| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Sn1 | 0.5000 | 0.204875 (15) | 0.2500 | 0.02382 (11) | |
| C1 | 0.44875 (18) | 0.25591 (16) | 0.3883 (3) | 0.0241 (7) | |
| C2 | 0.4192 (2) | 0.21779 (17) | 0.4754 (3) | 0.0308 (7) | |
| H2A | 0.4214 | 0.1723 | 0.4688 | 0.037* | |
| C3 | 0.3864 (2) | 0.24535 (19) | 0.5721 (4) | 0.0358 (8) | |
| C4 | 0.3826 (2) | 0.31171 (19) | 0.5823 (4) | 0.0376 (9) | |
| H4A | 0.3609 | 0.3307 | 0.6489 | 0.045* | |
| C5 | 0.4109 (2) | 0.35008 (17) | 0.4942 (4) | 0.0301 (7) | |
| C6 | 0.44410 (19) | 0.32238 (16) | 0.3985 (3) | 0.0269 (7) | |
| H6A | 0.4638 | 0.3491 | 0.3395 | 0.032* | |
| C7 | 0.3561 (3) | 0.2031 (2) | 0.6667 (5) | 0.0518 (11) | |
| C8 | 0.4071 (3) | 0.42168 (19) | 0.5053 (4) | 0.0420 (9) | |
| C9 | 0.40171 (18) | 0.14550 (15) | 0.1187 (3) | 0.0225 (6) | |
| C10 | 0.32103 (18) | 0.15735 (15) | 0.1095 (3) | 0.0232 (6) | |
| H10A | 0.3099 | 0.1908 | 0.1654 | 0.028* | |
| C11 | 0.25646 (19) | 0.12090 (15) | 0.0196 (3) | 0.0234 (6) | |
| C12 | 0.27116 (19) | 0.07233 (15) | −0.0643 (3) | 0.0254 (7) | |
| H12A | 0.2272 | 0.0477 | −0.1264 | 0.030* | |
| C13 | 0.3514 (2) | 0.06033 (16) | −0.0559 (3) | 0.0273 (7) | |
| C14 | 0.4159 (2) | 0.09614 (16) | 0.0350 (3) | 0.0270 (7) | |
| H14A | 0.4705 | 0.0869 | 0.0402 | 0.032* | |
| C15 | 0.1714 (2) | 0.13382 (18) | 0.0164 (4) | 0.0315 (8) | |
| C16 | 0.3678 (2) | 0.00755 (19) | −0.1447 (4) | 0.0402 (9) | |
| F1 | 0.3387 (8) | 0.1480 (5) | 0.6254 (12) | 0.110 (5) | 0.510 (14) |
| F2 | 0.2865 (4) | 0.2297 (5) | 0.6815 (9) | 0.060 (3) | 0.510 (14) |
| F3 | 0.4062 (4) | 0.2039 (7) | 0.8017 (6) | 0.098 (4) | 0.510 (14) |
| F1A | 0.3073 (6) | 0.1557 (6) | 0.5899 (12) | 0.074 (3) | 0.490 (14) |
| F2A | 0.3197 (9) | 0.2296 (5) | 0.7385 (15) | 0.151 (6) | 0.490 (14) |
| F3A | 0.4188 (4) | 0.1697 (6) | 0.7542 (13) | 0.122 (5) | 0.490 (14) |
| F4 | 0.3437 (13) | 0.4405 (10) | 0.539 (3) | 0.113 (5) | 0.62 (5) |
| F5 | 0.4721 (11) | 0.4474 (7) | 0.5986 (12) | 0.078 (4) | 0.62 (5) |
| F6 | 0.3982 (8) | 0.4522 (6) | 0.3803 (8) | 0.062 (2) | 0.62 (5) |
| F4A | 0.3656 (14) | 0.4402 (16) | 0.587 (3) | 0.081 (5) | 0.38 (5) |
| F5A | 0.4839 (9) | 0.4429 (9) | 0.574 (2) | 0.064 (4) | 0.38 (5) |
| F6A | 0.3803 (18) | 0.4473 (12) | 0.3853 (13) | 0.094 (8) | 0.38 (5) |
| F7 | 0.16383 (14) | 0.12649 (15) | 0.1440 (2) | 0.0607 (7) | |
| F8 | 0.14807 (14) | 0.19481 (11) | −0.0251 (3) | 0.0595 (7) | |
| F9 | 0.11541 (12) | 0.09611 (11) | −0.0743 (2) | 0.0456 (6) | |
| F10 | 0.3779 (2) | −0.04902 (12) | −0.0768 (3) | 0.0724 (8) | |
| F11 | 0.30798 (17) | 0.00107 (16) | −0.2707 (3) | 0.0828 (10) | |
| F12 | 0.43615 (16) | 0.01590 (12) | −0.1746 (3) | 0.0568 (7) |