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Optimized geometries by density functional theory of reduced CuM and CuH sites, based on spectroscopic studies. A. Reduced CuM site. B. Reduced CuH site. . C. Oxidized CuM site. D. Oxidized CuH site. Relevant bond lengths (Å) are indicated. Color codes: Cu, green; N, blue; C, gray; O, red; S, yellow; H, light blue. (Reprinted with permission from Ref. 539. Copyright 2004 American Chemical Society.)
