#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/11/7011121.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_7011121
loop_
_publ_author_name
'Mitsuo Kira'
'Takeaki Iwamoto'
'Toyotaro Maruyama'
'Tsuyoshi Kuzuguchi'
'Dongzhu Yin'
'Chizuko Kabuto'
'Hideki Sakurai'
_publ_section_title
;
 Hexakis(trialkylsilyl)cyclotrisilanes and photochemical generation of
 bis(trialkylsilyl)silylenes
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1539
_journal_page_last               1544
_journal_paper_doi               10.1039/b107905k
_journal_year                    2002
_chemical_formula_sum            'C44 H100 Si9'
_chemical_formula_weight         882.05
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 123.9560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.223(2)
_cell_length_b                   15.8148(18)
_cell_length_c                   11.7534(4)
_cell_measurement_reflns_used    5398
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      1.9
_cell_volume                     2809.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.2
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13441
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6579
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0502P)²+0.6657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                5823
_reflns_number_total             6579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107905k.txt
_cod_data_source_block           Hexasilylcyclotrisilane_1a
_cod_original_cell_volume        2809.7(5)
_cod_original_sg_symbol_H-M      C121
_cod_database_code               7011121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.5000 0.01910(7) 0.5000 0.0199(2) Uani 0.6304(11) 2 d SP . .
Si2 Si 0.55980(5) -0.11364(5) 0.62012(8) 0.02115(18) Uani 0.6304(11) 1 d P . .
Si3 Si 0.43803(6) 0.11026(6) 0.59310(10) 0.0310(2) Uani 0.6304(11) 1 d P . .
Si4 Si 0.52842(6) -0.18208(7) 0.77393(10) 0.0369(3) Uani 0.6304(11) 1 d P . .
Si5 Si 0.71512(5) -0.13564(6) 0.71181(9) 0.0281(2) Uani 0.6304(11) 1 d P . .
Si6 Si 0.5000 -0.15917(11) 0.5000 0.0177(4) Uani 0.3704(10) 2 d SP . .
Si7 Si 0.55972(8) -0.02639(7) 0.62014(13) 0.0182(3) Uani 0.3704(10) 1 d P . .
Si8 Si 0.43835(10) -0.25027(10) 0.59302(16) 0.0267(4) Uani 0.3704(10) 1 d P . .
Si9 Si 0.52810(10) 0.04138(10) 0.77467(16) 0.0316(4) Uani 0.3704(10) 1 d P . .
Si10 Si 0.71485(9) -0.00413(9) 0.71149(15) 0.0261(4) Uani 0.3704(10) 1 d P . .
C1 C 0.3459(3) 0.0637(3) 0.6009(4) 0.0470(10) Uani 0.6304(11) 1 d P . .
H1 H 0.3349 0.0991 0.6560 0.057 Uiso 0.6304(11) 1 calc PR . .
H2 H 0.3626 0.0082 0.6407 0.057 Uiso 0.6304(11) 1 calc PR . .
H3 H 0.2933 0.0598 0.5098 0.057 Uiso 0.6304(11) 1 calc PR . .
C2 C 0.3879(3) 0.2089(3) 0.4876(5) 0.0488(10) Uani 0.6304(11) 1 d P . .
H4 H 0.3602 0.2412 0.5230 0.056 Uiso 0.6304(11) 1 calc PR . .
H5 H 0.3444 0.1937 0.3940 0.056 Uiso 0.6304(11) 1 calc PR . .
H6 H 0.4334 0.2423 0.4919 0.056 Uiso 0.6304(11) 1 calc PR . .
C3 C 0.5263(3) 0.1430(4) 0.7796(5) 0.0410(8) Uani 0.6304(11) 1 d P . .
C4 C 0.4912(3) 0.2195(3) 0.8172(4) 0.0416(10) Uani 0.6304(11) 1 d P . .
H7 H 0.5339 0.2354 0.9108 0.074 Uiso 0.6304(11) 1 calc PR . .
H8 H 0.4366 0.2046 0.8063 0.074 Uiso 0.6304(11) 1 calc PR . .
H9 H 0.4814 0.2662 0.7580 0.074 Uiso 0.6304(11) 1 calc PR . .
C5 C 0.6122(3) 0.1765(3) 0.7987(5) 0.0560(12) Uani 0.6304(11) 1 d P . .
H10 H 0.6549 0.1886 0.8940 0.068 Uiso 0.6304(11) 1 calc PR . .
H11 H 0.5995 0.2272 0.7459 0.068 Uiso 0.6304(11) 1 calc PR . .
H12 H 0.6356 0.1346 0.7683 0.068 Uiso 0.6304(11) 1 calc PR . .
C6 C 0.5487(3) 0.0702(3) 0.8763(4) 0.0557(12) Uani 0.6304(11) 1 d P . .
H13 H 0.4968 0.0533 0.8724 0.068 Uiso 0.6304(11) 1 calc PR . .
