| x | y | z | Uiso*/Ueq | ||
| O1A | 0.51121 (11) | 0.01893 (10) | 0.13242 (4) | 0.0167 (2) | |
| O2A | 0.30935 (12) | 0.27866 (12) | −0.03360 (5) | 0.0222 (2) | |
| O3A | −0.00427 (11) | 0.10581 (11) | 0.13190 (5) | 0.0194 (2) | |
| O4A | 0.03071 (11) | 0.72025 (10) | 0.14408 (5) | 0.0170 (2) | |
| O5A | 0.26685 (12) | 0.56744 (11) | 0.18780 (5) | 0.0212 (2) | |
| C1A | 0.39692 (15) | 0.15892 (14) | 0.05242 (6) | 0.0130 (3) | |
| C2A | 0.41570 (16) | 0.22544 (14) | −0.00480 (6) | 0.0146 (3) | |
| C3A | 0.56930 (16) | 0.22129 (15) | −0.02765 (6) | 0.0163 (3) | |
| H3AA | 0.5662 | 0.3059 | −0.0516 | 0.020* | |
| H3AB | 0.6034 | 0.1442 | −0.0529 | 0.020* | |
| C4A | 0.68098 (16) | 0.20643 (15) | 0.01876 (6) | 0.0156 (3) | |
| C5A | 0.67052 (16) | 0.08554 (15) | 0.06052 (6) | 0.0153 (3) | |
| H5AA | 0.7132 | −0.0002 | 0.0412 | 0.018* | |
| H5AB | 0.7289 | 0.0847 | 0.0944 | 0.018* | |
| C6A | 0.51680 (16) | 0.09159 (14) | 0.08028 (6) | 0.0137 (3) | |
| C7A | 0.37572 (16) | 0.00791 (14) | 0.15400 (6) | 0.0147 (3) | |
| C8A | 0.38861 (16) | −0.08773 (15) | 0.20637 (6) | 0.0176 (3) | |
| H8AA | 0.4737 | −0.0831 | 0.2280 | 0.021* | |
| H8AB | 0.4064 | −0.1818 | 0.1943 | 0.021* | |
| C9A | 0.24950 (16) | −0.05339 (15) | 0.24603 (6) | 0.0167 (3) | |
| C10A | 0.11824 (17) | −0.04029 (15) | 0.20912 (6) | 0.0173 (3) | |
| H10A | 0.1195 | −0.1320 | 0.1977 | 0.021* | |
| H10B | 0.0276 | −0.0067 | 0.2330 | 0.021* | |
| C11A | 0.11168 (16) | 0.05299 (14) | 0.15528 (6) | 0.0150 (3) | |
| C12A | 0.25000 (16) | 0.07503 (14) | 0.12990 (6) | 0.0133 (3) | |
| C13A | 0.24385 (15) | 0.17523 (14) | 0.07831 (6) | 0.0129 (3) | |
| H13A | 0.1811 | 0.1549 | 0.0490 | 0.015* | |
| C14A | 0.18013 (15) | 0.32153 (14) | 0.09553 (6) | 0.0132 (3) | |
| C15A | 0.25380 (16) | 0.37360 (14) | 0.13478 (6) | 0.0151 (3) | |
| H15A | 0.3402 | 0.3170 | 0.1511 | 0.018* | |
| C16A | 0.20193 (16) | 0.50682 (15) | 0.15011 (6) | 0.0150 (3) | |
| C17A | 0.07316 (15) | 0.59013 (14) | 0.12625 (6) | 0.0140 (3) | |
| C18A | −0.00021 (16) | 0.53859 (14) | 0.08766 (6) | 0.0151 (3) | |
| H18A | −0.0873 | 0.5945 | 0.0716 | 0.018* | |
| C19A | 0.05405 (15) | 0.40429 (14) | 0.07237 (6) | 0.0143 (3) | |
| H19A | 0.0037 | 0.3694 | 0.0457 | 0.017* | |
| C20A | −0.09712 (16) | 0.80929 (15) | 0.11921 (7) | 0.0169 (3) | |
