| x | y | z | Uiso*/Ueq | ||
| C2 | 0.1207 (3) | 0.35738 (15) | −0.0118 (4) | 0.0175 (6) | |
| H2 | 0.0968 | 0.4100 | −0.0215 | 0.021* | |
| C3 | 0.0078 (3) | 0.30408 (17) | −0.0595 (4) | 0.0187 (6) | |
| H3 | −0.0918 | 0.3199 | −0.1035 | 0.022* | |
| C4 | 0.0429 (3) | 0.22795 (15) | −0.0418 (4) | 0.0155 (5) | |
| H4 | −0.0333 | 0.1909 | −0.0724 | 0.019* | |
| C5 | 0.2333 (3) | 0.12642 (15) | 0.0433 (4) | 0.0170 (5) | |
| H5 | 0.1591 | 0.0881 | 0.0155 | 0.020* | |
| C6 | 0.3795 (3) | 0.10627 (15) | 0.1040 (4) | 0.0190 (6) | |
| H6 | 0.4053 | 0.0541 | 0.1199 | 0.023* | |
| C7 | 0.4923 (3) | 0.16273 (16) | 0.1430 (4) | 0.0169 (5) | |
| H7 | 0.5932 | 0.1477 | 0.1821 | 0.020* | |
| C8 | 0.4574 (3) | 0.23944 (15) | 0.1248 (4) | 0.0134 (5) | |
| C9 | 0.3060 (3) | 0.26110 (14) | 0.0660 (3) | 0.0115 (5) | |
| C10 | 0.1928 (3) | 0.20430 (15) | 0.0220 (4) | 0.0132 (5) | |
| N1 | 0.2614 (3) | 0.33639 (13) | 0.0471 (3) | 0.0143 (5) | |
| H1 | 0.326 (4) | 0.369 (2) | 0.080 (5) | 0.029 (10)* | |
| Cl1 | 0.12024 (7) | 0.54723 (4) | 0.76556 (9) | 0.01743 (14) | |
| I1 | 0.629687 (18) | 0.321563 (10) | 0.17166 (2) | 0.01562 (7) | |
| O1 | 0.3734 (3) | 0.48091 (13) | 0.1171 (4) | 0.0404 (6) | |
| H1A | 0.320 (4) | 0.506 (2) | 0.183 (5) | 0.061* | |
| H1B | 0.363 (5) | 0.498 (2) | 0.008 (3) | 0.061* | |
| O2 | 0.1749 (2) | 0.55620 (12) | 0.3282 (3) | 0.0240 (4) | |
| H2A | 0.183 (4) | 0.559 (2) | 0.4461 (15) | 0.036* | |
| H2B | 0.104 (3) | 0.5262 (17) | 0.294 (4) | 0.036* |