#------------------------------------------------------------------------------
#$Date: 2020-12-08 03:57:47 +0200 (Tue, 08 Dec 2020) $
#$Revision: 259645 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/74/7127490.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_7127490
loop_
_publ_author_name
'Ishida, Shintaro'
'Sugawara, Shohei'
'Honda, Shunya'
'Iwamoto, Takeaki'
_publ_section_title
;
 Naphtho- and anthra-disilacyclobutadienes.
;
_journal_issue                   95
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              15072
_journal_page_last               15075
_journal_paper_doi               10.1039/d0cc06603f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C45 H74 Si6'
_chemical_formula_weight         783.58
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                92.2610(10)
_cell_angle_beta                 101.1640(10)
_cell_angle_gamma                100.1160(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9500(6)
_cell_length_b                   13.4087(7)
_cell_length_c                   14.2041(7)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.08
_cell_measurement_theta_min      2.21
_cell_volume                     2375.2(2)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35324
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.466
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         10901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+1.1288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9615
_reflns_number_total             10901
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06603f2.cif
_cod_data_source_block           SNH23a_a
_cod_database_code               7127490
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.77745(3) 0.45387(3) 0.64812(2) 0.01251(8) Uani 1 1 d . . . . .
Si2 Si 0.78167(3) 0.29193(3) 0.65613(2) 0.01318(8) Uani 1 1 d . . . . .
C1 C 0.74114(9) 0.40707(9) 0.51760(9) 0.0128(2) Uani 1 1 d . . . . .
C2 C 0.71604(10) 0.44521(9) 0.43060(9) 0.0145(2) Uani 1 1 d . . . . .
H1 H 0.725292 0.516705 0.426846 0.017 Uiso 1 1 calc R U . . .
C3 C 0.67551(10) 0.37887(9) 0.34366(9) 0.0137(2) Uani 1 1 d . . . . .
C4 C 0.64316(10) 0.41694(10) 0.25594(9) 0.0169(3) Uani 1 1 d . . . . .
H2 H 0.649899 0.488366 0.252782 0.020 Uiso 1 1 calc R U . . .
C5 C 0.60059(10) 0.35325(10) 0.17132(9) 0.0162(3) Uani 1 1 d . . . . .
C6 C 0.56399(12) 0.39222(11) 0.08158(10) 0.0218(3) Uani 1 1 d . . . . .
H3 H 0.570526 0.463530 0.077560 0.026 Uiso 1 1 calc R U . . .
C7 C 0.51973(12) 0.32838(12) 0.00148(10) 0.0238(3) Uani 1 1 d . . . . .
H4 H 0.494702 0.355432 -0.057668 0.029 Uiso 1 1 calc R U . . .
C8 C 0.51080(11) 0.22240(11) 0.00572(10) 0.0225(3) Uani 1 1 d . . . . .
H5 H 0.479704 0.178512 -0.050563 0.027 Uiso 1 1 calc R U . . .
C9 C 0.54668(11) 0.18232(11) 0.09052(9) 0.0196(3) Uani 1 1 d . . . . .
H6 H 0.541406 0.110864 0.092128 0.024 Uiso 1 1 calc R U . . .
C10 C 0.59169(10) 0.24622(10) 0.17610(9) 0.0151(2) Uani 1 1 d . . . . .
C11 C 0.62509(10) 0.20788(10) 0.26601(9) 0.0152(2) Uani 1 1 d . . . . .
H7 H 0.619856 0.136597 0.269354 0.018 Uiso 1 1 calc R U . . .
C12 C 0.66522(10) 0.27109(9) 0.34936(9) 0.0133(2) Uani 1 1 d . . . . .
C13 C 0.69372(10) 0.23256(9) 0.44285(9) 0.0146(2) Uani 1 1 d . . . . .
H8 H 0.688040 0.161403 0.447563 0.017 Uiso 1 1 calc R U . . .
