| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| C1 | 0.7594 (4) | 0.57893 (7) | 0.7738 (3) | 0.0197 (7) | |
| C2 | 0.7513 (5) | 0.56890 (7) | 0.8708 (3) | 0.0239 (7) | |
| C3 | 0.5906 (5) | 0.56378 (7) | 0.8994 (2) | 0.0230 (7) | |
| C4 | 0.4391 (4) | 0.56870 (7) | 0.8317 (3) | 0.0202 (7) | |
| C5 | 0.4504 (4) | 0.57829 (6) | 0.7348 (2) | 0.0161 (6) | |
| C6 | 0.6098 (4) | 0.58382 (6) | 0.7030 (2) | 0.0147 (6) | |
| C7 | 0.6196 (4) | 0.59398 (6) | 0.5964 (2) | 0.0147 (6) | |
| C8 | 0.5525 (4) | 0.57585 (7) | 0.5164 (2) | 0.0167 (6) | |
| H8 | 0.504456 | 0.558107 | 0.532651 | 0.020* | |
| C9 | 0.5522 (4) | 0.58236 (6) | 0.4136 (2) | 0.0161 (6) | |
| C10 | 0.4813 (4) | 0.56082 (7) | 0.3334 (2) | 0.0181 (7) | |
| C11 | 0.3819 (5) | 0.56923 (7) | 0.2409 (3) | 0.0223 (7) | |
| C12 | 0.3197 (5) | 0.55012 (8) | 0.1642 (3) | 0.0263 (8) | |
| C13 | 0.3578 (5) | 0.52165 (8) | 0.1781 (3) | 0.0289 (8) | |
| C14 | 0.4521 (5) | 0.51230 (7) | 0.2688 (3) | 0.0270 (8) | |
| C15 | 0.5126 (4) | 0.53170 (7) | 0.3443 (3) | 0.0215 (7) | |
| C16 | 0.5439 (4) | 0.69479 (7) | 0.1554 (3) | 0.0211 (7) | |
| C17 | 0.5208 (5) | 0.70298 (8) | 0.0544 (3) | 0.0244 (7) | |
| C18 | 0.6640 (5) | 0.71125 (8) | 0.0115 (3) | 0.0265 (8) | |
| C19 | 0.8283 (5) | 0.71115 (7) | 0.0703 (3) | 0.0234 (7) | |
| C20 | 0.8482 (4) | 0.70269 (7) | 0.1712 (2) | 0.0194 (7) | |
| C21 | 0.7071 (4) | 0.69421 (6) | 0.2165 (2) | 0.0177 (7) | |
| C22 | 0.7309 (4) | 0.68348 (7) | 0.3249 (2) | 0.0178 (7) | |
| C23 | 0.8210 (4) | 0.70030 (7) | 0.4022 (2) | 0.0201 (7) | |
| H23 | 0.868645 | 0.717911 | 0.384186 | 0.024* | |
| C24 | 0.8448 (4) | 0.69249 (7) | 0.5051 (2) | 0.0173 (7) | |
| C25 | 0.9650 (4) | 0.71009 (6) | 0.5807 (2) | 0.0171 (7) | |
| C26 | 0.9238 (4) | 0.71685 (7) | 0.6765 (3) | 0.0203 (7) | |
| C27 | 1.0395 (5) | 0.73123 (7) | 0.7492 (2) | 0.0217 (7) | |
| C28 | 1.2028 (5) | 0.73887 (7) | 0.7288 (3) | 0.0242 (8) | |
| C29 | 1.2486 (4) | 0.73251 (7) | 0.6353 (3) | 0.0215 (7) | |
| C30 | 1.1306 (4) | 0.71850 (7) | 0.5624 (2) | 0.0185 (7) | |
| Cu1 | 0.68190 (5) | 0.63872 (2) | 0.46222 (3) | 0.01411 (10) | |
| F1 | 0.9178 (2) | 0.58323 (5) | 0.74715 (16) | 0.0310 (5) | |
| F2 | 0.8979 (3) | 0.56388 (5) | 0.93711 (16) | 0.0374 (5) | |
| F3 | 0.5815 (3) | 0.55400 (5) | 0.99358 (14) | 0.0313 (5) | |
| F4 | 0.2828 (3) | 0.56383 (5) | 0.85960 (15) | 0.0323 (5) | |
| F5 | 0.3000 (2) | 0.58185 (4) | 0.66859 (14) | 0.0241 (4) | |
| F6 | 0.3354 (3) | 0.59659 (4) | 0.22499 (15) | 0.0325 (5) | |
