#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/75/2017510.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_2017510
loop_
_publ_author_name
'Kuś, Piotr'
'Borek, Jerzy'
'Jones, Peter G.'
_publ_section_title
;
 Two concomitant polymorphs of
 N,N'-bis[4-(diethylamino)phenyl]terephthaldiamide
;
_journal_coeditor_code           GD3326
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o93
_journal_page_last               o96
_journal_paper_doi               10.1107/S0108270110001952
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C28 H34 N4 O2'
_chemical_formula_moiety         'C28 H34 N4 O2'
_chemical_formula_sum            'C28 H34 N4 O2'
_chemical_formula_weight         458.59
_chemical_name_systematic
;
N,N'-bis[4-(diethylamino)phenyl]terephthaldiamide
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 114.667(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5899(6)
_cell_length_b                   16.7899(8)
_cell_length_c                   13.4785(8)
_cell_measurement_reflns_used    11451
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.8267
_cell_measurement_theta_min      3.6015
_cell_volume                     2383.5(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3648
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Nova O'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12374
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         71.25
_diffrn_reflns_theta_min         4.96
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         2182
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0549
_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)+(0.0495P)²+10.0008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                2167
_reflns_number_total             2182
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd3326.cif
_cod_data_source_block           Im
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2017510
_cod_database_fobs_code          2017510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
C C1 0.0757(5) 0.3639(3) -0.0683(4) 0.0206(9) Uani d U 1 . .
C C2 0.0436(5) 0.4332(3) -0.0292(4) 0.0245(10) Uani d U 1 . .
H H2 -0.0134 0.4704 -0.0786 0.029 Uiso calc R 1 . .
C C3 0.0953(4) 0.4478(3) 0.0823(4) 0.0225(10) Uani d U 1 . .
H H3 0.0708 0.4945 0.1084 0.027 Uiso calc R 1 . .
C C4 0.1814(4) 0.3963(3) 0.1562(4) 0.0215(9) Uani d U 1 . .
C C5 0.2219(4) 0.3288(3) 0.1155(4) 0.0219(10) Uani d U 1 . .
H H5 0.2855 0.2944 0.1640 0.026 Uiso calc R 1 . .
C C6 0.1679(4) 0.3141(3) 0.0049(4) 0.0229(10) Uani d U 1 . .
H H6 0.1943 0.2687 -0.0222 0.028 Uiso calc R 1 . .
C C7 0.0067(4) 0.3399(3) -0.1847(4) 0.0200(9) Uani d U 1 . .
C C8 -0.0712(5) 0.3813(3) -0.3745(4) 0.0212(9) Uani d U 1 . .
C C9 -0.1963(5) 0.4044(3) -0.4299(4) 0.0252(10) Uani d U 1 . .
H H9 -0.2392 0.4277 -0.3905 0.030 Uiso calc R 1 . .
C C10 -0.2601(5) 0.3944(3) -0.5412(4) 0.0263(11) Uani d U 1 . .
H H10 -0.3456 0.4119 -0.5774 0.032 Uiso calc R 1 . .
C C11 -0.2002(5) 0.3583(3) -0.6030(4) 0.0234(10) Uani d U 1 . .
C C12 -0.0720(5) 0.3370(3) -0.5453(4) 0.0276(11) Uani d U 1 . .
H H12 -0.0272 0.3149 -0.5838 0.033 Uiso calc R 1 . .
C C13 -0.0096(5) 0.3476(3) -0.4334(4) 0.0244(10) Uani d U 1 . .
H H13 0.0766 0.3316 -0.3963 0.029 Uiso calc R 1 . .
C C14 -0.3964(5) 0.3673(4) -0.7742(4) 0.0342(12) Uani d U 1 . .
H H14A -0.4432 0.3588 -0.7282 0.041 Uiso calc R 1 . .
H H14B -0.4358 0.3330 -0.8396 0.041 Uiso calc R 1 . .
