Fig. 3. (a, top) Overlaid full-cell geometry-optimised crystal structures of SANYIP and SANYIP02 show minor differences apart from the position of the hydrogen atom of a hydroxyl group (this H atom is highlighted in magenta for SANYIP). Calculated ¹H MAS NMR spectra (a, bottom) show differences in the region around 15.5 ppm. In contrast (b) IPRPOL and IPRPOL03 have very similar calculated ¹H MAS NMR spectra, despite a different hydroxyl orientation (H atom for IPRPOL is indicated in magenta). (c) EDENEH and EDENEH02 are only expected to be distinguishable using ¹³C NMR data, despite significant differences in the positioning of two hydrogen atoms.