#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/65/2226592.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_2226592
loop_
_publ_author_name
'Asiri, Abdullah M.'
'Khan, Salman A.'
'Tan, Kong Wai'
'Ng, Seik Weng'
_publ_section_title
;
 trans-3-(3,4-Dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
;
_journal_coeditor_code           LH5073
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1733
_journal_paper_doi               10.1107/S1600536810023196
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H14 N2 O4'
_chemical_formula_moiety         'C17 H14 N2 O4'
_chemical_formula_sum            'C17 H14 N2 O4'
_chemical_formula_weight         310.30
_chemical_name_systematic
;
trans-3-(3,4-Dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
;
_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                91.0940(10)
_cell_angle_beta                 99.5420(10)
_cell_angle_gamma                100.1560(10)
_cell_formula_units_Z            4
_cell_length_a                   10.2211(8)
_cell_length_b                   11.9460(9)
_cell_length_c                   12.2764(10)
_cell_measurement_reflns_used    4130
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.4
_cell_volume                     1453.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13853
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0468
_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)+(0.0681P)²+0.1844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                4851
_reflns_number_total             6628
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh5073.cif
_cod_data_source_block           I
_cod_database_code               2226592
_cod_database_fobs_code          2226592
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 0.83856(13) 0.82806(10) 0.70740(9) 0.0232(3) Uani d . 1 . .
O O2 0.77000(13) 0.93616(10) 0.53428(9) 0.0240(3) Uani d . 1 . .
O O3 1.55559(14) 0.19841(12) 0.52637(11) 0.0352(3) Uani d . 1 . .
O O4 1.53950(14) 0.26192(12) 0.36149(10) 0.0320(3) Uani d . 1 . .
O O5 0.70198(12) 0.97785(10) 0.86081(9) 0.0229(3) Uani d . 1 . .
O O6 0.86075(12) 0.93425(10) 1.03307(9) 0.0217(3) Uani d . 1 . .
O O7 0.08469(14) 1.67994(12) 1.06765(12) 0.0343(3) Uani d . 1 . .
O O8 0.21823(14) 1.70388(11) 1.22686(10) 0.0331(3) Uani d . 1 . .
N N1 1.05331(17) 0.49336(14) 0.73956(12) 0.0312(4) Uani d . 1 . .
N N2 1.51106(15) 0.25875(13) 0.45509(12) 0.0241(3) Uani d . 1 . .
N N3 0.34748(15) 1.21226(13) 0.81431(11) 0.0231(3) Uani d . 1 . .
N N4 0.17862(16) 1.65717(13) 1.13420(12) 0.0250(3) Uani d . 1 . .
C C1 1.04870(18) 0.72332(15) 0.52312(13) 0.0206(4) Uani d . 1 . .
C C2 0.99041(17) 0.73654(14) 0.61828(13) 0.0199(4) Uani d . 1 . .
H H2 1.0132 0.6944 0.6813 0.024 Uiso calc R 1 . .
C C3 0.90092(17) 0.80994(14) 0.62037(12) 0.0186(4) Uani d . 1 . .
C C4 0.86490(17) 0.87172(14) 0.52605(13) 0.0193(4) Uani d . 1 . .
C C5 0.92618(18) 0.86239(15) 0.43441(13) 0.0207(4) Uani d . 1 . .
H H5 0.9058 0.9065 0.3723 0.025 Uiso calc R 1 . .
C C6 1.01697(18) 0.78904(15) 0.43308(13) 0.0214(4) Uani d . 1 . .
H H6 1.0583 0.7834 0.3698 0.026 Uiso calc R 1 . .
C C7 0.86525(19) 0.76349(16) 0.80335(13) 0.0243(4) Uani d . 1 . .
H H7A 0.8146 0.7843 0.8594 0.036 Uiso calc R 1 . .
H H7B 0.9620 0.7800 0.8334 0.036 Uiso calc R 1 . .
H H7C 0.8374 0.6820 0.7828 0.036 Uiso calc R 1 . .
C C8 0.72379(19) 0.99399(16) 0.43758(13) 0.0259(4) Uani d . 1 . .
H H8A 0.6562 1.0379 0.4537 0.039 Uiso calc R 1 . .
H H8B 0.6834 0.9379 0.3766 0.039 Uiso calc R 1 . .
