Table S2.
The calculated and measured bond length values of the title compound.
| Bond length | B3LYP | Exp. |
|---|---|---|
| O3—C18 | 1.3713 | 1.382 (2) |
| O3—C19 | 1.4213 | 1.429 (2) |
| N2—C5 | 1.4083 | 1.406 (2) |
| N2—C8 | 1.4673 | 1.473 (2) |
| N2—C12 | 1.4783 | 1.479 (2) |
| N3—C7 | 1.2824 | 1.277 (2) |
| N3—C13 | 1.4006 | 1.418 (2) |
| O1—N1 | 1.2316 | 1.235 (2) |
| N1—O2 | 1.2337 | 1.230 (2) |
| N1—C2 | 1.4647 | 1.465 (2) |
| C7—C6 | 1.4747 | 1.480 (2) |
| C7—H7 | 1.0908 | 0.9300 |
| C6—C1 | 1.3989 | 1.396 (2) |
| C6—C5 | 1.425 | 1.427 (2) |
| C5—C4 | 1.4108 | 1.412 (2) |
| C13—C14 | 1.4032 | 1.404 (2) |
| C13—C18 | 1.4214 | 1.414 (2) |
| C14—C15 | 1.3919 | 1.380 (3) |
| C14—H14 | 1.0851 | 0.9300 |
| C2—C3 | 1.3954 | 1.384 (3) |
| C2—C1 | 1.3876 | 1.385 (2) |
| C18—C17 | 1.3983 | 1.390 (3) |
| C12—C11 | 1.5304 | 1.517 (3) |
| C12—H12A | 1.1055 | 0.9700 |
| C12—H12B | 1.0908 | 0.9700 |
| C1—H1 | 1.0823 | 0.9300 |
| C4—C3 | 1.3868 | 1.378 (3) |
| C4—H4 | 1.0828 | 0.9300 |
| C3—H3A | 1.0827 | 0.9300 |
| C17—C16 | 1.3965 | 1.389 (3) |
| C17—H17 | 1.0832 | 0.9300 |
| C8—C9 | 1.532 | 1.517 (3) |
| C8—H8A | 1.0834 | 0.9700 |
| C8—H8B | 1.1062 | 0.9700 |
| C11—C10 | 1.5337 | 1.529 (3) |
| C11—H11A | 1.0966 | 0.9700 |
| C11—H11B | 1.0968 | 0.9700 |
| C15—C16 | 1.3928 | 1.379 (3) |
| C15—H15 | 1.0852 | 0.9300 |
| C16—H16 | 1.0858 | 0.9300 |
| C9—C10 | 1.5329 | 1.521 (3) |
| C9—H9A | 1.0968 | 0.9700 |
| C9—H9B | 1.096 | 0.9700 |
| C10—H10A | 1.0956 | 0.9700 |
| C10—H10B | 1.0991 | 0.9700 |
| C19—H19A | 1.0972 | 0.9600 |
| C19—H19B | 1.0966 | 0.9600 |