| x | y | z | Uiso*/Ueq | ||
| N1 | 0.74211 (17) | 0.47469 (18) | 0.17200 (17) | 0.0360 (5) | |
| C2 | 0.7372 (2) | 0.4852 (2) | 0.2855 (2) | 0.0334 (6) | |
| C3 | 0.8208 (2) | 0.5471 (2) | 0.3853 (2) | 0.0410 (6) | |
| H3 | 0.8945 | 0.5885 | 0.3825 | 0.049* | |
| C4 | 0.7916 (3) | 0.5456 (2) | 0.4876 (2) | 0.0468 (7) | |
| H4 | 0.8463 | 0.5873 | 0.5568 | 0.056* | |
| C5 | 0.6848 (3) | 0.4849 (2) | 0.4923 (2) | 0.0501 (7) | |
| H5 | 0.6678 | 0.4861 | 0.5647 | 0.060* | |
| C6 | 0.6034 (2) | 0.4233 (2) | 0.3955 (2) | 0.0424 (7) | |
| H6 | 0.5304 | 0.3817 | 0.3998 | 0.051* | |
| C7 | 0.6295 (2) | 0.4231 (2) | 0.2914 (2) | 0.0356 (6) | |
| C8 | 0.5662 (2) | 0.3720 (2) | 0.1737 (2) | 0.0365 (6) | |
| N9 | 0.45662 (19) | 0.3047 (2) | 0.1336 (2) | 0.0488 (6) | |
| C10 | 0.4201 (2) | 0.2725 (3) | 0.0174 (3) | 0.0514 (8) | |
| H10 | 0.3436 | 0.2259 | −0.0154 | 0.062* | |
| C11 | 0.4853 (3) | 0.3021 (2) | −0.0574 (2) | 0.0522 (8) | |
| H11 | 0.4528 | 0.2755 | −0.1384 | 0.063* | |
| C12 | 0.5981 (2) | 0.3703 (2) | −0.0164 (2) | 0.0452 (7) | |
| H12 | 0.6447 | 0.3914 | −0.0664 | 0.054* | |
| C13 | 0.6378 (2) | 0.4055 (2) | 0.1036 (2) | 0.0370 (6) | |
| C14 | 0.8358 (2) | 0.5335 (2) | 0.1306 (2) | 0.0409 (6) | |
| H14A | 0.8610 | 0.6162 | 0.1719 | 0.049* | |
| H14B | 0.7963 | 0.5513 | 0.0442 | 0.049* | |
| C15 | 0.9524 (2) | 0.4548 (2) | 0.1502 (2) | 0.0360 (6) | |
| C16 | 1.0688 (2) | 0.5125 (3) | 0.1743 (2) | 0.0475 (7) | |
| H16 | 1.0757 | 0.6027 | 0.1820 | 0.057* | |
| C17 | 1.1752 (2) | 0.4406 (3) | 0.1872 (2) | 0.0548 (8) | |
| H17 | 1.2544 | 0.4817 | 0.2035 | 0.066* | |
| C18 | 1.1675 (3) | 0.3100 (3) | 0.1769 (2) | 0.0583 (8) | |
| H18 | 1.2407 | 0.2606 | 0.1857 | 0.070* | |
| C19 | 1.0529 (3) | 0.2523 (3) | 0.1537 (3) | 0.0606 (9) | |
| H19 | 1.0468 | 0.1621 | 0.1471 | 0.073* | |
| C20 | 0.9462 (2) | 0.3233 (3) | 0.1399 (2) | 0.0487 (7) | |
| H20 | 0.8673 | 0.2815 | 0.1232 | 0.058* |