#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/43/2224360.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_2224360
loop_
_publ_author_name
'Eltayeb, Naser Eltaher'
'Teoh, Siang Guan'
'Yeap, Chin Sing'
'Fun, Hoong-Kun'
'Adnan, Rohana'
_publ_section_title
6,6'-Di-tert-butyl-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenol
_journal_coeditor_code           LH2954
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3142
_journal_page_last               o3143
_journal_paper_doi               10.1107/S1600536809048922
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C28 H32 N2 O2'
_chemical_formula_moiety         'C28 H32 N2 O2'
_chemical_formula_sum            'C28 H32 N2 O2'
_chemical_formula_weight         428.56
_chemical_name_systematic
;
6,6'-Di-tert-butyl-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.615(5)
_cell_angle_beta                 99.068(4)
_cell_angle_gamma                98.209(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8312(9)
_cell_length_b                   13.9632(16)
_cell_length_c                   14.0689(15)
_cell_measurement_reflns_used    4325
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.89
_cell_volume                     1149.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            4021
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.9358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.87
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0593
_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)+(0.0995P)²+0.5885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                3241
_reflns_number_total             4021
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2954.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2224360
_cod_database_fobs_code          2224360
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.2350(3) 0.09518(15) 0.37885(15) 0.0209(5) Uani d . 1 . .
O O2 -0.1083(3) 0.11123(16) 0.22061(15) 0.0231(5) Uani d . 1 . .
N N1 0.0669(3) -0.11626(17) 0.27055(17) 0.0176(5) Uani d . 1 . .
N N2 -0.1856(3) -0.10123(17) 0.10607(18) 0.0177(5) Uani d . 1 . .
C C1 0.2757(4) 0.0859(2) 0.4710(2) 0.0173(6) Uani d . 1 . .
C C2 0.3650(4) 0.1817(2) 0.5735(2) 0.0180(6) Uani d . 1 . .
C C3 0.4083(4) 0.1661(2) 0.6647(2) 0.0205(6) Uani d . 1 . .
H H3A 0.4711 0.2275 0.7327 0.025 Uiso calc R 1 . .
C C4 0.3624(4) 0.0631(2) 0.6593(2) 0.0213(6) Uani d . 1 . .
H H4A 0.3953 0.0565 0.7225 0.026 Uiso calc R 1 . .
C C5 0.2682(4) -0.0287(2) 0.5601(2) 0.0185(6) Uani d . 1 . .
H H5A 0.2332 -0.0975 0.5562 0.022 Uiso calc R 1 . .
C C6 0.2250(4) -0.0188(2) 0.4652(2) 0.0166(6) Uani d . 1 . .
C C7 0.1138(4) -0.1159(2) 0.3629(2) 0.0178(6) Uani d . 1 . .
H H7A 0.0740 -0.1818 0.3641 0.021 Uiso calc R 1 . .
C C8 -0.0515(4) -0.2150(2) 0.1771(2) 0.0164(6) Uani d . 1 . .
C C9 -0.0387(4) -0.3197(2) 0.1618(2) 0.0209(6) Uani d . 1 . .
H H9A 0.0541 -0.3258 0.2136 0.025 Uiso calc R 1 . .
C C10 -0.1613(5) -0.4144(2) 0.0713(2) 0.0246(7) Uani d . 1 . .
H H10A -0.1506 -0.4834 0.0624 0.029 Uiso calc R 1 . .
C C11 -0.3008(5) -0.4060(2) -0.0064(2) 0.0239(7) Uani d . 1 . .
H H11A -0.3866 -0.4694 -0.0663 0.029 Uiso calc R 1 . .
C C12 -0.3115(4) -0.3039(2) 0.0056(2) 0.0211(6) Uani d . 1 . .
H H12A -0.4059 -0.2991 -0.0465 0.025 Uiso calc R 1 . .
C C13 -0.1838(4) -0.2070(2) 0.0942(2) 0.0174(6) Uani d . 1 . .
C C14 -0.2331(4) -0.0902(2) 0.0202(2) 0.0191(6) Uani d . 1 . .
H H14A -0.2692 -0.1530 -0.0484 0.023 Uiso calc R 1 . .
C C15 -0.2329(4) 0.0154(2) 0.0251(2) 0.0181(6) Uani d . 1 . .
C C16 -0.2928(4) 0.0202(2) -0.0721(2) 0.0218(6) Uani d . 1 . .
H H16A -0.3379 -0.0447 -0.1389 0.026 Uiso calc R 1 . .
