#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/78/2017874.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_2017874
loop_
_publ_author_name
'Ashiq, Muhammad Irfan'
'Hussain, Ishtiaq'
'Dixon, Sally'
'Light, Mark E.'
'Kilburn, Jeremy D.'
_publ_section_title
;
 Dimeric supramolecular motifs of two carboxylate--guanidinium compounds
;
_journal_coeditor_code           UK3023
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o455
_journal_page_last               o458
_journal_paper_doi               10.1107/S0108270110029252
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H28 N6 O4, H2 O'
_chemical_formula_moiety         'C26 H28 N6 O4, H2 O'
_chemical_formula_sum            'C26 H30 N6 O5'
_chemical_formula_weight         506.56
_chemical_name_common
;
4-[[[6-[[[N-[3-(benzylamino)-3-oxo-propyl]carbamimidoyl]amino]methyl]
pyridine-2-carbonyl]amino]methyl]benzoic acid monohydrate
;
_chemical_name_systematic
;
N-[2-(benzylaminocarbonyl)ethyl]-N'-{6-[(4-
carboxylatobenzyl)aminocarbonyl]-2-pyridylmethyl}guanidinium monohydrate
;
_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                99.956(5)
_cell_angle_beta                 98.908(3)
_cell_angle_gamma                117.818(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0848(9)
_cell_length_b                   11.5591(7)
_cell_length_c                   11.9676(11)
_cell_measurement_reflns_used    98818
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1286.03(19)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics
;
CrystalMaker (CrystalMaker, 2005)
;
_computing_publication_material
;
WINGX (Farrugia, 1999) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20604
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.9816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5835
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0765
_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)+(0.0210P)²+1.6724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                4304
_reflns_number_total             5835
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            uk3023.cif
_cod_data_source_block           II
_cod_original_cell_volume        1286.03(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2017874
_cod_database_fobs_code          2017874
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 -0.93390(18) -0.24852(18) -0.18249(15) 0.0291(4) Uani d . 1 . .
O O2 -0.95992(19) -0.31392(18) -0.01815(17) 0.0330(4) Uani d . 1 . .
O O3 -0.41538(19) 0.30624(19) 0.41625(16) 0.0323(4) Uani d . 1 . .
O O4 0.52503(19) 0.52348(18) 0.30600(15) 0.0297(4) Uani d . 1 . .
N N1 -0.2870(2) 0.2710(2) 0.29848(18) 0.0241(5) Uani d . 1 . .
H H1 -0.2194 0.2523 0.2932 0.029 Uiso d R 1 . .
N N2 -0.0828(2) 0.3245(2) 0.48999(18) 0.0224(4) Uani d . 1 . .
N N3 0.1416(2) 0.3363(2) 0.43571(18) 0.0256(5) Uani d . 1 . .
H H3 0.0718 0.3374 0.3906 0.031 Uiso d R 1 . .
N N4 0.3476(2) 0.3298(2) 0.45022(18) 0.0272(5) Uani d . 1 . .
H H4A 0.4068 0.3163 0.4165 0.033 Uiso d R 1 . .
H H4B 0.3648 0.3511 0.5275 0.033 Uiso d R 1 . .
N N5 0.2005(2) 0.2865(2) 0.26816(18) 0.0274(5) Uani d . 1 . .
H H5 0.1207 0.2791 0.2322 0.033 Uiso d R 1 . .
N N6 0.4363(2) 0.6172(2) 0.19247(19) 0.0291(5) Uani d . 1 . .
H H6 0.3743 0.6037 0.1288 0.035 Uiso d R 1 . .
C C1 -0.8961(3) -0.2312(2) -0.0737(2) 0.0244(5) Uani d . 1 . .
C C2 -0.7599(3) -0.1018(2) -0.0019(2) 0.0225(5) Uani d . 1 . .
C C3 -0.7016(3) -0.0832(3) 0.1158(2) 0.0266(6) Uani d . 1 . .
H H3A -0.7483 -0.1517 0.1529 0.032 Uiso calc R 1 . .
C C4 -0.5752(3) 0.0352(3) 0.1796(2) 0.0265(6) Uani d . 1 . .
H H4 -0.5359 0.0468 0.2599 0.032 Uiso calc R 1 . .
