#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/44/2224447.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_2224447
loop_
_publ_author_name
'Jabli, Hind'
'Kandri Rodi, Y.'
'Saffon, Natalie'
'Essassi, El Mokhtar'
'Ng, Seik Weng'
_publ_section_title
;
 3-Allyl-1,5-dibenzyl-1,5-benzodiazepine-2,4-dione
;
_journal_coeditor_code           SJ2680
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3150
_journal_paper_doi               10.1107/S160053680904851X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H24 N2 O2'
_chemical_formula_moiety         'C26 H24 N2 O2'
_chemical_formula_sum            'C26 H24 N2 O2'
_chemical_formula_weight         396.47
_chemical_name_systematic
;
3-Allyl-1,5-dibenzyl-1,5-benzodiazepine-2,4-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.9960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2603(4)
_cell_length_b                   14.0037(6)
_cell_length_c                   16.2249(7)
_cell_measurement_reflns_used    4269
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     2102.74(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27620
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0487P)²+0.4140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                2934
_reflns_number_total             4820
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2680.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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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        2102.7(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224447
_cod_database_fobs_code          2224447
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.49018(14) 0.26136(9) 0.33899(7) 0.0470(3) Uani d . 1 . .
O O2 0.33507(16) 0.40157(8) 0.16934(7) 0.0498(4) Uani d . 1 . .
N N1 0.50477(15) 0.15481(9) 0.23332(8) 0.0330(3) Uani d . 1 . .
N N2 0.37563(15) 0.26484(9) 0.09974(7) 0.0320(3) Uani d . 1 . .
C C1 0.43555(19) 0.22301(11) 0.27747(10) 0.0348(4) Uani d . 1 . .
C C2 0.33193(19) 0.31439(11) 0.16711(9) 0.0350(4) Uani d . 1 . .
C C3 0.28998(18) 0.25375(11) 0.24091(9) 0.0336(4) Uani d . 1 . .
H H3 0.2349 0.1963 0.2210 0.040 Uiso calc R 1 . .
C C4 0.2006(2) 0.30886(12) 0.30184(10) 0.0409(4) Uani d . 1 . .
H H4A 0.1979 0.2725 0.3541 0.049 Uiso calc R 1 . .
H H4B 0.2479 0.3709 0.3139 0.049 Uiso calc R 1 . .
C C5 0.0492(2) 0.32639(13) 0.27024(11) 0.0485(5) Uani d . 1 . .
H H5 0.0365 0.3419 0.2135 0.058 Uiso calc R 1 . .
C C6 -0.0667(3) 0.32235(16) 0.31310(14) 0.0658(6) Uani d . 1 . .
H H6A -0.0595 0.3071 0.3701 0.079 Uiso calc R 1 . .
H H6B -0.1585 0.3347 0.2874 0.079 Uiso calc R 1 . .
C C7 0.43855(17) 0.10939(11) 0.16252(9) 0.0294(3) Uani d . 1 . .
C C8 0.37894(16) 0.16300(10) 0.09694(9) 0.0285(3) Uani d . 1 . .
C C9 0.32362(17) 0.11561(12) 0.02736(9) 0.0332(4) Uani d . 1 . .
H H9 0.2852 0.1515 -0.0180 0.040 Uiso calc R 1 . .
C C10 0.32381(18) 0.01744(12) 0.02331(10) 0.0371(4) Uani d . 1 . .
H H10 0.2853 -0.0140 -0.0245 0.045 Uiso calc R 1 . .
C C11 0.38017(18) -0.03554(12) 0.08892(10) 0.0361(4) Uani d . 1 . .
H H11 0.3788 -0.1033 0.0866 0.043 Uiso calc R 1 . .
C C12 0.43813(17) 0.01011(11) 0.15748(10) 0.0331(4) Uani d . 1 . .
H H12 0.4784 -0.0265 0.2019 0.040 Uiso calc R 1 . .
C C13 0.65246(19) 0.12564(13) 0.25940(10) 0.0407(4) Uani d . 1 . .
H H13A 0.6512 0.0580 0.2772 0.049 Uiso calc R 1 . .
