#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/79/2007968.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_2007968
loop_
_publ_author_name
'Addlagatta Anthony'
'Mariusz Jaskolski'
'Ashwini Nangia'
'Gautam R. Desiraju'
_publ_section_title
;
 17,17-Ethylenedioxyandrost-4-ene-3,6-dione and
 17,17-Ethylenedioxyandrosta-1,4-diene-3,6-dione
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1894
_journal_page_last               1898
_journal_paper_doi               10.1107/S0108270198008385
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C21 H28 O4'
_chemical_formula_sum            'C21 H28 O4'
_chemical_formula_weight         344.43
_chemical_melting_point          435
_chemical_name_common            17-Ethylenedioxyandrost-4-ene-3,6-dione
_chemical_name_systematic
;
17-Ethylenedioxyandrost-4-ene-3,6-dione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.162(2)
_cell_length_b                   9.919(2)
_cell_length_c                   22.021(4)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      7.5
_cell_volume                     1782.8(7)
_computing_cell_refinement       'Kuma (1989) KM-4 system'
_computing_data_collection       'Kuma (1989) KM-4 system'
_computing_data_reduction        'Kuma (1989) KM-4 system'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'KM-4 diffractometer'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1929
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        'less than 1.7'
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    H_atoms_fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_obs          0.0331
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0430P)²+0.3994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0981
_refine_ls_wR_factor_obs         0.0829
_reflns_number_observed          1466
_reflns_number_total             1929
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1285.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '435 K' was changed to '435' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '435 K' was changed to '435' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.3994P] 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^)+(0.0430P)^2^+0.3994P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007968
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.5600(3) 0.6362(3) 0.12146(13) 0.0501(8) Uani d . 1 . C
H11 0.6485(3) 0.5709(3) 0.12064(13) 0.054 Uiso calc R 1 . H
H12 0.5878(3) 0.7077(3) 0.09326(13) 0.056 Uiso calc R 1 . H
C2 0.5488(4) 0.6957(3) 0.18524(13) 0.0534(8) Uani d . 1 . C
H21 0.5409(4) 0.6229(3) 0.21451(13) 0.059 Uiso calc R 1 . H
H22 0.6482(4) 0.7457(3) 0.19383(13) 0.054 Uiso calc R 1 . H
C3 0.4060(4) 0.7863(3) 0.19264(12) 0.0477(7) Uani d . 1 . C
O3 0.4061(3) 0.8821(2) 0.22696(10) 0.0702(7) Uani d . 1 . O
C4 0.2588(4) 0.7510(3) 0.15771(12) 0.0415(6) Uani d . 1 . C
