Table 3. SDPD of DFQ, structural models A–D: (a) final results of the global optimization, (b) automatic Rietveld refinements, models with Z′ = 0.5 refined in subgroups with Z′ = 1 or in P1, (c) DFT-D geometry optimizations, energies given relative to the lowest energy of all calculations, and (d) user-controlled Rietveld refinements with molecular geometry restraints derived from DFT-D.

For more details see Tables S2, S3, S4 and S5 in the supporting information. GoF stands for goodness of fit.

	Model	A	B	C	D
	Space group	P21/c	P21/c		P21/c
	Z	4	2	1	4
(a) FIDEL-GO global optimization (RE2)
	Rank	1	2	8	34
		0.9891	0.9875	0.9840	0.9819
	R wp (%)	18.69	20.02	22.55	29.88
	V/Z (Å3 mol−1)	358.87	358.92	369.82	356.38
(b) Automatic Rietveld refinement (AR) with TOPAS
	Rank	6	1	8	10
	R exp (%)	1.107	1.095	1.107	1.107
	R wp (%)	10.888	7.484	11.966	12.822
	R wp′ (%)	20.659	14.021	22.419	23.162
	GoF	9.832	6.833	10.808	11.580
	V/Z (Å3 mol−1)	358.23	355.25	367.71	353.94
(c) DFT-D geometry optimization (DO) with CASTEP
	Rank	1	2	4	3
Cell fixed	ΔE (kJ mol−1)	5.18	5.57	31.12	16.69
	V/Z (Å3 mol−1)	358.87	358.92	369.82	357.73
Cell optimized	ΔE (kJ mol−1)	0	0.54	24.56	13.89
	V/Z (Å3 mol−1)	336.7	337.2	346.4	344.8
(d) User-controlled Rietveld refinement (UR) with TOPAS
	Rank	1	2	4	3
	R exp (%)	1.276	1.280	1.280	1.276
	R wp (%)	5.160	6.759	9.946	8.569
	R wp′ (%)	9.018	12.249	17.679	14.796
	GoF	4.045	5.279	7.770	6.718
	V/Z (Å3 mol−1)	358.54	358.33	361.44	359.62
	a (Å)	13.696	14.217	3.885	14.335
	b (Å)	3.768	3.768	7.033	3.773
	c (Å)	28.789	13.704	14.101	27.374
	α (°)	90	90	102.71	90
	β (°)	105.16	102.50	86.08	103.69
	γ (°)	90	90	105.94	90