| H20A | −0.1143 | 0.9000 | 0.1337 | 0.025* | |
| H20B | −0.1820 | 0.7738 | 0.1296 | 0.025* | |
| H20C | −0.0825 | 0.8150 | 0.0772 | 0.025* | |
| C21A | 0.4031 (2) | 0.48823 (19) | 0.20905 (9) | 0.0326 (4) | |
| H21A | 0.4398 | 0.5414 | 0.2351 | 0.049* | |
| H21B | 0.4740 | 0.4631 | 0.1767 | 0.049* | |
| H21C | 0.3891 | 0.4057 | 0.2300 | 0.049* | |
| C22A | 0.65038 (18) | 0.33737 (16) | 0.05122 (7) | 0.0223 (3) | |
| H22A | 0.6608 | 0.4127 | 0.0244 | 0.033* | |
| H22B | 0.7203 | 0.3249 | 0.0817 | 0.033* | |
| H22C | 0.5505 | 0.3580 | 0.0683 | 0.033* | |
| C23A | 0.83548 (17) | 0.17712 (16) | −0.00895 (7) | 0.0203 (3) | |
| H23A | 0.8439 | 0.2542 | −0.0352 | 0.031* | |
| H23B | 0.8548 | 0.0949 | −0.0305 | 0.031* | |
| H23C | 0.9068 | 0.1634 | 0.0211 | 0.031* | |
| C24A | 0.23732 (19) | 0.07937 (17) | 0.27513 (7) | 0.0244 (3) | |
| H24A | 0.1489 | 0.1000 | 0.3004 | 0.037* | |
| H24B | 0.2317 | 0.1537 | 0.2457 | 0.037* | |
| H24C | 0.3236 | 0.0692 | 0.2979 | 0.037* | |
| C25A | 0.25761 (18) | −0.16875 (17) | 0.29255 (7) | 0.0235 (3) | |
| H25A | 0.1710 | −0.1456 | 0.3188 | 0.035* | |
| H25B | 0.3460 | −0.1813 | 0.3142 | 0.035* | |
| H25C | 0.2610 | −0.2531 | 0.2744 | 0.035* | |
| O1B | −0.06753 (11) | 0.41491 (11) | 0.63022 (4) | 0.0175 (2) | |
| O2B | 0.17623 (12) | 0.22238 (12) | 0.46132 (5) | 0.0258 (3) | |
| O3B | 0.43753 (12) | 0.39314 (12) | 0.61832 (5) | 0.0246 (3) | |
| O4B | 0.48890 (11) | −0.23710 (10) | 0.66652 (5) | 0.0195 (2) | |
| O5B | 0.23066 (11) | −0.09300 (11) | 0.71319 (4) | 0.0182 (2) | |
| C1B | 0.06703 (16) | 0.30810 (15) | 0.54858 (6) | 0.0156 (3) | |
| C2B | 0.06302 (17) | 0.26311 (15) | 0.49034 (6) | 0.0177 (3) | |
| C3B | −0.08492 (17) | 0.27615 (16) | 0.46638 (6) | 0.0195 (3) | |
| H3BA | −0.0750 | 0.2027 | 0.4398 | 0.023* | |
| H3BB | −0.1144 | 0.3638 | 0.4436 | 0.023* | |
| C4B | −0.20776 (16) | 0.26930 (15) | 0.51161 (6) | 0.0167 (3) | |
| C5B | −0.20940 (16) | 0.37152 (15) | 0.55704 (6) | 0.0173 (3) | |
| H5BA | −0.2512 | 0.4648 | 0.5405 | 0.021* | |
| H5BB | −0.2736 | 0.3555 | 0.5904 | 0.021* | |
| C6B | −0.06074 (16) | 0.36086 (15) | 0.57727 (6) | 0.0157 (3) | |
| C7B | 0.05787 (16) | 0.44058 (15) | 0.64789 (6) | 0.0160 (3) | |
| C8B | 0.02695 (17) | 0.52491 (16) | 0.69919 (7) | 0.0187 (3) | |
| H8BA | −0.0426 | 0.4924 | 0.7262 | 0.022* | |
| H8BB | −0.0201 | 0.6205 | 0.6867 | 0.022* | |
