| x | y | z | Uiso*/Ueq | ||
| O1 | 0.57195 (8) | 0.63700 (10) | 0.27696 (5) | 0.0206 (2) | |
| O2 | 0.75502 (8) | 0.62688 (10) | 0.28844 (5) | 0.0251 (2) | |
| O3 | 0.11605 (8) | 0.87452 (10) | 0.19905 (4) | 0.0185 (2) | |
| O4 | 0.13164 (10) | 0.90318 (11) | 0.10076 (4) | 0.0284 (2) | |
| N1 | 0.27865 (10) | 0.66995 (12) | 0.44466 (5) | 0.0184 (2) | |
| N2 | 0.22044 (10) | 0.74686 (12) | 0.53067 (5) | 0.0187 (2) | |
| C1 | 0.35590 (11) | 0.83570 (12) | 0.38032 (5) | 0.0133 (2) | |
| C2 | 0.45669 (10) | 0.79830 (12) | 0.36834 (6) | 0.0136 (2) | |
| C3 | 0.47462 (10) | 0.83050 (12) | 0.30955 (6) | 0.0135 (2) | |
| C4 | 0.39092 (11) | 0.89452 (12) | 0.26199 (6) | 0.0129 (2) | |
| C5 | 0.28887 (10) | 0.92766 (12) | 0.27416 (5) | 0.0122 (2) | |
| C6 | 0.27068 (10) | 0.89825 (12) | 0.33303 (5) | 0.0125 (2) | |
| C7 | 0.33606 (11) | 0.80813 (13) | 0.44406 (6) | 0.0166 (3) | |
| H7A | 0.4078 | 0.8061 | 0.4762 | 0.020* | |
| H7B | 0.2911 | 0.8883 | 0.4545 | 0.020* | |
| C8 | 0.23040 (11) | 0.63821 (14) | 0.49228 (6) | 0.0166 (3) | |
| C9 | 0.16947 (12) | 0.71630 (15) | 0.57598 (6) | 0.0216 (3) | |
| C10 | 0.12987 (12) | 0.58025 (16) | 0.58463 (6) | 0.0234 (3) | |
| H10 | 0.0956 | 0.5637 | 0.6176 | 0.028* | |
| C11 | 0.14056 (11) | 0.46587 (15) | 0.54437 (6) | 0.0205 (3) | |
| C12 | 0.19076 (11) | 0.49616 (14) | 0.49736 (6) | 0.0186 (3) | |
| H12 | 0.1986 | 0.4224 | 0.4687 | 0.022* | |
| C13 | 0.15911 (15) | 0.84358 (17) | 0.61719 (7) | 0.0320 (4) | |
| H13A | 0.2330 | 0.8761 | 0.6403 | 0.048* | |
| H13B | 0.1172 | 0.8137 | 0.6468 | 0.048* | |
| H13C | 0.1204 | 0.9236 | 0.5912 | 0.048* | |
| C14 | 0.09729 (13) | 0.31615 (16) | 0.55260 (7) | 0.0262 (3) | |
| H14A | 0.1176 | 0.2486 | 0.5232 | 0.039* | |
| H14B | 0.0165 | 0.3197 | 0.5445 | 0.039* | |
| H14C | 0.1296 | 0.2827 | 0.5955 | 0.039* | |
| C15 | 0.54724 (11) | 0.72755 (14) | 0.41921 (6) | 0.0186 (3) | |
| H15A | 0.5922 | 0.6634 | 0.3996 | 0.022* | |
| H15B | 0.5130 | 0.6664 | 0.4459 | 0.022* | |
| C16 | 0.62274 (12) | 0.84108 (16) | 0.46005 (7) | 0.0260 (3) | |
| H16A | 0.6584 | 0.9000 | 0.4340 | 0.039* | |
| H16B | 0.6795 | 0.7916 | 0.4925 | 0.039* | |
| H16C | 0.5786 | 0.9043 | 0.4798 | 0.039* | |
| C17 | 0.58334 (11) | 0.78884 (13) | 0.29743 (6) | 0.0176 (3) | |
| H17A | 0.5994 | 0.8517 | 0.2645 | 0.021* | |
| H17B | 0.6442 | 0.7992 | 0.3360 | 0.021* | |
| C18 | 0.66651 (11) | 0.56814 (14) | 0.27606 (6) | 0.0182 (3) | |
| C19 | 0.64560 (13) | 0.41217 (15) | 0.25739 (8) | 0.0301 (3) | |
| H19A | 0.6259 | 0.4045 | 0.2116 | 0.045* | |
| H19B | 0.5847 | 0.3748 | 0.2732 | 0.045* | |
| H19C | 0.7125 | 0.3550 | 0.2751 | 0.045* | |
| C20 | 0.41205 (11) | 0.93293 (13) | 0.19939 (6) | 0.0161 (3) | |
| H20A | 0.3421 | 0.9246 | 0.1661 | 0.019* | |
| H20B | 0.4656 | 0.8629 | 0.1899 | 0.019* | |
| C21 | 0.45783 (12) | 1.08797 (14) | 0.19947 (7) | 0.0217 (3) | |
| H21A | 0.4083 | 1.1567 | 0.2125 | 0.033* | |
| H21B | 0.4629 | 1.1129 | 0.1573 | 0.033* | |
| H21C | 0.5315 | 1.0932 | 0.2287 | 0.033* | |
| C22 | 0.19501 (11) | 0.99175 (13) | 0.22362 (6) | 0.0154 (3) | |
| H22A | 0.1582 | 1.0705 | 0.2412 | 0.018* | |
| H22B | 0.2238 | 1.0332 | 0.1897 | 0.018* | |
| C23 | 0.09262 (11) | 0.84169 (14) | 0.13812 (6) | 0.0171 (3) | |
| C24 | 0.01268 (13) | 0.71748 (16) | 0.12222 (6) | 0.0248 (3) | |
| H24A | −0.0613 | 0.7550 | 0.1019 | 0.037* | |
| H24B | 0.0107 | 0.6656 | 0.1606 | 0.037* | |
| H24C | 0.0363 | 0.6506 | 0.0937 | 0.037* | |
| C25 | 0.16236 (11) | 0.93941 (13) | 0.34683 (6) | 0.0155 (2) | |
| H25A | 0.1467 | 0.8708 | 0.3780 | 0.019* | |
| H25B | 0.1016 | 0.9312 | 0.3080 | 0.019* | |
| C26 | 0.16604 (12) | 1.09505 (14) | 0.37219 (7) | 0.0229 (3) | |
| H26A | 0.2244 | 1.1025 | 0.4114 | 0.034* | |
| H26B | 0.0945 | 1.1191 | 0.3800 | 0.034* | |
| H26C | 0.1815 | 1.1631 | 0.3415 | 0.034* | |
| H1 | 0.3047 (13) | 0.5952 (13) | 0.4283 (7) | 0.022 (4)* |