| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.22614 (6) | −0.1052 (3) | 0.52846 (14) | 0.0525 (4) | |
| O1 | 0.47152 (17) | 0.8955 (8) | 0.5839 (3) | 0.0431 (9) | |
| O2 | 0.3705 (2) | 0.8166 (9) | 0.3693 (4) | 0.0522 (10) | |
| O3 | 0.4279 (2) | 0.5252 (9) | 0.2694 (3) | 0.0510 (10) | |
| N1 | 0.3653 (2) | 0.7081 (9) | 0.7912 (4) | 0.0376 (9) | |
| N2 | 0.40226 (18) | 0.5540 (8) | 0.5727 (3) | 0.0341 (8) | |
| C1 | 0.3515 (2) | 0.4330 (10) | 0.6175 (4) | 0.0328 (9) | |
| C2 | 0.3181 (2) | 0.2376 (10) | 0.5565 (4) | 0.0357 (10) | |
| H2 | 0.329386 | 0.182454 | 0.481938 | 0.043* | |
| C3 | 0.2688 (2) | 0.1272 (10) | 0.6067 (5) | 0.0394 (11) | |
| C4 | 0.2514 (3) | 0.1981 (12) | 0.7161 (5) | 0.0442 (11) | |
| H4 | 0.217756 | 0.115043 | 0.749633 | 0.053* | |
| C5 | 0.2844 (3) | 0.3931 (11) | 0.7754 (5) | 0.0444 (12) | |
| H5 | 0.273074 | 0.444011 | 0.850445 | 0.053* | |
| C6 | 0.3340 (2) | 0.5161 (10) | 0.7271 (4) | 0.0364 (10) | |
| C7 | 0.4108 (2) | 0.8277 (10) | 0.7453 (4) | 0.0365 (10) | |
| C8 | 0.4309 (2) | 0.7692 (10) | 0.6277 (4) | 0.0346 (10) | |
| C9 | 0.4464 (3) | 1.0300 (12) | 0.8123 (5) | 0.0448 (12) | |
| H9A | 0.446634 | 1.211426 | 0.773475 | 0.067* | |
| H9B | 0.486658 | 0.960415 | 0.819087 | 0.067* | |
| H9C | 0.429315 | 1.051443 | 0.888356 | 0.067* | |
| C10 | 0.4272 (2) | 0.4636 (11) | 0.4646 (4) | 0.0370 (10) | |
| H10A | 0.418454 | 0.262610 | 0.453586 | 0.044* | |
| H10B | 0.470335 | 0.484805 | 0.467859 | 0.044* | |
| C11 | 0.4041 (2) | 0.6255 (10) | 0.3634 (4) | 0.0352 (10) | |
| C12 | 0.4143 (4) | 0.6646 (14) | 0.1619 (5) | 0.0614 (18) | |
| H12A | 0.449004 | 0.769649 | 0.134877 | 0.074* | |
| H12B | 0.381753 | 0.798883 | 0.173224 | 0.074* | |
| C13 | 0.3973 (3) | 0.4535 (14) | 0.0764 (6) | 0.0529 (14) | |
| H13A | 0.430353 | 0.326874 | 0.062697 | 0.079* | |
| H13B | 0.386631 | 0.547199 | 0.005148 | 0.079* | |
| H13C | 0.363703 | 0.346276 | 0.104623 | 0.079* |