# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_ZYB210506_a
_database_code_depnum_ccdc_archive 'CCDC 2538870'
loop_
_audit_author_name
_audit_author_address
qian
;Huanggang Normal University
China
;
_audit_update_record             
;
2026-03-18 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H4 N10'
_chemical_formula_sum            'C2 H4 N10'
_chemical_formula_weight         168.15

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'

_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                   6.2039(4)
_cell_length_b                   10.1051(6)
_cell_length_c                   10.3445(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.096(2)
_cell_angle_gamma                90
_cell_volume                     628.98(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4201
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      27.50

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.141
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source.type              microfocus
_diffrn_radiation_type           MoK\a
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_standards_number         0
_diffrn_reflns_number            6110
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.861
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             1425
_reflns_number_gt                1292
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0461P)²+0.1733P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1425
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_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 0.77037(18) 0.34868(10) 0.44275(10) 0.0197(2) Uani 1 1 d . . . . .
C2 C 0.65807(17) 0.44571(10) 0.34610(10) 0.0191(2) Uani 1 1 d . . . . .
N1 N 0.66692(16) 0.25549(9) 0.49761(9) 0.0213(2) Uani 1 1 d . . . . .
N2 N 0.82038(17) 0.19025(10) 0.58866(10) 0.0290(3) Uani 1 1 d . . . . .
N3 N 1.01067(18) 0.24160(10) 0.58695(11) 0.0309(3) Uani 1 1 d . . . . .
N4 N 0.98561(16) 0.34220(10) 0.49690(10) 0.0262(2) Uani 1 1 d . . . . .
N5 N 0.74316(16) 0.50018(9) 0.25121(9) 0.0213(2) Uani 1 1 d . . . . .
N6 N 0.59951(17) 0.59101(10) 0.18675(10) 0.0276(2) Uani 1 1 d . . . . .
N7 N 0.43199(17) 0.58982(10) 0.24064(10) 0.0293(3) Uani 1 1 d . . . . .
N8 N 0.46336(16) 0.50029(9) 0.34170(10) 0.0251(2) Uani 1 1 d . . . . .
N9 N 0.44513(18) 0.21876(12) 0.47660(12) 0.0304(3) Uani 1 1 d . . . . .
H9A H 0.365(3) 0.2951(17) 0.4672(17) 0.046 Uiso 1 1 d . U . . .
H9B H 0.409(3) 0.1737(18) 0.4026(18) 0.046 Uiso 1 1 d . U . . .
N10 N 0.93971(19) 0.47984(12) 0.21212(12) 0.0322(3) Uani 1 1 d . . . . .
H10A H 0.919(3) 0.4105(18) 0.1553(18) 0.048 Uiso 1 1 d . U . . .
H10B H 1.044(3) 0.4630(18) 0.2824(18) 0.048 Uiso 1 1 d . U . . .


_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 N4 1.3179(14) . ?
C1 N1 1.3409(14) . ?
C1 C2 1.4516(15) . ?
C2 N8 1.3186(14) . ?
C2 N5 1.3407(14) . ?
N1 N2 1.3385(14) . ?
N1 N9 1.3902(14) . ?
N2 N3 1.2936(15) . ?
N3 N4 1.3619(14) . ?
N5 N6 1.3387(13) . ?
N5 N10 1.3903(14) . ?
N6 N7 1.2936(14) . ?
N7 N8 1.3602(13) . ?
N9 H9A 0.911(18) . ?
N9 H9B 0.871(18) . ?
N10 H10A 0.903(19) . ?
N10 H10B 0.864(19) . ?

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
N4 C1 N1 108.97(10) . . ?
N4 C1 C2 126.37(10) . . ?
N1 C1 C2 124.54(10) . . ?
N8 C2 N5 108.89(9) . . ?
N8 C2 C1 126.03(10) . . ?
N5 C2 C1 124.96(10) . . ?
N2 N1 C1 108.18(9) . . ?
N2 N1 N9 119.06(9) . . ?
C1 N1 N9 132.76(10) . . ?
N3 N2 N1 106.73(9) . . ?
N2 N3 N4 110.87(9) . . ?
C1 N4 N3 105.24(9) . . ?
N6 N5 C2 108.25(9) . . ?
N6 N5 N10 118.76(9) . . ?
C2 N5 N10 132.99(10) . . ?
N7 N6 N5 106.63(9) . . ?
N6 N7 N8 110.97(9) . . ?
C2 N8 N7 105.26(9) . . ?
N1 N9 H9A 106.5(11) . . ?
N1 N9 H9B 107.9(11) . . ?
H9A N9 H9B 109.5(16) . . ?
N5 N10 H10A 107.9(11) . . ?
N5 N10 H10B 108.3(12) . . ?
H10A N10 H10B 110.7(17) . . ?

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
N4 C1 C2 N8 -141.78(12) . . . . ?
N1 C1 C2 N8 33.72(17) . . . . ?
N4 C1 C2 N5 34.00(17) . . . . ?
N1 C1 C2 N5 -150.51(11) . . . . ?
N4 C1 N1 N2 0.54(12) . . . . ?
C2 C1 N1 N2 -175.63(9) . . . . ?
N4 C1 N1 N9 -179.27(11) . . . . ?
C2 C1 N1 N9 4.57(19) . . . . ?
C1 N1 N2 N3 -0.92(12) . . . . ?
N9 N1 N2 N3 178.92(10) . . . . ?
N1 N2 N3 N4 0.96(13) . . . . ?
N1 C1 N4 N3 0.04(12) . . . . ?
C2 C1 N4 N3 176.11(10) . . . . ?
N2 N3 N4 C1 -0.63(13) . . . . ?
N8 C2 N5 N6 0.34(12) . . . . ?
C1 C2 N5 N6 -176.05(10) . . . . ?
N8 C2 N5 N10 -179.81(12) . . . . ?
C1 C2 N5 N10 3.80(19) . . . . ?
C2 N5 N6 N7 -0.69(12) . . . . ?
N10 N5 N6 N7 179.44(10) . . . . ?
N5 N6 N7 N8 0.79(13) . . . . ?
N5 C2 N8 N7 0.13(12) . . . . ?
C1 C2 N8 N7 176.47(10) . . . . ?
N6 N7 N8 C2 -0.58(13) . . . . ?

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
N10 H10B N8 0.864(19) 2.552(19) 3.2050(16) 133.1(14) 1_655 yes
N10 H10B N4 0.864(19) 2.634(18) 3.2070(15) 124.9(14) . yes
N10 H10A N9 0.903(19) 2.302(19) 3.1629(16) 159.3(15) 4_665 yes
N9 H9B N10 0.871(18) 2.581(18) 3.2909(16) 139.2(14) 2_645 yes
N9 H9B N7 0.871(18) 2.423(18) 3.1081(15) 135.8(14) 2_545 yes
N9 H9A N8 0.911(18) 2.597(17) 3.1828(15) 122.8(13) . yes
N9 H9A N4 0.911(18) 2.492(18) 3.1653(15) 131.0(14) 1_455 yes

_refine_diff_density_max         0.280
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.053