C C5 -0.5062(2) 0.1366(2) 0.1269(2) 0.0227(5) Uani d . 1 . .
C C6 -0.5654(3) 0.1186(2) 0.0098(2) 0.0243(5) Uani d . 1 . .
H H6A -0.5196 0.1879 -0.0269 0.029 Uiso calc R 1 . .
C C7 -0.6909(3) 0.0000(2) -0.0544(2) 0.0250(5) Uani d . 1 . .
H H7 -0.7298 -0.0115 -0.1347 0.030 Uiso calc R 1 . .
C C8 -0.3723(3) 0.2706(2) 0.1928(2) 0.0248(5) Uani d . 1 . .
H H8A -0.3125 0.2989 0.1382 0.030 Uiso calc R 1 . .
H H8B -0.3990 0.3403 0.2152 0.030 Uiso calc R 1 . .
C C9 -0.3101(3) 0.2994(2) 0.4039(2) 0.0257(5) Uani d . 1 . .
C C10 -0.1971(2) 0.3290(2) 0.5095(2) 0.0231(5) Uani d . 1 . .
C C11 -0.2091(3) 0.3678(3) 0.6208(2) 0.0286(6) Uani d . 1 . .
H H11 -0.2917 0.3692 0.6313 0.034 Uiso calc R 1 . .
C C12 -0.0985(3) 0.4047(3) 0.7172(2) 0.0328(6) Uani d . 1 . .
H H12 -0.1036 0.4325 0.7949 0.039 Uiso calc R 1 . .
C C13 0.0191(3) 0.4005(2) 0.6984(2) 0.0261(5) Uani d . 1 . .
H H13 0.0963 0.4250 0.7629 0.031 Uiso calc R 1 . .
C C14 0.0228(2) 0.3596(2) 0.5833(2) 0.0220(5) Uani d . 1 . .
C C15 0.1495(3) 0.3540(3) 0.5598(2) 0.0250(5) Uani d . 1 . .
H H15A 0.2373 0.4395 0.6067 0.030 Uiso calc R 1 . .
H H15B 0.1522 0.2772 0.5836 0.030 Uiso calc R 1 . .
C C16 0.2328(3) 0.3182(2) 0.3849(2) 0.0230(5) Uani d . 1 . .
C C17 0.2822(3) 0.2627(3) 0.1935(2) 0.0264(6) Uani d . 1 . .
H H17A 0.2217 0.1727 0.1343 0.032 Uiso calc R 1 . .
H H17B 0.3621 0.2611 0.2419 0.032 Uiso calc R 1 . .
C C18 0.3393(3) 0.3726(3) 0.1312(2) 0.0272(6) Uani d . 1 . .
H H18A 0.2594 0.3750 0.0838 0.033 Uiso calc R 1 . .
H H18B 0.3892 0.3506 0.0768 0.033 Uiso calc R 1 . .
C C19 0.4406(3) 0.5116(3) 0.2181(2) 0.0251(5) Uani d . 1 . .
C C20 0.5333(3) 0.7555(3) 0.2686(2) 0.0323(6) Uani d . 1 . .
H H20A 0.5274 0.7568 0.3505 0.039 Uiso calc R 1 . .
H H20B 0.5017 0.8167 0.2443 0.039 Uiso calc R 1 . .
C C21 0.6865(3) 0.8112(3) 0.2671(2) 0.0299(6) Uani d . 1 . .
C C22 0.7891(3) 0.9325(3) 0.3518(3) 0.0397(7) Uani d . 1 . .
H H22 0.7622 0.9764 0.4092 0.048 Uiso calc R 1 . .
C C23 0.9306(4) 0.9888(3) 0.3518(3) 0.0501(9) Uani d . 1 . .
H H23 1.0000 1.0711 0.4099 0.060 Uiso calc R 1 . .
C C24 0.9720(3) 0.9273(3) 0.2689(3) 0.0466(8) Uani d . 1 . .
H H24 1.0689 0.9668 0.2695 0.056 Uiso calc R 1 . .
C C25 0.8705(3) 0.8073(3) 0.1850(3) 0.0382(7) Uani d . 1 . .
H H25 0.8976 0.7641 0.1272 0.046 Uiso calc R 1 . .
