Table 4.
Selected geometric parameters (Å, °) of compound 2a.
| Bond | Experimental | Calculated |
| Cl1A-C8A | 1.738 (4) | 1.7277 |
| Cl1B-C8B | 1.721 (14) | NC |
| Cl2A-C12A | 1.751 (6) | 1.7365 |
| Cl2B-C12B | 1.715 (14) | NC |
| O1-C1 | 1.204 (2) | 1.2278 |
| O2-C2 | 1.205 (2) | 1.2325 |
| O3-C3 | 1.212 (2) | 1.2276 |
| O4-N3 | 1.196 (3) | 1.2362 |
| O5-N3 | 1.215 (3) | 1.2378 |
| O1W-O1W i | 0.969 (19) | NC |
| O1W-O1W ii | 0.97 (2) | NC |
| N1-C1 | 1.378 (2) | 1.3855 |
| N1-C13 | 1.473 (3) | 1.4513 |
| N1-C2 | 1.382 (2) | 1.3724 |
| N2-C2 | 1.387 (3) | 1.3925 |
| N2-C14 | 1.463 (3) | 1.4515 |
| N2-C3 | 1.370 (2) | 1.3881 |
| N3-C6 | 1.500 (2) | 1.4962 |
| Atom Angle | Experimental | Calculated |
| O1W ii-O1W-O1W i | 60.0 (18) | NC |
| C1-N1-C2 | 124.36 (15) | 122.9525 |
| C2-N1-C13 | 117.61 (15) | 117.6313 |
| C1-N1-C13 | 117.39 (15) | 117.0595 |
| C2-N2-C3 | 124.74 (15) | 123.0628 |
| C3-N2-C14 | 117.62 (17) | 116.9594 |
| C2-N2-C14 | 117.50 (16) | 117.4505 |
| O4-N3-C6 | 121.03 (18) | 117.2445 |
| O4-N3-O5 | 123.45 (19) | 125.7819 |
| O5-N3-C6 | 115.53 (16) | 116.9697 |
| O1-C1-N1 | 121.69 (16) | 123.7575 |
| O1-C1-C4 | 121.91 (15) | 122.9936 |
| N1-C1-C4 | 116.24 (15) | 113.2488 |
| O2-C2-N2 | 120.68 (18) | 123.3871 |
| N1-C2-N2 | 117.42 (14) | 116.2983 |
| O2-C2-N1 | 121.9 (2) | 121.7454 |
| O3-C3-C4 | 121.55 (15) | 123.7560 |
| O3-C3-N2 | 121.13 (15) | 121.7802 |
| N2-C3-C4 | 117.24 (14) | 112.8565 |
| N3-C6-C5 | 112.43 (14) | 111.9825 |
| Cl1A-C8A-C7A | 119.7 (3) | 124.0885 |
| Cl1A-C8A-C9A | 117.4 (3) | 114.4806 |
| Cl1B-C8B-C9B | 116.7 (10) | NC |
| Cl1B-C8B-C7B | 121.7 (9) | NC |
| Cl2A-C12A-C7A | 120.8 (3) | 122.7008 |
| Cl2A-C12A-C11A | 114.7 (4) | 115.2511 |
| Cl2B-C12B-C7B | 122.5 (8) | NC |
| Cl2B-C12B-C11B | 114.4 (10) | NC |
Symmetry codes: (i) –x + y + 1, −x + 1, z; (ii) –y + 1, x − y, z. NC: Not calculated.