#------------------------------------------------------------------------------
#$Date: 2025-08-22 15:50:14 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/48/7204800.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_7204800
loop_
_publ_author_name
'Christer B. Aakeröy'
'John Desper'
'Brian A. Helfrich'
_publ_section_title
;
 Heteromeric intermolecular interactions as synthetic tools for the
 formation of binary co-crystals
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              19
_journal_page_last               24
_journal_paper_doi               10.1039/b315181f
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety
;
(C5 H5 N3 O) (C7 H6 N2 O3)
;
_chemical_formula_sum            'C12 H11 N5 O4'
_chemical_formula_weight         289.26
_chemical_melting_point          149.0(10)
_chemical_name_common            'pyrazinecarboxamide, 4-nitrobenzamide'
_chemical_name_systematic
;
pyrazinecarboxamide, 4-nitrobenzamide
;
_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                95.590(8)
_cell_angle_beta                 94.719(7)
_cell_angle_gamma                90.268(8)
_cell_formula_units_Z            4
_cell_length_a                   7.6155(7)
_cell_length_b                   7.6980(9)
_cell_length_c                   21.587(2)
_cell_measurement_reflns_used    980
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.70
_cell_volume                     1255.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0795
_diffrn_reflns_av_sigmaI/netI    0.1991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9111
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0105(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.777
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.777
_refine_ls_R_factor_all          0.2052
_refine_ls_R_factor_gt           0.0569
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                1659
_reflns_number_total             5621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315181f.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '148-150' was changed to '149.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204800
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C11 C 0.2531(5) 0.4743(4) 0.50382(17) 0.0278(9) Uani 1 1 d . . .
C12 C 0.1863(5) 0.4241(5) 0.44377(17) 0.0372(10) Uani 1 1 d . . .
H12 H 0.1874 0.3053 0.4287 0.045 Uiso 1 1 calc R . .
C13 C 0.1175(5) 0.5433(5) 0.40485(17) 0.0406(11) Uani 1 1 d . . .
H13 H 0.0733 0.5081 0.3636 0.049 Uiso 1 1 calc R . .
C14 C 0.1160(5) 0.7135(5) 0.42843(18) 0.0320(10) Uani 1 1 d . . .
C15 C 0.1772(5) 0.7699(5) 0.48824(18) 0.0418(11) Uani 1 1 d . . .
H15 H 0.1741 0.8886 0.5031 0.050 Uiso 1 1 calc R . .
C16 C 0.2435(5) 0.6482(5) 0.52603(18) 0.0453(11) Uani 1 1 d . . .
H16 H 0.2830 0.6837 0.5678 0.054 Uiso 1 1 calc R . .
C17 C 0.3309(5) 0.3512(5) 0.54686(18) 0.0329(10) Uani 1 1 d . . .
N17 N 0.3696(5) 0.1922(4) 0.52206(15) 0.0448(10) Uani 1 1 d . . .
H171 H 0.432(4) 0.114(4) 0.5543(17) 0.054 Uiso 1 1 d . . .
H172 H 0.365(5) 0.176(5) 0.4840(17) 0.054 Uiso 1 1 d . . .
O17 O 0.3544(4) 0.3932(3) 0.60306(12) 0.0512(8) Uani 1 1 d . . .
N18 N 0.0457(4) 0.8410(4) 0.38632(17) 0.0448(10) Uani 1 1 d . . .
O18 O 0.0170(4) 0.7950(4) 0.33085(13) 0.0669(10) Uani 1 1 d . . .
O19 O 0.0197(4) 0.9893(4) 0.40862(14) 0.0687(10) Uani 1 1 d . . .
C21 C 0.6404(5) -0.1127(4) 0.70794(16) 0.0277(9) Uani 1 1 d . . .
C22 C 0.7341(5) -0.0507(5) 0.76319(17) 0.0341(10) Uani 1 1 d . . .
H22 H 0.7469 0.0704 0.7738 0.041 Uiso 1 1 calc R . .
C23 C 0.8087(5) -0.1637(4) 0.80273(17) 0.0348(10) Uani 1 1 d . . .
H23 H 0.8732 -0.1219 0.8403 0.042 Uiso 1 1 calc R . .
C24 C 0.7865(5) -0.3404(4) 0.78588(16) 0.0282(9) Uani 1 1 d . . .
C25 C 0.6948(5) -0.4060(5) 0.73185(16) 0.0350(10) Uani 1 1 d . . .
H25 H 0.6823 -0.5272 0.7215 0.042 Uiso 1 1 calc R . .
