C31 C36 C39 120.52(19) . . ?
C32 C37 H371 109.5 . . ?
C32 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C32 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C34 C38 H381 109.5 . . ?
C34 C38 H382 109.5 . . ?
H381 C38 H382 109.5 . . ?
C34 C38 H383 109.5 . . ?
H381 C38 H383 109.5 . . ?
H382 C38 H383 109.5 . . ?
C36 C39 H391 109.5 . . ?
C36 C39 H392 109.5 . . ?
H391 C39 H392 109.5 . . ?
C36 C39 H393 109.5 . . ?
H391 C39 H393 109.5 . . ?
H392 C39 H393 109.5 . . ?
C43 Si2 C42 110.18(10) . . ?
C43 Si2 C41 106.10(10) . . ?
C42 Si2 C41 106.43(10) . . ?
C43 Si2 C3 109.94(9) . . ?
C42 Si2 C3 106.86(9) . . ?
C41 Si2 C3 117.21(10) . . ?
Si2 C41 H411 109.5 . . ?
Si2 C41 H412 109.5 . . ?
H411 C41 H412 109.5 . . ?
Si2 C41 H413 109.5 . . ?
H411 C41 H413 109.5 . . ?
H412 C41 H413 109.5 . . ?
Si2 C42 H421 109.5 . . ?
Si2 C42 H422 109.5 . . ?
H421 C42 H422 109.5 . . ?
Si2 C42 H423 109.5 . . ?
H421 C42 H423 109.5 . . ?
H422 C42 H423 109.5 . . ?
Si2 C43 H431 109.5 . . ?
Si2 C43 H432 109.5 . . ?
H431 C43 H432 109.5 . . ?
Si2 C43 H433 109.5 . . ?
H431 C43 H433 109.5 . . ?
H432 C43 H433 109.5 . . ?
C47 C44 C46 109.55(17) . . ?
C47 C44 C45 109.31(17) . . ?
C46 C44 C45 107.43(17) . . ?
C47 C44 C3 108.94(16) . . ?
C46 C44 C3 110.05(16) . . ?
C45 C44 C3 111.54(16) . . ?
C44 C45 H451 109.5 . . ?
C44 C45 H452 109.5 . . ?
H451 C45 H452 109.5 . . ?
C44 C45 H453 109.5 . . ?
H451 C45 H453 109.5 . . ?
H452 C45 H453 109.5 . . ?
C44 C46 H461 109.5 . . ?
C44 C46 H462 109.5 . . ?
H461 C46 H462 109.5 . . ?
C44 C46 H463 109.5 . . ?
H461 C46 H463 109.5 . . ?
H462 C46 H463 109.5 . . ?
C44 C47 H471 109.5 . . ?
C44 C47 H472 109.5 . . ?
H471 C47 H472 109.5 . . ?
C44 C47 H473 109.5 . . ?
H471 C47 H473 109.5 . . ?
H472 C47 H473 109.5 . . ?
C52 Si51 C61 121.82(9) . . yes
C52 Si51 C54 116.30(9) . . yes
C61 Si51 C54 121.87(9) . . yes
C53 C52 Si51 174.44(17) . . yes
C52 C53 C94 122.61(19) . . yes
C52 C53 Si52 113.40(16) . . yes
C94 C53 Si52 123.46(14) . . yes
C55 C54 C56 108.95(18) . . ?
C55 C54 C57 109.41(18) . . ?
C56 C54 C57 108.50(17) . . ?
C55 C54 Si51 111.26(14) . . ?
C56 C54 Si51 107.80(14) . . ?
C57 C54 Si51 110.85(14) . . ?
C54 C55 H551 109.5 . . ?
C54 C55 H552 109.5 . . ?
H551 C55 H552 109.5 . . ?
C54 C55 H553 109.5 . . ?
H551 C55 H553 109.5 . . ?
H552 C55 H553 109.5 . . ?
C54 C56 H561 109.5 . . ?
C54 C56 H562 109.5 . . ?
H561 C56 H562 109.5 . . ?
C54 C56 H563 109.5 . . ?
H561 C56 H563 109.5 . . ?
H562 C56 H563 109.5 . . ?
C54 C57 H571 109.5 . . ?
