| x | y | z | Uiso*/Ueq | ||
| O1 | 0.69369 (16) | 0.65950 (6) | 0.29785 (11) | 0.0737 (5) | |
| N2 | 0.2691 (2) | 0.46625 (6) | 0.26099 (13) | 0.0612 (5) | |
| N1 | 0.3278 (2) | 0.47874 (7) | 0.11536 (11) | 0.0660 (5) | |
| C15 | 0.4616 (2) | 0.70114 (8) | 0.34035 (13) | 0.0556 (5) | |
| H15 | 0.401592 | 0.674922 | 0.321542 | 0.067* | |
| C8 | 0.4411 (2) | 0.53611 (7) | 0.22666 (14) | 0.0570 (5) | |
| C16 | 0.3945 (2) | 0.74273 (8) | 0.37607 (13) | 0.0555 (5) | |
| N3 | 0.1021 (3) | 0.74647 (8) | 0.38612 (15) | 0.0877 (7) | |
| C11 | 0.6078 (2) | 0.61778 (8) | 0.27451 (15) | 0.0617 (6) | |
| C7 | 0.3485 (2) | 0.49377 (7) | 0.20015 (14) | 0.0575 (5) | |
| C14 | 0.6179 (3) | 0.69884 (8) | 0.33284 (14) | 0.0595 (6) | |
| C5 | 0.1905 (3) | 0.43125 (8) | 0.21300 (14) | 0.0598 (6) | |
| C6 | 0.2289 (3) | 0.43919 (8) | 0.12231 (15) | 0.0626 (6) | |
| C20 | 0.2314 (3) | 0.74515 (8) | 0.38237 (15) | 0.0629 (6) | |
| C9 | 0.4841 (3) | 0.54391 (8) | 0.31609 (14) | 0.0636 (6) | |
| H9 | 0.455684 | 0.521444 | 0.360562 | 0.076* | |
| C17 | 0.4835 (3) | 0.78215 (8) | 0.40457 (14) | 0.0641 (6) | |
| C10 | 0.5683 (3) | 0.58453 (9) | 0.34017 (15) | 0.0669 (6) | |
| H10 | 0.597961 | 0.589294 | 0.400289 | 0.080* | |
| O2 | 0.2249 (4) | 0.46945 (10) | 0.44787 (13) | 0.1486 (11) | |
| H2B | 0.205614 | 0.441905 | 0.472290 | 0.223* | |
| H2C | 0.175029 | 0.490023 | 0.479514 | 0.223* | |
| C13 | 0.4861 (3) | 0.56973 (9) | 0.16191 (15) | 0.0728 (7) | |
| H13 | 0.460140 | 0.564674 | 0.101255 | 0.087* | |
| C19 | 0.7071 (3) | 0.73832 (10) | 0.35927 (16) | 0.0730 (7) | |
| H19 | 0.812628 | 0.736903 | 0.353160 | 0.088* | |
| C18 | 0.6397 (3) | 0.77925 (10) | 0.39428 (16) | 0.0796 (7) | |
| H18 | 0.700081 | 0.805688 | 0.411514 | 0.095* | |
| C1 | 0.1650 (3) | 0.40948 (9) | 0.05537 (17) | 0.0779 (7) | |
| H1 | 0.189956 | 0.413927 | −0.005580 | 0.093* | |
| C12 | 0.5683 (3) | 0.61047 (9) | 0.18562 (16) | 0.0729 (7) | |
| H12 | 0.597142 | 0.633031 | 0.141412 | 0.087* | |
| C21 | 0.4137 (3) | 0.82420 (10) | 0.44552 (17) | 0.0822 (8) | |
| C4 | 0.0891 (3) | 0.39499 (8) | 0.23910 (17) | 0.0754 (7) | |
| H4 | 0.063662 | 0.390196 | 0.299896 | 0.090* | |
| N4 | 0.3579 (3) | 0.85731 (10) | 0.47866 (17) | 0.1136 (9) | |
| C3 | 0.0277 (3) | 0.36651 (9) | 0.17176 (19) | 0.0827 (7) | |
| H3 | −0.040521 | 0.341761 | 0.187190 | 0.099* | |
| C2 | 0.0650 (3) | 0.37372 (9) | 0.08091 (19) | 0.0822 (7) | |
| H2A | 0.021084 | 0.353825 | 0.036701 | 0.099* | |
| H2 | 0.259 (3) | 0.4705 (9) | 0.3227 (17) | 0.085 (8)* |