Important bond lengths and RMSDs for isolated-molecule and solid-state calculations from that of experiments.

	Experiment	Isolated-molecule	Solid-state
O1–C15	1.274	1.294	1.284
O2–C15	1.244	1.269	1.258
O3–C6	1.363	1.363	1.347
C5–C15	1.493	1.496	1.494
C5–C6	1.395	1.423	1.415
C6–C7	1.384	1.402	1.402
C7–C9	1.362	1.391	1.386
C9–C11	1.367	1.403	1.4
C11–C13	1.377	1.395	1.387
C13–C5	1.394	1.405	1.402
C16–N17	1.321	1.343	1.322
C16–N18	1.326	1.345	1.367
C16–N19	1.315	1.335	1.328
RMSE		0.0214	0.0195