C C26 0.7302(3) 0.7503(3) 0.1849(2) 0.0321(6) Uani d . 1 . .
H H26 0.6617 0.6672 0.1272 0.038 Uiso calc R 1 . .
O O1W 0.19025(19) 0.54508(18) 0.00970(16) 0.0317(4) Uani d D 1 . .
H H1W 0.1257 0.4710 0.0186 0.048 Uiso d RD 1 . .
H H2W 0.1544 0.5962 0.0079 0.048 Uiso d RD 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
C9 N1 C8 . . 120.9(2) n
C9 N1 H1 . . 119.5 n
C8 N1 H1 . . 119.6 n
C14 N2 C10 . . 117.9(2) n
C16 N3 C15 . . 124.6(2) n
C16 N3 H3 . . 117.7 n
C15 N3 H3 . . 117.7 n
C16 N4 H4A . . 120.0 n
C16 N4 H4B . . 119.9 n
H4A N4 H4B . . 120.1 n
C16 N5 C17 . . 127.1(2) n
C16 N5 H5 . . 116.5 n
C17 N5 H5 . . 116.4 n
C19 N6 C20 . . 120.8(2) n
C19 N6 H6 . . 119.6 n
C20 N6 H6 . . 119.5 n
O1 C1 O2 . . 125.7(2) n
O1 C1 C2 . . 117.9(2) n
O2 C1 C2 . . 116.4(2) n
C7 C2 C3 . . 119.0(2) n
C7 C2 C1 . . 119.7(2) n
C3 C2 C1 . . 121.2(2) n
C2 C3 C4 . . 120.4(2) n
C2 C3 H3A . . 119.8 n
C4 C3 H3A . . 119.8 n
C5 C4 C3 . . 120.5(2) n
C5 C4 H4 . . 119.7 n
C3 C4 H4 . . 119.7 n
C4 C5 C6 . . 119.0(2) n
C4 C5 C8 . . 123.2(2) n
C6 C5 C8 . . 117.7(2) n
C5 C6 C7 . . 120.6(2) n
C5 C6 H6A . . 119.7 n
C7 C6 H6A . . 119.7 n
C2 C7 C6 . . 120.5(2) n
C2 C7 H7 . . 119.8 n
C6 C7 H7 . . 119.8 n
N1 C8 C5 . . 116.3(2) n
N1 C8 H8A . . 108.2 n
C5 C8 H8A . . 108.2 n
N1 C8 H8B . . 108.2 n
C5 C8 H8B . . 108.2 n
H8A C8 H8B . . 107.4 n
O3 C9 N1 . . 123.2(2) n
O3 C9 C10 . . 120.3(2) n
N1 C9 C10 . . 116.4(2) n
N2 C10 C11 . . 122.9(2) n
N2 C10 C9 . . 117.3(2) n
C11 C10 C9 . . 119.6(2) n
C10 C11 C12 . . 118.7(2) n
C10 C11 H11 . . 120.6 n
C12 C11 H11 . . 120.6 n
C13 C12 C11 . . 118.9(2) n
C13 C12 H12 . . 120.5 n
C11 C12 H12 . . 120.5 n
C12 C13 C14 . . 118.8(2) n
C12 C13 H13 . . 120.6 n
C14 C13 H13 . . 120.6 n
N2 C14 C13 . . 122.7(2) n
N2 C14 C15 . . 117.1(2) n
C13 C14 C15 . . 120.1(2) n
N3 C15 C14 . . 109.7(2) n
N3 C15 H15A . . 109.7 n
C14 C15 H15A . . 109.7 n
N3 C15 H15B . . 109.7 n
C14 C15 H15B . . 109.7 n
H15A C15 H15B . . 108.2 n
N4 C16 N5 . . 123.1(2) n
N4 C16 N3 . . 120.1(2) n
N5 C16 N3 . . 116.8(2) n
N5 C17 C18 . . 111.0(2) n
N5 C17 H17A . . 109.4 n
C18 C17 H17A . . 109.4 n
N5 C17 H17B . . 109.4 n
C18 C17 H17B . . 109.4 n
H17A C17 H17B . . 108.0 n
C17 C18 C19 . . 111.5(2) n
C17 C18 H18A . . 109.3 n
C19 C18 H18A . . 109.3 n
C17 C18 H18B . . 109.3 n
