Table S3.
The calculated and measured bond angle values of the title compound.
| Bond angle | B3LYP | Exp. |
|---|---|---|
| C18—O3—C19 | 117.9116 | 117.61 (15) |
| C5—N2—C8 | 117.3559 | 117.57 (14) |
| C5—N2—C12 | 116.3752 | 117.31 (13) |
| C8—N2—C12 | 112.0595 | 111.20 (13) |
| C7—N3—C13 | 123.512 | 123.96 (15) |
| O2—N1—O1 | 124.406 | 122.87 (18) |
| O2—N1—C2 | 117.6418 | 118.15 (19) |
| O1—N1—C2 | 117.9521 | 118.96 (16) |
| N3—C7—C6 | 120.3003 | 119.71 (15) |
| N3—C7—H7 | 123.2613 | 120.1 |
| C6—C7—H7 | 116.3552 | 120.1 |
| C1—C6—C5 | 119.3966 | 119.37 (16) |
| C1—C6—C7 | 118.9256 | 117.49 (15) |
| C5—C6—C7 | 121.5157 | 122.78 (15) |
| N2—C5—C4 | 121.3611 | 120.96 (16) |
| N2—C5—C6 | 120.0819 | 120.74 (15) |
| C4—C5—C6 | 118.5476 | 118.25 (17) |
| C14—C13—C18 | 118.0087 | 117.35 (16) |
| C14—C13—N3 | 115.9861 | 115.56 (15) |
| C18—C13—N3 | 125.8697 | 127.02 (15) |
| C15—C14—C13 | 122.0243 | 122.75 (17) |
| C15—C14—H14 | 121.0932 | 118.6 |
| C13—C14—H14 | 116.8814 | 118.6 |
| C3—C2—C1 | 121.3513 | 121.30 (17) |
| C3—C2—N1 | 119.1791 | 119.95 (17) |
| C1—C2—N1 | 119.4628 | 118.71 (17) |
| O3—C18—C17 | 123.0735 | 123.13 (16) |
| O3—C18—C13 | 117.1253 | 116.91 (15) |
| C17—C18—C13 | 119.7842 | 119.93 (17) |
| N2—C12—C11 | 111.0694 | 110.75 (14) |
| N2—C12—H12A | 109.4321 | 109.5 |
| C11—C12—H12A | 109.5931 | 109.5 |
| N2—C12—H12B | 109.1818 | 109.5 |
| C11—C12—H12B | 110.2807 | 109.5 |
| H12A—C12—H12B | 107.1988 | 108.1 |
| C2—C1—C6 | 120.2402 | 120.23 (17) |
| C2—C1—H1 | 120.6299 | 119.9 |
| C6—C1—H1 | 119.0941 | 119.9 |
| C3—C4—C5 | 121.5246 | 121.42 (18) |
| C3—C4—H4 | 118.6577 | 119.3 |
| C5—C4—H4 | 119.7861 | 119.3 |
| C4—C3—C2 | 118.8524 | 119.43 (17) |
| C4—C3—H3A | 121.5638 | 120.3 |
| C2—C3—H3A | 119.5709 | 120.3 |
| C16—C17—C18 | 120.6792 | 120.48 (18) |
| C16—C17—H17 | 119.2051 | 119.8 |
| C18—C17—H17 | 120.113 | 119.8 |
| N2—C8—C9 | 110.5135 | 110.87 (16) |
| N2—C8—H8A | 108.377 | 109.5 |
| C9—C8—H8A | 109.9995 | 109.5 |
| N2—C8—H8B | 111.3825 | 109.5 |
| C9—C8—H8B | 109.0347 | 109.5 |
| H8A—C8—H8B | 107.4803 | 108.1 |
| C12—C11—C10 | 111.2726 | 110.75 (17) |
| C12—C11—H11A | 108.8787 | 109.5 |
| C10—C11—H11A | 110.5794 | 109.5 |
| C12—C11—H11B | 108.756 | 109.5 |
| C10—C11—H11B | 109.8197 | 109.5 |
| H11A—C11—H11B | 107.4352 | 108.1 |
| C16—C15—C14 | 119.259 | 118.63 (18) |
| C16—C15—H15 | 120.6244 | 120.7 |
| C14—C15—H15 | 120.1082 | 120.7 |
| C15—C16—C17 | 120.185 | 120.83 (18) |
| C15—C16—H16 | 120.5368 | 119.6 |
| C17—C16—H16 | 119.2749 | 119.6 |
| C8—C9—C10 | 111.096 | 111.76 (15) |
| C8—C9—H9A | 108.7378 | 109.3 |
| C10—C9—H9A | 109.829 | 109.3 |
| C8—C9—H9B | 108.9651 | 109.3 |
| C10—C9—H9B | 110.8098 | 109.3 |
| H9A—C9—H9B | 107.3022 | 107.9 |
| C9—C10—C11 | 110.1514 | 109.04 (16) |
| C9—C10—H10A | 110.6369 | 109.9 |
| C11—C10—H10A | 110.646 | 109.9 |
| C9—C10—H10B | 109.3121 | 109.9 |
| C11—C10—H10B | 109.3268 | 109.9 |
| H10A—C10—H10B | 106.691 | 108.3 |
| O3—C19—H19A | 111.7356 | 109.5 |
| O3—C19—H19B | 111.4225 | 109.5 |
| H19A—C19—H19B | 109.1408 | 109.5 |
| O3—C19—H19C | 106.0313 | 109.5 |
| H19A—C19—H19C | 108.9719 | 109.5 |
| H19B—C19—H19C | 109.457 | 109.5 |