#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/15/2011561.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_2011561
loop_
_publ_author_name
'Rajalakshmi, K.'
'Pattabhi, Vasantha'
'Venkatesan, C. S.'
'Nadamuni, G.'
'Srikrishna, A.'
_publ_section_title
;
 24(R)-Acetyloxy-1α,2α-epoxycholesta-4,6-dien-3-one hydrate.
 Erratum
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e538
_journal_page_last               e538
_journal_paper_doi               10.1107/S0108270100012993
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C29 H42 O4, H2 O'
_chemical_formula_sum            'C29 H44 O5'
_chemical_formula_weight         472.64
_chemical_name_systematic
;
1a,2a-Epoxy-24(R)-acyloxycholesta-4,6-dien-3-one hydrate
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.04(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.642(3)
_cell_length_b                   11.719(2)
_cell_length_c                   10.977(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      10
_cell_volume                     1301.7(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_computing_publication_material  'SHELXL and PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_av_sigmaI/netI    .0272
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2848
_diffrn_reflns_theta_max         74.86
_diffrn_reflns_theta_min         4.24
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .638
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .273
_refine_diff_density_min         -.554
_refine_ls_extinction_coef       .0091(15)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     322
_refine_ls_number_reflns         2712
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          .072
_refine_ls_R_factor_gt           .056
_refine_ls_shift/su_max          .010
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0950P)²+0.2101P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .162
_reflns_number_gt                2262
_reflns_number_total             2712
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qb9203.cif
_cod_data_source_block           II
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.2101P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.2101P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011561
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_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
_atom_site_type_symbol
O1 -.0854(3) 1.8844(3) .0756(3) .0670(9) Uani d . 1 . . O
O2 -.1021(3) 1.5957(3) .1111(3) .0555(7) Uani d . 1 . . O
O3 .3554(2) .8864(3) .9399(2) .0453(6) Uani d . 1 . . O
O4 .1624(3) .8141(3) .9464(3) .0678(9) Uani d . 1 . . O
C1 .0359(4) 1.5926(4) .1243(3) .0478(9) Uani d . 1 . . C
H1 .0610 1.5387 .0677 .057 Uiso calc R 1 . . H
C2 -.0438(4) 1.6889(4) .0602(4) .0506(9) Uani d . 1 . . C
H2 -.0648 1.6938 -.0331 .061 Uiso calc R 1 . . H
C3 -.0375(4) 1.7967(4) .1312(4) .0477(9) Uani d . 1 . . C
C4 .0241(4) 1.7899(4) .2703(4) .0494(9) Uani d . 1 . . C
H4 .0130 1.8512 .3199 .059 Uiso calc R 1 . . H
C5 .0952(4) 1.7006(4) .3300(3) .0433(8) Uani d . 1 . . C
C6 .1415(5) 1.6968(4) .4687(4) .0559(11) Uani d . 1 . . C
H6 .1273 1.7602 .5137 .067 Uiso calc R 1 . . H
C7 .2039(5) 1.6063(4) .5356(4) .0537(10) Uani d . 1 . . C
H7 .2307 1.6095 .6246 .064 Uiso calc R 1 . . H
C8 .2314(4) 1.5016(4) .4727(3) .0438(8) Uani d . 1 . . C
H8 .3211 1.5083 .4668 .053 Uiso calc R 1 . . H
