| x | y | z | Uiso*/Ueq | ||
| O1 | 0.40310 (9) | 0.79734 (13) | 0.24104 (8) | 0.0566 (3) | |
| C1 | 1.3086 (2) | −0.0296 (3) | 0.5552 (2) | 0.1030 (8) | |
| H1A | 1.2688 | −0.0661 | 0.4904 | 0.155* | |
| H1B | 1.3627 | −0.0959 | 0.5878 | 0.155* | |
| H1C | 1.3447 | 0.0551 | 0.5433 | 0.155* | |
| C2 | 1.23138 (15) | −0.00168 (18) | 0.62283 (15) | 0.0675 (5) | |
| H2A | 1.1963 | −0.0870 | 0.6375 | 0.081* | |
| H2B | 1.2702 | 0.0384 | 0.6877 | 0.081* | |
| O3 | 1.14975 (10) | 0.09453 (12) | 0.56841 (10) | 0.0647 (3) | |
| C4 | 1.07204 (13) | 0.13648 (19) | 0.61646 (13) | 0.0577 (4) | |
| C5 | 0.99507 (12) | 0.23783 (16) | 0.55419 (12) | 0.0512 (4) | |
| C6 | 0.92059 (14) | 0.3074 (2) | 0.60045 (14) | 0.0636 (5) | |
| H6 | 0.9217 | 0.2925 | 0.6701 | 0.076* | |
| C7 | 0.84532 (14) | 0.3980 (2) | 0.54458 (14) | 0.0609 (4) | |
| H7 | 0.7960 | 0.4438 | 0.5767 | 0.073* | |
| C8 | 0.84222 (11) | 0.42174 (15) | 0.44046 (12) | 0.0461 (3) | |
| N1 | 0.75716 (9) | 0.50849 (13) | 0.38633 (9) | 0.0464 (3) | |
| C10 | 0.77038 (12) | 0.57994 (15) | 0.30896 (12) | 0.0472 (3) | |
| C11 | 0.68431 (12) | 0.66679 (15) | 0.24840 (11) | 0.0442 (3) | |
| C12 | 0.58421 (12) | 0.68797 (15) | 0.27877 (11) | 0.0449 (3) | |
| H12 | 0.5723 | 0.6466 | 0.3389 | 0.054* | |
| C13 | 0.50380 (11) | 0.76950 (14) | 0.22013 (11) | 0.0416 (3) | |
| C14 | 0.52011 (11) | 0.83080 (14) | 0.12814 (10) | 0.0419 (3) | |
| O15 | 0.44049 (9) | 0.90702 (12) | 0.06788 (8) | 0.0514 (3) | |
| C16 | 0.38242 (16) | 0.7484 (3) | 0.33611 (15) | 0.0777 (6) | |
| H16A | 0.3899 | 0.6493 | 0.3391 | 0.117* | |
| H16B | 0.3089 | 0.7735 | 0.3410 | 0.117* | |
| H16C | 0.4344 | 0.7893 | 0.3925 | 0.117* | |
| O17 | 1.06660 (13) | 0.09730 (18) | 0.70144 (12) | 0.0924 (5) | |
| C18 | 0.99445 (13) | 0.26473 (18) | 0.45153 (13) | 0.0565 (4) | |
| H18 | 1.0455 | 0.2211 | 0.4202 | 0.068* | |
| C19 | 0.91880 (13) | 0.35567 (18) | 0.39485 (12) | 0.0545 (4) | |
| H19 | 0.9193 | 0.3726 | 0.3258 | 0.065* | |
| C20 | 0.70063 (12) | 0.73037 (17) | 0.15876 (12) | 0.0504 (4) | |
| H20 | 0.7673 | 0.7185 | 0.1387 | 0.060* | |
| C21 | 0.61918 (12) | 0.81096 (16) | 0.09903 (11) | 0.0492 (4) | |
| H21 | 0.6312 | 0.8521 | 0.0389 | 0.059* | |
| H15 | 0.3862 (18) | 0.925 (2) | 0.0989 (16) | 0.077 (6)* | |
| H10 | 0.8383 (16) | 0.5785 (18) | 0.2855 (14) | 0.060 (5)* |