C C17 -0.2855(4) 0.1196(2) -0.0698(2) 0.0232(6) Uani d . 1 . .
H H17A -0.3291 0.1223 -0.1344 0.028 Uiso calc R 1 . .
C C18 -0.2127(4) 0.2166(2) 0.0297(2) 0.0222(6) Uani d . 1 . .
H H18A -0.2052 0.2835 0.0296 0.027 Uiso calc R 1 . .
C C19 -0.1506(4) 0.2182(2) 0.1293(2) 0.0202(6) Uani d . 1 . .
C C20 -0.1651(4) 0.1147(2) 0.1261(2) 0.0187(6) Uani d . 1 . .
C C21 0.4042(4) 0.2968(2) 0.5821(2) 0.0218(6) Uani d . 1 . .
C C22 0.2009(4) 0.3178(2) 0.5415(2) 0.0241(6) Uani d . 1 . .
H H22A 0.1358 0.2601 0.4681 0.036 Uiso calc R 1 . .
H H22B 0.2262 0.3876 0.5421 0.036 Uiso calc R 1 . .
H H22C 0.1134 0.3191 0.5890 0.036 Uiso calc R 1 . .
C C23 0.5547(5) 0.3065(2) 0.5150(2) 0.0265(7) Uani d . 1 . .
H H23A 0.5013 0.2504 0.4397 0.040 Uiso calc R 1 . .
H H23B 0.6834 0.2972 0.5439 0.040 Uiso calc R 1 . .
H H23C 0.5739 0.3779 0.5194 0.040 Uiso calc R 1 . .
C C24 0.4951(5) 0.3884(2) 0.7013(2) 0.0271(7) Uani d . 1 . .
H H24A 0.6252 0.3795 0.7290 0.041 Uiso calc R 1 . .
H H24B 0.4044 0.3838 0.7456 0.041 Uiso calc R 1 . .
H H24C 0.5125 0.4591 0.7040 0.041 Uiso calc R 1 . .
C C25 -0.0608(5) 0.3263(2) 0.2379(2) 0.0237(7) Uani d . 1 . .
C C26 -0.1878(5) 0.3344(2) 0.3208(3) 0.0306(7) Uani d . 1 . .
H H26A -0.1278 0.4014 0.3887 0.046 Uiso calc R 1 . .
H H26B -0.1901 0.2723 0.3336 0.046 Uiso calc R 1 . .
H H26C -0.3248 0.3346 0.2921 0.046 Uiso calc R 1 . .
C C27 0.1622(5) 0.3313(2) 0.2836(2) 0.0263(7) Uani d . 1 . .
H H27A 0.2176 0.3976 0.3526 0.039 Uiso calc R 1 . .
H H27B 0.2406 0.3311 0.2326 0.039 Uiso calc R 1 . .
H H27C 0.1676 0.2683 0.2941 0.039 Uiso calc R 1 . .
C C28 -0.0596(5) 0.4277(2) 0.2213(3) 0.0299(7) Uani d . 1 . .
H H28A -0.0024 0.4936 0.2905 0.045 Uiso calc R 1 . .
H H28B -0.1970 0.4272 0.1922 0.045 Uiso calc R 1 . .
H H28C 0.0213 0.4258 0.1708 0.045 Uiso calc R 1 . .
H H1O2 -0.127(6) 0.038(3) 0.199(3) 0.049(11) Uiso d . 1 . .
H H1O1 0.174(7) 0.026(4) 0.322(4) 0.064(13) Uiso d . 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 O1 H1O1 . . 107(3) ?
C20 O2 H1O2 . . 104(2) ?
C7 N1 C8 . . 118.6(2) ?
C14 N2 C13 . . 119.5(2) ?
O1 C1 C2 . . 119.7(2) ?
O1 C1 C6 . . 120.1(2) ?
C2 C1 C6 . . 120.3(2) ?
C3 C2 C1 . . 116.8(2) ?
C3 C2 C21 . . 122.5(2) ?
C1 C2 C21 . . 120.7(2) ?
C2 C3 C4 . . 123.2(2) ?
C2 C3 H3A . . 118.4 ?
C4 C3 H3A . . 118.4 ?
C5 C4 C3 . . 119.5(3) ?
C5 C4 H4A . . 120.2 ?
C3 C4 H4A . . 120.2 ?
C4 C5 C6 . . 119.9(2) ?
C4 C5 H5A . . 120.1 ?
