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#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/53/4025353.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_4025353
loop_
_publ_author_name
'Marko Weimar'
'Gerd Dürner'
'Jan W. Bats'
'Michael W. Göbel'
_publ_section_title
;
 Enantioselective Synthesis of (+)-Estrone Exploiting a Hydrogen
 Bond-Promoted Diels-Alder Reaction
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2718
_journal_page_last               2721
_journal_paper_doi               10.1021/jo100053j
_journal_volume                  75
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C35 H38 O3 Si'
_chemical_formula_sum            'C35 H38 O3 Si'
_chemical_formula_weight         534.74
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.822(3)
_cell_length_b                   8.970(4)
_cell_length_c                   17.061(5)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1498.0(9)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19160
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         221
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       thin_plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          1.2
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(15)
_refine_ls_extinction_coef       0.0034(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5481
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.05P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                3703
_reflns_number_total             5481
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo100053j_si_002.cif
_cod_data_source_block           ent-5
_cod_original_cell_volume        1497.9(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4025353
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 0.22938(9) 0.36017(10) 0.37685(5) 0.0256(2) Uani 1 1 d . . .
O3 O -0.3052(3) 1.0456(3) 0.17981(15) 0.0535(7) Uani 1 1 d . . .
O17 O 0.5016(2) 0.5902(3) 0.21197(12) 0.0422(7) Uani 1 1 d . . .
O16 O 0.3170(2) 0.4576(2) 0.31384(11) 0.0252(5) Uani 1 1 d . . .
C27 C -0.2277(3) 0.5089(4) 0.34346(19) 0.0385(9) Uani 1 1 d . . .
H27A H -0.3212 0.5360 0.3347 0.046 Uiso 1 1 calc R . .
C10 C 0.0172(3) 0.7833(4) 0.11390(18) 0.0323(9) Uani 1 1 d . . .
C9 C 0.1282(4) 0.6893(4) 0.08726(17) 0.0310(9) Uani 1 1 d . . .
C17 C 0.3997(3) 0.5218(4) 0.18640(18) 0.0283(8) Uani 1 1 d . . .
C24 C 0.0468(3) 0.4206(4) 0.36431(16) 0.0280(8) Uani 1 1 d . . .
C7 C -0.0442(3) 0.4772(4) 0.08395(18) 0.0366(9) Uani 1 1 d . . .
H7A H -0.0669 0.3805 0.0581 0.044 Uiso 1 1 calc R . .
H7B H -0.0456 0.4632 0.1414 0.044 Uiso 1 1 calc R . .
C25 C 0.0040(3) 0.5364(4) 0.31271(17) 0.0308(8) Uani 1 1 d . . .
H25A H 0.0697 0.5868 0.2846 0.037 Uiso 1 1 calc R . .
C11 C 0.2528(4) 0.7390(4) 0.07823(18) 0.0374(9) Uani 1 1 d . . .
H11A H 0.2746 0.8410 0.0875 0.045 Uiso 1 1 calc R . .
C14 C 0.2122(3) 0.4206(4) 0.10114(17) 0.0318(9) Uani 1 1 d . . .
H14A H 0.2085 0.3245 0.0713 0.038 Uiso 1 1 calc R . .
C29 C -0.0536(3) 0.3574(5) 0.40785(19) 0.0403(9) Uani 1 1 d . . .
H29A H -0.0276 0.2826 0.4456 0.048 Uiso 1 1 calc R . .
C30 C 0.2522(3) 0.1588(4) 0.35260(17) 0.0276(8) Uani 1 1 d . . .
C33 C 0.3051(4) -0.1435(5) 0.32049(19) 0.0454(10) Uani 1 1 d . . .
H33A H 0.3229 -0.2453 0.3099 0.054 Uiso 1 1 calc R . .
C16 C 0.2987(3) 0.4512(4) 0.23410(16) 0.0226(7) Uani 1 1 d . . .
C15 C 0.2005(3) 0.3888(3) 0.18686(17) 0.0272(8) Uani 1 1 d . . .
H15A H 0.1296 0.3297 0.2055 0.033 Uiso 1 1 calc R . .
C31 C 0.3673(4) 0.1151(4) 0.31482(18) 0.0365(9) Uani 1 1 d . . .