C14 C 0.72851(10) 0.29645(9) 0.52412(9) 0.0130(2) Uani 1 1 d . . . . .
C15 C 0.83106(9) 0.59057(9) 0.69326(9) 0.0120(2) Uani 1 1 d . . . . .
C16 C 0.77162(10) 0.65910(9) 0.62097(9) 0.0144(2) Uani 1 1 d . . . . .
H9 H 0.812700 0.729346 0.636059 0.017 Uiso 1 1 calc R U . . .
H10 H 0.780019 0.637314 0.555901 0.017 Uiso 1 1 calc R U . . .
C17 C 0.65145(10) 0.66594(10) 0.61230(10) 0.0180(3) Uani 1 1 d . . . . .
C18 C 0.58048(10) 0.56293(11) 0.61604(10) 0.0218(3) Uani 1 1 d . . . . .
H11 H 0.599453 0.537968 0.679840 0.033 Uiso 1 1 calc R U . . .
H12 H 0.591291 0.514476 0.567026 0.033 Uiso 1 1 calc R U . . .
H13 H 0.505174 0.570282 0.603637 0.033 Uiso 1 1 calc R U . . .
C19 C 0.61487(12) 0.70481(12) 0.51323(11) 0.0274(3) Uani 1 1 d . . . . .
H14 H 0.621217 0.655759 0.462629 0.041 Uiso 1 1 calc R U . . .
H15 H 0.660011 0.770416 0.508333 0.041 Uiso 1 1 calc R U . . .
H16 H 0.540046 0.713028 0.505549 0.041 Uiso 1 1 calc R U . . .
C20 C 0.63502(11) 0.74305(11) 0.68829(11) 0.0241(3) Uani 1 1 d . . . . .
H17 H 0.559619 0.750076 0.676263 0.036 Uiso 1 1 calc R U . . .
H18 H 0.680101 0.809038 0.684620 0.036 Uiso 1 1 calc R U . . .
H19 H 0.654841 0.719258 0.752494 0.036 Uiso 1 1 calc R U . . .
C21 C 0.86098(12) 0.75323(11) 0.86642(10) 0.0244(3) Uani 1 1 d . . . . .
H20 H 0.819691 0.766365 0.915036 0.037 Uiso 1 1 calc R U . . .
H21 H 0.842024 0.792498 0.810996 0.037 Uiso 1 1 calc R U . . .
H22 H 0.937698 0.773430 0.894044 0.037 Uiso 1 1 calc R U . . .
C22 C 0.93344(12) 0.55242(11) 0.89998(10) 0.0234(3) Uani 1 1 d . . . . .
H23 H 1.004900 0.589383 0.896859 0.035 Uiso 1 1 calc R U . . .
H24 H 0.925169 0.481810 0.874583 0.035 Uiso 1 1 calc R U . . .
H25 H 0.924768 0.553848 0.967014 0.035 Uiso 1 1 calc R U . . .
C23 C 0.75931(10) 0.17612(9) 0.72503(9) 0.0135(2) Uani 1 1 d . . . . .
C24 C 0.77273(10) 0.08053(9) 0.66250(9) 0.0166(3) Uani 1 1 d . . . . .
H26 H 0.743410 0.020013 0.693435 0.020 Uiso 1 1 calc R U . . .
H27 H 0.724004 0.079612 0.599357 0.020 Uiso 1 1 calc R U . . .
C25 C 0.88083(11) 0.06153(10) 0.64039(10) 0.0197(3) Uani 1 1 d . . . . .
C26 C 0.94554(11) 0.15482(11) 0.60654(11) 0.0229(3) Uani 1 1 d . . . . .
H28 H 0.966829 0.209004 0.658676 0.034 Uiso 1 1 calc R U . . .
H29 H 0.901622 0.178360 0.550699 0.034 Uiso 1 1 calc R U . . .
H30 H 1.009690 0.136943 0.588529 0.034 Uiso 1 1 calc R U . . .