C54 C57 H572 109.5 . . ?
H571 C57 H572 109.5 . . ?
C54 C57 H573 109.5 . . ?
H571 C57 H573 109.5 . . ?
H572 C57 H573 109.5 . . ?
C66 C61 C62 118.11(18) . . ?
C66 C61 Si51 121.82(15) . . ?
C62 C61 Si51 120.06(15) . . ?
C63 C62 C61 120.0(2) . . ?
C63 C62 C71 117.73(19) . . ?
C61 C62 C71 122.22(18) . . ?
C64 C63 C62 120.9(2) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C65 C64 C63 119.9(2) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 121.0(2) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C65 C66 C61 120.07(19) . . ?
C65 C66 C81 116.48(18) . . ?
C61 C66 C81 123.39(17) . . ?
C76 C71 C72 119.1(2) . . ?
C76 C71 C62 120.94(19) . . ?
C72 C71 C62 119.71(18) . . ?
C73 C72 C71 119.62(19) . . ?
C73 C72 C77 118.77(19) . . ?
C71 C72 C77 121.34(19) . . ?
C72 C73 C74 121.6(2) . . ?
C72 C73 H73 119.2 . . ?
C74 C73 H73 119.2 . . ?
C75 C74 C73 118.0(2) . . ?
C75 C74 C78 121.7(2) . . ?
C73 C74 C78 120.2(2) . . ?
C76 C75 C74 122.5(2) . . ?
C76 C75 H75 118.8 . . ?
C74 C75 H75 118.8 . . ?
C75 C76 C71 119.0(2) . . ?
C75 C76 C79 118.9(2) . . ?
C71 C76 C79 122.0(2) . . ?
C72 C77 H771 109.5 . . ?
C72 C77 H772 109.5 . . ?
H771 C77 H772 109.5 . . ?
C72 C77 H773 109.5 . . ?
H771 C77 H773 109.5 . . ?
H772 C77 H773 109.5 . . ?
C74 C78 H781 109.5 . . ?
C74 C78 H782 109.5 . . ?
H781 C78 H782 109.5 . . ?
C74 C78 H783 109.5 . . ?
H781 C78 H783 109.5 . . ?
H782 C78 H783 109.5 . . ?
C76 C79 H791 109.5 . . ?
C76 C79 H792 109.5 . . ?
H791 C79 H792 109.5 . . ?
C76 C79 H793 109.5 . . ?
H791 C79 H793 109.5 . . ?
H792 C79 H793 109.5 . . ?
C86 C81 C82 119.99(19) . . ?
C86 C81 C66 121.02(18) . . ?
C82 C81 C66 118.78(18) . . ?
C83 C82 C81 118.80(19) . . ?
C83 C82 C87 120.2(2) . . ?
C81 C82 C87 121.02(19) . . ?
C84 C83 C82 122.1(2) . . ?
C84 C83 H83 119.0 . . ?
C82 C83 H83 119.0 . . ?
C83 C84 C85 118.4(2) . . ?
C83 C84 C88 120.7(2) . . ?
C85 C84 C88 120.8(2) . . ?
C84 C85 C86 121.3(2) . . ?
C84 C85 H85 119.3 . . ?
C86 C85 H85 119.3 . . ?
C81 C86 C85 119.36(19) . . ?
C81 C86 C89 121.07(19) . . ?
C85 C86 C89 119.56(19) . . ?
C82 C87 H871 109.5 . . ?
C82 C87 H872 109.5 . . ?
H871 C87 H872 109.5 . . ?
C82 C87 H873 109.5 . . ?
H871 C87 H873 109.5 . . ?
H872 C87 H873 109.5 . . ?
C84 C88 H881 109.5 . . ?
C84 C88 H882 109.5 . . ?
H881 C88 H882 109.5 . . ?
C84 C88 H883 109.5 . . ?
H881 C88 H883 109.5 . . ?
H882 C88 H883 109.5 . . ?
C86 C89 H891 109.5 . . ?
C86 C89 H892 109.5 . . ?
H891 C89 H892 109.5 . . ?
C86 C89 H893 109.5 . . ?
H891 C89 H893 109.5 . . ?
