#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/08/7150883.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7150883
loop_
_publ_author_name
'Fischer, Lucile'
'Didierjean, Claude'
'Jolibois, Franck'
'Semetey, Vincent'
'Manuel Lozano, Jose'
'Briand, Jean-Paul'
'Marraud, Michel'
'Poteau, Romuald'
'Guichard, Gilles'
_publ_section_title
;
 Propensity for local folding induced by the urea fragment in
 short-chain oligomers
;
_journal_issue                   14
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              2596
_journal_page_last               2610
_journal_paper_doi               10.1039/b801139g
_journal_volume                  6
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C13 H25 N3 O3'
_chemical_formula_sum            'C13 H25 N3 O3'
_chemical_formula_weight         271.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             2007-04-26T12:34:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.536(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.4284(2)
_cell_length_b                   15.8240(3)
_cell_length_c                   21.0020(5)
_cell_measurement_reflns_used    11307
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.018
_cell_measurement_wavelength     0.71073
_cell_volume                     3098.68(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11307
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.95
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0868P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.128
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                2996
_reflns_number_total             5770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801139g-1.txt
_cod_data_source_block           import
_cod_original_cell_volume        3098.68(11)
_cod_database_code               7150883
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4704(2) -0.06249(14) 0.64364(11) 0.0668(6) Uani 1 1 d . . .
C2 C 0.5832(3) -0.07793(17) 0.70134(13) 0.0978(9) Uani 1 1 d . . .
H2A H 0.551 -0.0555 0.7392 0.147 Uiso 1 1 calc R . .
H2B H 0.6708 -0.0505 0.695 0.147 Uiso 1 1 calc R . .
H2C H 0.5995 -0.1376 0.7066 0.147 Uiso 1 1 calc R . .
C3 C 0.3247(3) -0.09645(18) 0.65344(16) 0.1161(11) Uani 1 1 d . . .
H3A H 0.2561 -0.0846 0.616 0.174 Uiso 1 1 calc R . .
H3B H 0.2949 -0.0698 0.6903 0.174 Uiso 1 1 calc R . .
H3C H 0.331 -0.1564 0.6602 0.174 Uiso 1 1 calc R . .
C4 C 0.5158(3) -0.09650(17) 0.58299(13) 0.0967(9) Uani 1 1 d . . .
H4A H 0.4421 -0.0855 0.5473 0.145 Uiso 1 1 calc R . .
H4B H 0.5313 -0.1563 0.5872 0.145 Uiso 1 1 calc R . .
H4C H 0.6031 -0.0694 0.5757 0.145 Uiso 1 1 calc R . .
O1 O 0.46570(14) 0.03043(9) 0.64155(6) 0.0616(4) Uani 1 1 d . . .
C5 C 0.3712(2) 0.07148(14) 0.59807(10) 0.0540(5) Uani 1 1 d . . .
O2 O 0.29179(15) 0.03908(10) 0.55412(7) 0.0737(5) Uani 1 1 d . . .
N1 N 0.37514(16) 0.15512(11) 0.60956(8) 0.0512(4) Uani 1 1 d . . .
C6 C 0.47275(19) 0.19853(13) 0.65928(9) 0.0494(5) Uani 1 1 d . . .
H6 H 0.5706 0.1774 0.6597 0.059 Uiso 1 1 calc R . .
C7 C 0.4624(2) 0.28934(15) 0.63508(12) 0.0720(7) Uani 1 1 d . . .
H7A H 0.478 0.3289 0.6707 0.086 Uiso 1 1 calc R . .
H7B H 0.5321 0.3001 0.6064 0.086 Uiso 1 1 calc R . .
C8 C 0.3117(3) 0.29625(15) 0.59969(13) 0.0788(7) Uani 1 1 d . . .
H8A H 0.2434 0.3045 0.6294 0.095 Uiso 1 1 calc R . .
H8B H 0.3033 0.3426 0.5692 0.095 Uiso 1 1 calc R . .