C27 C 0.85028(14) -0.02193(12) 0.55734(12) 0.0306(3) Uani 1 1 d . . . . .
H31 H 0.915489 -0.039515 0.541342 0.046 Uiso 1 1 calc R U . . .
H32 H 0.808597 0.002750 0.500858 0.046 Uiso 1 1 calc R U . . .
H33 H 0.807258 -0.082252 0.576826 0.046 Uiso 1 1 calc R U . . .
C28 C 0.94994(12) 0.02080(11) 0.72482(12) 0.0277(3) Uani 1 1 d . . . . .
H34 H 1.012710 0.002389 0.704534 0.042 Uiso 1 1 calc R U . . .
H35 H 0.907857 -0.039344 0.745535 0.042 Uiso 1 1 calc R U . . .
H36 H 0.973464 0.073296 0.778414 0.042 Uiso 1 1 calc R U . . .
C29 C 0.78516(12) 0.28691(11) 0.92686(10) 0.0237(3) Uani 1 1 d . . . . .
H37 H 0.833931 0.306204 0.989319 0.035 Uiso 1 1 calc R U . . .
H38 H 0.715692 0.251347 0.936781 0.035 Uiso 1 1 calc R U . . .
H39 H 0.775499 0.348073 0.893210 0.035 Uiso 1 1 calc R U . . .
C30 C 0.98373(11) 0.26894(11) 0.85656(10) 0.0219(3) Uani 1 1 d . . . . .
H40 H 0.982025 0.329221 0.819875 0.033 Uiso 1 1 calc R U . . .
H41 H 1.022876 0.223373 0.828236 0.033 Uiso 1 1 calc R U . . .
H42 H 1.019721 0.289625 0.923498 0.033 Uiso 1 1 calc R U . . .
C31 C 0.84764(13) 0.08183(12) 0.91729(11) 0.0294(3) Uani 1 1 d . . . . .
H43 H 0.810477 0.083959 0.971022 0.044 Uiso 1 1 calc R U . . .
H44 H 0.922407 0.076472 0.941960 0.044 Uiso 1 1 calc R U . . .
H45 H 0.812370 0.022816 0.872497 0.044 Uiso 1 1 calc R U . . .
C32 C 0.57994(12) 0.05461(11) 0.81793(11) 0.0240(3) Uani 1 1 d . . . . .
H46 H 0.616055 0.084021 0.882688 0.036 Uiso 1 1 calc R U . . .
H47 H 0.606485 -0.007161 0.803452 0.036 Uiso 1 1 calc R U . . .
H48 H 0.502518 0.037704 0.814759 0.036 Uiso 1 1 calc R U . . .
C33 C 0.55082(11) 0.26336(10) 0.75280(10) 0.0203(3) Uani 1 1 d . . . . .
H49 H 0.551409 0.306462 0.698700 0.031 Uiso 1 1 calc R U . . .
H50 H 0.594026 0.301696 0.811670 0.031 Uiso 1 1 calc R U . . .
H51 H 0.476990 0.241964 0.761109 0.031 Uiso 1 1 calc R U . . .
C34 C 0.52706(11) 0.08799(11) 0.60921(10) 0.0236(3) Uani 1 1 d . . . . .
H52 H 0.450713 0.084497 0.608628 0.035 Uiso 1 1 calc R U . . .
H53 H 0.541078 0.019208 0.599636 0.035 Uiso 1 1 calc R U . . .
H54 H 0.547005 0.128463 0.557325 0.035 Uiso 1 1 calc R U . . .
C35 C 0.70124(12) 0.55595(11) 0.86307(10) 0.0243(3) Uani 1 1 d . . . . .
H55 H 0.678589 0.485468 0.835630 0.036 Uiso 1 1 calc R U . . .
H56 H 0.645416 0.594822 0.839238 0.036 Uiso 1 1 calc R U . . .
