Table 6. DCQ: FIDEL-GO screening of CSP results by fitting to the experimental data, showing the best structure of each crystal symmetry.

Space group	Z	Site symmetry	Screened		V/Z (Å3 mol−1)	a (Å)	b (Å)	c (Å)	α (°)	β (°)	γ (°)
P1	1	1	300	0.9193	389.91	3.801	6.514	16.135	94.92	91.16	101.39
P2/c	4	1	150	0.9173	468.30	7.348	3.976	64.427	90	95.60	90
	1		100	0.9161	391.19	3.818	6.515	16.115	94.92	90.63	101.48
	2	1	150	0.9003	385.30	6.825	7.458	16.520	100.02	95.98	109.11
P21/c	2		300	0.8889	366.41	16.488	3.538	12.895	90	103.05	90
P21	2	1	300	0.8573	393.18	3.843	31.760	6.514	90	98.51	90
P2/c	2		300	0.8460	374.82	16.241	6.360	7.327	90	97.88	90
Pbca	4		244	0.8176	274.20	5.049	6.729	32.284	90	90	90
P21/c	4	1	100	0.7907	357.38	16.963	6.471	13.204	90	99.48	90
P212121	4	1	146	0.7208	384.58	7.086	12.869	16.871	90	90	90
Pbca	8	1	100	0.7089	385.53	6.854	6.841	65.782	90	90	90