#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/55/7005530.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_7005530
loop_
_publ_author_name
'Hua, Guoxiong'
'Li, Yang'
'Slawin, Alexandra M. Z.'
'Woollins, J. Derek'
_publ_section_title
;
 Stereoselective synthesis of olefins by a reductive coupling reaction.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1477
_journal_page_last               1480
_journal_paper_doi               10.1039/b702818k
_journal_year                    2007
_chemical_formula_moiety         'C30 H28 O4'
_chemical_formula_sum            'C30 H28 O4'
_chemical_formula_weight         452.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.312(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5954(12)
_cell_length_b                   15.3661(19)
_cell_length_c                   16.1322(19)
_cell_measurement_reflns_used    9114
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.83
_cell_volume                     2374.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    PLATON
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12943
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.26
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_correction_T_min  0.9755
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0545P)²+1.0636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                3531
_reflns_number_total             4207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702818k.txt
_cod_data_source_block           p21n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7005530
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O32 O 1.45622(14) 0.07044(8) 0.24591(7) 0.0254(3) Uani 1 1 d . . .
O5 O 1.44161(14) 0.41351(9) 0.92108(8) 0.0283(3) Uani 1 1 d . . .
O12 O 1.93457(14) 0.43208(9) 0.42157(8) 0.0305(3) Uani 1 1 d . . .
O25 O 0.98095(14) 0.08535(9) 0.75507(9) 0.0331(4) Uani 1 1 d . . .
C21 C 1.40188(18) 0.22678(12) 0.56131(10) 0.0193(4) Uani 1 1 d . . .
C22 C 1.29009(19) 0.18791(11) 0.61057(11) 0.0202(4) Uani 1 1 d . . .
C29 C 1.41181(18) 0.19030(12) 0.47576(11) 0.0200(4) Uani 1 1 d . . .
C1 C 1.49008(18) 0.28873(12) 0.59371(11) 0.0191(4) Uani 1 1 d . . .
C14 C 1.71077(19) 0.26972(12) 0.51696(11) 0.0206(4) Uani 1 1 d . . .
H14 H 1.7034 0.2086 0.5241 0.025 Uiso 1 1 calc R . .
C10 C 1.62646(19) 0.41357(12) 0.53950(11) 0.0225(4) Uani 1 1 d . . .
H10 H 1.5619 0.4520 0.5629 0.027 Uiso 1 1 calc R . .
C33 C 1.44059(18) 0.20408(12) 0.32730(11) 0.0207(4) Uani 1 1 d . . .
H33 H 1.4503 0.2402 0.2802 0.025 Uiso 1 1 calc R . .
C12 C 1.83206(19) 0.39206(12) 0.46341(10) 0.0226(4) Uani 1 1 d . . .
C27 C 1.15260(19) 0.18439(12) 0.57875(11) 0.0222(4) Uani 1 1 d . . .
H27 H 1.1306 0.2053 0.5241 0.027 Uiso 1 1 calc R . .
C6 C 1.57101(19) 0.35008(12) 0.81838(11) 0.0214(4) Uani 1 1 d . . .
H6 H 1.6470 0.3452 0.8586 0.026 Uiso 1 1 calc R . .
C31 C 1.42554(18) 0.06214(12) 0.38823(11) 0.0209(4) Uani 1 1 d . . .
H31 H 1.4256 0.0006 0.3829 0.025 Uiso 1 1 calc R . .
C25 C 1.0771(2) 0.11931(12) 0.70411(12) 0.0246(4) Uani 1 1 d . . .
C11 C 1.7343(2) 0.44736(12) 0.49636(11) 0.0250(4) Uani 1 1 d . . .
H11 H 1.7418 0.5085 0.4891 0.030 Uiso 1 1 calc R . .
C4 C 1.33528(19) 0.39504(12) 0.78077(11) 0.0223(4) Uani 1 1 d . . .
H4 H 1.2498 0.4207 0.7950 0.027 Uiso 1 1 calc R . .
C35 C 1.4689(2) 0.12182(13) 0.17256(11) 0.0253(4) Uani 1 1 d . . .
H35A H 1.3808 0.1523 0.1590 0.038 Uiso 1 1 calc R . .
