#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/33/4023366.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_4023366
loop_
_publ_author_name
'Alexander O. Terent'ev'
'Maxim M. Platonov'
'Anna I. Tursina'
'Vladimir V. Chernyshev'
'Gennady I. Nikishin'
_publ_contact_author             V.V.Chernyshev
_publ_contact_author_address
;
      Department of Chemistry 
      Moscow State University
      119992 Moscow
      Russia
;
_publ_contact_author_email       vladimir@struct.chem.msu.ru
_publ_contact_author_fax         '+ 7-095-9390898'
_publ_contact_author_name        'Dr. Vladimir V. Chernyshev'
_publ_contact_author_phone       '+ 7-095-9393654'
_publ_section_title
;
 Synthesis of Cyclic Peroxides Containing the Si-gem-bisperoxide
 Fragment. 1,2,4,5,7,8-Hexaoxa-3-silonanes as a New Class of
 Peroxides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3169
_journal_page_last               3174
_journal_paper_doi               10.1021/jo7027213
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C28 H54 O6 Si'
_chemical_formula_sum            'C28 H54 O6 Si'
_chemical_formula_weight         514.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.883(3)
_cell_length_b                   12.913(3)
_cell_length_c                   12.913(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.43
_cell_measurement_theta_min      24.12
_cell_volume                     3017.1(11)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.215
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.1302
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6138
_diffrn_reflns_theta_full        69.98
_diffrn_reflns_theta_max         69.98
_diffrn_reflns_theta_min         2.44
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        18
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   4
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5624
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1946
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.12P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                2355
_reflns_number_total             5624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7027213-File005_2.cif
_cod_data_source_block           ioh1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4023366
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.3960(1) 0.4343(2) 0.3587(2) 0.0791(8) Uani 1 1 d . . .
O1 O 0.2442(2) 0.6159(3) 0.3328(3) 0.057(2) Uani 1 1 d . . .
O2 O 0.2206(2) 0.5629(3) 0.2274(3) 0.068(2) Uani 1 1 d . . .
O3 O 0.3643(2) 0.6245(3) 0.3146(4) 0.069(2) Uani 1 1 d . . .
O4 O 0.2596(2) 0.4048(3) 0.3119(4) 0.072(2) Uani 1 1 d . . .
O5 O 0.3879(2) 0.5514(3) 0.4070(4) 0.076(2) Uani 1 1 d . . .
O6 O 0.3202(2) 0.4011(3) 0.2627(4) 0.081(2) Uani 1 1 d . . .
C1 C 0.1436(2) 0.4546(3) 0.3087(4) 0.063(2) Uani 1 1 d . . .
H1A H 0.1262 0.3837 0.3062 0.076 Uiso 1 1 calc R . .
H1B H 0.1680 0.4714 0.3836 0.076 Uiso 1 1 calc R . .
C2 C 0.1990(3) 0.4621(5) 0.2451(5) 0.063(2) Uani 1 1 d . . .
C3 C 0.1745(3) 0.4173(4) 0.1319(5) 0.076(3) Uani 1 1 d . . .
H3A H 0.2108 0.4358 0.0950 0.092 Uiso 1 1 calc R . .
H3B H 0.1281 0.4496 0.0930 0.092 Uiso 1 1 calc R . .
C4 C 0.3040(3) 0.6825(4) 0.3293(5) 0.059(4) Uani 1 1 d . . .
C5 C 0.0774(3) 0.5261(5) 0.2670(5) 0.077(4) Uani 1 1 d . . .
H5A H 0.0907 0.5944 0.2976 0.093 Uiso 1 1 calc R . .
H5B H 0.0671 0.5321 0.1892 0.093 Uiso 1 1 calc R . .
C6 C 0.3211(3) 0.7367(4) 0.4381(5) 0.069(4) Uani 1 1 d . . .
H6A H 0.3276 0.6855 0.4949 0.082 Uiso 1 1 calc R . .
H6B H 0.2799 0.7808 0.4399 0.082 Uiso 1 1 calc R . .
C7 C 0.3911(3) 0.8022(4) 0.4584(4) 0.087(3) Uani 1 1 d . . .
H7A H 0.4338 0.7574 0.4844 0.105 Uiso 1 1 calc R . .
H7B H 0.3933 0.8318 0.3903 0.105 Uiso 1 1 calc R . .
C8 C 0.4136(3) 0.3536(5) 0.4805(5) 0.090(3) Uani 1 1 d . . .
H8A H 0.4127 0.2816 0.4588 0.108 Uiso 1 1 calc R . .
H8B H 0.4632 0.3684 0.5259 0.108 Uiso 1 1 calc R . .
