Table 1. Selected Structural Parameters for S = 4 Ground State of DH Complex.

Fei (Fej) site(s)	Fei⋯Fej (Å)		FeiSFejb (°)		Fei⋯Sic (Å)		Si⋯Sjc (Å)		Fei-S f (Å)		Fei-Ci (Å)
	X-ray a	DFT	X-ray a	DFT	X-ray a	DFT	X-ray	DFT	X-ray	DFT	X-ray	DFT
i = 4, j < 4 d	2.732 e	2.631	72.09	70.53	4.06	4.15	3.804	3.951	2.312	2.242	2.07	1.93
i < j < 4 d	2.633	2.552	68.411	64.522	3.894	3.822	3.683	3.631	2.341	2.367	2.121	2.051

^aFrom ref. 4.

^bAverage over two bridges.

^cSulfide S_i is diagonal to Fe_i.

^dAverage over three equivalent irons.

^eSubscript gives standard deviation in the least significant decimal(s).

^fAverage over bound sulfurs.