TABLE 3.

¹³C NMR chemical shifts calculated with DU8+^a

Position	Wu et al 13C δ, ppm13	3 δ, ppm	Δ(3-reported), ppm	4 δ, ppm	Δ(4-reported), ppm	5 δ, ppm	Δ(5-reported), ppm	6 δ, ppm	Δ(6-reported), ppm
1	156.7	156.0	−0.7	157.7	1.0	155.8	−0.9	157.6	0.9
2	130.6	131.6	1.0	131.9	1.3	131.6	1.0	131.9	1.3
3	75.6	75.6	0.0	76.2	0.6	75.6	0.0	76.2	0.6
4	36.3	37.1	0.8	35.8	−0.5	37.0	0.7	35.7	−0.6
5	45.8	48.8	3.0	46.8	1.0	48.8	3.0	46.6	0.8
6	31.0	31.7	0.7	31.4	0.4	31.8	0.8	31.4	0.4
7	175.2	174.5	−0.7	174.4	−0.8	174.5	−0.7	174.5	−0.7
8	124.3	124.9	0.6	124.8	0.5	125.0	0.7	124.8	0.5
9	158.1	158.3	0.2	159.4	1.3	158.4	0.3	159.5	1.4
10	84.1	85.2	1.1	86.1	2.0	85.0	0.9	85.9	1.8
11	28.0	28.5	0.5	28.6	0.6	28.5	0.5	28.6	0.6
12	30.3	30.3	0.0	30.2	−0.1	30.3	0.0	30.3	0.0
13	37.7	37.8	0.1	37.9	0.2	37.9	0.2	37.8	0.1
14	157.2	157.8	0.6	157.6	0.4	157.7	0.5	157.4	0.2
15	111.2	111.8	0.6	111.7	0.5	111.8	0.6	111.9	0.7
16	165.2	165.2	0.0	165.1	−0.1	165.2	0.0	165.1	−0.1
17	80.9	82.0	1.1	81.9	1.0	81.8	0.9	81.9	1.0
18	15.8	16.1	0.3	16.1	0.3	16.2	0.4	16.1	0.3
19	28.5	28.2	−0.3	28.5	0.0	28.0	−0.5	28.3	−0.2
20	119.8	121.0	1.2	120.8	1.0	120.9	1.1	120.7	0.9
21	141.4	141.4	0.0	141.2	−0.2	141.2	−0.2	141.3	−0.1
22	110.0	109.8	−0.2	109.7	−0.3	109.7	−0.3	109.7	−0.3
23	143.3	142.4	−0.9	142.3	−1.0	142.3	−1.0	142.3	−1.0
28	23.5	24.2	0.7	23.2	−0.3	24.1	0.6	23.2	−0.3
29	21.4	13.8	−7.6	20.9	−0.5	13.7	−7.7	20.7	−0.7
30	133.9	132.6	−1.3	134.0	0.1	132.8	−1.1	133.8	−0.1
MAE			0.9		0.6		0.9		0.6
RMSD			1.7		0.8		1.7		0.7
Max			7.6		2.0		7.7		1.8

^aChemical shifts with an absolute deviation greater than 3.0 ppm are colored in red.