H892 C89 H893 109.5 . . ?
C86 C89 H894 109.5 . . ?
H891 C89 H894 141.1 . . ?
H892 C89 H894 56.3 . . ?
H893 C89 H894 56.3 . . ?
C86 C89 H895 109.5 . . ?
H891 C89 H895 56.3 . . ?
H892 C89 H895 141.1 . . ?
H893 C89 H895 56.3 . . ?
H894 C89 H895 109.5 . . ?
C86 C89 H896 109.5 . . ?
H891 C89 H896 56.3 . . ?
H892 C89 H896 56.3 . . ?
H893 C89 H896 141.1 . . ?
H894 C89 H896 109.5 . . ?
H895 C89 H896 109.5 . . ?
C93 Si52 C92 110.39(10) . . ?
C93 Si52 C91 106.07(11) . . ?
C92 Si52 C91 106.24(10) . . ?
C93 Si52 C53 109.76(9) . . ?
C92 Si52 C53 107.00(9) . . ?
C91 Si52 C53 117.28(10) . . ?
Si52 C91 H911 109.5 . . ?
Si52 C91 H912 109.5 . . ?
H911 C91 H912 109.5 . . ?
Si52 C91 H913 109.5 . . ?
H911 C91 H913 109.5 . . ?
H912 C91 H913 109.5 . . ?
Si52 C92 H921 109.5 . . ?
Si52 C92 H922 109.5 . . ?
H921 C92 H922 109.5 . . ?
Si52 C92 H923 109.5 . . ?
H921 C92 H923 109.5 . . ?
H922 C92 H923 109.5 . . ?
Si52 C93 H931 109.5 . . ?
Si52 C93 H932 109.5 . . ?
H931 C93 H932 109.5 . . ?
Si52 C93 H933 109.5 . . ?
H931 C93 H933 109.5 . . ?
H932 C93 H933 109.5 . . ?
C97 C94 C95 109.57(17) . . ?
C97 C94 C53 108.53(16) . . ?
C95 C94 C53 111.63(16) . . ?
C97 C94 C96 109.49(17) . . ?
C95 C94 C96 107.51(17) . . ?
C53 C94 C96 110.09(16) . . ?
C94 C95 H951 109.5 . . ?
C94 C95 H952 109.5 . . ?
H951 C95 H952 109.5 . . ?
C94 C95 H953 109.5 . . ?
H951 C95 H953 109.5 . . ?
H952 C95 H953 109.5 . . ?
C94 C96 H961 109.5 . . ?
C94 C96 H962 109.5 . . ?
H961 C96 H962 109.5 . . ?
C94 C96 H963 109.5 . . ?
H961 C96 H963 109.5 . . ?
H962 C96 H963 109.5 . . ?
C94 C97 H971 109.5 . . ?
C94 C97 H972 109.5 . . ?
H971 C97 H972 109.5 . . ?
C94 C97 H973 109.5 . . ?
H971 C97 H973 109.5 . . ?
H972 C97 H973 109.5 . . ?
C102 C101 C103 119.9(3) . 2_665 ?
C102 C101 H101 120.1 . . ?
C103 C101 H101 120.1 2_665 . ?
C101 C102 C103 120.0(3) . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 C101 120.2(3) . 2_665 ?
C102 C103 H103 119.9 . . ?
C101 C103 H103 119.9 2_665 . ?
C106 C104 C105 120.5(3) 2_655 . ?
C106 C104 H104 119.8 2_655 . ?
C105 C104 H104 119.8 . . ?
C104 C105 C106 118.8(3) . . ?
C104 C105 H105 120.6 . . ?
C106 C105 H105 120.6 . . ?
C104 C106 C105 120.7(3) 2_655 . ?
C104 C106 H106 119.6 2_655 . ?
C105 C106 H106 119.6 . . ?
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 C2 1.694(2) . yes
Si1 C11 1.888(2) . yes
Si1 C4 1.906(2) . yes
C2 C3 1.324(3) . yes
C3 C44 1.547(3) . yes
C3 Si2 1.900(2) . yes
C4 C5 1.532(3) . ?
C4 C7 1.537(3) . ?
C4 C6 1.542(3) . ?
C5 H501 0.98 . ?
