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Catalytic cycle for formation of Fe(II) synthon at auxiliary cluster. The total spin is indicated for each species; additional properties are listed in Table S1. The resting state of the catalyst is shown at the top (1). The catalytic cycle involves three ligand substitutions in the coordination sphere of the dangler Fe and the reduction of two COOH• species to CO. The 5-methylimidazole (5-MIm) species models the histidine residue in the protein.