C9 C 0.2888(2) 0.21318(14) 0.56595(10) 0.0627(6) Uani 1 1 d . . .
H9A H 0.1883 0.1972 0.56 0.075 Uiso 1 1 calc R . .
H9B H 0.3216 0.2149 0.5243 0.075 Uiso 1 1 calc R . .
N2 N 0.42988(15) 0.18697(11) 0.72187(7) 0.0514(4) Uani 1 1 d . . .
H2 H 0.3405 0.1911 0.7255 0.062 Uiso 1 1 calc R . .
C10 C 0.52486(19) 0.16996(12) 0.77481(10) 0.0479(5) Uani 1 1 d . . .
O3 O 0.65595(13) 0.17166(10) 0.77475(7) 0.0662(4) Uani 1 1 d . . .
N3 N 0.46720(15) 0.15215(11) 0.82856(8) 0.0561(5) Uani 1 1 d . . .
H3 H 0.3753 0.1525 0.8261 0.067 Uiso 1 1 calc R . .
C11 C 0.5523(2) 0.13246(14) 0.89017(10) 0.0561(6) Uani 1 1 d . . .
H11 H 0.6297 0.1742 0.8982 0.067 Uiso 1 1 calc R . .
C12 C 0.4596(2) 0.14132(16) 0.94257(11) 0.0773(7) Uani 1 1 d . . .
H12A H 0.4198 0.1972 0.9414 0.116 Uiso 1 1 calc R . .
H12B H 0.5167 0.1318 0.9837 0.116 Uiso 1 1 calc R . .
H12C H 0.3834 0.1006 0.9359 0.116 Uiso 1 1 calc R . .
C13 C 0.6200(3) 0.04573(17) 0.89060(13) 0.0917(8) Uani 1 1 d . . .
H13A H 0.6786 0.0424 0.857 0.138 Uiso 1 1 calc R . .
H13B H 0.5461 0.0036 0.8836 0.138 Uiso 1 1 calc R . .
H13C H 0.6783 0.0362 0.9315 0.138 Uiso 1 1 calc R . .
C21 C 0.9341(2) 0.41598(13) 0.64798(11) 0.0621(6) Uani 1 1 d . . .
C22 C 1.0540(3) 0.43434(16) 0.70196(13) 0.0922(8) Uani 1 1 d . . .
H22A H 1.1437 0.4177 0.6893 0.138 Uiso 1 1 calc R . .
H22B H 1.0387 0.4033 0.7396 0.138 Uiso 1 1 calc R . .
H22C H 1.056 0.4937 0.7113 0.138 Uiso 1 1 calc R . .
C23 C 0.7894(3) 0.43942(18) 0.66562(16) 0.1144(11) Uani 1 1 d . . .
H23A H 0.7159 0.427 0.6301 0.172 Uiso 1 1 calc R . .
H23B H 0.788 0.4987 0.6753 0.172 Uiso 1 1 calc R . .
H23C H 0.7725 0.4075 0.7026 0.172 Uiso 1 1 calc R . .
C24 C 0.9621(3) 0.45855(16) 0.58709(13) 0.0988(9) Uani 1 1 d . . .
H24A H 0.8845 0.4469 0.5532 0.148 Uiso 1 1 calc R . .
H24B H 1.05 0.4375 0.5752 0.148 Uiso 1 1 calc R . .
H24C H 0.9698 0.5185 0.594 0.148 Uiso 1 1 calc R . .
O21 O 0.94290(14) 0.32399(8) 0.64151(7) 0.0583(4) Uani 1 1 d . . .
C25 C 0.8499(2) 0.28143(14) 0.59833(10) 0.0495(5) Uani 1 1 d . B .
O22 O 0.76214(14) 0.31286(9) 0.55722(7) 0.0665(4) Uani 1 1 d . . .
N21 N 0.86784(16) 0.19709(11) 0.60638(7) 0.0505(4) Uani 1 1 d . . .
C26 C 0.97175(19) 0.15584(12) 0.65496(9) 0.0477(5) Uani 1 1 d . B .