C9 .1357(4) 1.4910(3) .3352(3) .0390(8) Uani d . 1 . . C
H9 .0470 1.4828 .3434 .047 Uiso calc R 1 . . H
C10 .1339(3) 1.6025(4) .2590(3) .0410(8) Uani d . 1 . . C
C11 .1616(5) 1.3822(4) .2691(3) .0524(10) Uani d . 1 . . C
H11A .0927 1.3740 .1876 .063 Uiso calc R 1 . . H
H11B .2451 1.3902 .2517 .063 Uiso calc R 1 . . H
C12 .1660(5) 1.2753(4) .3478(3) .0519(10) Uani d . 1 . . C
H12A .1909 1.2111 .3043 .062 Uiso calc R 1 . . H
H12B .0783 1.2602 .3533 .062 Uiso calc R 1 . . H
C13 .2639(4) 1.2843(3) .4842(3) .0408(8) Uani d . 1 . . C
C14 .2250(4) 1.3914(4) .5447(3) .0424(8) Uani d . 1 . . C
H14 .1320 1.3813 .5394 .051 Uiso calc R 1 . . H
C15 .3035(5) 1.3823(4) .6861(4) .0582(11) Uani d . 1 . . C
H15A .3913 1.4142 .7027 .070 Uiso calc R 1 . . H
H15B .2589 1.4218 .7386 .070 Uiso calc R 1 . . H
C16 .3102(5) 1.2547(4) .7126(3) .0537(11) Uani d . 1 . . C
H16A .2593 1.2358 .7695 .064 Uiso calc R 1 . . H
H16B .4011 1.2314 .7531 .064 Uiso calc R 1 . . H
C17 .2524(4) 1.1927(4) .5825(3) .0436(8) Uani d . 1 . . C
H17 .1579 1.1820 .5698 .052 Uiso calc R 1 . . H
C18 .4057(4) 1.2893(5) .4795(5) .0609(12) Uani d . 1 . . C
H18A .4243 1.2217 .4389 .091 Uiso calc R 1 . . H
H18B .4656 1.2942 .5650 .091 Uiso calc R 1 . . H
H18C .4162 1.3552 .4315 .091 Uiso calc R 1 . . H
C19 .2694(4) 1.6302(4) .2444(5) .0599(12) Uani d . 1 . . C
H19A .2957 1.5696 .1987 .090 Uiso calc R 1 . . H
H19B .3334 1.6381 .3276 .090 Uiso calc R 1 . . H
H19C .2639 1.7003 .1977 .090 Uiso calc R 1 . . H
C20 .3119(4) 1.0738(4) .5832(3) .0463(9) Uani d . 1 . . C
H20 .4079 1.0833 .6065 .056 Uiso calc R 1 . . H
C21 .2671(6) 1.0148(5) .4531(4) .0696(14) Uani d . 1 . . C
H21A .1729 1.0209 .4173 .104 Uiso calc R 1 . . H
H21B .2918 .9357 .4634 .104 Uiso calc R 1 . . H
H21C .3085 1.0505 .3967 .104 Uiso calc R 1 . . H
C22 .2845(4) .9979(4) .6854(4) .0512(10) Uani d . 1 . . C
H22A .2848 1.0450 .7582 .061 Uiso calc R 1 . . H
H22B .1969 .9652 .6509 .061 Uiso calc R 1 . . H
C23 .3830(4) .9025(4) .7313(4) .0506(10) Uani d . 1 . . C
H23A .4695 .9357 .7710 .061 Uiso calc R 1 . . H
H23B .3875 .8592 .6574 .061 Uiso calc R 1 . . H
C24 .3533(4) .8201(4) .8264(3) .0431(9) Uani d . 1 . . C
H24 .2646 .7883 .7882 .052 Uiso calc R 1 . . H
C25 .4510(4) .7234(4) .8664(4) .0512(10) Uani d . 1 . . C
H25 .4499 .6826 .7881 .061 Uiso calc R 1 . . H
C26 .4119(5) .6376(5) .9527(5) .0665(12) Uani d . 1 . . C
H26A .4240 .6712 1.0353 .100 Uiso calc R 1 . . H
H26B .4663 .5707 .9621 .100 Uiso calc R 1 . . H
H26C .3208 .6167 .9150 .100 Uiso calc R 1 . . H
C27 .5931(4) .7633(5) .9299(5) .0678(14) Uani d . 1 . . C
H27A .6240 .8032 .8683 .102 Uiso calc R 1 . . H
H27B .6486 .6984 .9615 .102 Uiso calc R 1 . . H
H27C .5958 .8135 .9998 .102 Uiso calc R 1 . . H
C28 .2567(4) .8735(4) .9903(4) .0469(9) Uani d . 1 . . C
C29 .2819(5) .9406(5) 1.1110(4) .0606(11) Uani d . 1 . . C
H29A .2001 .9525 1.1289 .091 Uiso calc R 1 . . H
H29B .3197 1.0131 1.1011 .091 Uiso calc R 1 . . H
H29C .3421 .8996 1.1805 .091 Uiso calc R 1 . . H
O1W .0684(19) .5921(16) .7944(15) .298(8) Uani d . 1 . . O
H1W .095(5) .658(5) .846(5) .126(14) Uiso d . 1 . . H
H2W .082(5) .520(5) .850(5) .125(14) Uiso d . 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0492 .0322 '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_publ_flag
C1 O2 C2 60.7(3) yes
C28 O3 C24 119.0(3) yes
O2 C1 C2 60.3(3) yes
O2 C1 C10 117.9(3) yes
C2 C1 C10 122.0(4) ?