H35B H 1.4906 0.0838 0.1262 0.038 Uiso 1 1 calc R . .
H35C H 1.5440 0.1645 0.1823 0.038 Uiso 1 1 calc R . .
C23 C 1.3191(2) 0.15338(13) 0.69008(11) 0.0245(4) Uani 1 1 d . . .
H23 H 1.4127 0.1532 0.7128 0.029 Uiso 1 1 calc R . .
C32 C 1.44108(18) 0.11408(12) 0.31863(11) 0.0204(4) Uani 1 1 d . . .
C30 C 1.41000(18) 0.09967(12) 0.46494(11) 0.0193(4) Uani 1 1 d . . .
H30 H 1.3978 0.0632 0.5115 0.023 Uiso 1 1 calc R . .
C13 C 1.82140(19) 0.30272(12) 0.47445(11) 0.0223(4) Uani 1 1 d . . .
H13 H 1.8887 0.2646 0.4533 0.027 Uiso 1 1 calc R . .
C34 C 1.42589(18) 0.24133(12) 0.40506(11) 0.0202(4) Uani 1 1 d . . .
H34 H 1.4254 0.3029 0.4101 0.024 Uiso 1 1 calc R . .
C7 C 1.58412(19) 0.32089(12) 0.73842(11) 0.0214(4) Uani 1 1 d . . .
H7 H 1.6704 0.2964 0.7240 0.026 Uiso 1 1 calc R . .
C5 C 1.44501(19) 0.38687(12) 0.83976(11) 0.0206(4) Uani 1 1 d . . .
C2 C 1.47430(18) 0.32629(11) 0.67795(11) 0.0191(4) Uani 1 1 d . . .
C24 C 1.2146(2) 0.11945(13) 0.73627(11) 0.0262(4) Uani 1 1 d . . .
H24 H 1.2369 0.0962 0.7900 0.031 Uiso 1 1 calc R . .
C9 C 1.61052(18) 0.32366(12) 0.54933(10) 0.0192(4) Uani 1 1 d . . .
C26 C 1.04595(19) 0.15116(12) 0.62444(12) 0.0244(4) Uani 1 1 d . . .
H26 H 0.9526 0.1502 0.6014 0.029 Uiso 1 1 calc R . .
C8 C 1.3163(2) 0.45401(13) 0.94514(12) 0.0282(5) Uani 1 1 d . . .
H8A H 1.2949 0.5042 0.9092 0.042 Uiso 1 1 calc R . .
H8B H 1.3287 0.4734 1.0030 0.042 Uiso 1 1 calc R . .
H8C H 1.2392 0.4122 0.9398 0.042 Uiso 1 1 calc R . .
C15 C 2.0439(2) 0.37881(15) 0.39331(13) 0.0350(5) Uani 1 1 d . . .
H15A H 2.0950 0.3520 0.4411 0.053 Uiso 1 1 calc R . .
H15B H 2.1079 0.4146 0.3626 0.053 Uiso 1 1 calc R . .
H15C H 2.0039 0.3331 0.3568 0.053 Uiso 1 1 calc R . .
C3 C 1.35113(19) 0.36540(12) 0.70047(11) 0.0224(4) Uani 1 1 d . . .
H3 H 1.2761 0.3720 0.6599 0.027 Uiso 1 1 calc R . .
C28 C 0.8434(2) 0.07148(15) 0.72028(15) 0.0394(6) Uani 1 1 d . . .
H28A H 0.7995 0.1277 0.7067 0.059 Uiso 1 1 calc R . .
H28B H 0.7885 0.0407 0.7605 0.059 Uiso 1 1 calc R . .
H28C H 0.8471 0.0365 0.6697 0.059 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'
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
C32 O32 C35 117.19(14) . . ?
C5 O5 C8 117.10(14) . . ?
C12 O12 C15 117.52(15) . . ?
C25 O25 C28 117.49(16) . . ?
C1 C21 C22 121.70(16) . . ?
C1 C21 C29 123.06(16) . . ?
C22 C21 C29 115.20(15) . . ?
C27 C22 C23 117.27(17) . . ?
