Table 1. Root-mean-square (r.m.s.) differences in transformed displacement parameters for 1,2- and 1,3-bonded atoms for SHELXL IAM and XD multipole refinements of a hexapeptide.

	IAM1,2	IAM 1,2	XD 1,2	IAM1,3	IAM 1,3	XD 1,3
r.m.s. ΔUZZ (Å2)	0.00165	0.00034	0.00031	0.00188	0.00074	0.00076
r.m.s. ΔUXZ and ΔUYZ (Å2)	0.00258	0.00180	0.00183	0.00301	0.00242	0.00240
r.m.s. ΔUXY (Å2)	0.00406	0.00304	0.00304	0.00389	0.00386	0.00393
r.m.s. ΔUXX and ΔUYY (Å2)	0.00665	0.00605	0.00600	0.00788	0.00761	0.00767