#------------------------------------------------------------------------------
#$Date: 2019-11-26 17:47:58 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/96/4089692.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_4089692
loop_
_publ_author_name
'Cai, Yuanjing'
'Samedov, Kerim'
'Dolinar, Brian S.'
'Song, Zhegang'
'Tang, Ben Zhong'
'Zhang, Chaocan'
'West, Robert'
_publ_section_title
;
 Synthesis and High Solid-State Fluorescence of Cyclic Silole Derivatives
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              78
_journal_paper_doi               10.1021/om500884b
_journal_volume                  34
_journal_year                    2014
_chemical_formula_moiety         'C62 H48 O3.91 Si3.91, 2(C7 H8), 0.09(O Si)'
_chemical_formula_sum            'C76 H64 O4 Si4'
_chemical_formula_weight         1153.63
_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
_atom_sites_solution_primary     direct
_cell_angle_alpha                102.992(19)
_cell_angle_beta                 101.607(18)
_cell_angle_gamma                103.183(13)
_cell_formula_units_Z            1
_cell_length_a                   10.722(4)
_cell_length_b                   11.006(4)
_cell_length_c                   13.920(6)
_cell_measurement_reflns_used    4472
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.39
_cell_volume                     1502.2(10)
_computing_cell_refinement       'SAINT+ Ver. 7.68A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 Ver. 2012.14-3 (Bruker-AXS, 2012)'
_computing_data_reduction        'SAINT+ Ver. 7.68A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31268
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.462
_diffrn_reflns_theta_min         1.558
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0736 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.8815.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7546
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0585P)²+0.6367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5234
_reflns_number_total             7546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om500884b_si_002.cif
_cod_data_source_block           3
_cod_original_cell_volume        1502.1(10)
_cod_database_code               4089692
_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_max   0.985
_shelx_estimated_absorpt_t_min   0.970
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si2A-O2A \\sim Si2-O2
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(Si2A) = Uiso(O2A)
4. Others
 Sof(Si2A)=Sof(O2A)=1-FVAR(1)
 Sof(Si2)=Sof(O2)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C3S(H3S), C4S(H4S),
 C5S(H5S), C6S(H6S), C7S(H7S)
5.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C1S(H1SA,H1SB,H1SC)
;
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.20637(5) 0.48319(5) 0.05025(4) 0.01653(14) Uani 1 1 d . . A 1
Si2 Si -0.00438(6) 0.57832(8) 0.16048(4) 0.0145(2) Uani 0.956(4) 1 d . P A 1
O1 O 0.10865(13) 0.53421(14) 0.11300(11) 0.0216(3) Uani 1 1 d . . A 1
O2 O -0.12783(14) 0.57672(16) 0.06962(12) 0.0166(4) Uani 0.956(4) 1 d . P A 1
C1 C 0.36431(18) 0.6082(2) 0.06805(16) 0.0196(4) Uani 1 1 d . . . .
C2 C 0.3908(2) 0.7215(2) 0.03775(17) 0.0247(5) Uani 1 1 d . . . .
H2 H 0.3196 0.7487 0.0053 0.030 Uiso 1 1 calc R . . .
C3 C 0.5214(2) 0.7951(2) 0.05495(18) 0.0271(5) Uani 1 1 d . . . .
H3 H 0.5394 0.8725 0.0344 0.032 Uiso 1 1 calc R . . .
C4 C 0.6249(2) 0.7555(2) 0.10189(17) 0.0257(5) Uani 1 1 d . . . .
H4 H 0.7139 0.8061 0.1135 0.031 Uiso 1 1 calc R . . .
C5 C 0.60011(19) 0.6425(2) 0.13227(16) 0.0230(5) Uani 1 1 d . . . .
H5 H 0.6720 0.6156 0.1640 0.028 Uiso 1 1 calc R . . .
C6 C 0.46940(18) 0.5684(2) 0.11607(16) 0.0186(4) Uani 1 1 d . . . .
C7 C 0.42939(18) 0.4440(2) 0.14376(15) 0.0177(4) Uani 1 1 d . . . .
