#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/38/2223837.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_2223837
loop_
_publ_author_name
'Li, Li'
'Ma, Hong-Zheng'
'Gao, Su-Xia'
'Dong, Wen-Kui'
'Wu, Jian-Chao'
_publ_section_title
;
 5,5'-Dimethoxy-2,2'-[(nonane-1,9-diyldioxy)bis(nitrilomethylidyne)]diphenol
;
_journal_coeditor_code           HG2576
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2771
_journal_paper_doi               10.1107/S1600536809041038
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C25 H34 N2 O6'
_chemical_formula_moiety         'C25 H34 N2 O6'
_chemical_formula_sum            'C25 H34 N2 O6'
_chemical_formula_weight         458.54
_chemical_melting_point_gt       465
_chemical_melting_point_lt       467
_chemical_name_systematic
;
5,5'-Dimethoxy-2,2'-[(nonane-1,9-diyldioxy)bis(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                65.5440(10)
_cell_angle_beta                 86.664(2)
_cell_angle_gamma                67.0850(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4701(10)
_cell_length_b                   11.1249(12)
_cell_length_c                   12.7602(14)
_cell_measurement_reflns_used    1465
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.596
_cell_measurement_theta_min      2.197
_cell_volume                     1236.7(2)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6463
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_correction_T_min  0.9591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0492
_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)+(0.0355P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                2050
_reflns_number_total             4303
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2576.cif
_cod_data_source_block           I
_cod_database_code               2223837
_cod_database_fobs_code          2223837
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
N N1 0.2659(2) -0.4795(2) 0.60645(19) 0.0660(6) Uani d . 1 . .
N N2 0.7314(2) 0.4634(2) 0.87062(18) 0.0634(6) Uani d . 1 . .
O O1 0.34859(18) -0.40335(19) 0.59502(16) 0.0766(6) Uani d . 1 . .
O O2 0.72925(18) 0.37983(19) 0.81319(15) 0.0766(6) Uani d . 1 . .
O O3 0.07937(17) -0.58178(17) 0.68503(15) 0.0769(6) Uani d . 1 . .
H H3 0.1269 -0.5362 0.6794 0.115 Uiso calc R 1 . .
O O4 0.02223(19) -0.88667(18) 0.53611(16) 0.0767(6) Uani d . 1 . .
O O5 0.67807(19) 0.59846(18) 1.00861(15) 0.0830(6) Uani d . 1 . .
H H5 0.6699 0.5472 0.9805 0.124 Uiso calc R 1 . .
O O6 0.9436(2) 0.87142(19) 0.98147(17) 0.0857(6) Uani d . 1 . .
C C1 0.3053(3) -0.3278(3) 0.6680(2) 0.0719(8) Uani d . 1 . .
H H1A 0.3108 -0.3948 0.7478 0.086 Uiso calc R 1 . .
H H1B 0.2098 -0.2567 0.6422 0.086 Uiso calc R 1 . .
C C2 0.4015(3) -0.2568(3) 0.6585(2) 0.0746(8) Uani d . 1 . .
H H2A 0.3948 -0.1920 0.5777 0.089 Uiso calc R 1 . .
H H2B 0.4963 -0.3301 0.6813 0.089 Uiso calc R 1 . .
C C3 0.3762(3) -0.1723(3) 0.7304(2) 0.0681(8) Uani d . 1 . .
H H3A 0.2810 -0.0999 0.7097 0.082 Uiso calc R 1 . .
H H3B 0.3871 -0.2369 0.8119 0.082 Uiso calc R 1 . .
C C4 0.4758(2) -0.0993(3) 0.7122(2) 0.0659(7) Uani d . 1 . .
H H4A 0.5705 -0.1727 0.7337 0.079 Uiso calc R 1 . .
H H4B 0.4661 -0.0374 0.6302 0.079 Uiso calc R 1 . .
C C5 0.4563(2) -0.0103(2) 0.7788(2) 0.0656(7) Uani d . 1 . .
H H5A 0.4717 -0.0727 0.8612 0.079 Uiso calc R 1 . .
H H5B 0.3605 0.0606 0.7605 0.079 Uiso calc R 1 . .
C C6 0.5536(3) 0.0667(2) 0.7526(2) 0.0660(7) Uani d . 1 . .
H H6A 0.6491 -0.0045 0.7689 0.079 Uiso calc R 1 . .
H H6B 0.5367 0.1300 0.6703 0.079 Uiso calc R 1 . .
C C7 0.5397(3) 0.1549(3) 0.8196(2) 0.0695(8) Uani d . 1 . .
H H7A 0.5573 0.0922 0.9019 0.083 Uiso calc R 1 . .
