| x | y | z | Uiso*/Ueq | ||
| O3 | 0.99052 (16) | 0.81354 (9) | 0.86676 (4) | 0.01947 (19) | |
| O1 | 0.32116 (17) | 0.81350 (9) | 0.50886 (4) | 0.0198 (2) | |
| O2 | 0.26950 (17) | 0.59230 (9) | 0.54145 (4) | 0.0211 (2) | |
| N1 | 0.5440 (2) | 0.79089 (11) | 0.87047 (5) | 0.0177 (2) | |
| C7 | 0.7117 (2) | 0.92262 (12) | 0.58231 (6) | 0.0155 (2) | |
| C6 | 0.8900 (2) | 0.89637 (12) | 0.62993 (6) | 0.0149 (2) | |
| C14 | 0.9558 (2) | 1.40385 (13) | 0.81143 (6) | 0.0189 (3) | |
| C18 | 0.9906 (2) | 1.00932 (12) | 0.77808 (6) | 0.0161 (2) | |
| C19 | 0.7706 (2) | 0.94294 (12) | 0.80006 (6) | 0.0172 (2) | |
| C4 | 0.6528 (2) | 0.65272 (13) | 0.62212 (6) | 0.0183 (2) | |
| C16 | 1.2263 (2) | 1.23586 (12) | 0.74705 (6) | 0.0152 (2) | |
| C17 | 1.0186 (2) | 1.10091 (12) | 0.72506 (6) | 0.0147 (2) | |
| C2 | 0.5136 (2) | 0.81316 (12) | 0.55642 (6) | 0.0154 (2) | |
| C22 | 0.4536 (2) | 0.77083 (13) | 0.98764 (6) | 0.0195 (3) | |
| C8 | 1.1097 (2) | 1.01511 (12) | 0.66128 (6) | 0.0150 (2) | |
| C3 | 0.4823 (2) | 0.68151 (12) | 0.57583 (6) | 0.0162 (2) | |
| C5 | 0.8593 (2) | 0.76299 (12) | 0.64871 (6) | 0.0174 (2) | |
| C20 | 0.7803 (2) | 0.84434 (12) | 0.84886 (6) | 0.0161 (2) | |
| C21 | 0.5080 (2) | 0.69546 (13) | 0.91942 (6) | 0.0182 (3) | |
| C12 | 1.0346 (2) | 1.41782 (12) | 0.69190 (6) | 0.0174 (2) | |
| C13 | 1.0029 (3) | 1.50233 (13) | 0.75965 (6) | 0.0192 (3) | |
| C9 | 1.2170 (2) | 1.11024 (13) | 0.61238 (6) | 0.0163 (2) | |
| C11 | 1.2589 (2) | 1.33271 (12) | 0.69369 (6) | 0.0153 (2) | |
| C10 | 1.2835 (2) | 1.24957 (13) | 0.62661 (6) | 0.0166 (2) | |
| C23 | 0.3498 (3) | 0.66495 (16) | 1.03273 (7) | 0.0293 (3) | |
| C15 | 1.1801 (2) | 1.32087 (13) | 0.81431 (6) | 0.0178 (2) | |
| C1 | 0.1586 (2) | 0.67567 (13) | 0.49990 (6) | 0.0186 (3) | |
| C24 | 0.6991 (3) | 0.87158 (15) | 1.01892 (7) | 0.0260 (3) | |
| H16 | 1.402 (3) | 1.2038 (15) | 0.7515 (7) | 0.016 (3)* | |
| H11 | 1.426 (3) | 1.4037 (15) | 0.7059 (7) | 0.015 (3)* | |
| H17 | 0.844 (3) | 1.1256 (15) | 0.7138 (7) | 0.015 (3)* | |
| H21A | 0.670 (3) | 0.6545 (15) | 0.9203 (7) | 0.019 (4)* | |
| H15A | 1.345 (3) | 1.3876 (15) | 0.8301 (7) | 0.017 (3)* | |
| H4 | 0.633 (3) | 0.5592 (17) | 0.6353 (8) | 0.026 (4)* | |
| H9 | 1.238 (3) | 1.0624 (15) | 0.5679 (7) | 0.018 (3)* | |
| H5 | 0.986 (3) | 0.7444 (16) | 0.6806 (8) | 0.023 (4)* | |
| H12A | 0.862 (3) | 1.3498 (16) | 0.6770 (7) | 0.019 (4)* | |
| H18 | 1.159 (3) | 0.9934 (15) | 0.7974 (7) | 0.020 (4)* | |
| H7 | 0.730 (3) | 1.0156 (17) | 0.5680 (7) | 0.022 (4)* | |
| H13A | 1.169 (3) | 1.5731 (16) | 0.7739 (8) | 0.023 (4)* | |
| H14A | 0.942 (3) | 1.4596 (16) | 0.8555 (8) | 0.023 (4)* | |
| H21B | 0.354 (3) | 0.6183 (16) | 0.9026 (7) | 0.022 (4)* | |
| H1 | 0.399 (3) | 0.8194 (16) | 0.8567 (7) | 0.022 (4)* | |
| H1A | 0.160 (3) | 0.6301 (16) | 0.4528 (8) | 0.023 (4)* | |
| H8 | 1.260 (3) | 0.9720 (15) | 0.6758 (7) | 0.019 (4)* | |
| H12B | 1.068 (3) | 1.4823 (16) | 0.6573 (8) | 0.021 (4)* | |
| H14B | 0.780 (3) | 1.3357 (16) | 0.7997 (8) | 0.023 (4)* | |
| H1B | −0.020 (3) | 0.6828 (15) | 0.5137 (7) | 0.021 (4)* | |
| H22 | 0.313 (3) | 0.8255 (15) | 0.9805 (7) | 0.018 (3)* | |
| H10 | 1.350 (3) | 1.3042 (16) | 0.5915 (8) | 0.023 (4)* | |
| H15B | 1.146 (3) | 1.2548 (17) | 0.8489 (8) | 0.025 (4)* | |
| H13B | 0.851 (3) | 1.5540 (17) | 0.7578 (8) | 0.026 (4)* | |
| H24A | 0.841 (3) | 0.8171 (19) | 1.0287 (9) | 0.036 (5)* | |
| H24B | 0.660 (3) | 0.9237 (19) | 1.0614 (9) | 0.037 (5)* | |
| H23A | 0.483 (4) | 0.609 (2) | 1.0412 (9) | 0.041 (5)* | |
| H19 | 0.599 (3) | 0.9535 (17) | 0.7834 (8) | 0.029 (4)* | |
| H24C | 0.775 (3) | 0.9404 (19) | 0.9890 (9) | 0.036 (5)* | |
| H23B | 0.304 (4) | 0.717 (2) | 1.0772 (10) | 0.043 (5)* | |
| H23C | 0.187 (4) | 0.601 (2) | 1.0128 (9) | 0.043 (5)* |