#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:56:52 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288788 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/75/7247517.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_7247517
loop_
_publ_author_name
'Kang, Yanlei'
'Chen, Jiahui'
'Hu, Xiurong'
'Jiang, Yunliang'
'Li, Zhong'
_publ_section_title
;
 A cocrystal prediction method of graph neural networks based on molecular
 spatial information and global attention
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              6405
_journal_page_last               6415
_journal_paper_doi               10.1039/D3CE00535F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '2(C13 H14 N2 O), C7 H7 N O2'
_chemical_formula_sum            'C33 H35 N5 O4'
_chemical_formula_weight         565.66
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2023-02-20 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.201(2)
_cell_angle_beta                 98.9850(10)
_cell_angle_gamma                98.480(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1203(4)
_cell_length_b                   12.9924(7)
_cell_length_c                   16.7950(10)
_cell_measurement_reflns_used    8830
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1517.30(15)
_computing_cell_refinement       'PROCESS-AUTO  (Rigaku,2006)'
_computing_data_collection       'PROCESS-AUTO  (Rigaku,2006)'
_computing_data_reduction        'CrystalStructure (Rigaku,2007)'
_computing_molecular_graphics    'Ortep3 for windows (Farrugia,1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID/ZJUG'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12083
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.9583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             600
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0555
_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)+(0.0652P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                3048
_reflns_number_total             5345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ce00535f1.cif
_cod_data_source_block           ed_508
_cod_depositor_comments          'Adding full bibliography for 7247517.cif.'
_cod_database_code               7247517
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
C1 C 0.9330(4) 0.3097(2) 0.09268(17) 0.0727(7) Uani 1 1 d . . .
H1 H 0.9526 0.3783 0.1117 0.087 Uiso 1 1 calc R . .
C2 C 0.9165(4) 0.2880(3) 0.01106(19) 0.0869(9) Uani 1 1 d . . .
H2 H 0.9267 0.3425 -0.0245 0.104 Uiso 1 1 calc R . .
C3 C 0.8853(5) 0.1876(3) -0.0181(2) 0.0929(10) Uani 1 1 d . . .
H3 H 0.8730 0.1739 -0.0732 0.111 Uiso 1 1 calc R . .
C4 C 0.8720(4) 0.1069(3) 0.0347(2) 0.0884(9) Uani 1 1 d . . .
H4 H 0.8504 0.0385 0.0150 0.106 Uiso 1 1 calc R . .
C5 C 0.8906(4) 0.1266(2) 0.11681(17) 0.0748(8) Uani 1 1 d . . .
H5 H 0.8833 0.0718 0.1522 0.090 Uiso 1 1 calc R . .
C6 C 0.9203(3) 0.2288(2) 0.14597(15) 0.0613(6) Uani 1 1 d . . .
C7 C 0.9169(3) 0.18596(19) 0.29232(15) 0.0609(6) Uani 1 1 d . . .
C8 C 0.9358(3) 0.25551(17) 0.36380(15) 0.0566(6) Uani 1 1 d . . .
C9 C 0.9625(4) 0.35952(18) 0.33197(16) 0.0632(7) Uani 1 1 d . . .
C10 C 0.9881(5) 0.4627(2) 0.37415(19) 0.0958(10) Uani 1 1 d . . .
H10A H 0.9996 0.5168 0.3357 0.144 Uiso 1 1 calc R . .
H10B H 1.1024 0.4702 0.4138 0.144 Uiso 1 1 calc R . .
H10C H 0.8788 0.4675 0.4002 0.144 Uiso 1 1 calc R . .
C11 C 0.9261(3) 0.22254(19) 0.43980(16) 0.0620(7) Uani 1 1 d . . .
C12 C 0.8913(5) 0.1092(2) 0.45825(18) 0.0827(8) Uani 1 1 d . . .
H12A H 0.7585 0.0818 0.4405 0.124 Uiso 1 1 calc R . .
H12B H 0.9225 0.1007 0.5153 0.124 Uiso 1 1 calc R . .
H12C H 0.9707 0.0724 0.4307 0.124 Uiso 1 1 calc R . .
C13 C 0.9495(4) 0.2930(2) 0.51199(16) 0.0758(8) Uani 1 1 d . . .
H13A H 0.9655 0.3641 0.4957 0.114 Uiso 1 1 calc R . .
H13B H 1.0607 0.2812 0.5491 0.114 Uiso 1 1 calc R . .
H13C H 0.8375 0.2792 0.5377 0.114 Uiso 1 1 calc R . .
C14 C 0.4164(4) 0.1665(2) 0.51493(18) 0.0770(8) Uani 1 1 d . . .