H H7B 0.4446 0.2269 0.8032 0.083 Uiso calc R 1 . .
C C8 0.6393(3) 0.2293(3) 0.7898(2) 0.0715(8) Uani d . 1 . .
H H8A 0.7337 0.1568 0.8035 0.086 Uiso calc R 1 . .
H H8B 0.6196 0.2932 0.7076 0.086 Uiso calc R 1 . .
C C9 0.6336(3) 0.3152(3) 0.8561(2) 0.0728(8) Uani d . 1 . .
H H9A 0.5401 0.3885 0.8445 0.087 Uiso calc R 1 . .
H H9B 0.6594 0.2528 0.9384 0.087 Uiso calc R 1 . .
C C10 0.2957(2) -0.5469(3) 0.5419(2) 0.0622(7) Uani d . 1 . .
H H10 0.3658 -0.5407 0.4943 0.075 Uiso calc R 1 . .
C C11 0.2216(2) -0.6325(2) 0.5424(2) 0.0525(6) Uani d . 1 . .
C C12 0.1170(2) -0.6471(2) 0.6125(2) 0.0510(6) Uani d . 1 . .
C C13 0.0470(2) -0.7291(2) 0.6116(2) 0.0565(7) Uani d . 1 . .
H H13 -0.0242 -0.7359 0.6578 0.068 Uiso calc R 1 . .
C C14 0.0836(3) -0.8008(2) 0.5414(2) 0.0566(7) Uani d . 1 . .
C C15 0.1875(3) -0.7888(3) 0.4717(2) 0.0669(8) Uani d . 1 . .
H H15 0.2120 -0.8371 0.4243 0.080 Uiso calc R 1 . .
C C16 0.2542(3) -0.7060(3) 0.4726(2) 0.0656(7) Uani d . 1 . .
H H16 0.3239 -0.6983 0.4248 0.079 Uiso calc R 1 . .
C C17 -0.0791(3) -0.9095(3) 0.6107(2) 0.0883(9) Uani d . 1 . .
H H17A -0.0392 -0.9493 0.6897 0.132 Uiso calc R 1 . .
H H17B -0.1096 -0.9755 0.6006 0.132 Uiso calc R 1 . .
H H17C -0.1575 -0.8194 0.5927 0.132 Uiso calc R 1 . .
C C18 0.8248(3) 0.5120(2) 0.8369(2) 0.0580(7) Uani d . 1 . .
H H18 0.8792 0.4871 0.7829 0.070 Uiso calc R 1 . .
C C19 0.8512(2) 0.6043(2) 0.8781(2) 0.0511(6) Uani d . 1 . .
C C20 0.7786(2) 0.6443(3) 0.9615(2) 0.0573(7) Uani d . 1 . .
C C21 0.8074(3) 0.7331(3) 0.9981(2) 0.0632(7) Uani d . 1 . .
H H21 0.7582 0.7594 1.0537 0.076 Uiso calc R 1 . .
C C22 0.9084(3) 0.7820(3) 0.9523(2) 0.0606(7) Uani d . 1 . .
C C23 0.9834(3) 0.7427(3) 0.8705(2) 0.0670(8) Uani d . 1 . .
H H23 1.0532 0.7748 0.8405 0.080 Uiso calc R 1 . .
C C24 0.9532(3) 0.6557(2) 0.8348(2) 0.0617(7) Uani d . 1 . .
H H24 1.0030 0.6301 0.7792 0.074 Uiso calc R 1 . .
C C25 0.8799(3) 0.9062(3) 1.0714(3) 0.1070(12) Uani d . 1 . .
H H25A 0.7806 0.9555 1.0499 0.161 Uiso calc R 1 . .
H H25B 0.9151 0.9673 1.0842 0.161 Uiso calc R 1 . .
H H25C 0.9005 0.8193 1.1412 0.161 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'
O O 0.0106 0.0060 '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'
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
C10 N1 O1 . . 112.5(2) ?
C18 N2 O2 . . 109.9(2) ?
N1 O1 C1 . . 108.68(18) ?
N2 O2 C9 . . 110.86(18) ?
C12 O3 H3 . . 109.5 ?
C14 O4 C17 . . 118.41(19) ?
C20 O5 H5 . . 109.5 ?
C22 O6 C25 . . 117.9(2) ?
O1 C1 C2 . . 106.5(2) ?
O1 C1 H1A . . 110.4 ?
C2 C1 H1A . . 110.4 ?
O1 C1 H1B . . 110.4 ?
C2 C1 H1B . . 110.4 ?
H1A C1 H1B . . 108.6 ?
C1 C2 C3 . . 115.4(2) ?
C1 C2 H2A . . 108.4 ?