H41 0.1631(4) 0.7996(3) 0.16460(12) 0.052 Uiso calc R 1 . H
C5 0.2562(3) 0.6526(3) 0.11665(11) 0.0341(6) Uani d . 1 . C
C6 0.0969(3) 0.6244(3) 0.08499(12) 0.0406(6) Uani d . 1 . C
O6 -0.0312(3) 0.6391(3) 0.11059(10) 0.0752(8) Uani d . 1 . O
C7 0.1056(3) 0.5868(3) 0.01967(12) 0.0421(7) Uani d . 1 . C
H71 0.1118(3) 0.6688(3) -0.00424(12) 0.066 Uiso calc R 1 . H
H72 0.0048(3) 0.5411(3) 0.00871(12) 0.040 Uiso calc R 1 . H
C8 0.2497(3) 0.4964(3) 0.00243(11) 0.0317(5) Uani d . 1 . C
H81 0.2313(3) 0.4063(3) 0.01937(11) 0.026 Uiso calc R 1 . H
C9 0.4094(3) 0.5536(3) 0.02886(10) 0.0336(6) Uani d . 1 . C
H91 0.4197(3) 0.6455(3) 0.01288(10) 0.042 Uiso calc R 1 . H
C10 0.4029(3) 0.5673(3) 0.09949(11) 0.0341(6) Uani d . 1 . C
C11 0.5604(3) 0.4768(3) 0.00680(13) 0.0469(7) Uani d . 1 . C
H111 0.5614(3) 0.3882(3) 0.02538(13) 0.046 Uiso calc R 1 . H
H112 0.6580(3) 0.5242(3) 0.02011(13) 0.061 Uiso calc R 1 . H
C12 0.5664(3) 0.4607(3) -0.06248(13) 0.0470(7) Uani d . 1 . C
H121 0.5819(3) 0.5483(3) -0.08119(13) 0.055 Uiso calc R 1 . H
H122 0.6588(3) 0.4043(3) -0.07348(13) 0.047 Uiso calc R 1 . H
C13 0.4098(3) 0.3979(3) -0.08605(11) 0.0380(6) Uani d . 1 . C
C14 0.2650(3) 0.4850(3) -0.06601(11) 0.0340(6) Uani d . 1 . C
H141 0.2864(3) 0.5762(3) -0.08120(11) 0.032 Uiso calc R 1 . H
C15 0.1203(4) 0.4304(3) -0.10253(12) 0.0459(7) Uani d . 1 . C
H151 0.0390(4) 0.5002(3) -0.10925(12) 0.068 Uiso calc R 1 . H
H152 0.0690(4) 0.3553(3) -0.08169(12) 0.044 Uiso calc R 1 . H
C16 0.1970(4) 0.3844(3) -0.16311(13) 0.0526(8) Uani d . 1 . C
H161 0.1678(4) 0.2915(3) -0.17169(13) 0.077 Uiso calc R 1 . H
H162 0.1587(4) 0.4406(3) -0.19625(13) 0.057 Uiso calc R 1 . H
C17 0.3829(4) 0.3982(3) -0.15549(12) 0.0445(7) Uani d . 1 . C
C18 0.3955(4) 0.2508(3) -0.06486(14) 0.0525(8) Uani d . 1 . C
H181 0.2957(4) 0.2125(3) -0.08018(14) 0.054 Uiso calc R 1 . H
H182 0.3948(4) 0.2478(3) -0.02129(14) 0.067 Uiso calc R 1 . H
H183 0.4872(4) 0.2001(3) -0.07989(14) 0.106 Uiso calc R 1 . H
C19 0.3814(4) 0.4303(3) 0.13107(12) 0.0500(8) Uani d . 1 . C
H191 0.4725(4) 0.3731(3) 0.12126(12) 0.061 Uiso calc R 1 . H
H192 0.2817(4) 0.3889(3) 0.11746(12) 0.070 Uiso calc R 1 . H
H193 0.3768(4) 0.4434(3) 0.17424(12) 0.091 Uiso calc R 1 . H
O20 0.4403(3) 0.5214(2) -0.18064(8) 0.0532(6) Uani d . 1 . O
C21 0.5015(5) 0.4879(4) -0.23954(14) 0.0650(10) Uani d . 1 . C
H211 0.5828(5) 0.5527(4) -0.25307(14) 0.087 Uiso calc R 1 . H
H212 0.4138(5) 0.4833(4) -0.26920(14) 0.084 Uiso calc R 1 . H
C22 0.5756(4) 0.3538(4) -0.22903(14) 0.0685(10) Uani d . 1 . C
H221 0.5796(4) 0.3016(4) -0.26627(14) 0.069 Uiso calc R 1 . H
H222 0.6856(4) 0.3619(4) -0.21273(14) 0.081 Uiso calc R 1 . H
O23 0.4679(3) 0.2940(2) -0.18604(10) 0.0636(7) Uani d . 1 . O
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_publ_flag
C2 C1 C10 114.4(2) yes
C2 C1 H11 108.7(2) ?
C10 C1 H11 108.7(2) ?
C2 C1 H12 108.7(2) ?