H57 H 0.712988 0.557381 0.933410 0.036 Uiso 1 1 calc R U . . .
C36 C 1.05425(12) 0.74158(11) 0.73621(13) 0.0294(3) Uani 1 1 d . . . . .
H58 H 1.065455 0.736709 0.805989 0.044 Uiso 1 1 calc R U . . .
H59 H 1.013656 0.795529 0.718365 0.044 Uiso 1 1 calc R U . . .
H60 H 1.123791 0.757371 0.717198 0.044 Uiso 1 1 calc R U . . .
C37 C 0.97597(11) 0.62779(11) 0.54212(11) 0.0236(3) Uani 1 1 d . . . . .
H61 H 1.049037 0.633241 0.530969 0.035 Uiso 1 1 calc R U . . .
H62 H 0.947796 0.688302 0.521264 0.035 Uiso 1 1 calc R U . . .
H63 H 0.930283 0.567199 0.505385 0.035 Uiso 1 1 calc R U . . .
C38 C 1.05633(11) 0.51696(11) 0.71241(11) 0.0234(3) Uani 1 1 d . . . . .
H64 H 1.018199 0.451143 0.680104 0.035 Uiso 1 1 calc R U . . .
H65 H 1.065266 0.513635 0.782254 0.035 Uiso 1 1 calc R U . . .
H66 H 1.126879 0.533364 0.695407 0.035 Uiso 1 1 calc R U . . .
Si3 Si 0.82940(3) 0.61391(3) 0.82644(2) 0.01543(8) Uani 1 1 d . . . . .
Si4 Si 0.97748(3) 0.61751(3) 0.67325(3) 0.01574(8) Uani 1 1 d . . . . .
Si5 Si 0.60813(3) 0.14878(3) 0.72785(3) 0.01547(8) Uani 1 1 d . . . . .
Si6 Si 0.84319(3) 0.20116(3) 0.85285(3) 0.01651(8) Uani 1 1 d . . . . .
C39 C 0.24160(15) 0.30318(13) -0.26673(15) 0.0399(4) Uani 1 1 d . . . . .
H67 H 0.233760 0.348757 -0.213974 0.060 Uiso 1 1 calc R U . . .
H68 H 0.181467 0.300682 -0.321135 0.060 Uiso 1 1 calc R U . . .
H69 H 0.309000 0.328454 -0.286983 0.060 Uiso 1 1 calc R U . . .
C40 C 0.24248(11) 0.19832(11) -0.23314(12) 0.0263(3) Uani 1 1 d . . . . .
C41 C 0.24219(12) 0.11775(12) -0.29742(12) 0.0284(3) Uani 1 1 d . . . . .
H70 H 0.241706 0.129406 -0.363027 0.034 Uiso 1 1 calc R U . . .
C42 C 0.24261(13) 0.02106(12) -0.26806(13) 0.0331(4) Uani 1 1 d . . . . .
H71 H 0.241856 -0.033220 -0.313393 0.040 Uiso 1 1 calc R U . . .
C43 C 0.24412(13) 0.00298(13) -0.17265(14) 0.0365(4) Uani 1 1 d . . . . .
H72 H 0.244305 -0.063574 -0.152110 0.044 Uiso 1 1 calc R U . . .
C44 C 0.24534(14) 0.08224(14) -0.10789(13) 0.0383(4) Uani 1 1 d . . . . .
H73 H 0.246704 0.070442 -0.042190 0.046 Uiso 1 1 calc R U . . .
C45 C 0.24460(13) 0.17972(13) -0.13791(12) 0.0311(3) Uani 1 1 d . . . . .
H74 H 0.245555 0.233968 -0.092464 0.037 Uiso 1 1 calc R U . . .
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
C1 Si1 C15 124.12(6) . . ?
C1 Si1 Si2 78.38(4) . . ?
C15 Si1 Si2 150.87(4) . . ?
C14 Si2 C23 124.74(6) . . ?
