1. Contribution from the Department of Chemistry, Center for Metals in Biocatalysis, and Supercomputer Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455, Institute of Chemical Research of Catalonia (ICIQ), Av. Països Catalans, 16. 43007 Tarragona, Spain, and Departament de Química, Universitat Autònoma de Barcelona, E-08193 Barcelona, Spain