C27 C22 C21 120.95(16) . . ?
C23 C22 C21 121.78(16) . . ?
C34 C29 C30 117.16(16) . . ?
C34 C29 C21 123.82(16) . . ?
C30 C29 C21 119.01(15) . . ?
C21 C1 C2 121.86(16) . . ?
C21 C1 C9 123.33(16) . . ?
C2 C1 C9 114.80(15) . . ?
C13 C14 C9 122.02(17) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
C11 C10 C9 121.20(17) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C32 C33 C34 120.03(16) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
O12 C12 C13 124.54(17) . . ?
O12 C12 C11 115.62(17) . . ?
C13 C12 C11 119.83(17) . . ?
C22 C27 C26 122.02(17) . . ?
C22 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C7 C6 C5 119.36(17) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C30 C31 C32 120.35(17) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
O25 C25 C24 115.67(17) . . ?
O25 C25 C26 124.79(18) . . ?
C24 C25 C26 119.54(17) . . ?
C10 C11 C12 120.22(17) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C5 C4 C3 119.44(16) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
O32 C35 H35A 109.5 . . ?
O32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C23 C22 121.52(17) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
O32 C32 C33 125.16(16) . . ?
O32 C32 C31 115.64(16) . . ?
C33 C32 C31 119.20(16) . . ?
C31 C30 C29 121.63(16) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C12 C13 C14 119.15(17) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C33 C34 C29 121.60(17) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?
C6 C7 C2 121.89(17) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
O5 C5 C4 124.73(16) . . ?
O5 C5 C6 115.12(16) . . ?
C4 C5 C6 120.15(16) . . ?
C3 C2 C7 117.45(16) . . ?
C3 C2 C1 122.47(16) . . ?
C7 C2 C1 120.06(16) . . ?
C23 C24 C25 120.08(17) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C14 C9 C10 117.52(17) . . ?
C14 C9 C1 122.38(16) . . ?
C10 C9 C1 120.10(16) . . ?
C25 C26 C27 119.52(17) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
O5 C8 H8A 109.5 . . ?
O5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O12 C15 H15A 109.5 . . ?
O12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C3 C2 121.66(17) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
O25 C28 H28A 109.5 . . ?
O25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O25 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
O32 C32 1.366(2) . ?
O32 C35 1.434(2) . ?
O5 C5 1.376(2) . ?
O5 C8 1.428(2) . ?
O12 C12 1.370(2) . ?
O12 C15 1.426(2) . ?
O25 C25 1.374(2) . ?
O25 C28 1.420(3) . ?
C21 C1 1.358(3) . ?
C21 C22 1.496(2) . ?
C21 C29 1.498(2) . ?
C22 C27 1.389(3) . ?
C22 C23 1.401(3) . ?
C29 C34 1.397(2) . ?
C29 C30 1.404(3) . ?
C1 C2 1.492(2) . ?
C1 C9 1.494(2) . ?
C14 C13 1.392(3) . ?
C14 C9 1.394(3) . ?
C14 H14 0.9500 . ?
C10 C11 1.381(3) . ?
C10 C9 1.400(3) . ?
C10 H10 0.9500 . ?
C33 C32 1.390(3) . ?
C33 C34 1.393(3) . ?
C33 H33 0.9500 . ?
C12 C13 1.389(3) . ?
C12 C11 1.394(3) . ?
C27 C26 1.392(3) . ?
C27 H27 0.9500 . ?
C6 C7 1.378(3) . ?
C6 C5 1.396(3) . ?
C6 H6 0.9500 . ?
C31 C30 1.381(3) . ?
C31 C32 1.393(3) . ?
C31 H31 0.9500 . ?
C25 C24 1.389(3) . ?
C25 C26 1.392(3) . ?
C11 H11 0.9500 . ?
C4 C5 1.384(3) . ?
C4 C3 1.390(3) . ?
C4 H4 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C30 H30 0.9500 . ?
C13 H13 0.9500 . ?
C34 H34 0.9500 . ?
C7 C2 1.397(3) . ?
C7 H7 0.9500 . ?
C2 C3 1.393(3) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C3 H3 0.9500 . ?
