# 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-34
_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                   5.34900
_cell_length_b                   25.02000
_cell_length_c                   9.89200
_cell_angle_alpha                90.00000
_cell_angle_beta                 86.94000
_cell_angle_gamma                90.00000
_cell_volume                     1321.98
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H H -0.1356 -0.1715 -0.1170
H H 0.1686 -0.1312 0.0300
H H 0.5069 -0.1871 0.1261
H H 0.7886 -0.3995 -0.2677
H H 0.4696 -0.3903 -0.3042
H H 0.0738 -0.5115 -0.1262
H H 0.6276 -0.4707 -0.4243
H H 0.7338 -0.4983 -0.2737
H H -0.0853 -0.3082 -0.2428
H H -0.2303 -0.2464 -0.2681
H H 0.7049 -0.3962 0.1985
H H 0.9183 -0.3937 0.0550
H H 0.9166 -0.3419 0.1751
H H 0.6847 -0.4318 -0.0466
C C 0.6084 -0.3380 0.0512
C C 0.2615 -0.3371 -0.0987
C C 0.2276 -0.2816 -0.0654
C C 0.0348 -0.2498 -0.1215
C C 0.0165 -0.1957 -0.0813
C C 0.1871 -0.1734 0.0036
C C 0.3759 -0.2039 0.0575
C C 0.3935 -0.2582 0.0258
C C 0.5266 -0.4163 -0.1009
C C 0.3092 -0.4536 -0.0614
C C 0.5997 -0.4161 -0.2529
C C 0.5903 -0.4720 -0.3142
C C 0.3443 -0.4994 -0.2836
C C 0.7968 -0.3695 0.1227
N N 0.5714 -0.2885 0.0873
N N 0.4719 -0.3624 -0.0473
N N 0.2314 -0.4893 -0.1554
N N -0.1248 -0.2706 -0.2094
O O 0.1220 -0.3649 -0.1690
O O 0.2132 -0.4538 0.0558
O O 0.2440 -0.5311 -0.3587

#END