H26 H 1.0667 0.1812 0.6552 0.057 Uiso 1 1 calc R A 1
C27 C 0.9720(3) 0.06545(14) 0.63008(12) 0.0717(7) Uani 0.522(8) 1 d P B 1
H27A H 1.0449 0.0579 0.6025 0.086 Uiso 0.522(8) 1 calc PR B 1
H27B H 0.9889 0.0255 0.6654 0.086 Uiso 0.522(8) 1 calc PR B 1
C28 C 0.8293(6) 0.0551(3) 0.5940(3) 0.070(2) Uani 0.522(8) 1 d P B 1
H28A H 0.7608 0.042 0.6228 0.084 Uiso 0.522(8) 1 calc PR B 1
H28B H 0.8282 0.0095 0.563 0.084 Uiso 0.522(8) 1 calc PR B 1
C29 C 0.7923(2) 0.13760(14) 0.56024(10) 0.0627(6) Uani 0.522(8) 1 d P B 1
H29A H 0.8275 0.14 0.5192 0.075 Uiso 0.522(8) 1 calc PR B 1
H29B H 0.6897 0.1477 0.5536 0.075 Uiso 0.522(8) 1 calc PR B 1
C47 C 0.9720(3) 0.06545(14) 0.63008(12) 0.0717(7) Uani 0.478(8) 1 d P B 2
H47A H 1.0697 0.0448 0.6332 0.086 Uiso 0.478(8) 1 calc PR B 2
H47B H 0.9198 0.0289 0.6555 0.086 Uiso 0.478(8) 1 calc PR B 2
C48 C 0.9018(8) 0.0654(4) 0.5613(3) 0.076(2) Uani 0.478(8) 1 d P B 2
H48A H 0.8547 0.0119 0.5497 0.091 Uiso 0.478(8) 1 calc PR B 2
H48B H 0.9707 0.0768 0.5324 0.091 Uiso 0.478(8) 1 calc PR B 2
C49 C 0.7923(2) 0.13760(14) 0.56024(10) 0.0627(6) Uani 0.478(8) 1 d P B 2
H49A H 0.7707 0.1625 0.5177 0.075 Uiso 0.478(8) 1 calc PR B 2
H49B H 0.704 0.1182 0.5739 0.075 Uiso 0.478(8) 1 calc PR B 2
N22 N 0.92937(15) 0.16309(10) 0.71827(7) 0.0474(4) Uani 1 1 d . . .
H22 H 0.8407 0.1554 0.7221 0.057 Uiso 1 1 calc R B .
C30 C 1.02282(19) 0.18134(12) 0.77136(9) 0.0452(5) Uani 1 1 d . B .
O23 O 1.15450(13) 0.18374(10) 0.77107(6) 0.0650(4) Uani 1 1 d . . .
N23 N 0.96438(15) 0.19559(11) 0.82513(8) 0.0554(5) Uani 1 1 d . . .
H23 H 0.8738 0.1875 0.8238 0.066 Uiso 1 1 calc R B .
C31 C 1.04703(19) 0.22387(13) 0.88515(9) 0.0522(5) Uani 1 1 d . B .
H31 H 1.1356 0.1906 0.8928 0.063 Uiso 1 1 calc R . .
C32 C 0.9626(2) 0.20638(16) 0.93940(10) 0.0733(7) Uani 1 1 d . . .
H32A H 0.9399 0.1473 0.9401 0.11 Uiso 1 1 calc R B .
H32B H 0.8756 0.2387 0.9331 0.11 Uiso 1 1 calc R . .
H32C H 1.0188 0.222 0.9796 0.11 Uiso 1 1 calc R . .
C33 C 1.0872(3) 0.31553(17) 0.88267(12) 0.0925(8) Uani 1 1 d . . .
H33A H 1.1406 0.3245 0.8477 0.139 Uiso 1 1 calc R B .
H33B H 1.145 0.3312 0.9225 0.139 Uiso 1 1 calc R . .
H33C H 1.0018 0.3494 0.8762 0.139 Uiso 1 1 calc R . .