H31A H 0.4295 0.1891 0.3001 0.044 Uiso 1 1 calc R . .
C3 C -0.1943(4) 0.9641(5) 0.16046(19) 0.0394(9) Uani 1 1 d . . .
C5 C -0.1202(4) 0.7398(4) 0.09770(18) 0.0339(9) Uani 1 1 d . . .
C1 C 0.0429(4) 0.9159(4) 0.15537(19) 0.0370(9) Uani 1 1 d . . .
H1A H 0.1352 0.9442 0.1684 0.044 Uiso 1 1 calc R . .
C8 C 0.0983(3) 0.5256(4) 0.06514(18) 0.0338(9) Uani 1 1 d . . .
H8A H 0.1002 0.5187 0.0067 0.041 Uiso 1 1 calc R . .
C35 C 0.1658(4) 0.0453(4) 0.37363(19) 0.0393(9) Uani 1 1 d . . .
H35A H 0.0868 0.0705 0.3994 0.047 Uiso 1 1 calc R . .
C2 C -0.0584(4) 1.0070(4) 0.17810(19) 0.0409(10) Uani 1 1 d . . .
H2A H -0.0369 1.0975 0.2053 0.049 Uiso 1 1 calc R . .
C23 C 0.2774(4) 0.5676(4) 0.4997(2) 0.0502(11) Uani 1 1 d . . .
H23A H 0.3210 0.5901 0.5521 0.075 Uiso 1 1 calc R . .
H23B H 0.1781 0.5770 0.5003 0.075 Uiso 1 1 calc R . .
H23C H 0.3102 0.6377 0.4614 0.075 Uiso 1 1 calc R . .
C21 C 0.4691(4) 0.3990(6) 0.4741(2) 0.0654(15) Uani 1 1 d . . .
H21A H 0.5137 0.4229 0.5260 0.098 Uiso 1 1 calc R . .
H21B H 0.4985 0.4702 0.4353 0.098 Uiso 1 1 calc R . .
H21C H 0.4943 0.2978 0.4592 0.098 Uiso 1 1 calc R . .
C26 C -0.1311(4) 0.5784(4) 0.30199(19) 0.0401(10) Uani 1 1 d . . .
H26A H -0.1578 0.6556 0.2658 0.048 Uiso 1 1 calc R . .
C13 C 0.3594(3) 0.4890(4) 0.10061(17) 0.0325(9) Uani 1 1 d . . .
C20 C 0.3132(3) 0.4086(4) 0.47672(17) 0.0304(8) Uani 1 1 d . . .
C6 C -0.1503(4) 0.5925(4) 0.0559(2) 0.0401(10) Uani 1 1 d . . .
H6A H -0.2423 0.5571 0.0669 0.048 Uiso 1 1 calc R . .
H6B H -0.1494 0.6065 -0.0016 0.048 Uiso 1 1 calc R . .
C22 C 0.2696(5) 0.3011(5) 0.5387(2) 0.0704(15) Uani 1 1 d . . .
H22A H 0.3143 0.3285 0.5902 0.106 Uiso 1 1 calc R . .
H22B H 0.2961 0.1995 0.5254 0.106 Uiso 1 1 calc R . .
H22C H 0.1703 0.3060 0.5406 0.106 Uiso 1 1 calc R . .
C32 C 0.3926(4) -0.0338(5) 0.29842(19) 0.0431(9) Uani 1 1 d . . .
H32A H 0.4706 -0.0601 0.2719 0.052 Uiso 1 1 calc R . .
C34 C 0.1916(4) -0.1041(4) 0.3581(2) 0.0481(11) Uani 1 1 d . . .
H34A H 0.1308 -0.1790 0.3734 0.058 Uiso 1 1 calc R . .
C4 C -0.2235(4) 0.8301(4) 0.12185(19) 0.0365(9) Uani 1 1 d . . .
H4A H -0.3159 0.7997 0.1118 0.044 Uiso 1 1 calc R . .
C19 C -0.2784(4) 1.1818(5) 0.2223(3) 0.0674(14) Uani 1 1 d . . .
H19A H -0.2310 1.1595 0.2738 0.101 Uiso 1 1 calc R . .
H19B H -0.3649 1.2323 0.2296 0.101 Uiso 1 1 calc R . .