C5 H502 0.98 . ?
C5 H503 0.98 . ?
C6 H601 0.98 . ?
C6 H602 0.98 . ?
C6 H603 0.98 . ?
C7 H701 0.98 . ?
C7 H702 0.98 . ?
C7 H703 0.98 . ?
C11 C16 1.409(3) . ?
C11 C12 1.421(3) . ?
C12 C13 1.397(3) . ?
C12 C21 1.498(3) . ?
C13 C14 1.383(3) . ?
C13 H13 0.95 . ?
C14 C15 1.392(3) . ?
C14 H14 0.95 . ?
C15 C16 1.400(3) . ?
C15 H15 0.95 . ?
C16 C31 1.501(3) . ?
C21 C26 1.408(3) . ?
C21 C22 1.410(3) . ?
C22 C23 1.389(3) . ?
C22 C27 1.506(3) . ?
C23 C24 1.395(3) . ?
C23 H23 0.95 . ?
C24 C25 1.385(3) . ?
C24 C28 1.506(3) . ?
C25 C26 1.392(3) . ?
C25 H25 0.95 . ?
C26 C29 1.512(3) . ?
C27 H271 0.98 . ?
C27 H272 0.98 . ?
C27 H273 0.98 . ?
C28 H281 0.98 . ?
C28 H282 0.98 . ?
C28 H283 0.98 . ?
C29 H291 0.98 . ?
C29 H292 0.98 . ?
C29 H293 0.98 . ?
C31 C36 1.399(3) . ?
C31 C32 1.404(3) . ?
C32 C33 1.393(3) . ?
C32 C37 1.507(3) . ?
C33 C34 1.390(3) . ?
C33 H33 0.95 . ?
C34 C35 1.386(3) . ?
C34 C38 1.511(3) . ?
C35 C36 1.392(3) . ?
C35 H35 0.95 . ?
C36 C39 1.512(3) . ?
C37 H371 0.98 . ?
C37 H372 0.98 . ?
C37 H373 0.98 . ?
C38 H381 0.98 . ?
C38 H382 0.98 . ?
C38 H383 0.98 . ?
C39 H391 0.98 . ?
C39 H392 0.98 . ?
C39 H393 0.98 . ?
Si2 C43 1.862(2) . yes
Si2 C42 1.865(2) . yes
Si2 C41 1.875(2) . yes
C41 H411 0.98 . ?
C41 H412 0.98 . ?
C41 H413 0.98 . ?
C42 H421 0.98 . ?
C42 H422 0.98 . ?
C42 H423 0.98 . ?
C43 H431 0.98 . ?
C43 H432 0.98 . ?
C43 H433 0.98 . ?
C44 C47 1.533(3) . ?
C44 C46 1.545(3) . ?
C44 C45 1.545(3) . ?
C45 H451 0.98 . ?
C45 H452 0.98 . ?
C45 H453 0.98 . ?
C46 H461 0.98 . ?
C46 H462 0.98 . ?
C46 H463 0.98 . ?
C47 H471 0.98 . ?
C47 H472 0.98 . ?
C47 H473 0.98 . ?
Si51 C52 1.700(2) . yes
Si51 C61 1.886(2) . yes
Si51 C54 1.907(2) . yes
C52 C53 1.320(3) . yes
C53 C94 1.543(3) . yes
C53 Si52 1.903(2) . yes
C54 C55 1.530(3) . ?
C54 C56 1.535(3) . ?
C54 C57 1.538(3) . ?
C55 H551 0.98 . ?
C55 H552 0.98 . ?
C55 H553 0.98 . ?
C56 H561 0.98 . ?
C56 H562 0.98 . ?
C56 H563 0.98 . ?
C57 H571 0.98 . ?
C57 H572 0.98 . ?
C57 H573 0.98 . ?
C61 C66 1.415(3) . ?
C61 C62 1.420(3) . ?
C62 C63 1.398(3) . ?
C62 C71 1.486(3) . ?
C63 C64 1.379(3) . ?
C63 H63 0.95 . ?
C64 C65 1.377(3) . ?
C64 H64 0.95 . ?
C65 C66 1.399(3) . ?
C65 H65 0.95 . ?
