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Our whole quantum cluster model for state A of the DNC, built from the X-ray crystal structure 3S8G of ba3 CcO from Thermus thermophilus (Tt).16 For more visibility, some apolar or link H atoms are not shown on the picture. A full picture (Figure S1) with all the H atoms is given in the Supporting Information. A clearer view for both the central Fea33+−O2−•⋯CuB+ portion and the top cluster of the model are given in Figure 4.
