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Table S1. Average crystal, ab initio and empirical geometries for NIC+.  Bond lengths are givenin  and angles in given in degrees.
Table S2. NICH crystal, ab initio and empirical geometries.  Bond lengths in are given in  andangles are given in degrees.
Table S4Seeentries
Table S4 . Dihedral angles for the Diphosphate and Triphosphate crystal structures.
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