#------------------------------------------------------------------------------
#$Date: 2017-10-13 10:42:48 +0200 (vie 13 de oct de 2017) $
#$Revision: 201978 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/93/2229310.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229310
loop_
_publ_author_name
'Yang, Xiao-Hui'
'Zhou, Yong-Hong'
'Zhang, Meng'
'Hu, Li-Hong'
_publ_section_title
;
 3-Hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
;
_journal_coeditor_code           ZS2081
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o492
_journal_paper_doi               10.1107/S1600536811002698
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H32 O7'
_chemical_formula_moiety         'C25 H32 O7'
_chemical_formula_sum            'C25 H32 O7'
_chemical_formula_weight         444.51
_chemical_name_common
;
4-[Bis(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)methyl]-
2,6-dimethoxyphenol
;
_chemical_name_systematic
;
3-Hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)(2-hydroxy-4,4-dimethyl-6-
oxocyclohex-1-en-1-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.82(3)
_cell_angle_beta                 109.04(3)
_cell_angle_gamma                104.16(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1620(18)
_cell_length_b                   10.979(2)
_cell_length_c                   13.120(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     1157.0(6)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4515
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.9728
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North et al., 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0589
_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)+(0.10P)²+0.180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                2652
_reflns_number_total             4230
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zs2081.cif
_cod_data_source_block           I
_cod_database_code               2229310
_cod_database_fobs_code          2229310
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3616(3) 0.2008(3) 0.8305(2) 0.0423(7) Uani d . 1 . .
H H1A 0.4668 0.2361 0.8339 0.051 Uiso calc R 1 . .
O O1 0.1583(3) 0.0314(2) 0.98624(19) 0.0696(7) Uani d . 1 . .
H H1B 0.2420 0.0296 1.0380 0.084 Uiso d R 1 . .
C C2 0.3382(3) 0.1413(3) 0.9100(2) 0.0454(7) Uani d . 1 . .
O O2 -0.0996(3) 0.0423(2) 0.82596(19) 0.0702(7) Uani d . 1 . .
O O3 0.4598(3) 0.1312(2) 0.99870(18) 0.0603(6) Uani d . 1 . .
C C3 0.1799(4) 0.0880(3) 0.9058(2) 0.0486(7) Uani d . 1 . .
O O4 0.1863(2) 0.1972(2) 0.42127(16) 0.0618(6) Uani d . 1 . .
C C4 0.0503(3) 0.0955(3) 0.8216(2) 0.0490(7) Uani d . 1 . .
O O5 0.0426(2) 0.4150(2) 0.69521(17) 0.0542(6) Uani d . 1 . .
H H5B 0.1400 0.4341 0.7342 0.081 Uiso calc R 1 . .
C C5 0.0728(3) 0.1532(3) 0.7405(2) 0.0464(7) Uani d . 1 . .
H H5A -0.0172 0.1550 0.6823 0.056 Uiso calc R 1 . .
O O6 0.3409(2) 0.49561(19) 0.84537(16) 0.0516(5) Uani d . 1 . .
C C6 0.2298(3) 0.2087(2) 0.7456(2) 0.0383(6) Uani d . 1 . .
O O7 0.4945(2) 0.3343(2) 0.55456(17) 0.0652(7) Uani d . 1 . .
H H7D 0.3958 0.2967 0.5204 0.098 Uiso calc R 1 . .
C C7 0.6237(4) 0.1861(4) 1.0097(3) 0.0652(9) Uani d . 1 . .
H H7A 0.6968 0.1721 1.0744 0.098 Uiso calc R 1 . .
H H7B 0.6486 0.2787 1.0189 0.098 Uiso calc R 1 . .
H H7C 0.6362 0.1447 0.9433 0.098 Uiso calc R 1 . .
C C8 -0.2392(4) 0.0506(4) 0.7457(3) 0.0733(10) Uani d . 1 . .
H H8A -0.3340 0.0092 0.7586 0.110 Uiso calc R 1 . .
H H8B -0.2507 0.0070 0.6715 0.110 Uiso calc R 1 . .
H H8C -0.2284 0.1412 0.7521 0.110 Uiso calc R 1 . .
C C9 0.2629(3) 0.2702(2) 0.6556(2) 0.0363(6) Uani d . 1 . .
H H9A 0.2940 0.2056 0.6123 0.044 Uiso calc R 1 . .
C C10 0.1132(3) 0.2811(3) 0.5686(2) 0.0378(6) Uani d . 1 . .
C C11 0.0111(3) 0.3455(3) 0.5945(2) 0.0401(6) Uani d . 1 . .
C C12 -0.1474(3) 0.3377(3) 0.5066(3) 0.0500(7) Uani d . 1 . .
H H12A -0.1317 0.4185 0.4855 0.060 Uiso calc R 1 . .
