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


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
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#
# 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-40
_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                   5.53900
_cell_length_b                   9.52800
_cell_length_c                   12.88000
_cell_angle_alpha                85.32000
_cell_angle_beta                 83.78800
_cell_angle_gamma                78.29200
_cell_volume                     660.456
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H H -0.8890 -0.9253 -0.2948
H H -0.5327 -0.9856 -0.4242
H H -0.2514 -0.8108 -0.4802
H H -0.1749 -0.4003 -0.1092
H H -0.4702 -0.4379 -0.0610
H H -0.9574 -0.0545 -0.0914
H H -0.3590 -0.2783 0.0590
H H -0.2781 -0.1612 -0.0459
H H -1.0058 -0.6089 -0.1431
H H -1.1033 -0.7687 -0.1648
H H -0.2710 -0.2315 -0.4106
H H -0.0257 -0.3247 -0.3394
H H -0.0483 -0.3739 -0.4677
H H -0.3485 -0.2303 -0.2418
C C -0.3115 -0.4445 -0.3547
C C -0.6476 -0.5025 -0.2306
C C -0.6346 -0.6277 -0.2875
C C -0.8033 -0.7237 -0.2608
C C -0.7621 -0.8512 -0.3133
C C -0.5615 -0.8832 -0.3881
C C -0.4023 -0.7882 -0.4187
C C -0.4411 -0.6582 -0.3698
C C -0.4724 -0.2973 -0.1998
C C -0.7264 -0.1983 -0.1890
C C -0.3721 -0.3538 -0.0950
C C -0.4042 -0.2353 -0.0195
C C -0.6575 -0.1429 -0.0108
C C -0.1556 -0.3378 -0.3949
N N -0.2913 -0.5610 -0.4036
N N -0.4766 -0.4150 -0.2657
N N -0.7901 -0.1273 -0.0964
N N -0.9992 -0.6933 -0.1874
O O -0.7950 -0.4678 -0.1510
O O -0.8656 -0.1719 -0.2589
O O -0.7470 -0.0784 0.0692

#END
