| x | y | z | Uiso*/Ueq | ||
| C1 | 0.0009 (4) | 0.7101 (4) | 0.49099 (19) | 0.0358 (6) | |
| H1 | 0.0564 | 0.6478 | 0.5456 | 0.043* | |
| C2 | −0.1423 (5) | 0.8730 (4) | 0.4948 (2) | 0.0402 (7) | |
| H2 | −0.1990 | 0.9378 | 0.5502 | 0.048* | |
| C3 | −0.1821 (5) | 0.9178 (4) | 0.4006 (2) | 0.0383 (7) | |
| H3 | −0.2725 | 1.0200 | 0.3788 | 0.046* | |
| C4 | −0.0578 (4) | 0.7640 (3) | 0.24350 (18) | 0.0260 (5) | |
| C5 | 0.1109 (5) | 0.6225 (4) | 0.1068 (2) | 0.0381 (7) | |
| H5 | 0.2239 | 0.5397 | 0.0758 | 0.046* | |
| C6 | −0.0462 (5) | 0.7197 (4) | 0.0532 (2) | 0.0388 (7) | |
| H6 | −0.0368 | 0.7019 | −0.0137 | 0.047* | |
| C7 | 0.5004 (4) | 0.6931 (3) | 0.4694 (2) | 0.0312 (6) | |
| C8 | 0.2476 (4) | 0.1598 (3) | 0.21816 (19) | 0.0309 (6) | |
| C9 | 0.6045 (4) | 0.3004 (4) | 0.1046 (2) | 0.0369 (7) | |
| C13 | −0.2187 (4) | 0.8625 (3) | 0.18960 (19) | 0.0311 (6) | |
| H13 | −0.3319 | 0.9454 | 0.2206 | 0.037* | |
| Cd1 | 0.5000 | 0.0000 | 0.0000 | 0.02922 (9) | |
| Cd2 | 0.35673 (3) | 0.47371 (2) | 0.314014 (13) | 0.02935 (8) | |
| N1 | 0.5156 (4) | 0.6693 (3) | 0.55123 (18) | 0.0419 (6) | |
| N2 | 0.5526 (4) | 0.2304 (3) | 0.04926 (19) | 0.0445 (6) | |
| N3 | 0.2614 (4) | 0.2620 (3) | 0.26533 (18) | 0.0438 (6) | |
| N4 | 0.1055 (3) | 0.6441 (3) | 0.20341 (16) | 0.0298 (5) | |
| N5 | 0.0489 (3) | 0.6539 (3) | 0.40006 (16) | 0.0311 (5) | |
| N6 | −0.0646 (3) | 0.7848 (3) | 0.34443 (15) | 0.0292 (5) | |
| N7 | −0.2124 (3) | 0.8392 (3) | 0.09389 (16) | 0.0325 (5) | |
| S1 | 0.67535 (14) | 0.40534 (14) | 0.18169 (7) | 0.0617 (3) | |
| S2 | 0.22912 (12) | 0.01127 (9) | 0.15191 (5) | 0.03591 (17) | |
| S3 | 0.47355 (13) | 0.73397 (10) | 0.35252 (5) | 0.04143 (19) |