O2 C1 H1 115.2 ?
C2 C1 H1 115.2 ?
C10 C1 H1 115.2 ?
O2 C2 C1 59.0(3) yes
O2 C2 C3 113.3(3) ?
C1 C2 C3 118.9(3) ?
O2 C2 H2 117.4 ?
C1 C2 H2 117.4 ?
C3 C2 H2 117.4 ?
O1 C3 C4 123.3(4) ?
O1 C3 C2 120.8(4) ?
C4 C3 C2 115.9(4) ?
C5 C4 C3 123.7(4) ?
C5 C4 H4 118.1 ?
C3 C4 H4 118.1 ?
C4 C5 C6 119.7(4) ?
C4 C5 C10 122.9(3) ?
C6 C5 C10 117.3(4) ?
C7 C6 C5 123.3(4) ?
C7 C6 H6 118.4 ?
C5 C6 H6 118.4 ?
C6 C7 C8 122.3(3) ?
C6 C7 H7 118.8 ?
C8 C7 H7 118.8 ?
C7 C8 C14 114.4(3) ?
C7 C8 C9 110.9(3) ?
C14 C8 C9 108.4(3) ?
C7 C8 H8 107.6 ?
C14 C8 H8 107.6 ?
C9 C8 H8 107.6 ?
C11 C9 C8 111.6(3) ?
C11 C9 C10 114.8(3) ?
C8 C9 C10 110.8(3) ?
C11 C9 H9 106.3 ?
C8 C9 H9 106.3 ?
C10 C9 H9 106.3 ?
C5 C10 C1 110.1(3) ?
C5 C10 C19 107.8(4) ?
C1 C10 C19 107.3(3) ?
C5 C10 C9 108.8(3) ?
C1 C10 C9 110.4(3) ?
C19 C10 C9 112.4(3) ?
C12 C11 C9 113.4(3) ?
C12 C11 H11A 108.9 ?
C9 C11 H11A 108.9 ?
C12 C11 H11B 108.9 ?
C9 C11 H11B 108.9 ?
H11A C11 H11B 107.7 ?
C11 C12 C13 112.9(4) ?
C11 C12 H12A 109.0 ?
C13 C12 H12A 109.0 ?
C11 C12 H12B 109.0 ?
C13 C12 H12B 109.0 ?
H12A C12 H12B 107.8 ?
C18 C13 C14 112.7(4) ?
C18 C13 C12 110.3(3) ?
C14 C13 C12 106.6(3) ?
C18 C13 C17 110.0(3) ?
C14 C13 C17 100.1(3) ?
C12 C13 C17 116.9(3) ?
C15 C14 C8 119.2(3) ?
C15 C14 C13 104.3(3) ?
C8 C14 C13 114.0(3) ?
C15 C14 H14 106.1 ?
C8 C14 H14 106.1 ?
C13 C14 H14 106.1 ?
C16 C15 C14 104.0(3) ?
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 ?
C15 C16 C17 107.6(3) ?
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 ?
C20 C17 C16 112.2(3) ?
C20 C17 C13 120.7(3) ?
C16 C17 C13 102.9(3) ?
C20 C17 H17 106.8 ?
C16 C17 H17 106.8 ?
C13 C17 H17 106.8 ?
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 113.6(3) ?
C21 C20 C22 110.4(4) ?
C17 C20 C22 111.1(3) ?
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 ?
C23 C22 C20 113.9(3) ?
C23 C22 H22A 108.8 ?
C20 C22 H22A 108.8 ?
C23 C22 H22B 108.8 ?
C20 C22 H22B 108.8 ?
H22A C22 H22B 107.7 ?
C22 C23 C24 115.3(3) ?
C22 C23 H23A 108.4 ?
C24 C23 H23A 108.4 ?
C22 C23 H23B 108.4 ?
C24 C23 H23B 108.4 ?
H23A C23 H23B 107.5 ?
O3 C24 C25 108.9(3) ?
O3 C24 C23 107.2(3) ?
C25 C24 C23 113.8(3) ?