C19 C18 H18B . . 109.3 n
H18A C18 H18B . . 108.0 n
O4 C19 N6 . . 122.9(2) n
O4 C19 C18 . . 120.1(2) n
N6 C19 C18 . . 116.9(2) n
N6 C20 C21 . . 114.5(2) n
N6 C20 H20A . . 108.6 n
C21 C20 H20A . . 108.6 n
N6 C20 H20B . . 108.6 n
C21 C20 H20B . . 108.6 n
H20A C20 H20B . . 107.6 n
C26 C21 C22 . . 118.3(3) n
C26 C21 C20 . . 123.8(2) n
C22 C21 C20 . . 118.0(3) n
C23 C22 C21 . . 119.9(3) n
C23 C22 H22 . . 120.1 n
C21 C22 H22 . . 120.1 n
C24 C23 C22 . . 121.1(3) n
C24 C23 H23 . . 119.5 n
C22 C23 H23 . . 119.5 n
C23 C24 C25 . . 119.1(3) n
C23 C24 H24 . . 120.4 n
C25 C24 H24 . . 120.4 n
C26 C25 C24 . . 120.2(3) n
C26 C25 H25 . . 119.9 n
C24 C25 H25 . . 119.9 n
C25 C26 C21 . . 121.5(3) n
C25 C26 H26 . . 119.2 n
C21 C26 H26 . . 119.2 n
H1W O1W H2W . . 105.4 n
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 C1 . 1.254(3) n
O2 C1 . 1.261(3) n
O3 C9 . 1.235(3) n
O4 C19 . 1.236(3) n
N1 C9 . 1.342(3) n
N1 C8 . 1.455(3) n
N1 H1 . 0.8794 n
N2 C14 . 1.333(3) n
N2 C10 . 1.346(3) n
N3 C16 . 1.333(3) n
N3 C15 . 1.446(3) n
N3 H3 . 0.8789 n
N4 C16 . 1.320(3) n
N4 H4A . 0.8796 n
N4 H4B . 0.8804 n
N5 C16 . 1.327(3) n
N5 C17 . 1.447(3) n
N5 H5 . 0.8796 n
N6 C19 . 1.329(3) n
N6 C20 . 1.459(3) n
N6 H6 . 0.8797 n
C1 C2 . 1.517(3) n
C2 C7 . 1.389(3) n
C2 C3 . 1.390(3) n
C3 C4 . 1.391(3) n
C3 H3A . 0.9500 n
C4 C5 . 1.387(3) n
C4 H4 . 0.9500 n
C5 C6 . 1.388(3) n
C5 C8 . 1.514(3) n
C6 C7 . 1.389(3) n
C6 H6A . 0.9500 n
C7 H7 . 0.9500 n
C8 H8A . 0.9900 n
C8 H8B . 0.9900 n
C9 C10 . 1.497(3) n
C10 C11 . 1.378(3) n
C11 C12 . 1.385(4) n
C11 H11 . 0.9500 n
C12 C13 . 1.378(4) n
C12 H12 . 0.9500 n
C13 C14 . 1.390(3) n
C13 H13 . 0.9500 n
C14 C15 . 1.502(3) n
C15 H15A . 0.9900 n
C15 H15B . 0.9900 n
C17 C18 . 1.515(4) n
C17 H17A . 0.9900 n
C17 H17B . 0.9900 n
C18 C19 . 1.517(3) n
C18 H18A . 0.9900 n
C18 H18B . 0.9900 n
C20 C21 . 1.513(4) n
C20 H20A . 0.9900 n
C20 H20B . 0.9900 n
C21 C26 . 1.387(4) n
C21 C22 . 1.396(4) n
C22 C23 . 1.389(5) n
C22 H22 . 0.9500 n
C23 C24 . 1.380(5) n
C23 H23 . 0.9500 n
C24 C25 . 1.382(4) n
C24 H24 . 0.9500 n
C25 C26 . 1.377(4) n
C25 H25 . 0.9500 n
C26 H26 . 0.9500 n
O1W H1W . 0.8601 n
O1W H2W . 0.8536 n
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
_geom_hbond_publ_flag
N1 H1 O1 2_455 0.88 2.32 3.084(3) 145.0 y