H H8C 0.8003 1.0455 0.4165 0.039 Uiso calc R 1 . .
C C9 1.13862(18) 0.64400(15) 0.51114(13) 0.0222(4) Uani d . 1 . .
H H9 1.1877 0.6586 0.4521 0.027 Uiso calc R 1 . .
C C10 1.16493(18) 0.55272(15) 0.56936(13) 0.0211(4) Uani d . 1 . .
C C11 1.10295(18) 0.52212(15) 0.66500(13) 0.0215(4) Uani d . 1 . .
C C12 1.25355(17) 0.47620(14) 0.53921(13) 0.0188(4) Uani d . 1 . .
C C13 1.29928(17) 0.39916(14) 0.61403(13) 0.0198(4) Uani d . 1 . .
H H13 1.2727 0.3960 0.6846 0.024 Uiso calc R 1 . .
C C14 1.38285(17) 0.32729(15) 0.58691(13) 0.0204(4) Uani d . 1 . .
H H14 1.4135 0.2749 0.6380 0.024 Uiso calc R 1 . .
C C15 1.42069(17) 0.33351(14) 0.48391(13) 0.0199(4) Uani d . 1 . .
C C16 1.37606(17) 0.40682(15) 0.40728(13) 0.0214(4) Uani d . 1 . .
H H16 1.4025 0.4085 0.3366 0.026 Uiso calc R 1 . .
C C17 1.29240(17) 0.47784(15) 0.43440(13) 0.0205(4) Uani d . 1 . .
H H17 1.2606 0.5284 0.3818 0.025 Uiso calc R 1 . .
C C20 0.61948(17) 1.17523(14) 1.06498(13) 0.0185(3) Uani d . 1 . .
C C21 0.61639(17) 1.11728(15) 0.96284(13) 0.0198(4) Uani d . 1 . .
H H21 0.5576 1.1331 0.8989 0.024 Uiso calc R 1 . .
C C22 0.69803(17) 1.03785(14) 0.95513(12) 0.0187(4) Uani d . 1 . .
C C23 0.78556(17) 1.01356(14) 1.04955(13) 0.0186(4) Uani d . 1 . .
C C24 0.78929(17) 1.07024(15) 1.15006(13) 0.0205(4) Uani d . 1 . .
H H24 0.8479 1.0541 1.2140 0.025 Uiso calc R 1 . .
C C25 0.70765(17) 1.15032(15) 1.15751(13) 0.0204(4) Uani d . 1 . .
H H25 0.7116 1.1890 1.2267 0.024 Uiso calc R 1 . .
C C26 0.62349(19) 1.00501(16) 0.76028(13) 0.0241(4) Uani d . 1 . .
H H26A 0.6351 0.9559 0.6990 0.036 Uiso calc R 1 . .
H H26B 0.6537 1.0849 0.7454 0.036 Uiso calc R 1 . .
H H26C 0.5281 0.9929 0.7676 0.036 Uiso calc R 1 . .
C C27 0.95890(18) 0.91253(16) 1.12473(13) 0.0236(4) Uani d . 1 . .
H H27A 1.0062 0.8538 1.1021 0.035 Uiso calc R 1 . .
H H27B 0.9133 0.8863 1.1863 0.035 Uiso calc R 1 . .
H H27C 1.0241 0.9827 1.1483 0.035 Uiso calc R 1 . .
C C28 0.53948(17) 1.26103(15) 1.08144(13) 0.0200(4) Uani d . 1 . .
H H28 0.5597 1.2965 1.1537 0.024 Uiso calc R 1 . .
C C29 0.44121(17) 1.29992(14) 1.01262(12) 0.0179(3) Uani d . 1 . .
C C30 0.39106(17) 1.24995(14) 0.90229(13) 0.0179(3) Uani d . 1 . .
C C31 0.37513(17) 1.39410(14) 1.04263(12) 0.0177(3) Uani d . 1 . .
C C32 0.25478(18) 1.41207(15) 0.97922(13) 0.0209(4) Uani d . 1 . .
H H32 0.2156 1.3634 0.9158 0.025 Uiso calc R 1 . .
C C33 0.19096(18) 1.49957(15) 1.00682(14) 0.0229(4) Uani d . 1 . .
