| x | y | z | Uiso*/Ueq | ||
| N1 | 0.8500 (2) | 0.5670 (5) | 0.21045 (11) | 0.0608 (8) | |
| H1A | 0.892 (2) | 0.494 (6) | 0.2257 (13) | 0.071 (12)* | |
| N2 | 1.1251 (3) | 0.4606 (7) | 0.48886 (12) | 0.0826 (11) | |
| O1 | 0.98111 (17) | 1.0824 (4) | 0.33010 (9) | 0.0713 (8) | |
| O2 | 1.1071 (3) | 0.2810 (6) | 0.49214 (12) | 0.1143 (13) | |
| O3 | 1.1754 (2) | 0.5484 (6) | 0.51669 (11) | 0.1137 (12) | |
| C1 | 0.8028 (2) | 0.5110 (6) | 0.16995 (12) | 0.0579 (9) | |
| C2 | 0.8031 (3) | 0.3301 (6) | 0.14546 (14) | 0.0712 (11) | |
| H2A | 0.8396 | 0.2200 | 0.1559 | 0.085* | |
| C3 | 0.7485 (3) | 0.3159 (7) | 0.10529 (15) | 0.0802 (12) | |
| H3A | 0.7470 | 0.1935 | 0.0877 | 0.096* | |
| C4 | 0.6954 (3) | 0.4782 (8) | 0.09007 (15) | 0.0802 (12) | |
| H4A | 0.6584 | 0.4637 | 0.0622 | 0.096* | |
| C5 | 0.6950 (3) | 0.6569 (7) | 0.11385 (14) | 0.0750 (12) | |
| H5A | 0.6590 | 0.7666 | 0.1025 | 0.090* | |
| C6 | 0.7487 (2) | 0.6766 (6) | 0.15553 (13) | 0.0620 (10) | |
| C7 | 0.7659 (2) | 0.8323 (6) | 0.18888 (13) | 0.0613 (10) | |
| H7A | 0.7388 | 0.9623 | 0.1884 | 0.074* | |
| C8 | 0.8281 (2) | 0.7644 (6) | 0.22200 (12) | 0.0569 (9) | |
| C9 | 0.8692 (2) | 0.8667 (6) | 0.26162 (12) | 0.0586 (10) | |
| H9A | 0.8545 | 1.0055 | 0.2656 | 0.070* | |
| C10 | 0.9266 (2) | 0.7848 (6) | 0.29370 (12) | 0.0603 (10) | |
| H10A | 0.9386 | 0.6439 | 0.2913 | 0.072* | |
| C11 | 0.9717 (2) | 0.8965 (6) | 0.33203 (12) | 0.0574 (9) | |
| C12 | 1.0089 (2) | 0.7823 (5) | 0.37368 (12) | 0.0560 (9) | |
| C13 | 0.9864 (3) | 0.5825 (6) | 0.38163 (13) | 0.0678 (11) | |
| H13A | 0.9450 | 0.5162 | 0.3605 | 0.081* | |
| C14 | 1.0231 (3) | 0.4790 (6) | 0.41952 (13) | 0.0694 (11) | |
| H14A | 1.0072 | 0.3421 | 0.4249 | 0.083* | |
| C15 | 1.0831 (2) | 0.5757 (6) | 0.44943 (12) | 0.0634 (10) | |
| C16 | 1.1064 (3) | 0.7740 (7) | 0.44334 (14) | 0.0729 (11) | |
| H16A | 1.1475 | 0.8391 | 0.4648 | 0.088* | |
| C17 | 1.0683 (3) | 0.8770 (6) | 0.40510 (13) | 0.0668 (11) | |
| H17A | 1.0832 | 1.0152 | 0.4004 | 0.080* | |
| O1W | 1.0000 | 0.3138 (6) | 0.2500 | 0.0710 (11) | |
| H1OW | 1.012 (3) | 0.237 (6) | 0.2254 (14) | 0.094 (15)* |