#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/09/2220951.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_2220951
loop_
_publ_author_name
'Zi, Tie-Ying'
'Zang, Zhi-He'
'Yuan, Ming-Yong'
'Zheng, Ling-Li'
_publ_section_title
;
 (25R)-5a-Spirostane-3,12-dione
;
_journal_coeditor_code           XU2465
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o232
_journal_paper_doi               10.1107/S1600536808043687
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C27 H40 O4'
_chemical_formula_moiety         'C27 H40 O4'
_chemical_formula_sum            'C27 H40 O4'
_chemical_formula_weight         428.59
_chemical_name_systematic
;
(25R)-5a-Spirostane-3,12-dione
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 98.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.660(3)
_cell_length_b                   6.443(3)
_cell_length_c                   30.167(3)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      5.61
_cell_measurement_theta_min      4.33
_cell_volume                     2436.6(13)
_computing_cell_refinement       'DIFRAC (Gabe & White, 1993)'
_computing_data_collection       'DIFRAC (Gabe & White, 1993)'
_computing_data_reduction        'NRCVAX (Gabe et al.,  1989)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1360
_diffrn_reflns_av_sigmaI/netI    0.1468
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            2837
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        2.606
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         2407
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.2285
_refine_ls_R_factor_gt           0.0784
_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)+(0.0752P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.2015
_reflns_number_gt                919
_reflns_number_total             2407
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2465.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2436.8(14)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2220951
_cod_database_fobs_code          2220951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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 0.7481(5) 0.2933(11) 0.4779(2) 0.0958(19) Uani d . 1 . .
O O2 0.6375(4) 0.7105(13) 0.7368(2) 0.117(3) Uani d . 1 . .
O O3 1.0031(4) 0.7234(9) 0.83970(17) 0.0791(17) Uani d . 1 . .
O O4 0.9410(5) 1.0093(10) 0.8752(2) 0.096(2) Uani d . 1 . .
C C1 0.6736(5) 0.3818(15) 0.5873(2) 0.076(2) Uani d . 1 . .
H H1A 0.6156 0.3421 0.6035 0.091 Uiso calc R 1 . .
H H1B 0.6664 0.5291 0.5809 0.091 Uiso calc R 1 . .
C C2 0.6615(6) 0.2652(16) 0.5435(3) 0.086(2) Uani d . 1 . .
H H2A 0.5996 0.3182 0.5243 0.104 Uiso calc R 1 . .
H H2B 0.6485 0.1200 0.5493 0.104 Uiso calc R 1 . .
C C3 0.7588(7) 0.2814(15) 0.5186(4) 0.079(2) Uani d . 1 . .
C C4 0.8630(6) 0.2756(16) 0.5476(2) 0.080(2) Uani d . 1 . .
H H4A 0.9174 0.3246 0.5304 0.096 Uiso calc R 1 . .
H H4B 0.8795 0.1325 0.5557 0.096 Uiso calc R 1 . .
C C5 0.8694(5) 0.4009(12) 0.5893(2) 0.0635(19) Uani d . 1 . .
H H5 0.8585 0.5464 0.5804 0.076 Uiso calc R 1 . .
C C6 0.9812(5) 0.3854(15) 0.6177(2) 0.081(2) Uani d . 1 . .
H H6A 1.0353 0.4246 0.5995 0.097 Uiso calc R 1 . .
H H6B 0.9944 0.2429 0.6273 0.097 Uiso calc R 1 . .
C C7 0.9890(5) 0.5280(16) 0.6591(2) 0.076(3) Uani d . 1 . .
H H7A 1.0577 0.5077 0.6773 0.092 Uiso calc R 1 . .
H H7B 0.9848 0.6717 0.6494 0.092 Uiso calc R 1 . .
C C8 0.9014(5) 0.4848(13) 0.6870(2) 0.0585(19) Uani d . 1 . .
H H8 0.9136 0.3454 0.6996 0.070 Uiso calc R 1 . .
C C9 0.7921(5) 0.4852(11) 0.6594(2) 0.0541(18) Uani d . 1 . .
H H9 0.7852 0.6255 0.6468 0.065 Uiso calc R 1 . .
C C10 0.7822(6) 0.3447(10) 0.6186(3) 0.056(2) Uani d . 1 . .
C C11 0.7016(5) 0.4700(13) 0.6871(2) 0.075(2) Uani d . 1 . .
H H11A 0.6966 0.3275 0.6970 0.089 Uiso calc R 1 . .
H H11B 0.6354 0.5032 0.6681 0.089 Uiso calc R 1 . .
