# 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-89
_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                   20.01200
_cell_length_b                   14.64800
_cell_length_c                   9.81800
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     2878.01
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H H 0.3070 0.4068 -0.2493
H H 0.2896 0.5331 -0.4158
H H 0.1752 0.5887 -0.4685
H H -0.0704 0.4794 -0.0156
H H -0.0164 0.3937 0.0519
H H -0.0664 0.1478 -0.0882
H H -0.1298 0.3686 0.1459
H H -0.1651 0.3702 -0.0185
H H 0.1723 0.2899 -0.0736
H H 0.2601 0.2943 -0.1071
H H -0.0886 0.4868 -0.3782
H H -0.0789 0.5556 -0.2296
H H -0.0493 0.5953 -0.3890
H H -0.0844 0.3902 -0.2275
C C 0.0121 0.4933 -0.3002
C C 0.0790 0.3836 -0.1705
C C 0.1368 0.4219 -0.2358
C C 0.2026 0.3883 -0.2072
C C 0.2570 0.4307 -0.2737
C C 0.2468 0.5014 -0.3657
C C 0.1830 0.5338 -0.3956
C C 0.1279 0.4946 -0.3299
C C -0.0427 0.3743 -0.1587
C C -0.0360 0.2706 -0.1713
C C -0.0595 0.4060 -0.0146
C C -0.1194 0.3530 0.0389
C C -0.1104 0.2515 0.0272
C C -0.0551 0.5346 -0.3255
N N 0.0649 0.5305 -0.3556
N N 0.0167 0.4183 -0.2152
N N -0.0694 0.2192 -0.0740
N N 0.2128 0.3184 -0.1195
O O 0.0792 0.3242 -0.0792
O O -0.0079 0.2334 -0.2674
O O -0.1409 0.1973 0.1022

#END
