#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/08/7150886.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_7150886
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_absolute_configuration syn
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C26 H40 N4 O6'
_chemical_formula_sum            'C26 H40 N4 O6'
_chemical_formula_weight         504.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-09-11T13:24:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3903(7)
_cell_length_b                   16.0688(10)
_cell_length_c                   19.4462(18)
_cell_measurement_reflns_used    7886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.816
_cell_measurement_theta_min      1.018
_cell_measurement_wavelength     0.71073
_cell_volume                     2934.3(4)
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7886
_diffrn_reflns_theta_full        20.66
_diffrn_reflns_theta_max         20.66
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.103
_refine_diff_density_min         -0.14
_refine_diff_density_rms         0.03
_refine_ls_extinction_coef       0.0092(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         1660
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0441
_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)+(0.0488P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                1038
_reflns_number_total             1660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801139g-2.txt
_cod_data_source_block           apsii57
_cod_database_code               7150886
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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 0.0724(7) 0.1177(4) 1.0421(4) 0.0724(18) Uani 1 1 d U . .
C2 C 0.0072(7) 0.0666(4) 1.1006(3) 0.091(2) Uani 1 1 d U . .
H2A H -0.0864 0.0485 1.0875 0.136 Uiso 1 1 calc R . .
H2B H 0.001 0.1003 1.1412 0.136 Uiso 1 1 calc R . .
H2C H 0.066 0.019 1.1096 0.136 Uiso 1 1 calc R . .
C3 C -0.0254(7) 0.1900(4) 1.0241(4) 0.100(2) Uani 1 1 d U . .
H3A H -0.1179 0.169 1.0122 0.15 Uiso 1 1 calc R . .
H3B H 0.0134 0.22 0.9858 0.15 Uiso 1 1 calc R . .
H3C H -0.0335 0.2265 1.063 0.15 Uiso 1 1 calc R . .
C4 C 0.2189(7) 0.1471(5) 1.0619(4) 0.123(3) Uani 1 1 d U . .
H4A H 0.2586 0.1791 1.0249 0.185 Uiso 1 1 calc R . .
H4B H 0.2787 0.0998 1.0709 0.185 Uiso 1 1 calc R . .
H4C H 0.2128 0.1809 1.1024 0.185 Uiso 1 1 calc R . .
O1 O 0.0782(4) 0.0585(2) 0.9855(2) 0.0700(12) Uani 1 1 d U . .
C5 C 0.1384(7) 0.0783(5) 0.9248(4) 0.074(2) Uani 1 1 d U . .
O2 O 0.1905(5) 0.1457(3) 0.9118(2) 0.0963(16) Uani 1 1 d U . .
N1 N 0.1307(5) 0.0151(4) 0.8810(3) 0.0667(14) Uani 1 1 d U . .
C6 C 0.0584(6) -0.0632(4) 0.8948(3) 0.0622(16) Uani 1 1 d U . .
H6 H -0.0402 -0.0532 0.9091 0.075 Uiso 1 1 calc R . .
C7 C 0.0629(7) -0.1058(4) 0.8233(3) 0.098(2) Uani 1 1 d U . .
H7A H 0.0755 -0.1654 0.828 0.118 Uiso 1 1 calc R . .
H7B H -0.0243 -0.0952 0.798 0.118 Uiso 1 1 calc R . .
C8 C 0.1896(8) -0.0669(5) 0.7873(4) 0.102(2) Uani 1 1 d U . .
H8A H 0.277 -0.0954 0.7997 0.123 Uiso 1 1 calc R . .
H8B H 0.1779 -0.0692 0.7378 0.123 Uiso 1 1 calc R . .
C9 C 0.1921(7) 0.0208(5) 0.8118(3) 0.088(2) Uani 1 1 d U . .
H9A H 0.2886 0.0422 0.8133 0.106 Uiso 1 1 calc R . .
H9B H 0.1349 0.0563 0.7824 0.106 Uiso 1 1 calc R . .
C10 C 0.1358(7) -0.1147(3) 0.9477(3) 0.0564(16) Uani 1 1 d U . .
O3 O 0.2650(4) -0.1190(2) 0.95035(19) 0.0719(13) Uani 1 1 d U . .
N2 N 0.0487(4) -0.1593(3) 0.9883(2) 0.0614(14) Uani 1 1 d U . .
H2 H -0.0416 -0.153 0.983 0.074 Uiso 1 1 calc R . .
C11 C 0.0974(6) -0.2177(4) 1.0406(3) 0.0589(15) Uani 1 1 d U . .
H11 H 0.2015 -0.2211 1.0386 0.071 Uiso 1 1 calc R . .
C12 C 0.0540(7) -0.1864(3) 1.1120(3) 0.0726(18) Uani 1 1 d U . .
