| x | y | z | Uiso*/Ueq | ||
| C1 | 0.7000 (2) | 0.9558 (2) | 0.65000 (10) | 0.0433 (7) | |
| C2 | 0.6194 (2) | 1.0425 (3) | 0.64171 (11) | 0.0523 (8) | |
| C3 | 0.5315 (3) | 1.0634 (3) | 0.67144 (13) | 0.0659 (9) | |
| H3 | 0.4769 | 1.1206 | 0.6646 | 0.079* | |
| C4 | 0.5255 (3) | 1.0015 (4) | 0.70975 (13) | 0.0707 (10) | |
| H4 | 0.4661 | 1.0161 | 0.7288 | 0.085* | |
| C5 | 0.6075 (3) | 0.9147 (3) | 0.72156 (11) | 0.0584 (9) | |
| C6 | 0.6961 (2) | 0.8920 (3) | 0.69134 (10) | 0.0478 (7) | |
| C7 | 0.7785 (3) | 0.8061 (3) | 0.70421 (10) | 0.0552 (8) | |
| H7 | 0.8381 | 0.7905 | 0.6854 | 0.066* | |
| C8 | 0.7725 (3) | 0.7459 (3) | 0.74356 (11) | 0.0708 (10) | |
| H8 | 0.8279 | 0.6904 | 0.7513 | 0.085* | |
| C9 | 0.6840 (3) | 0.7671 (4) | 0.77209 (12) | 0.0820 (12) | |
| H9 | 0.6796 | 0.7246 | 0.7986 | 0.098* | |
| C10 | 0.6041 (3) | 0.8493 (4) | 0.76161 (12) | 0.0774 (11) | |
| H10 | 0.5457 | 0.8630 | 0.7812 | 0.093* | |
| C11 | 0.7905 (2) | 0.9244 (2) | 0.61686 (9) | 0.0422 (7) | |
| H11 | 0.8033 | 0.8363 | 0.6189 | 0.051* | |
| C12 | 0.6680 (3) | 0.8576 (3) | 0.55808 (11) | 0.0599 (9) | |
| H12A | 0.6106 | 0.8529 | 0.5806 | 0.072* | |
| H12B | 0.7044 | 0.7787 | 0.5564 | 0.072* | |
| C13 | 0.6143 (3) | 0.8861 (3) | 0.51400 (13) | 0.0728 (11) | |
| H13 | 0.5776 | 0.9657 | 0.5166 | 0.087* | |
| C14 | 0.7021 (4) | 0.8968 (4) | 0.47882 (13) | 0.0945 (14) | |
| H14A | 0.6680 | 0.9242 | 0.4515 | 0.113* | |
| H14B | 0.7353 | 0.8175 | 0.4736 | 0.113* | |
| C15 | 0.7918 (3) | 0.9860 (4) | 0.49260 (11) | 0.0828 (12) | |
| H15A | 0.8513 | 0.9851 | 0.4709 | 0.099* | |
| H15B | 0.7605 | 1.0676 | 0.4933 | 0.099* | |
| C16 | 0.8395 (3) | 0.9559 (3) | 0.53738 (10) | 0.0633 (9) | |
| H16A | 0.8776 | 0.8780 | 0.5361 | 0.076* | |
| H16B | 0.8936 | 1.0176 | 0.5457 | 0.076* | |
| C17 | 0.5250 (4) | 0.7925 (3) | 0.50331 (16) | 0.1061 (16) | |
| H17A | 0.4876 | 0.8153 | 0.4765 | 0.159* | |
| H17B | 0.4719 | 0.7892 | 0.5270 | 0.159* | |
| H17C | 0.5590 | 0.7139 | 0.4996 | 0.159* | |
| C18 | 0.9014 (2) | 0.9868 (3) | 0.62676 (9) | 0.0428 (7) | |
| C19 | 1.0000 (2) | 0.9224 (3) | 0.62142 (9) | 0.0472 (7) | |
| H19 | 0.9988 | 0.8410 | 0.6128 | 0.057* | |
| C20 | 1.0999 (3) | 0.9808 (3) | 0.62900 (10) | 0.0553 (8) | |
| C21 | 1.1060 (3) | 1.1004 (4) | 0.64166 (12) | 0.0710 (10) | |
| H21 | 1.1746 | 1.1379 | 0.6463 | 0.085* | |
| C22 | 1.0079 (3) | 1.1635 (3) | 0.64731 (13) | 0.0748 (10) | |
| H22 | 1.0099 | 1.2448 | 0.6560 | 0.090* | |
| C23 | 0.9067 (3) | 1.1075 (3) | 0.64020 (11) | 0.0584 (8) | |
| H23 | 0.8410 | 1.1512 | 0.6445 | 0.070* | |
| N1 | 0.7505 (2) | 0.9505 (2) | 0.57076 (7) | 0.0469 (6) | |
| N2 | 1.2039 (3) | 0.9098 (4) | 0.62304 (11) | 0.0788 (9) | |
| O1 | 0.61885 (19) | 1.11174 (19) | 0.60442 (8) | 0.0645 (6) | |
| H1 | 0.6631 | 1.0833 | 0.5865 | 0.097* | |
| O2 | 1.1967 (2) | 0.8052 (3) | 0.61087 (11) | 0.1051 (10) | |
| O3 | 1.2920 (2) | 0.9589 (3) | 0.63113 (13) | 0.1305 (14) |