C26 C 0.6211(5) -0.2909(4) 0.69274(17) 0.0346(10) Uani 1 1 d . . .
H26 H 0.5569 -0.3336 0.6553 0.042 Uiso 1 1 calc R . .
C27 C 0.5606(5) 0.0067(5) 0.66269(18) 0.0357(10) Uani 1 1 d . . .
N27 N 0.5010(4) 0.1588(4) 0.68565(15) 0.0383(9) Uani 1 1 d . . .
H271 H 0.438(4) 0.250(4) 0.6516(16) 0.046 Uiso 1 1 d . . .
H272 H 0.493(5) 0.181(4) 0.7249(16) 0.046 Uiso 1 1 d . . .
O27 O 0.5499(4) -0.0379(3) 0.60627(11) 0.0481(8) Uani 1 1 d . . .
N28 N 0.8691(4) -0.4634(4) 0.82746(16) 0.0382(9) Uani 1 1 d . . .
O28 O 0.9606(4) -0.4042(3) 0.87397(13) 0.0546(9) Uani 1 1 d . . .
O29 O 0.8437(4) -0.6192(3) 0.81375(13) 0.0595(9) Uani 1 1 d . . .
N31 N 0.3391(4) 0.7725(4) 0.82119(14) 0.0335(8) Uani 1 1 d . . .
C32 C 0.3210(5) 0.6050(4) 0.79824(17) 0.0294(9) Uani 1 1 d . . .
C33 C 0.2258(5) 0.5571(5) 0.74223(17) 0.0352(10) Uani 1 1 d . . .
H33 H 0.2141 0.4377 0.7284 0.042 Uiso 1 1 calc R . .
N34 N 0.1500(4) 0.6710(4) 0.70689(14) 0.0384(9) Uani 1 1 d . . .
C35 C 0.1708(5) 0.8378(5) 0.72885(18) 0.0381(10) Uani 1 1 d . . .
H35 H 0.1215 0.9244 0.7052 0.046 Uiso 1 1 calc R . .
C36 C 0.2629(5) 0.8866(5) 0.78544(17) 0.0349(10) Uani 1 1 d . . .
H36 H 0.2723 1.0060 0.7995 0.042 Uiso 1 1 calc R . .
C37 C 0.4079(5) 0.4729(4) 0.83563(17) 0.0299(9) Uani 1 1 d . . .
N37 N 0.4810(5) 0.5288(4) 0.89161(15) 0.0437(10) Uani 1 1 d . . .
H371 H 0.546(5) 0.447(5) 0.9188(16) 0.052 Uiso 1 1 d . . .
H372 H 0.470(4) 0.654(4) 0.9053(16) 0.052 Uiso 1 1 d . . .
O37 O 0.4084(3) 0.3169(3) 0.81408(11) 0.0400(7) Uani 1 1 d . . .
N41 N 0.7004(4) -0.1587(4) 0.97146(13) 0.0330(8) Uani 1 1 d . . .
C42 C 0.7295(5) 0.0099(4) 0.99046(17) 0.0280(9) Uani 1 1 d . . .
C43 C 0.8312(5) 0.0621(5) 1.04480(17) 0.0323(10) Uani 1 1 d . . .
H43 H 0.8459 0.1823 1.0567 0.039 Uiso 1 1 calc R . .
N44 N 0.9097(4) -0.0488(4) 1.08127(13) 0.0367(8) Uani 1 1 d . . .
C45 C 0.8812(5) -0.2173(5) 1.06184(18) 0.0386(11) Uani 1 1 d . . .
H45 H 0.9334 -0.3021 1.0857 0.046 Uiso 1 1 calc R . .
C46 C 0.7778(5) -0.2705(5) 1.00796(17) 0.0356(10) Uani 1 1 d . . .
H46 H 0.7611 -0.3908 0.9965 0.043 Uiso 1 1 calc R . .
C47 C 0.6508(5) 0.1424(5) 0.95150(17) 0.0294(9) Uani 1 1 d . . .
N47 N 0.5569(4) 0.0809(4) 0.89903(15) 0.0351(9) Uani 1 1 d . . .
H471 H 0.513(4) 0.179(4) 0.8706(15) 0.042 Uiso 1 1 d . . .
H472 H 0.547(4) -0.033(4) 0.8923(15) 0.042 Uiso 1 1 d . . .
O47 O 0.6710(3) 0.2983(3) 0.96792(12) 0.0428(8) Uani 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 C11 C16 118.4(4) . . ?
C12 C11 C17 123.5(3) . . ?
C16 C11 C17 118.1(3) . . ?