H14 H 0.3969 0.1009 0.4900 0.092 Uiso 1 1 calc R . .
C15 C 0.4225(4) 0.1769(3) 0.5975(2) 0.0898(9) Uani 1 1 d . . .
H15 H 0.4062 0.1174 0.6278 0.108 Uiso 1 1 calc R . .
C16 C 0.4522(4) 0.2732(3) 0.6357(2) 0.0890(9) Uani 1 1 d . . .
H16 H 0.4557 0.2789 0.6911 0.107 Uiso 1 1 calc R . .
C17 C 0.4766(4) 0.3609(3) 0.5906(2) 0.0869(9) Uani 1 1 d . . .
H17 H 0.4978 0.4262 0.6160 0.104 Uiso 1 1 calc R . .
C18 C 0.4699(4) 0.3530(2) 0.50829(19) 0.0774(8) Uani 1 1 d . . .
H18 H 0.4855 0.4129 0.4784 0.093 Uiso 1 1 calc R . .
C19 C 0.4399(3) 0.2561(2) 0.46993(16) 0.0651(7) Uani 1 1 d . . .
C20 C 0.4156(4) 0.1654(2) 0.33449(18) 0.0708(7) Uani 1 1 d . . .
C21 C 0.4225(4) 0.2116(2) 0.25336(17) 0.0698(7) Uani 1 1 d . . .
C22 C 0.4470(4) 0.3223(2) 0.2696(2) 0.0795(8) Uani 1 1 d . . .
C23 C 0.4654(6) 0.4103(3) 0.2112(2) 0.1126(12) Uani 1 1 d . . .
H23A H 0.4904 0.4757 0.2405 0.169 Uiso 1 1 calc R . .
H23B H 0.3479 0.4068 0.1738 0.169 Uiso 1 1 calc R . .
H23C H 0.5696 0.4042 0.1823 0.169 Uiso 1 1 calc R . .
C24 C 0.4075(4) 0.1550(3) 0.18383(19) 0.0827(9) Uani 1 1 d . . .
C25 C 0.4086(5) 0.2040(3) 0.10281(19) 0.0997(10) Uani 1 1 d . . .
H25A H 0.2819 0.1903 0.0718 0.150 Uiso 1 1 calc R . .
H25B H 0.4974 0.1752 0.0748 0.150 Uiso 1 1 calc R . .
H25C H 0.4472 0.2779 0.1101 0.150 Uiso 1 1 calc R . .
C26 C 0.3869(5) 0.0389(3) 0.1831(2) 0.1055(11) Uani 1 1 d . . .
H26A H 0.4349 0.0163 0.2357 0.158 Uiso 1 1 calc R . .
H26B H 0.4590 0.0157 0.1445 0.158 Uiso 1 1 calc R . .
H26C H 0.2537 0.0101 0.1686 0.158 Uiso 1 1 calc R . .
C27 C 0.6465(4) 0.59957(19) 0.07928(15) 0.0664(7) Uani 1 1 d . . .
C28 C 0.7549(4) 0.67554(18) 0.14005(14) 0.0605(6) Uani 1 1 d . . .
C29 C 0.6937(4) 0.76999(18) 0.15242(15) 0.0669(7) Uani 1 1 d . . .
H29 H 0.5801 0.7846 0.1223 0.080 Uiso 1 1 calc R . .
C30 C 0.7978(4) 0.84235(19) 0.20832(16) 0.0693(7) Uani 1 1 d . . .
H30 H 0.7543 0.9054 0.2152 0.083 Uiso 1 1 calc R . .
C31 C 0.9677(4) 0.82236(19) 0.25484(15) 0.0648(7) Uani 1 1 d . . .
C32 C 1.0282(4) 0.7272(2) 0.24286(16) 0.0740(8) Uani 1 1 d . . .
H32 H 1.1408 0.7120 0.2734 0.089 Uiso 1 1 calc R . .
C33 C 0.9238(4) 0.6555(2) 0.18655(16) 0.0719(8) Uani 1 1 d . . .
H33 H 0.9671 0.5924 0.1795 0.086 Uiso 1 1 calc R . .
N1 N 0.9347(3) 0.25199(15) 0.22931(12) 0.0605(5) Uani 1 1 d . . .
N2 N 0.9617(3) 0.35708(15) 0.25472(14) 0.0691(6) Uani 1 1 d . . .
N3 N 0.4352(3) 0.25022(17) 0.38568(14) 0.0678(6) Uani 1 1 d . . .
N4 N 0.4555(3) 0.34573(18) 0.34472(16) 0.0800(7) Uani 1 1 d . . .
