| x | y | z | Uiso*/Ueq | ||
| O1 | 0.14003 (11) | 1.05605 (9) | 0.77633 (8) | 0.0145 (2) | |
| O2 | 0.29090 (12) | 0.99023 (9) | 0.61631 (8) | 0.0156 (3) | |
| O3 | −0.38148 (12) | 0.74067 (10) | 0.72722 (9) | 0.0189 (3) | |
| H3 | −0.4389 | 0.6742 | 0.6963 | 0.028* | |
| O4 | −0.33530 (12) | 0.58249 (9) | 0.52444 (9) | 0.0167 (2) | |
| H4 | −0.314 | 0.5462 | 0.4559 | 0.025* | |
| O5 | −0.05442 (13) | 0.61740 (10) | 0.39075 (9) | 0.0185 (3) | |
| H5 | 0.0127 | 0.6524 | 0.3422 | 0.028* | |
| C7 | 0.15489 (17) | 0.98352 (13) | 0.68447 (12) | 0.0121 (3) | |
| C1 | 0.02736 (17) | 0.87858 (13) | 0.63777 (12) | 0.0126 (3) | |
| C2 | −0.11958 (17) | 0.85957 (13) | 0.70290 (12) | 0.0126 (3) | |
| H2 | −0.1378 | 0.9145 | 0.774 | 0.015* | |
| C3 | −0.23803 (17) | 0.75983 (13) | 0.66260 (12) | 0.0129 (3) | |
| C4 | −0.21306 (17) | 0.67861 (13) | 0.55808 (12) | 0.0129 (3) | |
| C5 | −0.06683 (17) | 0.69987 (13) | 0.49284 (12) | 0.0134 (3) | |
| C6 | 0.05370 (16) | 0.79838 (13) | 0.53249 (12) | 0.0134 (3) | |
| H6 | 0.1539 | 0.8116 | 0.4885 | 0.016* | |
| C8 | 0.42258 (18) | 1.09026 (14) | 0.65644 (13) | 0.0182 (3) | |
| H8A | 0.5161 | 1.0867 | 0.6003 | 0.027* | |
| H8B | 0.4712 | 1.0715 | 0.7441 | 0.027* | |
| H8C | 0.3695 | 1.1802 | 0.6521 | 0.027* |