H19C H -0.2210 1.2466 0.1926 0.101 Uiso 1 1 calc R . .
C18 C 0.4582(4) 0.3733(5) 0.0714(2) 0.0524(11) Uani 1 1 d . . .
H18A H 0.5495 0.4172 0.0712 0.079 Uiso 1 1 calc R . .
H18B H 0.4263 0.3423 0.0179 0.079 Uiso 1 1 calc R . .
H18C H 0.4619 0.2864 0.1063 0.079 Uiso 1 1 calc R . .
C12 C 0.3593(4) 0.6334(5) 0.05321(19) 0.0445(10) Uani 1 1 d . . .
H12A H 0.4504 0.6809 0.0610 0.053 Uiso 1 1 calc R . .
H12B H 0.3409 0.6105 -0.0034 0.053 Uiso 1 1 calc R . .
C28 C -0.1882(4) 0.4000(4) 0.3978(2) 0.0474(11) Uani 1 1 d . . .
H28A H -0.2539 0.3546 0.4280 0.057 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'
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
_geom_angle_publ_flag
O16 Si1 C24 108.27(13) . . ?
O16 Si1 C30 106.51(14) . . ?
C24 Si1 C30 112.73(15) . . ?
O16 Si1 C20 104.53(13) . . ?
C24 Si1 C20 112.38(14) . . ?
C30 Si1 C20 111.82(14) . . ?
C3 O3 C19 117.3(3) . . ?
C16 O16 Si1 125.96(19) . . ?
C26 C27 C28 119.8(3) . . ?
C1 C10 C5 117.7(3) . . ?
C1 C10 C9 122.3(3) . . ?
C5 C10 C9 120.0(3) . . ?
C11 C9 C10 123.8(3) . . ?
C11 C9 C8 116.9(3) . . ?
C10 C9 C8 119.3(3) . . ?
O17 C17 C16 125.8(3) . . ?
O17 C17 C13 125.7(3) . . ?
C16 C17 C13 108.4(3) . . ?
C29 C24 C25 116.4(3) . . ?
C29 C24 Si1 122.1(2) . . ?
C25 C24 Si1 121.4(2) . . ?
C6 C7 C8 111.0(3) . . ?
C26 C25 C24 121.4(3) . . ?
C9 C11 C12 119.6(3) . . ?
C15 C14 C8 113.0(3) . . ?
C15 C14 C13 102.9(2) . . ?
C8 C14 C13 113.3(3) . . ?
C28 C29 C24 122.2(3) . . ?
C35 C30 C31 116.5(3) . . ?
C35 C30 Si1 124.2(3) . . ?
C31 C30 Si1 119.2(3) . . ?
C34 C33 C32 119.4(4) . . ?
C15 C16 O16 130.9(3) . . ?
C15 C16 C17 109.5(3) . . ?
O16 C16 C17 119.6(2) . . ?
C16 C15 C14 113.6(3) . . ?
C32 C31 C30 121.7(4) . . ?
O3 C3 C4 116.0(3) . . ?
O3 C3 C2 124.2(4) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C5 C10 119.5(3) . . ?
C4 C5 C6 121.9(3) . . ?
C10 C5 C6 118.6(3) . . ?
C2 C1 C10 123.2(3) . . ?
C7 C8 C9 112.3(3) . . ?
C7 C8 C14 112.8(3) . . ?
C9 C8 C14 111.5(3) . . ?
C30 C35 C34 122.0(4) . . ?
C1 C2 C3 118.6(3) . . ?
C25 C26 C27 120.3(3) . . ?
C17 C13 C12 109.6(3) . . ?
C17 C13 C18 108.9(3) . . ?
C12 C13 C18 112.0(3) . . ?
C17 C13 C14 103.8(2) . . ?
C12 C13 C14 111.9(3) . . ?
C18 C13 C14 110.2(3) . . ?
C22 C20 C23 109.3(3) . . ?
C22 C20 C21 108.9(3) . . ?
C23 C20 C21 108.1(3) . . ?
C22 C20 Si1 110.9(2) . . ?
C23 C20 Si1 110.8(2) . . ?
C21 C20 Si1 108.8(2) . . ?
C7 C6 C5 110.1(3) . . ?
