Structural parameters obtained from the DFT calculations and single crystal XRD studies. All the bond distances are in Å and bond angles are in degree.

Parameter	DFT	XRD
NH⋯F	1.909	1.887
N–H	1.011	0.857
N⋯F	2.732	1.991
<N–H⋯F	136.27	138.84
<C–F⋯H	101.32	99.89
O⋯H	2.154	2.226
<C O⋯H	121.31	103.01