H12A H -0.0489 -0.1882 1.1158 0.087 Uiso 1 1 calc R . .
H12B H 0.0834 -0.1288 1.1168 0.087 Uiso 1 1 calc R . .
C13 C 0.1193(9) -0.2374(5) 1.1707(3) 0.106(2) Uani 1 1 d U . .
H13 H 0.1033 -0.2964 1.1607 0.127 Uiso 1 1 calc R . .
C14 C 0.2774(9) -0.2236(7) 1.1761(4) 0.200(5) Uani 1 1 d U . .
H14A H 0.3218 -0.2375 1.1331 0.3 Uiso 1 1 calc R . .
H14B H 0.3156 -0.2582 1.2118 0.3 Uiso 1 1 calc R . .
H14C H 0.2957 -0.1662 1.1867 0.3 Uiso 1 1 calc R . .
C15 C 0.0445(10) -0.2170(5) 1.2378(4) 0.161(4) Uani 1 1 d U . .
H15A H -0.0555 -0.2281 1.2332 0.242 Uiso 1 1 calc R . .
H15B H 0.0584 -0.1593 1.2486 0.242 Uiso 1 1 calc R . .
H15C H 0.0833 -0.2507 1.274 0.242 Uiso 1 1 calc R . .
N3 N 0.0397(5) -0.2982(3) 1.0273(2) 0.0586(14) Uani 1 1 d U . .
H3 H -0.0513 -0.3044 1.0277 0.07 Uiso 1 1 calc R . .
C16 C 0.1235(7) -0.3659(4) 1.0140(3) 0.0532(16) Uani 1 1 d U . .
O4 O 0.2515(4) -0.3629(2) 1.0061(2) 0.0783(14) Uani 1 1 d U . .
N4 N 0.0484(5) -0.4376(3) 1.0115(3) 0.0794(17) Uani 1 1 d U . .
H4 H -0.0422 -0.4353 1.0177 0.095 Uiso 1 1 calc R . .
C17 C 0.1128(7) -0.5178(4) 0.9990(4) 0.0676(17) Uani 1 1 d U . .
H17 H 0.2163 -0.5104 1.0008 0.081 Uiso 1 1 calc R . .
C18 C 0.0718(7) -0.5801(3) 1.0555(3) 0.0780(19) Uani 1 1 d U . .
H18A H -0.0306 -0.5777 1.0619 0.094 Uiso 1 1 calc R . .
H18B H 0.0949 -0.6356 1.0395 0.094 Uiso 1 1 calc R . .
C19 C 0.1417(8) -0.5670(5) 1.1236(4) 0.084(2) Uani 1 1 d DU . .
C20 C 0.0972(10) -0.5058(5) 1.1673(5) 0.125(3) Uani 1 1 d DU . .
H20 H 0.0231 -0.4708 1.1542 0.15 Uiso 1 1 calc R . .
C21 C 0.1604(14) -0.4953(7) 1.2304(6) 0.173(5) Uani 1 1 d DU . .
H21 H 0.1281 -0.4531 1.2592 0.208 Uiso 1 1 calc R . .
C22 C 0.2673(15) -0.5441(9) 1.2516(7) 0.180(6) Uani 1 1 d DU . .
H22 H 0.3087 -0.5365 1.2946 0.216 Uiso 1 1 calc R . .
C23 C 0.3144(10) -0.6061(7) 1.2078(5) 0.151(4) Uani 1 1 d DU . .
H23 H 0.3881 -0.6412 1.2212 0.181 Uiso 1 1 calc R . .
C24 C 0.2513(9) -0.6155(5) 1.1440(4) 0.107(3) Uani 1 1 d DU . .
H24 H 0.2853 -0.6563 1.1143 0.129 Uiso 1 1 calc R . .
C25 C 0.0756(7) -0.5495(5) 0.9282(4) 0.0753(19) Uani 1 1 d U . .
O5 O 0.0056(6) -0.5146(3) 0.8861(3) 0.1103(19) Uani 1 1 d U . .
O6 O 0.1302(4) -0.6244(3) 0.9179(2) 0.0852(14) Uani 1 1 d U . .
C26 C 0.1039(8) -0.6646(4) 0.8525(3) 0.100(2) Uani 1 1 d U . .
H26A H 0.1487 -0.7183 0.8521 0.15 Uiso 1 1 calc R . .
H26B H 0.1424 -0.6311 0.8161 0.15 Uiso 1 1 calc R . .
H26C H 0.0032 -0.6711 0.8459 0.15 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 111.3(5) . . ?
O1 C1 C3 110.3(5) . . ?
C4 C1 C3 111.8(6) . . ?
O1 C1 C2 103.1(5) . . ?
C4 C1 C2 110.2(6) . . ?
