1. Department of Chemistry, University of Toronto, Toronto, Ontario, M5S 3H6, Canada
2. School of Biological and Chemical Sciences, Queen Mary University of London, London, E1 4NS, UK
3. Department of Chemical Informatics University of Szeged, Szeged, H-6725, Hungary
4. College of Chemistry, Beijing Normal University, Beijing, 100875, China
5. ISIS Facility, STFC Rutherford Appleton Laboratory, Chilton, Didcot, Oxon OX11 0QX, UK