#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/34/4023415.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_4023415
loop_
_publ_author_name
'Tomohiro Taniguchi'
'Taka-aki Fukuba'
'Shuhei Nakatsuka'
'Shuichi Hayase'
'Motoi Kawatsura'
'Hidemitsu Uno'
'Toshiyuki Itoh'
_publ_contact_author_email       uno@dpc.ehime-u.ac.jp
_publ_contact_author_fax         +81-89-927-9670
_publ_contact_author_name        'Prof Hidemitsu Uno'
_publ_contact_author_phone       +81-89-927-9660
_publ_section_title
;
 Linker-Oriented Design of Binaphthol Derivatives for Optical
 Resolution Using Lipase-Catalyzed Reaction
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3875
_journal_page_last               3884
_journal_paper_doi               10.1021/jo800351h
_journal_volume                  73
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C28 H30 O2 '
_chemical_formula_sum            'C28 H30 O2'
_chemical_formula_weight         398.54
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_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_date             2007-02-21
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.076(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.195(6)
_cell_length_b                   8.387(5)
_cell_length_c                   13.540(9)
_cell_measurement_reflns_used    4250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1100.6(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8.1'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury-8 (2x 2 bin mode)'
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11705
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.036(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2660
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0530
_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)+(0.0609P)²+0.1419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                2174
_reflns_number_total             2660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800351h-File002.cif
_cod_data_source_block           '__BuBinaphthol_(R)-12'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C28 H30 O2 '
_cod_database_code               4023415
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
O1 O 0.2371(2) 0.0980(3) 0.45482(16) 0.0325(5) Uani 1 1 d . . .
O2 O 0.5224(2) 0.4108(3) 0.53069(16) 0.0330(5) Uani 1 1 d . . .
C1 C 0.2564(3) 0.3554(4) 0.3794(2) 0.0263(6) Uani 1 1 d . . .
C2 C 0.1871(3) 0.2477(3) 0.4229(2) 0.0282(7) Uani 1 1 d . . .
C3 C 0.0582(3) 0.2843(4) 0.4345(2) 0.0313(7) Uani 1 1 d . . .
H3 H 0.0135 0.2082 0.4650 0.038 Uiso 1 1 calc R . .
C4 C -0.0034(3) 0.4272(4) 0.4028(2) 0.0310(7) Uani 1 1 d . . .
H4 H -0.0909 0.4495 0.4108 0.037 Uiso 1 1 calc R . .
C5 C 0.0623(3) 0.5436(4) 0.3576(2) 0.0290(7) Uani 1 1 d . . .
C6 C 0.0011(3) 0.6927(4) 0.3234(2) 0.0322(7) Uani 1 1 d . . .
H6 H -0.0874 0.7149 0.3297 0.039 Uiso 1 1 calc R . .
C7 C 0.0639(3) 0.8068(4) 0.2817(2) 0.0320(7) Uani 1 1 d . . .
C8 C 0.1962(3) 0.7713(4) 0.2735(2) 0.0327(7) Uani 1 1 d . . .
H8 H 0.2428 0.8496 0.2463 0.039 Uiso 1 1 calc R . .
C9 C 0.2587(3) 0.6260(4) 0.3041(2) 0.0310(7) Uani 1 1 d . . .
H9 H 0.3466 0.6050 0.2963 0.037 Uiso 1 1 calc R . .
C10 C 0.1936(3) 0.5076(4) 0.3470(2) 0.0266(6) Uani 1 1 d . . .
C11 C -0.0049(4) 0.9634(4) 0.2427(3) 0.0375(8) Uani 1 1 d . . .
H11A H 0.0630 1.0503 0.2679 0.045 Uiso 1 1 calc R . .
H11B H -0.0808 0.9806 0.2728 0.045 Uiso 1 1 calc R . .
C12 C -0.0631(3) 0.9738(4) 0.1248(3) 0.0370(8) Uani 1 1 d . . .
H12A H 0.0120 0.9526 0.0945 0.044 Uiso 1 1 calc R . .
H12B H -0.1337 0.8896 0.0998 0.044 Uiso 1 1 calc R . .
C13 C -0.1277(3) 1.1344(4) 0.0859(3) 0.0408(8) Uani 1 1 d . . .
H13A H -0.2014 1.1571 0.1173 0.049 Uiso 1 1 calc R . .
H13B H -0.0566 1.2185 0.1091 0.049 Uiso 1 1 calc R . .
C14 C -0.1879(5) 1.1409(6) -0.0307(3) 0.0628(12) Uani 1 1 d . . .
H14A H -0.1137 1.1307 -0.0622 0.094 Uiso 1 1 calc R . .
H14B H -0.2355 1.2429 -0.0513 0.094 Uiso 1 1 calc R . .
H14C H -0.2537 1.0532 -0.0546 0.094 Uiso 1 1 calc R . .
