| x | y | z | Uiso*/Ueq | ||
| C1 | 0.2549 (6) | 0.32808 (15) | −0.0285 (6) | 0.0669 (12) | |
| C2 | 0.2360 (6) | 0.33934 (17) | −0.1918 (6) | 0.0778 (14) | |
| H2 | 0.311900 | 0.355578 | −0.207042 | 0.093* | |
| C3 | 0.1029 (7) | 0.32600 (17) | −0.3309 (7) | 0.0825 (15) | |
| H3 | 0.089065 | 0.333320 | −0.441041 | 0.099* | |
| C4 | −0.0110 (6) | 0.30184 (16) | −0.3096 (6) | 0.0763 (14) | |
| H4 | −0.100010 | 0.293249 | −0.405677 | 0.092* | |
| C5 | 0.0054 (6) | 0.29044 (15) | −0.1498 (6) | 0.0722 (13) | |
| H5 | −0.071951 | 0.274308 | −0.137015 | 0.087* | |
| C6 | 0.1408 (5) | 0.30337 (14) | −0.0042 (5) | 0.0626 (11) | |
| C7 | 0.1836 (6) | 0.29535 (14) | 0.1732 (6) | 0.0673 (12) | |
| H7 | 0.122120 | 0.279321 | 0.212083 | 0.081* | |
| C8 | 0.3227 (5) | 0.31338 (13) | 0.2798 (5) | 0.0609 (11) | |
| C9 | 0.3969 (6) | 0.31034 (15) | 0.4648 (6) | 0.0682 (12) | |
| H9 | 0.350312 | 0.292242 | 0.514847 | 0.082* | |
| C10 | 0.5265 (6) | 0.33107 (14) | 0.5712 (6) | 0.0633 (12) | |
| H10 | 0.571084 | 0.350331 | 0.523168 | 0.076* | |
| C11 | 0.6030 (5) | 0.32555 (13) | 0.7581 (5) | 0.0586 (11) | |
| C12 | 0.5852 (6) | 0.28800 (14) | 0.8336 (6) | 0.0659 (12) | |
| H12 | 0.521274 | 0.266825 | 0.763600 | 0.079* | |
| C13 | 0.6595 (6) | 0.28137 (15) | 1.0084 (6) | 0.0702 (13) | |
| H13 | 0.646816 | 0.256223 | 1.056735 | 0.084* | |
| C14 | 0.7527 (6) | 0.31322 (16) | 1.1085 (6) | 0.0718 (13) | |
| C15 | 0.7743 (6) | 0.35085 (15) | 1.0435 (6) | 0.0694 (13) | |
| H15 | 0.836300 | 0.371959 | 1.115842 | 0.083* | |
| C16 | 0.7016 (5) | 0.35672 (13) | 0.8677 (5) | 0.0585 (11) | |
| C17 | 0.6526 (6) | 0.45543 (14) | 0.9821 (6) | 0.0688 (13) | |
| C18 | 0.5818 (8) | 0.43930 (18) | 1.0789 (7) | 0.0899 (17) | |
| H18 | 0.505581 | 0.418355 | 1.033546 | 0.108* | |
| C19 | 0.6226 (9) | 0.4539 (2) | 1.2444 (9) | 0.106 (2) | |
| H19 | 0.574503 | 0.442786 | 1.310278 | 0.128* | |
| C20 | 0.7344 (9) | 0.4848 (2) | 1.3093 (9) | 0.109 (2) | |
| H20 | 0.762946 | 0.494415 | 1.420623 | 0.131* | |
| C21 | 0.8042 (9) | 0.5017 (2) | 1.2151 (9) | 0.109 (2) | |
| H21 | 0.878624 | 0.523052 | 1.260868 | 0.130* | |
| C22 | 0.7647 (7) | 0.48710 (16) | 1.0491 (7) | 0.0872 (16) | |
| H22 | 0.812980 | 0.498474 | 0.983836 | 0.105* | |
| C23 | 0.8877 (6) | 0.40504 (16) | 0.8143 (7) | 0.0763 (14) | |
| H23A | 0.925473 | 0.380835 | 0.773623 | 0.092* | |
| H23B | 0.882648 | 0.428675 | 0.740500 | 0.092* | |
| C24 | 1.0039 (6) | 0.41494 (15) | 0.9891 (7) | 0.0764 (14) | |
| C25 | 1.0953 (7) | 0.42202 (17) | 1.1328 (8) | 0.0886 (17) | |
| C26 | 1.2031 (8) | 0.4310 (2) | 1.3114 (8) | 0.117 (2) | |
| H26A | 1.143024 | 0.438114 | 1.374590 | 0.175* | |
| H26B | 1.270375 | 0.454214 | 1.315234 | 0.175* | |
| H26C | 1.266516 | 0.406545 | 1.361637 | 0.175* | |
| N1 | 0.7255 (4) | 0.39583 (10) | 0.7947 (5) | 0.0613 (10) | |
| O1 | 0.4505 (4) | 0.41733 (11) | 0.7156 (4) | 0.0851 (11) | |
| O2 | 0.6400 (5) | 0.46681 (11) | 0.6790 (5) | 0.0949 (12) | |
| S1 | 0.40923 (16) | 0.34048 (5) | 0.16627 (16) | 0.0776 (5) | |
| S2 | 0.60508 (16) | 0.43535 (4) | 0.77698 (15) | 0.0715 (4) | |
| F1 | 0.8245 (4) | 0.30760 (10) | 1.2817 (3) | 0.0982 (10) |