C66 C81 1.502(3) . ?
C71 C76 1.408(3) . ?
C71 C72 1.417(3) . ?
C72 C73 1.384(3) . ?
C72 C77 1.510(3) . ?
C73 C74 1.390(3) . ?
C73 H73 0.95 . ?
C74 C75 1.390(3) . ?
C74 C78 1.508(3) . ?
C75 C76 1.384(3) . ?
C75 H75 0.95 . ?
C76 C79 1.512(3) . ?
C77 H771 0.98 . ?
C77 H772 0.98 . ?
C77 H773 0.98 . ?
C78 H781 0.98 . ?
C78 H782 0.98 . ?
C78 H783 0.98 . ?
C79 H791 0.98 . ?
C79 H792 0.98 . ?
C79 H793 0.98 . ?
C81 C86 1.396(3) . ?
C81 C82 1.405(3) . ?
C82 C83 1.392(3) . ?
C82 C87 1.503(3) . ?
C83 C84 1.384(3) . ?
C83 H83 0.95 . ?
C84 C85 1.386(3) . ?
C84 C88 1.511(3) . ?
C85 C86 1.398(3) . ?
C85 H85 0.95 . ?
C86 C89 1.502(3) . ?
C87 H871 0.98 . ?
C87 H872 0.98 . ?
C87 H873 0.98 . ?
C88 H881 0.98 . ?
C88 H882 0.98 . ?
C88 H883 0.98 . ?
C89 H891 0.98 . ?
C89 H892 0.98 . ?
C89 H893 0.98 . ?
C89 H894 0.98 . ?
C89 H895 0.98 . ?
C89 H896 0.98 . ?
Si52 C93 1.863(2) . yes
Si52 C92 1.868(2) . yes
Si52 C91 1.874(2) . yes
C91 H911 0.98 . ?
C91 H912 0.98 . ?
C91 H913 0.98 . ?
C92 H921 0.98 . ?
C92 H922 0.98 . ?
C92 H923 0.98 . ?
C93 H931 0.98 . ?
C93 H932 0.98 . ?
C93 H933 0.98 . ?
C94 C97 1.532(3) . ?
C94 C95 1.539(3) . ?
C94 C96 1.544(3) . ?
C95 H951 0.98 . ?
C95 H952 0.98 . ?
C95 H953 0.98 . ?
C96 H961 0.98 . ?
C96 H962 0.98 . ?
C96 H963 0.98 . ?
C97 H971 0.98 . ?
C97 H972 0.98 . ?
C97 H973 0.98 . ?
C101 C102 1.378(5) . ?
C101 C103 1.385(5) 2_665 ?
C101 H101 0.95 . ?
C102 C103 1.378(5) . ?
C102 H102 0.95 . ?
C103 C101 1.385(5) 2_665 ?
C103 H103 0.95 . ?
C104 C106 1.359(5) 2_655 ?
C104 C105 1.365(5) . ?
C104 H104 0.95 . ?
C105 C106 1.380(5) . ?
C105 H105 0.95 . ?
C106 C104 1.359(5) 2_655 ?
C106 H106 0.95 . ?
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_4
_geom_torsion_publ_flag
C2 Si1 C4 C5 160.42(15) . . yes
C11 Si1 C4 C5 -19.67(19) . . ?
C2 Si1 C4 C7 -77.00(17) . . ?
C11 Si1 C4 C7 102.91(16) . . ?
C2 Si1 C4 C6 41.45(19) . . ?
C11 Si1 C4 C6 -138.63(15) . . ?
C2 Si1 C11 C16 -61.2(2) . . ?
C4 Si1 C11 C16 118.86(17) . . ?
C2 Si1 C11 C12 118.79(17) . . ?
C4 Si1 C11 C12 -61.11(19) . . ?
C16 C11 C12 C13 -2.2(3) . . ?
Si1 C11 C12 C13 177.81(16) . . ?
C16 C11 C12 C21 173.17(18) . . ?
Si1 C11 C12 C21 -6.9(3) . . ?
C11 C12 C13 C14 0.9(3) . . ?
C21 C12 C13 C14 -174.7(2) . . ?
C12 C13 C14 C15 0.7(3) . . ?