C8 C 0.51668(19) 0.3935(2) 0.19894(16) 0.0206(4) Uani 1 1 d . . . .
H8 H 0.6089 0.4382 0.2209 0.025 Uiso 1 1 calc R . . .
C9 C 0.47072(19) 0.2782(2) 0.22247(15) 0.0205(4) Uani 1 1 d . . . .
C10 C 0.3342(2) 0.2149(2) 0.19117(16) 0.0209(4) Uani 1 1 d . . . .
H10 H 0.3023 0.1366 0.2079 0.025 Uiso 1 1 calc R . . .
C11 C 0.24403(19) 0.2640(2) 0.13595(15) 0.0186(4) Uani 1 1 d . . . .
C12 C 0.29127(18) 0.3792(2) 0.11085(15) 0.0176(4) Uani 1 1 d . . . .
C13 C 0.5650(2) 0.2250(2) 0.28239(17) 0.0242(5) Uani 1 1 d . . . .
C14 C 0.6690(2) 0.3085(2) 0.36523(17) 0.0289(5) Uani 1 1 d . . . .
H14 H 0.6811 0.3997 0.3816 0.035 Uiso 1 1 calc R . . .
C15 C 0.7549(2) 0.2592(3) 0.42391(19) 0.0352(6) Uani 1 1 d . . . .
H15 H 0.8243 0.3165 0.4808 0.042 Uiso 1 1 calc R . . .
C16 C 0.7393(3) 0.1269(3) 0.3996(2) 0.0412(7) Uani 1 1 d . . . .
H16 H 0.7983 0.0934 0.4396 0.049 Uiso 1 1 calc R . . .
C17 C 0.6376(3) 0.0426(3) 0.3168(2) 0.0390(6) Uani 1 1 d . . . .
H17 H 0.6274 -0.0483 0.2997 0.047 Uiso 1 1 calc R . . .
C18 C 0.5509(2) 0.0918(2) 0.25906(18) 0.0294(5) Uani 1 1 d . . . .
H18 H 0.4810 0.0338 0.2029 0.035 Uiso 1 1 calc R . . .
C19 C 0.09840(19) 0.19713(19) 0.10704(16) 0.0193(4) Uani 1 1 d . . . .
C20 C 0.0380(2) 0.1563(2) 0.17850(18) 0.0244(5) Uani 1 1 d . . . .
H20 H 0.0901 0.1683 0.2456 0.029 Uiso 1 1 calc R . . .
C21 C -0.0984(2) 0.0980(2) 0.15204(19) 0.0304(5) Uani 1 1 d . . . .
H21 H -0.1395 0.0711 0.2012 0.036 Uiso 1 1 calc R . . .
C22 C -0.1742(2) 0.0791(2) 0.0543(2) 0.0302(5) Uani 1 1 d . . . .
H22 H -0.2674 0.0398 0.0366 0.036 Uiso 1 1 calc R . . .
C23 C -0.1158(2) 0.1167(2) -0.01745(19) 0.0273(5) Uani 1 1 d . . . .
H23 H -0.1683 0.1025 -0.0848 0.033 Uiso 1 1 calc R . . .
C24 C 0.02030(19) 0.17547(19) 0.00843(17) 0.0217(4) Uani 1 1 d . . . .
H24 H 0.0604 0.2011 -0.0416 0.026 Uiso 1 1 calc R . . .
