# Supplementary Information (SI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TMC3-29
_database_code_depnum_ccdc_archive 'CCDC 2498566'
loop_
_audit_author_name
_audit_author_address
'MUNUGALA CHANDRAKANTH'
;National Institute of Technology Calicut
India
;
_audit_update_record             
;
2025-10-28 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H14 N6, C3 H7 N O '

_chemical_formula_sum            'C25 H21 N7 O'
_chemical_formula_weight         435.49

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.2895(6)
_cell_length_b                   42.092(5)
_cell_length_c                   8.6285(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.185(4)
_cell_angle_gamma                90
_cell_volume                     2204.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      25.32
_exptl_crystal_description       block
_exptl_crystal_colour            yellow


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.175
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6105
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption 
 correction
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23252
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.493
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4048
_reflns_number_gt                3131
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX4 (Bruker, v2021.4-0)'
_computing_cell_refinement       'APEX4 V8.40B (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012) '
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2019)'


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+0.9342P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0050(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4048
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1067(3) 0.51723(4) 0.2035(2) 0.0430(4) Uani 1 1 d . . . . .
C2 C -0.0787(4) 0.53680(5) 0.1502(3) 0.0565(6) Uani 1 1 d . . . . .
H2 H -0.203794 0.534115 0.187246 0.068 Uiso 1 1 calc R U . . .
C3 C -0.0676(4) 0.55990(5) 0.0420(3) 0.0556(6) Uani 1 1 d . . . . .
H3 H -0.186833 0.573518 0.006037 0.067 Uiso 1 1 calc R U . . .
C4 C 0.1192(4) 0.56369(5) -0.0167(3) 0.0551(5) Uani 1 1 d . . . . .
H4 H 0.118867 0.579614 -0.091460 0.066 Uiso 1 1 calc R U . . .
C5 C 0.3001(4) 0.54498(5) 0.0318(3) 0.0547(5) Uani 1 1 d . . . . .
H5 H 0.423161 0.547843 -0.007465 0.066 Uiso 1 1 calc R U . . .
C6 C 0.2929(3) 0.52101(4) 0.1443(2) 0.0425(4) Uani 1 1 d . . . . .
C7 C 0.4488(3) 0.45735(4) 0.4059(2) 0.0404(4) Uani 1 1 d . . . . .
C8 C 0.3409(3) 0.44295(5) 0.5071(2) 0.0491(5) Uani 1 1 d . . . . .
H8 H 0.204752 0.450547 0.513718 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4360(3) 0.41716(5) 0.5987(2) 0.0512(5) Uani 1 1 d . . . . .
H9 H 0.363086 0.407604 0.667370 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6389(3) 0.40531(4) 0.5899(2) 0.0417(4) Uani 1 1 d . . . . .
C11 C 0.7421(3) 0.42059(5) 0.4862(2) 0.0507(5) Uani 1 1 d . . . . .
H11 H 0.877510 0.413001 0.477760 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6504(3) 0.44669(5) 0.3953(3) 0.0519(5) Uani 1 1 d . . . . .
H12 H 0.723900 0.456747 0.328479 0.062 Uiso 1 1 calc R U . . .
C13 C 0.7504(3) 0.37790(4) 0.6791(2) 0.0439(5) Uani 1 1 d . . . . .
H13 H 0.872792 0.370899 0.647435 0.053 Uiso 1 1 calc R U . . .
C14 C 0.7059(3) 0.36105(4) 0.7996(2) 0.0411(4) Uani 1 1 d . . . . .
C15 C 0.5324(4) 0.36914(5) 0.8715(3) 0.0522(5) Uani 1 1 d . . . . .
C16 C 0.8350(3) 0.33356(4) 0.8751(2) 0.0410(4) Uani 1 1 d . . . . .
C17 C 0.9559(3) 0.29543(5) 1.0375(2) 0.0460(5) Uani 1 1 d . . . . .
C18 C 0.9961(4) 0.27286(6) 1.1605(3) 0.0649(6) Uani 1 1 d . . . . .
H18 H 0.908287 0.271740 1.231940 0.078 Uiso 1 1 calc R U . . .
C19 C 1.1696(4) 0.25239(6) 1.1724(3) 0.0717(7) Uani 1 1 d . . . . .
H19 H 1.198731 0.237061 1.252797 0.086 Uiso 1 1 calc R U . . .
C20 C 1.3029(4) 0.25405(6) 1.0669(3) 0.0708(7) Uani 1 1 d . . . . .
H20 H 1.419255 0.239830 1.078966 0.085 Uiso 1 1 calc R U . . .
C21 C 1.2673(4) 0.27619(5) 0.9452(3) 0.0583(6) Uani 1 1 d . . . . .
H21 H 1.356865 0.277332 0.874991 0.070 Uiso 1 1 calc R U . . .
C22 C 1.0907(3) 0.29671(4) 0.9327(2) 0.0437(5) Uani 1 1 d . . . . .
C23 C 1.2882(5) 0.32804(7) 0.4950(3) 0.0710(7) Uani 1 1 d . . . . .
H23 H 1.377554 0.311945 0.550839 0.085 Uiso 1 1 calc R U . . .
C24 C 1.2032(5) 0.36401(7) 0.2723(3) 0.0800(8) Uani 1 1 d . . . . .
H24A H 1.067163 0.365898 0.302355 0.120 Uiso 1 1 calc R U . . .
H24B H 1.172635 0.358561 0.160556 0.120 Uiso 1 1 calc R U . . .
H24C H 1.280700 0.383875 0.290650 0.120 Uiso 1 1 calc R U . . .
C25 C 1.5261(5) 0.32871(9) 0.3164(4) 0.0983(10) Uani 1 1 d . . . . .
H25A H 1.630748 0.345724 0.328065 0.148 Uiso 1 1 calc R U . . .
H25B H 1.479557 0.322377 0.205783 0.148 Uiso 1 1 calc R U . . .
H25C H 1.593372 0.310978 0.380833 0.148 Uiso 1 1 calc R U . . .
N1 N 0.1426(3) 0.49291(4) 0.3094(2) 0.0481(4) Uani 1 1 d . . . . .
N2 N 0.3447(2) 0.48352(4) 0.30971(18) 0.0414(4) Uani 1 1 d . . . . .
N3 N 0.4456(3) 0.49927(4) 0.2143(2) 0.0475(4) Uani 1 1 d . . . . .
N4 N 0.7954(3) 0.31881(4) 0.9995(2) 0.0479(4) Uani 1 1 d . . . . .
N5 N 1.0078(3) 0.32118(4) 0.8279(2) 0.0457(4) Uani 1 1 d . . . . .
N6 N 0.3956(4) 0.37547(5) 0.9308(3) 0.0824(7) Uani 1 1 d . . . . .
N7 N 1.3382(3) 0.33927(5) 0.3683(2) 0.0603(5) Uani 1 1 d . . . . .
O1 O 1.1342(3) 0.33671(5) 0.5476(2) 0.0911(6) Uani 1 1 d . . . . .
H5N H 1.064(4) 0.3268(6) 0.743(3) 0.069(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.352(2) . ?
C1 C2 1.403(3) . ?
C1 C6 1.404(3) . ?
C2 C3 1.363(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(3) . ?
C5 H5 0.9300 . ?
C6 N3 1.349(2) . ?
C7 C12 1.371(3) . ?
C7 C8 1.378(3) . ?
C7 N2 1.431(2) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(3) . ?
C10 C13 1.460(3) . ?
C11 C12 1.385(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.347(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.430(3) . ?
C14 C16 1.465(3) . ?
C15 N6 1.142(3) . ?
C16 N4 1.319(2) . ?
C16 N5 1.360(2) . ?
C17 N4 1.386(3) . ?
C17 C22 1.392(3) . ?
C17 C18 1.398(3) . ?
C18 C19 1.373(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(3) . ?
C21 H21 0.9300 . ?
C22 N5 1.380(2) . ?
C23 O1 1.227(3) . ?
C23 N7 1.303(3) . ?
C23 H23 0.9300 . ?
C24 N7 1.457(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N7 1.439(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N1 N2 1.330(2) . ?
N2 N3 1.340(2) . ?
N5 H5N 0.92(2) . ?

