Characterising the behaviour of disordered guest solvent is often challenging. Bragg scattering is disrupted by dy-namic disorder, and solvent molecules commonly appear in diffraction-derived structures as ill-defined volumes of electron density. NMR provides an alternative, and often more direct route to characterising disordered materials , including identifying and studying the behaviour of solvent molecules in a host crystal structure. Deuterium ( 2 H) NMR is particularly useful, since it is straightforward and inexpensive to introduce 2 H isotopic labels using deuterated solvents, and the 2 H NMR parameters and spectra are affected by dynamic processes on a broad range of timescales. Dynamics on a similar rate to the width of H NMR spectra (10-100s kHz) results in changes to the 2 H NMR spectrum lineshape, which can potentially distinguish between alternative motional models, while spinlattice (T1) relaxation times are sensitive for faster dynamics (on the order of the 2 H NMR frequency, typically 100s MHz). The NMR data cannot, however, be directly "inverted" to obtain the molecular motions involved. Relaxation data is particularly difficult to interpret, and even apparently distinctive changes in H spectral lineshape can lead to over-simplified models of the molecular behaviour (as discussed below). Hence, it is desirable to use computational chemistry methods to predict molecular behaviour and to link theory and experiment without needing to postulate motional models. H NMR data is analysed using distinct models relevant for 10s kHz and 10s MHz dynamics for lineshape and relaxation data respectively. Particularly when the motion is complex, reconciling these pictures can be difficult or impossible. Here we directly predict of lineshapes and relaxation data from the MD trajectories, avoiding the troublesome "dissection" of the classical approach. (b) Cartoon representation of the resulting physical picture. Since the voids occupied by the solvent molecules have inversion symmetry, and the overall dynamics of the solvent mirrors this symmetry. In both cases, the motion has a strong librational character, but a complementary PCA-like analysis also identifies distinct "macrostates" that reflect the local symmetry of the solvent sites.