Initial clustering within each conformer was performed within each individual spacegroup. Initially, all structures within a lattice energy window of 1.0 kJ / mol and within a density window of ±0.05 g cm -3 from the reference structure were compared. This was performed for all unique structures. The initial clustering of the data was performed using powder x-ray diffraction patterns generated by platon (wavelength 0.7 Å and a two-theta range of 20°) using a constrained dynamic time-warping algorithm (with a constraint that the offset between patterns < 10 lots of 0.02 two-theta) to compare pairs of structures. Structures were considered a match when the Euclidean distance between the powder patterns (normalized by area) was < 10.0 (units?). This was followed by clustering structures within 1.0 kJ / mol and ±0.01 g cm -3 with the COMPACK algorithm using 30 molecule molecular clusters, a distance tolerance of 40 % and a maximum value of the RMSD30 of 0.4 Å. A final clustering across space groups was performed using the constrained dynamic time-warping algorithm powder XRD analysis using a lattice energy window of 1.0 kJ / mol and with a density window of ±0.01 g cm . No clustering was performed between conformers.