| S1A—C8A | 1.6988 (10) | O1B—C2B | 1.3668 (12) |
| O1A—C2A | 1.3794 (11) | O1B—H1OB | 0.820 (17) |
| O1A—H1OA | 0.814 (17) | O2B—C3B | 1.3633 (12) |
| O2A—C3A | 1.3593 (12) | O2B—C9B | 1.4324 (12) |
| O2A—C9A | 1.4322 (13) | N1B—C7B | 1.2836 (13) |
| N1A—C7A | 1.2857 (12) | N1B—N2B | 1.3824 (11) |
| N1A—N2A | 1.3794 (12) | N2B—C8B | 1.3373 (13) |
| N2A—C8A | 1.3486 (12) | N2B—H2NB | 0.841 (17) |
| N2A—H2NA | 0.928 (17) | N3B—C8B | 1.3292 (13) |
| N3A—C8A | 1.3219 (13) | N3B—H3NC | 0.832 (17) |
| N3A—H3NA | 0.847 (16) | N3B—H3ND | 0.875 (16) |
| N3A—H3NB | 0.864 (15) | C1B—C2B | 1.3816 (13) |
| C1A—C2A | 1.3776 (13) | C1B—C6B | 1.4016 (14) |
| C1A—C6A | 1.4028 (13) | C1B—H1BA | 0.9300 |
| C1A—H1AA | 0.9300 | C2B—C3B | 1.4037 (13) |
| C2A—C3A | 1.3993 (14) | C3B—C4B | 1.3905 (14) |
| C3A—C4A | 1.3912 (13) | C4B—C5B | 1.3888 (13) |
| C4A—C5A | 1.3890 (14) | C4B—H4BA | 0.9300 |
| C4A—H4AA | 0.9300 | C5B—C6B | 1.3966 (13) |
| C5A—C6A | 1.3977 (14) | C5B—H5BA | 0.9300 |
| C5A—H5AA | 0.9300 | C6B—C7B | 1.4547 (13) |
| C6A—C7A | 1.4550 (13) | C7B—H7BA | 0.9300 |
| C7A—H7AA | 0.9300 | C9B—H9BA | 0.9600 |
| C9A—H9AA | 0.9600 | C9B—H9BB | 0.9600 |
| C9A—H9AB | 0.9600 | C9B—H9BC | 0.9600 |
| C9A—H9AC | 0.9600 | O1W—H2W1 | 0.8600 |
| S1B—C8B | 1.7090 (10) | O1W—H1W1 | 0.8531 |
| C2A—O1A—H1OA | 109.5 (12) | C3B—O2B—C9B | 115.87 (8) |
| C3A—O2A—C9A | 117.44 (8) | C7B—N1B—N2B | 114.34 (8) |
| C7A—N1A—N2A | 115.51 (8) | C8B—N2B—N1B | 120.11 (8) |
| C8A—N2A—N1A | 118.54 (8) | C8B—N2B—H2NB | 119.9 (11) |
| C8A—N2A—H2NA | 123.0 (10) | N1B—N2B—H2NB | 119.9 (11) |
| N1A—N2A—H2NA | 118.2 (10) | C8B—N3B—H3NC | 118.1 (11) |
| C8A—N3A—H3NA | 120.0 (10) | C8B—N3B—H3ND | 118.5 (10) |
| C8A—N3A—H3NB | 122.4 (10) | H3NC—N3B—H3ND | 122.8 (15) |
| H3NA—N3A—H3NB | 117.6 (14) | C2B—C1B—C6B | 120.65 (9) |
| C2A—C1A—C6A | 119.93 (9) | C2B—C1B—H1BA | 119.7 |
| C2A—C1A—H1AA | 120.0 | C6B—C1B—H1BA | 119.7 |
| C6A—C1A—H1AA | 120.0 | O1B—C2B—C1B | 118.58 (9) |
| C1A—C2A—O1A | 119.54 (9) | O1B—C2B—C3B | 121.76 (9) |
| C1A—C2A—C3A | 120.63 (9) | C1B—C2B—C3B | 119.67 (9) |
| O1A—C2A—C3A | 119.82 (8) | O2B—C3B—C4B | 125.42 (9) |
| O2A—C3A—C4A | 126.57 (9) | O2B—C3B—C2B | 114.74 (9) |
| O2A—C3A—C2A | 113.56 (8) | C4B—C3B—C2B | 119.84 (9) |
| C4A—C3A—C2A | 119.86 (9) | C5B—C4B—C3B | 120.41 (9) |
| C5A—C4A—C3A | 119.55 (9) | C5B—C4B—H4BA | 119.8 |
| C5A—C4A—H4AA | 120.2 | C3B—C4B—H4BA | 119.8 |
