First, crystal structures are generated with the tailor-made force field by a Monte Carlo parallel tempering algorithm (step 1). Promising candidates are subjected to a dispersion-corrected density-functional t
Empirical absorption correction using spherical harmonics, was performed in SCALE3 ABSPACK scaling algorithm within the CrysAlisPro package. Data were merged in XPREP, and structure solution of the three forms were based on dual-space recycling in the SHELXD-2013/2 program (SHELX History: Sheldrick...