C10 C1 H12 108.66(15) ?
H11 C1 H12 107.6 ?
C3 C2 C1 112.5(2) yes
C3 C2 H21 109.1(2) ?
C1 C2 H21 109.1(2) ?
C3 C2 H22 109.1(2) ?
C1 C2 H22 109.1(2) ?
H21 C2 H22 107.8 ?
O3 C3 C4 120.9(3) yes
O3 C3 C2 122.9(3) yes
C4 C3 C2 116.2(2) yes
C5 C4 C3 122.9(3) yes
C5 C4 H41 118.5(2) ?
C3 C4 H41 118.5(2) ?
C4 C5 C6 117.8(2) yes
C4 C5 C10 124.5(2) ?
C6 C5 C10 117.7(2) ?
O6 C6 C7 121.8(3) yes
O6 C6 C5 121.0(2) yes
C7 C6 C5 117.0(2) yes
C6 C7 C8 115.1(2) ?
C6 C7 H71 108.5(2) ?
C8 C7 H71 108.49(15) ?
C6 C7 H72 108.5(2) ?
C8 C7 H72 108.49(14) ?
H71 C7 H72 107.5 ?
C14 C8 C7 110.7(2) ?
C14 C8 C9 109.5(2) ?
C7 C8 C9 110.0(2) ?
C14 C8 H81 108.83(14) ?
C7 C8 H81 108.83(15) ?
C9 C8 H81 108.83(13) ?
C11 C9 C8 112.3(2) ?
C11 C9 C10 112.8(2) ?
C8 C9 C10 112.4(2) ?
C11 C9 H91 106.26(15) ?
C8 C9 H91 106.26(13) ?
C10 C9 H91 106.26(14) ?
C5 C10 C1 109.5(2) ?
C5 C10 C19 106.9(2) ?
C1 C10 C19 110.3(2) ?
C5 C10 C9 108.9(2) ?
C1 C10 C9 108.9(2) ?
C19 C10 C9 112.2(2) ?
C9 C11 C12 113.2(2) ?
C9 C11 H111 108.94(15) ?
C12 C11 H111 108.9(2) ?
C9 C11 H112 108.94(15) ?
C12 C11 H112 108.9(2) ?
H111 C11 H112 107.8 ?
C13 C12 C11 110.9(2) ?
C13 C12 H121 109.5(2) ?
C11 C12 H121 109.5(2) ?
C13 C12 H122 109.46(15) ?
C11 C12 H122 109.5(2) ?
H121 C12 H122 108.0 ?
C12 C13 C14 108.7(2) ?
C12 C13 C18 110.5(3) ?
C14 C13 C18 113.0(2) ?
C12 C13 C17 117.3(2) ?
C14 C13 C17 100.0(2) ?
C18 C13 C17 107.0(2) ?
C8 C14 C15 119.1(2) ?
C8 C14 C13 113.1(2) ?
C15 C14 C13 104.2(2) ?
C8 C14 H141 106.56(14) ?
C15 C14 H141 106.6(2) ?
C13 C14 H141 106.56(13) ?
C14 C15 C16 104.3(2) ?
C14 C15 H151 110.9(2) ?
C16 C15 H151 110.9(2) ?
C14 C15 H152 110.90(15) ?
C16 C15 H152 110.9(2) ?
H151 C15 H152 108.9 ?
C17 C16 C15 106.3(2) ?
C17 C16 H161 110.5(2) ?
C15 C16 H161 110.5(2) ?
C17 C16 H162 110.5(2) ?
C15 C16 H162 110.5(2) ?
H161 C16 H162 108.7 ?
O23 C17 O20 106.3(2) ?
O23 C17 C16 111.6(2) ?
O20 C17 C16 111.2(3) ?
O23 C17 C13 113.5(2) ?
O20 C17 C13 109.9(2) ?
C16 C17 C13 104.4(2) ?
