| x | y | z | Uiso*/Ueq | ||
| O1 | 0.6059 (3) | 0.7225 (2) | 0.47254 (6) | 0.0246 (5) | |
| O2 | 0.7919 (3) | 0.6104 (3) | 0.35691 (7) | 0.0269 (6) | |
| O3 | 0.5491 (3) | 0.5711 (2) | 0.31240 (6) | 0.0184 (5) | |
| O4 | 0.4301 (4) | 0.3889 (3) | 0.28401 (7) | 0.0398 (7) | |
| O5 | 0.2412 (3) | 0.4687 (2) | 0.36445 (6) | 0.0189 (5) | |
| O6 | 0.2372 (3) | 0.6543 (2) | 0.32229 (6) | 0.0186 (5) | |
| O7 | 0.2550 (3) | 0.9818 (2) | 0.32957 (6) | 0.0223 (5) | |
| O8 | 0.0416 (3) | 0.9541 (3) | 0.40687 (7) | 0.0329 (6) | |
| O9 | 0.8945 (3) | 0.6682 (3) | 0.27882 (8) | 0.0436 (7) | |
| N1 | 0.4624 (3) | 0.4363 (3) | 0.43288 (7) | 0.0173 (6) | |
| C1 | 0.6960 (4) | 0.6670 (3) | 0.44119 (9) | 0.0231 (7) | |
| H1 | 0.7796 | 0.7371 | 0.4345 | 0.028* | |
| C2 | 0.7798 (4) | 0.5360 (4) | 0.45604 (10) | 0.0271 (8) | |
| H2A | 0.8683 | 0.5645 | 0.4728 | 0.033* | |
| H2B | 0.7041 | 0.4806 | 0.4714 | 0.033* | |
| C3 | 0.8446 (4) | 0.4447 (4) | 0.42437 (10) | 0.0271 (8) | |
| H3A | 0.8870 | 0.3568 | 0.4353 | 0.033* | |
| H3B | 0.9332 | 0.4940 | 0.4116 | 0.033* | |
| C4 | 0.7166 (4) | 0.4097 (3) | 0.39515 (9) | 0.0214 (7) | |
| C5 | 0.6632 (4) | 0.5480 (3) | 0.37573 (9) | 0.0182 (7) | |
| C6 | 0.5217 (4) | 0.5115 (3) | 0.34940 (8) | 0.0161 (6) | |
| H6 | 0.5173 | 0.4074 | 0.3466 | 0.019* | |
| C7 | 0.3717 (4) | 0.5591 (3) | 0.37131 (9) | 0.0151 (6) | |
| C8 | 0.3050 (4) | 0.7005 (3) | 0.35823 (9) | 0.0180 (7) | |
| C9 | 0.4386 (4) | 0.8063 (3) | 0.35323 (8) | 0.0161 (6) | |
| H9 | 0.4963 | 0.7901 | 0.3288 | 0.019* | |
| C10 | 0.5551 (4) | 0.7971 (3) | 0.38791 (9) | 0.0191 (7) | |
| H10 | 0.6599 | 0.8331 | 0.3789 | 0.023* | |
| C11 | 0.5873 (4) | 0.6482 (3) | 0.40582 (9) | 0.0169 (7) | |
| C12 | 0.4868 (5) | 0.9106 (3) | 0.41606 (9) | 0.0287 (8) | |
| H12A | 0.4622 | 0.8675 | 0.4409 | 0.034* | |
| H12B | 0.5654 | 0.9862 | 0.4200 | 0.034* | |
| C13 | 0.3358 (4) | 0.9694 (3) | 0.39794 (9) | 0.0255 (8) | |
| H13 | 0.3195 | 1.0693 | 0.4054 | 0.031* | |
| C14 | 0.3782 (4) | 0.9577 (3) | 0.35576 (9) | 0.0204 (7) | |
| H14 | 0.4680 | 1.0229 | 0.3501 | 0.024* | |
| C15 | 0.1656 (4) | 0.7551 (3) | 0.38249 (10) | 0.0232 (7) | |
| H15B | 0.0782 | 0.7794 | 0.3649 | 0.028* | |
| H15A | 0.1278 | 0.6763 | 0.3983 | 0.028* | |
| C16 | 0.1906 (4) | 0.8800 (3) | 0.40873 (9) | 0.0257 (8) | |
| H16 | 0.2056 | 0.8445 | 0.4352 | 0.031* | |
| C17 | 0.4316 (4) | 0.5675 (3) | 0.41273 (8) | 0.0158 (6) | |
