| x | y | z | Uiso*/Ueq | ||
| K1 | 0.5000 | 0.5000 | 0.26313 (7) | 0.0481 (5) | |
| K2 | 0.0000 | 0.5000 | 0.26268 (8) | 0.0536 (5) | |
| O1 | 0.2429 (10) | 0.6833 (3) | 0.28276 (9) | 0.0510 (8) | |
| O2 | 0.2513 (10) | 0.8993 (3) | 0.29658 (9) | 0.0618 (10) | |
| O3 | 0.2476 (15) | 1.1286 (3) | 0.37039 (10) | 0.0905 (16) | |
| O4 | 0.2389 (10) | 1.2557 (3) | 0.42935 (11) | 0.0723 (12) | |
| O5 | 0.2461 (12) | 0.3267 (3) | 0.30317 (11) | 0.0644 (10) | |
| N1 | 0.2755 (14) | 0.8784 (3) | 0.38382 (11) | 0.0630 (19) | |
| H2 | 0.3373 | 0.9320 | 0.3670 | 0.076* | |
| N2 | 0.2659 (10) | 0.8275 (3) | 0.46137 (11) | 0.0583 (14) | |
| H9 | 0.3224 | 0.8526 | 0.4858 | 0.070* | |
| N3 | 0.2516 (11) | 1.0441 (3) | 0.44244 (10) | 0.0490 (10) | |
| N4 | 0.2478 (12) | 1.1416 (3) | 0.41290 (11) | 0.0526 (10) | |
| C1 | 0.2419 (12) | 0.7820 (4) | 0.30906 (13) | 0.0433 (11) | |
| C2 | 0.2101 (7) | 0.7544 (4) | 0.36059 (14) | 0.0397 (12) | |
| H1 | 0.0794 | 0.7470 | 0.3657 | 0.048* | |
| C3 | 0.294 (2) | 0.6381 (6) | 0.37834 (19) | 0.118 (5) | |
| H4 | 0.4240 | 0.6514 | 0.3793 | 0.142* | |
| H3 | 0.2697 | 0.5645 | 0.3578 | 0.142* | |
| C4 | 0.2262 (15) | 0.6022 (4) | 0.42740 (17) | 0.069 (2) | |
| H5 | 0.1150 | 0.5526 | 0.4232 | 0.082* | |
| H6 | 0.3139 | 0.5404 | 0.4399 | 0.082* | |
| C5 | 0.1931 (9) | 0.6894 (5) | 0.46054 (17) | 0.0601 (19) | |
| H7 | 0.2319 | 0.6481 | 0.4891 | 0.072* | |
| H8 | 0.0624 | 0.6974 | 0.4624 | 0.072* | |
| C6 | 0.2498 (15) | 0.9152 (4) | 0.42687 (13) | 0.0475 (10) | |
| H10 | 0.288 (8) | 0.279 (5) | 0.3251 (13) | 0.07 (2)* | |
| H11 | 0.288 (14) | 0.287 (8) | 0.2790 (13) | 0.16 (5)* |