| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Pd1 | 0.0000 | 0.0000 | 0.0000 | 0.02988 (11) | |
| N1 | 0.1491 (3) | 0.08511 (16) | 0.1032 (4) | 0.0310 (6) | |
| N2 | −0.0576 (4) | 0.14664 (17) | 0.2356 (4) | 0.0365 (7) | |
| H2N | −0.0894 | 0.1943 | 0.2789 | 0.055* | |
| N3 | −0.1005 (3) | 0.00901 (17) | 0.2323 (4) | 0.0300 (6) | |
| C1 | 0.3025 (4) | 0.0847 (2) | 0.0763 (5) | 0.0377 (8) | |
| H1 | 0.3437 | 0.0388 | 0.0251 | 0.045* | |
| C2 | 0.4012 (5) | 0.1469 (2) | 0.1189 (6) | 0.0445 (10) | |
| H2 | 0.5082 | 0.1445 | 0.0973 | 0.053* | |
| C3 | 0.3411 (5) | 0.2138 (2) | 0.1947 (6) | 0.0456 (10) | |
| H3 | 0.4055 | 0.2590 | 0.2214 | 0.055* | |
| C4 | 0.1882 (5) | 0.2140 (2) | 0.2306 (5) | 0.0397 (9) | |
| H4 | 0.1461 | 0.2588 | 0.2852 | 0.048* | |
| C5 | 0.0942 (4) | 0.1478 (2) | 0.1864 (5) | 0.0339 (8) | |
| C6 | −0.1315 (4) | 0.0808 (2) | 0.2959 (5) | 0.0315 (7) | |
| C7 | −0.2348 (4) | 0.0899 (2) | 0.4275 (5) | 0.0410 (9) | |
| H7 | −0.2600 | 0.1412 | 0.4681 | 0.049* | |
| C8 | −0.2983 (5) | 0.0241 (3) | 0.4962 (5) | 0.0453 (10) | |
| H8 | −0.3703 | 0.0293 | 0.5832 | 0.054* | |
| C9 | −0.2576 (5) | −0.0503 (2) | 0.4390 (5) | 0.0429 (9) | |
| H9 | −0.2977 | −0.0966 | 0.4897 | 0.052* | |
| C10 | −0.1587 (4) | −0.0558 (2) | 0.3084 (5) | 0.0375 (8) | |
| H10 | −0.1299 | −0.1068 | 0.2697 | 0.045* | |
| N4 | 0.7615 (4) | 0.32688 (19) | 0.3476 (5) | 0.0396 (7) | |
| O1 | 0.7104 (4) | 0.39245 (17) | 0.3829 (4) | 0.0598 (9) | |
| O2 | 0.9002 (4) | 0.3157 (2) | 0.3252 (5) | 0.0657 (10) | |
| O3A | 0.683 (2) | 0.2662 (8) | 0.380 (8) | 0.078 (7) | 0.55 (10) |
| O3B | 0.6702 (18) | 0.278 (2) | 0.282 (10) | 0.073 (10) | 0.45 (10) |