Table 1. EPI bond distances obtained through x-ray diffraction (Experimental) and DFT results (Calculated).

	Experimental (Å)	Calculated (Å)	Difference (Experimental -Calculated) (Å)
O1–C9	1.419 (3)	1.429	−0.010
O1–H1	0.82	0.963	−0.143
C1–N1	1.314 (3)	1.312	0.002
C1–N2	1.341 (3)	1.364	−0.023
C1–H1A	0.93	1.080	−0.150
N1–C3	1.379 (3)	1.379	0.000
C3–C2	1.359 (3)	1.374	−0.015
C3–C4	1.481 (3)	1.496	−0.015
N2–C2	1.369 (3)	1.381	−0.012
N2–C16	1.452 (3)	1.453	−0.001
–	1.511 (3)	1.520	−0.009
C9–C8	1.536 (3)	1.543	−0.007
C9–H9	0.98	1.098	−0.118
C5–C4	1.531 (3)	1.546	−0.015
C5–C6	1.532 (3)	1.539	−0.007
C5–C8	1.537 (3)	1.539	−0.002
C5–H5	0.98	1.090	−0.110
C2–H2	0.93	1.078	−0.148
C10–C11	1.383 (3)	1.396	−0.013
C10–C15	1.390 (3)	1.398	−0.008
C4–H4A	0.97	1.095	−0.125
C4–H4B	0.970	1.095	−0.125
C8–C7	1.515 (3)	1.533	−0.018
C8–H8	0.980	1.092	−0.112
O3–C7	1.345 (3)	1.353	−0.008
O3–C6	1.446 (3)	1.448	−0.002
C16–H16A	0.960	1.092	−0.132
C16–H16B	0.960	1.089	−0.129
C16–H16C	0.960	1.092	−0.132
O2–C7	1.207 (3)	1.199	0.008
C11–C12	1.381 (3)	1.394	−0.013
C11–H11	0.930	1.083	−0.153
C15–C14	1.382 (3)	1.392	−0.010
C15–H15	0.930	1.086	−0.156
C6–H6A	0.970	1.090	−0.120
C6–H6B	0.970	1.090	−0.120
C13–C12	1.371 (4)	1.392	−0.021
C13–C14	1.376 (4)	1.394	−0.018
C13–H13	0.930	1.084	−0.154
C12–H12	0.930	1.084	−0.154
C14–H14	0.930	1.085	−0.155

Atom labels accordingly to Figure 4.