C C12 0.7124(7) 0.6099(15) 0.7276(3) 0.081(2) Uani d . 1 . .
C C13 0.8200(5) 0.5999(11) 0.7571(2) 0.0549(19) Uani d . 1 . .
C C14 0.9030(5) 0.6332(12) 0.7254(2) 0.0607(19) Uani d . 1 . .
H H14 0.8864 0.7692 0.7116 0.073 Uiso calc R 1 . .
C C15 1.0041(6) 0.6679(15) 0.7598(3) 0.088(3) Uani d . 1 . .
H H15A 1.0313 0.5373 0.7727 0.105 Uiso calc R 1 . .
H H15B 1.0596 0.7357 0.7459 0.105 Uiso calc R 1 . .
C C16 0.9656(6) 0.8067(14) 0.7951(2) 0.076(2) Uani d . 1 . .
H H16 0.9878 0.9511 0.7922 0.091 Uiso calc R 1 . .
C C17 0.8411(5) 0.7863(14) 0.7912(2) 0.065(2) Uani d . 1 . .
H H17 0.8073 0.9126 0.7778 0.078 Uiso calc R 1 . .
C C18 0.8278(6) 0.3872(12) 0.7799(2) 0.077(2) Uani d . 1 . .
H H18A 0.8814 0.3915 0.8058 0.115 Uiso calc R 1 . .
H H18B 0.8467 0.2845 0.7594 0.115 Uiso calc R 1 . .
H H18C 0.7602 0.3523 0.7889 0.115 Uiso calc R 1 . .
C C19 0.7859(7) 0.1141(13) 0.6329(3) 0.076(2) Uani d . 1 . .
H H19A 0.7276 0.0855 0.6492 0.114 Uiso calc R 1 . .
H H19B 0.8521 0.0863 0.6516 0.114 Uiso calc R 1 . .
H H19C 0.7801 0.0275 0.6068 0.114 Uiso calc R 1 . .
C C20 0.8194(6) 0.7661(15) 0.8389(2) 0.076(2) Uani d . 1 . .
H H20 0.7965 0.6227 0.8428 0.091 Uiso calc R 1 . .
C C21 0.7318(6) 0.9049(17) 0.8505(3) 0.098(3) Uani d . 1 . .
H H21A 0.7527 1.0474 0.8483 0.146 Uiso calc R 1 . .
H H21B 0.7190 0.8765 0.8805 0.146 Uiso calc R 1 . .
H H21C 0.6678 0.8796 0.8301 0.146 Uiso calc R 1 . .
C C22 0.9283(7) 0.7917(16) 0.8671(3) 0.084(3) Uani d . 1 . .
C C23 0.9441(6) 0.6702(13) 0.9110(3) 0.078(2) Uani d . 1 . .
H H23A 0.9425 0.5224 0.9048 0.093 Uiso calc R 1 . .
H H23B 0.8867 0.7017 0.9282 0.093 Uiso calc R 1 . .
C C24 1.0524(8) 0.729(2) 0.9385(3) 0.118(4) Uani d . 1 . .
H H24A 1.0583 0.6638 0.9678 0.141 Uiso calc R 1 . .
H H24B 1.1100 0.6768 0.9235 0.141 Uiso calc R 1 . .
C C25 1.0628(8) 0.956(2) 0.9439(4) 0.123(4) Uani d U 1 . .
H H25 1.0063 1.0032 0.9607 0.147 Uiso calc R 1 . .
C C26 1.0440(8) 1.0586(18) 0.8978(3) 0.109(3) Uani d U 1 . .
H H26A 1.0507 1.2080 0.9012 0.130 Uiso calc R 1 . .
H H26B 1.0977 1.0116 0.8801 0.130 Uiso calc R 1 . .
C C27 1.1729(7) 1.030(3) 0.9702(3) 0.164(5) Uani d . 1 . .
H H27A 1.2271 1.0205 0.9510 0.247 Uiso calc R 1 . .
H H27B 1.1917 0.9440 0.9960 0.247 Uiso calc R 1 . .
H H27C 1.1668 1.1718 0.9795 0.247 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
C22 O3 C16 . . 105.3(6) ?
C26 O4 C22 . . 112.1(7) ?
C2 C1 C10 . . 115.0(6) ?
C2 C1 H1A . . 108.5 ?
C10 C1 H1A . . 108.5 ?
C2 C1 H1B . . 108.5 ?
C10 C1 H1B . . 108.5 ?
H1A C1 H1B . . 107.5 ?
C1 C2 C3 . . 113.9(7) ?
