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Calculation of ligand geometries,
| bridging angle, ° | N-Li-N, ° | ||||
|---|---|---|---|---|---|
| ligand (n) | MM2 | MM2, coplanar N’s | PM3 free ligand | PM3 Li•complex | PM3 Li•complex |
| 12kc (3) | 108.7 | 108.8 | 111.6 | 112.7 | 89.0 |
| 12lc (4) | 113.0 | 116.0 | 108.3 | 110.0 | 89.8 |
| 12mc (5) | 107.7 | 114.6 | 106.9 | 111.8 | 86.9 |
| 12nc (6) | 104.5 | 104.5 | 108.2 | 106.8 | 90.7 |
| 12ac (Me2C) | 107.2 | 107.4 | 108.7 | 109.7 | 88.7 |