H H13B 0.6853 0.1648 0.3073 0.049 Uiso calc R 1 . .
C C14 0.75779(18) 0.13696(12) 0.19117(10) 0.0382(4) Uani d . 1 . .
C C15 0.7462(2) 0.21035(14) 0.13427(12) 0.0483(5) Uani d . 1 . .
H H15 0.6699 0.2554 0.1376 0.058 Uiso calc R 1 . .
C C16 0.8450(2) 0.21874(16) 0.07231(13) 0.0603(6) Uani d . 1 . .
H H16 0.8353 0.2689 0.0331 0.072 Uiso calc R 1 . .
C C17 0.9570(2) 0.15453(16) 0.06759(14) 0.0606(6) Uani d . 1 . .
H H17 1.0243 0.1602 0.0250 0.073 Uiso calc R 1 . .
C C18 0.9714(2) 0.08237(15) 0.12436(14) 0.0564(5) Uani d . 1 . .
H H18 1.0498 0.0389 0.1218 0.068 Uiso calc R 1 . .
C C19 0.8714(2) 0.07300(13) 0.18536(12) 0.0459(5) Uani d . 1 . .
H H19 0.8808 0.0220 0.2238 0.055 Uiso calc R 1 . .
C C20 0.4289(2) 0.32016(12) 0.02996(10) 0.0380(4) Uani d . 1 . .
H H20A 0.4780 0.2757 -0.0073 0.046 Uiso calc R 1 . .
H H20B 0.5023 0.3659 0.0516 0.046 Uiso calc R 1 . .
C C21 0.3168(2) 0.37497(12) -0.02019(9) 0.0385(4) Uani d . 1 . .
C C22 0.3657(3) 0.43780(13) -0.07970(11) 0.0553(5) Uani d . 1 . .
H H22 0.4664 0.4466 -0.0858 0.066 Uiso calc R 1 . .
C C23 0.2682(4) 0.48731(17) -0.12977(13) 0.0764(8) Uani d . 1 . .
H H23 0.3021 0.5301 -0.1702 0.092 Uiso calc R 1 . .
C C24 0.1224(4) 0.47491(18) -0.12138(15) 0.0839(9) Uani d . 1 . .
H H24 0.0558 0.5084 -0.1566 0.101 Uiso calc R 1 . .
C C25 0.0723(3) 0.41385(16) -0.06193(15) 0.0704(7) Uani d . 1 . .
H H25 -0.0286 0.4058 -0.0557 0.084 Uiso calc R 1 . .
C C26 0.1706(2) 0.36411(13) -0.01120(11) 0.0487(5) Uani d . 1 . .
H H26 0.1363 0.3224 0.0299 0.058 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'
N N 0.0061 0.0033 '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
C1 N1 C7 . . 122.36(14) ?
C1 N1 C13 . . 119.35(13) ?
C7 N1 C13 . . 118.29(13) ?
C2 N2 C8 . . 122.66(13) ?
C2 N2 C20 . . 117.67(13) ?
C8 N2 C20 . . 119.58(12) ?
O1 C1 N1 . . 123.00(16) ?
O1 C1 C3 . . 121.99(15) ?
N1 C1 C3 . . 114.85(13) ?
O2 C2 N2 . . 121.55(15) ?
O2 C2 C3 . . 122.56(14) ?
N2 C2 C3 . . 115.74(13) ?
C1 C3 C4 . . 112.72(13) ?
C1 C3 C2 . . 102.56(13) ?
C4 C3 C2 . . 112.70(13) ?
C1 C3 H3 . . 109.5 ?
C4 C3 H3 . . 109.5 ?
C2 C3 H3 . . 109.5 ?
C5 C4 C3 . . 112.65(14) ?
C5 C4 H4A . . 109.1 ?
C3 C4 H4A . . 109.1 ?
C5 C4 H4B . . 109.1 ?
C3 C4 H4B . . 109.1 ?
H4A C4 H4B . . 107.8 ?
C6 C5 C4 . . 126.20(19) ?
C6 C5 H5 . . 116.9 ?
C4 C5 H5 . . 116.9 ?
