#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/05/2220501.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_2220501
loop_
_publ_author_name
'Li, Xiao'
'Wang, Yaobing'
'Zhan, Chuanlang'
'Yao, Jiannian'
_publ_section_title
;
 Ethyl
 {6-[6-(ethoxycarbonyl)picolinamidocarbonyl]picolinamidocarbonyl}picolinate
;
_journal_coeditor_code           HB2864
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o51
_journal_paper_doi               10.1107/S1600536808040932
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C25 H21 N5 O8'
_chemical_formula_moiety         'C25 H21 N5 O8'
_chemical_formula_sum            'C25 H21 N5 O8'
_chemical_formula_weight         519.47
_chemical_name_common
;
N2,N6-bis((6-ethoxycarbonyl)picolinoyl)pyridine-2,6-dicarboxamide
;
_chemical_name_systematic
;
Ethyl
{6-[6-(ethoxycarbonyl)picolinamidocarbonyl]picolinamidocarbonyl}picolinate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4952(8)
_cell_length_b                   19.998(2)
_cell_length_c                   15.9966(17)
_cell_measurement_reflns_used    6439
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.6
_cell_volume                     2382.9(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30537
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalcClear; Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0481P)²+0.4996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                5457
_reflns_number_total             6101
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2864.cif
_cod_data_source_block           I
_cod_original_cell_volume        2382.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220501
_cod_database_fobs_code          2220501
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_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 -0.13320(11) 0.87694(4) 0.72665(5) 0.02977(17) Uani d . 1 . .
O O2 0.06124(11) 0.85871(4) 0.63149(5) 0.02910(17) Uani d . 1 . .
O O3 -0.16781(12) 0.59423(4) 0.88294(6) 0.0395(2) Uani d . 1 . .
O O4 -0.33384(11) 0.65393(4) 1.02334(5) 0.03521(19) Uani d . 1 . .
O O5 -0.24510(13) 0.99672(4) 0.94666(5) 0.0397(2) Uani d . 1 . .
O O6 0.08420(13) 1.00415(4) 0.86648(5) 0.0391(2) Uani d . 1 . .
O O7 0.21781(10) 0.70449(4) 0.93765(4) 0.02615(16) Uani d . 1 . .
O O8 0.37042(9) 0.67410(4) 0.82982(4) 0.02587(16) Uani d . 1 . .
N N1 -0.10247(10) 0.74283(4) 0.76977(5) 0.02135(16) Uani d . 1 . .
N N2 -0.21026(12) 0.70511(4) 0.91366(5) 0.02446(18) Uani d . 1 . .
N N3 -0.25843(11) 0.82284(4) 0.97648(5) 0.02253(17) Uani d . 1 . .
N N4 -0.04508(12) 0.91296(4) 0.92339(5) 0.02641(18) Uani d . 1 . .
N N5 0.20551(11) 0.83332(4) 0.87730(5) 0.02099(16) Uani d . 1 . .
C C1 -0.04508(13) 0.83975(5) 0.68831(6) 0.02336(19) Uani d . 1 . .
C C2 -0.03851(12) 0.76501(5) 0.70001(6) 0.02167(19) Uani d . 1 . .
C C3 0.02896(13) 0.72245(5) 0.64172(6) 0.0245(2) Uani d . 1 . .
H H3 0.0764 0.7400 0.5936 0.029 Uiso calc R 1 . .
C C4 0.02507(13) 0.65399(5) 0.65576(6) 0.0264(2) Uani d . 1 . .
H H4A 0.0657 0.6237 0.6162 0.032 Uiso calc R 1 . .
C C5 -0.03894(13) 0.63047(5) 0.72829(7) 0.0262(2) Uani d . 1 . .
H H5 -0.0419 0.5839 0.7398 0.031 Uiso calc R 1 . .
C C6 -0.09874(12) 0.67674(5) 0.78370(6) 0.02280(19) Uani d . 1 . .
C C7 -0.16141(13) 0.65290(5) 0.86502(7) 0.0260(2) Uani d . 1 . .
C C8 -0.29462(13) 0.70359(5) 0.98611(6) 0.0248(2) Uani d . 1 . .
C C9 -0.34013(13) 0.77315(5) 1.01301(6) 0.0241(2) Uani d . 1 . .
C C10 -0.46393(14) 0.78407(7) 1.07012(7) 0.0334(2) Uani d . 1 . .
H H10 -0.5180 0.7478 1.0961 0.040 Uiso calc R 1 . .
C C11 -0.50571(15) 0.84953(7) 1.08782(8) 0.0400(3) Uani d . 1 . .
H H11 -0.5904 0.8588 1.1263 0.048 Uiso calc R 1 . .
