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Main optimized geometry structure parameters of 1–8.
| 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | |
|---|---|---|---|---|---|---|---|---|
| Bond lengths (Å) | ||||||||
| N7-N8 | 7.508 | 7.564 | 6.106 | 6.172 | ||||
| S7-S8 | 6.520 | 6.578 | 5.175 | 5.394 | ||||
| Bond angles (°) | ||||||||
| C4-C5-C6 | 125.5 | 125.6 | 129.2 | 129.7 | 119.8 | 120.8 | 123.2 | 123.4 |
| C9-C10-C11 | 128.5 | 129.3 | 133.1 | 133.5 | 122.6 | 123.4 | 129.8 | 130.6 |
| Dihedral angles (°) | ||||||||
| S1-C4-C5-C6 | 0.0 | 0.2 | 1.2 | 1.9 | 20.6 | 21.2 | 65.3 | 71.5 |
| N7-C9-C10-C11 | 0.0 | 0.0 | 16.1 | 17.1 | ||||
| S7-C9-C10-C11 | 0.0 | 0.0 | 1.5 | 3.6 | ||||