| C9B | 0.16583 (17) | 0.51902 (15) | 0.73048 (6) | 0.0180 (3) | |
| C10B | 0.28224 (17) | 0.54196 (16) | 0.68493 (7) | 0.0195 (3) | |
| H10C | 0.2476 | 0.6339 | 0.6659 | 0.023* | |
| H10D | 0.3736 | 0.5379 | 0.7042 | 0.023* | |
| C11B | 0.31460 (16) | 0.43762 (16) | 0.63990 (7) | 0.0185 (3) | |
| C12B | 0.18952 (16) | 0.39419 (14) | 0.62110 (6) | 0.0158 (3) | |
| C13B | 0.21341 (16) | 0.29660 (15) | 0.57359 (6) | 0.0156 (3) | |
| H13B | 0.2789 | 0.3248 | 0.5427 | 0.019* | |
| C14B | 0.28762 (16) | 0.15174 (15) | 0.59614 (6) | 0.0153 (3) | |
| C15B | 0.22690 (16) | 0.09184 (15) | 0.64401 (6) | 0.0165 (3) | |
| H15B | 0.1366 | 0.1405 | 0.6613 | 0.020* | |
| C16B | 0.29577 (16) | −0.03643 (15) | 0.66644 (6) | 0.0154 (3) | |
| C17B | 0.42943 (16) | −0.11082 (15) | 0.64140 (6) | 0.0150 (3) | |
| C18B | 0.49040 (16) | −0.05217 (15) | 0.59372 (6) | 0.0163 (3) | |
| H18B | 0.5805 | −0.1007 | 0.5763 | 0.020* | |
| C19B | 0.41944 (16) | 0.07738 (15) | 0.57161 (6) | 0.0164 (3) | |
| H19B | 0.4621 | 0.1159 | 0.5390 | 0.020* | |
| C20B | 0.61663 (17) | −0.31935 (16) | 0.63789 (7) | 0.0215 (3) | |
| H20D | 0.6444 | −0.4098 | 0.6577 | 0.032* | |
| H20E | 0.6974 | −0.2766 | 0.6385 | 0.032* | |
| H20F | 0.5954 | −0.3278 | 0.5979 | 0.032* | |
| C21B | 0.29838 (18) | −0.08858 (17) | 0.76608 (7) | 0.0221 (3) | |
| H21D | 0.2459 | −0.1256 | 0.7979 | 0.033* | |
| H21E | 0.2950 | 0.0058 | 0.7727 | 0.033* | |
| H21F | 0.4006 | −0.1429 | 0.7638 | 0.033* | |
| C22B | −0.18128 (19) | 0.12487 (16) | 0.53976 (7) | 0.0226 (3) | |
| H22D | −0.1820 | 0.0612 | 0.5104 | 0.034* | |
| H22E | −0.2588 | 0.1223 | 0.5692 | 0.034* | |
| H22F | −0.0861 | 0.0989 | 0.5576 | 0.034* | |
| C23B | −0.35524 (18) | 0.30927 (17) | 0.48314 (7) | 0.0227 (3) | |
| H23D | −0.3562 | 0.2436 | 0.4547 | 0.034* | |
| H23E | −0.3704 | 0.4002 | 0.4640 | 0.034* | |
| H23G | −0.4338 | 0.3098 | 0.5125 | 0.034* | |
| C24B | 0.22219 (19) | 0.37987 (17) | 0.76248 (7) | 0.0246 (4) | |
| H24D | 0.1452 | 0.3623 | 0.7895 | 0.037* | |
| H24G | 0.3083 | 0.3795 | 0.7838 | 0.037* | |
| H24E | 0.2491 | 0.3089 | 0.7347 | 0.037* | |
| C25B | 0.13179 (19) | 0.63007 (17) | 0.77360 (7) | 0.0226 (3) | |
| H25D | 0.0522 | 0.6180 | 0.8005 | 0.034* | |
| H25E | 0.1020 | 0.7194 | 0.7530 | 0.034* | |
| H25F | 0.2193 | 0.6241 | 0.7950 | 0.034* |