H H12B -0.2283 0.3320 0.5398 0.060 Uiso calc R 1 . .
C C13 -0.2147(3) 0.2233(3) 0.4010(2) 0.0475(7) Uani d . 1 . .
C C14 -0.0754(3) 0.2221(3) 0.3619(2) 0.0578(8) Uani d . 1 . .
H H14A -0.1097 0.1414 0.3020 0.069 Uiso calc R 1 . .
H H14B -0.0545 0.2947 0.3306 0.069 Uiso calc R 1 . .
C C15 0.0812(3) 0.2323(3) 0.4535(2) 0.0461(7) Uani d . 1 . .
C C16 -0.3548(4) 0.2419(4) 0.3101(3) 0.0692(10) Uani d . 1 . .
H H16A -0.4423 0.2417 0.3352 0.104 Uiso calc R 1 . .
H H16B -0.3937 0.1715 0.2420 0.104 Uiso calc R 1 . .
H H16C -0.3166 0.3241 0.2961 0.104 Uiso calc R 1 . .
C C17 -0.2806(4) 0.0945(3) 0.4246(3) 0.0622(9) Uani d . 1 . .
H H17A -0.1942 0.0812 0.4818 0.093 Uiso calc R 1 . .
H H17B -0.3222 0.0231 0.3568 0.093 Uiso calc R 1 . .
H H17C -0.3670 0.0981 0.4500 0.093 Uiso calc R 1 . .
C C18 0.4135(3) 0.3933(3) 0.7051(2) 0.0374(6) Uani d . 1 . .
C C19 0.5225(3) 0.4114(3) 0.6525(2) 0.0460(7) Uani d . 1 . .
C C20 0.6797(3) 0.5237(3) 0.7034(3) 0.0550(8) Uani d . 1 . .
H H20A 0.6617 0.5971 0.6760 0.066 Uiso calc R 1 . .
H H20B 0.7593 0.4981 0.6785 0.066 Uiso calc R 1 . .
C C21 0.7493(3) 0.5682(3) 0.8309(2) 0.0505(7) Uani d . 1 . .
C C22 0.6138(3) 0.5941(3) 0.8669(2) 0.0510(7) Uani d . 1 . .
H H22A 0.6463 0.6024 0.9467 0.061 Uiso calc R 1 . .
H H22B 0.6044 0.6775 0.8566 0.061 Uiso calc R 1 . .
C C23 0.4487(3) 0.4906(3) 0.8044(2) 0.0402(6) Uani d . 1 . .
C C24 0.8977(4) 0.6928(4) 0.8753(3) 0.0769(11) Uani d . 1 . .
H H24A 0.8658 0.7605 0.8463 0.115 Uiso calc R 1 . .
H H24B 0.9806 0.6748 0.8513 0.115 Uiso calc R 1 . .
H H24C 0.9400 0.7214 0.9562 0.115 Uiso calc R 1 . .
C C25 0.8023(4) 0.4613(4) 0.8764(3) 0.0732(10) Uani d . 1 . .
H H25A 0.7096 0.3828 0.8496 0.110 Uiso calc R 1 . .
H H25B 0.8466 0.4903 0.9573 0.110 Uiso calc R 1 . .
H H25C 0.8841 0.4436 0.8510 0.110 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 120.5(3) ?
C2 C1 H1A . . 119.7 ?
C6 C1 H1A . . 119.7 ?
C3 O1 H1B . . 118.7 ?
O3 C2 C1 . . 125.3(3) ?
O3 C2 C3 . . 114.6(2) ?
C1 C2 C3 . . 120.2(3) ?
C4 O2 C8 . . 118.6(2) ?
C2 O3 C7 . . 117.5(2) ?
O1 C3 C4 . . 121.2(3) ?
O1 C3 C2 . . 119.7(3) ?
C4 C3 C2 . . 119.1(2) ?
C3 C4 O2 . . 114.6(2) ?
C3 C4 C5 . . 121.0(3) ?
O2 C4 C5 . . 124.4(3) ?
C11 O5 H5B . . 109.5 ?
C4 C5 C6 . . 120.1(3) ?
C4 C5 H5A . . 119.9 ?
C6 C5 H5A . . 119.9 ?
C1 C6 C5 . . 119.0(2) ?
C1 C6 C9 . . 118.1(2) ?
C5 C6 C9 . . 122.7(2) ?
C19 O7 H7D . . 109.5 ?
O3 C7 H7A . . 109.5 ?
O3 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
O3 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
O2 C8 H8A . . 109.5 ?
O2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
O2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C18 . . 115.0(2) ?
C10 C9 C6 . . 114.9(2) ?
C18 C9 C6 . . 113.0(2) ?