C25 C 0.07043(19) 0.7483(2) 0.24352(15) 0.0197(4) Uani 1 1 d . . A 1
C26 C 0.2080(2) 0.8031(2) 0.27775(18) 0.0291(5) Uani 1 1 d . . A 1
H26 H 0.2646 0.7534 0.2568 0.035 Uiso 1 1 calc R . A 1
C27 C 0.2635(2) 0.9294(3) 0.34205(19) 0.0367(6) Uani 1 1 d . . A 1
H27 H 0.3573 0.9655 0.3641 0.044 Uiso 1 1 calc R . A 1
C28 C 0.1831(3) 1.0019(2) 0.37364(19) 0.0346(6) Uani 1 1 d . . A 1
H28 H 0.2212 1.0879 0.4178 0.041 Uiso 1 1 calc R . A 1
C29 C 0.0464(3) 0.9496(2) 0.34120(18) 0.0326(5) Uani 1 1 d . . A 1
H29 H -0.0093 0.9997 0.3632 0.039 Uiso 1 1 calc R . A 1
C30 C -0.0092(2) 0.8244(2) 0.27670(17) 0.0255(5) Uani 1 1 d . . A 1
H30 H -0.1031 0.7895 0.2546 0.031 Uiso 1 1 calc R . A 1
C31 C -0.0669(2) 0.4661(2) 0.23189(18) 0.0284(5) Uani 1 1 d . . A 1
H31A H -0.1047 0.3777 0.1856 0.043 Uiso 1 1 calc GR . A 1
H31B H -0.1357 0.4935 0.2606 0.043 Uiso 1 1 calc GR . A 1
H31C H 0.0064 0.4677 0.2875 0.043 Uiso 1 1 calc GR . A 1
C1S C 0.4969(3) 0.6972(3) 0.4019(2) 0.0436(7) Uani 1 1 d . . . .
H1SA H 0.4276 0.6136 0.3762 0.065 Uiso 1 1 calc GR . . .
H1SB H 0.5076 0.7337 0.3450 0.065 Uiso 1 1 calc GR . . .
H1SC H 0.4716 0.7574 0.4526 0.065 Uiso 1 1 calc GR . . .
C2S C 0.6259(2) 0.6769(2) 0.45098(18) 0.0311(5) Uani 1 1 d . . . .
C3S C 0.6398(2) 0.6327(2) 0.53809(18) 0.0325(6) Uani 1 1 d . . . .
H3S H 0.5661 0.6133 0.5658 0.039 Uiso 1 1 calc R . . .
C4S C 0.7597(2) 0.6169(3) 0.58442(19) 0.0367(6) Uani 1 1 d . . . .
H4S H 0.7675 0.5864 0.6434 0.044 Uiso 1 1 calc R . . .
C5S C 0.8679(2) 0.6452(3) 0.54543(19) 0.0350(6) Uani 1 1 d . . . .
H5S H 0.9502 0.6347 0.5776 0.042 Uiso 1 1 calc R . . .
C6S C 0.8561(2) 0.6889(2) 0.45936(18) 0.0331(6) Uani 1 1 d . . . .
H6S H 0.9303 0.7083 0.4321 0.040 Uiso 1 1 calc R . . .
C7S C 0.7364(2) 0.7044(2) 0.41301(18) 0.0318(5) Uani 1 1 d . . . .
H7S H 0.7294 0.7345 0.3539 0.038 Uiso 1 1 calc R . . .
Si2A Si 0.032(2) 0.645(3) 0.1698(15) 0.040(6) Uiso 0.044(4) 1 d . P A 2
O2A O -0.094(4) 0.611(6) 0.070(3) 0.040(6) Uiso 0.044(4) 1 d . P A 2
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'
O O 0.0106 0.0060 '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
O1 Si1 O2 109.26(9) . 2_565
O1 Si1 C1 114.14(9) . .
O1 Si1 C12 111.86(9) . .
O2 Si1 C1 110.80(9) 2_565 .
O2 Si1 C12 116.88(9) 2_565 .
C1 Si1 C12 93.28(10) . .
O1 Si2 O2 110.29(9) . .
O1 Si2 C25 107.52(9) . .
O1 Si2 C31 109.89(10) . .
O2 Si2 C25 108.09(10) . .
O2 Si2 C31 108.94(10) . .
C31 Si2 C25 112.09(10) . .
Si2 O1 Si1 171.96(10) . .
Si1 O2 Si2 145.85(12) 2_565 .
C2 C1 Si1 131.57(16) . .
C2 C1 C6 119.87(18) . .
C6 C1 Si1 108.45(15) . .
C1 C2 H2 120.0 . .
C3 C2 C1 120.1(2) . .
C3 C2 H2 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 C2 120.0(2) . .
C4 C3 H3 120.0 . .