N5 N 1.0690(4) 0.89333(17) 0.31195(14) 0.0868(7) Uani 1 1 d . . .
H5A H 1.1721 0.8795 0.3412 0.104 Uiso 1 1 calc R . .
H5B H 1.0296 0.9518 0.3186 0.104 Uiso 1 1 calc R . .
O1 O 0.8914(3) 0.09092(14) 0.28645(11) 0.0851(6) Uani 1 1 d . . .
O2 O 0.3973(3) 0.07574(16) 0.35473(13) 0.0922(6) Uani 1 1 d . . .
O3 O 0.4808(3) 0.61700(15) 0.04617(13) 0.0974(7) Uani 1 1 d . . .
H3A H 0.4324 0.5700 0.0133 0.146 Uiso 1 1 calc R . .
O4 O 0.7153(3) 0.52048(14) 0.06164(11) 0.0824(6) 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
C2 C1 C6 119.7(3) . . ?
C2 C1 H1 120.1 . . ?
C6 C1 H1 120.1 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 N1 119.2(2) . . ?
C5 C6 N1 121.2(2) . . ?
O1 C7 N1 125.0(2) . . ?
O1 C7 C8 130.3(2) . . ?
N1 C7 C8 104.7(2) . . ?
C11 C8 C9 131.3(2) . . ?
C11 C8 C7 124.6(2) . . ?
C9 C8 C7 104.1(2) . . ?
N2 C9 C8 111.7(2) . . ?
N2 C9 C10 118.4(2) . . ?
C8 C9 C10 129.9(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 C13 124.4(2) . . ?
C8 C11 C12 121.8(2) . . ?
C13 C11 C12 113.8(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C19 C14 H14 120.6 . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 119.7(3) . . ?
C18 C19 N3 119.0(2) . . ?
C14 C19 N3 121.3(3) . . ?
O2 C20 N3 125.0(3) . . ?
O2 C20 C21 130.9(3) . . ?
N3 C20 C21 104.1(2) . . ?
C24 C21 C22 131.9(3) . . ?
C24 C21 C20 124.3(3) . . ?
C22 C21 C20 103.8(2) . . ?
N4 C22 C21 113.0(3) . . ?
N4 C22 C23 118.1(3) . . ?
C21 C22 C23 128.8(3) . . ?
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 . . ?
C21 C24 C26 121.7(3) . . ?
C21 C24 C25 122.8(3) . . ?
C26 C24 C25 115.5(3) . . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 O3 122.3(2) . . ?
O4 C27 C28 120.5(2) . . ?
O3 C27 C28 117.2(2) . . ?
C29 C28 C33 118.1(2) . . ?
C29 C28 C27 121.2(2) . . ?
C33 C28 C27 120.7(2) . . ?
C30 C29 C28 121.2(2) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 120.7(2) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
N5 C31 C32 121.2(3) . . ?
N5 C31 C30 120.8(2) . . ?
C32 C31 C30 118.0(2) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C28 121.0(2) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C7 N1 N2 111.9(2) . . ?
C7 N1 C6 129.7(2) . . ?
N2 N1 C6 118.3(2) . . ?
C9 N2 N1 107.6(2) . . ?
C20 N3 C19 130.5(2) . . ?
C20 N3 N4 112.3(2) . . ?
C19 N3 N4 117.2(2) . . ?
C22 N4 N3 106.7(2) . . ?
C31 N5 H5A 120.0 . . ?
C31 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C27 O3 H3A 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 C2 1.382(4) . ?
C1 C6 1.385(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9300 . ?
C6 N1 1.415(3) . ?
C7 O1 1.223(3) . ?
C7 N1 1.374(3) . ?
C7 C8 1.477(3) . ?
C8 C11 1.357(3) . ?
C8 C9 1.452(3) . ?
C9 N2 1.297(3) . ?
C9 C10 1.487(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C13 1.490(3) . ?
C11 C12 1.499(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.386(4) . ?
C14 C19 1.393(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9300 . ?
C19 N3 1.412(3) . ?
C20 O2 1.209(3) . ?
C20 N3 1.372(3) . ?
C20 C21 1.495(4) . ?
C21 C24 1.359(4) . ?
C21 C22 1.443(4) . ?
C22 N4 1.288(4) . ?
C22 C23 1.512(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C26 1.493(4) . ?
C24 C25 1.505(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O4 1.255(3) . ?
C27 O3 1.276(3) . ?
C27 C28 1.461(3) . ?
C28 C29 1.386(3) . ?
C28 C33 1.388(3) . ?
C29 C30 1.373(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(4) . ?
