In contrast, the comparison between experimental 2 H NMR spectra and those predicted from MD trajectories in Figure is highly revealing. The overall qualitative agreement is excellent, showing both that the MD simulations have captured the solvent behavior, and that the calculation methodology introduced in Section 2.2 is appropriate. Note that, as discussed in Section 6 of the Supplementary Information, the rotation of sulfonamide groups is slow in comparison to solvent reorientation. Hence, we provide results that are an average of model A and B simulations, noting that the solvent dynamics are sufficiently similar in these idealised models for the overall trends to be validated. The comparison shows that the experimental spectrum of the ethanol solvate at 185 K contains a significant contribution from the "frozen limit" lineshape corresponding to static ethanol molecules. This behaviour was reproducible, and similar unexpected contributions from "frozen" guest molecules have been observed in other studies, and tentatively rationalised in terms of temperature gradients across the sample . At a very straightforward level, the MD allows this experimental feature to be factored out.