H14 H 0.5938 0.0873 0.9680 0.068 Uiso 0.6304(11) 1 calc PR . .
H15 H 0.5699 0.0235 0.8500 0.068 Uiso 0.6304(11) 1 calc PR . .
C7 C 0.4363(2) -0.1361(4) 0.7825(4) 0.0548(12) Uani 0.6304(11) 1 d P . .
H16 H 0.4563 -0.0850 0.8354 0.061 Uiso 0.6304(11) 1 calc PR . .
H17 H 0.4191 -0.1761 0.8250 0.061 Uiso 0.6304(11) 1 calc PR . .
H18 H 0.3865 -0.1239 0.6913 0.061 Uiso 0.6304(11) 1 calc PR . .
C8 C 0.6261(3) -0.1776(3) 0.9569(4) 0.0529(11) Uani 0.6304(11) 1 d P . .
H19 H 0.6100 -0.2006 1.0156 0.071 Uiso 0.6304(11) 1 calc PR . .
H20 H 0.6445 -0.1198 0.9820 0.071 Uiso 0.6304(11) 1 calc PR . .
H21 H 0.6739 -0.2099 0.9666 0.071 Uiso 0.6304(11) 1 calc PR . .
C9 C 0.5015(3) -0.3003(3) 0.7265(6) 0.0528(14) Uani 0.6304(11) 1 d P . .
C10 C 0.4939(5) -0.3395(4) 0.8447(8) 0.0617(13) Uani 0.6304(11) 1 d P . .
H22 H 0.4475 -0.3113 0.8455 0.080 Uiso 0.6304(11) 1 calc PR . .
H23 H 0.5490 -0.3320 0.9318 0.080 Uiso 0.6304(11) 1 calc PR . .
H24 H 0.4806 -0.3987 0.8278 0.080 Uiso 0.6304(11) 1 calc PR . .
C11 C 0.4071(3) -0.3100(3) 0.5947(5) 0.0604(13) Uani 0.6304(11) 1 d P . .
H25 H 0.3644 -0.2906 0.6123 0.066 Uiso 0.6304(11) 1 calc PR . .
H26 H 0.3962 -0.3684 0.5679 0.066 Uiso 0.6304(11) 1 calc PR . .
H27 H 0.4023 -0.2769 0.5223 0.066 Uiso 0.6304(11) 1 calc PR . .
C12 C 0.5662(3) -0.3431(4) 0.7123(8) 0.0810(19) Uani 0.6304(11) 1 d P . .
H28 H 0.5468 -0.3999 0.6811 0.092 Uiso 0.6304(11) 1 calc PR . .
H29 H 0.6221 -0.3443 0.7994 0.092 Uiso 0.6304(11) 1 calc PR . .
H30 H 0.5725 -0.3134 0.6469 0.092 Uiso 0.6304(11) 1 calc PR . .
C13 C 0.7464(2) -0.1354(3) 0.5851(4) 0.0416(8) Uani 0.6304(11) 1 d P . .
H31 H 0.8095 -0.1393 0.6328 0.049 Uiso 0.6304(11) 1 calc PR . .
H32 H 0.7262 -0.0840 0.5328 0.049 Uiso 0.6304(11) 1 calc PR . .
H33 H 0.7194 -0.1829 0.5244 0.049 Uiso 0.6304(11) 1 calc PR . .
C14 C 0.7566(2) -0.2422(3) 0.7981(4) 0.0480(10) Uani 0.6304(11) 1 d P . .
H34 H 0.7485 -0.2467 0.8719 0.062 Uiso 0.6304(11) 1 calc PR . .
H35 H 0.8183 -0.2476 0.8337 0.062 Uiso 0.6304(11) 1 calc PR . .
H36 H 0.7240 -0.2863 0.7325 0.062 Uiso 0.6304(11) 1 calc PR . .
C15 C 0.7878(3) -0.0492(4) 0.8424(6) 0.0337(9) Uani 0.6304(11) 1 d P . .
C16 C 0.7765(2) 0.0346(3) 0.7689(4) 0.0415(9) Uani 0.6304(11) 1 d P . .
H37 H 0.8123 0.0772 0.8353 0.050 Uiso 0.6304(11) 1 calc PR . .
H38 H 0.7155 0.0515 0.7186 0.050 Uiso 0.6304(11) 1 calc PR . .
H39 H 0.7944 0.0275 0.7067 0.050 Uiso 0.6304(11) 1 calc PR . .
C17 C 0.7664(3) -0.0344(3) 0.9496(4) 0.0476(10) Uani 0.6304(11) 1 d P . .
H40 H 0.8080 0.0051 1.0172 0.054 Uiso 0.6304(11) 1 calc PR . .
H41 H 0.7701 -0.0870 0.9933 0.054 Uiso 0.6304(11) 1 calc PR . .
H42 H 0.7076 -0.0119 0.9056 0.054 Uiso 0.6304(11) 1 calc PR . .