| F7 | 0.2237 (3) | 0.55922 (5) | 0.07760 (15) | 0.0357 (5) | |
| F8 | 0.3024 (3) | 0.50278 (5) | 0.10381 (17) | 0.0414 (6) | |
| F9 | 0.4876 (3) | 0.48451 (4) | 0.28398 (18) | 0.0411 (6) | |
| F10 | 0.6066 (3) | 0.52110 (4) | 0.43069 (15) | 0.0271 (5) | |
| F11 | 0.4006 (3) | 0.68757 (5) | 0.19509 (15) | 0.0315 (5) | |
| F12 | 0.3608 (3) | 0.70347 (5) | −0.00156 (16) | 0.0382 (5) | |
| F13 | 0.6433 (3) | 0.71930 (6) | −0.08624 (16) | 0.0436 (6) | |
| F14 | 0.9691 (3) | 0.71899 (5) | 0.02976 (16) | 0.0380 (6) | |
| F15 | 1.0123 (2) | 0.70194 (4) | 0.22413 (14) | 0.0262 (4) | |
| F16 | 0.7661 (3) | 0.71015 (4) | 0.69951 (15) | 0.0281 (5) | |
| F17 | 0.9945 (3) | 0.73766 (4) | 0.83999 (15) | 0.0310 (5) | |
| F18 | 1.3151 (3) | 0.75249 (5) | 0.79938 (16) | 0.0344 (5) | |
| F19 | 1.4079 (3) | 0.73923 (5) | 0.61553 (17) | 0.0317 (5) | |
| F20 | 1.1831 (2) | 0.71248 (4) | 0.47335 (14) | 0.0232 (4) | |
| O1 | 0.6911 (3) | 0.61812 (4) | 0.58985 (16) | 0.0160 (5) | |
| O2 | 0.6045 (3) | 0.60555 (5) | 0.37963 (16) | 0.0174 (5) | |
| O3 | 0.6659 (3) | 0.65885 (5) | 0.33475 (16) | 0.0183 (5) | |
| O4 | 0.7762 (3) | 0.67114 (4) | 0.54204 (16) | 0.0161 (5) | |
| C31 | 0.1008 (4) | 0.64236 (7) | 0.6576 (3) | 0.0206 (7) | |
| H31 | −0.006458 | 0.635978 | 0.676158 | 0.025* | |
| C32 | 0.1423 (4) | 0.64075 (7) | 0.5623 (2) | 0.0175 (6) | |
| C33 | 0.3118 (4) | 0.65181 (7) | 0.5562 (2) | 0.0174 (7) | |
| C34 | 0.3973 (4) | 0.66157 (7) | 0.6465 (3) | 0.0217 (7) | |
| H34 | 0.511792 | 0.669515 | 0.656735 | 0.026* | |
| C35 | 0.1249 (4) | 0.62454 (7) | 0.3939 (3) | 0.0224 (7) | |
| H35A | 0.039407 | 0.621591 | 0.330723 | 0.027* | |
| H35B | 0.194058 | 0.606808 | 0.407871 | 0.027* | |
| C36 | 0.2450 (4) | 0.64868 (7) | 0.3781 (2) | 0.0203 (7) | |
| H36A | 0.299577 | 0.644895 | 0.316742 | 0.024* | |
| H36B | 0.176752 | 0.666565 | 0.366393 | 0.024* | |
| O5 | 0.0319 (3) | 0.63026 (5) | 0.47813 (17) | 0.0219 (5) | |
| O6 | 0.3806 (3) | 0.65200 (5) | 0.46638 (17) | 0.0196 (5) | |
| S1 | 0.26923 (11) | 0.65754 (2) | 0.74025 (6) | 0.02224 (19) | |
| C37A | 0.6149 (13) | 0.63435 (13) | −0.0633 (7) | 0.081 (2) | 0.691 (4) |
| H37A | 0.563149 | 0.637854 | −0.132152 | 0.097* | 0.691 (4) |
| C38A | 0.8040 (15) | 0.63579 (9) | −0.0290 (9) | 0.065 (2) | 0.691 (4) |
| C39A | 0.8335 (12) | 0.63070 (10) | 0.0769 (6) | 0.0505 (18) | 0.691 (4) |
| C40A | 0.6864 (13) | 0.62610 (15) | 0.1133 (9) | 0.070 (2) | 0.691 (4) |
| H40A | 0.682749 | 0.622829 | 0.183669 | 0.084* | 0.691 (4) |
| C41A | 1.1061 (13) | 0.6324 (2) | −0.0266 (6) | 0.076 (2) | 0.691 (4) |