C13 C14 C15 C16 -0.9(3) . . ?
C14 C15 C16 C11 -0.4(3) . . ?
C14 C15 C16 C31 177.9(2) . . ?
C12 C11 C16 C15 2.0(3) . . ?
Si1 C11 C16 C15 -178.02(16) . . ?
C12 C11 C16 C31 -176.30(18) . . ?
Si1 C11 C16 C31 3.7(3) . . ?
C13 C12 C21 C26 -69.0(3) . . ?
C11 C12 C21 C26 115.5(2) . . ?
C13 C12 C21 C22 104.2(2) . . ?
C11 C12 C21 C22 -71.2(3) . . ?
C26 C21 C22 C23 -4.2(3) . . ?
C12 C21 C22 C23 -177.60(18) . . ?
C26 C21 C22 C27 169.90(19) . . ?
C12 C21 C22 C27 -3.5(3) . . ?
C21 C22 C23 C24 2.4(3) . . ?
C27 C22 C23 C24 -171.8(2) . . ?
C22 C23 C24 C25 -0.2(3) . . ?
C22 C23 C24 C28 177.5(2) . . ?
C23 C24 C25 C26 -0.1(3) . . ?
C28 C24 C25 C26 -177.9(2) . . ?
C24 C25 C26 C21 -1.7(3) . . ?
C24 C25 C26 C29 176.2(2) . . ?
C22 C21 C26 C25 3.8(3) . . ?
C12 C21 C26 C25 177.05(19) . . ?
C22 C21 C26 C29 -174.0(2) . . ?
C12 C21 C26 C29 -0.8(3) . . ?
C15 C16 C31 C36 92.7(2) . . ?
C11 C16 C31 C36 -89.0(3) . . ?
C15 C16 C31 C32 -82.1(2) . . ?
C11 C16 C31 C32 96.3(2) . . ?
C36 C31 C32 C33 1.6(3) . . ?
C16 C31 C32 C33 176.41(18) . . ?
C36 C31 C32 C37 -178.49(19) . . ?
C16 C31 C32 C37 -3.7(3) . . ?
C31 C32 C33 C34 0.6(3) . . ?
C37 C32 C33 C34 -179.3(2) . . ?
C32 C33 C34 C35 -2.1(3) . . ?
C32 C33 C34 C38 176.1(2) . . ?
C33 C34 C35 C36 1.4(3) . . ?
C38 C34 C35 C36 -176.8(2) . . ?
C34 C35 C36 C31 0.8(3) . . ?
C34 C35 C36 C39 -178.3(2) . . ?
C32 C31 C36 C35 -2.3(3) . . ?
C16 C31 C36 C35 -177.00(19) . . ?
C32 C31 C36 C39 176.8(2) . . ?
C16 C31 C36 C39 2.1(3) . . ?
C2 C3 Si2 C43 -41.83(18) . . ?
C44 C3 Si2 C43 146.47(15) . . ?
C2 C3 Si2 C42 77.74(17) . . ?
C44 C3 Si2 C42 -93.96(16) . . ?
C2 C3 Si2 C41 -163.04(15) . . ?
C44 C3 Si2 C41 25.26(19) . . ?
C2 C3 C44 C47 -112.8(2) . . ?
Si2 C3 C44 C47 58.2(2) . . ?
C2 C3 C44 C46 127.1(2) . . ?
Si2 C3 C44 C46 -61.9(2) . . ?
C2 C3 C44 C45 7.9(3) . . ?
Si2 C3 C44 C45 178.93(14) . . yes
C52 Si51 C54 C55 -163.16(15) . . yes
C61 Si51 C54 C55 16.7(2) . . ?
C52 Si51 C54 C56 -43.77(18) . . ?
C61 Si51 C54 C56 136.05(15) . . ?
C52 Si51 C54 C57 74.85(17) . . ?
C61 Si51 C54 C57 -105.34(16) . . ?
C52 Si51 C61 C66 60.4(2) . . ?
C54 Si51 C61 C66 -119.36(17) . . ?
C52 Si51 C61 C62 -118.87(17) . . ?
C54 Si51 C61 C62 61.33(19) . . ?
C66 C61 C62 C63 1.5(3) . . ?
