Table 1. Fifteen low-energy predicted structures ranked with respect to the lattice energy.

Besides crystallographic details, the density and the lattice energies are given. The column ‘Crystal form’ gives the assignment of the structure to known polymorphs on the basis of available XRPD patterns; structures that are not assigned have powder patterns which show no resemblance with the experimental ones. The structures in bold were subsequently subjected to Rietveld refinement.

		Cell axes			Cell angles
No.	Space group	a (Å)	b (Å)	c (Å)	α (°)	β (°)	γ (°)	d (g cm−3)	Elattice (kcal mol−1)	Crystal form
1	P21/c	14.130	4.008	13.424	90	70.77	90	1.445	−53.098
2	P21/c	14.255	3.824	13.671	90	77.31	90	1.427	−52.930
3	P21/c	11.348	6.280	13.031	90	130.48	90	1.469	−51.986	−
4	P21/c	5.734	3.966	31.096	90	104.51	90	1.515	−51.522
5	P21/c	3.988	5.720	30.288	90	94.04	90	1.505	−51.352
6		28.184	4.933	4.977	90	81.94	90	1.514	−51.278	−
7	P21/c	5.019	4.891	28.088	90	94.05	90	1.508	−51.015	−
8		5.924	16.784	3.809	109.91	91.51	100.58	1.489	−50.634	α
9		15.767	3.874	5.813	89.67	95.71	97.23	1.480	−50.633	α
10		6.922	3.873	14.770	85.27	85.57	63.07	1.476	−50.563
11		6.271	3.935	15.019	80.49	73.91	81.94	1.484	−50.555
12		3.887	29.214	6.920	90	116.52	90	1.475	−50.451	α
13	P21/c	5.745	31.288	3.931	90	90.29	90	1.468	−50.440
14	P21	3.837	31.228	5.874	90	89.18	90	1.474	−50.373
15	P21/c	15.887	7.013	31.143	90	11.87	90	1.454	−49.773	−