H H33 0.1105 1.5126 0.9619 0.028 Uiso calc R 1 . .
C C34 0.24767(17) 1.56705(14) 1.10128(13) 0.0204(4) Uani d . 1 . .
C C35 0.36790(18) 1.55373(14) 1.16528(13) 0.0199(4) Uani d . 1 . .
H H35 0.4058 1.6023 1.2290 0.024 Uiso calc R 1 . .
C C36 0.43196(18) 1.46850(14) 1.13491(13) 0.0194(4) Uani d . 1 . .
H H36 0.5160 1.4600 1.1772 0.023 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
C3 O1 C7 . . 117.62(13) ?
C4 O2 C8 . . 117.01(12) ?
C22 O5 C26 . . 117.68(13) ?
C23 O6 C27 . . 117.60(12) ?
O3 N2 O4 . . 123.80(15) ?
O3 N2 C15 . . 118.02(13) ?
O4 N2 C15 . . 118.16(15) ?
O7 N4 O8 . . 124.42(15) ?
O7 N4 C34 . . 117.73(14) ?
O8 N4 C34 . . 117.85(15) ?
C6 C1 C2 . . 118.54(15) ?
C6 C1 C9 . . 116.93(14) ?
C2 C1 C9 . . 124.53(15) ?
C3 C2 C1 . . 120.58(15) ?
C3 C2 H2 . . 119.7 ?
C1 C2 H2 . . 119.7 ?
O1 C3 C2 . . 125.12(15) ?
O1 C3 C4 . . 114.88(14) ?
C2 C3 C4 . . 119.99(14) ?
O2 C4 C5 . . 125.28(15) ?
O2 C4 C3 . . 115.28(13) ?
C5 C4 C3 . . 119.44(15) ?
C6 C5 C4 . . 120.24(15) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C5 C6 C1 . . 121.08(14) ?
C5 C6 H6 . . 119.5 ?
C1 C6 H6 . . 119.5 ?
O1 C7 H7A . . 109.5 ?
O1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
O1 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
O2 C8 H8A . . 109.5 ?
O2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
O2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C1 . . 131.43(15) ?
C10 C9 H9 . . 114.3 ?
C1 C9 H9 . . 114.3 ?
C9 C10 C11 . . 121.11(15) ?
C9 C10 C12 . . 123.52(15) ?
C11 C10 C12 . . 115.34(15) ?
N1 C11 C10 . . 177.26(19) ?
C13 C12 C17 . . 118.40(15) ?
C13 C12 C10 . . 120.50(14) ?
C17 C12 C10 . . 121.09(15) ?
C14 C13 C12 . . 121.04(14) ?
C14 C13 H13 . . 119.5 ?
C12 C13 H13 . . 119.5 ?
C15 C14 C13 . . 118.55(16) ?
C15 C14 H14 . . 120.7 ?
C13 C14 H14 . . 120.7 ?
C16 C15 C14 . . 122.18(16) ?
C16 C15 N2 . . 118.92(14) ?
C14 C15 N2 . . 118.90(15) ?
C15 C16 C17 . . 119.09(14) ?
C15 C16 H16 . . 120.5 ?
C17 C16 H16 . . 120.5 ?
C16 C17 C12 . . 120.72(16) ?
C16 C17 H17 . . 119.6 ?
C12 C17 H17 . . 119.6 ?
C25 C20 C21 . . 118.28(15) ?
C25 C20 C28 . . 116.82(14) ?
C21 C20 C28 . . 124.90(15) ?
C22 C21 C20 . . 120.62(15) ?
C22 C21 H21 . . 119.7 ?
C20 C21 H21 . . 119.7 ?
O5 C22 C21 . . 124.87(15) ?
O5 C22 C23 . . 114.96(14) ?
C21 C22 C23 . . 120.17(14) ?
O6 C23 C24 . . 125.05(15) ?
O6 C23 C22 . . 115.42(13) ?
C24 C23 C22 . . 119.53(15) ?
C25 C24 C23 . . 120.21(15) ?
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
C24 C25 C20 . . 121.20(14) ?
C24 C25 H25 . . 119.4 ?
C20 C25 H25 . . 119.4 ?
O5 C26 H26A . . 109.5 ?
