| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| C1 | 0.7141 (2) | 0.64416 (6) | 0.53276 (16) | 0.0782 (7) | |
| C2 | 0.6743 (3) | 0.69557 (7) | 0.5055 (2) | 0.1055 (10) | |
| H2 | 0.611424 | 0.704923 | 0.420704 | 0.127* | |
| C3 | 0.7286 (3) | 0.73300 (5) | 0.6050 (3) | 0.1127 (11) | |
| H3 | 0.701996 | 0.767393 | 0.586823 | 0.135* | |
| C4 | 0.8226 (3) | 0.71902 (7) | 0.7318 (2) | 0.1109 (11) | |
| H4 | 0.858902 | 0.744059 | 0.798407 | 0.133* | |
| C5 | 0.8623 (3) | 0.66761 (8) | 0.75906 (17) | 0.1018 (9) | |
| H5 | 0.925238 | 0.658254 | 0.843872 | 0.122* | |
| C6 | 0.8081 (2) | 0.63018 (5) | 0.65953 (18) | 0.0788 (7) | |
| S1' | 0.8669 (7) | 0.56832 (19) | 0.7105 (5) | 0.0855 (14) | 0.243 (4) |
| C7' | 0.709 (3) | 0.5902 (6) | 0.4679 (19) | 0.103 (8) | 0.243 (4) |
| H7' | 0.649984 | 0.584659 | 0.378833 | 0.124* | 0.243 (4) |
| C8' | 0.790 (5) | 0.5504 (7) | 0.539 (2) | 0.051 (5) | 0.243 (4) |
| S1 | 0.6512 (2) | 0.59509 (5) | 0.41950 (14) | 0.0758 (4) | 0.757 (4) |
| C7 | 0.8282 (9) | 0.5758 (2) | 0.6526 (7) | 0.0900 (18) | 0.757 (4) |
| H7 | 0.893320 | 0.557894 | 0.724278 | 0.108* | 0.757 (4) |
| C8 | 0.7498 (15) | 0.5511 (3) | 0.5389 (9) | 0.067 (3) | 0.757 (4) |
| C9 | 0.7644 (3) | 0.49638 (9) | 0.5064 (3) | 0.0754 (6) | |
| H9 | 0.808242 | 0.474482 | 0.579001 | 0.090* | |
| C10 | 0.6922 (3) | 0.47259 (9) | 0.3953 (3) | 0.0741 (6) | |
| H10 | 0.632873 | 0.492988 | 0.325994 | 0.089* | |
| C11 | 0.6936 (3) | 0.41711 (8) | 0.3671 (2) | 0.0673 (6) | |
| C12 | 0.7752 (4) | 0.38326 (10) | 0.4678 (3) | 0.0976 (9) | |
| H12 | 0.829122 | 0.396833 | 0.551708 | 0.117* | |
| C13 | 0.7790 (5) | 0.33108 (10) | 0.4481 (3) | 0.1019 (10) | |
| H13 | 0.835045 | 0.309475 | 0.516146 | 0.122* | |
| C14 | 0.6980 (4) | 0.31212 (9) | 0.3256 (3) | 0.0837 (7) | |
| C15 | 0.6143 (3) | 0.34215 (8) | 0.2231 (3) | 0.0711 (6) | |
| H15 | 0.557999 | 0.327509 | 0.141557 | 0.085* | |
| C16 | 0.6145 (3) | 0.39533 (7) | 0.2428 (2) | 0.0578 (5) | |
| C17 | 0.6983 (2) | 0.40434 (7) | −0.0853 (2) | 0.0545 (5) | |
| C18 | 0.8053 (3) | 0.44596 (9) | −0.0912 (3) | 0.0739 (6) | |
| H18 | 0.770751 | 0.478886 | −0.069161 | 0.089* | |
| C19 | 0.9636 (3) | 0.43766 (13) | −0.1303 (3) | 0.0927 (8) | |
| H19 | 1.037422 | 0.465199 | −0.134587 | 0.111* | |
| C20 | 1.0139 (3) | 0.38892 (15) | −0.1632 (3) | 0.0947 (9) | |
| H20 | 1.121259 | 0.383777 | −0.189882 | 0.114* | |
| C21 | 0.9072 (4) | 0.34806 (12) | −0.1569 (3) | 0.0888 (8) | |
| H21 | 0.942294 | 0.315210 | −0.179119 | 0.107* | |
| C22 | 0.7481 (3) | 0.35538 (9) | −0.1179 (2) | 0.0689 (6) | |
| H22 | 0.675016 | 0.327657 | −0.113642 | 0.083* | |
| N1 | 0.5283 (2) | 0.42741 (6) | 0.1368 (2) | 0.0616 (4) | |
| O1 | 0.40697 (18) | 0.36642 (5) | −0.05058 (18) | 0.0706 (4) | |
| O2 | 0.42235 (19) | 0.45927 (5) | −0.09632 (17) | 0.0674 (4) | |
| F1 | 0.6977 (3) | 0.26050 (5) | 0.3036 (2) | 0.1171 (6) | |
| S2 | 0.49738 (6) | 0.41360 (2) | −0.03136 (6) | 0.05557 (17) | |
| H1N | 0.545 (3) | 0.4587 (6) | 0.147 (2) | 0.067* |