| H17 | 0.3575 | 0.6267 | 0.4280 | 0.019* | |
| C18 | 0.7886 (4) | 0.3079 (4) | 0.36619 (10) | 0.0284 (8) | |
| H18B | 0.8907 | 0.3444 | 0.3573 | 0.043* | |
| H18C | 0.7162 | 0.2978 | 0.3446 | 0.043* | |
| H18A | 0.8047 | 0.2164 | 0.3782 | 0.043* | |
| C19 | 0.5701 (4) | 0.3402 (3) | 0.41337 (9) | 0.0202 (7) | |
| H19B | 0.5099 | 0.2908 | 0.3933 | 0.024* | |
| H19A | 0.6069 | 0.2690 | 0.4318 | 0.024* | |
| C20 | 0.3177 (4) | 0.3659 (3) | 0.44604 (9) | 0.0234 (7) | |
| H20B | 0.2703 | 0.3131 | 0.4247 | 0.028* | |
| H20A | 0.2397 | 0.4371 | 0.4543 | 0.028* | |
| C21 | 0.3508 (5) | 0.2660 (4) | 0.47871 (10) | 0.0301 (8) | |
| H21C | 0.4115 | 0.1856 | 0.4694 | 0.045* | |
| H21B | 0.2502 | 0.2336 | 0.4895 | 0.045* | |
| H21A | 0.4122 | 0.3146 | 0.4983 | 0.045* | |
| C22 | 0.6932 (5) | 0.8197 (4) | 0.49485 (10) | 0.0325 (9) | |
| H22B | 0.7969 | 0.7796 | 0.5012 | 0.049* | |
| H22A | 0.6346 | 0.8399 | 0.5182 | 0.049* | |
| H22C | 0.7084 | 0.9064 | 0.4805 | 0.049* | |
| C23 | 0.4946 (4) | 0.5004 (3) | 0.28192 (9) | 0.0241 (7) | |
| C24 | 0.5246 (5) | 0.5798 (4) | 0.24627 (9) | 0.0305 (9) | |
| H24C | 0.5160 | 0.5165 | 0.2245 | 0.046* | |
| H24A | 0.6313 | 0.6204 | 0.2471 | 0.046* | |
| H24B | 0.4460 | 0.6549 | 0.2438 | 0.046* | |
| C25 | 0.1621 (4) | 0.5249 (3) | 0.33175 (9) | 0.0215 (7) | |
| H25B | 0.1700 | 0.4587 | 0.3102 | 0.026* | |
| H25A | 0.0484 | 0.5406 | 0.3374 | 0.026* | |
| C26 | 0.2066 (5) | 1.1253 (3) | 0.32951 (10) | 0.0296 (8) | |
| H26A | 0.1479 | 1.1457 | 0.3529 | 0.044* | |
| H26C | 0.1383 | 1.1429 | 0.3075 | 0.044* | |
| H26B | 0.3006 | 1.1856 | 0.3281 | 0.044* | |
| C27 | 0.0114 (5) | 1.0354 (4) | 0.43882 (11) | 0.0390 (9) | |
| H27A | 0.0191 | 0.9770 | 0.4616 | 0.059* | |
| H27C | −0.0955 | 1.0752 | 0.4370 | 0.059* | |
| H27B | 0.0895 | 1.1112 | 0.4403 | 0.059* | |
| C28 | 0.9445 (5) | 0.7871 (4) | 0.27569 (11) | 0.0359 (9) | |
| C29 | 1.0840 (5) | 0.8220 (5) | 0.25177 (11) | 0.0398 (10) | |
| H29C | 1.1123 | 0.7409 | 0.2362 | 0.060* | |
| H29A | 1.1739 | 0.8469 | 0.2681 | 0.060* | |
| H29B | 1.0580 | 0.9013 | 0.2353 | 0.060* | |
| C30 | 0.8676 (6) | 0.9039 (5) | 0.29680 (14) | 0.0504 (12) | |
| H30B | 0.7676 | 0.8711 | 0.3079 | 0.076* | |
| H30C | 0.8460 | 0.9814 | 0.2793 | 0.076* | |
| H30A | 0.9384 | 0.9361 | 0.3171 | 0.076* | |
| H2 | 0.769 (5) | 0.618 (5) | 0.3296 (13) | 0.059 (14)* |