C3 C1 C2 109.8(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 O1 C1 121.6(5) . . ?
O2 C5 N1 124.7(8) . . ?
O2 C5 O1 124.2(7) . . ?
N1 C5 O1 111.1(6) . . ?
C5 N1 C6 124.6(6) . . ?
C5 N1 C9 121.4(6) . . ?
C6 N1 C9 114.0(6) . . ?
N1 C6 C10 112.1(5) . . ?
N1 C6 C7 101.7(5) . . ?
C10 C6 C7 110.9(5) . . ?
N1 C6 H6 110.6 . . ?
C10 C6 H6 110.6 . . ?
C7 C6 H6 110.6 . . ?
C8 C7 C6 104.7(5) . . ?
C8 C7 H7A 110.8 . . ?
C6 C7 H7A 110.8 . . ?
C8 C7 H7B 110.8 . . ?
C6 C7 H7B 110.8 . . ?
H7A C7 H7B 108.9 . . ?
C9 C8 C7 104.8(6) . . ?
C9 C8 H8A 110.8 . . ?
C7 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
N1 C9 C8 103.2(6) . . ?
N1 C9 H9A 111.1 . . ?
C8 C9 H9A 111.1 . . ?
N1 C9 H9B 111.1 . . ?
C8 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
O3 C10 N2 123.6(6) . . ?
O3 C10 C6 122.7(6) . . ?
N2 C10 C6 113.6(5) . . ?
C10 N2 C11 124.2(5) . . ?
C10 N2 H2 117.9 . . ?
C11 N2 H2 117.9 . . ?
N3 C11 N2 109.8(5) . . ?
N3 C11 C12 111.2(5) . . ?
N2 C11 C12 109.7(5) . . ?
N3 C11 H11 108.7 . . ?
N2 C11 H11 108.7 . . ?
C12 C11 H11 108.7 . . ?
C11 C12 C13 113.1(5) . . ?
C11 C12 H12A 109 . . ?
C13 C12 H12A 109 . . ?
C11 C12 H12B 109 . . ?
C13 C12 H12B 109 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C15 111.4(7) . . ?
C14 C13 C12 111.6(7) . . ?
C15 C13 C12 109.9(6) . . ?
C14 C13 H13 108 . . ?
C15 C13 H13 108 . . ?
C12 C13 H13 108 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 N3 C11 122.5(5) . . ?
C16 N3 H3 118.7 . . ?
C11 N3 H3 118.7 . . ?
O4 C16 N4 123.2(6) . . ?
O4 C16 N3 124.2(6) . . ?
N4 C16 N3 112.6(5) . . ?
C16 N4 C17 123.2(5) . . ?
C16 N4 H4 118.4 . . ?
C17 N4 H4 118.4 . . ?
N4 C17 C25 111.0(6) . . ?
N4 C17 C18 110.9(5) . . ?
C25 C17 C18 112.0(5) . . ?
N4 C17 H17 107.6 . . ?
C25 C17 H17 107.6 . . ?
C18 C17 H17 107.6 . . ?
C19 C18 C17 115.6(5) . . ?
C19 C18 H18A 108.4 . . ?
C17 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
C24 C19 C20 117.8(8) . . ?
C24 C19 C18 120.9(7) . . ?
C20 C19 C18 121.3(9) . . ?
C19 C20 C21 120.8(11) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 121.8(14) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 118.1(14) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C22 C23 C24 119.6(12) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 121.8(9) . . ?
C19 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
O5 C25 O6 122.5(7) . . ?
O5 C25 C17 126.6(7) . . ?
O6 C25 C17 110.8(6) . . ?
C25 O6 C26 118.2(5) . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 1.457(6) . ?
C1 C4 1.504(8) . ?
C1 C3 1.522(8) . ?
C1 C2 1.530(7) . ?
C2 H2A 0.96 . ?
C2 H2B 0.96 . ?
C2 H2C 0.96 . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
O1 C5 1.347(7) . ?
C5 O2 1.215(7) . ?
C5 N1 1.327(7) . ?
N1 C6 1.455(7) . ?
N1 C9 1.466(7) . ?
C6 C10 1.507(7) . ?
C6 C7 1.550(7) . ?
C6 H6 0.98 . ?
C7 C8 1.516(8) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 C9 1.487(8) . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 O3 1.216(6) . ?
C10 N2 1.344(7) . ?
N2 C11 1.458(7) . ?
N2 H2 0.86 . ?
C11 N3 1.426(7) . ?
C11 C12 1.531(7) . ?
C11 H11 0.98 . ?
C12 C13 1.533(8) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 C14 1.505(10) . ?
C13 C15 1.518(9) . ?
C13 H13 0.98 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
N3 C16 1.367(6) . ?