C14 Si2 Si1 79.17(4) . . ?
C23 Si2 Si1 147.33(4) . . ?
C2 C1 C14 119.90(11) . . ?
C2 C1 Si1 138.42(10) . . ?
C14 C1 Si1 101.26(8) . . ?
C1 C2 C3 121.15(11) . . ?
C4 C3 C12 119.46(11) . . ?
C4 C3 C2 121.37(12) . . ?
C12 C3 C2 119.14(11) . . ?
C3 C4 C5 122.04(12) . . ?
C4 C5 C6 122.05(12) . . ?
C4 C5 C10 118.84(12) . . ?
C6 C5 C10 119.09(12) . . ?
C7 C6 C5 120.72(13) . . ?
C6 C7 C8 120.46(13) . . ?
C9 C8 C7 120.40(13) . . ?
C8 C9 C10 120.88(13) . . ?
C11 C10 C9 122.76(12) . . ?
C11 C10 C5 118.78(11) . . ?
C9 C10 C5 118.43(12) . . ?
C12 C11 C10 121.99(12) . . ?
C11 C12 C3 118.87(11) . . ?
C11 C12 C13 122.57(11) . . ?
C3 C12 C13 118.53(11) . . ?
C14 C13 C12 121.22(11) . . ?
C13 C14 C1 120.01(11) . . ?
C13 C14 Si2 139.64(10) . . ?
C1 C14 Si2 100.13(8) . . ?
C16 C15 Si1 107.82(8) . . ?
C16 C15 Si3 116.95(8) . . ?
Si1 C15 Si3 111.96(6) . . ?
C16 C15 Si4 103.77(8) . . ?
Si1 C15 Si4 105.14(6) . . ?
Si3 C15 Si4 110.28(6) . . ?
C17 C16 C15 123.28(10) . . ?
C18 C17 C20 110.18(11) . . ?
C18 C17 C19 107.68(11) . . ?
C20 C17 C19 107.19(12) . . ?
C18 C17 C16 112.80(11) . . ?
C20 C17 C16 112.14(11) . . ?
C19 C17 C16 106.53(11) . . ?
C24 C23 Si2 108.94(8) . . ?
C24 C23 Si6 117.35(9) . . ?
Si2 C23 Si6 110.37(6) . . ?
C24 C23 Si5 102.89(8) . . ?
Si2 C23 Si5 106.18(6) . . ?
Si6 C23 Si5 110.35(6) . . ?
C25 C24 C23 124.62(11) . . ?
C26 C25 C28 110.18(12) . . ?
C26 C25 C27 107.89(12) . . ?
C28 C25 C27 107.21(12) . . ?
C26 C25 C24 113.01(11) . . ?
C28 C25 C24 112.87(12) . . ?
C27 C25 C24 105.28(11) . . ?
C22 Si3 C21 107.68(7) . . ?
C22 Si3 C35 104.13(7) . . ?
C21 Si3 C35 108.35(7) . . ?
C22 Si3 C15 109.13(6) . . ?
C21 Si3 C15 111.91(6) . . ?
C35 Si3 C15 115.13(6) . . ?
C38 Si4 C37 106.68(7) . . ?
C38 Si4 C36 107.72(7) . . ?
C37 Si4 C36 106.49(7) . . ?
C38 Si4 C15 114.45(6) . . ?
C37 Si4 C15 109.41(6) . . ?
C36 Si4 C15 111.69(6) . . ?
C33 Si5 C32 108.86(7) . . ?
C33 Si5 C34 105.73(7) . . ?
C32 Si5 C34 105.36(7) . . ?
C33 Si5 C23 114.96(6) . . ?
C32 Si5 C23 110.65(6) . . ?
C34 Si5 C23 110.74(6) . . ?
C29 Si6 C30 105.15(7) . . ?
C29 Si6 C31 106.47(7) . . ?
C30 Si6 C31 109.07(7) . . ?