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
N1 C1 C2 130.05(19) . . ?
N1 C1 C6 108.91(16) . . ?
C2 C1 C6 121.03(18) . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C2 C3 C4 121.71(19) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 122.4(2) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 116.9(2) . . ?
C4 C5 H5 121.6 . . ?
C6 C5 H5 121.6 . . ?
N3 C6 C1 108.91(16) . . ?
N3 C6 C5 130.27(18) . . ?
C1 C6 C5 120.81(18) . . ?
C12 C7 C8 121.06(18) . . ?
C12 C7 N2 120.27(17) . . ?
C8 C7 N2 118.67(17) . . ?
C7 C8 C9 119.77(18) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 121.02(18) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 117.30(18) . . ?
C9 C10 C13 125.10(17) . . ?
C11 C10 C13 117.60(18) . . ?
C12 C11 C10 122.34(19) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C7 C12 C11 118.50(18) . . ?
C7 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C10 130.92(19) . . ?
C14 C13 H13 114.5 . . ?
C10 C13 H13 114.5 . . ?
C13 C14 C15 123.06(18) . . ?
C13 C14 C16 123.79(18) . . ?
C15 C14 C16 113.10(16) . . ?
N6 C15 C14 179.1(3) . . ?
N4 C16 N5 113.52(17) . . ?
N4 C16 C14 122.21(17) . . ?
N5 C16 C14 124.26(16) . . ?
N4 C17 C22 110.41(17) . . ?
N4 C17 C18 129.60(19) . . ?
C22 C17 C18 119.98(19) . . ?
C19 C18 C17 117.7(2) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
C18 C19 C20 121.6(2) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 121.8(2) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 116.5(2) . . ?
C20 C21 H21 121.7 . . ?
C22 C21 H21 121.7 . . ?
N5 C22 C21 132.23(19) . . ?
N5 C22 C17 105.34(17) . . ?
C21 C22 C17 122.43(19) . . ?
O1 C23 N7 126.1(3) . . ?
O1 C23 H23 116.9 . . ?
N7 C23 H23 116.9 . . ?
N7 C24 H24A 109.5 . . ?
N7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 N1 C1 102.52(15) . . ?
N1 N2 N3 117.25(15) . . ?
N1 N2 C7 121.45(15) . . ?
N3 N2 C7 121.29(15) . . ?
N2 N3 C6 102.40(15) . . ?
C16 N4 C17 104.20(16) . . ?
C16 N5 C22 106.51(16) . . ?
C16 N5 H5N 129.8(15) . . ?
C22 N5 H5N 123.7(15) . . ?
C23 N7 C25 123.2(3) . . ?
C23 N7 C24 120.2(2) . . ?
C25 N7 C24 116.6(2) . . ?

