| x | y | z | Uiso*/Ueq | ||
| O1 | 0.15097 (18) | 0.56820 (10) | 0.5040 (3) | 0.0233 (4) | |
| O10 | 0.08596 (17) | 0.70330 (9) | 0.6331 (3) | 0.0221 (4) | |
| O14 | 0.13825 (19) | 0.55047 (11) | 0.1764 (4) | 0.0299 (5) | |
| O15 | 0.2504 (2) | 0.73924 (11) | 0.7780 (4) | 0.0338 (5) | |
| C2 | 0.1964 (2) | 0.55372 (12) | 0.3251 (5) | 0.0227 (6) | |
| C3 | 0.3271 (2) | 0.54399 (13) | 0.3346 (5) | 0.0238 (6) | |
| H3A | 0.3477 | 0.5027 | 0.2718 | 0.029* | |
| H3B | 0.3528 | 0.5427 | 0.4761 | 0.029* | |
| C4 | 0.3912 (2) | 0.59802 (13) | 0.2261 (4) | 0.0221 (6) | |
| H4 | 0.3547 | 0.6031 | 0.0907 | 0.026* | |
| C5 | 0.3778 (2) | 0.65980 (13) | 0.3371 (5) | 0.0217 (5) | |
| H5 | 0.4104 | 0.6627 | 0.4679 | 0.026* | |
| C6 | 0.3236 (2) | 0.71018 (13) | 0.2639 (5) | 0.0228 (5) | |
| H6 | 0.2880 | 0.7067 | 0.1356 | 0.027* | |
| C7 | 0.3150 (3) | 0.77242 (14) | 0.3707 (5) | 0.0249 (6) | |
| H7A | 0.3313 | 0.8074 | 0.2751 | 0.030* | |
| H7B | 0.3761 | 0.7740 | 0.4767 | 0.030* | |
| C8 | 0.1937 (3) | 0.78283 (13) | 0.4646 (5) | 0.0236 (6) | |
| H8A | 0.1850 | 0.8280 | 0.5058 | 0.028* | |
| H8B | 0.1309 | 0.7730 | 0.3660 | 0.028* | |
| C9 | 0.1814 (3) | 0.74016 (13) | 0.6434 (5) | 0.0231 (6) | |
| C11 | 0.0719 (2) | 0.65729 (13) | 0.7937 (4) | 0.0227 (6) | |
| H11 | 0.1511 | 0.6395 | 0.8309 | 0.027* | |
| C12 | −0.0051 (3) | 0.60478 (14) | 0.7118 (5) | 0.0249 (6) | |
| H12A | −0.0009 | 0.5679 | 0.8039 | 0.030* | |
| H12B | −0.0882 | 0.6199 | 0.7106 | 0.030* | |
| C13 | 0.0263 (2) | 0.58247 (14) | 0.5055 (5) | 0.0252 (6) | |
| H13A | −0.0200 | 0.5439 | 0.4709 | 0.030* | |
| H13B | 0.0082 | 0.6161 | 0.4063 | 0.030* | |
| C15 | 0.5218 (2) | 0.58492 (13) | 0.1992 (4) | 0.0215 (5) | |
| C16 | 0.5869 (2) | 0.54591 (13) | 0.3230 (5) | 0.0238 (6) | |
| H16 | 0.5477 | 0.5230 | 0.4262 | 0.029* | |
| C17 | 0.7081 (3) | 0.53929 (14) | 0.3008 (5) | 0.0261 (6) | |
| H17 | 0.7515 | 0.5124 | 0.3885 | 0.031* | |
| C18 | 0.7656 (2) | 0.57231 (13) | 0.1494 (5) | 0.0258 (6) | |
| H18 | 0.8487 | 0.5678 | 0.1318 | 0.031* | |
| C19 | 0.7017 (3) | 0.61141 (14) | 0.0255 (5) | 0.0260 (6) | |
| H19 | 0.7411 | 0.6342 | −0.0778 | 0.031* | |
| C20 | 0.5811 (3) | 0.61804 (14) | 0.0487 (5) | 0.0250 (6) | |
| H20 | 0.5382 | 0.6454 | −0.0384 | 0.030* | |
| C21 | 0.0176 (3) | 0.68939 (15) | 0.9724 (5) | 0.0283 (6) | |
| H21A | 0.0712 | 0.7226 | 1.0218 | 0.043* | |
| H21B | 0.0041 | 0.6578 | 1.0781 | 0.043* | |
| H21C | −0.0581 | 0.7087 | 0.9340 | 0.043* |