Optimised structures and spin density distributions of the calculated triplet states and their most relevant bond lengths (in Å) compared with GS corresponding values, spin densities values (SD in a.u.) for Pt and Fe atoms and adiabatic energy gap (ΔE in eV) calculated respect to the GS. Orange colour identifies the atoms where unpaired electrons are localised.

		S 0	T a	T b	T c
Optimised structures
Spin density distributions
Bond length/Å	Pt–N1	2.104	2.098	2.544	2.112
	Pt–N2	2.097	2.104	2.584	2.105
	Pt–O1	2.079	2.081	2.085	2.588
	Pt–O2	2.011	2.012	2.023	2.280
Spin density SD	Pt	—	0	0.48	0.54
	Fe	—	1.96	1.22	1.28
Adiabatic energy gap ΔE/eV		0	0.85	0.48	1.84