# 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-41
_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                   15.84900
_cell_length_b                   5.46900
_cell_length_c                   8.22700
_cell_angle_alpha                106.80700
_cell_angle_beta                 99.26000
_cell_angle_gamma                97.35500
_cell_volume                     662.148
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H H -0.1465 0.1104 -0.3559
H H -0.0192 -0.0988 -0.3169
H H -0.0047 -0.3603 -0.1106
H H -0.3817 -0.7806 0.0791
H H -0.4204 -0.5193 0.0212
H H -0.4281 0.0235 0.4755
H H -0.5327 -0.7234 0.1447
H H -0.4530 -0.7139 0.3245
H H -0.3286 0.0490 -0.1439
H H -0.2857 0.1744 -0.2946
H H -0.1546 -0.4303 0.4471
H H -0.1944 -0.7440 0.2961
H H -0.0837 -0.5959 0.3267
H H -0.2903 -0.4908 0.3443
C C -0.1697 -0.4400 0.1799
C C -0.2664 -0.2162 0.0369
C C -0.2011 -0.1795 -0.0608
C C -0.2094 -0.0320 -0.1792
C C -0.1420 -0.0068 -0.2691
C C -0.0705 -0.1263 -0.2463
C C -0.0615 -0.2715 -0.1327
C C -0.1256 -0.2924 -0.0364
C C -0.3170 -0.4022 0.2477
C C -0.3361 -0.1452 0.3548
C C -0.3987 -0.5894 0.1298
C C -0.4708 -0.6123 0.2300
C C -0.4872 -0.3561 0.3353
C C -0.1502 -0.5599 0.3200
N N -0.1117 -0.4144 0.0883
N N -0.2487 -0.3553 0.1539
N N -0.4188 -0.1493 0.3911
N N -0.2787 0.0871 -0.2014
O O -0.3371 -0.1334 0.0274
O O -0.2816 0.0561 0.4191
O O -0.5580 -0.3260 0.3776

#END
