| x | y | z | Uiso*/Ueq | ||
| O1 | 0.77038 (18) | 0.68499 (17) | 0.70064 (14) | 0.0556 (5) | |
| H1 | 0.7330 | 0.7465 | 0.6948 | 0.083* | |
| N1 | 0.5009 (2) | 0.61324 (19) | 0.69466 (13) | 0.0457 (5) | |
| H1A | 0.5313 | 0.6659 | 0.6574 | 0.055* | |
| C1 | 0.9322 (3) | 0.5422 (3) | 0.78250 (18) | 0.0595 (7) | |
| H1B | 0.9576 | 0.5879 | 0.7375 | 0.071* | |
| C2 | 1.0177 (3) | 0.4718 (4) | 0.8223 (2) | 0.0707 (9) | |
| H2 | 1.0999 | 0.4689 | 0.8032 | 0.085* | |
| C3 | 0.9826 (4) | 0.4061 (3) | 0.8895 (2) | 0.0759 (10) | |
| H3 | 1.0408 | 0.3587 | 0.9161 | 0.091* | |
| C4 | 0.8608 (4) | 0.4099 (3) | 0.9180 (2) | 0.0692 (9) | |
| H4 | 0.8373 | 0.3655 | 0.9641 | 0.083* | |
| C5 | 0.7729 (3) | 0.4797 (3) | 0.87827 (17) | 0.0582 (7) | |
| H5 | 0.6909 | 0.4824 | 0.8978 | 0.070* | |
| C6 | 0.8084 (3) | 0.5455 (2) | 0.80910 (16) | 0.0471 (6) | |
| C7 | 0.7116 (2) | 0.6191 (2) | 0.76352 (15) | 0.0446 (5) | |
| H7 | 0.6722 | 0.6716 | 0.8040 | 0.054* | |
| C8 | 0.6092 (2) | 0.5410 (2) | 0.72422 (15) | 0.0449 (5) | |
| H8 | 0.5789 | 0.4877 | 0.7676 | 0.054* | |
| C9 | 0.6609 (3) | 0.4695 (3) | 0.65138 (18) | 0.0575 (7) | |
| H9A | 0.5995 | 0.4135 | 0.6343 | 0.086* | |
| H9B | 0.7357 | 0.4303 | 0.6690 | 0.086* | |
| H9C | 0.6799 | 0.5197 | 0.6051 | 0.086* | |
| C10 | 0.4349 (3) | 0.6792 (3) | 0.76326 (19) | 0.0570 (7) | |
| H10A | 0.4749 | 0.7535 | 0.7723 | 0.068* | |
| H10B | 0.4369 | 0.6359 | 0.8154 | 0.068* | |
| C11 | 0.3014 (3) | 0.6954 (4) | 0.7337 (3) | 0.0786 (10) | |
| H11A | 0.2431 | 0.6675 | 0.7759 | 0.094* | |
| H11B | 0.2844 | 0.7767 | 0.7236 | 0.094* | |
| C12 | 0.2876 (3) | 0.6270 (4) | 0.6535 (3) | 0.0823 (11) | |
| H12A | 0.2878 | 0.6780 | 0.6052 | 0.099* | |
| H12B | 0.2099 | 0.5834 | 0.6538 | 0.099* | |
| C13 | 0.3990 (3) | 0.5462 (3) | 0.6511 (2) | 0.0619 (8) | |
| H13A | 0.3810 | 0.4746 | 0.6805 | 0.074* | |
| H13B | 0.4224 | 0.5283 | 0.5936 | 0.074* | |
| Cl1 | 0.32906 (11) | 0.26127 (9) | 0.50325 (8) | 0.0991 (4) | |
| O2 | 0.0402 (2) | 0.72036 (18) | 0.41891 (13) | 0.0626 (6) | |
| O3 | 0.1584 (2) | 0.61558 (18) | 0.33345 (12) | 0.0613 (5) | |
| N2 | −0.0763 (2) | 0.6051 (2) | 0.54289 (16) | 0.0574 (6) | |
| H2A | −0.0982 | 0.6071 | 0.5956 | 0.069* | |
| H2B | −0.0522 | 0.6745 | 0.5286 | 0.069* | |
| C14 | 0.2067 (3) | 0.3611 (2) | 0.51305 (19) | 0.0573 (7) | |
| C15 | 0.1973 (3) | 0.4508 (2) | 0.45717 (17) | 0.0504 (6) | |
| H15 | 0.2547 | 0.4565 | 0.4134 | 0.060* | |
| C16 | 0.1037 (2) | 0.5333 (2) | 0.46472 (15) | 0.0425 (5) | |
| C17 | 0.0182 (2) | 0.5255 (2) | 0.53195 (15) | 0.0430 (5) | |
| C18 | 0.0277 (3) | 0.4295 (3) | 0.58599 (18) | 0.0540 (6) | |
| H18 | −0.0307 | 0.4206 | 0.6288 | 0.065* | |
| C19 | 0.1203 (3) | 0.3492 (3) | 0.5773 (2) | 0.0611 (7) | |
| H19 | 0.1254 | 0.2869 | 0.6142 | 0.073* | |
| C20 | 0.0996 (2) | 0.6300 (2) | 0.40106 (15) | 0.0458 (5) |