#------------------------------------------------------------------------------
#$Date: 2025-08-19 09:12:48 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/25/2012566.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_2012566
loop_
_publ_author_name
'Vasuki, G'
'Parthasarathi, V'
'Ramamurthi, K'
'Jindal, D. P'
'Dubey, S'
_publ_section_title
;
 4-(3,17-Dioxoandrost-4-en-16-ylidenemethyl)benzonitrile
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o162
_journal_page_last               o163
_journal_paper_doi               10.1107/S0108270102000197
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C27 H29 N O2'
_chemical_formula_sum            'C27 H29 N O2'
_chemical_formula_weight         399.51
_chemical_name_systematic
;
4-(3,17-Dioxoandrost-4-en-16-ylidenemethyl)benzonitrile
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2bc 2'
_symmetry_space_group_name_H-M   'P 2 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7638(10)
_cell_length_b                   8.4584(10)
_cell_length_c                   33.220(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     2181.5(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF98 (Beurskens et al., 1998)'
_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           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .014
_diffrn_reflns_av_sigmaI/netI    .021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2365
_diffrn_reflns_theta_full        67.91
_diffrn_reflns_theta_max         67.91
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .592
_exptl_absorpt_correction_T_max  .943
_exptl_absorpt_correction_T_min  .842
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .10
_refine_diff_density_max         .14
_refine_diff_density_min         -.12
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .9(5)
_refine_ls_extinction_coef       .0029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          .052
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0491P)²+0.2836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .092
_refine_ls_wR_factor_ref         .105
_reflns_number_gt                1957
_reflns_number_total             2363
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            de1179.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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^)+(0.0491P)^2^+0.2836P] 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^)+(0.0491P)^2^+0.2836P] 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      'P2 21 21'
_cod_database_code               2012566
_cod_database_fobs_code          2012566
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, y+1/2, -z+1/2'
'-x, -y+1/2, z+1/2'
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
C1 -.3161(4) -1.0084(4) -.24648(8) .0751(9) Uani d . 1 . . C
H1A -.4399 -1.0233 -.2456 .090 Uiso calc R 1 . . H
H1B -.2942 -.8955 -.2475 .090 Uiso calc R 1 . . H
C2 -.2469(5) -1.0835(5) -.28461(9) .0905(11) Uani d . 1 . . C
H2A -.2836 -1.1931 -.2857 .109 Uiso calc R 1 . . H
H2B -.2951 -1.0295 -.3078 .109 Uiso calc R 1 . . H
C3 -.0555(5) -1.0768(4) -.28677(9) .0747(9) Uani d . 1 . . C
C4 .0336(4) -1.0807(4) -.24841(9) .0655(8) Uani d . 1 . . C
H4 .1533 -1.0803 -.2488 .079 Uiso calc R 1 . . H
C5 -.0439(4) -1.0847(3) -.21254(8) .0547(7) Uani d . 1 . . C
C6 .0593(4) -1.1122(4) -.17502(7) .0616(7) Uani d . 1 . . C
H6A .1810 -1.1037 -.1813 .074 Uiso calc R 1 . . H
H6B .0378 -1.2184 -.1652 .074 Uiso calc R 1 . . H
C7 .0142(3) -.9940(4) -.14231(7) .0578(7) Uani d . 1 . . C
H7A .0771 -1.0201 -.1180 .069 Uiso calc R 1 . . H