C9 C 0.4694(3) 0.4343(5) 0.2940(5) 0.111(3) Uani 1 1 d . . .
H9A H 0.4565 0.4832 0.2345 0.133 Uiso 1 1 calc R . .
H9B H 0.5141 0.4594 0.3456 0.133 Uiso 1 1 calc R . .
C10 C 0.2834(3) 0.7514(4) 0.2293(4) 0.061(2) Uani 1 1 d . . .
H10A H 0.2789 0.7092 0.1656 0.073 Uiso 1 1 calc R . .
H10B H 0.3226 0.8014 0.2340 0.073 Uiso 1 1 calc R . .
C11 C 0.3388(3) 0.9740(5) 0.5038(5) 0.091(3) Uani 1 1 d . . .
H11A H 0.3386 1.0157 0.5662 0.109 Uiso 1 1 calc R . .
H11B H 0.2901 0.9437 0.4754 0.109 Uiso 1 1 calc R . .
C12 C -0.0602(3) 0.4049(4) 0.1135(5) 0.090(3) Uani 1 1 d . . .
H12A H -0.0282 0.4469 0.0836 0.108 Uiso 1 1 calc R . .
H12B H -0.1061 0.4425 0.1035 0.108 Uiso 1 1 calc R . .
C13 C 0.2103(3) 0.8094(4) 0.2170(5) 0.081(3) Uani 1 1 d . . .
H13A H 0.2090 0.8336 0.2875 0.097 Uiso 1 1 calc R . .
H13B H 0.1696 0.7614 0.1906 0.097 Uiso 1 1 calc R . .
C14 C 0.1642(3) 0.2997(4) 0.1257(5) 0.105(3) Uani 1 1 d . . .
H14A H 0.2124 0.2668 0.1434 0.126 Uiso 1 1 calc R . .
H14B H 0.1400 0.2782 0.1791 0.126 Uiso 1 1 calc R . .
C15 C 0.3556(3) 1.0431(5) 0.4175(6) 0.126(4) Uani 1 1 d . . .
H15A H 0.3725 0.9999 0.3679 0.151 Uiso 1 1 calc R . .
H15B H 0.3957 1.0897 0.4523 0.151 Uiso 1 1 calc R . .
C16 C 0.0077(3) 0.4918(4) 0.2923(5) 0.100(3) Uani 1 1 d . . .
H16A H -0.0291 0.5462 0.2716 0.120 Uiso 1 1 calc R . .
H16B H 0.0183 0.4812 0.3696 0.120 Uiso 1 1 calc R . .
C17 C 0.0375(3) 0.2942(5) -0.0198(5) 0.092(3) Uani 1 1 d . . .
H17A H 0.0342 0.3689 -0.0151 0.110 Uiso 1 1 calc R . .
H17B H 0.0162 0.2749 -0.0949 0.110 Uiso 1 1 calc R . .
C18 C 0.1991(4) 0.9024(5) 0.1397(5) 0.111(3) Uani 1 1 d . . .
H18A H 0.2114 0.8812 0.0748 0.133 Uiso 1 1 calc R . .
H18B H 0.1473 0.9213 0.1186 0.133 Uiso 1 1 calc R . .
C19 C -0.0237(3) 0.3921(4) 0.2338(5) 0.085(3) Uani 1 1 d . . .
H19A H 0.0159 0.3419 0.2441 0.102 Uiso 1 1 calc R . .
H19B H -0.0598 0.3641 0.2667 0.102 Uiso 1 1 calc R . .
C20 C 0.1185(3) 0.2633(4) 0.0145(5) 0.097(3) Uani 1 1 d . . .
H20A H 0.1412 0.2899 -0.0386 0.116 Uiso 1 1 calc R . .
H20B H 0.1213 0.1883 0.0127 0.116 Uiso 1 1 calc R . .
C21 C 0.3960(3) 0.8881(5) 0.5383(6) 0.110(3) Uani 1 1 d . . .
H21A H 0.4448 0.9189 0.5539 0.132 Uiso 1 1 calc R . .
H21B H 0.3914 0.8583 0.6050 0.132 Uiso 1 1 calc R . .
C22 C 0.3610(4) 0.3667(5) 0.5475(5) 0.122(4) Uani 1 1 d . . .
H22A H 0.3748 0.3208 0.6084 0.183 Uiso 1 1 calc R . .
H22B H 0.3117 0.3507 0.5043 0.183 Uiso 1 1 calc R . .
H22C H 0.3628 0.4369 0.5724 0.183 Uiso 1 1 calc R . .
C23 C -0.0084(4) 0.2460(5) 0.0462(5) 0.098(3) Uani 1 1 d . . .