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 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C4 110.11(19) . . ?
O1 C1 C2 101.54(18) . . ?
C4 C1 C2 111.5(2) . . ?
O1 C1 C3 109.53(18) . . ?
C4 C1 C3 111.5(2) . . ?
C2 C1 C3 112.2(2) . . ?
C5 O1 C1 121.12(17) . . ?
O2 C5 O1 125.8(2) . . ?
O2 C5 N1 123.4(2) . . ?
O1 C5 N1 110.83(18) . . ?
C5 N1 C6 126.17(17) . . ?
C5 N1 C9 120.63(18) . . ?
C6 N1 C9 112.81(17) . . ?
N2 C6 N1 111.13(14) . . ?
N2 C6 C7 114.26(17) . . ?
N1 C6 C7 101.73(16) . . ?
C8 C7 C6 104.03(17) . . ?
C9 C8 C7 103.30(18) . . ?
N1 C9 C8 103.20(18) . . ?
C10 N2 C6 122.37(15) . . ?
O3 C10 N2 122.47(18) . . ?
O3 C10 N3 122.06(19) . . ?
N2 C10 N3 115.46(16) . . ?
C10 N3 C11 123.42(16) . . ?
N3 C11 C12 109.05(16) . . ?
N3 C11 C13 112.14(18) . . ?
C12 C11 C13 111.67(19) . . ?
O21 C21 C24 110.29(18) . . ?
O21 C21 C22 102.41(17) . . ?
C24 C21 C22 110.3(2) . . ?
O21 C21 C23 109.40(18) . . ?
C24 C21 C23 112.2(2) . . ?
C22 C21 C23 111.8(2) . . ?
C25 O21 C21 121.31(16) . . ?
O22 C25 O21 125.7(2) . . ?
O22 C25 N21 123.65(19) . . ?
O21 C25 N21 110.66(18) . . ?
C25 N21 C29 120.93(17) . . ?
C25 N21 C26 125.96(17) . . ?
C29 N21 C26 112.75(17) . . ?
N22 C26 N21 110.99(14) . . ?
N22 C26 C27 113.84(17) . . ?
N21 C26 C27 102.44(16) . . ?
C28 C27 C26 103.7(2) . . ?
C27 C28 C29 106.2(3) . . ?
N21 C29 C28 101.0(2) . . ?
C30 N22 C26 122.79(15) . . ?
O23 C30 N22 122.28(17) . . ?
O23 C30 N23 122.15(18) . . ?
N22 C30 N23 115.56(15) . . ?
C30 N23 C31 123.11(15) . . ?
N23 C31 C33 111.93(18) . . ?
N23 C31 C32 108.91(15) . . ?
C33 C31 C32 111.56(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.471(2) . ?
C1 C4 1.503(3) . ?
C1 C2 1.509(3) . ?
C1 C3 1.517(3) . ?
O1 C5 1.345(2) . ?
C5 O2 1.212(2) . ?
C5 N1 1.345(2) . ?
N1 C6 1.457(2) . ?
N1 C9 1.458(2) . ?
C6 N2 1.443(2) . ?
C6 C7 1.523(3) . ?
C7 C8 1.506(3) . ?
C8 C9 1.494(3) . ?
N2 C10 1.347(2) . ?
C10 O3 1.236(2) . ?
C10 N3 1.353(2) . ?
N3 C11 1.452(2) . ?
C11 C12 1.510(3) . ?
C11 C13 1.513(3) . ?
C21 O21 1.466(2) . ?
C21 C24 1.503(3) . ?
C21 C22 1.506(3) . ?
C21 C23 1.511(3) . ?
O21 C25 1.345(2) . ?
C25 O22 1.211(2) . ?
C25 N21 1.353(2) . ?
N21 C29 1.459(2) . ?
N21 C26 1.459(2) . ?
C26 N22 1.449(2) . ?
C26 C27 1.523(3) . ?
C27 C28 1.453(5) . ?
C28 C29 1.503(5) . ?