C15 C 0.3897(3) 0.3077(3) 0.3635(2) 0.0256(6) Uani 1 1 d . . .
C16 C 0.5135(3) 0.3290(4) 0.4400(2) 0.0279(7) Uani 1 1 d . . .
C17 C 0.6395(3) 0.2705(4) 0.4311(2) 0.0307(7) Uani 1 1 d . . .
H17 H 0.7231 0.2853 0.4861 0.037 Uiso 1 1 calc R . .
C18 C 0.6396(3) 0.1919(4) 0.3423(2) 0.0317(7) Uani 1 1 d . . .
H18 H 0.7235 0.1490 0.3372 0.038 Uiso 1 1 calc R . .
C19 C 0.5163(3) 0.1737(4) 0.2575(2) 0.0293(7) Uani 1 1 d . . .
C20 C 0.5167(3) 0.1035(4) 0.1623(2) 0.0341(7) Uani 1 1 d . . .
H20 H 0.6010 0.0641 0.1558 0.041 Uiso 1 1 calc R . .
C21 C 0.3981(4) 0.0908(4) 0.0789(2) 0.0365(8) Uani 1 1 d . . .
C22 C 0.2739(3) 0.1489(4) 0.0913(2) 0.0352(7) Uani 1 1 d . . .
H22 H 0.1912 0.1407 0.0347 0.042 Uiso 1 1 calc R . .
C23 C 0.2688(3) 0.2168(4) 0.1820(2) 0.0325(7) Uani 1 1 d . . .
H23 H 0.1833 0.2544 0.1873 0.039 Uiso 1 1 calc R . .
C24 C 0.3906(3) 0.2312(4) 0.2683(2) 0.0286(6) Uani 1 1 d . . .
C25 C 0.3996(4) 0.0243(4) -0.0245(3) 0.0420(8) Uani 1 1 d . . .
H25A H 0.3182 -0.0454 -0.0526 0.050 Uiso 1 1 calc R . .
H25B H 0.4832 -0.0419 -0.0137 0.050 Uiso 1 1 calc R . .
C26 C 0.3978(4) 0.1551(4) -0.1041(2) 0.0360(7) Uani 1 1 d . . .
H26A H 0.3165 0.2243 -0.1123 0.043 Uiso 1 1 calc R . .
H26B H 0.4814 0.2219 -0.0772 0.043 Uiso 1 1 calc R . .
C27 C 0.3929(3) 0.0891(4) -0.2100(2) 0.0361(8) Uani 1 1 d . . .
H27A H 0.3076 0.0257 -0.2382 0.043 Uiso 1 1 calc R . .
H27B H 0.4725 0.0169 -0.2015 0.043 Uiso 1 1 calc R . .
C28 C 0.3964(4) 0.2204(5) -0.2872(3) 0.0427(8) Uani 1 1 d . . .
H28A H 0.3177 0.2920 -0.2960 0.064 Uiso 1 1 calc R . .
H28B H 0.3914 0.1724 -0.3543 0.064 Uiso 1 1 calc R . .
H28C H 0.4825 0.2809 -0.2609 0.064 Uiso 1 1 calc R . .
H1 H 0.327(4) 0.077(5) 0.444(3) 0.049(10) Uiso 1 1 d . . .
H2 H 0.445(6) 0.463(8) 0.536(4) 0.11(2) Uiso 1 1 d . . .
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'
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
C2 O1 H1 113(2) . . ?
C16 O2 H2 119(4) . . ?
C2 C1 C10 118.2(3) . . ?
C2 C1 C15 119.5(3) . . ?
C10 C1 C15 122.3(3) . . ?
O1 C2 C1 122.8(3) . . ?
O1 C2 C3 115.7(3) . . ?
C1 C2 C3 121.5(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C10 119.3(3) . . ?
C6 C5 C4 122.0(3) . . ?
C10 C5 C4 118.7(3) . . ?
C7 C6 C5 122.7(3) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 117.6(3) . . ?
C6 C7 C11 121.9(3) . . ?
C8 C7 C11 120.5(3) . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C5 118.0(3) . . ?
C9 C10 C1 121.8(3) . . ?
C5 C10 C1 120.2(3) . . ?
C7 C11 C12 113.9(3) . . ?
C7 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C7 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 C11 113.6(3) . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 112.7(3) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C24 118.2(3) . . ?
C16 C15 C1 121.4(2) . . ?
C24 C15 C1 120.4(2) . . ?
C15 C16 O2 121.6(3) . . ?
C15 C16 C17 122.5(3) . . ?
O2 C16 C17 115.8(3) . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C24 119.5(3) . . ?
C20 C19 C18 121.8(3) . . ?
C24 C19 C18 118.7(3) . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 117.8(3) . . ?
C20 C21 C25 121.9(3) . . ?
C22 C21 C25 120.3(3) . . ?
C23 C22 C21 122.3(3) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 118.2(3) . . ?
