Table 8. NSPs Given for Atoms in the [4Fe–4S] Cluster, Its Coordinating Thiolates, and HMBPP from Two Representative Valence Isomers of the RO^HP^–E^H(η²-ring) State When the [4Fe–4S] Cluster Reduced by One Electron Compared with the NSPs from the Same Valence Isomers in the RO^HP^–E^H(ROH) State When the [4Fe–4S] Cluster Is Oxidized.

	ROHP–EH
	αββα			βααβ
	ox (ROH)	red (η2-ring)	ΔNSPa	ox (ROH)	red (η2-ring)	ΔNSPa
FE1	3.205	3.173	–0.032	–3.206	–2.879	0.327
FE2	–3.175	–3.000	0.175	3.174	3.204	0.030
FE3	–3.197	–2.880	0.317	3.195	3.328	0.132
FE4	3.222	3.297	0.075	–3.222	–3.194	0.029
sum	0.055	0.590	0.535	–0.059	0.459	0.519
S1	–0.013	0.050	0.062	0.014	0.218	0.204
S2	0.086	0.160	0.074	–0.085	–0.036	0.049
S3	0.101	0.220	0.119	–0.101	–0.022	0.079
S4	–0.037	0.014	0.052	0.038	0.048	0.009
sum	0.137	0.443	0.306	–0.133	0.208	0.341
C12	–0.233	–0.119	0.114	0.233	0.187	–0.046
C96	0.207	0.143	–0.064	–0.207	–0.145	0.062
C197	–0.185	–0.092	0.093	0.185	0.137	–0.048
sum	–0.211	–0.068	0.143	0.212	0.179	–0.033
total cluster	–0.019	0.965	0.984	0.019	0.846	0.827
OC4	0.013	0.006	–0.007	–0.013	0.003	0.015
C3	0.002	0.011	0.008	–0.002	0.055	0.058
C2	0.000	0.001	0.001	0.000	0.109	0.109
total HMBPP	0.019	0.020	0.001	–0.019	0.155	0.174
cluster + HMBPP	–0.001	0.985	0.985	0.000	1.000	1.001

^aThe difference in NSP (ΔNSP) between the oxidized and 1e^– reduced atoms is indicated.