“…From Table S3 of Supplementary material we can see that the positions of binding have discernible effects on the stability and geometrical structure of the complexes. Comparing the computed results of the parent complexes 2, 3, 4, 5, 6 with the experimental data (see Table 1), we find that the computed coordination bond lengths (Ru-N) are shorter than the corresponding experimental value by 1-3%, the largest differences being found for the metal-arene carbon distances [50]. Computed coordinated bond angles are wider by 2% than those found experimentally.…”