H23A H -0.0235 0.1775 0.0175 0.118 Uiso 1 1 calc R . .
H23B H 0.0229 0.2373 0.1197 0.118 Uiso 1 1 calc R . .
C24 C 0.2429(4) 0.9939(6) 0.1840(6) 0.135(4) Uani 1 1 d . . .
H24A H 0.2356 1.0451 0.1270 0.161 Uiso 1 1 calc R . .
H24B H 0.2947 0.9746 0.2048 0.161 Uiso 1 1 calc R . .
C25 C 0.2260(4) 1.0446(4) 0.2814(6) 0.118(3) Uani 1 1 d . . .
H25A H 0.1836 1.0899 0.2555 0.142 Uiso 1 1 calc R . .
H25B H 0.2126 0.9910 0.3249 0.142 Uiso 1 1 calc R . .
C26 C 0.2899(4) 1.1074(5) 0.3531(6) 0.139(3) Uani 1 1 d . . .
H26A H 0.2716 1.1477 0.4032 0.167 Uiso 1 1 calc R . .
H26B H 0.3071 1.1556 0.3079 0.167 Uiso 1 1 calc R . .
C27 C -0.0767(3) 0.3052(5) 0.0500(5) 0.116(3) Uani 1 1 d . . .
H27A H -0.1066 0.2613 0.0819 0.139 Uiso 1 1 calc R . .
H27B H -0.1057 0.3210 -0.0234 0.139 Uiso 1 1 calc R . .
C28 C 0.4857(4) 0.3358(6) 0.2525(7) 0.201(8) Uani 1 1 d . . .
H28A H 0.5260 0.3441 0.2218 0.302 Uiso 1 1 calc R . .
H28B H 0.4429 0.3116 0.1980 0.302 Uiso 1 1 calc R . .
H28C H 0.4991 0.2864 0.3104 0.302 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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
O5 Si1 O6 111.3(2) . . ?
O5 Si1 C8 102.1(3) . . ?
O5 Si1 C9 109.8(3) . . ?
O6 Si1 C8 113.5(3) . . ?
O6 Si1 C9 105.4(3) . . ?
C8 Si1 C9 114.8(3) . . ?
O2 O1 C4 106.4(4) . . ?
O1 O2 C2 107.8(4) . . ?
O5 O3 C4 107.2(4) . . ?
O6 O4 C2 110.3(4) . . ?
Si1 O5 O3 108.4(3) . . ?
Si1 O6 O4 106.4(4) . . ?
C2 C1 C5 113.3(4) . . ?
O2 C2 O4 111.1(5) . . ?
O2 C2 C1 115.4(5) . . ?
O2 C2 C3 102.7(5) . . ?
O4 C2 C1 101.5(5) . . ?
O4 C2 C3 110.8(5) . . ?
C1 C2 C3 115.7(5) . . ?
C2 C3 C14 115.4(5) . . ?
O1 C4 O3 110.9(4) . . ?
O1 C4 C6 102.0(5) . . ?
O1 C4 C10 111.4(5) . . ?
O3 C4 C6 113.6(5) . . ?
O3 C4 C10 102.4(5) . . ?
C6 C4 C10 116.7(4) . . ?
C1 C5 C16 115.1(5) . . ?
C4 C6 C7 111.0(5) . . ?
C6 C7 C21 114.1(5) . . ?
Si1 C8 C22 116.2(4) . . ?
Si1 C9 C28 116.3(5) . . ?
C4 C10 C13 112.1(5) . . ?
C15 C11 C21 111.1(5) . . ?
C19 C12 C27 115.2(5) . . ?
C10 C13 C18 113.6(5) . . ?
C3 C14 C20 112.6(5) . . ?
C11 C15 C26 114.1(5) . . ?
C5 C16 C19 112.3(5) . . ?
C20 C17 C23 114.8(5) . . ?
C13 C18 C24 114.8(6) . . ?
C12 C19 C16 114.4(5) . . ?
C14 C20 C17 116.5(5) . . ?
C7 C21 C11 116.0(6) . . ?
C17 C23 C27 116.2(5) . . ?
C18 C24 C25 116.1(6) . . ?
C24 C25 C26 114.3(6) . . ?
C15 C26 C25 114.8(5) . . ?
C12 C27 C23 113.8(5) . . ?
C5 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
C5 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C2 C3 H3A 108.4 . . ?
C14 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
C14 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C16 C5 H5A 108.5 . . ?
C1 C5 H5A 108.5 . . ?
C16 C5 H5B 108.5 . . ?
C1 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C4 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C4 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C21 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C21 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C22 C8 H8A 108.2 . . ?