C33 C32 C31 120.2(4) . . ?
C33 C34 C35 120.1(4) . . ?
C5 C4 C3 121.3(3) . . ?
C11 C12 C13 110.8(3) . . ?
C29 C28 C27 119.7(3) . . ?
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 O16 1.677(2) . ?
Si1 C24 1.869(3) . ?
Si1 C30 1.871(4) . ?
Si1 C20 1.881(3) . ?
O3 C3 1.374(4) . ?
O3 C19 1.433(5) . ?
O17 C17 1.223(3) . ?
O16 C16 1.359(3) . ?
C27 C26 1.379(5) . ?
C27 C28 1.380(5) . ?
C10 C1 1.397(5) . ?
C10 C5 1.409(5) . ?
C10 C9 1.479(5) . ?
C9 C11 1.323(4) . ?
C9 C8 1.538(5) . ?
C17 C16 1.477(4) . ?
C17 C13 1.513(4) . ?
C24 C29 1.402(4) . ?
C24 C25 1.403(4) . ?
C7 C6 1.517(5) . ?
C7 C8 1.525(4) . ?
C25 C26 1.377(4) . ?
C11 C12 1.500(5) . ?
C14 C15 1.504(4) . ?
C14 C8 1.549(4) . ?
C14 C13 1.571(4) . ?
C29 C28 1.374(5) . ?
C30 C35 1.391(5) . ?
C30 C31 1.402(4) . ?
C33 C34 1.377(5) . ?
C33 C32 1.379(5) . ?
C16 C15 1.328(4) . ?
C31 C32 1.392(5) . ?
C3 C4 1.389(5) . ?
C3 C2 1.398(5) . ?
C5 C4 1.387(5) . ?
C5 C6 1.519(5) . ?
C1 C2 1.368(5) . ?
C35 C34 1.394(5) . ?
C23 C20 1.528(5) . ?
C21 C20 1.538(5) . ?
C13 C12 1.527(5) . ?
C13 C18 1.532(5) . ?
C20 C22 1.519(5) . ?
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
C24 Si1 O16 C16 -64.3(3) . . . . ?
C30 Si1 O16 C16 57.2(3) . . . . ?
C20 Si1 O16 C16 175.7(2) . . . . ?
C1 C10 C9 C11 -21.2(5) . . . . ?
C5 C10 C9 C11 158.9(3) . . . . ?
C1 C10 C9 C8 161.5(3) . . . . ?
C5 C10 C9 C8 -18.5(4) . . . . ?
O16 Si1 C24 C29 178.8(3) . . . . ?
C30 Si1 C24 C29 61.2(3) . . . . ?
C20 Si1 C24 C29 -66.3(3) . . . . ?
O16 Si1 C24 C25 -3.8(3) . . . . ?
C30 Si1 C24 C25 -121.3(3) . . . . ?
C20 Si1 C24 C25 111.2(3) . . . . ?
C29 C24 C25 C26 -4.1(4) . . . . ?
Si1 C24 C25 C26 178.3(3) . . . . ?
C10 C9 C11 C12 178.2(3) . . . . ?
C8 C9 C11 C12 -4.4(4) . . . . ?
C25 C24 C29 C28 3.5(5) . . . . ?
Si1 C24 C29 C28 -178.9(3) . . . . ?
O16 Si1 C30 C35 -159.6(2) . . . . ?
C24 Si1 C30 C35 -41.0(3) . . . . ?
C20 Si1 C30 C35 86.8(3) . . . . ?
O16 Si1 C30 C31 24.3(3) . . . . ?
C24 Si1 C30 C31 142.9(2) . . . . ?
C20 Si1 C30 C31 -89.3(3) . . . . ?
Si1 O16 C16 C15 11.0(5) . . . . ?
Si1 O16 C16 C17 -168.7(2) . . . . ?
O17 C17 C16 C15 179.1(3) . . . . ?
C13 C17 C16 C15 -3.5(4) . . . . ?
O17 C17 C16 O16 -1.1(5) . . . . ?
C13 C17 C16 O16 176.3(3) . . . . ?
O16 C16 C15 C14 174.4(3) . . . . ?
C17 C16 C15 C14 -5.9(4) . . . . ?
C8 C14 C15 C16 -110.2(3) . . . . ?
