| x | y | z | Uiso*/Ueq | ||
| N1 | 0.33343 (18) | 0.36839 (7) | 0.53687 (9) | 0.0409 (3) | |
| C11 | 0.2512 (2) | 0.49937 (9) | 0.03244 (11) | 0.0373 (3) | |
| C16 | 0.1639 (2) | 0.65848 (9) | −0.23484 (11) | 0.0433 (4) | |
| C7 | 0.2711 (2) | 0.47837 (9) | 0.23353 (10) | 0.0380 (3) | |
| C14 | 0.2517 (2) | 0.52940 (9) | −0.15944 (11) | 0.0441 (4) | |
| H14 | 0.2917 | 0.4765 | −0.1669 | 0.053* | |
| C9 | 0.3390 (2) | 0.36047 (9) | 0.34742 (11) | 0.0412 (4) | |
| H9 | 0.3709 | 0.3059 | 0.3557 | 0.049* | |
| C4 | 0.3103 (2) | 0.40518 (9) | 0.43461 (10) | 0.0379 (3) | |
| C13 | 0.2195 (2) | 0.55534 (8) | −0.06072 (11) | 0.0370 (3) | |
| C5 | 0.2614 (2) | 0.48643 (9) | 0.42196 (11) | 0.0458 (4) | |
| H5 | 0.2416 | 0.5167 | 0.4802 | 0.055* | |
| C10 | 0.2475 (2) | 0.52285 (9) | 0.13288 (11) | 0.0404 (4) | |
| H10 | 0.2257 | 0.5780 | 0.1395 | 0.048* | |
| C6 | 0.2421 (2) | 0.52205 (9) | 0.32260 (11) | 0.0438 (4) | |
| H6 | 0.2091 | 0.5765 | 0.3147 | 0.053* | |
| C8 | 0.3203 (2) | 0.39658 (9) | 0.24824 (11) | 0.0421 (4) | |
| H8 | 0.3408 | 0.3661 | 0.1904 | 0.050* | |
| N4 | 0.1372 (2) | 0.71310 (10) | −0.32681 (11) | 0.0563 (4) | |
| C18 | 0.1554 (2) | 0.63447 (9) | −0.05281 (11) | 0.0441 (4) | |
| H18 | 0.1308 | 0.6527 | 0.0120 | 0.053* | |
| C15 | 0.2251 (2) | 0.58088 (10) | −0.24634 (11) | 0.0481 (4) | |
| H15 | 0.2484 | 0.5632 | −0.3117 | 0.058* | |
| O2 | 0.0835 (2) | 0.78255 (8) | −0.31500 (10) | 0.0736 (4) | |
| O1 | 0.1702 (2) | 0.68742 (9) | −0.41145 (10) | 0.0818 (5) | |
| C17 | 0.1280 (2) | 0.68607 (9) | −0.13928 (12) | 0.0461 (4) | |
| H17 | 0.0859 | 0.7388 | −0.1331 | 0.055* | |
| N3 | 0.3111 (3) | 0.35246 (9) | −0.02129 (11) | 0.0666 (5) | |
| C12 | 0.2850 (2) | 0.41644 (10) | 0.00623 (11) | 0.0448 (4) | |
| N2 | 0.4589 (2) | 0.29296 (8) | 0.67745 (10) | 0.0579 (4) | |
| C1 | 0.4684 (2) | 0.31340 (9) | 0.57988 (12) | 0.0496 (4) | |
| H1 | 0.5579 | 0.2926 | 0.5436 | 0.059* | |
| C3 | 0.2306 (3) | 0.38325 (10) | 0.61467 (12) | 0.0562 (5) | |
| H3 | 0.1281 | 0.4184 | 0.6103 | 0.067* | |
| C2 | 0.3083 (3) | 0.33654 (10) | 0.69857 (12) | 0.0603 (5) | |
| H2 | 0.2653 | 0.3342 | 0.7625 | 0.072* |