| x | y | z | Uiso*/Ueq | ||
| O1 | 0.0272 (2) | 0.97612 (14) | 0.33939 (12) | 0.0172 (3) | |
| O2 | 0.00294 (19) | 1.04199 (14) | 0.16223 (12) | 0.0167 (3) | |
| O3 | 0.3922 (2) | 0.95680 (14) | 0.34847 (12) | 0.0163 (3) | |
| O4 | 0.1832 (2) | 0.78094 (13) | 0.12086 (12) | 0.0154 (3) | |
| O5 | 0.6410 (2) | 1.02428 (13) | 0.15147 (12) | 0.0153 (3) | |
| O6 | 0.5609 (2) | 0.80301 (14) | 0.09605 (13) | 0.0192 (3) | |
| O1W | 0.2228 (2) | 0.90933 (13) | 0.55174 (12) | 0.0145 (3) | |
| O2W | 0.1595 (2) | 1.23818 (15) | 0.04324 (13) | 0.0174 (3) | |
| N1 | 0.2289 (2) | 0.65380 (16) | 0.46822 (15) | 0.0143 (3) | |
| N2 | 0.2713 (2) | 0.66417 (16) | 0.71074 (15) | 0.0171 (4) | |
| C1 | 0.0952 (3) | 1.00580 (17) | 0.25142 (16) | 0.0125 (4) | |
| C2 | 0.3085 (3) | 1.00188 (18) | 0.24666 (16) | 0.0124 (4) | |
| H2A | 0.3902 | 1.0934 | 0.2475 | 0.015* | |
| C3 | 0.3050 (3) | 0.91028 (18) | 0.12952 (16) | 0.0115 (4) | |
| H3A | 0.2505 | 0.9473 | 0.0594 | 0.014* | |
| C4 | 0.5161 (3) | 0.90552 (18) | 0.12418 (16) | 0.0122 (4) | |
| C5 | 0.2130 (3) | 0.6578 (2) | 0.35202 (18) | 0.0184 (4) | |
| H5A | 0.2027 | 0.7366 | 0.3240 | 0.022* | |
| C6 | 0.2114 (3) | 0.5459 (2) | 0.27087 (19) | 0.0220 (5) | |
| H6 | 0.2015 | 0.5487 | 0.1876 | 0.026* | |
| C7 | 0.2243 (3) | 0.4319 (2) | 0.31181 (19) | 0.0213 (4) | |
| H7 | 0.2216 | 0.3552 | 0.2567 | 0.026* | |
| C8 | 0.2417 (3) | 0.42852 (19) | 0.43589 (19) | 0.0178 (4) | |
| C9 | 0.2446 (3) | 0.54419 (18) | 0.51418 (17) | 0.0138 (4) | |
| C10 | 0.2550 (3) | 0.3129 (2) | 0.4856 (2) | 0.0220 (5) | |
| H10 | 0.2530 | 0.2340 | 0.4337 | 0.026* | |
| C11 | 0.2704 (3) | 0.3145 (2) | 0.6049 (2) | 0.0224 (5) | |
| H11A | 0.2778 | 0.2366 | 0.6356 | 0.027* | |
| C12 | 0.2757 (3) | 0.43249 (19) | 0.68601 (19) | 0.0173 (4) | |
| C13 | 0.2645 (3) | 0.54791 (18) | 0.64134 (18) | 0.0149 (4) | |
| C14 | 0.2935 (3) | 0.4390 (2) | 0.8110 (2) | 0.0227 (5) | |
| H14 | 0.3004 | 0.3633 | 0.8456 | 0.027* | |
| C15 | 0.3006 (3) | 0.5558 (2) | 0.8818 (2) | 0.0236 (5) | |
| H15 | 0.3135 | 0.5626 | 0.9665 | 0.028* | |
| C16 | 0.2888 (3) | 0.6661 (2) | 0.82806 (18) | 0.0210 (4) | |
| H16 | 0.2936 | 0.7464 | 0.8787 | 0.025* | |
| H3 | 0.517 (5) | 1.006 (3) | 0.381 (3) | 0.048 (9)* | |
| H4 | 0.066 (4) | 0.767 (3) | 0.067 (3) | 0.032 (7)* | |
| H5 | 0.781 (5) | 1.020 (3) | 0.156 (3) | 0.057 (10)* | |
| H11 | 0.145 (5) | 0.944 (4) | 0.593 (4) | 0.067 (11)* | |
| H12 | 0.195 (4) | 0.938 (3) | 0.480 (3) | 0.039 (8)* | |
| H21 | 0.120 (5) | 1.172 (4) | 0.074 (3) | 0.052 (10)* | |
| H22 | 0.247 (5) | 1.223 (3) | 0.003 (3) | 0.037 (8)* | |
| H1 | 0.233 (5) | 0.731 (3) | 0.520 (3) | 0.046 (8)* |