The numerical simulations were performed using a custom-built simulation package (40) written in MATLAB (MathWorks). Relaxation effect was incorporated in the program using relaxation superoperators in Liouville space (41). Relaxation times of T1e = 0.6 ms and T2e = 5 μs for the electron and of T1n = 13 s and T2n = 1 ms for both 1H nuclei were used in the simulations. We used ω1S/2π = 2 MHz, τ = 16 ms, and 100 different powder orientations chosen using the zero correlation window scheme in all simulations (42). Further details of the simulation package can be found in the Supplementary Materials and in our recently published work (40). We determined the effective electron-nuclei distance by computing reff = (N/2)1/6R〉 (Table 1), where 〈R〉 is the average electron-nuclei distances of the closest nuclei in the first shell considered for our simulation and N is the number of nuclei. Note that the factor 2 was included because two protons were considered in the numerical simulations. The values of 〈R〉 for the OX063 radical were determined from the DFT calculations (see the Supplementary Materials), and we used an intermediate value of 5.5 Å for the case of solvent protons (for d36-Finland), which were reported to be in the range of 4.8 to 5.8 Å away from the radical (31, 32, 43).

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