O5 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
O5 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
O6 C27 H27A . . 109.5 ?
O6 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
O6 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C29 C28 C20 . . 131.78(15) ?
C29 C28 H28 . . 114.1 ?
C20 C28 H28 . . 114.1 ?
C28 C29 C30 . . 121.52(15) ?
C28 C29 C31 . . 124.14(14) ?
C30 C29 C31 . . 114.33(14) ?
N3 C30 C29 . . 177.59(18) ?
C32 C31 C36 . . 118.01(15) ?
C32 C31 C29 . . 120.82(15) ?
C36 C31 C29 . . 121.17(15) ?
C33 C32 C31 . . 121.49(16) ?
C33 C32 H32 . . 119.3 ?
C31 C32 H32 . . 119.3 ?
C34 C33 C32 . . 118.21(16) ?
C34 C33 H33 . . 120.9 ?
C32 C33 H33 . . 120.9 ?
C35 C34 C33 . . 122.21(15) ?
C35 C34 N4 . . 118.82(15) ?
C33 C34 N4 . . 118.97(16) ?
C34 C35 C36 . . 118.78(15) ?
C34 C35 H35 . . 120.6 ?
C36 C35 H35 . . 120.6 ?
C35 C36 C31 . . 121.19(16) ?
C35 C36 H36 . . 119.4 ?
C31 C36 H36 . . 119.4 ?
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 C3 . 1.3639(18) ?
O1 C7 . 1.435(2) ?
O2 C4 . 1.355(2) ?
O2 C8 . 1.439(2) ?
O3 N2 . 1.2248(19) ?
O4 N2 . 1.2308(18) ?
O5 C22 . 1.3602(18) ?
O5 C26 . 1.432(2) ?
O6 C23 . 1.3528(19) ?
O6 C27 . 1.438(2) ?
O7 N4 . 1.226(2) ?
O8 N4 . 1.2299(19) ?
N1 C11 . 1.148(2) ?
N2 C15 . 1.471(2) ?
N3 C30 . 1.148(2) ?
N4 C34 . 1.472(2) ?
C1 C6 . 1.396(2) ?
C1 C2 . 1.415(2) ?
C1 C9 . 1.453(2) ?
C2 C3 . 1.377(2) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.417(2) ?
C4 C5 . 1.387(2) ?
C5 C6 . 1.386(2) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 C10 . 1.357(2) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.447(2) ?
C10 C12 . 1.478(2) ?
C12 C13 . 1.397(2) ?
C12 C17 . 1.408(2) ?
C13 C14 . 1.385(2) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.382(2) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.375(2) ?
C16 C17 . 1.379(2) ?
C16 H16 . 0.9500 ?
C17 H17 . 0.9500 ?
C20 C25 . 1.400(2) ?
C20 C21 . 1.414(2) ?
C20 C28 . 1.450(2) ?
C21 C22 . 1.381(2) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.410(2) ?
C23 C24 . 1.388(2) ?
C24 C25 . 1.387(2) ?
C24 H24 . 0.9500 ?
C25 H25 . 0.9500 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C28 C29 . 1.355(2) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.444(2) ?
C29 C31 . 1.481(2) ?
C31 C32 . 1.395(2) ?
C31 C36 . 1.404(2) ?
C32 C33 . 1.390(2) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.381(2) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.381(2) ?
C35 C36 . 1.381(2) ?
C35 H35 . 0.9500 ?
C36 H36 . 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
C6 C1 C2 C3 . . . . 2.1(3) ?
C9 C1 C2 C3 . . . . -176.79(16) ?
C7 O1 C3 C2 . . . . -1.8(2) ?
C7 O1 C3 C4 . . . . 176.78(15) ?
C1 C2 C3 O1 . . . . 179.45(16) ?
C1 C2 C3 C4 . . . . 1.0(3) ?
C8 O2 C4 C5 . . . . 3.9(2) ?
C8 O2 C4 C3 . . . . -175.80(15) ?
O1 C3 C4 O2 . . . . -2.5(2) ?
C2 C3 C4 O2 . . . . 176.11(15) ?
O1 C3 C4 C5 . . . . 177.76(15) ?
C2 C3 C4 C5 . . . . -3.6(3) ?
O2 C4 C5 C6 . . . . -176.56(16) ?