C13 C18 H181 109.5(2) ?
C13 C18 H182 109.5(2) ?
H181 C18 H182 109.5 ?
C13 C18 H183 109.5(2) ?
H181 C18 H183 109.5 ?
H182 C18 H183 109.5 ?
C10 C19 H191 109.5(2) ?
C10 C19 H192 109.5(2) ?
H191 C19 H192 109.5 ?
C10 C19 H193 109.47(14) ?
H191 C19 H193 109.5 ?
H192 C19 H193 109.5 ?
C17 O20 C21 105.6(2) ?
O20 C21 C22 102.1(3) ?
O20 C21 H211 111.3(2) ?
C22 C21 H211 111.3(2) ?
O20 C21 H212 111.3(2) ?
C22 C21 H212 111.3(2) ?
H211 C21 H212 109.2 ?
O23 C22 C21 103.1(3) ?
O23 C22 H221 111.1(2) ?
C21 C22 H221 111.1(2) ?
O23 C22 H222 111.1(2) ?
C21 C22 H222 111.1(2) ?
H221 C22 H222 109.1 ?
C17 O23 C22 108.4(2) ?
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 . 1.527(4) yes
C1 C10 . 1.531(4) yes
C1 H11 . 0.97 ?
C1 H12 . 0.97 ?
C2 C3 . 1.480(4) yes
C2 H21 . 0.97 ?
C2 H22 . 0.97 ?
C3 O3 . 1.214(3) yes
C3 C4 . 1.469(4) yes
C4 C5 . 1.330(4) yes
C4 H41 . 0.93 ?
C5 C6 . 1.502(4) yes
C5 C10 . 1.514(4) yes
C6 O6 . 1.197(3) yes
C6 C7 . 1.488(3) yes
C7 C8 . 1.527(4) ?
C7 H71 . 0.97 ?
C7 H72 . 0.97 ?
C8 C14 . 1.516(3) ?
C8 C9 . 1.536(3) ?
C8 H81 . 0.98 ?
C9 C11 . 1.528(4) ?
C9 C10 . 1.562(3) ?
C9 H91 . 0.98 ?
C10 C19 . 1.536(4) ?
C11 C12 . 1.535(4) ?
C11 H111 . 0.97 ?
C11 H112 . 0.97 ?
C12 C13 . 1.514(4) ?
C12 H121 . 0.97 ?
C12 H122 . 0.97 ?
C13 C14 . 1.529(4) ?
C13 C18 . 1.537(4) ?
C13 C17 . 1.545(4) ?
C14 C15 . 1.527(4) ?
C14 H141 . 0.98 ?
C15 C16 . 1.543(4) ?
C15 H151 . 0.97 ?
C15 H152 . 0.97 ?
C16 C17 . 1.532(5) ?
C16 H161 . 0.97 ?
C16 H162 . 0.97 ?
C17 O23 . 1.415(3) ?
C17 O20 . 1.421(3) ?
C18 H181 . 0.96 ?
C18 H182 . 0.96 ?
C18 H183 . 0.96 ?
C19 H191 . 0.96 ?
C19 H192 . 0.96 ?
C19 H193 . 0.96 ?
O20 C21 . 1.429(4) ?
C21 C22 . 1.480(5) ?
C21 H211 . 0.97 ?
C21 H212 . 0.97 ?
C22 O23 . 1.422(4) ?
C22 H221 . 0.97 ?
C22 H222 . 0.97 ?