C C15 -0.4113(6) 0.4543(4) -0.8106(5) 0.0425(14) Uani d U 1 . .
H H15A -0.3693 0.4887 -0.7469 0.064 Uiso calc R 1 . .
H H15B -0.5017 0.4677 -0.8465 0.064 Uiso calc R 1 . .
H H15C -0.3723 0.4622 -0.8620 0.064 Uiso calc R 1 . .
C C16 -0.1987(5) 0.3107(3) -0.7754(4) 0.0324(12) Uani d U 1 . .
H H16A -0.2626 0.2888 -0.8448 0.039 Uiso calc R 1 . .
H H16B -0.1441 0.2661 -0.7340 0.039 Uiso calc R 1 . .
C C17 -0.1164(6) 0.3711(4) -0.8018(5) 0.0420(14) Uani d U 1 . .
H H17A -0.1694 0.4155 -0.8433 0.063 Uiso calc R 1 . .
H H17B -0.0774 0.3451 -0.8453 0.063 Uiso calc R 1 . .
H H17C -0.0498 0.3912 -0.7337 0.063 Uiso calc R 1 . .
C C18 0.2197(5) 0.4132(3) 0.2738(4) 0.0235(10) Uani d U 1 . .
C C19 0.3509(5) 0.3671(3) 0.4631(4) 0.0220(10) Uani d U 1 . .
C C20 0.2875(5) 0.4027(3) 0.5187(4) 0.0240(10) Uani d U 1 . .
H H20 0.2085 0.4285 0.4792 0.029 Uiso calc R 1 . .
C C21 0.3391(5) 0.4008(3) 0.6318(4) 0.0237(10) Uani d U 1 . .
H H21 0.2939 0.4253 0.6685 0.028 Uiso calc R 1 . .
C C22 0.4560(5) 0.3638(3) 0.6941(4) 0.0224(10) Uani d U 1 . .
C C23 0.5173(4) 0.3269(3) 0.6362(4) 0.0237(10) Uani d U 1 . .
H H23 0.5960 0.3007 0.6752 0.028 Uiso calc R 1 . .
C C24 0.4654(5) 0.3279(3) 0.5233(4) 0.0249(10) Uani d U 1 . .
H H24 0.5083 0.3015 0.4861 0.030 Uiso calc R 1 . .
C C25 0.4663(5) 0.4217(3) 0.8678(4) 0.0266(11) Uani d U 1 . .
H H25A 0.4277 0.4688 0.8215 0.032 Uiso calc R 1 . .
H H25B 0.5409 0.4402 0.9328 0.032 Uiso calc R 1 . .
C C26 0.3705(5) 0.3856(3) 0.9044(4) 0.0319(12) Uani d U 1 . .
H H26A 0.2969 0.3663 0.8405 0.048 Uiso calc R 1 . .
H H26B 0.3430 0.4260 0.9423 0.048 Uiso calc R 1 . .
H H26C 0.4098 0.3410 0.9540 0.048 Uiso calc R 1 . .
C C27 0.6219(5) 0.3190(3) 0.8716(4) 0.0246(10) Uani d U 1 . .
H H27A 0.6181 0.2680 0.8336 0.030 Uiso calc R 1 . .
H H27B 0.6208 0.3066 0.9430 0.030 Uiso calc R 1 . .
C C28 0.7460(5) 0.3603(3) 0.8914(4) 0.0320(11) Uani d U 1 . .
H H28A 0.7484 0.3726 0.8212 0.048 Uiso calc R 1 . .
H H28B 0.8171 0.3252 0.9338 0.048 Uiso calc R 1 . .
H H28C 0.7526 0.4098 0.9320 0.048 Uiso calc R 1 . .
N N1 -0.0042(4) 0.3937(3) -0.2593(3) 0.0250(9) Uani d DU 1 . .
H H01 0.049(5) 0.438(3) -0.237(5) 0.032(16) Uiso d D 1 . .