Si51 C61 C62 C63 -179.18(16) . . ?
C66 C61 C62 C71 -175.00(18) . . ?
Si51 C61 C62 C71 4.3(3) . . ?
C61 C62 C63 C64 -0.1(3) . . ?
C71 C62 C63 C64 176.6(2) . . ?
C62 C63 C64 C65 -1.4(3) . . ?
C63 C64 C65 C66 1.4(3) . . ?
C64 C65 C66 C61 0.1(3) . . ?
C64 C65 C66 C81 -177.3(2) . . ?
C62 C61 C66 C65 -1.5(3) . . ?
Si51 C61 C66 C65 179.20(16) . . ?
C62 C61 C66 C81 175.74(18) . . ?
Si51 C61 C66 C81 -3.6(3) . . ?
C63 C62 C71 C76 69.0(3) . . ?
C61 C62 C71 C76 -114.5(2) . . ?
C63 C62 C71 C72 -105.0(2) . . ?
C61 C62 C71 C72 71.6(3) . . ?
C76 C71 C72 C73 5.1(3) . . ?
C62 C71 C72 C73 179.18(19) . . ?
C76 C71 C72 C77 -168.81(19) . . ?
C62 C71 C72 C77 5.3(3) . . ?
C71 C72 C73 C74 -2.4(3) . . ?
C77 C72 C73 C74 171.6(2) . . ?
C72 C73 C74 C75 -0.6(3) . . ?
C72 C73 C74 C78 -179.0(2) . . ?
C73 C74 C75 C76 1.0(3) . . ?
C78 C74 C75 C76 179.3(2) . . ?
C74 C75 C76 C71 1.7(3) . . ?
C74 C75 C76 C79 -175.3(2) . . ?
C72 C71 C76 C75 -4.7(3) . . ?
C62 C71 C76 C75 -178.7(2) . . ?
C72 C71 C76 C79 172.2(2) . . ?
C62 C71 C76 C79 -1.8(3) . . ?
C65 C66 C81 C86 -95.6(2) . . ?
C61 C66 C81 C86 87.1(3) . . ?
C65 C66 C81 C82 79.1(2) . . ?
C61 C66 C81 C82 -98.2(2) . . ?
C86 C81 C82 C83 -1.1(3) . . ?
C66 C81 C82 C83 -175.77(18) . . ?
C86 C81 C82 C87 179.3(2) . . ?
C66 C81 C82 C87 4.6(3) . . ?
C81 C82 C83 C84 -0.1(3) . . ?
C87 C82 C83 C84 179.6(2) . . ?
C82 C83 C84 C85 0.9(3) . . ?
C82 C83 C84 C88 -176.6(2) . . ?
C83 C84 C85 C86 -0.7(3) . . ?
C88 C84 C85 C86 176.9(2) . . ?
C82 C81 C86 C85 1.3(3) . . ?
C66 C81 C86 C85 175.88(18) . . ?
C82 C81 C86 C89 -177.9(2) . . ?
C66 C81 C86 C89 -3.3(3) . . ?
C84 C85 C86 C81 -0.4(3) . . ?
C84 C85 C86 C89 178.8(2) . . ?
C52 C53 Si52 C93 42.46(18) . . ?
C94 C53 Si52 C93 -145.66(15) . . ?
C52 C53 Si52 C92 -77.34(17) . . ?
C94 C53 Si52 C92 94.54(16) . . ?
C52 C53 Si52 C91 163.54(15) . . ?
C94 C53 Si52 C91 -24.58(19) . . ?
C52 C53 C94 C97 112.4(2) . . ?
Si52 C53 C94 C97 -58.8(2) . . ?
C52 C53 C94 C95 -8.5(3) . . ?
Si52 C53 C94 C95 -179.62(14) . . yes
C52 C53 C94 C96 -127.8(2) . . ?
Si52 C53 C94 C96 61.1(2) . . ?
C103 C101 C102 C103 0.6(5) 2_665 . ?
C101 C102 C103 C101 -0.6(5) . 2_665 ?
C106 C104 C105 C106 0.8(5) 2_655 . ?
C104 C105 C106 C104 -0.8(5) . 2_655 ?