C10 C9 H9A . . 104.0 ?
C18 C9 H9A . . 104.0 ?
C6 C9 H9A . . 104.0 ?
C11 C10 C15 . . 116.8(2) ?
C11 C10 C9 . . 124.4(2) ?
C15 C10 C9 . . 118.6(2) ?
O5 C11 C10 . . 123.4(2) ?
O5 C11 C12 . . 114.6(2) ?
C10 C11 C12 . . 122.0(2) ?
C11 C12 C13 . . 114.9(2) ?
C11 C12 H12A . . 108.5 ?
C13 C12 H12A . . 108.5 ?
C11 C12 H12B . . 108.5 ?
C13 C12 H12B . . 108.5 ?
H12A C12 H12B . . 107.5 ?
C12 C13 C14 . . 107.1(2) ?
C12 C13 C17 . . 110.7(2) ?
C14 C13 C17 . . 111.1(3) ?
C12 C13 C16 . . 109.6(3) ?
C14 C13 C16 . . 110.1(2) ?
C17 C13 C16 . . 108.3(2) ?
C15 C14 C13 . . 114.1(2) ?
C15 C14 H14A . . 108.7 ?
C13 C14 H14A . . 108.7 ?
C15 C14 H14B . . 108.7 ?
C13 C14 H14B . . 108.7 ?
H14A C14 H14B . . 107.6 ?
O4 C15 C10 . . 121.5(3) ?
O4 C15 C14 . . 116.4(2) ?
C10 C15 C14 . . 122.1(2) ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C13 C17 H17A . . 109.5 ?
C13 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C13 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C19 C18 C23 . . 117.7(2) ?
C19 C18 C9 . . 119.8(2) ?
C23 C18 C9 . . 122.5(2) ?
O7 C19 C18 . . 122.9(3) ?
O7 C19 C20 . . 115.3(2) ?
C18 C19 C20 . . 121.8(3) ?
C19 C20 C21 . . 113.5(2) ?
C19 C20 H20A . . 108.9 ?
C21 C20 H20A . . 108.9 ?
C19 C20 H20B . . 108.9 ?
C21 C20 H20B . . 108.9 ?
H20A C20 H20B . . 107.7 ?
C20 C21 C25 . . 109.9(3) ?
C20 C21 C24 . . 109.9(3) ?
C25 C21 C24 . . 108.8(3) ?
C20 C21 C22 . . 107.2(2) ?
C25 C21 C22 . . 110.2(3) ?
C24 C21 C22 . . 110.8(3) ?
C23 C22 C21 . . 115.0(2) ?
C23 C22 H22A . . 108.5 ?
C21 C22 H22A . . 108.5 ?
C23 C22 H22B . . 108.5 ?
C21 C22 H22B . . 108.5 ?
H22A C22 H22B . . 107.5 ?
O6 C23 C18 . . 121.5(2) ?
O6 C23 C22 . . 116.7(2) ?
C18 C23 C22 . . 121.8(2) ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C21 C25 H25A . . 109.5 ?
C21 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C21 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.376(4) ?
C1 C6 . 1.384(4) ?
C1 H1A . 0.9300 ?
O1 C3 . 1.365(3) ?
O1 H1B . 0.8500 ?
C2 O3 . 1.368(3) ?
C2 C3 . 1.403(4) ?
O2 C4 . 1.379(3) ?
O2 C8 . 1.402(4) ?
O3 C7 . 1.422(4) ?
C3 C4 . 1.365(4) ?
O4 C15 . 1.280(3) ?
C4 C5 . 1.381(4) ?
O5 C11 . 1.295(3) ?
O5 H5B . 0.8200 ?
C5 C6 . 1.392(4) ?
C5 H5A . 0.9300 ?
O6 C23 . 1.276(3) ?
C6 C9 . 1.542(3) ?
O7 C19 . 1.305(3) ?
O7 H7D . 0.8200 ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 C10 . 1.519(3) ?
C9 C18 . 1.525(4) ?
C9 H9A . 0.9800 ?
C10 C11 . 1.389(4) ?
C10 C15 . 1.409(4) ?
C11 C12 . 1.503(4) ?
C12 C13 . 1.513(4) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.525(4) ?
C13 C17 . 1.526(4) ?
C13 C16 . 1.527(4) ?
C14 C15 . 1.504(4) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C18 C19 . 1.385(4) ?
C18 C23 . 1.406(4) ?
C19 C20 . 1.495(4) ?
C20 C21 . 1.513(4) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C25 . 1.523(4) ?
C21 C24 . 1.528(4) ?
C21 C22 . 1.533(4) ?