N3 H3 O1 2_455 0.88 2.46 3.180(3) 139.1 y
N4 H4A O3 1_655 0.88 2.03 2.847(3) 154.3 y
N4 H4B O4 2_666 0.88 2.04 2.856(3) 153.9 y
N5 H5 O1 2_455 0.88 1.91 2.770(3) 167.3 y
N6 H6 O1W . 0.88 2.03 2.884(3) 162.8 y
O1W H1W O2 2_455 0.86 1.88 2.734(3) 168.9 y
O1W H2W O2 1_665 0.85 2.00 2.844(3) 169.5 y
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
O1 C1 C2 C7 . . . . 7.8(3) n
O2 C1 C2 C7 . . . . -173.8(2) n
O1 C1 C2 C3 . . . . -171.7(2) n
O2 C1 C2 C3 . . . . 6.7(3) n
C7 C2 C3 C4 . . . . -0.6(4) n
C1 C2 C3 C4 . . . . 178.9(2) n
C2 C3 C4 C5 . . . . 0.4(4) n
C3 C4 C5 C6 . . . . 0.4(4) n
C3 C4 C5 C8 . . . . 177.0(2) n
C4 C5 C6 C7 . . . . -0.9(4) n
C8 C5 C6 C7 . . . . -177.7(2) n
C3 C2 C7 C6 . . . . 0.1(4) n
C1 C2 C7 C6 . . . . -179.4(2) n
C5 C6 C7 C2 . . . . 0.6(4) n
C9 N1 C8 C5 . . . . -89.2(3) n
C4 C5 C8 N1 . . . . 23.5(4) n
C6 C5 C8 N1 . . . . -159.8(2) n
C8 N1 C9 O3 . . . . 11.3(4) n
C8 N1 C9 C10 . . . . -166.2(2) n
C14 N2 C10 C11 . . . . 0.0(3) n
C14 N2 C10 C9 . . . . 175.6(2) n
O3 C9 C10 N2 . . . . -177.6(2) n
N1 C9 C10 N2 . . . . -0.1(3) n
O3 C9 C10 C11 . . . . -1.8(4) n
N1 C9 C10 C11 . . . . 175.7(2) n
N2 C10 C11 C12 . . . . 0.4(4) n
C9 C10 C11 C12 . . . . -175.1(2) n
C10 C11 C12 C13 . . . . -0.4(4) n
C11 C12 C13 C14 . . . . 0.2(4) n
C10 N2 C14 C13 . . . . -0.2(3) n
C10 N2 C14 C15 . . . . -180.0(2) n
C12 C13 C14 N2 . . . . 0.2(4) n
C12 C13 C14 C15 . . . . 179.9(2) n
C16 N3 C15 C14 . . . . -175.2(2) n
N2 C14 C15 N3 . . . . 11.4(3) n
C13 C14 C15 N3 . . . . -168.4(2) n
C17 N5 C16 N4 . . . . -1.5(4) n
C17 N5 C16 N3 . . . . 179.7(2) n
C15 N3 C16 N4 . . . . -7.1(4) n
C15 N3 C16 N5 . . . . 171.8(2) n
C16 N5 C17 C18 . . . . -113.2(3) n
N5 C17 C18 C19 . . . . 62.8(3) n
C20 N6 C19 O4 . . . . 0.0(4) n
C20 N6 C19 C18 . . . . -177.8(2) n
C17 C18 C19 O4 . . . . 39.2(3) n
C17 C18 C19 N6 . . . . -143.0(2) n
C19 N6 C20 C21 . . . . 69.6(3) n
N6 C20 C21 C26 . . . . 12.2(4) n
N6 C20 C21 C22 . . . . -169.2(2) n
C26 C21 C22 C23 . . . . 0.2(4) n
C20 C21 C22 C23 . . . . -178.5(3) n
C21 C22 C23 C24 . . . . 0.3(5) n
C22 C23 C24 C25 . . . . -0.2(5) n
C23 C24 C25 C26 . . . . -0.3(5) n
C24 C25 C26 C21 . . . . 0.7(4) n
C22 C21 C26 C25 . . . . -0.7(4) n
C20 C21 C26 C25 . . . . 178.0(3) n
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30654266