C3 C2 H2A . . 108.4 ?
C1 C2 H2B . . 108.4 ?
C3 C2 H2B . . 108.4 ?
H2A C2 H2B . . 107.5 ?
C4 C3 C2 . . 111.8(2) ?
C4 C3 H3A . . 109.3 ?
C2 C3 H3A . . 109.3 ?
C4 C3 H3B . . 109.3 ?
C2 C3 H3B . . 109.3 ?
H3A C3 H3B . . 107.9 ?
C5 C4 C3 . . 115.4(2) ?
C5 C4 H4A . . 108.4 ?
C3 C4 H4A . . 108.4 ?
C5 C4 H4B . . 108.4 ?
C3 C4 H4B . . 108.4 ?
H4A C4 H4B . . 107.5 ?
C4 C5 C6 . . 113.3(2) ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5B . . 108.9 ?
C6 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C7 C6 C5 . . 115.0(2) ?
C7 C6 H6A . . 108.5 ?
C5 C6 H6A . . 108.5 ?
C7 C6 H6B . . 108.5 ?
C5 C6 H6B . . 108.5 ?
H6A C6 H6B . . 107.5 ?
C6 C7 C8 . . 112.7(2) ?
C6 C7 H7A . . 109.1 ?
C8 C7 H7A . . 109.1 ?
C6 C7 H7B . . 109.1 ?
C8 C7 H7B . . 109.1 ?
H7A C7 H7B . . 107.8 ?
C9 C8 C7 . . 115.3(2) ?
C9 C8 H8A . . 108.4 ?
C7 C8 H8A . . 108.4 ?
C9 C8 H8B . . 108.4 ?
C7 C8 H8B . . 108.4 ?
H8A C8 H8B . . 107.5 ?
O2 C9 C8 . . 106.6(2) ?
O2 C9 H9A . . 110.4 ?
C8 C9 H9A . . 110.4 ?
O2 C9 H9B . . 110.4 ?
C8 C9 H9B . . 110.4 ?
H9A C9 H9B . . 108.6 ?
N1 C10 C11 . . 120.6(2) ?
N1 C10 H10 . . 119.7 ?
C11 C10 H10 . . 119.7 ?
C16 C11 C12 . . 117.1(2) ?
C16 C11 C10 . . 120.6(2) ?
C12 C11 C10 . . 122.3(2) ?
O3 C12 C13 . . 116.9(2) ?
O3 C12 C11 . . 121.6(2) ?
C13 C12 C11 . . 121.5(2) ?
C14 C13 C12 . . 119.3(2) ?
C14 C13 H13 . . 120.4 ?
C12 C13 H13 . . 120.4 ?
O4 C14 C15 . . 116.1(2) ?
O4 C14 C13 . . 123.6(2) ?
C15 C14 C13 . . 120.3(2) ?
C16 C15 C14 . . 119.7(2) ?
C16 C15 H15 . . 120.2 ?
C14 C15 H15 . . 120.2 ?
C15 C16 C11 . . 122.2(2) ?
C15 C16 H16 . . 118.9 ?
C11 C16 H16 . . 118.9 ?
O4 C17 H17A . . 109.5 ?
O4 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
O4 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
N2 C18 C19 . . 123.3(2) ?
N2 C18 H18 . . 118.3 ?
C19 C18 H18 . . 118.3 ?
C24 C19 C20 . . 117.4(2) ?
C24 C19 C18 . . 119.8(2) ?
C20 C19 C18 . . 122.8(2) ?
O5 C20 C21 . . 118.0(2) ?
O5 C20 C19 . . 121.3(2) ?
C21 C20 C19 . . 120.8(2) ?
C22 C21 C20 . . 119.7(2) ?
C22 C21 H21 . . 120.1 ?
C20 C21 H21 . . 120.1 ?
C21 C22 O6 . . 124.4(3) ?
C21 C22 C23 . . 120.8(2) ?
O6 C22 C23 . . 114.8(3) ?
C24 C23 C22 . . 118.7(3) ?
C24 C23 H23 . . 120.7 ?
C22 C23 H23 . . 120.7 ?
C23 C24 C19 . . 122.5(2) ?
C23 C24 H24 . . 118.7 ?
C19 C24 H24 . . 118.7 ?
O6 C25 H25A . . 109.5 ?
O6 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
O6 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 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
N1 C10 . 1.280(3) ?
N1 O1 . 1.394(2) ?
N2 C18 . 1.266(3) ?
N2 O2 . 1.409(2) ?
O1 C1 . 1.443(3) ?
O2 C9 . 1.410(3) ?
O3 C12 . 1.353(2) ?
O3 H3 . 0.8200 ?
