| x | y | z | Uiso*/Ueq | ||
| P1 | 0.38432 (7) | 0.33488 (6) | 0.45621 (4) | 0.01836 (15) | |
| CL1 | 0.79937 (8) | 0.30683 (7) | 0.43532 (5) | 0.0447 (2) | |
| CL2 | 0.85600 (7) | 0.07099 (6) | 0.58507 (4) | 0.03428 (18) | |
| CL3 | 0.69011 (8) | 0.09144 (7) | 0.39715 (5) | 0.0491 (2) | |
| O1 | 0.24551 (17) | 0.37482 (14) | 0.53081 (11) | 0.0219 (4) | |
| O2 | 0.33202 (19) | 0.24320 (15) | 0.39667 (11) | 0.0267 (4) | |
| O3 | 0.42397 (18) | 0.45000 (14) | 0.39643 (11) | 0.0247 (4) | |
| O4 | 0.44032 (19) | 0.15069 (15) | 0.97521 (11) | 0.0257 (4) | |
| O5 | 0.86366 (19) | 0.32359 (16) | 0.85338 (12) | 0.0310 (4) | |
| O6 | 0.54932 (19) | 0.11923 (15) | 0.74528 (11) | 0.0262 (4) | |
| N1 | 0.6311 (2) | 0.25003 (17) | 0.88866 (13) | 0.0187 (4) | |
| N2 | 0.5722 (2) | 0.2870 (2) | 0.62148 (13) | 0.0182 (4) | |
| C1 | 0.5759 (3) | 0.1669 (2) | 0.96882 (16) | 0.0203 (5) | |
| C2 | 0.7905 (3) | 0.2556 (2) | 0.90771 (16) | 0.0215 (5) | |
| C3 | 0.8451 (3) | 0.1656 (2) | 1.00570 (15) | 0.0194 (5) | |
| C4 | 0.9935 (3) | 0.1328 (2) | 1.05637 (16) | 0.0232 (5) | |
| H4 | 1.080114 | 0.170025 | 1.030700 | 0.028* | |
| C5 | 1.0114 (3) | 0.0426 (2) | 1.14710 (17) | 0.0275 (6) | |
| H5 | 1.112112 | 0.017187 | 1.184424 | 0.033* | |
| C6 | 0.8833 (3) | −0.0105 (2) | 1.18346 (17) | 0.0275 (6) | |
| H6 | 0.898632 | −0.071669 | 1.245561 | 0.033* | |
| C7 | 0.7331 (3) | 0.0230 (2) | 1.13198 (16) | 0.0248 (6) | |
| H7 | 0.645930 | −0.013498 | 1.157508 | 0.030* | |
| C8 | 0.7172 (3) | 0.1123 (2) | 1.04154 (15) | 0.0184 (5) | |
| C9 | 0.5453 (3) | 0.3201 (2) | 0.79368 (15) | 0.0188 (5) | |
| H9 | 0.599930 | 0.389770 | 0.763816 | 0.023* | |
| C10 | 0.3643 (3) | 0.3834 (2) | 0.80426 (16) | 0.0219 (5) | |
| H10A | 0.320062 | 0.436484 | 0.737746 | 0.026* | |
| H10B | 0.305581 | 0.314522 | 0.821981 | 0.026* | |
| C11 | 0.3267 (3) | 0.4684 (2) | 0.88262 (17) | 0.0252 (6) | |
| H11 | 0.361031 | 0.412380 | 0.950673 | 0.030* | |
| C12 | 0.4201 (3) | 0.5725 (2) | 0.86449 (19) | 0.0360 (7) | |
| H12A | 0.537536 | 0.532229 | 0.864970 | 0.054* | |
| H12B | 0.386046 | 0.630024 | 0.798851 | 0.054* | |
| H12C | 0.396886 | 0.622302 | 0.917967 | 0.054* | |
| C13 | 0.1436 (3) | 0.5270 (3) | 0.8824 (2) | 0.0418 (7) | |
| H13A | 0.086390 | 0.458013 | 0.894246 | 0.063* | |
| H13B | 0.118619 | 0.576531 | 0.936024 | 0.063* | |
| H13C | 0.107779 | 0.584253 | 0.816908 | 0.063* | |
| C14 | 0.5585 (3) | 0.2307 (2) | 0.71927 (15) | 0.0180 (5) | |
| C15 | 0.5510 (3) | 0.2253 (2) | 0.54002 (15) | 0.0178 (5) | |
| H15 | 0.512342 | 0.147068 | 0.570548 | 0.021* | |
| C16 | 0.7154 (3) | 0.1776 (2) | 0.49071 (16) | 0.0269 (6) | |
| C17 | 0.1635 (3) | 0.2852 (2) | 0.59219 (18) | 0.0275 (6) | |
| H17A | 0.238670 | 0.226629 | 0.646535 | 0.033* | |
| H17B | 0.127708 | 0.232492 | 0.550083 | 0.033* | |
| C18 | 0.0190 (3) | 0.3634 (2) | 0.63664 (18) | 0.0342 (6) | |
| H18A | −0.039138 | 0.305605 | 0.678612 | 0.051* | |
| H18B | 0.055967 | 0.414975 | 0.678234 | 0.051* | |
| H18C | −0.054538 | 0.420814 | 0.582181 | 0.051* | |
| C19 | 0.2312 (3) | 0.2932 (3) | 0.30282 (19) | 0.0380 (7) | |
| H19A | 0.227578 | 0.385415 | 0.277641 | 0.046* | |
| H19B | 0.118185 | 0.285406 | 0.315925 | 0.046* | |
| C20 | 0.3037 (3) | 0.2176 (3) | 0.22655 (19) | 0.0418 (7) | |
| H20A | 0.237677 | 0.249970 | 0.163708 | 0.063* | |
| H20B | 0.415264 | 0.226244 | 0.213626 | 0.063* | |
| H20C | 0.306207 | 0.126542 | 0.251793 | 0.063* | |
| H1 | 0.577 (3) | 0.357 (2) | 0.6099 (17) | 0.017 (7)* |