| x | y | z | Uiso*/Ueq | ||
| N1 | 0.00619 (14) | 0.30350 (16) | 0.94081 (9) | 0.0406 (4) | |
| N2 | 0.12358 (14) | 0.36267 (16) | 1.00310 (10) | 0.0398 (4) | |
| N3 | 0.69398 (17) | 0.6801 (2) | 1.24192 (14) | 0.0589 (5) | |
| O1 | −0.42069 (13) | 0.13866 (16) | 0.68671 (8) | 0.0555 (4) | |
| H1 | −0.493 (2) | 0.089 (2) | 0.6608 (16) | 0.083* | |
| O2 | 0.16825 (12) | 0.52109 (15) | 0.89819 (8) | 0.0533 (4) | |
| O3 | 0.76141 (18) | 0.7733 (2) | 1.21577 (13) | 0.0993 (6) | |
| O4 | 0.72752 (16) | 0.62850 (19) | 1.31937 (12) | 0.0842 (6) | |
| C1 | −0.18157 (16) | 0.12789 (18) | 0.91821 (11) | 0.0359 (4) | |
| C2 | −0.24225 (16) | 0.16628 (19) | 0.82649 (11) | 0.0372 (4) | |
| H2A | −0.2025 | 0.2405 | 0.7992 | 0.045* | |
| C3 | −0.36203 (17) | 0.0939 (2) | 0.77569 (11) | 0.0385 (4) | |
| C4 | −0.42103 (19) | −0.0178 (2) | 0.81556 (13) | 0.0452 (5) | |
| H4 | −0.5005 | −0.0675 | 0.7810 | 0.054* | |
| C5 | −0.3613 (2) | −0.0546 (2) | 0.90643 (14) | 0.0502 (5) | |
| H5 | −0.4015 | −0.1290 | 0.9334 | 0.060* | |
| C6 | −0.24222 (18) | 0.0171 (2) | 0.95848 (13) | 0.0449 (5) | |
| H6 | −0.2029 | −0.0086 | 1.0201 | 0.054* | |
| C7 | −0.05675 (17) | 0.20413 (19) | 0.97439 (12) | 0.0393 (4) | |
| H7 | −0.0222 | 0.1794 | 1.0365 | 0.047* | |
| C8 | 0.19947 (16) | 0.4687 (2) | 0.97659 (12) | 0.0369 (4) | |
| C9 | 0.32783 (16) | 0.52089 (18) | 1.04872 (11) | 0.0341 (4) | |
| C10 | 0.39976 (17) | 0.64059 (19) | 1.02656 (12) | 0.0400 (4) | |
| H10 | 0.3676 | 0.6855 | 0.9689 | 0.048* | |
| C11 | 0.51947 (18) | 0.6937 (2) | 1.09002 (13) | 0.0438 (5) | |
| H11 | 0.5681 | 0.7742 | 1.0756 | 0.053* | |
| C12 | 0.56488 (16) | 0.62500 (19) | 1.17461 (12) | 0.0410 (5) | |
| C13 | 0.49633 (17) | 0.50675 (19) | 1.19882 (12) | 0.0437 (5) | |
| H13 | 0.5292 | 0.4624 | 1.2566 | 0.052* | |
| C14 | 0.37696 (16) | 0.45478 (19) | 1.13512 (11) | 0.0407 (5) | |
| H14 | 0.3289 | 0.3745 | 1.1503 | 0.049* | |
| H2 | 0.1392 (19) | 0.341 (2) | 1.0640 (14) | 0.061* |