C6 C5 H5A . . 120.0 ?
C5 C6 C1 . . 120.2(2) ?
C5 C6 C7 . . 118.6(2) ?
C1 C6 C7 . . 121.0(2) ?
N1 C7 C6 . . 123.8(2) ?
N1 C7 H7A . . 118.1 ?
C6 C7 H7A . . 118.1 ?
C9 C8 C13 . . 118.7(2) ?
C9 C8 N1 . . 122.9(2) ?
C13 C8 N1 . . 118.4(2) ?
C10 C9 C8 . . 121.3(3) ?
C10 C9 H9A . . 119.4 ?
C8 C9 H9A . . 119.4 ?
C9 C10 C11 . . 119.7(2) ?
C9 C10 H10A . . 120.1 ?
C11 C10 H10A . . 120.1 ?
C12 C11 C10 . . 119.8(3) ?
C12 C11 H11A . . 120.1 ?
C10 C11 H11A . . 120.1 ?
C11 C12 C13 . . 121.6(3) ?
C11 C12 H12A . . 119.2 ?
C13 C12 H12A . . 119.2 ?
C12 C13 N2 . . 122.8(2) ?
C12 C13 C8 . . 118.6(2) ?
N2 C13 C8 . . 118.6(2) ?
N2 C14 C15 . . 122.9(2) ?
N2 C14 H14A . . 118.5 ?
C15 C14 H14A . . 118.5 ?
C16 C15 C20 . . 119.2(2) ?
C16 C15 C14 . . 119.5(2) ?
C20 C15 C14 . . 121.3(2) ?
C17 C16 C15 . . 120.5(3) ?
C17 C16 H16A . . 119.8 ?
C15 C16 H16A . . 119.8 ?
C16 C17 C18 . . 119.6(3) ?
C16 C17 H17A . . 120.2 ?
C18 C17 H17A . . 120.2 ?
C19 C18 C17 . . 123.1(3) ?
C19 C18 H18A . . 118.5 ?
C17 C18 H18A . . 118.5 ?
C18 C19 C20 . . 116.7(2) ?
C18 C19 C25 . . 122.3(2) ?
C20 C19 C25 . . 120.9(2) ?
O2 C20 C15 . . 119.8(2) ?
O2 C20 C19 . . 119.3(2) ?
C15 C20 C19 . . 120.9(2) ?
C23 C21 C24 . . 107.6(2) ?
C23 C21 C22 . . 110.5(2) ?
C24 C21 C22 . . 106.9(2) ?
C23 C21 C2 . . 110.6(2) ?
C24 C21 C2 . . 111.7(2) ?
C22 C21 C2 . . 109.4(2) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C28 C25 C26 . . 107.5(2) ?
C28 C25 C27 . . 107.1(2) ?
C26 C25 C27 . . 110.9(2) ?
C28 C25 C19 . . 111.6(2) ?
C26 C25 C19 . . 110.5(2) ?
C27 C25 C19 . . 109.2(2) ?
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 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 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 C1 . 1.349(3) ?
O1 H1O1 . 0.91(4) ?
O2 C20 . 1.350(3) ?
O2 H1O2 . 0.91(4) ?
N1 C7 . 1.286(3) ?
N1 C8 . 1.416(3) ?
N2 C14 . 1.284(3) ?
N2 C13 . 1.412(3) ?
C1 C2 . 1.415(4) ?
C1 C6 . 1.416(4) ?
C2 C3 . 1.389(4) ?
C2 C21 . 1.537(4) ?
C3 C4 . 1.393(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.372(4) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.395(4) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.449(4) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.397(4) ?
C8 C13 . 1.416(4) ?
C9 C10 . 1.383(4) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.391(4) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.373(4) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.398(4) ?
C12 H12A . 0.9300 ?
C14 C15 . 1.445(4) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.399(4) ?
C15 C20 . 1.413(4) ?
C16 C17 . 1.368(4) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.389(4) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.387(4) ?
C18 H18A . 0.9300 ?
C19 C20 . 1.414(4) ?
C19 C25 . 1.538(4) ?
C21 C23 . 1.531(4) ?
C21 C24 . 1.536(4) ?
C21 C22 . 1.536(4) ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 C28 . 1.534(4) ?
C25 C26 . 1.535(4) ?