C18 C 0.8847(7) -0.0635(6) 0.9140(11) 0.0506(16) Uani 0.6304(11) 1 d P . .
H43 H 0.9007 -0.1156 0.9643 0.075 Uiso 0.6304(11) 1 calc PR . .
H44 H 0.9163 -0.0176 0.9762 0.075 Uiso 0.6304(11) 1 calc PR . .
H45 H 0.8997 -0.0664 0.8477 0.075 Uiso 0.6304(11) 1 calc PR . .
C19 C 0.3468(4) -0.2051(4) 0.6028(7) 0.0403(14) Uani 0.3704(10) 1 d P . .
H46 H 0.3056 -0.1757 0.5191 0.059 Uiso 0.3704(10) 1 calc PR . .
H47 H 0.3711 -0.1665 0.6785 0.059 Uiso 0.3704(10) 1 calc PR . .
H48 H 0.3167 -0.2501 0.6158 0.059 Uiso 0.3704(10) 1 calc PR . .
C20 C 0.3880(4) -0.3496(4) 0.4881(7) 0.0389(14) Uani 0.3704(10) 1 d P . .
H49 H 0.3407 -0.3348 0.3965 0.062 Uiso 0.3704(10) 1 calc PR . .
H50 H 0.3654 -0.3841 0.5291 0.062 Uiso 0.3704(10) 1 calc PR . .
H51 H 0.4324 -0.3805 0.4855 0.062 Uiso 0.3704(10) 1 calc PR . .
C21 C 0.5234(6) -0.2839(6) 0.7755(8) 0.0410(8) Uani 0.3704(10) 1 d P . .
C22 C 0.5505(4) -0.2128(4) 0.8797(6) 0.0447(16) Uani 0.3704(10) 1 d P . .
H52 H 0.5976 -0.2320 0.9688 0.059 Uiso 0.3704(10) 1 calc PR . .
H53 H 0.5007 -0.1966 0.8823 0.059 Uiso 0.3704(10) 1 calc PR . .
H54 H 0.5704 -0.1650 0.8534 0.059 Uiso 0.3704(10) 1 calc PR . .
C23 C 0.4958(8) -0.3652(5) 0.8157(10) 0.041(2) Uani 0.3704(10) 1 d P . .
H55 H 0.4358 -0.3597 0.7893 0.049 Uiso 0.3704(10) 1 calc PR . .
H56 H 0.5340 -0.3733 0.9131 0.049 Uiso 0.3704(10) 1 calc PR . .
H57 H 0.5005 -0.4128 0.7695 0.049 Uiso 0.3704(10) 1 calc PR . .
C24 C 0.6122(5) -0.3168(6) 0.7969(8) 0.0498(19) Uani 0.3704(10) 1 d P . .
H58 H 0.6518 -0.3353 0.8900 0.063 Uiso 0.3704(10) 1 calc PR . .
H59 H 0.6393 -0.2719 0.7779 0.063 Uiso 0.3704(10) 1 calc PR . .
H60 H 0.5994 -0.3633 0.7359 0.063 Uiso 0.3704(10) 1 calc PR . .
C25 C 0.4355(4) -0.0056(5) 0.7803(7) 0.0462(17) Uani 0.3704(10) 1 d P . .
H61 H 0.4413 0.0115 0.8633 0.076 Uiso 0.3704(10) 1 calc PR . .
H62 H 0.4381 -0.0662 0.7778 0.076 Uiso 0.3704(10) 1 calc PR . .
H63 H 0.3799 0.0138 0.7027 0.076 Uiso 0.3704(10) 1 calc PR . .
C26 C 0.6262(4) 0.0359(5) 0.9598(6) 0.0503(19) Uani 0.3704(10) 1 d P . .
H64 H 0.6378 -0.0221 0.9891 0.060 Uiso 0.3704(10) 1 calc PR . .
H65 H 0.6132 0.0672 1.0165 0.060 Uiso 0.3704(10) 1 calc PR . .
H66 H 0.6772 0.0597 0.9675 0.060 Uiso 0.3704(10) 1 calc PR . .
C27 C 0.5004(6) 0.1594(6) 0.7294(8) 0.0402(19) Uani 0.3704(10) 1 d P . .
C28 C 0.5685(6) 0.2054(6) 0.7142(13) 0.082(3) Uani 0.3704(10) 1 d P . .
H67 H 0.6260 0.2005 0.7980 0.094 Uiso 0.3704(10) 1 calc PR . .
H68 H 0.5528 0.2640 0.6946 0.094 Uiso 0.3704(10) 1 calc PR . .
H69 H 0.5694 0.1805 0.6405 0.094 Uiso 0.3704(10) 1 calc PR . .
C29 C 0.4088(5) 0.1690(5) 0.5921(9) 0.066(3) Uani 0.3704(10) 1 d P . .
H70 H 0.3909 0.2272 0.5789 0.123 Uiso 0.3704(10) 1 calc PR . .
