The experimental and predicted densities at 120 K are in reasonably good agreement (3-5% deviation from Table ). The deviations could result from several factors, including experimental uncertainties in the exact temperature of the crystal in the SCXRD measurements, the nonstoichiometry of the solvent loading, and the use of the GAFF force field at low temperature (noting that GAFF is parametrised at higher temperatures where atoms sit at slightly different average positions in their potential wells). We argue below that the reproduction of the experimental NMR data provides a more direct measure of the effectiveness of the force field performance.