| x | y | z | Uiso*/Ueq | ||
| O2 | 0.93631 (11) | 0.2790 (3) | 0.03272 (10) | 0.0595 (6) | |
| O3 | 1.26910 (13) | 0.2449 (4) | 0.15628 (14) | 0.0940 (9) | |
| O11 | 0.79117 (14) | 0.2673 (4) | 0.16249 (13) | 0.0868 (9) | |
| O12 | 0.66171 (11) | 0.0894 (3) | 0.09995 (9) | 0.0520 (6) | |
| N1 | 0.91347 (13) | −0.0488 (3) | 0.10449 (11) | 0.0487 (6) | |
| N3 | 1.12376 (12) | 0.3204 (4) | 0.08928 (11) | 0.0497 (7) | |
| C2 | 0.97001 (15) | 0.1321 (4) | 0.08098 (12) | 0.0450 (7) | |
| C3 | 1.06936 (15) | 0.1361 (4) | 0.11623 (12) | 0.0450 (7) | |
| C4 | 1.10110 (17) | −0.0279 (5) | 0.16998 (14) | 0.0546 (8) | |
| C5 | 1.0390 (2) | −0.2076 (5) | 0.19027 (15) | 0.0634 (10) | |
| C6 | 0.94768 (18) | −0.2158 (5) | 0.15792 (15) | 0.0580 (9) | |
| C11 | 0.81146 (16) | −0.0501 (4) | 0.07545 (14) | 0.0508 (8) | |
| C12 | 0.75508 (16) | 0.1222 (4) | 0.11859 (14) | 0.0505 (8) | |
| C13 | 0.58947 (17) | 0.2243 (5) | 0.13832 (15) | 0.0569 (9) | |
| C14 | 0.4945 (2) | 0.1252 (7) | 0.1020 (2) | 0.0982 (15) | |
| C15 | 0.6042 (2) | 0.1659 (8) | 0.22108 (18) | 0.0934 (14) | |
| C16 | 0.5968 (3) | 0.4858 (6) | 0.1224 (3) | 0.1150 (18) | |
| C31 | 1.21909 (17) | 0.3673 (5) | 0.11050 (15) | 0.0577 (9) | |
| C32 | 1.25913 (17) | 0.5768 (6) | 0.07310 (16) | 0.0683 (10) | |
| H3 | 1.09400 | 0.41360 | 0.05580 | 0.0590* | |
| H4 | 1.16570 | −0.02040 | 0.19410 | 0.0650* | |
| H5 | 1.06240 | −0.32280 | 0.22700 | 0.0750* | |
| H6 | 0.90590 | −0.33820 | 0.17180 | 0.0690* | |
| H14A | 0.44270 | 0.19330 | 0.12570 | 0.1480* | |
| H14B | 0.49430 | −0.04570 | 0.10780 | 0.1480* | |
| H14C | 0.48610 | 0.16470 | 0.04930 | 0.1480* | |
| H15A | 0.66300 | 0.23860 | 0.24400 | 0.1400* | |
| H15B | 0.60820 | −0.00460 | 0.22760 | 0.1400* | |
| H15C | 0.55080 | 0.22640 | 0.24460 | 0.1400* | |
| H16A | 0.65600 | 0.54750 | 0.14840 | 0.1730* | |
| H16B | 0.54300 | 0.56810 | 0.13940 | 0.1730* | |
| H16C | 0.59610 | 0.50990 | 0.06910 | 0.1730* | |
| H32A | 1.31990 | 0.53370 | 0.05670 | 0.1030* | |
| H32B | 1.26860 | 0.70740 | 0.10820 | 0.1030* | |
| H32C | 1.21470 | 0.62420 | 0.03030 | 0.1030* | |
| H111 | 0.78650 | −0.20760 | 0.07980 | 0.0610* | |
| H112 | 0.80430 | −0.00530 | 0.02370 | 0.0610* |