C3 C4 H4 119.7 . .
C3 C4 C5 120.63(19) . .
C5 C4 H4 119.7 . .
C4 C5 H5 120.1 . .
C4 C5 C6 119.9(2) . .
C6 C5 H5 120.1 . .
C1 C6 C7 115.29(17) . .
C5 C6 C1 119.6(2) . .
C5 C6 C7 125.14(19) . .
C8 C7 C6 124.43(17) . .
C8 C7 C12 120.52(19) . .
C12 C7 C6 115.04(18) . .
C7 C8 H8 119.7 . .
C7 C8 C9 120.62(18) . .
C9 C8 H8 119.7 . .
C8 C9 C10 118.99(19) . .
C8 C9 C13 120.33(18) . .
C10 C9 C13 120.7(2) . .
C9 C10 H10 119.2 . .
C11 C10 C9 121.6(2) . .
C11 C10 H10 119.2 . .
C10 C11 C12 119.19(18) . .
C10 C11 C19 120.40(19) . .
C12 C11 C19 120.38(18) . .
C7 C12 Si1 107.78(15) . .
C11 C12 Si1 132.79(15) . .
C11 C12 C7 119.11(18) . .
C14 C13 C9 120.2(2) . .
C18 C13 C9 121.3(2) . .
C18 C13 C14 118.5(2) . .
C13 C14 H14 119.7 . .
C15 C14 C13 120.6(2) . .
C15 C14 H14 119.7 . .
C14 C15 H15 120.0 . .
C16 C15 C14 120.0(2) . .
C16 C15 H15 120.0 . .
C15 C16 H16 119.9 . .
C15 C16 C17 120.1(2) . .
C17 C16 H16 119.9 . .
C16 C17 H17 120.1 . .
C18 C17 C16 119.8(3) . .
C18 C17 H17 120.1 . .
C13 C18 H18 119.5 . .
C17 C18 C13 120.9(2) . .
C17 C18 H18 119.5 . .
C20 C19 C11 120.54(19) . .
C20 C19 C24 118.78(18) . .
C24 C19 C11 120.68(19) . .
C19 C20 H20 119.9 . .
C21 C20 C19 120.2(2) . .
C21 C20 H20 119.9 . .
C20 C21 H21 120.0 . .
C22 C21 C20 120.0(2) . .
C22 C21 H21 120.0 . .
C21 C22 H22 119.8 . .
C23 C22 C21 120.5(2) . .
C23 C22 H22 119.8 . .
C22 C23 H23 120.0 . .
C22 C23 C24 119.9(2) . .
C24 C23 H23 120.0 . .
C19 C24 H24 119.7 . .
C23 C24 C19 120.6(2) . .
C23 C24 H24 119.7 . .
C26 C25 Si2 121.24(17) . .
C26 C25 C30 117.7(2) . .
C30 C25 Si2 121.04(15) . .
C25 C26 H26 119.5 . .
C27 C26 C25 121.0(2) . .
C27 C26 H26 119.5 . .
C26 C27 H27 119.9 . .
C28 C27 C26 120.2(2) . .
C28 C27 H27 119.9 . .
C27 C28 H28 120.0 . .
C27 C28 C29 120.0(2) . .
C29 C28 H28 120.0 . .
C28 C29 H29 120.0 . .
C28 C29 C30 120.0(2) . .
C30 C29 H29 120.0 . .
C25 C30 H30 119.4 . .
C29 C30 C25 121.2(2) . .
C29 C30 H30 119.4 . .
Si2 C31 H31A 109.5 . .
Si2 C31 H31B 109.5 . .
Si2 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
H1SA C1S H1SB 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
C3S C2S C1S 121.0(2) . .
C7S C2S C1S 121.3(2) . .
C7S C2S C3S 117.7(2) . .
C2S C3S H3S 119.6 . .
C4S C3S C2S 120.8(2) . .
C4S C3S H3S 119.6 . .
C3S C4S H4S 119.8 . .
C5S C4S C3S 120.4(2) . .
C5S C4S H4S 119.8 . .
C4S C5S H5S 120.2 . .