O3 C24 H24 109.0 ?
C25 C24 H24 109.0 ?
C23 C24 H24 109.0 ?
C24 C25 C27 113.5(4) ?
C24 C25 C26 112.3(4) ?
C27 C25 C26 109.9(4) ?
C24 C25 H25 106.9 ?
C27 C25 H25 106.9 ?
C26 C25 H25 106.9 ?
C25 C26 H26A 109.5 ?
C25 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C25 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
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 ?
O4 C28 O3 124.6(4) ?
O4 C28 C29 124.3(4) ?
O3 C28 C29 111.0(4) ?
C28 C29 H29A 109.5 ?
C28 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C28 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
H1W O1W H2W 111(6) yes
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 . 1.223(5) yes
O2 C1 . 1.431(5) yes
O2 C2 . 1.451(5) yes
O3 C28 . 1.339(4) yes
O3 C24 . 1.462(4) yes
O4 C28 . 1.194(5) yes
C1 C2 . 1.456(6) ?
C1 C10 . 1.526(5) ?
C1 H1 . .9800 ?
C2 C3 . 1.475(6) ?
C2 H2 . .9800 ?
C3 C4 . 1.465(6) ?
C4 C5 . 1.339(6) ?
C4 H4 . .9300 ?
C5 C6 . 1.449(5) ?
C5 C10 . 1.515(6) ?
C6 C7 . 1.342(6) ?
C6 H6 . .9300 ?
C7 C8 . 1.481(6) ?
C7 H7 . .9300 ?
C8 C14 . 1.527(6) ?
C8 C9 . 1.543(5) ?
C8 H8 . .9800 ?
C9 C11 . 1.533(6) ?
C9 C10 . 1.548(5) ?
C9 H9 . .9800 ?
C10 C19 . 1.535(5) ?
C11 C12 . 1.515(6) ?
C11 H11A . .9700 ?
C11 H11B . .9700 ?
C12 C13 . 1.541(5) ?
C12 H12A . .9700 ?
C12 H12B . .9700 ?
C13 C18 . 1.527(5) ?
C13 C14 . 1.535(6) ?
C13 C17 . 1.554(5) ?
C14 C15 . 1.522(5) ?
C14 H14 . .9800 ?
C15 C16 . 1.522(7) ?
C15 H15A . .9700 ?
C15 H15B . .9700 ?
C16 C17 . 1.549(5) ?
C16 H16A . .9700 ?
C16 H16B . .9700 ?
C17 C20 . 1.530(6) ?
C17 H17 . .9800 ?
C18 H18A . .9600 ?
C18 H18B . .9600 ?
C18 H18C . .9600 ?
C19 H19A . .9600 ?
C19 H19B . .9600 ?
C19 H19C . .9600 ?
C20 C21 . 1.524(6) ?
C20 C22 . 1.529(5) ?
C20 H20 . .9800 ?
C21 H21A . .9600 ?
C21 H21B . .9600 ?
C21 H21C . .9600 ?
C22 C23 . 1.509(6) ?
C22 H22A . .9700 ?
C22 H22B . .9700 ?
C23 C24 . 1.525(5) ?
C23 H23A . .9700 ?
C23 H23B . .9700 ?
C24 C25 . 1.509(6) ?
C24 H24 . .9800 ?
C25 C27 . 1.529(6) ?
C25 C26 . 1.526(6) ?
C25 H25 . .9800 ?
C26 H26A . .9600 ?
C26 H26B . .9600 ?
C26 H26C . .9600 ?
C27 H27A . .9600 ?
C27 H27B . .9600 ?
C27 H27C . .9600 ?
C28 C29 . 1.492(6) ?
C29 H29A . .9600 ?
C29 H29B . .9600 ?
C29 H29C . .9600 ?
O1W H1W . .94(5) yes
O1W H2W . 1.03(5) yes
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
O1W H1W O4 . .95(6) 2.15(6) 3.085(18) 174(5)
O1W H2W O1 2_536 1.03(6) 1.78(6) 2.799(18) 170(5)
C1 H1 O1 2_545 .98 2.46 3.430(6) 169
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_publ_flag
C2 O2 C1 C10 112.9(4) yes
C1 O2 C2 C3 -110.8(4) yes
C10 C1 C2 O2 -106.2(4) ?
O2 C1 C2 C3 101.3(4) yes
C10 C1 C2 C3 -4.9(6) ?