C13 C14 C15 C16 12.3(4) . . . . ?
C35 C30 C31 C32 0.8(4) . . . . ?
Si1 C30 C31 C32 177.2(2) . . . . ?
C19 O3 C3 C4 177.7(3) . . . . ?
C19 O3 C3 C2 -1.4(5) . . . . ?
C1 C10 C5 C4 1.1(4) . . . . ?
C9 C10 C5 C4 -178.9(3) . . . . ?
C1 C10 C5 C6 -177.2(3) . . . . ?
C9 C10 C5 C6 2.7(4) . . . . ?
C5 C10 C1 C2 -2.5(5) . . . . ?
C9 C10 C1 C2 177.6(3) . . . . ?
C6 C7 C8 C9 46.2(3) . . . . ?
C6 C7 C8 C14 173.3(3) . . . . ?
C11 C9 C8 C7 175.5(3) . . . . ?
C10 C9 C8 C7 -7.0(4) . . . . ?
C11 C9 C8 C14 47.7(4) . . . . ?
C10 C9 C8 C14 -134.8(3) . . . . ?
C15 C14 C8 C7 -49.1(4) . . . . ?
C13 C14 C8 C7 -165.6(2) . . . . ?
C15 C14 C8 C9 78.4(3) . . . . ?
C13 C14 C8 C9 -38.1(3) . . . . ?
C31 C30 C35 C34 -0.1(5) . . . . ?
Si1 C30 C35 C34 -176.3(3) . . . . ?
C10 C1 C2 C3 1.4(5) . . . . ?
O3 C3 C2 C1 -179.8(3) . . . . ?
C4 C3 C2 C1 1.1(5) . . . . ?
C24 C25 C26 C27 1.4(5) . . . . ?
C28 C27 C26 C25 2.0(5) . . . . ?
O17 C17 C13 C12 -52.3(4) . . . . ?
C16 C17 C13 C12 130.3(3) . . . . ?
O17 C17 C13 C18 70.6(4) . . . . ?
C16 C17 C13 C18 -106.8(3) . . . . ?
O17 C17 C13 C14 -172.0(3) . . . . ?
C16 C17 C13 C14 10.6(3) . . . . ?
C15 C14 C13 C17 -13.1(3) . . . . ?
C8 C14 C13 C17 109.2(3) . . . . ?
C15 C14 C13 C12 -131.2(3) . . . . ?
C8 C14 C13 C12 -8.9(4) . . . . ?
C15 C14 C13 C18 103.4(3) . . . . ?
C8 C14 C13 C18 -134.3(3) . . . . ?
O16 Si1 C20 C22 -165.9(3) . . . . ?
C24 Si1 C20 C22 76.9(3) . . . . ?
C30 Si1 C20 C22 -51.0(3) . . . . ?
O16 Si1 C20 C23 72.6(3) . . . . ?
C24 Si1 C20 C23 -44.6(3) . . . . ?
C30 Si1 C20 C23 -172.5(2) . . . . ?
O16 Si1 C20 C21 -46.1(3) . . . . ?
C24 Si1 C20 C21 -163.3(3) . . . . ?
C30 Si1 C20 C21 68.7(3) . . . . ?
C8 C7 C6 C5 -61.5(4) . . . . ?
C4 C5 C6 C7 -141.4(3) . . . . ?
C10 C5 C6 C7 36.9(4) . . . . ?
C34 C33 C32 C31 0.7(5) . . . . ?
C30 C31 C32 C33 -1.1(5) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C30 C35 C34 C33 -0.3(5) . . . . ?
C10 C5 C4 C3 1.2(5) . . . . ?
C6 C5 C4 C3 179.5(3) . . . . ?
O3 C3 C4 C5 178.5(3) . . . . ?
C2 C3 C4 C5 -2.4(5) . . . . ?
C9 C11 C12 C13 -46.2(4) . . . . ?
C17 C13 C12 C11 -64.1(4) . . . . ?
C18 C13 C12 C11 174.9(3) . . . . ?
C14 C13 C12 C11 50.5(4) . . . . ?
C24 C29 C28 C27 -0.3(6) . . . . ?
C26 C27 C28 C29 -2.5(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659173
2 PubChem 139091464
