#------------------------------------------------------------------------------
#$Date: 2025-08-19 16:18:28 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/65/2226542.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_2226542
loop_
_publ_author_name
'Khan, Mohd. Shaheen'
'Sulaiman, Othman'
'Hashim, Rokiah'
'Quah, Ching Kheng'
'Fun, Hoong-Kun'
_publ_section_title
;
 Cholest-5-en-7-one
;
_journal_coeditor_code           IS2558
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1668
_journal_paper_doi               10.1107/S1600536810021598
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H44 O'
_chemical_formula_moiety         'C27 H44 O'
_chemical_formula_sum            'C27 H44 O'
_chemical_formula_weight         384.62
_chemical_name_systematic
;
Cholest-5-en-7-one
;
_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                 91.470(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3468(13)
_cell_length_b                   11.517(3)
_cell_length_c                   15.678(3)
_cell_measurement_reflns_used    2115
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.19
_cell_volume                     1145.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Bruker SMART APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       'φ and ω scans'
_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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13066
_diffrn_reflns_theta_full        30.15
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9979
_exptl_absorpt_correction_T_min  0.9840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0534P)²+0.3776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                2776
_reflns_number_total             3512
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is2558.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2226542
_cod_database_fobs_code          2226542
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
O O1 -0.4772(3) 0.33629(19) 1.00165(15) 0.0316(5) Uani d . 1 . .
C C1 -0.0378(3) 0.1067(2) 0.87139(16) 0.0161(5) Uani d . 1 . .
C C2 0.1540(4) 0.0845(2) 0.92977(16) 0.0201(5) Uani d . 1 . .
H H2A 0.2407 0.1539 0.9323 0.024 Uiso calc R 1 . .
H H2B 0.2376 0.0224 0.9061 0.024 Uiso calc R 1 . .
C C3 0.0906(4) 0.0514(2) 1.02042(17) 0.0225(5) Uani d . 1 . .
H H3A 0.2171 0.0426 1.0559 0.027 Uiso calc R 1 . .
H H3B 0.0194 -0.0232 1.0185 0.027 Uiso calc R 1 . .
C C4 -0.0544(4) 0.1409(2) 1.06179(16) 0.0185(5) Uani d . 1 . .
H H4A 0.0278 0.2126 1.0678 0.022 Uiso calc R 1 . .
C C5 -0.1179(4) 0.1052(2) 1.15351(16) 0.0196(5) Uani d . 1 . .
C C6 0.0827(4) 0.1099(3) 1.21199(18) 0.0283(6) Uani d . 1 . .
H H6A 0.1757 0.0470 1.1963 0.034 Uiso calc R 1 . .
H H6B 0.1558 0.1823 1.2016 0.034 Uiso calc R 1 . .
C C7 0.0402(5) 0.1007(3) 1.30742(18) 0.0344(7) Uani d . 1 . .
H H7A -0.0224 0.0259 1.3196 0.041 Uiso calc R 1 . .
H H7B 0.1719 0.1067 1.3399 0.041 Uiso calc R 1 . .
C C8 -0.1088(5) 0.1976(3) 1.33392(19) 0.0382(7) Uani d . 1 . .
H H8A -0.1375 0.1906 1.3942 0.046 Uiso calc R 1 . .
H H8B -0.0432 0.2725 1.3246 0.046 Uiso calc R 1 . .
C C9 -0.3134(5) 0.1899(3) 1.28214(18) 0.0292(6) Uani d . 1 . .
H H9A -0.3867 0.1193 1.2975 0.035 Uiso calc R 1 . .
H H9B -0.4024 0.2551 1.2965 0.035 Uiso calc R 1 . .
C C10 -0.2795(4) 0.1900(2) 1.18697(17) 0.0210(5) Uani d . 1 . .
C C11 -0.3927(4) 0.2611(2) 1.13562(17) 0.0225(5) Uani d . 1 . .
H H11A -0.4862 0.3119 1.1610 0.027 Uiso calc R 1 . .
C C12 -0.3792(4) 0.2643(2) 1.04303(17) 0.0200(5) Uani d . 1 . .
