| x | y | z | Uiso*/Ueq | ||
| C1 | 0.34424 (9) | 0.10472 (9) | 0.42615 (13) | 0.0383 (3) | |
| C2 | 0.34457 (9) | 0.18018 (9) | 0.52777 (14) | 0.0406 (3) | |
| H2 | 0.3850 | 0.2344 | 0.5240 | 0.049* | |
| C3 | 0.28465 (9) | 0.17335 (9) | 0.63296 (13) | 0.0389 (3) | |
| H3 | 0.2834 | 0.2222 | 0.7020 | 0.047* | |
| C4 | 0.22585 (8) | 0.09028 (8) | 0.63192 (12) | 0.0335 (2) | |
| C5 | 0.23419 (8) | 0.02078 (8) | 0.52553 (12) | 0.0330 (2) | |
| C6 | 0.12671 (8) | −0.02604 (8) | 0.66320 (12) | 0.0332 (2) | |
| C7 | 0.16889 (10) | −0.14643 (8) | 0.46766 (13) | 0.0403 (3) | |
| H7A | 0.1356 | −0.1952 | 0.5182 | 0.048* | |
| H7B | 0.2363 | −0.1683 | 0.4670 | 0.048* | |
| C8 | 0.11655 (12) | −0.13785 (11) | 0.31346 (15) | 0.0547 (4) | |
| H8A | 0.0490 | −0.1186 | 0.3137 | 0.082* | |
| H8B | 0.1181 | −0.1997 | 0.2655 | 0.082* | |
| H8C | 0.1493 | −0.0897 | 0.2629 | 0.082* | |
| C9 | 0.05197 (8) | −0.08407 (8) | 0.72257 (12) | 0.0341 (2) | |
| C10 | 0.05089 (10) | −0.08248 (9) | 0.87147 (13) | 0.0427 (3) | |
| H10 | 0.0986 | −0.0476 | 0.9329 | 0.051* | |
| C11 | −0.02193 (11) | −0.13343 (10) | 0.92665 (15) | 0.0500 (3) | |
| H11 | −0.0225 | −0.1305 | 1.0262 | 0.060* | |
| C12 | −0.08936 (10) | −0.18810 (10) | 0.70402 (15) | 0.0459 (3) | |
| H12 | −0.1370 | −0.2251 | 0.6457 | 0.055* | |
| C13 | −0.02073 (9) | −0.13820 (9) | 0.63755 (13) | 0.0386 (3) | |
| H13 | −0.0233 | −0.1409 | 0.5373 | 0.046* | |
| C14 | 0.40351 (9) | 0.04175 (9) | 0.22118 (14) | 0.0425 (3) | |
| C15 | 0.33767 (10) | 0.04307 (10) | 0.09494 (15) | 0.0488 (3) | |
| H15 | 0.2913 | 0.0930 | 0.0769 | 0.059* | |
| C16 | 0.34062 (10) | −0.03057 (11) | −0.00606 (15) | 0.0508 (3) | |
| H16 | 0.2964 | −0.0299 | −0.0927 | 0.061* | |
| C17 | 0.40900 (10) | −0.10480 (10) | 0.02181 (15) | 0.0479 (3) | |
| C18 | 0.47462 (11) | −0.10467 (11) | 0.14910 (16) | 0.0546 (4) | |
| H18 | 0.5211 | −0.1544 | 0.1679 | 0.066* | |
| C19 | 0.47204 (10) | −0.03162 (11) | 0.24862 (16) | 0.0512 (3) | |
| H19 | 0.5167 | −0.0318 | 0.3348 | 0.061* | |
| C20 | 0.35584 (16) | −0.18189 (16) | −0.2055 (2) | 0.0799 (5) | |
| H20A | 0.2878 | −0.1767 | −0.1920 | 0.120* | |
| H20B | 0.3653 | −0.2416 | −0.2555 | 0.120* | |
| H20C | 0.3727 | −0.1276 | −0.2621 | 0.120* | |
| N1 | 0.29165 (7) | 0.02406 (7) | 0.42238 (11) | 0.0374 (2) | |
| N2 | 0.17080 (7) | −0.05379 (7) | 0.54614 (10) | 0.0340 (2) | |
| N3 | 0.15774 (7) | 0.05932 (7) | 0.71772 (10) | 0.0357 (2) | |
| N4 | −0.09155 (9) | −0.18655 (9) | 0.84645 (13) | 0.0512 (3) | |
| O1 | 0.40353 (7) | 0.11775 (7) | 0.32231 (11) | 0.0511 (2) | |
| O2 | 0.41700 (9) | −0.18162 (9) | −0.06945 (12) | 0.0716 (3) |