Optimization: inputs and outputs. Computations were performed using Firefly 8.0 (Alex Granovsky http://classic.chem.msu.su/gran/firefly/index.html)
Excel table and coordinates in .xyz format are available at dx.doi.org/10.6084/m9.figshare.2073322
Funding
This work has been financed by FEDER through Programa Operacional Factores de Competitividade—COMPETE and by Portuguese funds through FCT—Fundação para a Ciência e a Tecnologia under project PTDC/QUI-QUI/111288/2009