H71 H 0.3661 0.1350 0.5946 0.123 Uiso 0.3704(10) 1 calc PR . .
H72 H 0.4128 0.1507 0.5178 0.123 Uiso 0.3704(10) 1 calc PR . .
C30 C 0.4919(7) 0.1932(6) 0.8507(11) 0.0617(13) Uani 0.3704(10) 1 d P . .
H73 H 0.5382 0.1690 0.9362 0.183 Uiso 0.3704(10) 1 calc PR . .
H74 H 0.4355 0.1772 0.8322 0.183 Uiso 0.3704(10) 1 calc PR . .
H75 H 0.4971 0.2537 0.8559 0.183 Uiso 0.3704(10) 1 calc PR . .
C31 C 0.7567(4) 0.1003(4) 0.8019(6) 0.0387(14) Uani 0.3704(10) 1 d P . .
H76 H 0.8184 0.1059 0.8372 0.049 Uiso 0.3704(10) 1 calc PR . .
H77 H 0.7490 0.1029 0.8763 0.049 Uiso 0.3704(10) 1 calc PR . .
H78 H 0.7242 0.1453 0.7385 0.049 Uiso 0.3704(10) 1 calc PR . .
C32 C 0.7446(4) -0.0030(5) 0.5821(6) 0.0419(14) Uani 0.3704(10) 1 d P . .
H79 H 0.7029 -0.0367 0.5044 0.062 Uiso 0.3704(10) 1 calc PR . .
H80 H 0.8030 -0.0257 0.6229 0.062 Uiso 0.3704(10) 1 calc PR . .
H81 H 0.7430 0.0541 0.5530 0.062 Uiso 0.3704(10) 1 calc PR . .
C33 C 0.7870(6) -0.0903(6) 0.8407(11) 0.0345(18) Uani 0.3704(10) 1 d P . .
C34 C 0.7676(5) -0.1045(6) 0.9509(7) 0.0506(17) Uani 0.3704(10) 1 d P . .
H82 H 0.7857 -0.0556 1.0090 0.063 Uiso 0.3704(10) 1 calc PR . .
H83 H 0.7998 -0.1531 1.0051 0.063 Uiso 0.3704(10) 1 calc PR . .
H84 H 0.7054 -0.1137 0.9075 0.063 Uiso 0.3704(10) 1 calc PR . .
C35 C 0.7753(4) -0.1747(4) 0.7699(6) 0.0406(15) Uani 0.3704(10) 1 d P . .
H85 H 0.7136 -0.1887 0.7135 0.050 Uiso 0.3704(10) 1 calc PR . .
H86 H 0.8067 -0.2179 0.8378 0.050 Uiso 0.3704(10) 1 calc PR . .
H87 H 0.7983 -0.1705 0.7138 0.050 Uiso 0.3704(10) 1 calc PR . .
C36 C 0.8878(13) -0.0841(12) 0.925(2) 0.0506(16) Uani 0.3704(10) 1 d P . .
H88 H 0.9115 -0.1018 1.0173 0.075 Uiso 0.3704(10) 1 calc PR . .
H89 H 0.9048 -0.0267 0.9249 0.075 Uiso 0.3704(10) 1 calc PR . .
H90 H 0.9103 -0.1200 0.8852 0.075 Uiso 0.3704(10) 1 calc PR . .
C37 C 0.45988(11) 0.4302(2) 0.36066(16) 0.0459(4) Uani 1 1 d . . .
C38 C 0.44867(11) 0.4295(2) 0.55161(18) 0.0481(4) Uani 1 1 d . . .
H91 H 0.4328 0.4313 0.2587 0.037 Uiso 1 1 d . . .
C39 C 0.40679(11) 0.4297(2) 0.41058(17) 0.0452(3) Uani 1 1 d . . .
H92 H 0.4123 0.4366 0.5888 0.037 Uiso 1 1 d . . .
C40 C 0.30713(13) 0.4306(3) 0.3155(2) 0.0722(6) Uani 1 1 d . . .
H93 H 0.2826 0.4552 0.3619 0.092 Uiso 1 1 calc R . .
H94 H 0.2858 0.3738 0.2887 0.092 Uiso 1 1 calc R . .
H95 H 0.2897 0.4634 0.2354 0.092 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
Si2 Si1 Si2 59.88(5) 2_656 . ?
Si2 Si1 Si3 114.93(3) 2_656 2_656 ?
Si2 Si1 Si3 127.17(3) . 2_656 ?
Si2 Si1 Si3 127.17(3) 2_656 . ?
Si2 Si1 Si3 114.93(3) . . ?
Si3 Si1 Si3 107.41(7) 2_656 . ?
Si2 Si2 Si1 60.06(2) 2_656 . ?
Si2 Si2 Si5 125.84(5) 2_656 . ?
Si1 Si2 Si5 114.61(4) . . ?