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
C1 C21 C22 C27 128.77(19) . . . . ?
C29 C21 C22 C27 -53.2(2) . . . . ?
C1 C21 C22 C23 -51.5(3) . . . . ?
C29 C21 C22 C23 126.52(18) . . . . ?
C1 C21 C29 C34 -47.5(3) . . . . ?
C22 C21 C29 C34 134.51(18) . . . . ?
C1 C21 C29 C30 131.09(19) . . . . ?
C22 C21 C29 C30 -46.9(2) . . . . ?
C22 C21 C1 C2 -4.5(3) . . . . ?
C29 C21 C1 C2 177.62(16) . . . . ?
C22 C21 C1 C9 174.59(16) . . . . ?
C29 C21 C1 C9 -3.3(3) . . . . ?
C15 O12 C12 C13 -5.3(3) . . . . ?
C15 O12 C12 C11 174.48(16) . . . . ?
C23 C22 C27 C26 2.4(3) . . . . ?
C21 C22 C27 C26 -177.84(16) . . . . ?
C28 O25 C25 C24 -170.49(17) . . . . ?
C28 O25 C25 C26 8.5(3) . . . . ?
C9 C10 C11 C12 -1.7(3) . . . . ?
O12 C12 C11 C10 179.84(16) . . . . ?
C13 C12 C11 C10 -0.4(3) . . . . ?
C27 C22 C23 C24 -1.9(3) . . . . ?
C21 C22 C23 C24 178.35(17) . . . . ?
C35 O32 C32 C33 -1.7(3) . . . . ?
C35 O32 C32 C31 178.45(15) . . . . ?
C34 C33 C32 O32 -179.27(16) . . . . ?
C34 C33 C32 C31 0.6(3) . . . . ?
C30 C31 C32 O32 179.76(16) . . . . ?
C30 C31 C32 C33 -0.1(3) . . . . ?
C32 C31 C30 C29 -1.2(3) . . . . ?
C34 C29 C30 C31 1.8(3) . . . . ?
C21 C29 C30 C31 -176.84(16) . . . . ?
O12 C12 C13 C14 -178.85(16) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C9 C14 C13 C12 -0.4(3) . . . . ?
C32 C33 C34 C29 0.2(3) . . . . ?
C30 C29 C34 C33 -1.4(3) . . . . ?
C21 C29 C34 C33 177.26(17) . . . . ?
C5 C6 C7 C2 -0.6(3) . . . . ?
C8 O5 C5 C4 -1.3(3) . . . . ?
C8 O5 C5 C6 178.11(16) . . . . ?
C3 C4 C5 O5 -179.82(17) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C7 C6 C5 O5 179.55(16) . . . . ?
C7 C6 C5 C4 -1.0(3) . . . . ?
C6 C7 C2 C3 2.2(3) . . . . ?
C6 C7 C2 C1 -176.07(17) . . . . ?
C21 C1 C2 C3 -56.1(3) . . . . ?
C9 C1 C2 C3 124.73(18) . . . . ?
C21 C1 C2 C7 122.1(2) . . . . ?
C9 C1 C2 C7 -57.0(2) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
O25 C25 C24 C23 -179.17(16) . . . . ?
C26 C25 C24 C23 1.8(3) . . . . ?
C13 C14 C9 C10 -1.6(2) . . . . ?
C13 C14 C9 C1 178.89(16) . . . . ?
C11 C10 C9 C14 2.6(2) . . . . ?
C11 C10 C9 C1 -177.85(16) . . . . ?
C21 C1 C9 C14 -52.8(2) . . . . ?
C2 C1 C9 C14 126.41(18) . . . . ?
C21 C1 C9 C10 127.72(19) . . . . ?
C2 C1 C9 C10 -53.1(2) . . . . ?
O25 C25 C26 C27 179.75(17) . . . . ?
C24 C25 C26 C27 -1.3(3) . . . . ?
C22 C27 C26 C25 -0.8(3) . . . . ?
C5 C4 C3 C2 1.0(3) . . . . ?
C7 C2 C3 C4 -2.5(3) . . . . ?
C1 C2 C3 C4 175.81(17) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 23183