C22 C23 . 1.501(4) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1B O3 . 0.85 2.30 2.649(4) 105 no
O5 H5B O6 . 0.82 1.80 2.604(3) 166 yes
O7 H7D O4 . 0.82 1.84 2.647(3) 168 yes
C9 H9A O4 . 0.98 2.35 2.825(3) 109 no
C9 H9A O7 . 0.98 2.45 2.865(4) 105 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 O3 . . . . -178.3(2) ?
C6 C1 C2 C3 . . . . -0.1(4) ?
C1 C2 O3 C7 . . . . -0.3(4) ?
C3 C2 O3 C7 . . . . -178.5(3) ?
O3 C2 C3 O1 . . . . -0.4(4) ?
C1 C2 C3 O1 . . . . -178.7(3) ?
O3 C2 C3 C4 . . . . 178.7(3) ?
C1 C2 C3 C4 . . . . 0.4(4) ?
O1 C3 C4 O2 . . . . 0.1(4) ?
C2 C3 C4 O2 . . . . -179.0(3) ?
O1 C3 C4 C5 . . . . 179.8(3) ?
C2 C3 C4 C5 . . . . 0.7(4) ?
C8 O2 C4 C3 . . . . 177.3(3) ?
C8 O2 C4 C5 . . . . -2.4(5) ?
C3 C4 C5 C6 . . . . -2.1(5) ?
O2 C4 C5 C6 . . . . 177.6(3) ?
C2 C1 C6 C5 . . . . -1.2(4) ?
C2 C1 C6 C9 . . . . -176.9(2) ?
C4 C5 C6 C1 . . . . 2.3(4) ?
C4 C5 C6 C9 . . . . 177.8(2) ?
C1 C6 C9 C10 . . . . -177.2(2) ?
C5 C6 C9 C10 . . . . 7.2(4) ?
C1 C6 C9 C18 . . . . -42.5(3) ?
C5 C6 C9 C18 . . . . 142.0(3) ?
C18 C9 C10 C11 . . . . -77.8(3) ?
C6 C9 C10 C11 . . . . 56.1(3) ?
C18 C9 C10 C15 . . . . 96.9(3) ?
C6 C9 C10 C15 . . . . -129.2(3) ?
C15 C10 C11 O5 . . . . -167.2(2) ?
C9 C10 C11 O5 . . . . 7.6(4) ?
C15 C10 C11 C12 . . . . 13.6(4) ?
C9 C10 C11 C12 . . . . -171.5(2) ?
O5 C11 C12 C13 . . . . -159.7(2) ?
C10 C11 C12 C13 . . . . 19.5(4) ?
C11 C12 C13 C14 . . . . -49.1(3) ?
C11 C12 C13 C17 . . . . 72.1(3) ?
C11 C12 C13 C16 . . . . -168.6(2) ?
C12 C13 C14 C15 . . . . 48.9(3) ?
C17 C13 C14 C15 . . . . -72.1(3) ?
C16 C13 C14 C15 . . . . 168.0(3) ?
C11 C10 C15 O4 . . . . 164.9(3) ?
C9 C10 C15 O4 . . . . -10.3(4) ?
C11 C10 C15 C14 . . . . -13.4(4) ?
C9 C10 C15 C14 . . . . 171.4(3) ?
C13 C14 C15 O4 . . . . 162.0(3) ?
C13 C14 C15 C10 . . . . -19.6(4) ?
C10 C9 C18 C19 . . . . -88.5(3) ?
C6 C9 C18 C19 . . . . 136.8(3) ?
C10 C9 C18 C23 . . . . 92.3(3) ?
C6 C9 C18 C23 . . . . -42.5(3) ?
C23 C18 C19 O7 . . . . -173.2(3) ?
C9 C18 C19 O7 . . . . 7.5(4) ?
C23 C18 C19 C20 . . . . 5.2(4) ?
C9 C18 C19 C20 . . . . -174.1(2) ?
O7 C19 C20 C21 . . . . -151.3(3) ?
C18 C19 C20 C21 . . . . 30.2(4) ?
C19 C20 C21 C25 . . . . 67.0(3) ?
C19 C20 C21 C24 . . . . -173.3(3) ?
C19 C20 C21 C22 . . . . -52.8(3) ?
C20 C21 C22 C23 . . . . 45.0(3) ?
C25 C21 C22 C23 . . . . -74.6(3) ?
C24 C21 C22 C23 . . . . 164.9(3) ?
C19 C18 C23 O6 . . . . 165.7(2) ?
C9 C18 C23 O6 . . . . -15.1(4) ?
C19 C18 C23 C22 . . . . -13.8(4) ?
C9 C18 C23 C22 . . . . 165.5(2) ?
C21 C22 C23 O6 . . . . 167.3(2) ?
C21 C22 C23 C18 . . . . -13.2(4) ?
loop_
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_cod_related_entry_code
1 ChemSpider 30656507