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
N1 C1 C2 C3 179.5(2) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
N1 C1 C6 N3 -0.5(2) . . . . ?
C2 C1 C6 N3 -179.78(19) . . . . ?
N1 C1 C6 C5 -179.61(19) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C4 C5 C6 N3 -179.5(2) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
C12 C7 C8 C9 -0.5(3) . . . . ?
N2 C7 C8 C9 178.58(18) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C8 C9 C10 C13 -178.74(19) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C13 C10 C11 C12 179.7(2) . . . . ?
C8 C7 C12 C11 1.3(3) . . . . ?
N2 C7 C12 C11 -177.75(18) . . . . ?
C10 C11 C12 C7 -1.3(3) . . . . ?
C9 C10 C13 C14 -9.8(3) . . . . ?
C11 C10 C13 C14 171.0(2) . . . . ?
C10 C13 C14 C15 -3.7(3) . . . . ?
C10 C13 C14 C16 179.14(19) . . . . ?
C13 C14 C16 N4 175.65(19) . . . . ?
C15 C14 C16 N4 -1.8(3) . . . . ?
C13 C14 C16 N5 -2.9(3) . . . . ?
C15 C14 C16 N5 179.66(19) . . . . ?
N4 C17 C18 C19 -179.4(2) . . . . ?
C22 C17 C18 C19 -0.4(4) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 N5 -179.9(2) . . . . ?
C20 C21 C22 C17 0.4(3) . . . . ?
N4 C17 C22 N5 -0.7(2) . . . . ?
C18 C17 C22 N5 -179.9(2) . . . . ?
N4 C17 C22 C21 179.07(19) . . . . ?
C18 C17 C22 C21 -0.1(3) . . . . ?
C2 C1 N1 N2 179.5(2) . . . . ?
C6 C1 N1 N2 0.3(2) . . . . ?
C1 N1 N2 N3 0.0(2) . . . . ?
C1 N1 N2 C7 -179.02(16) . . . . ?
C12 C7 N2 N1 175.24(18) . . . . ?
C8 C7 N2 N1 -3.9(3) . . . . ?
C12 C7 N2 N3 -3.7(3) . . . . ?
C8 C7 N2 N3 177.18(18) . . . . ?
N1 N2 N3 C6 -0.3(2) . . . . ?
C7 N2 N3 C6 178.69(16) . . . . ?
C1 C6 N3 N2 0.5(2) . . . . ?
C5 C6 N3 N2 179.4(2) . . . . ?
N5 C16 N4 C17 0.9(2) . . . . ?
C14 C16 N4 C17 -177.79(17) . . . . ?
C22 C17 N4 C16 -0.1(2) . . . . ?
C18 C17 N4 C16 179.0(2) . . . . ?
N4 C16 N5 C22 -1.4(2) . . . . ?
C14 C16 N5 C22 177.28(18) . . . . ?
C21 C22 N5 C16 -178.5(2) . . . . ?
C17 C22 N5 C16 1.2(2) . . . . ?
O1 C23 N7 C25 177.8(3) . . . . ?
O1 C23 N7 C24 -1.4(4) . . . . ?

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
_geom_hbond_publ_flag
N5 H5N O1 0.92(2) 1.90(2) 2.814(2) 171(2) . yes

_refine_diff_density_max         0.186
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.048