H7B .0494 -.8891 -.1508 .069 Uiso calc R 1 . . H
C8 -.1770(3) -.9931(3) -.13326(7) .0474(6) Uani d . 1 . . C
H8 -.2098 -1.0976 -.1231 .057 Uiso calc R 1 . . H
C9 -.2804(3) -.9595(3) -.17214(7) .0484(6) Uani d . 1 . . C
H9 -.2448 -.8541 -.1811 .058 Uiso calc R 1 . . H
C10 -.2381(4) -1.0745(3) -.20766(7) .0529(6) Uani d . 1 . . C
C11 -.4756(3) -.9482(4) -.16359(8) .0629(8) Uani d . 1 . . C
H11A -.5339 -.9148 -.1880 .075 Uiso calc R 1 . . H
H11B -.5183 -1.0525 -.1567 .075 Uiso calc R 1 . . H
C12 -.5211(4) -.8337(4) -.12970(8) .0639(8) Uani d . 1 . . C
H12A -.4940 -.7264 -.1379 .077 Uiso calc R 1 . . H
H12B -.6436 -.8393 -.1241 .077 Uiso calc R 1 . . H
C13 -.4206(3) -.8750(3) -.09201(8) .0512(6) Uani d . 1 . . C
C14 -.2281(3) -.8698(3) -.10241(7) .0459(6) Uani d . 1 . . C
H14 -.2089 -.7673 -.1154 .055 Uiso calc R 1 . . H
C15 -.1350(4) -.8609(4) -.06158(7) .0559(7) Uani d . 1 . . C
H15A -.1166 -.9655 -.0504 .067 Uiso calc R 1 . . H
H15B -.0249 -.8076 -.0641 .067 Uiso calc R 1 . . H
C16 -.2580(3) -.7666(3) -.03594(7) .0509(6) Uani d . 1 . . C
C17 -.4295(4) -.7627(3) -.05658(8) .0554(7) Uani d . 1 . . C
C18 -.4790(4) -1.0340(4) -.07394(10) .0715(9) Uani d . 1 . . C
H18A -.4769 -1.1140 -.0944 .107 Uiso calc R 1 . . H
H18B -.5940 -1.0236 -.0636 .107 Uiso calc R 1 . . H
H18C -.4026 -1.0634 -.0525 .107 Uiso calc R 1 . . H
C19 -.3070(4) -1.2417(3) -.19975(9) .0699(9) Uani d . 1 . . C
H19A -.2571 -1.2823 -.1754 .105 Uiso calc R 1 . . H
H19B -.2771 -1.3093 -.2219 .105 Uiso calc R 1 . . H
H19C -.4300 -1.2380 -.1970 .105 Uiso calc R 1 . . H
C20 -.2409(3) -.6956(3) -.00009(8) .0516(6) Uani d . 1 . . C
H20 -.3419 -.6517 .0099 .062 Uiso calc R 1 . . H
C21 -.0912(4) -.6756(3) .02589(7) .0512(6) Uani d . 1 . . C
C22 .0775(4) -.7068(4) .01401(7) .0601(7) Uani d . 1 . . C
H22 .0978 -.7482 -.0115 .072 Uiso calc R 1 . . H
C23 .2143(4) -.6777(4) .03905(7) .0643(8) Uani d . 1 . . C
H23 .3261 -.6975 .0303 .077 Uiso calc R 1 . . H
C24 .1854(4) -.6187(3) .07737(7) .0571(7) Uani d . 1 . . C
C25 .0199(4) -.5861(4) .08986(7) .0615(8) Uani d . 1 . . C
H25 .0005 -.5454 .1155 .074 Uiso calc R 1 . . H
C26 -.1163(4) -.6138(3) .06447(7) .0578(7) Uani d . 1 . . C
H26 -.2275 -.5910 .0731 .069 Uiso calc R 1 . . H
C27 .3309(5) -.5952(4) .10370(9) .0690(9) Uani d . 1 . . C
N28 .4465(5) -.5835(4) .12435(9) .0941(10) Uani d . 1 . . N
O29 -.5539(3) -.6869(3) -.04586(6) .0787(7) Uani d . 1 . . O
O30 .0211(4) -1.0746(3) -.31863(6) .1015(9) 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 .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'
N N .0311 .0180 '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
C2 C1 C10 114.2(3) yes
C2 C1 H1A 108.7 ?
C10 C1 H1A 108.7 ?
C2 C1 H1B 108.7 ?
C10 C1 H1B 108.7 ?
H1A C1 H1B 107.6 ?
C3 C2 C1 112.2(3) ?
C3 C2 H2A 109.2 ?
C1 C2 H2A 109.2 ?
C3 C2 H2B 109.2 ?
C1 C2 H2B 109.2 ?
H2A C2 H2B 107.9 ?
O30 C3 C4 122.2(3) yes
O30 C3 C2 122.1(3) ?
C4 C3 C2 115.6(3) ?
C5 C4 C3 124.8(3) ?
C5 C4 H4 117.6 ?
C3 C4 H4 117.6 ?
C4 C5 C6 120.4(3) ?
C4 C5 C10 122.7(3) ?
C6 C5 C10 116.8(2) ?
C5 C6 C7 111.7(2) ?
C5 C6 H6A 109.3 ?
C7 C6 H6A 109.3 ?
C5 C6 H6B 109.3 ?
C7 C6 H6B 109.3 ?
H6A C6 H6B 107.9 ?
C8 C7 C6 111.8(2) ?
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 ?
C7 C8 C14 113.2(2) ?
C7 C8 C9 110.1(2) ?
C14 C8 C9 107.6(2) ?
C7 C8 H8 108.6 ?
C14 C8 H8 108.6 ?
C9 C8 H8 108.6 ?
C11 C9 C8 111.5(2) ?
C11 C9 C10 112.5(2) ?
C8 C9 C10 114.0(2) ?
C11 C9 H9 106.0 ?
C8 C9 H9 106.0 ?
C10 C9 H9 106.0 ?
C5 C10 C1 108.9(2) ?
C5 C10 C19 108.2(2) ?
C1 C10 C19 110.1(2) ?
C5 C10 C9 108.9(2) ?