C30 H30 0.9300 . ?
C31 N5 1.368(3) . ?
C31 C32 1.391(4) . ?
C32 C33 1.373(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
N1 N2 1.406(3) . ?
N3 N4 1.421(3) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
O3 H3A 0.8200 . ?
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
N5 H5B O1 0.86 2.21 3.028(3) 158 1_565
O3 H3A O4 0.82 1.81 2.621(2) 169 2_665
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
C6 C1 C2 C3 0.8(4) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
C2 C1 C6 N1 -179.1(2) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C4 C5 C6 N1 178.2(2) . . . . ?
O1 C7 C8 C11 -0.4(4) . . . . ?
N1 C7 C8 C11 179.7(2) . . . . ?
O1 C7 C8 C9 -179.7(3) . . . . ?
N1 C7 C8 C9 0.4(2) . . . . ?
C11 C8 C9 N2 -179.4(3) . . . . ?
C7 C8 C9 N2 -0.2(3) . . . . ?
C11 C8 C9 C10 0.2(5) . . . . ?
C7 C8 C9 C10 179.4(3) . . . . ?
C9 C8 C11 C13 -2.4(4) . . . . ?
C7 C8 C11 C13 178.6(2) . . . . ?
C9 C8 C11 C12 178.1(2) . . . . ?
C7 C8 C11 C12 -0.9(4) . . . . ?
C19 C14 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C17 C18 C19 C14 0.1(4) . . . . ?
C17 C18 C19 N3 -179.5(3) . . . . ?
C15 C14 C19 C18 0.4(4) . . . . ?
C15 C14 C19 N3 179.9(2) . . . . ?
O2 C20 C21 C24 0.2(5) . . . . ?
N3 C20 C21 C24 -179.7(2) . . . . ?
O2 C20 C21 C22 -179.9(3) . . . . ?
N3 C20 C21 C22 0.2(3) . . . . ?
C24 C21 C22 N4 -179.9(3) . . . . ?
C20 C21 C22 N4 0.2(3) . . . . ?
C24 C21 C22 C23 -0.7(5) . . . . ?
C20 C21 C22 C23 179.4(3) . . . . ?
C22 C21 C24 C26 178.6(3) . . . . ?
C20 C21 C24 C26 -1.5(4) . . . . ?
C22 C21 C24 C25 -1.9(5) . . . . ?
C20 C21 C24 C25 177.9(2) . . . . ?
O4 C27 C28 C29 171.0(3) . . . . ?
O3 C27 C28 C29 -9.6(4) . . . . ?
O4 C27 C28 C33 -8.2(4) . . . . ?
O3 C27 C28 C33 171.2(3) . . . . ?
C33 C28 C29 C30 0.7(4) . . . . ?
C27 C28 C29 C30 -178.6(3) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C29 C30 C31 N5 -178.4(3) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
N5 C31 C32 C33 178.7(3) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 C28 -0.1(5) . . . . ?
C29 C28 C33 C32 -0.4(4) . . . . ?
C27 C28 C33 C32 178.9(3) . . . . ?
O1 C7 N1 N2 179.6(2) . . . . ?
C8 C7 N1 N2 -0.5(2) . . . . ?
O1 C7 N1 C6 3.1(4) . . . . ?
C8 C7 N1 C6 -177.0(2) . . . . ?
C1 C6 N1 C7 176.3(2) . . . . ?
C5 C6 N1 C7 -2.6(4) . . . . ?
C1 C6 N1 N2 0.0(3) . . . . ?
C5 C6 N1 N2 -179.0(2) . . . . ?
C8 C9 N2 N1 -0.1(3) . . . . ?
C10 C9 N2 N1 -179.7(2) . . . . ?
C7 N1 N2 C9 0.4(3) . . . . ?
C6 N1 N2 C9 177.3(2) . . . . ?
O2 C20 N3 C19 0.3(4) . . . . ?
C21 C20 N3 C19 -179.8(2) . . . . ?
O2 C20 N3 N4 179.5(3) . . . . ?
C21 C20 N3 N4 -0.5(3) . . . . ?
C18 C19 N3 C20 177.2(2) . . . . ?
C14 C19 N3 C20 -2.4(4) . . . . ?
C18 C19 N3 N4 -2.0(3) . . . . ?
C14 C19 N3 N4 178.4(2) . . . . ?
C21 C22 N4 N3 -0.5(3) . . . . ?
C23 C22 N4 N3 -179.8(2) . . . . ?
C20 N3 N4 C22 0.7(3) . . . . ?
C19 N3 N4 C22 -180.0(2) . . . . ?