N N2 -0.2643(4) 0.3425(3) -0.7129(3) 0.0286(9) Uani d U 1 . .
N N3 0.3054(4) 0.3625(2) 0.3474(3) 0.0229(9) Uani d DU 1 . .
H H03 0.352(4) 0.328(3) 0.325(4) 0.012(12) Uiso d D 1 . .
N N4 0.5086(4) 0.3660(3) 0.8067(3) 0.0254(9) Uani d U 1 . .
O O1 -0.0413(3) 0.27224(19) -0.2074(3) 0.0265(7) Uani d U 1 . .
O O2 0.1730(4) 0.4695(2) 0.3030(3) 0.0293(8) Uani d U 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 118.9(4) ?
C2 C1 C7 . . 121.0(4) ?
C6 C1 C7 . . 120.0(4) ?
C3 C2 C1 . . 119.7(4) ?
C4 C3 C2 . . 121.7(5) ?
C3 C4 C5 . . 118.5(4) ?
C3 C4 C18 . . 117.1(4) ?
C5 C4 C18 . . 124.4(4) ?
C6 C5 C4 . . 119.1(4) ?
C5 C6 C1 . . 121.8(4) ?
O1 C7 N1 . . 123.2(4) ?
O1 C7 C1 . . 119.6(4) ?
N1 C7 C1 . . 117.1(4) ?
C9 C8 C13 . . 118.7(4) ?
C9 C8 N1 . . 121.1(4) ?
C13 C8 N1 . . 120.2(4) ?
C10 C9 C8 . . 121.3(4) ?
C9 C10 C11 . . 121.1(5) ?
N2 C11 C12 . . 121.1(4) ?
N2 C11 C10 . . 122.3(5) ?
C12 C11 C10 . . 116.5(4) ?
C13 C12 C11 . . 121.4(5) ?
C12 C13 C8 . . 120.9(5) ?
N2 C14 C15 . . 113.9(5) ?
N2 C16 C17 . . 114.8(5) ?
O2 C18 N3 . . 121.9(5) ?
O2 C18 C4 . . 120.8(4) ?
N3 C18 C4 . . 117.3(4) ?
C20 C19 C24 . . 118.6(4) ?
C20 C19 N3 . . 125.3(4) ?
C24 C19 N3 . . 116.0(4) ?
C19 C20 C21 . . 120.1(5) ?
C20 C21 C22 . . 122.2(5) ?
N4 C22 C23 . . 122.1(4) ?
N4 C22 C21 . . 121.2(4) ?
C23 C22 C21 . . 116.7(4) ?
C24 C23 C22 . . 121.3(4) ?
C23 C24 C19 . . 121.0(4) ?
N4 C25 C26 . . 112.9(4) ?
N4 C27 C28 . . 114.0(4) ?
C7 N1 C8 . . 124.2(4) ?
C11 N2 C16 . . 121.1(4) ?
C11 N2 C14 . . 121.3(4) ?
C16 N2 C14 . . 117.0(4) ?
C18 N3 C19 . . 125.8(4) ?
C22 N4 C25 . . 122.6(4) ?
C22 N4 C27 . . 121.1(4) ?
C25 N4 C27 . . 115.8(4) ?
C3 C2 H2 . . 120.1 ?
C1 C2 H2 . . 120.1 ?
C4 C3 H3 . . 119.1 ?
C2 C3 H3 . . 119.1 ?
C6 C5 H5 . . 120.5 ?
C4 C5 H5 . . 120.5 ?
C5 C6 H6 . . 119.1 ?
C1 C6 H6 . . 119.1 ?
C10 C9 H9 . . 119.3 ?
C8 C9 H9 . . 119.3 ?
C9 C10 H10 . . 119.4 ?
C11 C10 H10 . . 119.4 ?
C13 C12 H12 . . 119.3 ?
C11 C12 H12 . . 119.3 ?
C12 C13 H13 . . 119.5 ?