C25 C27 . 1.536(4) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
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
_geom_hbond_publ_flag
O2 H1O2 N2 . 0.91(5) 1.73(4) 2.584(3) 156(4) yes
O1 H1O1 N1 . 0.91(5) 1.77(6) 2.609(3) 151(5) yes
C22 H22A O1 . 0.9600 2.3400 2.993(3) 125.00 yes
C23 H23A O1 . 0.9600 2.3400 2.987(4) 124.00 yes
C26 H26B O2 . 0.9600 2.3100 2.963(4) 125.00 yes
C27 H27C O2 . 0.9600 2.3700 3.011(4) 124.00 yes
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
O1 C1 C2 C3 . . . . -178.2(2) ?
C6 C1 C2 C3 . . . . 3.2(4) ?
O1 C1 C2 C21 . . . . 3.7(4) ?
C6 C1 C2 C21 . . . . -174.9(2) ?
C1 C2 C3 C4 . . . . -2.1(4) ?
C21 C2 C3 C4 . . . . 176.0(2) ?
C2 C3 C4 C5 . . . . -0.5(4) ?
C3 C4 C5 C6 . . . . 2.0(4) ?
C4 C5 C6 C1 . . . . -0.8(4) ?
C4 C5 C6 C7 . . . . -176.1(2) ?
O1 C1 C6 C5 . . . . 179.5(2) ?
C2 C1 C6 C5 . . . . -1.9(4) ?
O1 C1 C6 C7 . . . . -5.3(4) ?
C2 C1 C6 C7 . . . . 173.3(2) ?
C8 N1 C7 C6 . . . . -176.7(2) ?
C5 C6 C7 N1 . . . . -179.6(3) ?
C1 C6 C7 N1 . . . . 5.2(4) ?
C7 N1 C8 C9 . . . . -32.3(4) ?
C7 N1 C8 C13 . . . . 149.7(2) ?
C13 C8 C9 C10 . . . . -4.1(4) ?
N1 C8 C9 C10 . . . . 177.9(2) ?
C8 C9 C10 C11 . . . . -0.1(4) ?
C9 C10 C11 C12 . . . . 2.0(4) ?
C10 C11 C12 C13 . . . . 0.5(4) ?
C11 C12 C13 N2 . . . . 177.3(2) ?
C11 C12 C13 C8 . . . . -4.7(4) ?
C14 N2 C13 C12 . . . . -29.9(4) ?
C14 N2 C13 C8 . . . . 152.0(3) ?
C9 C8 C13 C12 . . . . 6.4(4) ?
N1 C8 C13 C12 . . . . -175.6(2) ?
C9 C8 C13 N2 . . . . -175.5(2) ?
N1 C8 C13 N2 . . . . 2.6(4) ?
C13 N2 C14 C15 . . . . -178.2(2) ?
N2 C14 C15 C16 . . . . -178.0(3) ?
N2 C14 C15 C20 . . . . 4.8(4) ?
C20 C15 C16 C17 . . . . 0.1(4) ?
C14 C15 C16 C17 . . . . -177.2(2) ?
C15 C16 C17 C18 . . . . 1.8(4) ?
C16 C17 C18 C19 . . . . -1.8(4) ?
C17 C18 C19 C20 . . . . -0.2(4) ?
C17 C18 C19 C25 . . . . 177.0(3) ?
C16 C15 C20 O2 . . . . 179.5(2) ?
C14 C15 C20 O2 . . . . -3.2(4) ?
C16 C15 C20 C19 . . . . -2.2(4) ?
C14 C15 C20 C19 . . . . 175.1(2) ?
C18 C19 C20 O2 . . . . -179.5(2) ?
C25 C19 C20 O2 . . . . 3.2(4) ?
C18 C19 C20 C15 . . . . 2.2(4) ?
C25 C19 C20 C15 . . . . -175.1(2) ?
C3 C2 C21 C23 . . . . 120.0(3) ?
C1 C2 C21 C23 . . . . -62.0(3) ?
C3 C2 C21 C24 . . . . 0.1(4) ?
C1 C2 C21 C24 . . . . 178.1(2) ?
C3 C2 C21 C22 . . . . -118.1(3) ?
C1 C2 C21 C22 . . . . 59.9(3) ?
C18 C19 C25 C28 . . . . 2.6(4) ?
C20 C19 C25 C28 . . . . 179.7(2) ?
C18 C19 C25 C26 . . . . 122.2(3) ?
C20 C19 C25 C26 . . . . -60.7(3) ?
C18 C19 C25 C27 . . . . -115.6(3) ?
C20 C19 C25 C27 . . . . 61.5(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24743904