C29 Si6 C23 110.45(6) . . ?
C30 Si6 C23 112.66(6) . . ?
C31 Si6 C23 112.59(6) . . ?
C45 C40 C41 118.26(14) . . ?
C45 C40 C39 121.27(15) . . ?
C41 C40 C39 120.47(15) . . ?
C42 C41 C40 121.31(16) . . ?
C41 C42 C43 120.05(16) . . ?
C44 C43 C42 119.32(16) . . ?
C43 C44 C45 120.43(16) . . ?
C40 C45 C44 120.61(16) . . ?
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 1.8759(13) . ?
Si1 C15 1.8817(12) . ?
Si1 Si2 2.1886(5) . ?
Si2 C14 1.8755(13) . ?
Si2 C23 1.8774(13) . ?
C1 C2 1.3590(17) . ?
C1 C14 1.4721(17) . ?
C2 C3 1.4457(17) . ?
C3 C4 1.3826(18) . ?
C3 C12 1.4347(17) . ?
C4 C5 1.4054(18) . ?
C5 C6 1.4241(18) . ?
C5 C10 1.4248(18) . ?
C6 C7 1.362(2) . ?
C7 C8 1.410(2) . ?
C8 C9 1.3704(19) . ?
C9 C10 1.4211(18) . ?
C10 C11 1.4136(18) . ?
C11 C12 1.3850(17) . ?
C12 C13 1.4485(17) . ?
C13 C14 1.3617(17) . ?
C15 C16 1.5837(17) . ?
C15 Si3 1.9100(13) . ?
C15 Si4 1.9450(12) . ?
C16 C17 1.5563(17) . ?
C17 C18 1.5277(19) . ?
C17 C20 1.5354(19) . ?
C17 C19 1.5372(19) . ?
C21 Si3 1.8808(14) . ?
C22 Si3 1.8708(14) . ?
C23 C24 1.5844(17) . ?
C23 Si6 1.9102(13) . ?
C23 Si5 1.9359(13) . ?
C24 C25 1.5532(18) . ?
C25 C26 1.5275(18) . ?
C25 C28 1.531(2) . ?
C25 C27 1.5363(19) . ?
C29 Si6 1.8724(15) . ?
C30 Si6 1.8759(14) . ?
C31 Si6 1.8785(15) . ?
C32 Si5 1.8739(14) . ?
C33 Si5 1.8698(14) . ?
C34 Si5 1.8742(14) . ?
C35 Si3 1.8821(15) . ?
C36 Si4 1.8743(15) . ?
C37 Si4 1.8698(15) . ?
C38 Si4 1.8689(14) . ?
C39 C40 1.504(2) . ?
C40 C45 1.381(2) . ?
C40 C41 1.386(2) . ?
C41 C42 1.378(2) . ?
C42 C43 1.383(3) . ?
C43 C44 1.374(3) . ?
C44 C45 1.392(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 Si1 C1 C2 -20.33(17) . . . . ?
Si2 Si1 C1 C2 179.96(15) . . . . ?
C15 Si1 C1 C14 167.71(7) . . . . ?
Si2 Si1 C1 C14 8.00(7) . . . . ?
C14 C1 C2 C3 0.83(18) . . . . ?
Si1 C1 C2 C3 -170.07(10) . . . . ?
C1 C2 C3 C4 175.63(12) . . . . ?
C1 C2 C3 C12 -2.13(18) . . . . ?
C12 C3 C4 C5 -0.29(19) . . . . ?
C2 C3 C4 C5 -178.05(12) . . . . ?
C3 C4 C5 C6 177.89(12) . . . . ?
C3 C4 C5 C10 -0.69(19) . . . . ?
C4 C5 C6 C7 -177.72(13) . . . . ?
C10 C5 C6 C7 0.9(2) . . . . ?
C5 C6 C7 C8 -0.9(2) . . . . ?
C6 C7 C8 C9 -0.1(2) . . . . ?
