# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_findsym-STRUC-57
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   5.80000
_cell_length_b                   9.48900
_cell_length_c                   12.10600
_cell_angle_alpha                85.97100
_cell_angle_beta                 84.82600
_cell_angle_gamma                79.74100
_cell_volume                     651.946
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H H -0.4304 -0.8663 0.2243
H H -0.1017 -0.9501 0.0894
H H 0.2078 -0.7986 0.0306
H H 0.2368 -0.1266 0.3661
H H 0.3394 -0.3119 0.3632
H H -0.4438 -0.0251 0.4006
H H -0.0054 -0.3578 0.4948
H H 0.1403 -0.2351 0.5521
H H -0.4783 -0.5459 0.3782
H H -0.5990 -0.7004 0.3584
H H 0.2946 -0.2324 0.0577
H H 0.4760 -0.3010 0.1653
H H 0.5056 -0.3895 0.0378
H H 0.1097 -0.1681 0.2027
C C 0.2054 -0.4236 0.1430
C C -0.1281 -0.4547 0.2749
C C -0.1295 -0.5873 0.2245
C C -0.3067 -0.6731 0.2563
C C -0.2926 -0.8023 0.2040
C C -0.1068 -0.8478 0.1263
C C 0.0657 -0.7652 0.0934
C C 0.0514 -0.6325 0.1402
C C 0.0345 -0.2316 0.2714
C C -0.2177 -0.1523 0.2900
C C 0.1792 -0.2312 0.3709
C C 0.0404 -0.2497 0.4823
C C -0.1855 -0.1447 0.4906
C C 0.3803 -0.3321 0.0995
N N 0.2146 -0.5477 0.1021
N N 0.0383 -0.3733 0.2280
N N -0.2839 -0.0951 0.3935
N N -0.4873 -0.6312 0.3337
O O -0.2638 -0.4072 0.3563
O O -0.3507 -0.1260 0.2152
O O -0.2851 -0.1037 0.5813

#END
