To examine the decomposition of magnetic interactions via small geometric changes, the M -O -M angles were altered in 1 • increments within a ±5 • range around the BS-DFT minimum, while the M -O -M -N dihedrals were scanned in 5 • increments across a ±30 • range. At every scan point, single-point BS-DFT and CASSCF calculations were executed to determine the J coupling constants and characterize the magnetically active orbitals. For the BS-DFT calculations, the Yamaguchi, Ruiz et al., and Noodleman projection methods were applied to extract J coupling values.