C C13 -0.2455(4) 0.1700(2) 1.00234(16) 0.0171(5) Uani d . 1 . .
H H13A -0.3321 0.1000 0.9958 0.021 Uiso calc R 1 . .
C C14 -0.1667(4) 0.2043(2) 0.91427(16) 0.0163(5) Uani d . 1 . .
H H14A -0.0687 0.2690 0.9239 0.020 Uiso calc R 1 . .
C C15 -0.3230(4) 0.2445(2) 0.84445(16) 0.0222(5) Uani d . 1 . .
H H15A -0.3637 0.3247 0.8531 0.027 Uiso calc R 1 . .
H H15B -0.4485 0.1964 0.8432 0.027 Uiso calc R 1 . .
C C16 -0.1995(4) 0.2306(2) 0.76141(17) 0.0219(5) Uani d . 1 . .
H H16A -0.1674 0.3062 0.7377 0.026 Uiso calc R 1 . .
H H16B -0.2826 0.1874 0.7195 0.026 Uiso calc R 1 . .
C C17 0.0071(4) 0.1643(2) 0.78416(16) 0.0176(5) Uani d . 1 . .
H H17A 0.1178 0.2224 0.7941 0.021 Uiso calc R 1 . .
C C18 0.0752(4) 0.0879(2) 0.70931(16) 0.0196(5) Uani d . 1 . .
H H18A -0.0375 0.0310 0.6992 0.024 Uiso calc R 1 . .
C C19 0.0939(4) 0.1585(3) 0.62657(16) 0.0233(5) Uani d . 1 . .
H H19A 0.1268 0.1053 0.5808 0.028 Uiso calc R 1 . .
H H19B -0.0427 0.1924 0.6128 0.028 Uiso calc R 1 . .
C C20 0.2579(4) 0.2556(2) 0.62794(17) 0.0221(5) Uani d . 1 . .
H H20A 0.2318 0.3072 0.6754 0.027 Uiso calc R 1 . .
H H20B 0.3971 0.2223 0.6366 0.027 Uiso calc R 1 . .
C C21 0.2520(4) 0.3250(3) 0.54552(19) 0.0320(7) Uani d . 1 . .
H H21A 0.1114 0.3567 0.5371 0.038 Uiso calc R 1 . .
H H21B 0.2772 0.2725 0.4985 0.038 Uiso calc R 1 . .
C C22 0.4102(5) 0.4243(3) 0.5418(2) 0.0320(7) Uani d . 1 . .
H H22A 0.4035 0.4667 0.5958 0.038 Uiso calc R 1 . .
C C23 0.3563(6) 0.5096(4) 0.4707(3) 0.0520(7) Uani d . 1 . .
H H23A 0.4624 0.5689 0.4693 0.078 Uiso calc R 1 . .
H H23B 0.2219 0.5445 0.4810 0.078 Uiso calc R 1 . .
H H23C 0.3504 0.4694 0.4171 0.078 Uiso calc R 1 . .
C C24 0.6329(5) 0.3824(4) 0.5333(3) 0.0520(7) Uani d . 1 . .
H H24A 0.7271 0.4476 0.5350 0.078 Uiso calc R 1 . .
H H24B 0.6459 0.3422 0.4801 0.078 Uiso calc R 1 . .
H H24C 0.6680 0.3307 0.5796 0.078 Uiso calc R 1 . .
C C25 -0.1682(4) -0.0043(2) 0.85817(18) 0.0228(5) Uani d . 1 . .
H H25A -0.0796 -0.0649 0.8371 0.034 Uiso calc R 1 . .
H H25B -0.2809 0.0104 0.8176 0.034 Uiso calc R 1 . .
H H25C -0.2257 -0.0278 0.9115 0.034 Uiso calc R 1 . .
C C26 -0.2164(5) -0.0170(2) 1.15541(19) 0.0270(6) Uani d . 1 . .
H H26A -0.3263 -0.0224 1.1124 0.040 Uiso calc R 1 . .
H H26B -0.2743 -0.0307 1.2105 0.040 Uiso calc R 1 . .
H H26C -0.1099 -0.0739 1.1446 0.040 Uiso calc R 1 . .