O4 C14 . 1.366(3) ?
O4 C17 . 1.410(3) ?
O5 C20 . 1.349(3) ?
O5 H5 . 0.8200 ?
O6 C22 . 1.369(3) ?
O6 C25 . 1.410(3) ?
C1 C2 . 1.476(3) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 C3 . 1.513(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.509(3) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.504(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.512(3) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.511(3) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C8 . 1.512(3) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9 . 1.501(3) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.441(3) ?
C10 H10 . 0.9300 ?
C11 C16 . 1.390(3) ?
C11 C12 . 1.390(3) ?
C12 C13 . 1.379(3) ?
C13 C14 . 1.377(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.377(3) ?
C15 C16 . 1.358(3) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C18 C19 . 1.446(3) ?
C18 H18 . 0.9300 ?
C19 C24 . 1.385(3) ?
C19 C20 . 1.394(3) ?
C20 C21 . 1.384(3) ?
C21 C22 . 1.367(3) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.383(3) ?
C23 C24 . 1.366(3) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 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
C17 H17B O4 2_536 0.96 2.68 3.369(3) 129.1
C18 H18 O3 1_665 0.93 2.40 3.295(3) 160.4
C25 H25C O3 2_657 0.96 2.59 3.541(4) 170.1
C25 H25B O6 2_777 0.96 2.61 3.469(4) 149.8
O3 H3 N1 1 0.820 1.858 2.583(4) 146.69
O5 H5 N2 1 0.820 1.939 2.663(4) 146.83
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
C10 N1 O1 C1 . . . . 178.4(2) ?
C18 N2 O2 C9 . . . . 175.3(2) ?
N1 O1 C1 C2 . . . . 176.5(2) ?
O1 C1 C2 C3 . . . . -179.1(2) ?
C1 C2 C3 C4 . . . . -178.0(2) ?
C2 C3 C4 C5 . . . . 178.9(2) ?
C3 C4 C5 C6 . . . . -176.9(2) ?
C4 C5 C6 C7 . . . . -178.7(2) ?
C5 C6 C7 C8 . . . . -180.0(2) ?
C6 C7 C8 C9 . . . . -178.3(2) ?
N2 O2 C9 C8 . . . . -179.98(18) ?
C7 C8 C9 O2 . . . . -177.8(2) ?
O1 N1 C10 C11 . . . . 179.65(19) ?
N1 C10 C11 C16 . . . . -179.8(2) ?
N1 C10 C11 C12 . . . . -0.7(4) ?
C16 C11 C12 O3 . . . . 178.9(2) ?
C10 C11 C12 O3 . . . . -0.3(3) ?
C16 C11 C12 C13 . . . . -1.0(3) ?
C10 C11 C12 C13 . . . . 179.8(2) ?
O3 C12 C13 C14 . . . . -178.4(2) ?
C11 C12 C13 C14 . . . . 1.5(3) ?
C17 O4 C14 C15 . . . . 176.3(2) ?
C17 O4 C14 C13 . . . . -3.4(3) ?
C12 C13 C14 O4 . . . . 178.7(2) ?
C12 C13 C14 C15 . . . . -1.0(4) ?
O4 C14 C15 C16 . . . . -179.6(2) ?
C13 C14 C15 C16 . . . . 0.1(4) ?
C14 C15 C16 C11 . . . . 0.3(4) ?
C12 C11 C16 C15 . . . . 0.1(4) ?
C10 C11 C16 C15 . . . . 179.3(2) ?
O2 N2 C18 C19 . . . . 178.71(19) ?
N2 C18 C19 C24 . . . . -178.5(2) ?
N2 C18 C19 C20 . . . . 2.1(4) ?
C24 C19 C20 O5 . . . . -179.7(2) ?
C18 C19 C20 O5 . . . . -0.2(3) ?
C24 C19 C20 C21 . . . . 0.6(3) ?
C18 C19 C20 C21 . . . . -179.9(2) ?
O5 C20 C21 C22 . . . . -179.9(2) ?
C19 C20 C21 C22 . . . . -0.2(4) ?
C20 C21 C22 O6 . . . . 179.2(2) ?
C20 C21 C22 C23 . . . . -0.7(4) ?
C25 O6 C22 C21 . . . . 5.4(4) ?
C25 O6 C22 C23 . . . . -174.7(2) ?
C21 C22 C23 C24 . . . . 1.1(4) ?
O6 C22 C23 C24 . . . . -178.8(2) ?
C22 C23 C24 C19 . . . . -0.6(4) ?
C20 C19 C24 C23 . . . . -0.2(3) ?
C18 C19 C24 C23 . . . . -179.7(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 26000905