O2 C2 C3 O1 -125.7(4) ?
C1 C2 C3 O1 168.1(4) ?
O2 C2 C3 C4 52.0(5) ?
C1 C2 C3 C4 -14.3(6) ?
O1 C3 C4 C5 -168.8(4) ?
C2 C3 C4 C5 13.6(6) ?
C3 C4 C5 C6 -174.0(4) ?
C3 C4 C5 C10 7.6(6) ?
C4 C5 C6 C7 174.4(4) ?
C10 C5 C6 C7 -7.2(6) ?
C5 C6 C7 C8 .2(7) ?
C6 C7 C8 C14 -145.8(4) ?
C6 C7 C8 C9 -22.8(6) ?
C7 C8 C9 C11 -179.3(4) ?
C14 C8 C9 C11 -52.9(4) ?
C7 C8 C9 C10 51.4(4) ?
C14 C8 C9 C10 177.8(3) ?
C4 C5 C10 C1 -25.0(5) ?
C6 C5 C10 C1 156.6(4) ?
C4 C5 C10 C19 91.7(4) ?
C6 C5 C10 C19 -86.7(4) ?
C4 C5 C10 C9 -146.1(4) ?
C6 C5 C10 C9 35.4(4) ?
O2 C1 C10 C5 -47.5(5) ?
C2 C1 C10 C5 23.3(5) ?
O2 C1 C10 C19 -164.6(4) ?
C2 C1 C10 C19 -93.8(4) ?
O2 C1 C10 C9 72.7(4) ?
C2 C1 C10 C9 143.5(4) ?
C11 C9 C10 C5 175.0(3) ?
C8 C9 C10 C5 -57.4(4) ?
C11 C9 C10 C1 54.1(4) ?
C8 C9 C10 C1 -178.3(3) ?
C11 C9 C10 C19 -65.7(4) ?
C8 C9 C10 C19 61.9(4) ?
C8 C9 C11 C12 51.4(5) ?
C10 C9 C11 C12 178.6(4) ?
C9 C11 C12 C13 -53.3(5) ?
C11 C12 C13 C18 -67.5(5) ?
C11 C12 C13 C14 55.1(4) ?
C11 C12 C13 C17 165.9(3) ?
C7 C8 C14 C15 -51.6(5) ?
C9 C8 C14 C15 -175.9(3) ?
C7 C8 C14 C13 -175.6(3) ?
C9 C8 C14 C13 60.0(4) ?
C18 C13 C14 C15 -70.8(4) ?
C12 C13 C14 C15 168.1(3) ?
C17 C13 C14 C15 45.9(4) ?
C18 C13 C14 C8 60.9(4) ?
C12 C13 C14 C8 -60.2(4) ?
C17 C13 C14 C8 177.6(3) ?
C8 C14 C15 C16 -162.1(4) ?
C13 C14 C15 C16 -33.5(4) ?
C14 C15 C16 C17 7.6(5) ?
C15 C16 C17 C20 151.7(4) ?
C15 C16 C17 C13 20.5(5) ?
C18 C13 C17 C20 -47.0(5) ?
C14 C13 C17 C20 -165.7(3) ?
C12 C13 C17 C20 79.8(4) ?
C18 C13 C17 C16 78.9(4) ?
C14 C13 C17 C16 -39.8(4) ?
C12 C13 C17 C16 -154.3(3) ?
C16 C17 C20 C21 -174.5(4) ?
C13 C17 C20 C21 -53.1(5) ?
C16 C17 C20 C22 60.3(4) ?
C13 C17 C20 C22 -178.3(3) yes
C21 C20 C22 C23 77.8(5) ?
C17 C20 C22 C23 -155.3(4) yes
C20 C22 C23 C24 -175.9(4) yes
C28 O3 C24 C25 -103.7(4) ?
C28 O3 C24 C23 132.7(3) ?
C22 C23 C24 O3 -61.7(4) ?
C22 C23 C24 C25 177.9(4) yes
O3 C24 C25 C27 -60.1(4) ?
C23 C24 C25 C27 59.4(5) ?
O3 C24 C25 C26 65.2(5) ?
C23 C24 C25 C26 -175.3(4) yes
C24 O3 C28 O4 -3.0(6) ?
C24 O3 C28 C29 175.4(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21182286