C C27 0.2764(4) 0.0194(2) 0.72725(18) 0.0234(5) Uani d . 1 . .
H H27A 0.3139 -0.0225 0.6769 0.035 Uiso calc R 1 . .
H H27B 0.2542 -0.0343 0.7730 0.035 Uiso calc R 1 . .
H H27C 0.3882 0.0719 0.7432 0.035 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 0.0000 '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 0.0000 '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 C25 . . 111.2(2) ?
C2 C1 C17 . . 115.98(18) ?
C25 C1 C17 . . 110.3(2) ?
C2 C1 C14 . . 106.4(2) ?
C25 C1 C14 . . 111.92(18) ?
C17 C1 C14 . . 100.51(18) ?
C1 C2 C3 . . 111.90(19) ?
C1 C2 H2A . . 109.2 ?
C3 C2 H2A . . 109.2 ?
C1 C2 H2B . . 109.2 ?
C3 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
C2 C3 C4 . . 113.4(2) ?
C2 C3 H3A . . 108.9 ?
C4 C3 H3A . . 108.9 ?
C2 C3 H3B . . 108.9 ?
C4 C3 H3B . . 108.9 ?
H3A C3 H3B . . 107.7 ?
C3 C4 C13 . . 111.1(2) ?
C3 C4 C5 . . 112.6(2) ?
C13 C4 C5 . . 113.32(19) ?
C3 C4 H4A . . 106.4 ?
C13 C4 H4A . . 106.4 ?
C5 C4 H4A . . 106.4 ?
C10 C5 C26 . . 107.6(2) ?
C10 C5 C6 . . 109.0(2) ?
C26 C5 C6 . . 110.3(2) ?
C10 C5 C4 . . 110.0(2) ?
C26 C5 C4 . . 111.9(2) ?
C6 C5 C4 . . 108.0(2) ?
C7 C6 C5 . . 114.4(2) ?
C7 C6 H6A . . 108.7 ?
C5 C6 H6A . . 108.7 ?
C7 C6 H6B . . 108.7 ?
C5 C6 H6B . . 108.7 ?
H6A C6 H6B . . 107.6 ?
C8 C7 C6 . . 109.9(3) ?
C8 C7 H7A . . 109.7 ?
C6 C7 H7A . . 109.7 ?
C8 C7 H7B . . 109.7 ?
C6 C7 H7B . . 109.7 ?
H7A C7 H7B . . 108.2 ?
C9 C8 C7 . . 109.8(3) ?
C9 C8 H8A . . 109.7 ?
C7 C8 H8A . . 109.7 ?
C9 C8 H8B . . 109.7 ?
C7 C8 H8B . . 109.7 ?
H8A C8 H8B . . 108.2 ?
C10 C9 C8 . . 112.7(2) ?
C10 C9 H9A . . 109.0 ?
C8 C9 H9A . . 109.0 ?
C10 C9 H9B . . 109.0 ?
C8 C9 H9B . . 109.0 ?
H9A C9 H9B . . 107.8 ?
C11 C10 C9 . . 120.3(2) ?
C11 C10 C5 . . 122.7(2) ?
C9 C10 C5 . . 117.0(2) ?
C10 C11 C12 . . 124.6(2) ?
C10 C11 H11A . . 117.7 ?
C12 C11 H11A . . 117.7 ?
O1 C12 C11 . . 120.5(2) ?
O1 C12 C13 . . 123.0(2) ?
C11 C12 C13 . . 116.5(2) ?
C12 C13 C14 . . 113.0(2) ?
C12 C13 C4 . . 109.7(2) ?
C14 C13 C4 . . 109.24(18) ?
C12 C13 H13A . . 108.3 ?
C14 C13 H13A . . 108.3 ?
C4 C13 H13A . . 108.3 ?
C15 C14 C13 . . 120.13(19) ?
C15 C14 C1 . . 104.36(19) ?
C13 C14 C1 . . 113.01(19) ?
C15 C14 H14A . . 106.1 ?
C13 C14 H14A . . 106.1 ?
C1 C14 H14A . . 106.1 ?
C14 C15 C16 . . 103.77(19) ?
C14 C15 H15A . . 111.0 ?
