| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| U | 0.5000 | 0.5000 | 0.5000 | 0.03209 (7) | |
| Cl1 | 1.08718 (12) | 0.15464 (16) | 0.42224 (11) | 0.0674 (3) | |
| Cl2 | 1.27581 (13) | −0.08470 (15) | 0.60993 (14) | 0.0711 (3) | |
| Cl3 | 1.23459 (15) | 0.1967 (2) | 0.6270 (2) | 0.0834 (4) | |
| P1 | 0.74992 (8) | 0.19775 (8) | 0.75384 (8) | 0.03262 (14) | |
| O1 | 0.6348 (3) | 0.2904 (3) | 0.6531 (3) | 0.0474 (6) | |
| O2 | 1.0554 (3) | −0.0118 (4) | 0.8039 (3) | 0.0613 (9) | |
| O3 | 0.5489 (3) | 0.6026 (4) | 0.5826 (3) | 0.0526 (6) | |
| O4 | 0.6361 (3) | 0.5934 (3) | 0.2862 (3) | 0.0520 (7) | |
| O5 | 0.7579 (3) | 0.4078 (4) | 0.4326 (3) | 0.0588 (8) | |
| O6 | 0.8601 (4) | 0.4932 (4) | 0.2460 (4) | 0.0688 (10) | |
| N1 | 0.8984 (3) | 0.1713 (3) | 0.6561 (3) | 0.0373 (5) | |
| H1 | 0.8905 | 0.2245 | 0.5738 | 0.045* | |
| N3 | 0.7074 (3) | 0.0571 (3) | 0.8365 (3) | 0.0420 (6) | |
| N4 | 0.7559 (3) | 0.4981 (4) | 0.3181 (3) | 0.0432 (6) | |
| C1 | 1.0286 (3) | 0.0743 (4) | 0.6952 (3) | 0.0383 (6) | |
| C2 | 1.1511 (4) | 0.0847 (4) | 0.5899 (4) | 0.0445 (7) | |
| N2 | 0.7919 (3) | 0.2608 (4) | 0.8625 (4) | 0.0450 (6) | |
| C3A | 0.6874 (16) | 0.2992 (18) | 0.9673 (15) | 0.056 (4) | 0.58 |
| H3A1 | 0.7145 | 0.2300 | 1.0549 | 0.067* | 0.58 |
| H3A2 | 0.5915 | 0.3050 | 0.9453 | 0.067* | 0.58 |
| C4A | 0.6950 (10) | 0.4427 (12) | 0.9649 (15) | 0.072 (3) | 0.58 |
| H4A1 | 0.6628 | 0.4628 | 1.0494 | 0.086* | 0.58 |
| H4A2 | 0.6384 | 0.5183 | 0.8917 | 0.086* | 0.58 |
| C5A | 0.8571 (12) | 0.4237 (17) | 0.9427 (18) | 0.084 (4) | 0.58 |
| H5A1 | 0.8771 | 0.5144 | 0.9155 | 0.101* | 0.58 |
| H5A2 | 0.9129 | 0.3609 | 1.0223 | 0.101* | 0.58 |
| C6A | 0.884 (2) | 0.355 (2) | 0.828 (2) | 0.066 (6) | 0.58 |
| H6A1 | 0.8564 | 0.4270 | 0.7415 | 0.079* | 0.58 |
| H6A2 | 0.9840 | 0.3007 | 0.8241 | 0.079* | 0.58 |
| C3B | 0.692 (3) | 0.282 (3) | 0.974 (2) | 0.075 (7) | 0.42 |
| H3B1 | 0.5935 | 0.3271 | 0.9419 | 0.090* | 0.42 |
| H3B2 | 0.6979 | 0.1919 | 1.0426 | 0.090* | 0.42 |
| C4B | 0.743 (2) | 0.377 (2) | 1.0253 (19) | 0.096 (5) | 0.42 |
| H4B1 | 0.8132 | 0.3208 | 1.0961 | 0.115* | 0.42 |
| H4B2 | 0.6634 | 0.4393 | 1.0611 | 0.115* | 0.42 |
| C5B | 0.810 (3) | 0.4639 (19) | 0.904 (3) | 0.096 (6) | 0.42 |
| H5B1 | 0.7379 | 0.5434 | 0.8473 | 0.116* | 0.42 |
| H5B2 | 0.8789 | 0.4995 | 0.9322 | 0.116* | 0.42 |
| C6B | 0.885 (3) | 0.352 (3) | 0.831 (3) | 0.072 (8) | 0.42 |
| H6B1 | 0.8895 | 0.3961 | 0.7349 | 0.086* | 0.42 |
| H6B2 | 0.9811 | 0.2988 | 0.8655 | 0.086* | 0.42 |
| C7 | 0.6093 (4) | 0.0065 (5) | 0.7792 (4) | 0.0497 (8) | |
| H7A | 0.6362 | 0.0058 | 0.6875 | 0.060* | |
| H7B | 0.5109 | 0.0666 | 0.7797 | 0.060* | |
| C8 | 0.6270 (8) | −0.1427 (7) | 0.8705 (8) | 0.0852 (18) | |
| H8A | 0.5426 | −0.1457 | 0.9265 | 0.102* | |
| H8B | 0.6408 | −0.2085 | 0.8180 | 0.102* | |
| C9 | 0.7537 (12) | −0.1812 (7) | 0.9542 (8) | 0.109 (3) | |
| H9A | 0.8378 | −0.2340 | 0.9145 | 0.131* | |
| H9B | 0.7402 | −0.2411 | 1.0435 | 0.131* | |
| C10 | 0.7735 (5) | −0.0494 (5) | 0.9627 (4) | 0.0582 (10) | |
| H10A | 0.8744 | −0.0588 | 0.9669 | 0.070* | |
| H10B | 0.7250 | −0.0240 | 1.0409 | 0.070* |