| x | y | z | Uiso*/Ueq | ||
| O3 | 0.3138 (3) | 0.3939 (5) | 0.25476 (7) | 0.0243 (4) | |
| O4 | 0.6224 (3) | 0.5432 (6) | 0.30735 (7) | 0.0277 (4) | |
| O1 | 0.4407 (3) | 0.5831 (6) | 0.53444 (8) | 0.0294 (4) | |
| O2 | 0.7570 (4) | 0.7455 (6) | 0.50022 (7) | 0.0315 (5) | |
| N2 | 0.1012 (3) | 0.1876 (5) | 0.33842 (7) | 0.0188 (4) | |
| N1 | 0.9340 (3) | 1.2049 (5) | 0.74469 (7) | 0.0168 (3) | |
| N3 | 0.2855 (3) | 0.3515 (6) | 0.43916 (8) | 0.0216 (4) | |
| C8 | 0.4243 (4) | 0.4341 (6) | 0.29860 (8) | 0.0182 (4) | |
| C5 | 0.8626 (3) | 1.0835 (6) | 0.69173 (8) | 0.0158 (4) | |
| C9 | 0.3040 (4) | 0.3411 (6) | 0.34657 (8) | 0.0166 (4) | |
| C6 | 0.6482 (4) | 0.9450 (6) | 0.68152 (8) | 0.0183 (4) | |
| C1 | 0.6445 (4) | 0.7247 (6) | 0.53737 (9) | 0.0215 (4) | |
| C7 | 0.5784 (3) | 0.8259 (6) | 0.63124 (8) | 0.0186 (4) | |
| C2 | 0.7220 (4) | 0.8505 (6) | 0.59139 (8) | 0.0176 (4) | |
| C3 | 0.9376 (4) | 0.9931 (7) | 0.60225 (9) | 0.0200 (4) | |
| C12 | 0.3970 (4) | 0.4200 (6) | 0.39723 (8) | 0.0188 (4) | |
| C4 | 1.0095 (4) | 1.1100 (6) | 0.65252 (9) | 0.0187 (4) | |
| C10 | −0.0077 (4) | 0.1148 (6) | 0.38037 (9) | 0.0208 (4) | |
| C11 | 0.0822 (4) | 0.1982 (6) | 0.43081 (9) | 0.0210 (4) | |
| H7 | 0.437 (6) | 0.717 (10) | 0.6221 (13) | 0.021 (8)* | |
| H10 | −0.150 (8) | −0.003 (11) | 0.3727 (18) | 0.037 (10)* | |
| H4 | 1.156 (6) | 1.214 (9) | 0.6619 (14) | 0.020 (8)* | |
| H3 | 1.033 (6) | 1.003 (9) | 0.5770 (15) | 0.021 (8)* | |
| H12 | 0.550 (6) | 0.517 (9) | 0.4054 (14) | 0.020 (8)* | |
| H1A | 1.046 (7) | 1.362 (10) | 0.7450 (15) | 0.028 (9)* | |
| H11 | 0.005 (6) | 0.147 (10) | 0.4628 (15) | 0.027 (9)* | |
| H1B | 0.978 (7) | 1.037 (11) | 0.7611 (17) | 0.034 (10)* | |
| H6 | 0.553 (6) | 0.919 (9) | 0.7079 (14) | 0.020 (7)* | |
| H1C | 0.823 (7) | 1.291 (9) | 0.7600 (15) | 0.026 (8)* | |
| H1 | 0.399 (8) | 0.505 (14) | 0.506 (2) | 0.046 (12)* |