The ADPs of imidazolate hydrogens were analysed statistically for every method and basis set. Figure ) summarises the averaged ADP variations for each method and basis set combination. Similar to the trend observed with the refined C-H bond lengths, values of the ADP similarity index 27 S12 converged to zero between the two DFT methods, while HF method gave deviant S12 results, consistent with earlier studies of discrete molecular crystals. In conclusion, we have demonstrated that fragment-based HAR can be used to extract