Si1 C8 H8A 108.2 . . ?
C22 C8 H8B 108.2 . . ?
Si1 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
C28 C9 H9A 108.2 . . ?
Si1 C9 H9A 108.2 . . ?
C28 C9 H9B 108.2 . . ?
Si1 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C4 C10 H10A 109.2 . . ?
C13 C10 H10A 109.2 . . ?
C4 C10 H10B 109.2 . . ?
C13 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C21 C11 H11A 109.4 . . ?
C15 C11 H11A 109.4 . . ?
C21 C11 H11B 109.4 . . ?
C15 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C19 C12 H12A 108.5 . . ?
C27 C12 H12A 108.5 . . ?
C19 C12 H12B 108.5 . . ?
C27 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C10 C13 H13A 108.9 . . ?
C18 C13 H13A 108.9 . . ?
C10 C13 H13B 108.9 . . ?
C18 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C20 C14 H14A 109.1 . . ?
C3 C14 H14A 109.1 . . ?
C20 C14 H14B 109.1 . . ?
C3 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C11 C15 H15A 108.7 . . ?
C26 C15 H15A 108.7 . . ?
C11 C15 H15B 108.7 . . ?
C26 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C5 C16 H16A 109.1 . . ?
C19 C16 H16A 109.1 . . ?
C5 C16 H16B 109.1 . . ?
C19 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C23 C17 H17A 108.6 . . ?
C20 C17 H17A 108.6 . . ?
C23 C17 H17B 108.6 . . ?
C20 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C24 C18 H18A 108.6 . . ?
C13 C18 H18A 108.6 . . ?
C24 C18 H18B 108.6 . . ?
C13 C18 H18B 108.6 . . ?
H18A C18 H18B 107.5 . . ?
C12 C19 H19A 108.7 . . ?
C16 C19 H19A 108.7 . . ?
C12 C19 H19B 108.7 . . ?
C16 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C17 C20 H20A 108.2 . . ?
C14 C20 H20A 108.2 . . ?
C17 C20 H20B 108.2 . . ?
C14 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C7 C21 H21A 108.3 . . ?
C11 C21 H21A 108.3 . . ?
C7 C21 H21B 108.3 . . ?
C11 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C8 C22 H22A 109.5 . . ?
C8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C23 H23A 108.2 . . ?
C17 C23 H23A 108.2 . . ?
C27 C23 H23B 108.3 . . ?
C17 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
C18 C24 H24A 108.2 . . ?
C25 C24 H24A 108.2 . . ?
C18 C24 H24B 108.2 . . ?
C25 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 108.5 . . ?
C15 C26 H26A 108.5 . . ?
C25 C26 H26B 108.6 . . ?
C15 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C23 C27 H27A 108.8 . . ?
C12 C27 H27A 108.8 . . ?
C23 C27 H27B 108.8 . . ?
C12 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C9 C28 H28A 109.5 . . ?
C9 C28 H28B 109.4 . . ?
H28A C28 H28B 109.5 . . ?
C9 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 O5 1.659(5) . ?
Si1 O6 1.660(5) . ?
Si1 C8 1.836(7) . ?
Si1 C9 1.811(6) . ?
O1 O2 1.474(5) . ?
O1 C4 1.430(7) . ?
O2 C2 1.402(7) . ?
O3 O5 1.486(6) . ?
O3 C4 1.420(7) . ?
O4 O6 1.460(6) . ?
O4 C2 1.427(8) . ?
C1 C2 1.507(7) . ?
C1 C5 1.523(7) . ?
C2 C3 1.516(9) . ?
C3 C14 1.530(7) . ?
C4 C6 1.519(8) . ?
C4 C10 1.524(8) . ?
C5 C16 1.510(8) . ?
C6 C7 1.527(8) . ?
C7 C21 1.500(9) . ?
C8 C22 1.502(9) . ?
C9 C28 1.447(10) . ?
C10 C13 1.538(8) . ?
C11 C15 1.530(9) . ?
C11 C21 1.523(9) . ?
C12 C19 1.518(9) . ?
C12 C27 1.510(8) . ?
C13 C18 1.537(8) . ?
C14 C20 1.523(9) . ?
C15 C26 1.526(9) . ?
C16 C19 1.524(8) . ?
C17 C20 1.519(8) . ?
C17 C23 1.512(9) . ?
C18 C24 1.462(9) . ?
C23 C27 1.512(10) . ?
C24 C25 1.530(10) . ?
C25 C26 1.527(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9699 . ?
C9 H9B 0.9703 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9699 . ?
C28 H28A 0.9597 . ?
C28 H28B 0.9603 . ?
C28 H28C 0.9598 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658664
