| x | y | z | Uiso*/Ueq | ||
| Sn1 | 0.670329 (15) | 0.378196 (13) | 0.343774 (11) | 0.01570 (6) | |
| S1 | 0.14249 (6) | 0.55757 (6) | 0.27483 (5) | 0.02139 (12) | |
| S2 | 0.54381 (7) | 0.07411 (6) | 0.72375 (5) | 0.02716 (14) | |
| N1 | 0.65080 (18) | 0.52567 (17) | 0.13746 (14) | 0.0154 (4) | |
| N2 | 0.88281 (18) | 0.34503 (16) | 0.22361 (14) | 0.0137 (4) | |
| N3 | 0.90522 (19) | 0.26172 (17) | 0.44304 (14) | 0.0166 (4) | |
| N4 | 1.26459 (19) | −0.03774 (18) | −0.05850 (15) | 0.0184 (4) | |
| N5 | 0.4323 (2) | 0.45490 (19) | 0.32114 (15) | 0.0241 (4) | |
| N6 | 0.5991 (2) | 0.2807 (2) | 0.51867 (15) | 0.0256 (4) | |
| C1 | 0.6332 (2) | 0.1957 (2) | 0.3225 (2) | 0.0232 (5) | |
| H1A | 0.6343 | 0.2139 | 0.2434 | 0.035* | |
| H1B | 0.5391 | 0.1673 | 0.3536 | 0.035* | |
| H1C | 0.7091 | 0.1210 | 0.3606 | 0.035* | |
| C2 | 0.7301 (2) | 0.5579 (2) | 0.35758 (18) | 0.0201 (5) | |
| H2A | 0.7350 | 0.5426 | 0.4359 | 0.030* | |
| H2B | 0.6583 | 0.6369 | 0.3198 | 0.030* | |
| H2C | 0.8247 | 0.5779 | 0.3235 | 0.030* | |
| C3 | 0.5515 (2) | 0.6360 (2) | 0.09447 (18) | 0.0183 (4) | |
| H3 | 0.4899 | 0.6621 | 0.1439 | 0.022* | |
| C4 | 0.5342 (2) | 0.7135 (2) | −0.01779 (18) | 0.0200 (5) | |
| H4 | 0.4632 | 0.7915 | −0.0447 | 0.024* | |
| C5 | 0.6229 (2) | 0.6748 (2) | −0.08986 (17) | 0.0185 (4) | |
| H5 | 0.6121 | 0.7244 | −0.1675 | 0.022* | |
| C6 | 0.7274 (2) | 0.5631 (2) | −0.04746 (17) | 0.0166 (4) | |
| H6 | 0.7900 | 0.5355 | −0.0956 | 0.020* | |
| C7 | 0.7396 (2) | 0.4917 (2) | 0.06618 (17) | 0.0142 (4) | |
| C8 | 0.8551 (2) | 0.3767 (2) | 0.11653 (17) | 0.0138 (4) | |
| C9 | 0.9287 (2) | 0.3065 (2) | 0.05728 (17) | 0.0152 (4) | |
| H9 | 0.9077 | 0.3327 | −0.0188 | 0.018* | |
| C10 | 1.0339 (2) | 0.1968 (2) | 0.11041 (17) | 0.0146 (4) | |
| C11 | 1.0643 (2) | 0.1662 (2) | 0.22092 (17) | 0.0155 (4) | |
| H11 | 1.1366 | 0.0935 | 0.2594 | 0.019* | |
| C12 | 0.9879 (2) | 0.2429 (2) | 0.27423 (17) | 0.0142 (4) | |
| C13 | 1.0163 (2) | 0.2199 (2) | 0.39065 (17) | 0.0158 (4) | |
| C14 | 1.1508 (2) | 0.1658 (2) | 0.43977 (18) | 0.0186 (5) | |
| H14 | 1.2260 | 0.1346 | 0.4015 | 0.022* | |
| C15 | 1.1733 (2) | 0.1583 (2) | 0.54597 (18) | 0.0206 (5) | |
| H15 | 1.2647 | 0.1238 | 0.5811 | 0.025* | |
| C16 | 1.0606 (2) | 0.2018 (2) | 0.59894 (18) | 0.0214 (5) | |
| H16 | 1.0731 | 0.1974 | 0.6716 | 0.026* | |
| C17 | 0.9282 (2) | 0.2523 (2) | 0.54579 (18) | 0.0202 (5) | |
| H17 | 0.8509 | 0.2813 | 0.5837 | 0.024* | |
| C18 | 1.1117 (2) | 0.1161 (2) | 0.05122 (17) | 0.0148 (4) | |
| C19 | 1.1493 (2) | 0.1789 (2) | −0.05975 (17) | 0.0165 (4) | |
| H19 | 1.1225 | 0.2753 | −0.1005 | 0.020* | |
| C20 | 1.2262 (2) | 0.0990 (2) | −0.11010 (17) | 0.0172 (4) | |
| H20 | 1.2531 | 0.1439 | −0.1853 | 0.021* | |
| C21 | 1.2265 (2) | −0.0968 (2) | 0.04727 (18) | 0.0176 (4) | |
| H21 | 1.2523 | −0.1940 | 0.0853 | 0.021* | |
| C22 | 1.1520 (2) | −0.0258 (2) | 0.10523 (17) | 0.0156 (4) | |
| H22 | 1.1286 | −0.0733 | 0.1809 | 0.019* | |
| C23 | 0.3116 (2) | 0.4974 (2) | 0.30293 (17) | 0.0173 (4) | |
| C24 | 0.5756 (2) | 0.1937 (2) | 0.60383 (18) | 0.0198 (5) |