C3 C4 C5 C6 . . . . 3.1(3) ?
C4 C5 C6 C1 . . . . 0.0(3) ?
C2 C1 C6 C5 . . . . -2.6(3) ?
C9 C1 C6 C5 . . . . 176.37(16) ?
C6 C1 C9 C10 . . . . -163.11(19) ?
C2 C1 C9 C10 . . . . 15.8(3) ?
C1 C9 C10 C11 . . . . -2.8(3) ?
C1 C9 C10 C12 . . . . 175.28(17) ?
C9 C10 C12 C13 . . . . 166.39(17) ?
C11 C10 C12 C13 . . . . -15.4(2) ?
C9 C10 C12 C17 . . . . -14.5(3) ?
C11 C10 C12 C17 . . . . 163.69(16) ?
C17 C12 C13 C14 . . . . 1.1(3) ?
C10 C12 C13 C14 . . . . -179.74(16) ?
C12 C13 C14 C15 . . . . 0.2(3) ?
C13 C14 C15 C16 . . . . -1.3(3) ?
C13 C14 C15 N2 . . . . 179.07(15) ?
O3 N2 C15 C16 . . . . 176.16(16) ?
O4 N2 C15 C16 . . . . -2.5(2) ?
O3 N2 C15 C14 . . . . -4.2(2) ?
O4 N2 C15 C14 . . . . 177.10(16) ?
C14 C15 C16 C17 . . . . 1.0(3) ?
N2 C15 C16 C17 . . . . -179.36(15) ?
C15 C16 C17 C12 . . . . 0.4(3) ?
C13 C12 C17 C16 . . . . -1.4(3) ?
C10 C12 C17 C16 . . . . 179.45(16) ?
C25 C20 C21 C22 . . . . 0.3(3) ?
C28 C20 C21 C22 . . . . 179.07(16) ?
C26 O5 C22 C21 . . . . 5.0(2) ?
C26 O5 C22 C23 . . . . -175.15(15) ?
C20 C21 C22 O5 . . . . 179.90(16) ?
C20 C21 C22 C23 . . . . 0.1(3) ?
C27 O6 C23 C24 . . . . -4.6(2) ?
C27 O6 C23 C22 . . . . 175.45(15) ?
O5 C22 C23 O6 . . . . 0.0(2) ?
C21 C22 C23 O6 . . . . 179.80(15) ?
O5 C22 C23 C24 . . . . 179.98(15) ?
C21 C22 C23 C24 . . . . -0.2(3) ?
O6 C23 C24 C25 . . . . 179.92(16) ?
C22 C23 C24 C25 . . . . -0.1(3) ?
C23 C24 C25 C20 . . . . 0.5(3) ?
C21 C20 C25 C24 . . . . -0.6(3) ?
C28 C20 C25 C24 . . . . -179.45(16) ?
C25 C20 C28 C29 . . . . -175.78(18) ?
C21 C20 C28 C29 . . . . 5.4(3) ?
C20 C28 C29 C30 . . . . 4.5(3) ?
C20 C28 C29 C31 . . . . -176.36(17) ?
C28 C29 C31 C32 . . . . -164.68(16) ?
C30 C29 C31 C32 . . . . 14.5(2) ?
C28 C29 C31 C36 . . . . 15.9(3) ?
C30 C29 C31 C36 . . . . -164.91(15) ?
C36 C31 C32 C33 . . . . -1.0(2) ?
C29 C31 C32 C33 . . . . 179.49(15) ?
C31 C32 C33 C34 . . . . -1.9(3) ?
C32 C33 C34 C35 . . . . 3.2(3) ?
C32 C33 C34 N4 . . . . -177.59(15) ?
O7 N4 C34 C35 . . . . 168.39(16) ?
O8 N4 C34 C35 . . . . -12.2(2) ?
O7 N4 C34 C33 . . . . -10.9(2) ?
O8 N4 C34 C33 . . . . 168.55(16) ?
C33 C34 C35 C36 . . . . -1.4(3) ?
N4 C34 C35 C36 . . . . 179.41(15) ?
C34 C35 C36 C31 . . . . -1.8(2) ?
C32 C31 C36 C35 . . . . 2.9(2) ?
C29 C31 C36 C35 . . . . -177.60(15) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139079153
