Table A1.
Bond lengths and torsion angles in 1.
| Bond Lengths [Å] | Torsion Angles [°] |
|---|---|
| S1A O2A 1.424(2) | O2A S1A O1A 120.34(14) |
| S1A O1A 1.428(2) | O2A S1A N1A 103.73(14) |
| S1A N1A 1.691(3) | O1A S1A N1A 108.47(14) |
| S1A C1A 1.757(3) | O2A S1A C1A 109.51(16) |
| N1A C14A 1.379(4) | O1A S1A C1A 108.95(16) |
| N1A C2A 1.456(4) | N1A S1A C1A 104.64(15) |
| C2A C7A 1.364(4) | C14A N1A C2A 121.7(3) |
| C2A C3A 1.399(4) | C14A N1A S1A 119.7(2) |
| O3A C3A 1.373(4) | C2A N1A S1A 118.3(2) |
| O3A C8A 1.411(4) | C7A C2A C3A 121.0(3) |
| C3A C4A 1.377(4) | C7A C2A N1A 120.8(3) |
| O4A N5A 1.238(3) | C3A C2A N1A 118.2(3) |
| C4A C5A 1.377(4) | C3A O3A C8A 118.5(2) |
| O5A N5A 1.218(3) | O3A C3A C4A 124.3(3) |
| N5A C5A 1.483(4) | O3A C3A C2A 116.1(3) |
| C5A C6A 1.381(4) | C4A C3A C2A 119.6(3) |
| O6A C14A 1.359(4) | C5A C4A C3A 118.1(3) |
| O6A C15A 1.410(4) | O5A N5A O4A 124.1(3) |
| C6A C7A 1.392(4) | O5A N5A C5A 118.3(3) |
| O7A C14A 1.194(4) | O4A N5A C5A 117.6(3) |
| C8A C9A 1.365(5) | C4A C5A C6A 123.6(3) |
| C8A C13A 1.384(5) | C4A C5A N5A 116.8(3) |
| C9A C10A 1.391(5) | C6A C5A N5A 119.5(3) |
| C10A C11A 1.389(6) | C14A O6A C15A 117.2(2) |
| C11A C12A 1.372(6) | C5A C6A C7A 117.2(3) |
| C12A C13A 1.369(5) | C2A C7A C6A 120.5(3) |
| C15A C16A 1.373(4) | C9A C8A C13A 122.0(3) |
| C15A C20A 1.382(4) | C9A C8A O3A 121.5(3) |
| C16A C17A 1.397(4) | C13A C8A O3A 116.4(3) |
| C17A C18A 1.377(4) | C8A C9A C10A 119.0(4) |
| O18A N18A 1.233(3) | C11A C10A C9A 119.4(4) |
| N18A O19A 1.229(3) | C12A C11A C10A 120.3(4) |
| N18A C18A 1.459(4) | C13A C12A C11A 120.7(4) |
| C18A C19A 1.395(4) | C12A C13A C8A 118.6(4) |
| C19A C20A 1.390(4) | O7A C14A O6A 125.6(3) |
| S1 O2 1.424(2) | O7A C14A N1A 126.0(3) |
| S1 O1 1.427(2) | O6A C14A N1A 108.4(3) |
| S1 N1 1.687(3) | C16A C15A C20A 123.1(3) |
| S1 C1 1.748(4) | C16A C15A O6A 118.0(3) |
| N1 C14 1.393(4) | C20A C15A O6A 118.7(3) |
| N1 C2 1.448(4) | C15A C16A C17A 118.7(3) |
| C2 C7 1.378(4) | C18A C17A C16A 118.1(3) |
| C2 C3 1.394(4) | O19A N18A O18A 123.7(3) |
| O3 C3 1.368(4) | O19A N18A C18A 118.3(3) |
| O3 C8 1.412(4) | O18A N18A C18A 118.0(3) |
| C3 C4 1.384(4) | C17A C18A C19A 123.6(3) |
| C4 C5 1.380(5) | C17A C18A N18A 118.6(3) |
| O4 N5 1.231(4) | C19A C18A N18A 117.8(3) |
| O5 N5 1.224(3) | C20A C19A C18A 117.5(3) |
| N5 C5 1.480(4) | C15A C20A C19A 119.0(3) |
| C5 C6 1.385(4) | O2 S1 O1 119.91(14) |
| O6 C14 1.364(4) | O2 S1 N1 103.87(14) |
| O6 C15 1.409(4) | O1 S1 N1 108.49(13) |
| C6 C7 1.391(4) | O2 S1 C1 109.37(17) |
| O7 C14 1.189(4) | O1 S1 C1 108.88(16) |
| C8 C9 1.375(5) | N1 S1 C1 105.29(15) |
| C8 C13 1.380(5) | C14 N1 C2 122.4(3) |
| C9 C10 1.381(5) | C14 N1 S1 117.9(2) |
| C10 C11 1.379(5) | C2 N1 S1 118.8(2) |
| C11 C12 1.369(5) | C7 C2 C3 121.0(3) |
| C12 C13 1.375(5) | C7 C2 N1 120.3(3) |
| C15 C20 1.369(4) | C3 C2 N1 118.6(3) |
| C15 C16 1.387(4) | C3 O3 C8 117.8(2) |
| C16 C17 1.388(5) | O3 C3 C4 123.9(3) |
| C17 C18 1.385(4) | O3 C3 C2 116.0(3) |
| O18 N18 1.228(4) | C4 C3 C2 120.1(3) |
| N18 O19 1.233(3) | C5 C4 C3 117.3(3) |
| N18 C18 1.468(4) | O5 N5 O4 123.8(3) |
| C18 C19 1.381(4) | O5 N5 C5 118.5(3) |
| C19 C20 1.384(5) | O4 N5 C5 117.8(3) |
| Cl1 C100 1.737(4) | C4 C5 C6 124.2(3) |
| Cl2 C100 1.765(4) | C4 C5 N5 116.6(3) |
| Cl3 C100 1.754(4) | C6 C5 N5 119.1(3) |
| C14 O6 C15 115.5(2) | |
| C5 C6 C7 117.2(3) | |
| C2 C7 C6 120.1(3) | |
| C9 C8 C13 121.8(3) | |
| C9 C8 O3 121.0(3) | |
| C13 C8 O3 117.2(3) | |
| C8 C9 C10 118.6(3) | |
| C11 C10 C9 120.2(4) | |
| C12 C11 C10 120.1(3) | |
| C11 C12 C13 120.8(3) | |
| C12 C13 C8 118.5(3) | |
| O7 C14 O6 126.0(3) | |
| O7 C14 N1 125.6(3) | |
| O6 C14 N1 108.4(3) | |
| C20 C15 C16 122.7(3) | |
| C20 C15 O6 119.5(3) | |
| C16 C15 O6 117.8(3) | |
| C15 C16 C17 118.5(3) | |
| C18 C17 C16 118.1(3) | |
| O18 N18 O19 123.8(3) | |
| O18 N18 C18 118.4(3) | |
| O19 N18 C18 117.8(3) | |
| C19 C18 C17 123.2(3) | |
| C19 C18 N18 119.0(3) | |
| C17 C18 N18 117.7(3) | |
| C18 C19 C20 117.9(3) | |
| C15 C20 C19 119.4(3) | |
| Cl1 C100 Cl3 111.1(2) | |
| Cl1 C100 Cl2 110.9(2) | |
| Cl3 C100 Cl2 110.6(2) |