C4S C5S C6S 119.7(2) . .
C6S C5S H5S 120.2 . .
C5S C6S H6S 120.0 . .
C5S C6S C7S 119.9(2) . .
C7S C6S H6S 120.0 . .
C2S C7S H7S 119.3 . .
C6S C7S C2S 121.5(2) . .
C6S C7S H7S 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O1 1.6100(15) .
Si1 O2 1.6169(18) 2_565
Si1 C1 1.854(2) .
Si1 C12 1.858(2) .
Si2 O1 1.6085(15) .
Si2 O2 1.6302(16) .
Si2 C25 1.858(2) .
Si2 C31 1.845(2) .
O2 Si1 1.6169(18) 2_565
C1 C2 1.393(3) .
C1 C6 1.400(3) .
C2 H2 0.9500 .
C2 C3 1.391(3) .
C3 H3 0.9500 .
C3 C4 1.380(3) .
C4 H4 0.9500 .
C4 C5 1.389(3) .
C5 H5 0.9500 .
C5 C6 1.396(3) .
C6 C7 1.498(3) .
C7 C8 1.384(3) .
C7 C12 1.418(3) .
C8 H8 0.9500 .
C8 C9 1.388(3) .
C9 C10 1.399(3) .
C9 C13 1.488(3) .
C10 H10 0.9500 .
C10 C11 1.394(3) .
C11 C12 1.401(3) .
C11 C19 1.494(3) .
C13 C14 1.398(3) .
C13 C18 1.394(3) .
C14 H14 0.9500 .
C14 C15 1.390(3) .
C15 H15 0.9500 .
C15 C16 1.381(4) .
C16 H16 0.9500 .
C16 C17 1.390(4) .
C17 H17 0.9500 .
C17 C18 1.388(3) .
C18 H18 0.9500 .
C19 C20 1.392(3) .
C19 C24 1.393(3) .
C20 H20 0.9500 .
C20 C21 1.392(3) .
C21 H21 0.9500 .
C21 C22 1.380(3) .
C22 H22 0.9500 .
C22 C23 1.371(3) .
C23 H23 0.9500 .
C23 C24 1.389(3) .
C24 H24 0.9500 .
C25 C26 1.396(3) .
C25 C30 1.397(3) .
C26 H26 0.9500 .
C26 C27 1.392(3) .
C27 H27 0.9500 .
C27 C28 1.372(4) .
C28 H28 0.9500 .
C28 C29 1.383(3) .
C29 H29 0.9500 .
C29 C30 1.384(3) .
C30 H30 0.9500 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C1S C2S 1.502(4) .
C2S C3S 1.398(3) .
C2S C7S 1.391(3) .
C3S H3S 0.9500 .
C3S C4S 1.385(4) .
C4S H4S 0.9500 .
C4S C5S 1.379(3) .
C5S H5S 0.9500 .
C5S C6S 1.381(4) .
C6S H6S 0.9500 .
C6S C7S 1.382(3) .
C7S H7S 0.9500 .
Si2A O2A 1.634(10) .
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
Si1 C1 C2 C3 -175.54(17) . .
Si1 C1 C6 C5 175.98(16) . .
Si1 C1 C6 C7 -2.4(2) . .
Si2 C25 C26 C27 -178.36(19) . .
Si2 C25 C30 C29 177.91(18) . .
O1 Si1 C1 C2 -68.0(2) . .
O1 Si1 C1 C6 115.98(15) . .
O1 Si1 C12 C7 -115.62(14) . .
O1 Si1 C12 C11 57.6(2) . .
O1 Si2 O2 Si1 23.8(2) . 2_565
O1 Si2 C25 C26 -17.2(2) . .
O1 Si2 C25 C30 165.00(17) . .
O2 Si1 C1 C2 55.8(2) 2_565 .
O2 Si1 C1 C6 -120.18(15) 2_565 .
O2 Si1 C12 C7 117.38(14) 2_565 .
O2 Si1 C12 C11 -69.4(2) 2_565 .
O2 Si2 C25 C26 -136.24(18) . .
O2 Si2 C25 C30 45.9(2) . .