C19 C24 C15 120.0(3) . . ?
C23 C24 C15 121.7(3) . . ?
C21 C25 C26 112.7(3) . . ?
C21 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C21 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C25 113.0(3) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 112.5(3) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 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
O1 C2 1.373(4) . ?
O1 H1 0.98(4) . ?
O2 C16 1.385(4) . ?
O2 H2 0.92(6) . ?
C1 C2 1.386(4) . ?
C1 C10 1.435(4) . ?
C1 C15 1.495(4) . ?
C2 C3 1.405(4) . ?
C3 C4 1.359(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(4) . ?
C5 C10 1.423(4) . ?
C6 C7 1.368(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.418(4) . ?
C7 C11 1.505(4) . ?
C8 C9 1.378(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.416(4) . ?
C9 H9 0.9500 . ?
C11 C12 1.524(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.520(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.508(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.374(4) . ?
C15 C24 1.442(4) . ?
C16 C17 1.414(4) . ?
C17 C18 1.372(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.423(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.418(4) . ?
C19 C24 1.419(4) . ?
C20 C21 1.379(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.414(5) . ?
C21 C25 1.511(4) . ?
C22 C23 1.370(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.422(4) . ?
C23 H23 0.9500 . ?
C25 C26 1.534(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.523(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.527(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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
C10 C1 C2 O1 178.9(2) . . . . ?
C15 C1 C2 O1 1.5(4) . . . . ?
C10 C1 C2 C3 0.6(4) . . . . ?
C15 C1 C2 C3 -176.8(3) . . . . ?
O1 C2 C3 C4 -178.1(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 C6 179.7(3) . . . . ?
C3 C4 C5 C10 -0.3(4) . . . . ?
C10 C5 C6 C7 -1.2(4) . . . . ?
C4 C5 C6 C7 178.8(3) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C5 C6 C7 C11 178.2(3) . . . . ?
C6 C7 C8 C9 1.5(4) . . . . ?
C11 C7 C8 C9 -176.9(3) . . . . ?
C7 C8 C9 C10 -1.3(5) . . . . ?
C8 C9 C10 C5 -0.1(4) . . . . ?
C8 C9 C10 C1 179.9(3) . . . . ?
C6 C5 C10 C9 1.3(4) . . . . ?
C4 C5 C10 C9 -178.6(3) . . . . ?
C6 C5 C10 C1 -178.7(3) . . . . ?
C4 C5 C10 C1 1.3(4) . . . . ?
C2 C1 C10 C9 178.5(3) . . . . ?
C15 C1 C10 C9 -4.1(4) . . . . ?
C2 C1 C10 C5 -1.4(4) . . . . ?
C15 C1 C10 C5 175.9(3) . . . . ?
C6 C7 C11 C12 -103.4(4) . . . . ?
C8 C7 C11 C12 75.0(4) . . . . ?
C7 C11 C12 C13 -177.8(3) . . . . ?
C11 C12 C13 C14 -178.5(3) . . . . ?
C2 C1 C15 C16 -88.3(4) . . . . ?
C10 C1 C15 C16 94.4(3) . . . . ?
C2 C1 C15 C24 88.9(3) . . . . ?
C10 C1 C15 C24 -88.4(4) . . . . ?
C24 C15 C16 O2 175.6(3) . . . . ?
C1 C15 C16 O2 -7.1(4) . . . . ?
C24 C15 C16 C17 -3.9(4) . . . . ?
C1 C15 C16 C17 173.4(3) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
O2 C16 C17 C18 -178.2(3) . . . . ?
C16 C17 C18 C19 2.4(5) . . . . ?
C17 C18 C19 C20 175.2(3) . . . . ?
C17 C18 C19 C24 -3.2(4) . . . . ?
C24 C19 C20 C21 0.7(4) . . . . ?
C18 C19 C20 C21 -177.7(3) . . . . ?
C19 C20 C21 C22 -0.7(5) . . . . ?
C19 C20 C21 C25 176.6(3) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C25 C21 C22 C23 -177.0(3) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C20 C19 C24 C23 -0.3(4) . . . . ?
C18 C19 C24 C23 178.1(3) . . . . ?
C20 C19 C24 C15 -177.9(3) . . . . ?
C18 C19 C24 C15 0.5(4) . . . . ?
C22 C23 C24 C19 0.0(5) . . . . ?
C22 C23 C24 C15 177.5(3) . . . . ?
C16 C15 C24 C19 2.9(4) . . . . ?
C1 C15 C24 C19 -174.4(3) . . . . ?
C16 C15 C24 C23 -174.5(3) . . . . ?
C1 C15 C24 C23 8.1(4) . . . . ?
C20 C21 C25 C26 -99.7(4) . . . . ?
C22 C21 C25 C26 77.5(4) . . . . ?
C21 C25 C26 C27 -177.5(3) . . . . ?
C25 C26 C27 C28 -177.9(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21118069
