Table 1. Shortest Atom–Atom Intramolecular Distances between Redox-Active Sites^a.

distance	Re126WWCuII	Re126WFCuIIb	Re126FWCuII	Re124W122CuIIh
Re–W124	6.9	7.6
dmp–W124	3.5c	3.7d
W124–W122	3.9e
Re–W122	11.4		11.1	6.3
dmp–W122	7.8		7.1	3.4
Cu–W122	10.7	15.7f	10.7	10.8
Cu–dmp	20.6	19.9	20.2	16.0g
Cu–Re	22.9	22.7	23.3	19.4
angle (deg)
dmp–W124	67.7			20.8i
W124–W122	78.7

^aOnly aromatic C and N atoms, as well as Re and Cu, are considered. Values averaged over the molecules comprising the unit cell.

^bTwo molecules with different Re/W122-indole orientations are present. The listed distances are pertinent to the molecule with closer contacts.

^cAn additional close contact (3.9 Å) exists between the W124 indole ring and C(CH₃-dmp).

^dClosest distance between the indole ring and C(CH₃-dmp) = 3.5 Å.

^eThe distances in the four molecules comprising the asymmetric unit are in the range 3.6–4.1 Å.

^fCu–W124 distance.

^gClosest distance between Cu and C(CH₃-dmp) = 15.3 Å.

^hPDB ID: 2I7O; see Figure S1.

ⁱdmp-W122.