C16 C15 H15A . . 111.0 ?
C14 C15 H15B . . 111.0 ?
C16 C15 H15B . . 111.0 ?
H15A C15 H15B . . 109.0 ?
C15 C16 C17 . . 107.5(2) ?
C15 C16 H16A . . 110.2 ?
C17 C16 H16A . . 110.2 ?
C15 C16 H16B . . 110.2 ?
C17 C16 H16B . . 110.2 ?
H16A C16 H16B . . 108.5 ?
C18 C17 C16 . . 111.0(2) ?
C18 C17 C1 . . 119.3(2) ?
C16 C17 C1 . . 103.87(18) ?
C18 C17 H17A . . 107.4 ?
C16 C17 H17A . . 107.4 ?
C1 C17 H17A . . 107.4 ?
C27 C18 C17 . . 114.0(2) ?
C27 C18 C19 . . 110.3(2) ?
C17 C18 C19 . . 111.7(2) ?
C27 C18 H18A . . 106.8 ?
C17 C18 H18A . . 106.8 ?
C19 C18 H18A . . 106.8 ?
C20 C19 C18 . . 116.3(2) ?
C20 C19 H19A . . 108.2 ?
C18 C19 H19A . . 108.2 ?
C20 C19 H19B . . 108.2 ?
C18 C19 H19B . . 108.2 ?
H19A C19 H19B . . 107.4 ?
C21 C20 C19 . . 111.8(2) ?
C21 C20 H20A . . 109.3 ?
C19 C20 H20A . . 109.3 ?
C21 C20 H20B . . 109.3 ?
C19 C20 H20B . . 109.3 ?
H20A C20 H20B . . 107.9 ?
C20 C21 C22 . . 115.2(3) ?
C20 C21 H21A . . 108.5 ?
C22 C21 H21A . . 108.5 ?
C20 C21 H21B . . 108.5 ?
C22 C21 H21B . . 108.5 ?
H21A C21 H21B . . 107.5 ?
C24 C22 C23 . . 109.8(3) ?
C24 C22 C21 . . 112.6(3) ?
C23 C22 C21 . . 112.2(3) ?
C24 C22 H22A . . 107.3 ?
C23 C22 H22A . . 107.3 ?
C21 C22 H22A . . 107.3 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C1 C25 H25A . . 109.5 ?
C1 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C1 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C5 C26 H26A . . 109.5 ?
C5 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C5 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C18 C27 H27A . . 109.5 ?
C18 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C18 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 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
O1 C12 . 1.215(3) ?
C1 C2 . 1.526(3) ?
C1 C25 . 1.534(3) ?
C1 C17 . 1.553(3) ?
C1 C14 . 1.554(3) ?
C2 C3 . 1.535(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.537(3) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C13 . 1.547(3) ?
C4 C5 . 1.558(3) ?
C4 H4A . 0.9800 ?
C5 C10 . 1.519(3) ?
C5 C26 . 1.541(4) ?
C5 C6 . 1.550(4) ?
C6 C7 . 1.531(4) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C8 . 1.527(5) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9 . 1.516(5) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.513(4) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.344(4) ?
C11 C12 . 1.457(4) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.528(3) ?
C13 C14 . 1.532(3) ?
C13 H13A . 0.9800 ?
C14 C15 . 1.530(4) ?
C14 H14A . 0.9800 ?
C15 C16 . 1.545(3) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.551(3) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.537(3) ?
C17 H17A . 0.9800 ?
C18 C27 . 1.521(4) ?
C18 C19 . 1.538(4) ?
C18 H18A . 0.9800 ?
C19 C20 . 1.528(4) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.519(4) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.524(5) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C24 . 1.502(4) ?
C22 C23 . 1.518(5) ?
C22 H22A . 0.9800 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
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
C25 C1 C2 C3 . . . . -64.6(3) ?
C17 C1 C2 C3 . . . . 168.2(2) ?
C14 C1 C2 C3 . . . . 57.4(3) ?
C1 C2 C3 C4 . . . . -55.3(3) ?
C2 C3 C4 C13 . . . . 51.4(3) ?
C2 C3 C4 C5 . . . . 179.7(2) ?
