# 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-54
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   14.35100
_cell_length_b                   5.77700
_cell_length_c                   15.96200
_cell_angle_alpha                90.00000
_cell_angle_beta                 84.60400
_cell_angle_gamma                90.00000
_cell_volume                     1317.48
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H H 0.2976 0.2492 -0.3014
H H 0.4375 0.0085 -0.3488
H H 0.4757 -0.3420 -0.2716
H H 0.1414 -0.8046 -0.0041
H H 0.0751 -0.5477 -0.0133
H H 0.0815 -0.1952 0.2043
H H -0.0054 -0.7990 0.0980
H H 0.1002 -0.8286 0.1463
H H 0.1288 0.0816 -0.1270
H H 0.1528 0.2840 -0.2079
H H 0.3967 -0.6897 0.0465
H H 0.3161 -0.8774 0.0036
H H 0.4287 -0.8300 -0.0512
H H 0.2476 -0.6084 0.0820
C C 0.3377 -0.5481 -0.0620
C C 0.2198 -0.2504 -0.0770
C C 0.2752 -0.1784 -0.1522
C C 0.2509 0.0212 -0.1991
C C 0.3117 0.0880 -0.2692
C C 0.3901 -0.0449 -0.2949
C C 0.4133 -0.2425 -0.2516
C C 0.3577 -0.3064 -0.1785
C C 0.2020 -0.5011 0.0463
C C 0.1775 -0.2960 0.1050
C C 0.1172 -0.6458 0.0282
C C 0.0596 -0.7103 0.1096
C C 0.0350 -0.5065 0.1649
C C 0.3709 -0.7479 -0.0127
N N 0.3856 -0.4925 -0.1323
N N 0.2573 -0.4294 -0.0310
N N 0.0962 -0.3224 0.1592
N N 0.1730 0.1464 -0.1746
O O 0.1425 -0.1653 -0.0488
O O 0.2271 -0.1246 0.1103
O O -0.0361 -0.4967 0.2157

#END