C8 C13 H13 . . 119.5 ?
N2 C14 H14A . . 108.8 ?
C15 C14 H14A . . 108.8 ?
N2 C14 H14B . . 108.8 ?
C15 C14 H14B . . 108.8 ?
H14A C14 H14B . . 107.7 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
N2 C16 H16A . . 108.6 ?
C17 C16 H16A . . 108.6 ?
N2 C16 H16B . . 108.6 ?
C17 C16 H16B . . 108.6 ?
H16A C16 H16B . . 107.5 ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C19 C20 H20 . . 119.9 ?
C21 C20 H20 . . 119.9 ?
C20 C21 H21 . . 118.9 ?
C22 C21 H21 . . 118.9 ?
C24 C23 H23 . . 119.3 ?
C22 C23 H23 . . 119.3 ?
C23 C24 H24 . . 119.5 ?
C19 C24 H24 . . 119.5 ?
N4 C25 H25A . . 109.0 ?
C26 C25 H25A . . 109.0 ?
N4 C25 H25B . . 109.0 ?
C26 C25 H25B . . 109.0 ?
H25A C25 H25B . . 107.8 ?
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 ?
N4 C27 H27A . . 108.8 ?
C28 C27 H27A . . 108.8 ?
N4 C27 H27B . . 108.8 ?
C28 C27 H27B . . 108.8 ?
H27A C27 H27B . . 107.6 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C7 N1 H01 . . 117(4) ?
C8 N1 H01 . . 117(4) ?
C18 N3 H03 . . 120(3) ?
C19 N3 H03 . . 113(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 . 1.390(7) ?
C1 C6 . 1.391(7) ?
C1 C7 . 1.490(6) ?
C2 C3 . 1.388(7) ?
C3 C4 . 1.380(7) ?
C4 C5 . 1.421(7) ?
C4 C18 . 1.485(7) ?
C5 C6 . 1.378(7) ?
C7 O1 . 1.245(6) ?
C7 N1 . 1.318(6) ?
C8 C9 . 1.382(7) ?
C8 C13 . 1.390(7) ?
C8 N1 . 1.432(6) ?
C9 C10 . 1.379(7) ?
C10 C11 . 1.423(7) ?
C11 N2 . 1.378(6) ?
C11 C12 . 1.406(7) ?
C12 C13 . 1.385(7) ?
C14 N2 . 1.465(7) ?
C14 C15 . 1.526(8) ?
C16 N2 . 1.452(7) ?
C16 C17 . 1.532(8) ?
C18 O2 . 1.232(6) ?
C18 N3 . 1.368(6) ?
C19 C20 . 1.386(7) ?
C19 C24 . 1.398(7) ?
C19 N3 . 1.425(6) ?
C20 C21 . 1.387(7) ?
C21 C22 . 1.406(7) ?
C22 N4 . 1.379(6) ?
C22 C23 . 1.401(7) ?
C23 C24 . 1.384(7) ?
C25 N4 . 1.460(6) ?
C25 C26 . 1.517(7) ?
C27 N4 . 1.467(6) ?
C27 C28 . 1.517(7) ?
C2 H2 . 0.9500 ?
C3 H3 . 0.9500 ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C20 H20 . 0.9500 ?
C21 H21 . 0.9500 ?
C23 H23 . 0.9500 ?
C24 H24 . 0.9500 ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
N1 H01 . 0.93(4) ?
N3 H03 . 0.92(4) ?
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
N1 H01 O2 2_564 0.93(4) 2.03(4) 2.960(5) 175(6)
N3 H03 O1 4 0.92(4) 2.24(4) 3.149(5) 168(4)
C5 H5 O1 4 0.95 2.32 3.262(6) 171.2
C14 H14A O1 4_454 0.99 2.55 3.223(7) 125.5
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
C6 C1 C2 C3 . . . . -5.7(7) ?
C7 C1 C2 C3 . . . . 169.9(4) ?