N22 C30 1.346(2) . ?
C30 O23 1.2430(19) . ?
C30 N23 1.347(2) . ?
N23 C31 1.451(2) . ?
C31 C33 1.502(3) . ?
C31 C32 1.509(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O23 0.86 2.12 2.9340(19) 157.3 1_455
N3 H3 O23 0.86 2.28 3.057(2) 150.2 1_455
N22 H22 O3 0.86 2.21 2.9964(19) 151.4 .
N23 H23 O3 0.86 2.17 2.9674(19) 153.8 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C1 O1 C5 65.2(2) . . . . ?
C2 C1 O1 C5 -176.47(17) . . . . ?
C3 C1 O1 C5 -57.7(3) . . . . ?
C1 O1 C5 O2 -6.8(3) . . . . ?
C1 O1 C5 N1 173.10(16) . . . . ?
O2 C5 N1 C6 -176.59(18) . . . . ?
O1 C5 N1 C6 3.5(3) . . . . ?
O2 C5 N1 C9 -4.3(3) . . . . ?
O1 C5 N1 C9 175.81(15) . . . . ?
C5 N1 C6 N2 -76.3(2) . . . . ?
C9 N1 C6 N2 110.89(18) . . . . ?
C5 N1 C6 C7 161.66(18) . . . . ?
C9 N1 C6 C7 -11.1(2) . . . . ?
N2 C6 C7 C8 -89.2(2) . . . . ?
N1 C6 C7 C8 30.6(2) . . . . ?
C6 C7 C8 C9 -39.3(2) . . . . ?
C5 N1 C9 C8 173.89(17) . . . . ?
C6 N1 C9 C8 -12.9(2) . . . . ?
C7 C8 C9 N1 31.7(2) . . . . ?
N1 C6 N2 C10 136.97(18) . . . . ?
C7 C6 N2 C10 -108.6(2) . . . . ?
C6 N2 C10 O3 7.6(3) . . . . ?
C6 N2 C10 N3 -173.41(16) . . . . ?
O3 C10 N3 C11 -0.9(3) . . . . ?
N2 C10 N3 C11 -179.86(17) . . . . ?
C10 N3 C11 C12 163.49(19) . . . . ?
C10 N3 C11 C13 -72.3(2) . . . . ?
C24 C21 O21 C25 -64.1(2) . . . . ?
C22 C21 O21 C25 178.51(18) . . . . ?
C23 C21 O21 C25 59.7(3) . . . . ?
C21 O21 C25 O22 7.9(3) . . . . ?
C21 O21 C25 N21 -172.62(15) . . . . ?
O22 C25 N21 C29 7.4(3) . . . . ?
O21 C25 N21 C29 -172.09(15) . . . . ?
O22 C25 N21 C26 179.93(17) . . . . ?
O21 C25 N21 C26 0.5(3) . . . . ?
C25 N21 C26 N22 73.1(2) . . . . ?
C29 N21 C26 N22 -113.86(17) . . . . ?
C25 N21 C26 C27 -165.08(18) . . . . ?
C29 N21 C26 C27 8.0(2) . . . . ?
N22 C26 C27 C28 92.0(4) . . . . ?
N21 C26 C27 C28 -27.9(4) . . . . ?
C26 C27 C28 C29 38.2(5) . . . . ?
C25 N21 C29 C28 -172.3(3) . . . . ?
C26 N21 C29 C28 14.2(4) . . . . ?
C27 C28 C29 N21 -32.3(5) . . . . ?
N21 C26 N22 C30 -137.45(18) . . . . ?
C27 C26 N22 C30 107.6(2) . . . . ?
C26 N22 C30 O23 -8.4(3) . . . . ?
C26 N22 C30 N23 172.55(16) . . . . ?
O23 C30 N23 C31 7.0(3) . . . . ?
N22 C30 N23 C31 -173.97(17) . . . . ?
C30 N23 C31 C33 74.5(2) . . . . ?
C30 N23 C31 C32 -161.72(19) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139190268