C1 C2 H2A . . 108.8 ?
C3 C2 H2A . . 108.8 ?
C1 C2 H2B . . 108.8 ?
C3 C2 H2B . . 108.8 ?
H2A C2 H2B . . 107.7 ?
O1 C3 C4 . . 124.2(8) ?
O1 C3 C2 . . 120.9(8) ?
C4 C3 C2 . . 114.9(8) ?
C3 C4 C5 . . 115.2(7) ?
C3 C4 H4A . . 108.5 ?
C5 C4 H4A . . 108.5 ?
C3 C4 H4B . . 108.5 ?
C5 C4 H4B . . 108.5 ?
H4A C4 H4B . . 107.5 ?
C4 C5 C6 . . 111.7(6) ?
C4 C5 C10 . . 113.4(6) ?
C6 C5 C10 . . 109.7(6) ?
C4 C5 H5 . . 107.3 ?
C6 C5 H5 . . 107.3 ?
C10 C5 H5 . . 107.3 ?
C5 C6 C7 . . 111.1(6) ?
C5 C6 H6A . . 109.4 ?
C7 C6 H6A . . 109.4 ?
C5 C6 H6B . . 109.4 ?
C7 C6 H6B . . 109.4 ?
H6A C6 H6B . . 108.0 ?
C8 C7 C6 . . 111.8(7) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 107.9 ?
C14 C8 C7 . . 112.4(6) ?
C14 C8 C9 . . 109.6(6) ?
C7 C8 C9 . . 112.5(6) ?
C14 C8 H8 . . 107.4 ?
C7 C8 H8 . . 107.4 ?
C9 C8 H8 . . 107.4 ?
C8 C9 C11 . . 113.8(5) ?
C8 C9 C10 . . 114.2(6) ?
C11 C9 C10 . . 115.2(6) ?
C8 C9 H9 . . 103.9 ?
C11 C9 H9 . . 103.9 ?
C10 C9 H9 . . 103.9 ?
C9 C10 C5 . . 109.8(5) ?
C9 C10 C19 . . 110.5(6) ?
C5 C10 C19 . . 112.9(6) ?
C9 C10 C1 . . 111.2(5) ?
C5 C10 C1 . . 104.8(6) ?
C19 C10 C1 . . 107.6(6) ?
C9 C11 C12 . . 114.7(6) ?
C9 C11 H11A . . 108.6 ?
C12 C11 H11A . . 108.6 ?
C9 C11 H11B . . 108.6 ?
C12 C11 H11B . . 108.6 ?
H11A C11 H11B . . 107.6 ?
O2 C12 C11 . . 121.2(8) ?
O2 C12 C13 . . 123.7(8) ?
C11 C12 C13 . . 114.9(7) ?
C12 C13 C14 . . 105.4(5) ?
C12 C13 C18 . . 107.3(6) ?
C14 C13 C18 . . 113.6(6) ?
C12 C13 C17 . . 113.9(6) ?
C14 C13 C17 . . 103.4(6) ?
C18 C13 C17 . . 113.2(5) ?
C8 C14 C13 . . 117.2(6) ?
C8 C14 C15 . . 122.1(6) ?
C13 C14 C15 . . 100.1(5) ?
C8 C14 H14 . . 105.3 ?
C13 C14 H14 . . 105.3 ?
C15 C14 H14 . . 105.3 ?
C16 C15 C14 . . 103.9(6) ?
C16 C15 H15A . . 111.0 ?
C14 C15 H15A . . 111.0 ?
C16 C15 H15B . . 111.0 ?
C14 C15 H15B . . 111.0 ?
H15A C15 H15B . . 109.0 ?
O3 C16 C15 . . 109.5(7) ?
O3 C16 C17 . . 103.5(6) ?
C15 C16 C17 . . 108.3(6) ?
O3 C16 H16 . . 111.7 ?
C15 C16 H16 . . 111.7 ?
C17 C16 H16 . . 111.8 ?
C20 C17 C16 . . 104.5(5) ?
C20 C17 C13 . . 121.2(7) ?
C16 C17 C13 . . 100.9(6) ?
C20 C17 H17 . . 109.8 ?
C16 C17 H17 . . 109.8 ?
C13 C17 H17 . . 109.8 ?
C13 C18 H18A . . 109.5 ?
C13 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C13 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C10 C19 H19A . . 109.5 ?
C10 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C10 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C17 . . 114.2(7) ?
C21 C20 C22 . . 116.4(8) ?
C17 C20 C22 . . 104.6(6) ?
C21 C20 H20 . . 107.1 ?
