| x | y | z | Uiso*/Ueq | ||
| O1 | 0.89032 (6) | 0.25303 (6) | 0.21170 (6) | 0.01974 (15) | |
| O2 | 0.49848 (8) | 0.12006 (7) | −0.35883 (8) | 0.0333 (2) | |
| O3 | 1.26608 (8) | 0.16634 (6) | 0.80451 (7) | 0.02542 (17) | |
| N1 | 0.84586 (9) | 0.42831 (7) | 0.14199 (9) | 0.02542 (19) | |
| N2 | 0.93713 (9) | 0.43051 (7) | 0.27255 (8) | 0.02513 (19) | |
| C1 | 0.64742 (10) | 0.33907 (9) | −0.11316 (10) | 0.0243 (2) | |
| C2 | 0.56651 (10) | 0.29145 (9) | −0.23102 (10) | 0.0257 (2) | |
| C3 | 0.57391 (10) | 0.17639 (9) | −0.24904 (10) | 0.0247 (2) | |
| C4 | 0.66395 (10) | 0.10958 (9) | −0.14829 (10) | 0.0264 (2) | |
| C5 | 0.74483 (10) | 0.15763 (8) | −0.03171 (10) | 0.0234 (2) | |
| C6 | 0.73715 (9) | 0.27300 (8) | −0.01231 (9) | 0.02039 (18) | |
| C7 | 0.82192 (9) | 0.32333 (8) | 0.11073 (9) | 0.02031 (18) | |
| C8 | 0.95953 (9) | 0.32608 (7) | 0.30883 (9) | 0.01932 (18) | |
| C9 | 1.04150 (9) | 0.28123 (7) | 0.43534 (9) | 0.01863 (17) | |
| C10 | 1.06169 (9) | 0.16598 (8) | 0.45607 (9) | 0.01989 (18) | |
| C11 | 1.13636 (9) | 0.12351 (8) | 0.57833 (9) | 0.02060 (18) | |
| C12 | 1.19097 (9) | 0.19768 (8) | 0.68094 (9) | 0.01974 (18) | |
| C13 | 1.17027 (10) | 0.31372 (8) | 0.66105 (10) | 0.0232 (2) | |
| C14 | 1.09745 (10) | 0.35469 (8) | 0.53959 (10) | 0.02276 (19) | |
| C15 | 0.42071 (11) | 0.18563 (12) | −0.47047 (11) | 0.0320 (2) | |
| C16 | 1.29532 (13) | 0.05018 (10) | 0.82938 (11) | 0.0312 (2) | |
| H1A | 0.6395 (13) | 0.4157 (12) | −0.1004 (13) | 0.031 (3)* | |
| H2A | 0.5040 (16) | 0.3408 (13) | −0.2994 (15) | 0.044 (4)* | |
| H4A | 0.6699 (14) | 0.0323 (13) | −0.1637 (14) | 0.034 (4)* | |
| H5A | 0.8051 (14) | 0.1104 (12) | 0.0334 (13) | 0.033 (4)* | |
| H10A | 1.0288 (13) | 0.1131 (11) | 0.3879 (13) | 0.028 (3)* | |
| H11A | 1.1508 (14) | 0.0475 (12) | 0.5874 (14) | 0.033 (3)* | |
| H13A | 1.2011 (15) | 0.3619 (13) | 0.7306 (14) | 0.039 (4)* | |
| H14A | 1.0822 (13) | 0.4342 (12) | 0.5266 (13) | 0.031 (3)* | |
| H15A | 0.3446 (14) | 0.2322 (11) | −0.4612 (13) | 0.031 (3)* | |
| H15B | 0.4821 (14) | 0.2357 (12) | −0.4910 (14) | 0.030 (3)* | |
| H15C | 0.3802 (16) | 0.1299 (14) | −0.5399 (15) | 0.043 (4)* | |
| H16A | 1.2087 (16) | 0.0060 (13) | 0.8025 (15) | 0.044 (4)* | |
| H16B | 1.3518 (15) | 0.0229 (13) | 0.7875 (14) | 0.040 (4)* | |
| H16C | 1.3490 (16) | 0.0457 (14) | 0.9238 (16) | 0.046 (4)* |