| x | y | z | Uiso*/Ueq | ||
| Cl1 | 0.61088 (4) | 1.16478 (6) | 0.733973 (10) | 0.02817 (10) | |
| S1 | 0.57932 (3) | 0.55765 (5) | 0.591654 (9) | 0.01591 (8) | |
| O1 | 0.90170 (9) | −0.18011 (14) | 0.30285 (3) | 0.01455 (17) | |
| O2 | 0.44294 (10) | 0.45645 (16) | 0.58702 (3) | 0.02007 (19) | |
| O3 | 0.69824 (11) | 0.41862 (18) | 0.60401 (3) | 0.0256 (2) | |
| O4 | 0.58242 (13) | 0.68270 (18) | 0.55696 (3) | 0.0281 (2) | |
| N1 | 1.05293 (11) | 0.97676 (16) | 0.44598 (3) | 0.01308 (18) | |
| C1 | 1.03405 (14) | 1.15606 (19) | 0.46387 (3) | 0.0154 (2) | |
| H1A | 1.1125 | 1.2364 | 0.4755 | 0.018* | |
| C2 | 0.90154 (14) | 1.2210 (2) | 0.46519 (3) | 0.0167 (2) | |
| H2A | 0.8895 | 1.3445 | 0.4773 | 0.020* | |
| C3 | 0.78515 (14) | 1.0976 (2) | 0.44795 (4) | 0.0172 (2) | |
| H3A | 0.6943 | 1.1377 | 0.4486 | 0.021* | |
| C4 | 0.80564 (13) | 0.9157 (2) | 0.42988 (4) | 0.0156 (2) | |
| H4A | 0.7280 | 0.8333 | 0.4186 | 0.019* | |
| C5 | 0.94160 (12) | 0.85327 (18) | 0.42827 (3) | 0.0125 (2) | |
| C6 | 0.96936 (13) | 0.66430 (18) | 0.40911 (3) | 0.0135 (2) | |
| H6A | 1.0627 | 0.6205 | 0.4132 | 0.016* | |
| C7 | 0.86537 (13) | 0.55033 (19) | 0.38569 (3) | 0.0141 (2) | |
| H7A | 0.7730 | 0.5972 | 0.3823 | 0.017* | |
| C8 | 0.88342 (12) | 0.36117 (18) | 0.36522 (3) | 0.01223 (19) | |
| C9 | 0.76163 (12) | 0.2621 (2) | 0.34228 (3) | 0.0150 (2) | |
| H9A | 0.6729 | 0.3189 | 0.3406 | 0.018* | |
| C10 | 0.77130 (12) | 0.0822 (2) | 0.32213 (4) | 0.0148 (2) | |
| H10A | 0.6894 | 0.0186 | 0.3073 | 0.018* | |
| C11 | 0.90392 (12) | −0.00427 (18) | 0.32398 (3) | 0.01176 (19) | |
| C12 | 1.02673 (12) | 0.09169 (19) | 0.34644 (3) | 0.0131 (2) | |
| H12A | 1.1153 | 0.0351 | 0.3478 | 0.016* | |
| C13 | 1.01532 (12) | 0.27234 (19) | 0.36666 (3) | 0.0131 (2) | |
| H13A | 1.0973 | 0.3357 | 0.3815 | 0.016* | |
| C14 | 1.03411 (12) | −0.28231 (19) | 0.30496 (3) | 0.0143 (2) | |
| H14A | 1.0752 | −0.3321 | 0.3318 | 0.017* | |
| H14B | 1.1008 | −0.1893 | 0.2977 | 0.017* | |
| C15 | 1.00046 (14) | −0.4587 (2) | 0.27591 (4) | 0.0183 (2) | |
| H15A | 1.0860 | −0.5317 | 0.2761 | 0.028* | |
| H15B | 0.9593 | −0.4071 | 0.2496 | 0.028* | |
| H15C | 0.9347 | −0.5495 | 0.2836 | 0.028* | |
| C16 | 1.20000 (13) | 0.9193 (2) | 0.44648 (4) | 0.0182 (2) | |
| H16A | 1.2635 | 1.0262 | 0.4590 | 0.027* | |
| H16B | 1.2073 | 0.9000 | 0.4196 | 0.027* | |
| H16C | 1.2247 | 0.7942 | 0.4612 | 0.027* | |
| C17 | 0.59473 (12) | 0.7331 (2) | 0.63174 (3) | 0.0141 (2) | |
| C18 | 0.63847 (13) | 0.6617 (2) | 0.67086 (4) | 0.0172 (2) | |
| H18A | 0.6637 | 0.5250 | 0.6757 | 0.021* | |
| C19 | 0.64444 (13) | 0.7944 (2) | 0.70261 (4) | 0.0186 (2) | |
| H19A | 0.6739 | 0.7480 | 0.7288 | 0.022* | |
| C20 | 0.60549 (13) | 0.9978 (2) | 0.69447 (4) | 0.0178 (2) | |
| C21 | 0.56337 (14) | 1.0721 (2) | 0.65572 (4) | 0.0183 (2) | |
| H21A | 0.5385 | 1.2090 | 0.6509 | 0.022* | |
| C22 | 0.55904 (13) | 0.9387 (2) | 0.62424 (4) | 0.0168 (2) | |
| H22A | 0.5323 | 0.9865 | 0.5981 | 0.020* | |
| O1W | 0.28876 (11) | 0.44954 (18) | 0.50268 (3) | 0.0249 (2) | |
| H1W1 | 0.3425 | 0.3848 | 0.4886 | 0.037* | |
| H2W1 | 0.3382 | 0.4499 | 0.5257 | 0.037* |