C5 C6 H6A . . 120.0 ?
C5 C6 H6B . . 120.0 ?
H6A C6 H6B . . 120.0 ?
C12 C7 C8 . . 119.37(14) ?
C12 C7 N1 . . 119.39(14) ?
C8 C7 N1 . . 121.20(14) ?
C9 C8 C7 . . 119.02(14) ?
C9 C8 N2 . . 119.64(14) ?
C7 C8 N2 . . 121.34(13) ?
C10 C9 C8 . . 120.93(15) ?
C10 C9 H9 . . 119.5 ?
C8 C9 H9 . . 119.5 ?
C9 C10 C11 . . 119.97(15) ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C12 C11 C10 . . 119.91(15) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C11 C12 C7 . . 120.77(15) ?
C11 C12 H12 . . 119.6 ?
C7 C12 H12 . . 119.6 ?
N1 C13 C14 . . 112.15(13) ?
N1 C13 H13A . . 109.2 ?
C14 C13 H13A . . 109.2 ?
N1 C13 H13B . . 109.2 ?
C14 C13 H13B . . 109.2 ?
H13A C13 H13B . . 107.9 ?
C15 C14 C19 . . 118.41(17) ?
C15 C14 C13 . . 122.04(16) ?
C19 C14 C13 . . 119.55(16) ?
C14 C15 C16 . . 120.56(18) ?
C14 C15 H15 . . 119.7 ?
C16 C15 H15 . . 119.7 ?
C17 C16 C15 . . 120.13(19) ?
C17 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C18 C17 C16 . . 120.0(2) ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C17 C18 C19 . . 119.90(19) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C18 C19 C14 . . 120.98(18) ?
C18 C19 H19 . . 119.5 ?
C14 C19 H19 . . 119.5 ?
N2 C20 C21 . . 116.17(14) ?
N2 C20 H20A . . 108.2 ?
C21 C20 H20A . . 108.2 ?
N2 C20 H20B . . 108.2 ?
C21 C20 H20B . . 108.2 ?
H20A C20 H20B . . 107.4 ?
C26 C21 C22 . . 119.19(18) ?
C26 C21 C20 . . 123.27(15) ?
C22 C21 C20 . . 117.52(18) ?
C23 C22 C21 . . 120.2(2) ?
C23 C22 H22 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
C24 C23 C22 . . 120.2(2) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C23 C24 C25 . . 120.2(2) ?
C23 C24 H24 . . 119.9 ?
C25 C24 H24 . . 119.9 ?
C24 C25 C26 . . 119.6(3) ?
C24 C25 H25 . . 120.2 ?
C26 C25 H25 . . 120.2 ?
C21 C26 C25 . . 120.5(2) ?
C21 C26 H26 . . 119.8 ?
C25 C26 H26 . . 119.8 ?
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 C1 . 1.2271(19) ?
O2 C2 . 1.2216(19) ?
N1 C1 . 1.367(2) ?
N1 C7 . 1.4321(19) ?
N1 C13 . 1.475(2) ?
N2 C2 . 1.3678(19) ?
N2 C8 . 1.4273(19) ?
N2 C20 . 1.4710(19) ?
C1 C3 . 1.516(2) ?
C2 C3 . 1.529(2) ?
C3 C4 . 1.521(2) ?
C3 H3 . 1.0000 ?
C4 C5 . 1.496(3) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C6 . 1.300(3) ?
C5 H5 . 0.9500 ?
C6 H6A . 0.9500 ?
C6 H6B . 0.9500 ?
C7 C12 . 1.393(2) ?
C7 C8 . 1.400(2) ?
C8 C9 . 1.392(2) ?
C9 C10 . 1.376(2) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.385(2) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.376(2) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C14 . 1.509(2) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C15 . 1.383(2) ?
C14 C19 . 1.388(2) ?
C15 C16 . 1.388(3) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.377(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.371(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.385(3) ?
C18 H18 . 0.9500 ?
C19 H19 . 0.9500 ?
C20 C21 . 1.506(2) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C21 C26 . 1.376(3) ?
C21 C22 . 1.393(2) ?
