| x | y | z | Uiso*/Ueq | ||
| N1 | 0.6215 (3) | 0.5723 (4) | 0.61103 (8) | 0.0465 (7) | |
| H11 | 0.703 (4) | 0.587 (4) | 0.5906 (9) | 0.056* | |
| H12 | 0.533 (4) | 0.494 (4) | 0.6028 (9) | 0.056* | |
| C2 | 0.5349 (4) | 0.7433 (4) | 0.61776 (9) | 0.0531 (9) | |
| H2A | 0.4783 | 0.7826 | 0.5925 | 0.064* | |
| H2B | 0.6235 | 0.8292 | 0.6258 | 0.064* | |
| C3 | 0.3982 (4) | 0.7294 (4) | 0.65055 (9) | 0.0489 (8) | |
| H3A | 0.3504 | 0.8446 | 0.6559 | 0.059* | |
| H3B | 0.3016 | 0.6558 | 0.6407 | 0.059* | |
| N4 | 0.4712 (3) | 0.6567 (3) | 0.68854 (7) | 0.0399 (6) | |
| C5 | 0.5669 (4) | 0.4924 (4) | 0.68187 (9) | 0.0483 (8) | |
| H5A | 0.4832 | 0.4024 | 0.6734 | 0.058* | |
| H5B | 0.6233 | 0.4554 | 0.7074 | 0.058* | |
| C6 | 0.7057 (4) | 0.5118 (4) | 0.64972 (8) | 0.0505 (8) | |
| H6A | 0.7947 | 0.5955 | 0.6588 | 0.061* | |
| H6B | 0.7637 | 0.4003 | 0.6454 | 0.061* | |
| C21 | 0.3501 (4) | 0.6515 (4) | 0.72152 (9) | 0.0382 (7) | |
| C22 | 0.1878 (4) | 0.7370 (4) | 0.72002 (10) | 0.0510 (8) | |
| H22 | 0.1538 | 0.7966 | 0.6963 | 0.061* | |
| C23 | 0.0745 (4) | 0.7358 (4) | 0.75303 (10) | 0.0522 (8) | |
| H23 | −0.0327 | 0.7954 | 0.7512 | 0.063* | |
| C24 | 0.1201 (4) | 0.6473 (4) | 0.78814 (9) | 0.0455 (8) | |
| C25 | 0.2807 (4) | 0.5624 (4) | 0.79002 (9) | 0.0547 (9) | |
| H25 | 0.3138 | 0.5028 | 0.8138 | 0.066* | |
| C26 | 0.3934 (4) | 0.5636 (4) | 0.75758 (9) | 0.0499 (8) | |
| H26 | 0.5008 | 0.5044 | 0.7598 | 0.060* | |
| O24 | 0.0184 (3) | 0.6354 (3) | 0.82246 (6) | 0.0640 (7) | |
| C27 | −0.1485 (4) | 0.7203 (5) | 0.82152 (11) | 0.0745 (11) | |
| H27A | −0.2061 | 0.7017 | 0.8470 | 0.112* | |
| H27B | −0.2206 | 0.6733 | 0.7996 | 0.112* | |
| H27C | −0.1318 | 0.8433 | 0.8173 | 0.112* | |
| C31 | 0.8836 (3) | 0.6893 (4) | 0.46865 (8) | 0.0355 (7) | |
| C32 | 0.8864 (3) | 0.7026 (4) | 0.51247 (9) | 0.0374 (7) | |
| C33 | 1.0424 (3) | 0.7812 (4) | 0.52995 (8) | 0.0352 (7) | |
| C34 | 1.1812 (3) | 0.8371 (4) | 0.50706 (8) | 0.0372 (7) | |
| H34 | 1.2797 | 0.8892 | 0.5195 | 0.045* | |
| C35 | 1.1728 (3) | 0.8150 (4) | 0.46526 (9) | 0.0368 (7) | |
| C36 | 1.0252 (3) | 0.7425 (4) | 0.44590 (9) | 0.0383 (7) | |
| H36 | 1.0217 | 0.7298 | 0.4176 | 0.046* | |
| C37 | 0.7243 (4) | 0.6189 (4) | 0.44690 (10) | 0.0446 (8) | |
| O31 | 0.7120 (3) | 0.6063 (3) | 0.40978 (6) | 0.0609 (7) | |
| O32 | 0.5931 (2) | 0.5689 (3) | 0.46961 (7) | 0.0626 (7) | |
| H32 | 0.638 (4) | 0.590 (5) | 0.4996 (12) | 0.094* | |
| O33 | 0.7553 (2) | 0.6499 (3) | 0.53332 (6) | 0.0530 (6) | |
| N33 | 1.0576 (3) | 0.8102 (4) | 0.57403 (8) | 0.0481 (7) | |
| O34 | 0.9695 (3) | 0.7215 (4) | 0.59704 (7) | 0.0868 (9) | |
| O35 | 1.1628 (3) | 0.9203 (3) | 0.58660 (6) | 0.0627 (7) | |
| N35 | 1.3207 (3) | 0.8725 (3) | 0.44092 (9) | 0.0492 (7) | |
| O36 | 1.4399 (3) | 0.9552 (3) | 0.45754 (7) | 0.0715 (7) | |
| O37 | 1.3199 (3) | 0.8357 (3) | 0.40434 (7) | 0.0687 (7) |