Dihedral angles among the core and aromatic rings in the arm moiety.
| CPHAT/° | CBPHAT/° | TolHAT/° | ThiaHAT (A site)/° | ThiaHAT a (B site)/° | |
|---|---|---|---|---|---|
| Core-I | 23.5 | 25.5 | 25.6 | 28.2 | 28.2 |
| Core-II | — | — | — | 61.6 | 62.6 |
| Core-III | — | −16.0 | −19.1 | 80.4 | 41.7 |
| I and II | — | — | — | 37.4 | 38.5 |
| I–III | — | −26.7 | −15.1 | 55.5 | 65.6 |
| II and III | — | — | — | 18.8 | 76.6 |
Details are shown in Fig. S6.