C1 C10 C9 109.0(2) ?
C19 C10 C9 111.8(2) ?
C12 C11 C9 113.7(2) ?
C12 C11 H11A 108.8 ?
C9 C11 H11A 108.8 ?
C12 C11 H11B 108.8 ?
C9 C11 H11B 108.8 ?
H11A C11 H11B 107.7 ?
C13 C12 C11 110.1(2) ?
C13 C12 H12A 109.6 ?
C11 C12 H12A 109.6 ?
C13 C12 H12B 109.6 ?
C11 C12 H12B 109.6 ?
H12A C12 H12B 108.2 ?
C17 C13 C12 118.2(2) ?
C17 C13 C14 101.6(2) ?
C12 C13 C14 108.0(2) ?
C17 C13 C18 103.4(2) ?
C12 C13 C18 111.8(2) ?
C14 C13 C18 113.6(2) ?
C8 C14 C13 112.8(2) ?
C8 C14 C15 120.5(2) ?
C13 C14 C15 105.1(2) ?
C8 C14 H14 105.8 ?
C13 C14 H14 105.8 ?
C15 C14 H14 105.8 ?
C16 C15 C14 103.1(2) ?
C16 C15 H15A 111.1 ?
C14 C15 H15A 111.1 ?
C16 C15 H15B 111.1 ?
C14 C15 H15B 111.1 ?
H15A C15 H15B 109.1 ?
C20 C16 C17 119.0(2) ?
C20 C16 C15 132.5(2) ?
C17 C16 C15 108.4(2) ?
O29 C17 C16 125.8(2) ?
O29 C17 C13 126.6(3) ?
C16 C17 C13 107.5(2) ?
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 ?
C16 C20 C21 131.1(2) ?
C16 C20 H20 114.4 ?
C21 C20 H20 114.4 ?
C22 C21 C26 117.5(2) ?
C22 C21 C20 124.0(2) ?
C26 C21 C20 118.4(3) ?
C23 C22 C21 121.5(2) ?
C23 C22 H22 119.3 ?
C21 C22 H22 119.3 ?
C22 C23 C24 119.8(3) ?
C22 C23 H23 120.1 ?
C24 C23 H23 120.1 ?
C25 C24 C23 120.0(3) ?
C25 C24 C27 121.3(2) ?
C23 C24 C27 118.7(3) ?
C26 C25 C24 119.9(2) ?
C26 C25 H25 120.0 ?
C24 C25 H25 120.0 ?
C25 C26 C21 121.3(3) ?
C25 C26 H26 119.3 ?
C21 C26 H26 119.3 ?
N28 C27 C24 177.1(3) ?
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 . 1.516(4) yes
C1 C10 . 1.531(4) ?
C1 H1A . .9700 ?
C1 H1B . .9700 ?
C2 C3 . 1.489(5) ?
C2 H2A . .9700 ?
C2 H2B . .9700 ?
C3 O30 . 1.214(4) yes
C3 C4 . 1.450(4) ?
C4 C5 . 1.335(4) ?
C4 H4 . .9300 ?
C5 C6 . 1.500(4) ?
C5 C10 . 1.519(4) ?
C6 C7 . 1.518(4) ?
C6 H6A . .9700 ?
C6 H6B . .9700 ?
C7 C8 . 1.514(4) ?
C7 H7A . .9700 ?
C7 H7B . .9700 ?
C8 C14 . 1.515(3) ?
C8 C9 . 1.547(3) ?
C8 H8 . .9800 ?
C9 C11 . 1.545(4) ?
C9 C10 . 1.564(3) ?
C9 H9 . .9800 ?
C10 C19 . 1.534(4) ?
C11 C12 . 1.527(4) ?
C11 H11A . .9700 ?
C11 H11B . .9700 ?
C12 C13 . 1.516(4) ?
C12 H12A . .9700 ?
C12 H12B . .9700 ?
C13 C17 . 1.515(4) ?
C13 C14 . 1.535(4) ?
C13 C18 . 1.541(4) ?
C14 C15 . 1.539(3) ?
C14 H14 . .9800 ?
C15 C16 . 1.508(4) ?
C15 H15A . .9700 ?
C15 H15B . .9700 ?
C16 C20 . 1.340(4) ?
C16 C17 . 1.498(4) ?
C17 O29 . 1.212(3) yes
C18 H18A . .9600 ?
C18 H18B . .9600 ?
C18 H18C . .9600 ?
C19 H19A . .9600 ?
C19 H19B . .9600 ?
C19 H19C . .9600 ?
C20 C21 . 1.457(4) ?
C20 H20 . .9300 ?
C21 C22 . 1.393(4) ?
C21 C26 . 1.397(3) ?
C22 C23 . 1.372(4) ?