N3 H3 0.86 . ?
C16 O4 1.213(6) . ?
C16 N4 1.352(6) . ?
N4 C17 1.444(6) . ?
N4 H4 0.86 . ?
C17 C25 1.510(8) . ?
C17 C18 1.535(8) . ?
C17 H17 0.98 . ?
C18 C19 1.493(9) . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 C24 1.351(9) . ?
C19 C20 1.365(9) . ?
C20 C21 1.374(12) . ?
C20 H20 0.93 . ?
C21 C22 1.339(14) . ?
C21 H21 0.93 . ?
C22 C23 1.384(14) . ?
C22 H22 0.93 . ?
C23 C24 1.384(10) . ?
C23 H23 0.93 . ?
C24 H24 0.93 . ?
C25 O5 1.190(7) . ?
C25 O6 1.324(7) . ?
O6 C26 1.448(6) . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
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
N3 H3 O3 0.86 2.16 2.934(6) 149.3 3_447
N2 H2 O4 0.86 1.97 2.815(6) 167 3_447
N4 H4 O3 0.86 2.1 2.908(6) 155.5 3_447
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 -57.6(8) . . . . ?
C3 C1 O1 C5 67.1(7) . . . . ?
C2 C1 O1 C5 -175.7(5) . . . . ?
C1 O1 C5 O2 -0.8(10) . . . . ?
C1 O1 C5 N1 -179.7(5) . . . . ?
O2 C5 N1 C6 -175.0(6) . . . . ?
O1 C5 N1 C6 3.9(8) . . . . ?
O2 C5 N1 C9 2.6(10) . . . . ?
O1 C5 N1 C9 -178.5(5) . . . . ?
C5 N1 C6 C10 -70.2(7) . . . . ?
C9 N1 C6 C10 112.1(6) . . . . ?
C5 N1 C6 C7 171.3(6) . . . . ?
C9 N1 C6 C7 -6.5(6) . . . . ?
N1 C6 C7 C8 24.8(6) . . . . ?
C10 C6 C7 C8 -94.6(6) . . . . ?
C6 C7 C8 C9 -34.6(7) . . . . ?
C5 N1 C9 C8 167.5(6) . . . . ?
C6 N1 C9 C8 -14.6(7) . . . . ?
C7 C8 C9 N1 29.9(7) . . . . ?
N1 C6 C10 O3 -38.3(8) . . . . ?
C7 C6 C10 O3 74.7(7) . . . . ?
N1 C6 C10 N2 146.0(5) . . . . ?
C7 C6 C10 N2 -101.1(6) . . . . ?
O3 C10 N2 C11 0.5(9) . . . . ?
C6 C10 N2 C11 176.2(5) . . . . ?
C10 N2 C11 N3 -122.5(6) . . . . ?
C10 N2 C11 C12 115.0(6) . . . . ?
N3 C11 C12 C13 66.6(7) . . . . ?
N2 C11 C12 C13 -171.7(6) . . . . ?
C11 C12 C13 C14 69.8(8) . . . . ?
C11 C12 C13 C15 -166.1(6) . . . . ?
N2 C11 N3 C16 118.5(5) . . . . ?
C12 C11 N3 C16 -119.9(6) . . . . ?
C11 N3 C16 O4 -7.0(9) . . . . ?
C11 N3 C16 N4 172.1(5) . . . . ?
O4 C16 N4 C17 -0.2(10) . . . . ?
N3 C16 N4 C17 -179.3(6) . . . . ?
C16 N4 C17 C25 -108.3(7) . . . . ?
C16 N4 C17 C18 126.6(6) . . . . ?
N4 C17 C18 C19 -73.1(7) . . . . ?
C25 C17 C18 C19 162.3(6) . . . . ?
C17 C18 C19 C24 -102.9(8) . . . . ?
C17 C18 C19 C20 77.1(8) . . . . ?
C24 C19 C20 C21 -1.2(10) . . . . ?
C18 C19 C20 C21 178.7(7) . . . . ?
C19 C20 C21 C22 0.0(15) . . . . ?
C20 C21 C22 C23 0.4(19) . . . . ?
C21 C22 C23 C24 0.4(18) . . . . ?
C20 C19 C24 C23 2.1(11) . . . . ?
C18 C19 C24 C23 -177.9(7) . . . . ?
C22 C23 C24 C19 -1.8(14) . . . . ?
N4 C17 C25 O5 1.4(10) . . . . ?
C18 C17 C25 O5 126.0(8) . . . . ?
N4 C17 C25 O6 -177.6(5) . . . . ?
C18 C17 C25 O6 -53.0(7) . . . . ?
O5 C25 O6 C26 0.5(10) . . . . ?
C17 C25 O6 C26 179.5(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653417
