| x | y | z | Uiso*/Ueq | ||
| S1 | 0.48563 (8) | 0.37379 (7) | 0.18859 (4) | 0.02226 (18) | |
| O1 | 0.0046 (3) | 0.9832 (3) | 0.65011 (15) | 0.0430 (6) | |
| O2 | 0.0293 (3) | 0.7834 (3) | 0.74650 (13) | 0.0364 (5) | |
| N1 | 0.3673 (3) | 0.5040 (3) | 0.33704 (14) | 0.0184 (4) | |
| N2 | 0.3841 (3) | 0.2469 (3) | 0.34126 (15) | 0.0227 (5) | |
| N3 | 0.3212 (3) | 0.2888 (3) | 0.41922 (14) | 0.0227 (5) | |
| N4 | 0.0471 (3) | 0.8436 (3) | 0.67295 (14) | 0.0265 (5) | |
| C1 | 0.4131 (3) | 0.3742 (3) | 0.29010 (16) | 0.0192 (5) | |
| C2 | 0.3128 (3) | 0.4479 (3) | 0.41483 (16) | 0.0187 (5) | |
| C3 | 0.2506 (3) | 0.5522 (3) | 0.48290 (16) | 0.0186 (5) | |
| C4 | 0.2100 (3) | 0.4814 (3) | 0.56284 (16) | 0.0206 (5) | |
| H4A | 0.2269 | 0.3680 | 0.5738 | 0.025* | |
| C5 | 0.1450 (3) | 0.5774 (3) | 0.62606 (16) | 0.0218 (5) | |
| H5A | 0.1165 | 0.5310 | 0.6805 | 0.026* | |
| C6 | 0.1226 (3) | 0.7419 (3) | 0.60807 (16) | 0.0223 (5) | |
| C7 | 0.1638 (3) | 0.8162 (3) | 0.53043 (17) | 0.0235 (5) | |
| H7A | 0.1490 | 0.9301 | 0.5208 | 0.028* | |
| C8 | 0.2272 (3) | 0.7193 (3) | 0.46708 (16) | 0.0210 (5) | |
| H8A | 0.2548 | 0.7668 | 0.4127 | 0.025* | |
| H1N1 | 0.384 (4) | 0.601 (4) | 0.323 (2) | 0.026 (8)* | |
| H1N2 | 0.400 (4) | 0.154 (4) | 0.329 (2) | 0.033 (9)* |