# 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-3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 1/2-x,1/2+y,z
7 x,1/2-y,1/2+z
8 1/2+x,y,1/2-z
_cell_length_a                   14.04600
_cell_length_b                   14.98100
_cell_length_c                   13.57900
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     2857.34
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H H -0.2702 0.3963 -0.5833
H H -0.3341 0.5362 -0.5128
H H -0.2440 0.6196 -0.3837
H H 0.2271 0.4827 -0.2956
H H 0.1827 0.3999 -0.3767
H H 0.1178 0.1793 -0.2133
H H 0.3381 0.3481 -0.3060
H H 0.2939 0.3653 -0.1860
H H -0.0415 0.3003 -0.5171
H H -0.1340 0.3022 -0.6042
H H 0.0283 0.5438 -0.1079
H H 0.1112 0.5932 -0.1910
H H 0.0004 0.6463 -0.1677
H H 0.1183 0.4436 -0.1690
C C -0.0103 0.5325 -0.2606
C C -0.0102 0.4038 -0.3714
C C -0.0933 0.4419 -0.4173
C C -0.1423 0.3965 -0.4955
C C -0.2313 0.4313 -0.5256
C C -0.2664 0.5100 -0.4857
C C -0.2166 0.5577 -0.4141
C C -0.1307 0.5228 -0.3786
C C 0.1076 0.4087 -0.2392
C C 0.0775 0.3138 -0.2097
C C 0.1991 0.4144 -0.2995
C C 0.2728 0.3482 -0.2619
C C 0.2343 0.2551 -0.2576
C C 0.0353 0.5815 -0.1771
N N -0.0847 0.5676 -0.3032
N N 0.0271 0.4516 -0.2899
N N 0.1423 0.2458 -0.2238
N N -0.1071 0.3218 -0.5379
O O 0.0285 0.3319 -0.3948
O O -0.0004 0.2999 -0.1713
O O 0.2817 0.1879 -0.2785

#END