| H41A | 1.200067 | 0.640480 | −0.060666 | 0.091* | 0.691 (4) |
| H41B | 1.116849 | 0.611377 | −0.026951 | 0.091* | 0.691 (4) |
| C42A | 1.1269 (11) | 0.64274 (16) | 0.0798 (5) | 0.0560 (18) | 0.691 (4) |
| H42A | 1.245676 | 0.637829 | 0.115366 | 0.067* | 0.691 (4) |
| H42B | 1.115506 | 0.663764 | 0.079751 | 0.067* | 0.691 (4) |
| O7A | 0.9340 (10) | 0.64083 (11) | −0.0833 (4) | 0.0793 (18) | 0.691 (4) |
| O8A | 1.0018 (9) | 0.63079 (13) | 0.1331 (6) | 0.0464 (17) | 0.691 (4) |
| S2A | 0.5036 (4) | 0.62657 (5) | 0.0220 (3) | 0.0935 (11) | 0.691 (4) |
| C37B | 0.7270 (17) | 0.6447 (2) | −0.1070 (9) | 0.026 (2) | 0.309 (4) |
| H37B | 0.629116 | 0.642764 | −0.159856 | 0.032* | 0.309 (4) |
| C38B | 0.741 (2) | 0.6349 (2) | −0.0184 (14) | 0.027 (3) | 0.309 (4) |
| C39B | 0.9021 (17) | 0.6392 (2) | 0.0503 (10) | 0.026 (2) | 0.309 (4) |
| C40B | 1.0267 (17) | 0.6549 (2) | 0.0030 (10) | 0.033 (3) | 0.309 (4) |
| H40B | 1.142956 | 0.659473 | 0.033626 | 0.040* | 0.309 (4) |
| C41B | 0.644 (2) | 0.6146 (4) | 0.1222 (13) | 0.044 (3) | 0.309 (4) |
| H41C | 0.619068 | 0.631998 | 0.159730 | 0.053* | 0.309 (4) |
| H41D | 0.562812 | 0.599481 | 0.138370 | 0.053* | 0.309 (4) |
| C42B | 0.823 (2) | 0.6056 (3) | 0.1583 (11) | 0.048 (3) | 0.309 (4) |
| H42C | 0.854016 | 0.589377 | 0.116939 | 0.058* | 0.309 (4) |
| H42D | 0.835506 | 0.599434 | 0.230543 | 0.058* | 0.309 (4) |
| O7B | 0.6071 (13) | 0.6205 (2) | 0.0122 (8) | 0.043 (2) | 0.309 (4) |
| O8B | 0.9395 (18) | 0.6302 (3) | 0.1485 (12) | 0.035 (3) | 0.309 (4) |
| S2B | 0.9318 (6) | 0.66369 (8) | −0.1156 (3) | 0.0442 (12) | 0.309 (4) |
| C43 | 0.0201 (7) | 0.50447 (11) | 0.7530 (4) | 0.0524 (12) | |
| H43 | −0.018735 | 0.523709 | 0.751083 | 0.063* | |
| C44 | −0.0114 (5) | 0.48559 (9) | 0.6737 (3) | 0.0328 (9) | |
| C45 | 0.0687 (5) | 0.45912 (10) | 0.6969 (3) | 0.0356 (9) | |
| C46 | 0.1565 (7) | 0.45771 (13) | 0.7943 (3) | 0.0626 (16) | |
| H46 | 0.218746 | 0.441339 | 0.822400 | 0.075* | |
| C47 | −0.1409 (5) | 0.46667 (9) | 0.5206 (3) | 0.0311 (9) | |
| H47A | −0.179232 | 0.472340 | 0.448601 | 0.037* | |
| H47B | −0.239788 | 0.456524 | 0.543732 | 0.037* | |
| C48 | 0.0045 (6) | 0.44703 (8) | 0.5246 (3) | 0.0366 (9) | |
| H48A | −0.031048 | 0.430597 | 0.479103 | 0.044* | |
| H48B | 0.103712 | 0.456699 | 0.500110 | 0.044* | |
| O9 | −0.1054 (4) | 0.49163 (6) | 0.5800 (2) | 0.0412 (7) | |
| O10 | 0.0591 (4) | 0.43703 (6) | 0.6276 (2) | 0.0443 (7) | |
| S3 | 0.14290 (18) | 0.48766 (4) | 0.85819 (10) | 0.0653 (4) |