C7 C8 C9 C10 1.2(2) . . . . ?
C8 C9 C10 C11 176.97(13) . . . . ?
C8 C9 C10 C5 -1.21(19) . . . . ?
C4 C5 C10 C11 0.57(18) . . . . ?
C6 C5 C10 C11 -178.05(12) . . . . ?
C4 C5 C10 C9 178.83(12) . . . . ?
C6 C5 C10 C9 0.21(18) . . . . ?
C9 C10 C11 C12 -177.63(12) . . . . ?
C5 C10 C11 C12 0.55(18) . . . . ?
C10 C11 C12 C3 -1.53(18) . . . . ?
C10 C11 C12 C13 176.20(12) . . . . ?
C4 C3 C12 C11 1.39(18) . . . . ?
C2 C3 C12 C11 179.20(11) . . . . ?
C4 C3 C12 C13 -176.43(11) . . . . ?
C2 C3 C12 C13 1.38(17) . . . . ?
C11 C12 C13 C14 -177.05(12) . . . . ?
C3 C12 C13 C14 0.69(18) . . . . ?
C12 C13 C14 C1 -2.02(18) . . . . ?
C12 C13 C14 Si2 -175.28(11) . . . . ?
C2 C1 C14 C13 1.28(18) . . . . ?
Si1 C1 C14 C13 175.13(10) . . . . ?
C2 C1 C14 Si2 176.85(10) . . . . ?
Si1 C1 C14 Si2 -9.30(8) . . . . ?
C23 Si2 C14 C13 -22.45(17) . . . . ?
Si1 Si2 C14 C13 -177.98(15) . . . . ?
C23 Si2 C14 C1 163.48(7) . . . . ?
Si1 Si2 C14 C1 7.95(7) . . . . ?
C1 Si1 C15 C16 37.32(10) . . . . ?
Si2 Si1 C15 C16 173.07(6) . . . . ?
C1 Si1 C15 Si3 167.33(6) . . . . ?
Si2 Si1 C15 Si3 -56.92(11) . . . . ?
C1 Si1 C15 Si4 -72.92(8) . . . . ?
Si2 Si1 C15 Si4 62.83(11) . . . . ?
Si1 C15 C16 C17 70.54(13) . . . . ?
Si3 C15 C16 C17 -56.63(14) . . . . ?
Si4 C15 C16 C17 -178.29(10) . . . . ?
C15 C16 C17 C18 -41.25(16) . . . . ?
C15 C16 C17 C20 83.84(15) . . . . ?
C15 C16 C17 C19 -159.18(12) . . . . ?
C14 Si2 C23 C24 42.14(11) . . . . ?
Si1 Si2 C23 C24 173.24(6) . . . . ?
C14 Si2 C23 Si6 172.34(6) . . . . ?
Si1 Si2 C23 Si6 -56.56(11) . . . . ?
C14 Si2 C23 Si5 -68.06(8) . . . . ?
Si1 Si2 C23 Si5 63.05(10) . . . . ?
Si2 C23 C24 C25 69.94(14) . . . . ?
Si6 C23 C24 C25 -56.34(15) . . . . ?
Si5 C23 C24 C25 -177.68(10) . . . . ?
C23 C24 C25 C26 -47.52(17) . . . . ?
C23 C24 C25 C28 78.34(15) . . . . ?
C23 C24 C25 C27 -165.04(12) . . . . ?
C45 C40 C41 C42 0.8(2) . . . . ?
C39 C40 C41 C42 -179.77(15) . . . . ?
C40 C41 C42 C43 -0.5(2) . . . . ?
C41 C42 C43 C44 -0.1(2) . . . . ?
C42 C43 C44 C45 0.3(3) . . . . ?
C41 C40 C45 C44 -0.6(2) . . . . ?
C39 C40 C45 C44 179.97(15) . . . . ?
C43 C44 C45 C40 0.1(3) . . . . ?
