Table 12. 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 Is Oxidized and Reduced by One Electron.

	ROHP–EH
	αββα			βααβ
	ox (η2-ring)	red (η2-ring)	ΔNSPa	ox (η2-ring)	red (η2-ring)	ΔNSPa
FE1	3.146	3.173	0.028	–3.145	–2.879	0.266
FE2	–3.106	–3.000	0.105	3.104	3.204	0.100
FE3	–3.193	–2.880	0.313	3.190	3.328	0.137
FE4	3.198	3.297	0.099	–3.199	–3.194	0.005
sum	0.045	0.590	0.545	–0.049	0.459	0.509
S1	–0.006	0.050	0.055	0.008	0.218	0.210
S2	0.063	0.160	0.096	–0.062	–0.036	0.026
S3	0.102	0.220	0.118	–0.104	–0.022	0.082
S4	–0.029	0.014	0.043	0.030	0.048	0.017
sum	0.130	0.443	0.313	–0.127	0.208	0.335
C12	–0.239	–0.119	0.119	0.240	0.187	–0.053
C96	0.216	0.143	–0.073	–0.215	–0.145	0.070
C197	–0.181	–0.092	0.089	0.181	0.137	–0.045
sum	–0.204	–0.068	0.136	0.206	0.179	–0.027
total cluster	–0.029	0.965	0.994	0.029	0.846	0.816
OC4	0.007	0.006	–0.001	–0.007	0.003	0.009
C3	0.010	0.011	0.000	–0.011	0.055	0.066
C2	0.007	0.001	–0.006	–0.006	0.109	0.115
total HMBPP	0.026	0.020	–0.006	–0.025	0.155	0.180
cluster + HMBPP	–0.004	0.985	0.988	0.004	1.000	0.996

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