| x | y | z | Uiso*/Ueq | ||
| O1 | 0.07170 (14) | −0.02077 (7) | 0.19458 (16) | 0.0520 (4) | |
| O2 | 0.50913 (16) | 0.05541 (8) | 0.38186 (17) | 0.0554 (5) | |
| O3 | 0.87382 (16) | 0.10480 (8) | 0.40720 (18) | 0.0605 (5) | |
| O4 | 1.4753 (2) | 0.21761 (12) | 0.2984 (3) | 0.1028 (9) | |
| O5 | 1.4051 (2) | 0.21112 (11) | 0.0893 (3) | 0.0926 (8) | |
| O6 | 0.7557 (2) | 0.15662 (12) | −0.0661 (2) | 0.0952 (8) | |
| N1 | 0.65997 (16) | 0.08803 (8) | 0.2177 (2) | 0.0430 (5) | |
| N2 | 0.77984 (17) | 0.10975 (8) | 0.1910 (2) | 0.0435 (5) | |
| N3 | 1.3896 (2) | 0.20500 (9) | 0.2026 (3) | 0.0619 (6) | |
| N4 | 0.71736 (19) | 0.18185 (9) | −0.2805 (2) | 0.0540 (5) | |
| C1 | −0.0899 (2) | −0.12417 (10) | 0.2521 (3) | 0.0543 (6) | |
| H1 | −0.0142 | −0.1398 | 0.2244 | 0.065* | |
| C2 | −0.2068 (3) | −0.15693 (11) | 0.2395 (3) | 0.0631 (7) | |
| H2A | −0.2098 | −0.1947 | 0.2036 | 0.076* | |
| C3 | −0.3193 (2) | −0.13453 (11) | 0.2792 (3) | 0.0574 (7) | |
| H3 | −0.3983 | −0.1570 | 0.2701 | 0.069* | |
| C4 | −0.3152 (2) | −0.07925 (11) | 0.3320 (3) | 0.0544 (6) | |
| H4 | −0.3911 | −0.0639 | 0.3599 | 0.065* | |
| C5 | −0.1976 (2) | −0.04604 (10) | 0.3440 (2) | 0.0453 (6) | |
| H5 | −0.1955 | −0.0081 | 0.3787 | 0.054* | |
| C6 | −0.0841 (2) | −0.06820 (9) | 0.3056 (2) | 0.0407 (5) | |
| C7 | 0.0453 (2) | −0.03359 (10) | 0.3232 (2) | 0.0459 (6) | |
| H7A | 0.0366 | 0.0028 | 0.3707 | 0.055* | |
| H7B | 0.1199 | −0.0563 | 0.3742 | 0.055* | |
| C8 | 0.19366 (19) | 0.00386 (9) | 0.1859 (2) | 0.0389 (5) | |
| C9 | 0.2933 (2) | 0.01794 (9) | 0.2933 (2) | 0.0407 (5) | |
| H9 | 0.2796 | 0.0112 | 0.3791 | 0.049* | |
| C10 | 0.41497 (19) | 0.04237 (9) | 0.2735 (2) | 0.0378 (5) | |
| C11 | 0.43622 (19) | 0.05309 (9) | 0.1444 (2) | 0.0370 (5) | |
| C12 | 0.3322 (2) | 0.03864 (10) | 0.0385 (2) | 0.0438 (5) | |
| H12 | 0.3443 | 0.0459 | −0.0477 | 0.053* | |
| C13 | 0.2125 (2) | 0.01410 (10) | 0.0570 (2) | 0.0443 (5) | |
| H13 | 0.1446 | 0.0044 | −0.0156 | 0.053* | |
| C14 | 0.5624 (2) | 0.07781 (9) | 0.1208 (2) | 0.0413 (5) | |
| H14 | 0.5722 | 0.0862 | 0.0344 | 0.050* | |
| C15 | 0.8836 (2) | 0.11689 (9) | 0.2939 (2) | 0.0409 (5) | |
| C16 | 1.0138 (2) | 0.14008 (9) | 0.2640 (2) | 0.0389 (5) | |
| C17 | 1.1128 (2) | 0.15662 (10) | 0.3697 (3) | 0.0504 (6) | |
| H17 | 1.0960 | 0.1535 | 0.4554 | 0.060* | |
| C18 | 1.2367 (2) | 0.17777 (11) | 0.3517 (3) | 0.0536 (6) | |
| H18 | 1.3035 | 0.1890 | 0.4239 | 0.064* | |
| C19 | 1.2585 (2) | 0.18182 (9) | 0.2247 (3) | 0.0456 (6) | |
| C20 | 1.1643 (2) | 0.16467 (12) | 0.1179 (3) | 0.0596 (7) | |
| H20 | 1.1825 | 0.1672 | 0.0326 | 0.072* | |
| C21 | 1.0410 (2) | 0.14332 (12) | 0.1380 (3) | 0.0566 (7) | |
| H21 | 0.9756 | 0.1310 | 0.0656 | 0.068* | |
| C22 | 0.7086 (3) | 0.14686 (13) | −0.1811 (4) | 0.0675 (8) | |
| H22 | 0.6620 | 0.1115 | −0.2011 | 0.081* | |
| C23 | 0.6524 (4) | 0.1653 (2) | −0.4133 (4) | 0.1072 (13) | |
| H23A | 0.6184 | 0.1257 | −0.4128 | 0.161* | |
| H23B | 0.7172 | 0.1674 | −0.4706 | 0.161* | |
| H23C | 0.5782 | 0.1917 | −0.4450 | 0.161* | |
| C24 | 0.7845 (4) | 0.23712 (15) | −0.2607 (5) | 0.1139 (15) | |
| H24A | 0.8578 | 0.2379 | −0.3085 | 0.171* | |
| H24B | 0.8202 | 0.2428 | −0.1676 | 0.171* | |
| H24C | 0.7210 | 0.2681 | −0.2927 | 0.171* | |
| H2' | 0.784 (2) | 0.1204 (10) | 0.1096 (12) | 0.046 (7)* | |
| H2O | 0.580 (2) | 0.0665 (14) | 0.355 (3) | 0.101 (12)* |