# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_VESTA_phase_1
_database_code_depnum_ccdc_archive 'CCDC 2540565'
loop_
_audit_author_name
_audit_author_address
'Wencai Yi'
;School of Physics and Physical Engineering, Qufu Normal University
China
;
_audit_update_record             
;
2026-03-24 deposited with the CCDC.	2026-05-29 downloaded from the CCDC.
;

_chemical_name_common            'C  N  O                               '
_cell_length_a                   4.225855
_cell_length_b                   5.177480
_cell_length_c                   6.988978
_cell_angle_alpha                67.190079
_cell_angle_beta                 74.764221
_cell_angle_gamma                90.252800
_cell_volume                     135.026433
_space_group_name_H-M_alt        'P 1'
_space_group_IT_number           1

loop_
_space_group_symop_operation_xyz
'x, y, z'

loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
C1 1.0 0.330161 0.444318 0.516426 Uiso ? C
C2 1.0 0.045219 0.118161 0.185268 Uiso ? C
C3 1.0 0.515874 0.258280 0.858764 Uiso ? C
C4 1.0 0.019880 0.498721 0.845358 Uiso ? C
C5 1.0 0.269538 0.892249 0.651802 Uiso ? C
C6 1.0 0.810629 0.179110 0.521685 Uiso ? C
C7 1.0 0.537361 0.873852 0.184179 Uiso ? C
N1 1.0 0.610620 0.359008 0.607099 Uiso ? N
N2 1.0 0.122579 0.166435 0.580496 Uiso ? N
N3 1.0 0.157665 0.628216 0.617088 Uiso ? N
N4 1.0 0.167383 0.261546 0.950118 Uiso ? N
O1 1.0 0.317066 0.034106 0.263727 Uiso ? O
O2 1.0 0.104675 0.742840 0.874347 Uiso ? O
O3 1.0 0.585194 0.974581 0.958254 Uiso ? O
O4 1.0 0.411226 0.586054 0.284711 Uiso ? O
O5 1.0 0.828164 0.874632 0.242774 Uiso ? O
O6 1.0 0.676431 0.439795 0.917732 Uiso ? O
O7 1.0 0.615473 0.915347 0.605285 Uiso ? O
O8 1.0 0.892622 0.294179 0.284630 Uiso ? O