C17 C20 H20 . . 107.1 ?
C22 C20 H20 . . 107.1 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O3 C22 O4 . . 109.7(8) ?
O3 C22 C20 . . 105.6(7) ?
O4 C22 C20 . . 105.8(7) ?
O3 C22 C23 . . 109.3(7) ?
O4 C22 C23 . . 110.9(8) ?
C20 C22 C23 . . 115.3(8) ?
C22 C23 C24 . . 109.8(7) ?
C22 C23 H23A . . 109.7 ?
C24 C23 H23A . . 109.7 ?
C22 C23 H23B . . 109.7 ?
C24 C23 H23B . . 109.7 ?
H23A C23 H23B . . 108.2 ?
C25 C24 C23 . . 111.1(9) ?
C25 C24 H24A . . 109.4 ?
C23 C24 H24A . . 109.4 ?
C25 C24 H24B . . 109.4 ?
C23 C24 H24B . . 109.4 ?
H24A C24 H24B . . 108.0 ?
C24 C25 C26 . . 109.1(10) ?
C24 C25 C27 . . 114.5(12) ?
C26 C25 C27 . . 109.9(10) ?
C24 C25 H25 . . 107.7 ?
C26 C25 H25 . . 107.7 ?
C27 C25 H25 . . 107.7 ?
O4 C26 C25 . . 110.9(9) ?
O4 C26 H26A . . 109.5 ?
C25 C26 H26A . . 109.5 ?
O4 C26 H26B . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 108.0 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 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 C3 . 1.220(8) ?
O2 C12 . 1.211(9) ?
O3 C22 . 1.412(9) ?
O3 C16 . 1.464(8) ?
O4 C26 . 1.421(9) ?
O4 C22 . 1.428(12) ?
C1 C2 . 1.509(10) ?
C1 C10 . 1.574(9) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 C3 . 1.533(11) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.478(10) ?
C4 C5 . 1.488(10) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.552(9) ?
C5 C10 . 1.549(9) ?
C5 H5 . 0.9800 ?
C6 C7 . 1.543(11) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C8 . 1.508(9) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C14 . 1.500(9) ?
C8 C9 . 1.511(8) ?
C8 H8 . 0.9800 ?
C9 C11 . 1.512(9) ?
C9 C10 . 1.521(9) ?
C9 H9 . 0.9800 ?
C10 C19 . 1.546(11) ?
C11 C12 . 1.510(10) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.521(10) ?
C13 C14 . 1.533(9) ?
C13 C18 . 1.530(10) ?
C13 C17 . 1.579(11) ?
C14 C15 . 1.547(9) ?
C14 H14 . 0.9800 ?
C15 C16 . 1.523(10) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.569(9) ?
C16 H16 . 0.9800 ?
C17 C20 . 1.509(10) ?
C17 H17 . 0.9800 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 C21 . 1.504(10) ?
C20 C22 . 1.524(10) ?
C20 H20 . 0.9800 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.529(11) ?
C23 C24 . 1.546(12) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.478(17) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.529(14) ?
C25 C27 . 1.579(13) ?
C25 H25 . 0.9800 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
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
C10 C1 C2 C3 . . . . -47.3(10) ?
C1 C2 C3 O1 . . . . -143.0(9) ?
C1 C2 C3 C4 . . . . 38.6(12) ?
O1 C3 C4 C5 . . . . 138.9(9) ?
C2 C3 C4 C5 . . . . -42.7(11) ?
C3 C4 C5 C6 . . . . 179.8(7) ?
C3 C4 C5 C10 . . . . 55.3(10) ?
C4 C5 C6 C7 . . . . 176.0(7) ?
C10 C5 C6 C7 . . . . -57.5(8) ?
C5 C6 C7 C8 . . . . 54.8(9) ?
C6 C7 C8 C14 . . . . -175.6(6) ?
C6 C7 C8 C9 . . . . -51.3(10) ?
C14 C8 C9 C11 . . . . -46.8(8) ?
C7 C8 C9 C11 . . . . -172.5(7) ?
C14 C8 C9 C10 . . . . 178.2(6) ?
C7 C8 C9 C10 . . . . 52.4(9) ?
C8 C9 C10 C5 . . . . -54.8(7) ?
C11 C9 C10 C5 . . . . 170.8(6) ?
C8 C9 C10 C19 . . . . 70.3(8) ?
C11 C9 C10 C19 . . . . -64.1(8) ?
C8 C9 C10 C1 . . . . -170.2(6) ?
C11 C9 C10 C1 . . . . 55.4(8) ?
