and MDAnalysis software. Hydrogen bonds were defined by utilising a 3 Å cutoff for the distance between donor and acceptor and a 135 • cutoff for the donor-H-acceptor angle. The cation-π interactions were calculated using a threshold of 6 Å for the distance between the cation and the centre of the aromatic ring, while the angle between the normal to the ring and the direction joining the centre of the ring and the cation was set to smaller than 45