Si2 Si2 Si4 115.78(5) 2_656 . ?
Si1 Si2 Si4 127.05(4) . . ?
Si5 Si2 Si4 107.83(4) . . ?
C2 Si3 C1 103.8(2) . . ?
C2 Si3 C3 108.4(2) . . ?
C1 Si3 C3 104.5(2) . . ?
C2 Si3 Si1 111.78(15) . . ?
C1 Si3 Si1 116.11(14) . . ?
C3 Si3 Si1 111.57(15) . . ?
C8 Si4 C7 103.2(2) . . ?
C8 Si4 C9 107.0(2) . . ?
C7 Si4 C9 107.4(2) . . ?
C8 Si4 Si2 111.59(13) . . ?
C7 Si4 Si2 117.02(15) . . ?
C9 Si4 Si2 110.05(16) . . ?
C13 Si5 C14 102.77(19) . . ?
C13 Si5 C15 104.7(2) . . ?
C14 Si5 C15 108.3(2) . . ?
C13 Si5 Si2 116.43(12) . . ?
C14 Si5 Si2 112.51(12) . . ?
C15 Si5 Si2 111.37(17) . . ?
Si7 Si6 Si7 59.86(7) . 2_656 ?
Si7 Si6 Si8 114.94(5) . . ?
Si7 Si6 Si8 127.30(5) 2_656 . ?
Si7 Si6 Si8 127.30(5) . 2_656 ?
Si7 Si6 Si8 114.94(5) 2_656 2_656 ?
Si8 Si6 Si8 107.28(11) . 2_656 ?
Si7 Si7 Si6 60.07(4) 2_656 . ?
Si7 Si7 Si10 125.70(9) 2_656 . ?
Si6 Si7 Si10 114.64(6) . . ?
Si7 Si7 Si9 115.90(8) 2_656 . ?
Si6 Si7 Si9 126.78(7) . . ?
Si10 Si7 Si9 107.96(7) . . ?
C19 Si8 C20 103.4(3) . . ?
C19 Si8 C21 103.4(3) . . ?
C20 Si8 C21 107.3(3) . . ?
C19 Si8 Si6 116.9(2) . . ?
C20 Si8 Si6 112.2(2) . . ?
C21 Si8 Si6 112.7(3) . . ?
C25 Si9 C26 103.4(3) . . ?
C25 Si9 C27 106.9(4) . . ?
C26 Si9 C27 107.1(4) . . ?
C25 Si9 Si7 116.3(2) . . ?
C26 Si9 Si7 111.8(2) . . ?
C27 Si9 Si7 110.7(3) . . ?
C32 Si10 C31 103.9(3) . . ?
C32 Si10 C33 105.6(4) . . ?
C31 Si10 C33 107.1(4) . . ?
C32 Si10 Si7 115.80(19) . . ?
C31 Si10 Si7 112.5(2) . . ?
C33 Si10 Si7 111.3(3) . . ?
Si3 C1 H1 109.5 . . ?
Si3 C1 H2 109.5 . . ?
H1 C1 H2 109.5 . . ?
Si3 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
Si3 C2 H4 109.5 . . ?
Si3 C2 H5 109.5 . . ?
H4 C2 H5 109.5 . . ?
Si3 C2 H6 109.5 . . ?
H4 C2 H6 109.5 . . ?
H5 C2 H6 109.5 . . ?
C5 C3 C6 109.1(4) . . ?
C5 C3 C4 103.7(4) . . ?
C6 C3 C4 111.4(4) . . ?
C5 C3 Si3 113.1(3) . . ?
C6 C3 Si3 110.8(4) . . ?
C4 C3 Si3 108.7(3) . . ?
C3 C4 H7 109.5 . . ?
C3 C4 H8 109.5 . . ?
H7 C4 H8 109.5 . . ?
C3 C4 H9 109.5 . . ?
H7 C4 H9 109.5 . . ?
H8 C4 H9 109.5 . . ?
C3 C5 H10 109.5 . . ?
C3 C5 H11 109.5 . . ?
H10 C5 H11 109.5 . . ?
C3 C5 H12 109.5 . . ?
H10 C5 H12 109.5 . . ?
H11 C5 H12 109.5 . . ?
C3 C6 H13 109.5 . . ?
C3 C6 H14 109.5 . . ?
H13 C6 H14 109.5 . . ?
C3 C6 H15 109.5 . . ?
H13 C6 H15 109.5 . . ?
H14 C6 H15 109.5 . . ?
Si4 C7 H16 109.5 . . ?
Si4 C7 H17 109.5 . . ?
H16 C7 H17 109.5 . . ?
Si4 C7 H18 109.5 . . ?
H16 C7 H18 109.5 . . ?
H17 C7 H18 109.5 . . ?
Si4 C8 H19 109.5 . . ?
Si4 C8 H20 109.5 . . ?
H19 C8 H20 109.5 . . ?
Si4 C8 H21 109.5 . . ?