C C12 -0.42408(15) 0.90164(6) 1.04950(7) 0.0353(3) Uani d . 1 . .
H H12 -0.4530 0.9468 1.0603 0.042 Uiso calc R 1 . .
C C13 -0.29831(14) 0.88586(5) 0.99470(6) 0.0263(2) Uani d . 1 . .
C C14 -0.19693(15) 0.93888(5) 0.95273(6) 0.0287(2) Uani d . 1 . .
C C15 0.08115(15) 0.94475(5) 0.88163(6) 0.0272(2) Uani d . 1 . .
C C16 0.22015(13) 0.89727(5) 0.85479(6) 0.0240(2) Uani d . 1 . .
C C17 0.35075(15) 0.92050(6) 0.80694(7) 0.0318(2) Uani d . 1 . .
H H17 0.3587 0.9667 0.7939 0.038 Uiso calc R 1 . .
C C18 0.46885(15) 0.87489(6) 0.77877(8) 0.0350(3) Uani d . 1 . .
H H18 0.5603 0.8892 0.7462 0.042 Uiso calc R 1 . .
C C19 0.45178(14) 0.80778(6) 0.79891(7) 0.0290(2) Uani d . 1 . .
H H19 0.5286 0.7751 0.7788 0.035 Uiso calc R 1 . .
C C20 0.31961(12) 0.78940(5) 0.84913(6) 0.02153(19) Uani d . 1 . .
C C21 0.29545(12) 0.71868(5) 0.87815(6) 0.02146(19) Uani d . 1 . .
C C22 0.06263(18) 0.92999(5) 0.61175(7) 0.0342(2) Uani d . 1 . .
H H22A 0.0827 0.9568 0.6640 0.041 Uiso calc R 1 . .
H H22B -0.0532 0.9435 0.5806 0.041 Uiso calc R 1 . .
C C23 0.2126(2) 0.94046(6) 0.55884(9) 0.0482(4) Uani d . 1 . .
H H23A 0.3267 0.9282 0.5912 0.072 Uiso calc R 1 . .
H H23B 0.2163 0.9876 0.5423 0.072 Uiso calc R 1 . .
H H23C 0.1931 0.9124 0.5084 0.072 Uiso calc R 1 . .
C C24 0.35652(15) 0.60428(5) 0.85650(7) 0.0275(2) Uani d . 1 . .
H H24A 0.2315 0.5941 0.8666 0.033 Uiso calc R 1 . .
H H24B 0.4356 0.5965 0.9094 0.033 Uiso calc R 1 . .
C C25 0.41238(17) 0.56010(6) 0.78771(7) 0.0352(2) Uani d . 1 . .
H H25A 0.3290 0.5662 0.7366 0.053 Uiso calc R 1 . .
H H25B 0.4104 0.5133 0.8056 0.053 Uiso calc R 1 . .
H H25C 0.5341 0.5721 0.7762 0.053 Uiso calc R 1 . .
H H4 -0.0313(18) 0.8692(7) 0.9284(8) 0.036(4) Uiso d . 1 . .
H H2 -0.1908(19) 0.7449(8) 0.8932(9) 0.040(4) Uiso d . 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
C1 O2 C22 . . 116.47(8) ?
C21 O8 C24 . . 114.60(8) ?
C2 N1 C6 . . 117.56(8) ?
C7 N2 C8 . . 129.30(9) ?
C7 N2 H2 . . 114.2(9) ?
C8 N2 H2 . . 116.3(9) ?
C13 N3 C9 . . 118.83(9) ?
C15 N4 C14 . . 129.10(9) ?
C15 N4 H4 . . 115.0(9) ?
C14 N4 H4 . . 115.7(9) ?
C16 N5 C20 . . 117.56(9) ?
O1 C1 O2 . . 125.14(10) ?
O1 C1 C2 . . 124.11(9) ?
O2 C1 C2 . . 110.75(8) ?
N1 C2 C3 . . 122.96(9) ?
N1 C2 C1 . . 114.99(8) ?
C3 C2 C1 . . 122.04(9) ?
C4 C3 C2 . . 118.48(10) ?
C4 C3 H3 . . 120.8 ?
C2 C3 H3 . . 120.8 ?
C5 C4 C3 . . 119.04(9) ?
C5 C4 H4A . . 120.5 ?
C3 C4 H4A . . 120.5 ?
C4 C5 C6 . . 118.31(10) ?
C4 C5 H5 . . 120.8 ?
C6 C5 H5 . . 120.8 ?
N1 C6 C5 . . 123.57(9) ?
N1 C6 C7 . . 116.89(8) ?
C5 C6 C7 . . 119.53(9) ?