| C3A—C4A—H4AA | 120.2 | C4B—C5B—C6B | 120.01 (9) |
| C4A—C5A—C6A | 120.79 (9) | C4B—C5B—H5BA | 120.0 |
| C4A—C5A—H5AA | 119.6 | C6B—C5B—H5BA | 120.0 |
| C6A—C5A—H5AA | 119.6 | C5B—C6B—C1B | 119.39 (9) |
| C5A—C6A—C1A | 119.24 (9) | C5B—C6B—C7B | 122.48 (9) |
| C5A—C6A—C7A | 122.91 (8) | C1B—C6B—C7B | 118.13 (9) |
| C1A—C6A—C7A | 117.85 (9) | N1B—C7B—C6B | 121.82 (9) |
| N1A—C7A—C6A | 121.12 (9) | N1B—C7B—H7BA | 119.1 |
| N1A—C7A—H7AA | 119.4 | C6B—C7B—H7BA | 119.1 |
| C6A—C7A—H7AA | 119.4 | N3B—C8B—N2B | 118.02 (9) |
| N3A—C8A—N2A | 117.23 (9) | N3B—C8B—S1B | 123.94 (8) |
| N3A—C8A—S1A | 123.10 (7) | N2B—C8B—S1B | 118.01 (7) |
| N2A—C8A—S1A | 119.64 (7) | O2B—C9B—H9BA | 109.5 |
| O2A—C9A—H9AA | 109.5 | O2B—C9B—H9BB | 109.5 |
| O2A—C9A—H9AB | 109.5 | H9BA—C9B—H9BB | 109.5 |
| H9AA—C9A—H9AB | 109.5 | O2B—C9B—H9BC | 109.5 |
| O2A—C9A—H9AC | 109.5 | H9BA—C9B—H9BC | 109.5 |
| H9AA—C9A—H9AC | 109.5 | H9BB—C9B—H9BC | 109.5 |
| H9AB—C9A—H9AC | 109.5 | H2W1—O1W—H1W1 | 109.0 |
| C2B—O1B—H1OB | 109.3 (12) | ||
| C7A—N1A—N2A—C8A | 176.03 (9) | C7B—N1B—N2B—C8B | −175.36 (9) |
| C6A—C1A—C2A—O1A | −179.88 (9) | C6B—C1B—C2B—O1B | 177.67 (9) |
| C6A—C1A—C2A—C3A | 0.19 (15) | C6B—C1B—C2B—C3B | −1.69 (15) |
| C9A—O2A—C3A—C4A | −3.53 (16) | C9B—O2B—C3B—C4B | −1.14 (14) |
| C9A—O2A—C3A—C2A | 177.37 (9) | C9B—O2B—C3B—C2B | 178.05 (9) |
| C1A—C2A—C3A—O2A | 179.06 (9) | O1B—C2B—C3B—O2B | 1.74 (14) |
| O1A—C2A—C3A—O2A | −0.87 (14) | C1B—C2B—C3B—O2B | −178.92 (9) |
| C1A—C2A—C3A—C4A | −0.10 (15) | O1B—C2B—C3B—C4B | −179.02 (9) |
| O1A—C2A—C3A—C4A | 179.97 (9) | C1B—C2B—C3B—C4B | 0.33 (15) |
| O2A—C3A—C4A—C5A | −178.74 (10) | O2B—C3B—C4B—C5B | 179.85 (9) |
| C2A—C3A—C4A—C5A | 0.30 (15) | C2B—C3B—C4B—C5B | 0.69 (15) |
| C3A—C4A—C5A—C6A | −0.61 (15) | C3B—C4B—C5B—C6B | −0.35 (15) |
| C4A—C5A—C6A—C1A | 0.70 (15) | C4B—C5B—C6B—C1B | −1.00 (15) |
| C4A—C5A—C6A—C7A | −179.96 (10) | C4B—C5B—C6B—C7B | 178.61 (9) |
| C2A—C1A—C6A—C5A | −0.49 (15) | C2B—C1B—C6B—C5B | 2.03 (15) |
| C2A—C1A—C6A—C7A | −179.86 (9) | C2B—C1B—C6B—C7B | −177.59 (9) |
| N2A—N1A—C7A—C6A | 179.81 (9) | N2B—N1B—C7B—C6B | −178.82 (9) |
| C5A—C6A—C7A—N1A | 3.67 (16) | C5B—C6B—C7B—N1B | −3.38 (15) |
| C1A—C6A—C7A—N1A | −176.98 (9) | C1B—C6B—C7B—N1B | 176.23 (9) |
| N1A—N2A—C8A—N3A | 0.26 (14) | N1B—N2B—C8B—N3B | 0.04 (14) |
| N1A—N2A—C8A—S1A | 178.63 (7) | N1B—N2B—C8B—S1B | −178.29 (7) |