H19 C8 H21 109.5 . . ?
H20 C8 H21 109.5 . . ?
C12 C9 C11 111.0(5) . . ?
C12 C9 C10 113.0(5) . . ?
C11 C9 C10 104.1(4) . . ?
C12 C9 Si4 113.2(3) . . ?
C11 C9 Si4 110.1(3) . . ?
C10 C9 Si4 104.8(4) . . ?
C9 C10 H22 109.5 . . ?
C9 C10 H23 109.5 . . ?
H22 C10 H23 109.5 . . ?
C9 C10 H24 109.5 . . ?
H22 C10 H24 109.5 . . ?
H23 C10 H24 109.5 . . ?
C9 C11 H25 109.5 . . ?
C9 C11 H26 109.5 . . ?
H25 C11 H26 109.5 . . ?
C9 C11 H27 109.5 . . ?
H25 C11 H27 109.5 . . ?
H26 C11 H27 109.5 . . ?
C9 C12 H28 109.5 . . ?
C9 C12 H29 109.5 . . ?
H28 C12 H29 109.5 . . ?
C9 C12 H30 109.5 . . ?
H28 C12 H30 109.5 . . ?
H29 C12 H30 109.5 . . ?
Si5 C13 H31 109.5 . . ?
Si5 C13 H32 109.5 . . ?
H31 C13 H32 109.5 . . ?
Si5 C13 H33 109.5 . . ?
H31 C13 H33 109.5 . . ?
H32 C13 H33 109.5 . . ?
Si5 C14 H34 109.5 . . ?
Si5 C14 H35 109.5 . . ?
H34 C14 H35 109.5 . . ?
Si5 C14 H36 109.5 . . ?
H34 C14 H36 109.5 . . ?
H35 C14 H36 109.5 . . ?
C17 C15 C18 109.0(6) . . ?
C17 C15 C16 108.4(4) . . ?
C18 C15 C16 101.1(5) . . ?
C17 C15 Si5 112.8(3) . . ?
C18 C15 Si5 114.4(5) . . ?
C16 C15 Si5 110.4(3) . . ?
C15 C16 H37 109.5 . . ?
C15 C16 H38 109.5 . . ?
H37 C16 H38 109.5 . . ?
C15 C16 H39 109.5 . . ?
H37 C16 H39 109.5 . . ?
H38 C16 H39 109.5 . . ?
C15 C17 H40 109.5 . . ?
C15 C17 H41 109.5 . . ?
H40 C17 H41 109.5 . . ?
C15 C17 H42 109.5 . . ?
H40 C17 H42 109.5 . . ?
H41 C17 H42 109.5 . . ?
C15 C18 H43 109.5 . . ?
C15 C18 H44 109.5 . . ?
H43 C18 H44 109.5 . . ?
C15 C18 H45 109.5 . . ?
H43 C18 H45 109.5 . . ?
H44 C18 H45 109.5 . . ?
Si8 C19 H46 109.5 . . ?
Si8 C19 H47 109.5 . . ?
H46 C19 H47 109.5 . . ?
Si8 C19 H48 109.5 . . ?
H46 C19 H48 109.5 . . ?
H47 C19 H48 109.5 . . ?
Si8 C20 H49 109.5 . . ?
Si8 C20 H50 109.5 . . ?
H49 C20 H50 109.5 . . ?
Si8 C20 H51 109.5 . . ?
H49 C20 H51 109.5 . . ?
H50 C20 H51 109.5 . . ?
C23 C21 C24 99.0(7) . . ?
C23 C21 C22 112.5(6) . . ?
C24 C21 C22 105.7(7) . . ?
C23 C21 Si8 112.3(6) . . ?
C24 C21 Si8 113.0(5) . . ?
C22 C21 Si8 113.3(6) . . ?
C21 C22 H52 109.5 . . ?
C21 C22 H53 109.5 . . ?
H52 C22 H53 109.5 . . ?
C21 C22 H54 109.5 . . ?
H52 C22 H54 109.5 . . ?
H53 C22 H54 109.5 . . ?
C21 C23 H55 109.5 . . ?
C21 C23 H56 109.5 . . ?
H55 C23 H56 109.5 . . ?
C21 C23 H57 109.5 . . ?
H55 C23 H57 109.5 . . ?
H56 C23 H57 109.5 . . ?
C21 C24 H58 109.5 . . ?
C21 C24 H59 109.5 . . ?
H58 C24 H59 109.5 . . ?
C21 C24 H60 109.5 . . ?
H58 C24 H60 109.5 . . ?
H59 C24 H60 109.5 . . ?
Si9 C25 H61 109.5 . . ?
Si9 C25 H62 109.5 . . ?
H61 C25 H62 109.5 . . ?
Si9 C25 H63 109.5 . . ?
H61 C25 H63 109.5 . . ?
H62 C25 H63 109.5 . . ?
Si9 C26 H64 109.5 . . ?
