| x | y | z | Uiso*/Ueq | ||
| O1 | 0.1843 (5) | 0.2454 (3) | 0.36727 (18) | 0.0573 (8) | |
| O2 | −0.1120 (5) | 0.0785 (3) | 0.21803 (19) | 0.0672 (10) | |
| O3 | −0.2533 (6) | −0.2488 (4) | 0.16208 (19) | 0.0661 (10) | |
| O4 | 0.6234 (7) | 0.1389 (5) | 0.6784 (2) | 0.0999 (13) | |
| N1 | 0.5537 (7) | 0.3888 (5) | 0.3540 (2) | 0.0666 (11) | |
| N2 | 0.4067 (7) | 0.3864 (5) | 0.2876 (2) | 0.0679 (12) | |
| N3 | −1.0776 (8) | −0.3032 (5) | −0.0393 (3) | 0.0818 (14) | |
| C1 | 0.3016 (9) | 0.1713 (6) | 0.5111 (3) | 0.0746 (15) | |
| H1 | 0.145930 | 0.131974 | 0.490115 | 0.089* | |
| C2 | 0.3548 (10) | 0.1334 (7) | 0.5810 (3) | 0.0810 (17) | |
| H2 | 0.235535 | 0.069914 | 0.606852 | 0.097* | |
| C3 | 0.5834 (10) | 0.1892 (7) | 0.6124 (3) | 0.0737 (15) | |
| C4 | 0.7621 (9) | 0.2890 (7) | 0.5738 (3) | 0.0744 (15) | |
| H4 | 0.917781 | 0.329479 | 0.594902 | 0.089* | |
| C5 | 0.7024 (9) | 0.3258 (6) | 0.5045 (3) | 0.0734 (14) | |
| H5 | 0.820509 | 0.392725 | 0.479518 | 0.088* | |
| C6 | 0.4759 (7) | 0.2674 (5) | 0.4710 (3) | 0.0534 (11) | |
| C7 | 0.4163 (7) | 0.3047 (5) | 0.3975 (3) | 0.0563 (12) | |
| C8 | 0.1976 (8) | 0.3015 (5) | 0.2998 (3) | 0.0510 (11) | |
| C9 | −0.0194 (8) | 0.2584 (5) | 0.2476 (3) | 0.0617 (13) | |
| H9A | −0.132615 | 0.297492 | 0.277473 | 0.074* | |
| H9B | 0.015621 | 0.314695 | 0.203787 | 0.074* | |
| C10 | −0.3104 (7) | 0.0114 (5) | 0.1662 (3) | 0.0524 (11) | |
| C11 | −0.4371 (8) | 0.1049 (5) | 0.1460 (3) | 0.0559 (12) | |
| H11 | −0.387569 | 0.222949 | 0.167178 | 0.067* | |
| C12 | −0.6385 (8) | 0.0239 (6) | 0.0940 (3) | 0.0572 (12) | |
| H12 | −0.723785 | 0.087491 | 0.080049 | 0.069* | |
| C13 | −0.7123 (8) | −0.1506 (6) | 0.0632 (2) | 0.0531 (11) | |
| C14 | −0.5881 (7) | −0.2481 (5) | 0.0840 (2) | 0.0545 (12) | |
| H14 | −0.640032 | −0.366455 | 0.063238 | 0.065* | |
| C15 | −0.3888 (8) | −0.1680 (5) | 0.1354 (3) | 0.0545 (12) | |
| C16 | 0.8476 (11) | 0.1995 (8) | 0.7151 (4) | 0.110 (2) | |
| H16A | 0.939257 | 0.139919 | 0.684979 | 0.165* | |
| H16B | 0.842598 | 0.180561 | 0.767860 | 0.165* | |
| H16C | 0.917417 | 0.320492 | 0.718006 | 0.165* | |
| C17 | −0.9170 (9) | −0.2349 (6) | 0.0064 (3) | 0.0621 (13) | |
| C18 | −0.3336 (9) | −0.4316 (5) | 0.1354 (3) | 0.0741 (15) | |
| H18A | −0.454760 | −0.482003 | 0.166887 | 0.111* | |
| H18B | −0.205201 | −0.471141 | 0.140725 | 0.111* | |
| H18C | −0.394768 | −0.464801 | 0.080479 | 0.111* |