C1 C2 C3 C4 . . . . 2.0(7) ?
C2 C3 C4 C5 . . . . 3.1(7) ?
C2 C3 C4 C18 . . . . -173.5(4) ?
C3 C4 C5 C6 . . . . -4.4(7) ?
C18 C4 C5 C6 . . . . 171.9(4) ?
C4 C5 C6 C1 . . . . 0.7(7) ?
C2 C1 C6 C5 . . . . 4.4(7) ?
C7 C1 C6 C5 . . . . -171.3(4) ?
C2 C1 C7 O1 . . . . -126.1(5) ?
C6 C1 C7 O1 . . . . 49.5(6) ?
C2 C1 C7 N1 . . . . 51.4(6) y
C6 C1 C7 N1 . . . . -133.0(5) ?
C13 C8 C9 C10 . . . . 0.3(7) ?
N1 C8 C9 C10 . . . . 178.4(5) ?
C8 C9 C10 C11 . . . . 1.3(8) ?
C9 C10 C11 N2 . . . . 175.4(5) ?
C9 C10 C11 C12 . . . . -2.7(7) ?
N2 C11 C12 C13 . . . . -175.4(5) ?
C10 C11 C12 C13 . . . . 2.7(7) ?
C11 C12 C13 C8 . . . . -1.3(8) ?
C9 C8 C13 C12 . . . . -0.2(7) ?
N1 C8 C13 C12 . . . . -178.4(4) ?
C3 C4 C18 O2 . . . . 2.1(7) ?
C5 C4 C18 O2 . . . . -174.3(5) ?
C3 C4 C18 N3 . . . . -179.7(4) ?
C5 C4 C18 N3 . . . . 3.9(7) y
C24 C19 C20 C21 . . . . 1.5(7) ?
N3 C19 C20 C21 . . . . 177.5(5) ?
C19 C20 C21 C22 . . . . 0.3(8) ?
C20 C21 C22 N4 . . . . 176.8(5) ?
C20 C21 C22 C23 . . . . -1.5(7) ?
N4 C22 C23 C24 . . . . -177.5(5) ?
C21 C22 C23 C24 . . . . 0.7(7) ?
C22 C23 C24 C19 . . . . 1.1(8) ?
C20 C19 C24 C23 . . . . -2.3(7) ?
N3 C19 C24 C23 . . . . -178.6(4) ?
O1 C7 N1 C8 . . . . -0.4(8) ?
C1 C7 N1 C8 . . . . -177.8(4) y
C9 C8 N1 C7 . . . . 94.8(6) ?
C13 C8 N1 C7 . . . . -87.1(6) y
C12 C11 N2 C16 . . . . -6.3(7) ?
C10 C11 N2 C16 . . . . 175.7(5) ?
C12 C11 N2 C14 . . . . -177.6(5) ?
C10 C11 N2 C14 . . . . 4.4(7) ?
C17 C16 N2 C11 . . . . -74.9(6) ?
C17 C16 N2 C14 . . . . 96.8(6) ?
C15 C14 N2 C11 . . . . 81.9(6) ?
C15 C14 N2 C16 . . . . -89.8(6) ?
O2 C18 N3 C19 . . . . 0.1(8) ?
C4 C18 N3 C19 . . . . -178.0(4) y
C20 C19 N3 C18 . . . . 24.4(8) y
C24 C19 N3 C18 . . . . -159.6(5) ?
C23 C22 N4 C25 . . . . 162.3(5) ?
C21 C22 N4 C25 . . . . -15.9(7) ?
C23 C22 N4 C27 . . . . -9.7(7) ?
C21 C22 N4 C27 . . . . 172.2(5) ?
C26 C25 N4 C22 . . . . 96.6(5) ?
C26 C25 N4 C27 . . . . -91.1(5) ?
C28 C27 N4 C22 . . . . 86.1(6) ?
C28 C27 N4 C25 . . . . -86.3(5) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 236820