C22 C23 . 1.380(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.372(4) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.381(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.392(3) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
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
C7 N1 C1 O1 . . . . 178.80(15) ?
C13 N1 C1 O1 . . . . -0.6(2) ?
C7 N1 C1 C3 . . . . -5.8(2) ?
C13 N1 C1 C3 . . . . 174.81(13) ?
C8 N2 C2 O2 . . . . 177.22(16) ?
C20 N2 C2 O2 . . . . 0.8(2) ?
C8 N2 C2 C3 . . . . 1.5(2) ?
C20 N2 C2 C3 . . . . -174.87(14) ?
O1 C1 C3 C4 . . . . -19.6(2) ?
N1 C1 C3 C4 . . . . 164.96(14) ?
O1 C1 C3 C2 . . . . 101.85(17) ?
N1 C1 C3 C2 . . . . -73.59(16) ?
O2 C2 C3 C1 . . . . -99.46(19) ?
N2 C2 C3 C1 . . . . 76.21(17) ?
O2 C2 C3 C4 . . . . 22.0(2) ?
N2 C2 C3 C4 . . . . -162.32(14) ?
C1 C3 C4 C5 . . . . -171.39(14) ?
C2 C3 C4 C5 . . . . 73.10(19) ?
C3 C4 C5 C6 . . . . 140.7(2) ?
C1 N1 C7 C12 . . . . -129.21(16) ?
C13 N1 C7 C12 . . . . 50.2(2) ?
C1 N1 C7 C8 . . . . 53.2(2) ?
C13 N1 C7 C8 . . . . -127.46(16) ?
C12 C7 C8 C9 . . . . -1.5(2) ?
N1 C7 C8 C9 . . . . 176.16(14) ?
C12 C7 C8 N2 . . . . 179.35(14) ?
N1 C7 C8 N2 . . . . -3.0(2) ?
C2 N2 C8 C9 . . . . 134.46(16) ?
C20 N2 C8 C9 . . . . -49.2(2) ?
C2 N2 C8 C7 . . . . -46.4(2) ?
C20 N2 C8 C7 . . . . 129.94(16) ?
C7 C8 C9 C10 . . . . 1.6(2) ?
N2 C8 C9 C10 . . . . -179.23(15) ?
C8 C9 C10 C11 . . . . -0.3(2) ?
C9 C10 C11 C12 . . . . -1.1(2) ?
C10 C11 C12 C7 . . . . 1.2(2) ?
C8 C7 C12 C11 . . . . 0.1(2) ?
N1 C7 C12 C11 . . . . -177.57(14) ?
C1 N1 C13 C14 . . . . -124.15(16) ?
C7 N1 C13 C14 . . . . 56.45(19) ?
N1 C13 C14 C15 . . . . 34.5(2) ?
N1 C13 C14 C19 . . . . -146.39(15) ?
C19 C14 C15 C16 . . . . 0.8(3) ?
C13 C14 C15 C16 . . . . 179.95(18) ?
C14 C15 C16 C17 . . . . -0.8(3) ?
C15 C16 C17 C18 . . . . -0.3(3) ?
C16 C17 C18 C19 . . . . 1.4(3) ?
C17 C18 C19 C14 . . . . -1.3(3) ?
C15 C14 C19 C18 . . . . 0.2(3) ?
C13 C14 C19 C18 . . . . -178.88(17) ?
C2 N2 C20 C21 . . . . -71.74(19) ?
C8 N2 C20 C21 . . . . 111.77(17) ?
N2 C20 C21 C26 . . . . -9.8(2) ?
N2 C20 C21 C22 . . . . 171.75(15) ?
C26 C21 C22 C23 . . . . -1.0(3) ?
C20 C21 C22 C23 . . . . 177.51(17) ?
C21 C22 C23 C24 . . . . -0.1(3) ?
C22 C23 C24 C25 . . . . 1.0(4) ?
C23 C24 C25 C26 . . . . -0.8(4) ?
C22 C21 C26 C25 . . . . 1.2(3) ?
C20 C21 C26 C25 . . . . -177.19(17) ?
C24 C25 C26 C21 . . . . -0.4(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24743887
