| x | y | z | Uiso*/Ueq | ||
| C1 | 0.70413 (11) | 0.71666 (18) | 0.13255 (8) | 0.0336 (3) | |
| C2 | 0.65511 (11) | 0.79413 (17) | 0.05905 (7) | 0.0314 (3) | |
| C3 | 0.70228 (12) | 0.92642 (19) | 0.02686 (8) | 0.0380 (3) | |
| H3A | 0.7667 | 0.9764 | 0.0533 | 0.046* | |
| C4 | 0.65510 (14) | 0.9856 (2) | −0.04399 (8) | 0.0453 (4) | |
| H4A | 0.6879 | 1.0748 | −0.0662 | 0.054* | |
| C5 | 0.56034 (14) | 0.9144 (2) | −0.08206 (8) | 0.0436 (4) | |
| H5A | 0.5286 | 0.9546 | −0.1305 | 0.052* | |
| C6 | 0.51179 (13) | 0.7853 (2) | −0.05009 (8) | 0.0420 (4) | |
| H6A | 0.4460 | 0.7385 | −0.0761 | 0.050* | |
| C7 | 0.55897 (12) | 0.72392 (18) | 0.01989 (8) | 0.0361 (3) | |
| H7A | 0.5260 | 0.6339 | 0.0414 | 0.043* | |
| C8 | 0.78651 (11) | 0.81396 (18) | 0.19059 (8) | 0.0339 (3) | |
| H8A | 0.8385 | 0.8744 | 0.1644 | 0.041* | |
| C9 | 0.72052 (11) | 0.94044 (17) | 0.22728 (7) | 0.0297 (3) | |
| C10 | 0.72302 (12) | 1.11045 (18) | 0.21167 (8) | 0.0370 (3) | |
| H10A | 0.7685 | 1.1508 | 0.1790 | 0.044* | |
| C11 | 0.65930 (13) | 1.22179 (18) | 0.24361 (9) | 0.0421 (4) | |
| H11A | 0.6615 | 1.3376 | 0.2327 | 0.051* | |
| C12 | 0.59250 (12) | 1.16418 (19) | 0.29135 (8) | 0.0396 (4) | |
| H12A | 0.5489 | 1.2403 | 0.3129 | 0.048* | |
| C13 | 0.58976 (12) | 0.99566 (19) | 0.30736 (8) | 0.0378 (3) | |
| H13A | 0.5441 | 0.9557 | 0.3399 | 0.045* | |
| C14 | 0.65372 (11) | 0.88458 (18) | 0.27584 (8) | 0.0334 (3) | |
| H14A | 0.6519 | 0.7691 | 0.2875 | 0.040* | |
| C15 | 0.91952 (11) | 0.72896 (19) | 0.30593 (8) | 0.0330 (3) | |
| C16 | 0.95263 (11) | 0.59902 (19) | 0.35825 (8) | 0.0346 (3) | |
| C17 | 1.02943 (11) | 0.6351 (2) | 0.42183 (8) | 0.0393 (4) | |
| H17A | 1.0524 | 0.5485 | 0.4570 | 0.047* | |
| C18 | 1.07393 (12) | 0.7936 (2) | 0.43580 (8) | 0.0412 (4) | |
| C19 | 1.04216 (12) | 0.9204 (2) | 0.38448 (8) | 0.0409 (4) | |
| H19A | 1.0725 | 1.0289 | 0.3929 | 0.049* | |
| C20 | 0.96492 (11) | 0.88712 (19) | 0.32004 (8) | 0.0375 (3) | |
| H20A | 0.9429 | 0.9745 | 0.2851 | 0.045* | |
| C21 | 0.90500 (13) | 0.4262 (2) | 0.34587 (9) | 0.0442 (4) | |
| H21A | 0.9374 | 0.3535 | 0.3875 | 0.066* | |
| H21B | 0.9201 | 0.3810 | 0.2985 | 0.066* | |
| H21C | 0.8266 | 0.4318 | 0.3435 | 0.066* | |
| C22 | 1.19345 (16) | 0.9696 (3) | 0.52047 (11) | 0.0690 (6) | |
| H22A | 1.2440 | 0.9640 | 0.5686 | 0.103* | |
| H22B | 1.1358 | 1.0496 | 0.5244 | 0.103* | |
| H22C | 1.2322 | 1.0058 | 0.4810 | 0.103* | |
| N1 | 0.84386 (10) | 0.69119 (16) | 0.24129 (7) | 0.0412 (3) | |
| H1A | 0.8302 | 0.5852 | 0.2308 | 0.049* | |
| O1 | 0.67637 (9) | 0.57676 (13) | 0.14827 (6) | 0.0477 (3) | |
| O2 | 1.14758 (10) | 0.80923 (17) | 0.50230 (6) | 0.0612 (4) |