O3 C7 N2 . . 125.58(10) ?
O3 C7 C6 . . 122.35(9) ?
N2 C7 C6 . . 112.06(8) ?
O4 C8 N2 . . 126.13(10) ?
O4 C8 C9 . . 122.81(9) ?
N2 C8 C9 . . 111.02(8) ?
N3 C9 C10 . . 122.87(10) ?
N3 C9 C8 . . 115.64(8) ?
C10 C9 C8 . . 121.45(10) ?
C11 C10 C9 . . 117.80(11) ?
C11 C10 H10 . . 121.1 ?
C9 C10 H10 . . 121.1 ?
C10 C11 C12 . . 120.02(10) ?
C10 C11 H11 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C11 C12 C13 . . 118.10(11) ?
C11 C12 H12 . . 121.0 ?
C13 C12 H12 . . 121.0 ?
N3 C13 C12 . . 122.34(11) ?
N3 C13 C14 . . 115.55(9) ?
C12 C13 C14 . . 122.10(10) ?
O5 C14 N4 . . 125.50(11) ?
O5 C14 C13 . . 123.18(10) ?
N4 C14 C13 . . 111.32(8) ?
O6 C15 N4 . . 125.43(11) ?
O6 C15 C16 . . 122.08(10) ?
N4 C15 C16 . . 112.49(8) ?
N5 C16 C17 . . 123.57(10) ?
N5 C16 C15 . . 116.50(9) ?
C17 C16 C15 . . 119.90(9) ?
C18 C17 C16 . . 118.41(10) ?
C18 C17 H17 . . 120.8 ?
C16 C17 H17 . . 120.8 ?
C17 C18 C19 . . 118.91(10) ?
C17 C18 H18 . . 120.5 ?
C19 C18 H18 . . 120.5 ?
C18 C19 C20 . . 118.59(10) ?
C18 C19 H19 . . 120.7 ?
C20 C19 H19 . . 120.7 ?
N5 C20 C19 . . 122.90(9) ?
N5 C20 C21 . . 114.16(8) ?
C19 C20 C21 . . 122.92(9) ?
O7 C21 O8 . . 124.66(9) ?
O7 C21 C20 . . 123.41(9) ?
O8 C21 C20 . . 111.94(8) ?
O2 C22 C23 . . 106.44(9) ?
O2 C22 H22A . . 110.4 ?
C23 C22 H22A . . 110.4 ?
O2 C22 H22B . . 110.4 ?
C23 C22 H22B . . 110.4 ?
H22A C22 H22B . . 108.6 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O8 C24 C25 . . 108.13(8) ?
O8 C24 H24A . . 110.1 ?
C25 C24 H24A . . 110.1 ?
O8 C24 H24B . . 110.1 ?
C25 C24 H24B . . 110.1 ?
H24A C24 H24B . . 108.4 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
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 . 1.2064(12) ?
O2 C1 . 1.3289(12) ?
O2 C22 . 1.4603(13) ?
O3 C7 . 1.2100(13) ?
O4 C8 . 1.2109(13) ?
O5 C14 . 1.2123(13) ?
O6 C15 . 1.2131(13) ?
O7 C21 . 1.2034(12) ?
O8 C21 . 1.3434(12) ?
O8 C24 . 1.4671(12) ?
N1 C2 . 1.3382(13) ?
N1 C6 . 1.3401(13) ?
N2 C7 . 1.3760(13) ?
N2 C8 . 1.3809(13) ?
N2 H2 . 0.878(15) ?
N3 C13 . 1.3348(13) ?
N3 C9 . 1.3354(13) ?
N4 C15 . 1.3732(14) ?
N4 C14 . 1.3796(14) ?
N4 H4 . 0.885(14) ?
N5 C16 . 1.3364(12) ?
N5 C20 . 1.3384(13) ?
C1 C2 . 1.5064(14) ?
C2 C3 . 1.3979(13) ?
C3 C4 . 1.3882(15) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.3859(15) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.3895(14) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.5086(14) ?
C8 C9 . 1.5063(15) ?
C9 C10 . 1.3898(14) ?
C10 C11 . 1.3825(18) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.3854(19) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.3930(15) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.5052(16) ?
C15 C16 . 1.5068(15) ?
C16 C17 . 1.3880(15) ?
C17 C18 . 1.3809(17) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.3893(16) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.3924(14) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.5057(13) ?
C22 C23 . 1.4949(18) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 C25 . 1.5064(14) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
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
N4 H4 N3 . 0.885(14) 2.153(14) 2.6131(13) 111.7(11)
N4 H4 N5 . 0.885(14) 2.158(14) 2.6297(12) 112.8(11)
N2 H2 N3 . 0.878(15) 2.148(14) 2.6006(12) 111.4(11)
N2 H2 N1 . 0.878(15) 2.151(14) 2.6329(12) 114.0(11)
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
C22 O2 C1 O1 . . . . -3.25(15) ?
