| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Cl1 | 0.87370 (3) | 0.79426 (3) | 0.44087 (2) | 0.03134 (8) | |
| O1 | 0.42961 (8) | 0.64577 (11) | 0.42646 (5) | 0.03635 (19) | |
| H1 | 0.401 (3) | 0.576 (3) | 0.3967 (11) | 0.055* | 0.65 (3) |
| O2 | 0.64551 (9) | 0.55323 (11) | 0.41332 (5) | 0.0415 (2) | |
| O3 | 0.85703 (9) | 1.17879 (11) | 0.64471 (4) | 0.03715 (19) | |
| O4 | 0.67137 (9) | 1.12532 (11) | 0.69548 (4) | 0.03875 (19) | |
| N1 | 0.74667 (9) | 1.10600 (10) | 0.64913 (4) | 0.02564 (17) | |
| N2 | 0.32928 (9) | 0.44919 (10) | 0.33444 (4) | 0.02445 (16) | |
| H2 | 0.364 (4) | 0.521 (4) | 0.3649 (17) | 0.037* | 0.35 (3) |
| C1 | 0.61850 (9) | 0.76377 (11) | 0.49454 (4) | 0.02042 (16) | |
| C2 | 0.75219 (9) | 0.83696 (11) | 0.49820 (4) | 0.02126 (17) | |
| C3 | 0.79336 (9) | 0.95089 (11) | 0.54813 (5) | 0.02240 (17) | |
| H3 | 0.883075 | 1.001906 | 0.549641 | 0.027* | |
| C4 | 0.70028 (10) | 0.98778 (11) | 0.59541 (4) | 0.02162 (17) | |
| C5 | 0.56791 (10) | 0.91744 (12) | 0.59456 (5) | 0.02394 (18) | |
| H5 | 0.506368 | 0.944280 | 0.628184 | 0.029* | |
| C6 | 0.52786 (10) | 0.80690 (11) | 0.54331 (5) | 0.02350 (18) | |
| H6 | 0.436619 | 0.759387 | 0.541313 | 0.028* | |
| C7 | 0.56641 (10) | 0.64206 (11) | 0.44026 (5) | 0.02361 (17) | |
| C8 | 0.40800 (11) | 0.39905 (13) | 0.28726 (5) | 0.0284 (2) | |
| H8 | 0.500827 | 0.441308 | 0.287010 | 0.034* | |
| C9 | 0.36003 (12) | 0.28509 (13) | 0.23709 (5) | 0.0314 (2) | |
| H9 | 0.418985 | 0.252719 | 0.203149 | 0.038* | |
| C10 | 0.22700 (12) | 0.22130 (12) | 0.23779 (5) | 0.0291 (2) | |
| H10 | 0.193332 | 0.143923 | 0.204340 | 0.035* | |
| C11 | 0.14049 (10) | 0.27092 (11) | 0.28827 (5) | 0.02387 (18) | |
| C12 | 0.00279 (11) | 0.20841 (12) | 0.29329 (5) | 0.0285 (2) | |
| H12 | −0.034075 | 0.128787 | 0.261562 | 0.034* | |
| C13 | −0.07753 (11) | 0.26074 (13) | 0.34293 (6) | 0.0294 (2) | |
| C14 | −0.02173 (11) | 0.38120 (13) | 0.38945 (6) | 0.0299 (2) | |
| H14 | −0.078279 | 0.419813 | 0.423309 | 0.036* | |
| C15 | 0.11154 (11) | 0.44368 (12) | 0.38702 (5) | 0.02705 (19) | |
| H15 | 0.146830 | 0.523118 | 0.419192 | 0.032* | |
| C16 | 0.19535 (10) | 0.38878 (11) | 0.33634 (5) | 0.02220 (17) | |
| C17 | −0.22358 (12) | 0.19441 (16) | 0.34909 (8) | 0.0408 (3) | |
| H17A | −0.290638 | 0.283656 | 0.350772 | 0.061* | |
| H17B | −0.222599 | 0.130421 | 0.391184 | 0.061* | |
| H17C | −0.252335 | 0.126106 | 0.309332 | 0.061* |