C11 C12 C13 121.7(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 117.5(4) . . ?
C14 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
C13 C14 C15 123.1(4) . . ?
C13 C14 N18 117.4(3) . . ?
C15 C14 N18 119.5(3) . . ?
C14 C15 C16 118.1(4) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
O17 C17 N17 121.6(4) . . ?
O17 C17 C11 121.1(3) . . ?
N17 C17 C11 117.4(3) . . ?
C17 N17 H171 113.8(18) . . ?
C17 N17 H172 117(3) . . ?
H171 N17 H172 127(3) . . ?
O18 N18 O19 122.5(4) . . ?
O18 N18 C14 119.1(3) . . ?
O19 N18 C14 118.4(3) . . ?
C22 C21 C26 119.4(4) . . ?
C22 C21 C27 122.3(3) . . ?
C26 C21 C27 118.3(3) . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 118.1(4) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 122.7(4) . . ?
C25 C24 N28 118.6(3) . . ?
C23 C24 N28 118.6(3) . . ?
C24 C25 C26 118.4(3) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
O27 C27 N27 121.7(4) . . ?
O27 C27 C21 120.4(3) . . ?
N27 C27 C21 117.9(3) . . ?
C27 N27 H271 118.4(16) . . ?
C27 N27 H272 121(2) . . ?
H271 N27 H272 120(3) . . ?
O29 N28 O28 123.0(4) . . ?
O29 N28 C24 118.5(3) . . ?
O28 N28 C24 118.5(3) . . ?
C36 N31 C32 115.3(3) . . ?
N31 C32 C33 121.3(4) . . ?
N31 C32 C37 117.4(3) . . ?
C33 C32 C37 121.3(3) . . ?
N34 C33 C32 123.1(3) . . ?
N34 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C33 N34 C35 115.8(3) . . ?
N34 C35 C36 121.5(4) . . ?
N34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
N31 C36 C35 123.0(4) . . ?
N31 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
O37 C37 N37 122.9(4) . . ?
O37 C37 C32 120.0(3) . . ?
N37 C37 C32 117.0(3) . . ?
C37 N37 H371 121(2) . . ?
C37 N37 H372 117(2) . . ?
H371 N37 H372 122(3) . . ?
C46 N41 C42 115.6(3) . . ?
N41 C42 C43 121.4(4) . . ?
N41 C42 C47 118.7(3) . . ?
C43 C42 C47 119.9(3) . . ?
N44 C43 C42 123.4(3) . . ?
N44 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
C43 N44 C45 115.0(3) . . ?
N44 C45 C46 122.0(4) . . ?
N44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
N41 C46 C45 122.7(4) . . ?
N41 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
O47 C47 N47 123.1(4) . . ?
O47 C47 C42 120.8(3) . . ?
N47 C47 C42 116.1(3) . . ?
C47 N47 H471 113.8(18) . . ?
C47 N47 H472 116(2) . . ?
H471 N47 H472 130(3) . . ?
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
C11 C12 1.371(5) . ?
C11 C16 1.381(4) . ?
C11 C17 1.483(5) . ?
C12 C13 1.380(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.359(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.365(5) . ?
C14 N18 1.474(4) . ?
C15 C16 1.372(5) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C17 O17 1.223(4) . ?
C17 N17 1.332(4) . ?
N17 H171 1.05(4) . ?
N17 H172 0.82(4) . ?
N18 O18 1.217(4) . ?
N18 O19 1.219(4) . ?
C21 C22 1.381(4) . ?
C21 C26 1.383(4) . ?
C21 C27 1.500(5) . ?
C22 C23 1.370(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.360(4) . ?
C24 N28 1.475(4) . ?
C25 C26 1.373(4) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 O27 1.229(4) . ?
C27 N27 1.324(4) . ?
N27 H271 1.14(3) . ?
N27 H272 0.86(3) . ?
N28 O29 1.218(4) . ?
N28 O28 1.222(4) . ?
N31 C36 1.329(4) . ?
N31 C32 1.338(4) . ?
C32 C33 1.375(5) . ?
C32 C37 1.484(4) . ?
C33 N34 1.321(4) . ?
C33 H33 0.9400 . ?
N34 C35 1.329(4) . ?
C35 C36 1.376(5) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
C37 O37 1.245(4) . ?
C37 N37 1.319(4) . ?
N37 H371 1.01(4) . ?
N37 H372 0.99(3) . ?
N41 C46 1.330(4) . ?
N41 C42 1.335(4) . ?
C42 C43 1.376(5) . ?
C42 C47 1.482(5) . ?
C43 N44 1.328(4) . ?