C4 C5 C10 C9 . . . . -177.9(6) ?
C6 C5 C10 C9 . . . . 56.5(7) ?
C4 C5 C10 C19 . . . . 58.5(9) ?
C6 C5 C10 C19 . . . . -67.1(8) ?
C4 C5 C10 C1 . . . . -58.4(8) ?
C6 C5 C10 C1 . . . . 176.0(6) ?
C2 C1 C10 C9 . . . . 173.9(7) ?
C2 C1 C10 C5 . . . . 55.4(8) ?
C2 C1 C10 C19 . . . . -64.9(9) ?
C8 C9 C11 C12 . . . . 45.3(9) ?
C10 C9 C11 C12 . . . . 179.9(6) ?
C9 C11 C12 O2 . . . . 135.2(9) ?
C9 C11 C12 C13 . . . . -49.4(9) ?
O2 C12 C13 C14 . . . . -133.0(9) ?
C11 C12 C13 C14 . . . . 51.8(9) ?
O2 C12 C13 C18 . . . . 105.7(10) ?
C11 C12 C13 C18 . . . . -69.5(8) ?
O2 C12 C13 C17 . . . . -20.4(11) ?
C11 C12 C13 C17 . . . . 164.4(6) ?
C7 C8 C14 C13 . . . . -177.9(6) ?
C9 C8 C14 C13 . . . . 56.3(8) ?
C7 C8 C14 C15 . . . . -54.1(9) ?
C9 C8 C14 C15 . . . . -180.0(7) ?
C12 C13 C14 C8 . . . . -57.6(8) ?
C18 C13 C14 C8 . . . . 59.6(8) ?
C17 C13 C14 C8 . . . . -177.3(6) ?
C12 C13 C14 C15 . . . . 168.1(6) ?
C18 C13 C14 C15 . . . . -74.7(7) ?
C17 C13 C14 C15 . . . . 48.4(7) ?
C8 C14 C15 C16 . . . . -173.1(7) ?
C13 C14 C15 C16 . . . . -41.8(8) ?
C22 O3 C16 C15 . . . . -153.1(7) ?
C22 O3 C16 C17 . . . . -37.9(8) ?
C14 C15 C16 O3 . . . . 132.2(7) ?
C14 C15 C16 C17 . . . . 20.1(8) ?
O3 C16 C17 C20 . . . . 19.6(8) ?
C15 C16 C17 C20 . . . . 135.7(8) ?
O3 C16 C17 C13 . . . . -106.9(6) ?
C15 C16 C17 C13 . . . . 9.2(7) ?
C12 C13 C17 C20 . . . . 96.2(8) ?
C14 C13 C17 C20 . . . . -150.1(6) ?
C18 C13 C17 C20 . . . . -26.7(9) ?
C12 C13 C17 C16 . . . . -149.3(6) ?
C14 C13 C17 C16 . . . . -35.5(6) ?
C18 C13 C17 C16 . . . . 87.8(7) ?
C16 C17 C20 C21 . . . . 132.4(7) ?
C13 C17 C20 C21 . . . . -114.9(8) ?
C16 C17 C20 C22 . . . . 4.1(9) ?
C13 C17 C20 C22 . . . . 116.8(8) ?
C16 O3 C22 O4 . . . . -72.2(8) ?
C16 O3 C22 C20 . . . . 41.5(9) ?
C16 O3 C22 C23 . . . . 166.1(7) ?
C26 O4 C22 O3 . . . . -61.1(9) ?
C26 O4 C22 C20 . . . . -174.6(6) ?
C26 O4 C22 C23 . . . . 59.7(9) ?
C21 C20 C22 O3 . . . . -154.6(8) ?
C17 C20 C22 O3 . . . . -27.6(10) ?
C21 C20 C22 O4 . . . . -38.3(10) ?
C17 C20 C22 O4 . . . . 88.7(9) ?
C21 C20 C22 C23 . . . . 84.7(10) ?
C17 C20 C22 C23 . . . . -148.4(8) ?
O3 C22 C23 C24 . . . . 67.5(10) ?
O4 C22 C23 C24 . . . . -53.5(10) ?
C20 C22 C23 C24 . . . . -173.8(8) ?
C22 C23 C24 C25 . . . . 52.5(12) ?
C23 C24 C25 C26 . . . . -54.3(12) ?
C23 C24 C25 C27 . . . . -178.0(7) ?
C22 O4 C26 C25 . . . . -62.2(11) ?
C24 C25 C26 O4 . . . . 59.1(12) ?
C27 C25 C26 O4 . . . . -174.6(10) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24741483
