| x | y | z | Uiso*/Ueq | ||
| S1 | 1.18114 (5) | 0.46635 (3) | 0.90911 (3) | 0.03024 (12) | |
| Na2 | 1.07043 (8) | 0.10172 (5) | 0.58208 (5) | 0.03309 (19) | |
| O3 | 1.02142 (14) | 0.26904 (9) | 0.58507 (8) | 0.0319 (3) | |
| O4 | 1.12279 (14) | 0.55994 (10) | 0.89339 (9) | 0.0394 (3) | |
| O5 | 1.12432 (16) | 0.40982 (11) | 0.96284 (9) | 0.0444 (4) | |
| O6 | 1.32483 (13) | 0.46752 (10) | 0.93467 (9) | 0.0395 (3) | |
| N7 | 1.18687 (17) | 0.18141 (11) | 0.71220 (10) | 0.0315 (4) | |
| N8 | 0.78852 (16) | 0.40512 (11) | 0.56663 (9) | 0.0291 (3) | |
| N9 | 0.85965 (17) | 0.32740 (12) | 0.43831 (10) | 0.0363 (4) | |
| N10 | 0.49005 (19) | 0.36242 (14) | 0.62557 (13) | 0.0472 (5) | |
| N11 | 1.2229 (2) | −0.03275 (15) | 0.63619 (14) | 0.0582 (6) | |
| C12 | 1.05317 (18) | 0.31647 (13) | 0.65748 (11) | 0.0261 (4) | |
| C13 | 1.00738 (18) | 0.40634 (12) | 0.66745 (11) | 0.0269 (4) | |
| C14 | 1.04797 (18) | 0.44926 (13) | 0.74581 (11) | 0.0272 (4) | |
| H14 | 1.014363 | 0.510196 | 0.752534 | 0.033* | |
| C15 | 1.13363 (18) | 0.40683 (13) | 0.81249 (11) | 0.0267 (4) | |
| C16 | 1.18340 (18) | 0.31472 (13) | 0.80365 (11) | 0.0275 (4) | |
| C17 | 1.2732 (2) | 0.26440 (14) | 0.86880 (12) | 0.0349 (5) | |
| H17 | 1.301928 | 0.291025 | 0.922443 | 0.042* | |
| C18 | 1.3174 (2) | 0.17810 (15) | 0.85359 (13) | 0.0421 (5) | |
| H18 | 1.378379 | 0.144070 | 0.896296 | 0.051* | |
| C19 | 1.2722 (2) | 0.13945 (14) | 0.77409 (13) | 0.0388 (5) | |
| H19 | 1.305452 | 0.079314 | 0.764561 | 0.047* | |
| C20 | 1.14255 (18) | 0.26954 (12) | 0.72610 (11) | 0.0260 (4) | |
| C21 | 0.91430 (19) | 0.45661 (13) | 0.59585 (12) | 0.0303 (4) | |
| H21A | 0.896845 | 0.521199 | 0.612841 | 0.036* | |
| H21B | 0.956231 | 0.462263 | 0.550483 | 0.036* | |
| C22 | 0.7130 (2) | 0.43493 (15) | 0.48490 (12) | 0.0364 (5) | |
| H22A | 0.716550 | 0.504736 | 0.481568 | 0.044* | |
| H22B | 0.618938 | 0.416526 | 0.475797 | 0.044* | |
| C23 | 0.7636 (2) | 0.39248 (14) | 0.41728 (12) | 0.0324 (4) | |
| C24 | 0.7072 (2) | 0.42029 (16) | 0.33616 (13) | 0.0409 (5) | |
| H24 | 0.640408 | 0.467689 | 0.323134 | 0.049* | |
| C25 | 0.7503 (2) | 0.37761 (18) | 0.27478 (13) | 0.0487 (6) | |
| H25 | 0.713422 | 0.395451 | 0.218858 | 0.058* | |
| C26 | 0.8473 (2) | 0.30886 (17) | 0.29556 (14) | 0.0475 (6) | |
| H26 | 0.877040 | 0.277717 | 0.254261 | 0.057* | |
| C27 | 0.9004 (2) | 0.28629 (17) | 0.37764 (14) | 0.0437 (5) | |
| H27 | 0.968416 | 0.239856 | 0.392049 | 0.052* | |
| C28 | 0.7092 (2) | 0.41116 (14) | 0.62489 (12) | 0.0329 (4) | |
| H28A | 0.666499 | 0.474147 | 0.619956 | 0.040* | |
| H28B | 0.768646 | 0.405127 | 0.681603 | 0.040* | |
| C29 | 0.60371 (19) | 0.33608 (14) | 0.61095 (12) | 0.0313 (4) | |
| C30 | 0.6250 (2) | 0.24534 (14) | 0.58610 (13) | 0.0375 (5) | |
| H30 | 0.706913 | 0.229419 | 0.575984 | 0.045* | |
| C31 | 0.5256 (2) | 0.17819 (16) | 0.57619 (13) | 0.0448 (5) | |
| H31 | 0.537800 | 0.115726 | 0.558990 | 0.054* | |
| C32 | 0.4090 (2) | 0.20405 (19) | 0.59181 (15) | 0.0523 (6) | |
| H32 | 0.338984 | 0.159710 | 0.586228 | 0.063* | |
| C33 | 0.3958 (2) | 0.2952 (2) | 0.61563 (18) | 0.0590 (7) | |
| H33 | 0.314422 | 0.312303 | 0.625879 | 0.071* | |
| C34 | 1.3112 (3) | −0.07824 (16) | 0.63605 (14) | 0.0474 (6) | |
| C35 | 1.4259 (3) | −0.1369 (2) | 0.6367 (2) | 0.0806 (10) | |
| H35A | 1.481852 | −0.103827 | 0.608024 | 0.121* | |
| H35B | 1.395569 | −0.196938 | 0.608878 | 0.121* | |
| H35C | 1.477330 | −0.149253 | 0.693795 | 0.121* | |
| H3 | 0.958 (2) | 0.2949 (17) | 0.5457 (16) | 0.051 (7)* |