C3 C4 C5 C10 . . . . -173.8(2) ?
C13 C4 C5 C10 . . . . -46.6(3) ?
C3 C4 C5 C26 . . . . -54.2(3) ?
C13 C4 C5 C26 . . . . 72.9(3) ?
C3 C4 C5 C6 . . . . 67.4(3) ?
C13 C4 C5 C6 . . . . -165.5(2) ?
C10 C5 C6 C7 . . . . 49.0(3) ?
C26 C5 C6 C7 . . . . -68.9(3) ?
C4 C5 C6 C7 . . . . 168.5(3) ?
C5 C6 C7 C8 . . . . -57.5(4) ?
C6 C7 C8 C9 . . . . 58.3(3) ?
C7 C8 C9 C10 . . . . -54.5(3) ?
C8 C9 C10 C11 . . . . -131.4(3) ?
C8 C9 C10 C5 . . . . 49.8(3) ?
C26 C5 C10 C11 . . . . -104.0(3) ?
C6 C5 C10 C11 . . . . 136.3(3) ?
C4 C5 C10 C11 . . . . 18.1(3) ?
C26 C5 C10 C9 . . . . 74.6(3) ?
C6 C5 C10 C9 . . . . -45.0(3) ?
C4 C5 C10 C9 . . . . -163.2(2) ?
C9 C10 C11 C12 . . . . -177.1(3) ?
C5 C10 C11 C12 . . . . 1.5(4) ?
C10 C11 C12 O1 . . . . -175.3(3) ?
C10 C11 C12 C13 . . . . 7.4(4) ?
O1 C12 C13 C14 . . . . 25.7(3) ?
C11 C12 C13 C14 . . . . -157.1(2) ?
O1 C12 C13 C4 . . . . 147.9(2) ?
C11 C12 C13 C4 . . . . -34.9(3) ?
C3 C4 C13 C12 . . . . -176.7(2) ?
C5 C4 C13 C12 . . . . 55.4(3) ?
C3 C4 C13 C14 . . . . -52.3(3) ?
C5 C4 C13 C14 . . . . 179.8(2) ?
C12 C13 C14 C15 . . . . -53.9(3) ?
C4 C13 C14 C15 . . . . -176.4(2) ?
C12 C13 C14 C1 . . . . -177.8(2) ?
C4 C13 C14 C1 . . . . 59.7(3) ?
C2 C1 C14 C15 . . . . 166.22(19) ?
C25 C1 C14 C15 . . . . -72.2(2) ?
C17 C1 C14 C15 . . . . 44.9(2) ?
C2 C1 C14 C13 . . . . -61.6(2) ?
C25 C1 C14 C13 . . . . 60.0(3) ?
C17 C1 C14 C13 . . . . 177.14(19) ?
C13 C14 C15 C16 . . . . -161.7(2) ?
C1 C14 C15 C16 . . . . -33.7(2) ?
C14 C15 C16 C17 . . . . 9.3(3) ?
C15 C16 C17 C18 . . . . 147.7(2) ?
C15 C16 C17 C1 . . . . 18.4(3) ?
C2 C1 C17 C18 . . . . 83.6(3) ?
C25 C1 C17 C18 . . . . -43.9(3) ?
C14 C1 C17 C18 . . . . -162.2(2) ?
C2 C1 C17 C16 . . . . -152.2(2) ?
C25 C1 C17 C16 . . . . 80.2(2) ?
C14 C1 C17 C16 . . . . -38.0(2) ?
C16 C17 C18 C27 . . . . -179.6(2) ?
C1 C17 C18 C27 . . . . -59.0(3) ?
C16 C17 C18 C19 . . . . 54.5(3) ?
C1 C17 C18 C19 . . . . 175.1(2) ?
C27 C18 C19 C20 . . . . -65.8(3) ?
C17 C18 C19 C20 . . . . 62.2(3) ?
C18 C19 C20 C21 . . . . -175.9(2) ?
C19 C20 C21 C22 . . . . 179.7(2) ?
C20 C21 C22 C24 . . . . 71.8(4) ?
C20 C21 C22 C23 . . . . -163.7(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24745258
2 PubChem 14015295
