| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Cl1 | 0.71027 (7) | 0.10339 (2) | 1.02427 (4) | 0.05678 (15) | |
| O1 | 0.34983 (15) | 0.13094 (4) | 0.76226 (8) | 0.0326 (2) | |
| H1 | 0.328 (8) | 0.1007 (14) | 0.717 (5) | 0.049* | 0.37 (3) |
| O2 | 0.18762 (19) | 0.08197 (5) | 0.89869 (10) | 0.0468 (3) | |
| O3A | 0.0115 (12) | 0.2046 (4) | 0.8201 (5) | 0.0463 (13) | 0.54 (3) |
| O4A | −0.0751 (8) | 0.2537 (6) | 0.9776 (7) | 0.0623 (19) | 0.54 (3) |
| O3B | −0.0248 (19) | 0.1914 (7) | 0.8468 (19) | 0.078 (3) | 0.46 (3) |
| O4B | −0.021 (3) | 0.2723 (4) | 0.9405 (16) | 0.076 (4) | 0.46 (3) |
| N1 | 0.04842 (19) | 0.22525 (5) | 0.92742 (12) | 0.0376 (3) | |
| N2 | 0.28090 (14) | 0.04202 (4) | 0.61720 (9) | 0.02414 (19) | |
| H2 | 0.300 (4) | 0.0736 (7) | 0.666 (2) | 0.036* | 0.63 (3) |
| C1 | 0.36395 (19) | 0.16626 (5) | 0.97746 (10) | 0.0258 (2) | |
| C2 | 0.5557 (2) | 0.15998 (6) | 1.05519 (12) | 0.0324 (3) | |
| C3 | 0.6290 (2) | 0.19756 (7) | 1.15678 (14) | 0.0401 (3) | |
| H3 | 0.761107 | 0.192060 | 1.206500 | 0.048* | |
| C4 | 0.5092 (2) | 0.24273 (6) | 1.18481 (14) | 0.0412 (3) | |
| H4 | 0.557720 | 0.268328 | 1.254673 | 0.049* | |
| C5 | 0.3182 (2) | 0.25079 (5) | 1.11112 (13) | 0.0365 (3) | |
| H5 | 0.234047 | 0.281705 | 1.130255 | 0.044* | |
| C6 | 0.25041 (19) | 0.21305 (5) | 1.00842 (11) | 0.0283 (2) | |
| C7 | 0.28934 (19) | 0.12224 (5) | 0.87118 (11) | 0.0266 (2) | |
| C8 | 0.28861 (17) | −0.00796 (5) | 0.67783 (11) | 0.0266 (2) | |
| H8 | 0.308842 | −0.008856 | 0.770917 | 0.032* | |
| C9 | 0.26769 (18) | −0.05958 (5) | 0.60825 (12) | 0.0283 (2) | |
| H9 | 0.273935 | −0.095108 | 0.654330 | 0.034* | |
| C10 | 0.23797 (17) | −0.05958 (5) | 0.47294 (12) | 0.0272 (2) | |
| C11 | 0.22837 (16) | −0.00558 (5) | 0.40662 (11) | 0.0244 (2) | |
| C12 | 0.19706 (19) | 0.00027 (6) | 0.26760 (12) | 0.0335 (3) | |
| H12 | 0.180685 | −0.033200 | 0.214019 | 0.040* | |
| C13 | 0.1903 (2) | 0.05339 (7) | 0.21055 (13) | 0.0395 (3) | |
| H13 | 0.169884 | 0.056667 | 0.117731 | 0.047* | |
| C14 | 0.2134 (2) | 0.10307 (6) | 0.28825 (14) | 0.0373 (3) | |
| H14 | 0.208084 | 0.139770 | 0.247145 | 0.045* | |
| C15 | 0.24365 (18) | 0.09990 (5) | 0.42260 (13) | 0.0301 (2) | |
| H15 | 0.258987 | 0.133966 | 0.474193 | 0.036* | |
| C16 | 0.25156 (16) | 0.04526 (5) | 0.48282 (11) | 0.0233 (2) | |
| C17 | 0.2150 (2) | −0.11468 (6) | 0.39687 (16) | 0.0402 (3) | |
| H17A | 0.081819 | −0.115295 | 0.339800 | 0.060* | |
| H17B | 0.224727 | −0.147324 | 0.457681 | 0.060* | |
| H17C | 0.323533 | −0.117515 | 0.343293 | 0.060* |