Table 6. Similarity index for H ADPs between HAR and MM data. Results for data without intensity cut-off.

	Structure	PT-2(Cl)	PT-8(Br)	PT-10(I)	PT-11(S-Ph)
	HAR/MM	3.84	11.79	15.35†	2.69
Harmonic	HAR/MM(freeXH)	3.51	n/a	n/a	2.65
Anharmonic (n = 3)	HAR/MM	3.66	12.80	24.06‡	2.72
	HAR/MM(freeXH)	3.31	n/a	n/a	2.65
Anharmonic (n = 3, 4)	HAR/MM	2.65	12.93	27.09‡	2.85
	HAR/MM(freeXH)	2.31	n/a	n/a	2.75

^†The analysis excludes H2, H3, H8 and H1 for HAR refinement of PT-10(I) due to the presence of zero-positive values.

^‡The analysis excludes H2, H3 and H8 for HAR refinement of PT-10(I) due to the presence of zero-positive values.