C22 O2 C1 C2 . . . . 177.85(8) ?
C6 N1 C2 C3 . . . . 0.73(13) ?
C6 N1 C2 C1 . . . . -179.54(8) ?
O1 C1 C2 N1 . . . . -15.36(14) ?
O2 C1 C2 N1 . . . . 163.55(8) ?
O1 C1 C2 C3 . . . . 164.37(10) ?
O2 C1 C2 C3 . . . . -16.71(12) ?
N1 C2 C3 C4 . . . . 1.73(14) ?
C1 C2 C3 C4 . . . . -177.98(8) ?
C2 C3 C4 C5 . . . . -2.40(14) ?
C3 C4 C5 C6 . . . . 0.72(14) ?
C2 N1 C6 C5 . . . . -2.58(14) ?
C2 N1 C6 C7 . . . . 176.59(8) ?
C4 C5 C6 N1 . . . . 1.87(15) ?
C4 C5 C6 C7 . . . . -177.27(9) ?
C8 N2 C7 O3 . . . . -8.40(18) ?
C8 N2 C7 C6 . . . . 170.93(9) ?
N1 C6 C7 O3 . . . . 178.12(10) ?
C5 C6 C7 O3 . . . . -2.68(15) ?
N1 C6 C7 N2 . . . . -1.24(12) ?
C5 C6 C7 N2 . . . . 177.96(9) ?
C7 N2 C8 O4 . . . . 4.13(18) ?
C7 N2 C8 C9 . . . . -173.76(9) ?
C13 N3 C9 C10 . . . . -0.73(14) ?
C13 N3 C9 C8 . . . . 177.19(8) ?
O4 C8 C9 N3 . . . . 167.30(9) ?
N2 C8 C9 N3 . . . . -14.72(12) ?
O4 C8 C9 C10 . . . . -14.75(15) ?
N2 C8 C9 C10 . . . . 163.23(9) ?
N3 C9 C10 C11 . . . . 1.43(15) ?
C8 C9 C10 C11 . . . . -176.37(10) ?
C9 C10 C11 C12 . . . . -0.44(17) ?
C10 C11 C12 C13 . . . . -1.12(17) ?
C9 N3 C13 C12 . . . . -0.98(14) ?
C9 N3 C13 C14 . . . . 178.44(8) ?
C11 C12 C13 N3 . . . . 1.89(16) ?
C11 C12 C13 C14 . . . . -177.48(10) ?
C15 N4 C14 O5 . . . . -0.58(18) ?
C15 N4 C14 C13 . . . . 179.72(9) ?
N3 C13 C14 O5 . . . . 162.22(10) ?
C12 C13 C14 O5 . . . . -18.36(16) ?
N3 C13 C14 N4 . . . . -18.07(12) ?
C12 C13 C14 N4 . . . . 161.35(9) ?
C14 N4 C15 O6 . . . . 3.77(18) ?
C14 N4 C15 C16 . . . . -175.83(9) ?
C20 N5 C16 C17 . . . . -2.57(14) ?
C20 N5 C16 C15 . . . . 175.38(8) ?
O6 C15 C16 N5 . . . . 178.10(10) ?
N4 C15 C16 N5 . . . . -2.29(12) ?
O6 C15 C16 C17 . . . . -3.88(15) ?
N4 C15 C16 C17 . . . . 175.74(9) ?
N5 C16 C17 C18 . . . . 2.05(16) ?
C15 C16 C17 C18 . . . . -175.83(10) ?
C16 C17 C18 C19 . . . . 0.37(16) ?
C17 C18 C19 C20 . . . . -2.07(16) ?
C16 N5 C20 C19 . . . . 0.70(14) ?
C16 N5 C20 C21 . . . . 179.34(8) ?
C18 C19 C20 N5 . . . . 1.58(15) ?
C18 C19 C20 C21 . . . . -176.94(9) ?
C24 O8 C21 O7 . . . . -1.92(13) ?
C24 O8 C21 C20 . . . . 178.12(8) ?
N5 C20 C21 O7 . . . . -19.00(13) ?
C19 C20 C21 O7 . . . . 159.64(10) ?
N5 C20 C21 O8 . . . . 160.96(8) ?
C19 C20 C21 O8 . . . . -20.40(13) ?
C1 O2 C22 C23 . . . . 170.48(10) ?
C21 O8 C24 C25 . . . . 168.94(8) ?
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1 ChemSpider 24741344