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
C1 H11 O6 1_655 0.97 2.71 3.345(4) 124
C2 H21 O3 3_645 0.97 2.75 3.681(3) 162
C4 H41 O20 4_465 0.93 2.57 3.480(4) 167
C16 H161 O3 2_564 0.97 2.88 3.682(4) 140
C16 H162 O3 4_465 0.97 2.79 3.603(4) 141
C19 H193 O3 3_645 0.96 2.87 3.607(2) 134
C21 H211 O3 4_565 0.97 2.78 3.556(5) 138
C21 H211 O23 3_654 0.97 2.77 3.459(4) 128
C22 H221 O6 2_564 0.97 2.80 3.5510(10) 135
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
C10 C1 C2 C3 -52.5(4)
C1 C2 C3 O3 -149.4(3)
C1 C2 C3 C4 33.1(4)
O3 C3 C4 C5 175.4(3)
C2 C3 C4 C5 -7.0(4)
C3 C4 C5 C6 178.6(2)
C3 C4 C5 C10 -1.5(4)
C4 C5 C6 O6 -33.1(4)
C10 C5 C6 O6 147.1(3)
C4 C5 C6 C7 142.9(3)
C10 C5 C6 C7 -37.0(3)
O6 C6 C7 C8 -146.0(3)
C5 C6 C7 C8 38.1(4)
C6 C7 C8 C14 -169.7(2)
C6 C7 C8 C9 -48.5(3)
C14 C8 C9 C11 -51.2(3)
C7 C8 C9 C11 -173.2(2)
C14 C8 C9 C10 -179.6(2)
C7 C8 C9 C10 58.4(3)
C4 C5 C10 C1 -16.5(3)
C6 C5 C10 C1 163.4(2)
C4 C5 C10 C19 103.0(3)
C6 C5 C10 C19 -77.1(3)
C4 C5 C10 C9 -135.5(3)
C6 C5 C10 C9 44.3(3)
C2 C1 C10 C5 42.7(3)
C2 C1 C10 C19 -74.8(3)
C2 C1 C10 C9 161.7(2)
C11 C9 C10 C5 176.1(2)
C8 C9 C10 C5 -55.7(3)
C11 C9 C10 C1 56.7(3)
C8 C9 C10 C1 -175.1(2)
C11 C9 C10 C19 -65.7(3)
C8 C9 C10 C19 62.5(3)
C8 C9 C11 C12 50.8(3)
C10 C9 C11 C12 179.0(2)
C9 C11 C12 C13 -53.8(4)
C11 C12 C13 C14 56.8(3)
C11 C12 C13 C18 -67.8(3)
C11 C12 C13 C17 169.2(2)
C7 C8 C14 C15 -58.4(3)
C9 C8 C14 C15 -179.9(2)
C7 C8 C14 C13 178.8(2)
C9 C8 C14 C13 57.2(3)
C12 C13 C14 C8 -60.5(3)
C18 C13 C14 C8 62.6(3)
C17 C13 C14 C8 176.0(2)
C12 C13 C14 C15 168.7(2)
C18 C13 C14 C15 -68.2(3)
C17 C13 C14 C15 45.2(3)
C8 C14 C15 C16 -159.8(2)
C13 C14 C15 C16 -32.7(3)
C14 C15 C16 C17 6.8(3)
C15 C16 C17 O23 144.1(2)
C15 C16 C17 O20 -97.4(3)
C15 C16 C17 C13 21.1(3)
C12 C13 C17 O23 80.6(3)
C14 C13 C17 O23 -162.1(2)
C18 C13 C17 O23 -44.2(3)
C12 C13 C17 O20 -38.4(3)
C14 C13 C17 O20 78.9(3)
C18 C13 C17 O20 -163.1(2)
C12 C13 C17 C16 -157.7(3)
C14 C13 C17 C16 -40.4(3)
C18 C13 C17 C16 77.5(3)
O23 C17 O20 C21 23.4(3)
C16 C17 O20 C21 -98.3(3)
C13 C17 O20 C21 146.6(3)
C17 O20 C21 C22 -36.6(3)
O20 C21 C22 O23 35.9(3)
O20 C17 O23 C22 0.1(3)
C16 C17 O23 C22 121.5(3)
C13 C17 O23 C22 -120.9(3)
C21 C22 O23 C17 -22.5(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8958974