C22 H22 . .9300 ?
C23 C24 . 1.386(4) ?
C23 H23 . .9300 ?
C24 C25 . 1.378(4) ?
C24 C27 . 1.442(4) ?
C25 C26 . 1.373(4) ?
C25 H25 . .9300 ?
C26 H26 . .9300 ?
C27 N28 . 1.134(4) ?
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
C10 C1 C2 C3 -54.1(4) yes
C1 C2 C3 O30 -152.4(3) ?
C1 C2 C3 C4 30.5(5) yes
O30 C3 C4 C5 -179.3(3) ?
C2 C3 C4 C5 -2.2(5) yes
C3 C4 C5 C6 171.1(3) ?
C3 C4 C5 C10 -4.3(5) yes
C4 C5 C6 C7 132.3(3) ?
C10 C5 C6 C7 -52.1(4) ?
C5 C6 C7 C8 54.9(3) ?
C6 C7 C8 C14 -176.7(2) ?
C6 C7 C8 C9 -56.2(3) ?
C7 C8 C9 C11 -176.7(2) ?
C14 C8 C9 C11 -52.9(3) ?
C7 C8 C9 C10 54.5(3) ?
C14 C8 C9 C10 178.3(2) ?
C4 C5 C10 C1 -17.7(4) yes
C6 C5 C10 C1 166.8(2) ?
C4 C5 C10 C19 101.9(3) ?
C6 C5 C10 C19 -73.6(3) ?
C4 C5 C10 C9 -136.4(3) ?
C6 C5 C10 C9 48.0(3) ?
C2 C1 C10 C5 46.1(4) yes
C2 C1 C10 C19 -72.3(4) ?
C2 C1 C10 C9 164.8(3) ?
C11 C9 C10 C5 -177.2(2) ?
C8 C9 C10 C5 -48.9(3) ?
C11 C9 C10 C1 64.2(3) ?
C8 C9 C10 C1 -167.6(2) ?
C11 C9 C10 C19 -57.7(3) ?
C8 C9 C10 C19 70.6(3) ?
C8 C9 C11 C12 51.8(3) ?
C10 C9 C11 C12 -178.6(2) ?
C9 C11 C12 C13 -54.0(3) ?
C11 C12 C13 C17 172.1(2) ?
C11 C12 C13 C14 57.6(3) ?
C11 C12 C13 C18 -68.1(3) ?
C7 C8 C14 C13 -177.4(2) ?
C9 C8 C14 C13 60.8(3) ?
C7 C8 C14 C15 -52.2(3) ?
C9 C8 C14 C15 -174.1(2) ?
C17 C13 C14 C8 170.9(2) ?
C12 C13 C14 C8 -64.0(3) ?
C18 C13 C14 C8 60.6(3) ?
C17 C13 C14 C15 37.8(3) ?
C12 C13 C14 C15 162.9(2) ?
C18 C13 C14 C15 -72.5(3) ?
C8 C14 C15 C16 -161.7(2) ?
C13 C14 C15 C16 -33.1(3) ?
C14 C15 C16 C20 -166.8(3) ?
C14 C15 C16 C17 15.3(3) ?
C20 C16 C17 O29 7.9(4) ?
C15 C16 C17 O29 -173.9(3) ?
C20 C16 C17 C13 -169.9(2) ?
C15 C16 C17 C13 8.3(3) ?
C12 C13 C17 O29 36.0(4) ?
C14 C13 C17 O29 154.0(3) ?
C18 C13 C17 O29 -88.1(4) ?
C12 C13 C17 C16 -146.2(2) ?
C14 C13 C17 C16 -28.2(3) ?
C18 C13 C17 C16 89.7(3) ?
C17 C16 C20 C21 -177.5(3) ?
C15 C16 C20 C21 4.8(5) ?
C16 C20 C21 C22 11.7(5) ?
C16 C20 C21 C26 -171.7(3) ?
C26 C21 C22 C23 -.2(4) ?
C20 C21 C22 C23 176.4(3) ?
C21 C22 C23 C24 1.2(5) ?
C22 C23 C24 C25 -1.5(5) ?
C22 C23 C24 C27 177.5(3) ?
C23 C24 C25 C26 .7(4) ?
C27 C24 C25 C26 -178.2(3) ?
C24 C25 C26 C21 .3(4) ?
C22 C21 C26 C25 -.5(4) ?
C20 C21 C26 C25 -177.4(3) ?
C25 C24 C27 N28 116(7) ?
C23 C24 C27 N28 -63(7) ?
C17 C16 C20 H20 2.5 ?
C15 C16 C20 H20 -175.2 ?
H8 C8 C9 H9 179.5 ?
H14 C14 C13 C18 175.8 ?
C19 C10 C13 C18 7.4(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21181880
2 PubChem 12992416
