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Structural representation of the six-coordinate [FeIII(S2Me2N3(Pr,Pr))(N3)] (1) and five-coordinate [FeIII(S2Me2N3(Pr,Pr))]1+ (2) model complexes investigated in this study. In addition, the chelating ligand structure and that of the active site an NO-bound form of nitrile hydratase are also shown for comparison (obtained from the Protein Data Bank 2AHJ). Protons have been removed for clarity.