C43 H43 0.9400 . ?
N44 C45 1.335(4) . ?
C45 C46 1.376(5) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C47 O47 1.223(4) . ?
C47 N47 1.333(4) . ?
N47 H471 1.06(3) . ?
N47 H472 0.88(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
N17 H171 O27 1.05(4) 1.88(4) 2.927(4) 175(3) .
N17 H172 O27 0.82(4) 2.27(4) 3.018(4) 152(4) 2_656
N27 H271 O17 1.14(3) 1.69(3) 2.828(4) 177(3) .
N27 H272 O37 0.86(3) 2.24(3) 3.056(4) 159(3) .
N37 H371 O47 1.01(4) 1.85(4) 2.856(4) 179(3) .
N47 H471 O37 1.06(3) 1.83(3) 2.876(4) 169(3) .
N47 H472 N31 0.88(3) 2.49(3) 3.153(4) 132(3) 1_545
C13 H13 N34 0.94 2.50 3.328(5) 147.0 2_566
N37 H372 N41 0.99(3) 2.52(3) 3.198(4) 126(3) 1_565
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
C16 C11 C12 C13 2.8(6) . . . . ?
C17 C11 C12 C13 -178.9(4) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C12 C13 C14 N18 178.8(3) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
N18 C14 C15 C16 -179.3(3) . . . . ?
C14 C15 C16 C11 1.9(6) . . . . ?
C12 C11 C16 C15 -3.3(6) . . . . ?
C17 C11 C16 C15 178.3(4) . . . . ?
C12 C11 C17 O17 -164.3(4) . . . . ?
C16 C11 C17 O17 14.0(5) . . . . ?
C12 C11 C17 N17 13.9(6) . . . . ?
C16 C11 C17 N17 -167.8(4) . . . . ?
C13 C14 N18 O18 -10.8(5) . . . . ?
C15 C14 N18 O18 168.7(4) . . . . ?
C13 C14 N18 O19 169.7(4) . . . . ?
C15 C14 N18 O19 -10.8(5) . . . . ?
C26 C21 C22 C23 0.3(5) . . . . ?
C27 C21 C22 C23 -178.4(3) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C22 C23 C24 N28 178.8(3) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
N28 C24 C25 C26 -178.7(3) . . . . ?
C24 C25 C26 C21 0.2(5) . . . . ?
C22 C21 C26 C25 -0.3(5) . . . . ?
C27 C21 C26 C25 178.6(3) . . . . ?
C22 C21 C27 O27 147.1(4) . . . . ?
C26 C21 C27 O27 -31.7(5) . . . . ?
C22 C21 C27 N27 -33.7(5) . . . . ?
C26 C21 C27 N27 147.5(3) . . . . ?
C25 C24 N28 O29 -4.2(5) . . . . ?
C23 C24 N28 O29 177.2(3) . . . . ?
C25 C24 N28 O28 175.4(4) . . . . ?
C23 C24 N28 O28 -3.1(5) . . . . ?
C36 N31 C32 C33 -1.6(5) . . . . ?
C36 N31 C32 C37 178.4(3) . . . . ?
N31 C32 C33 N34 1.6(6) . . . . ?
C37 C32 C33 N34 -178.4(3) . . . . ?
C32 C33 N34 C35 -0.1(5) . . . . ?
C33 N34 C35 C36 -1.2(5) . . . . ?
C32 N31 C36 C35 0.3(5) . . . . ?
N34 C35 C36 N31 1.2(6) . . . . ?
N31 C32 C37 O37 -173.8(3) . . . . ?
C33 C32 C37 O37 6.1(5) . . . . ?
N31 C32 C37 N37 6.8(5) . . . . ?
C33 C32 C37 N37 -173.2(4) . . . . ?
C46 N41 C42 C43 -0.8(5) . . . . ?
C46 N41 C42 C47 178.7(3) . . . . ?
N41 C42 C43 N44 1.3(6) . . . . ?
C47 C42 C43 N44 -178.2(3) . . . . ?
C42 C43 N44 C45 -0.8(5) . . . . ?
C43 N44 C45 C46 -0.1(5) . . . . ?
C42 N41 C46 C45 0.0(5) . . . . ?
N44 C45 C46 N41 0.5(6) . . . . ?
N41 C42 C47 O47 178.4(3) . . . . ?
C43 C42 C47 O47 -2.1(5) . . . . ?
N41 C42 C47 N47 -0.8(5) . . . . ?
C43 C42 C47 N47 178.8(4) . . . . ?
loop_
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_cod_related_entry_code
1 PubChem 139195525