C1 Si1 C12 C7 2.04(15) . .
C1 Si1 C12 C11 175.2(2) . .
C1 C2 C3 C4 0.2(3) . .
C1 C6 C7 C8 -174.44(19) . .
C1 C6 C7 C12 4.3(3) . .
C2 C1 C6 C5 -0.6(3) . .
C2 C1 C6 C7 -179.02(19) . .
C2 C3 C4 C5 0.1(3) . .
C3 C4 C5 C6 -0.5(3) . .
C4 C5 C6 C1 0.8(3) . .
C4 C5 C6 C7 179.06(19) . .
C5 C6 C7 C8 7.2(3) . .
C5 C6 C7 C12 -174.01(19) . .
C6 C1 C2 C3 0.1(3) . .
C6 C7 C8 C9 179.09(19) . .
C6 C7 C12 Si1 -3.8(2) . .
C6 C7 C12 C11 -178.09(17) . .
C7 C8 C9 C10 -1.2(3) . .
C7 C8 C9 C13 -179.61(19) . .
C8 C7 C12 Si1 175.01(16) . .
C8 C7 C12 C11 0.7(3) . .
C8 C9 C10 C11 0.8(3) . .
C8 C9 C13 C14 40.5(3) . .
C8 C9 C13 C18 -140.8(2) . .
C9 C10 C11 C12 0.3(3) . .
C9 C10 C11 C19 -177.62(19) . .
C9 C13 C14 C15 177.7(2) . .
C9 C13 C18 C17 -178.5(2) . .
C10 C9 C13 C14 -138.0(2) . .
C10 C9 C13 C18 40.8(3) . .
C10 C11 C12 Si1 -173.63(16) . .
C10 C11 C12 C7 -1.0(3) . .
C10 C11 C19 C20 45.8(3) . .
C10 C11 C19 C24 -134.7(2) . .
C11 C19 C20 C21 177.8(2) . .
C11 C19 C24 C23 -178.1(2) . .
C12 Si1 C1 C2 176.3(2) . .
C12 Si1 C1 C6 0.23(15) . .
C12 C7 C8 C9 0.4(3) . .
C12 C11 C19 C20 -132.0(2) . .
C12 C11 C19 C24 47.4(3) . .
C13 C9 C10 C11 179.27(19) . .
C13 C14 C15 C16 1.1(3) . .
C14 C13 C18 C17 0.2(3) . .
C14 C15 C16 C17 -0.3(4) . .
C15 C16 C17 C18 -0.6(4) . .
C16 C17 C18 C13 0.6(4) . .
C18 C13 C14 C15 -1.1(3) . .
C19 C11 C12 Si1 4.3(3) . .
C19 C11 C12 C7 176.86(18) . .
C19 C20 C21 C22 0.7(3) . .
C20 C19 C24 C23 1.3(3) . .
C20 C21 C22 C23 0.4(4) . .
C21 C22 C23 C24 -0.7(3) . .
C22 C23 C24 C19 -0.2(3) . .
C24 C19 C20 C21 -1.6(3) . .
C25 Si2 O2 Si1 141.13(17) . 2_565
C25 C26 C27 C28 0.6(4) . .
C26 C25 C30 C29 0.0(3) . .
C26 C27 C28 C29 -0.3(4) . .
C27 C28 C29 C30 -0.2(4) . .
C28 C29 C30 C25 0.3(4) . .
C30 C25 C26 C27 -0.5(3) . .
C31 Si2 O2 Si1 -96.84(19) . 2_565
C31 Si2 C25 C26 103.69(19) . .
C31 Si2 C25 C30 -74.1(2) . .
C1S C2S C3S C4S -178.6(2) . .
C1S C2S C7S C6S 178.4(2) . .
C2S C3S C4S C5S 0.3(4) . .
C3S C2S C7S C6S 0.0(4) . .
C3S C4S C5S C6S -0.3(4) . .
C4S C5S C6S C7S 0.2(4) . .
C5S C6S C7S C2S 0.0(4) . .
C7S C2S C3S C4S -0.1(4) . .