Si9 C26 H65 109.5 . . ?
H64 C26 H65 109.5 . . ?
Si9 C26 H66 109.5 . . ?
H64 C26 H66 109.5 . . ?
H65 C26 H66 109.5 . . ?
C29 C27 C28 107.6(8) . . ?
C29 C27 C30 108.1(7) . . ?
C28 C27 C30 115.5(8) . . ?
C29 C27 Si9 110.2(6) . . ?
C28 C27 Si9 112.8(6) . . ?
C30 C27 Si9 102.5(5) . . ?
C27 C28 H67 109.5 . . ?
C27 C28 H68 109.5 . . ?
H67 C28 H68 109.5 . . ?
C27 C28 H69 109.5 . . ?
H67 C28 H69 109.5 . . ?
H68 C28 H69 109.5 . . ?
C27 C29 H70 109.5 . . ?
C27 C29 H71 109.5 . . ?
H70 C29 H71 109.5 . . ?
C27 C29 H72 109.5 . . ?
H70 C29 H72 109.5 . . ?
H71 C29 H72 109.5 . . ?
C27 C30 H73 109.5 . . ?
C27 C30 H74 109.5 . . ?
H73 C30 H74 109.5 . . ?
C27 C30 H75 109.5 . . ?
H73 C30 H75 109.5 . . ?
H74 C30 H75 109.5 . . ?
Si10 C31 H76 109.5 . . ?
Si10 C31 H77 109.5 . . ?
H76 C31 H77 109.5 . . ?
Si10 C31 H78 109.5 . . ?
H76 C31 H78 109.5 . . ?
H77 C31 H78 109.5 . . ?
Si10 C32 H79 109.5 . . ?
Si10 C32 H80 109.5 . . ?
H79 C32 H80 109.5 . . ?
Si10 C32 H81 109.5 . . ?
H79 C32 H81 109.5 . . ?
H80 C32 H81 109.5 . . ?
C36 C33 C35 99.3(10) . . ?
C36 C33 C34 102.9(11) . . ?
C35 C33 C34 107.7(7) . . ?
C36 C33 Si10 120.9(9) . . ?
C35 C33 Si10 111.5(6) . . ?
C34 C33 Si10 113.1(6) . . ?
C33 C34 H82 109.5 . . ?
C33 C34 H83 109.5 . . ?
H82 C34 H83 109.5 . . ?
C33 C34 H84 109.5 . . ?
H82 C34 H84 109.5 . . ?
H83 C34 H84 109.5 . . ?
C33 C35 H85 109.5 . . ?
C33 C35 H86 109.5 . . ?
H85 C35 H86 109.5 . . ?
C33 C35 H87 109.5 . . ?
H85 C35 H87 109.5 . . ?
H86 C35 H87 109.5 . . ?
C33 C36 H88 109.5 . . ?
C33 C36 H89 109.5 . . ?
H88 C36 H89 109.5 . . ?
C33 C36 H90 109.5 . . ?
H88 C36 H90 109.5 . . ?
H89 C36 H90 109.5 . . ?
C39 C37 C38 121.29(15) . 2_656 ?
C39 C37 H91 120.60(16) . . ?
C38 C37 H91 118.10(15) 2_656 . ?
C39 C38 C37 121.36(14) . 2_656 ?
C39 C38 H92 118.32(17) . . ?
C37 C38 H92 119.84(16) 2_656 . ?
C38 C39 C37 117.34(15) . . ?
C38 C39 C40 121.13(15) . . ?
C37 C39 C40 121.52(16) . . ?
C39 C40 H93 109.5 . . ?
C39 C40 H94 109.5 . . ?
H93 C40 H94 109.5 . . ?
C39 C40 H95 109.5 . . ?
H93 C40 H95 109.5 . . ?
H94 C40 H95 109.5 . . ?
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 Si2 2.4227(12) 2_656 ?
Si1 Si2 2.4227(12) . ?
Si1 Si3 2.4354(11) 2_656 ?
Si1 Si3 2.4354(11) . ?
Si2 Si2 2.4183(15) 2_656 ?
Si2 Si5 2.4263(11) . ?
Si2 Si4 2.4333(12) . ?
Si3 C2 1.882(4) . ?
Si3 C1 1.881(4) . ?
Si3 C3 1.929(5) . ?
Si4 C8 1.877(4) . ?
Si4 C7 1.882(4) . ?
Si4 C9 1.934(5) . ?
Si5 C13 1.869(3) . ?
Si5 C14 1.893(4) . ?
Si5 C15 1.925(5) . ?
Si6 Si7 2.423(2) . ?
Si6 Si7 2.423(2) 2_656 ?
Si6 Si8 2.4301(18) . ?
Si6 Si8 2.4301(18) 2_656 ?
Si7 Si7 2.418(2) 2_656 ?
Si7 Si10 2.4244(18) . ?
Si7 Si9 2.4389(19) . ?
