| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.54671 (11) | −0.14057 (9) | 0.86494 (8) | 0.0837 (3) | |
| N1 | 0.1470 (2) | 0.23302 (15) | 0.43169 (16) | 0.0372 (4) | |
| N2 | 0.0876 (3) | 0.35676 (17) | 0.43461 (17) | 0.0422 (4) | |
| N3 | 0.3643 (3) | 0.53956 (19) | 0.2180 (2) | 0.0510 (5) | |
| O1 | 0.1405 (2) | −0.01201 (16) | 0.31361 (15) | 0.0534 (4) | |
| H1 | 0.1202 | 0.0663 | 0.3150 | 0.080* | |
| O2 | −0.0068 (3) | 0.53476 (15) | 0.32927 (15) | 0.0574 (5) | |
| O3 | 0.4103 (3) | 0.54714 (19) | 0.34314 (18) | 0.0735 (5) | |
| O4 | 0.4446 (3) | 0.6178 (2) | 0.1575 (2) | 0.0898 (7) | |
| C1 | 0.2638 (3) | 0.05581 (19) | 0.5597 (2) | 0.0383 (4) | |
| C2 | 0.2290 (3) | −0.0378 (2) | 0.4431 (2) | 0.0428 (5) | |
| C3 | 0.2854 (3) | −0.1637 (2) | 0.4603 (3) | 0.0543 (6) | |
| H3 | 0.2585 | −0.2270 | 0.3837 | 0.065* | |
| C4 | 0.3798 (4) | −0.1956 (2) | 0.5886 (3) | 0.0615 (7) | |
| H4 | 0.4185 | −0.2796 | 0.5990 | 0.074* | |
| C5 | 0.4176 (3) | −0.1023 (3) | 0.7029 (3) | 0.0551 (6) | |
| C6 | 0.3583 (3) | 0.0212 (2) | 0.6893 (2) | 0.0463 (5) | |
| H6 | 0.3816 | 0.0820 | 0.7673 | 0.056* | |
| C7 | 0.2062 (3) | 0.18811 (19) | 0.5484 (2) | 0.0377 (4) | |
| H7 | 0.2125 | 0.2412 | 0.6277 | 0.045* | |
| C8 | 0.0525 (3) | 0.4269 (2) | 0.3254 (2) | 0.0404 (5) | |
| C9 | 0.0740 (3) | 0.36796 (19) | 0.19420 (19) | 0.0369 (4) | |
| C10 | 0.2071 (3) | 0.43017 (19) | 0.13654 (19) | 0.0374 (4) | |
| C11 | 0.2035 (3) | 0.3885 (2) | 0.0051 (2) | 0.0461 (5) | |
| H11 | 0.2919 | 0.4344 | −0.0323 | 0.055* | |
| C12 | 0.0674 (4) | 0.2784 (2) | −0.0695 (2) | 0.0529 (6) | |
| H12 | 0.0638 | 0.2488 | −0.1580 | 0.063* | |
| C13 | −0.0624 (4) | 0.2123 (2) | −0.0142 (2) | 0.0573 (6) | |
| H13 | −0.1526 | 0.1366 | −0.0643 | 0.069* | |
| C14 | −0.0606 (4) | 0.2574 (2) | 0.1164 (2) | 0.0516 (6) | |
| H14 | −0.1516 | 0.2126 | 0.1522 | 0.062* | |
| H2 | 0.072 (4) | 0.392 (3) | 0.5126 (18) | 0.080* |