Si8 C19 1.877(6) . ?
Si8 C20 1.889(6) . ?
Si8 C21 1.890(9) . ?
Si9 C25 1.878(6) . ?
Si9 C26 1.895(6) . ?
Si9 C27 1.930(9) . ?
Si10 C32 1.878(6) . ?
Si10 C31 1.879(6) . ?
Si10 C33 1.914(10) . ?
C1 H1 0.9600 . ?
C1 H2 0.9600 . ?
C1 H3 0.9600 . ?
C2 H4 0.9600 . ?
C2 H5 0.9600 . ?
C2 H6 0.9600 . ?
C3 C5 1.545(7) . ?
C3 C6 1.505(7) . ?
C3 C4 1.544(6) . ?
C4 H7 0.9600 . ?
C4 H8 0.9600 . ?
C4 H9 0.9600 . ?
C5 H10 0.9600 . ?
C5 H11 0.9600 . ?
C5 H12 0.9600 . ?
C6 H13 0.9600 . ?
C6 H14 0.9600 . ?
C6 H15 0.9600 . ?
C7 H16 0.9600 . ?
C7 H17 0.9600 . ?
C7 H18 0.9600 . ?
C8 H19 0.9600 . ?
C8 H20 0.9600 . ?
C8 H21 0.9600 . ?
C9 C12 1.447(8) . ?
C9 C11 1.551(6) . ?
C9 C10 1.596(8) . ?
C10 H22 0.9600 . ?
C10 H23 0.9600 . ?
C10 H24 0.9600 . ?
C11 H25 0.9600 . ?
C11 H26 0.9600 . ?
C11 H27 0.9600 . ?
C12 H28 0.9600 . ?
C12 H29 0.9600 . ?
C12 H30 0.9600 . ?
C13 H31 0.9600 . ?
C13 H32 0.9600 . ?
C13 H33 0.9600 . ?
C14 H34 0.9600 . ?
C14 H35 0.9600 . ?
C14 H36 0.9600 . ?
C15 C17 1.531(7) . ?
C15 C18 1.490(11) . ?
C15 C16 1.531(7) . ?
C16 H37 0.9600 . ?
C16 H38 0.9600 . ?
C16 H39 0.9600 . ?
C17 H40 0.9600 . ?
C17 H41 0.9600 . ?
C17 H42 0.9600 . ?
C18 H43 0.9600 . ?
C18 H44 0.9600 . ?
C18 H45 0.9600 . ?
C19 H46 0.9600 . ?
C19 H47 0.9600 . ?
C19 H48 0.9600 . ?
C20 H49 0.9600 . ?
C20 H50 0.9600 . ?
C20 H51 0.9600 . ?
C21 C23 1.546(13) . ?
C21 C24 1.581(11) . ?
C21 C22 1.528(9) . ?
C22 H52 0.9600 . ?
C22 H53 0.9600 . ?
C22 H54 0.9600 . ?
C23 H55 0.9600 . ?
C23 H56 0.9600 . ?
C23 H57 0.9600 . ?
C24 H58 0.9600 . ?
C24 H59 0.9600 . ?
C24 H60 0.9600 . ?
C25 H61 0.9600 . ?
C25 H62 0.9600 . ?
C25 H63 0.9600 . ?
C26 H64 0.9600 . ?
C26 H65 0.9600 . ?
C26 H66 0.9600 . ?
C27 C29 1.550(11) . ?
C27 C28 1.533(14) . ?
C27 C30 1.608(14) . ?
C28 H67 0.9600 . ?
C28 H68 0.9600 . ?
C28 H69 0.9600 . ?
C29 H70 0.9600 . ?
C29 H71 0.9600 . ?
C29 H72 0.9600 . ?
C30 H73 0.9600 . ?
C30 H74 0.9600 . ?
C30 H75 0.9600 . ?
C31 H76 0.9600 . ?
C31 H77 0.9600 . ?
C31 H78 0.9600 . ?
C32 H79 0.9600 . ?
C32 H80 0.9600 . ?
C32 H81 0.9600 . ?
C33 C36 1.53(2) . ?
C33 C35 1.523(12) . ?
C33 C34 1.537(13) . ?
C34 H82 0.9600 . ?
C34 H83 0.9600 . ?
C34 H84 0.9600 . ?
C35 H85 0.9600 . ?
C35 H86 0.9600 . ?
C35 H87 0.9600 . ?
C36 H88 0.9600 . ?
C36 H89 0.9600 . ?
C36 H90 0.9600 . ?
C37 C39 1.384(2) . ?
C37 C38 1.386(2) 2_656 ?
C37 H91 1.0095(16) . ?
C38 C39 1.384(2) . ?
C38 C37 1.386(2) 2_656 ?
C38 H92 0.9830(15) . ?
C39 C40 1.510(2) . ?
C40 H93 0.9600 . ?
C40 H94 0.9600 . ?
C40 H95 0.9600 . ?
