| x | y | z | Uiso*/Ueq | ||
| O5 | 0.86754 (12) | 0.0739 (3) | 0.46156 (9) | 0.0764 (6) | |
| N1 | 0.96224 (16) | 0.4666 (4) | 0.58368 (10) | 0.0631 (6) | |
| N2 | 0.96359 (15) | 0.2825 (4) | 0.54321 (10) | 0.0679 (6) | |
| H2 | 1.0196 | 0.1938 | 0.5466 | 0.082* | |
| N3 | 0.79610 (14) | 0.4095 (4) | 0.49611 (9) | 0.0668 (6) | |
| H3 | 0.8087 | 0.5299 | 0.5212 | 0.080* | |
| N4 | 0.69764 (15) | 0.3902 (4) | 0.45574 (9) | 0.0596 (6) | |
| C1 | 0.87369 (18) | 0.2428 (5) | 0.49730 (13) | 0.0614 (7) | |
| C2 | 0.63193 (18) | 0.5649 (4) | 0.45685 (10) | 0.0542 (6) | |
| C3 | 0.65842 (18) | 0.7846 (5) | 0.49701 (13) | 0.0795 (8) | |
| H3A | 0.6503 | 0.7461 | 0.5368 | 0.119* | |
| H3B | 0.6111 | 0.9157 | 0.4800 | 0.119* | |
| H3C | 0.7309 | 0.8329 | 0.5000 | 0.119* | |
| C4 | 0.52443 (18) | 0.5423 (5) | 0.41536 (11) | 0.0551 (6) | |
| C5 | 0.4445 (2) | 0.7041 (6) | 0.41690 (14) | 0.0928 (10) | |
| H5 | 0.4592 | 0.8337 | 0.4442 | 0.111* | |
| C6 | 0.3434 (2) | 0.6811 (7) | 0.37943 (17) | 0.1109 (12) | |
| H6 | 0.2909 | 0.7936 | 0.3818 | 0.133* | |
| C7 | 0.3200 (2) | 0.4948 (7) | 0.33899 (14) | 0.0934 (10) | |
| H7 | 0.2518 | 0.4792 | 0.3133 | 0.112* | |
| C8 | 0.3977 (2) | 0.3314 (6) | 0.33648 (14) | 0.1002 (11) | |
| H8 | 0.3828 | 0.2028 | 0.3089 | 0.120* | |
| C9 | 0.4984 (2) | 0.3561 (6) | 0.37467 (13) | 0.0836 (9) | |
| H9 | 0.5503 | 0.2416 | 0.3726 | 0.100* | |
| C10 | 1.04459 (19) | 0.5073 (5) | 0.62766 (12) | 0.0618 (7) | |
| C11 | 1.14821 (18) | 0.3686 (5) | 0.63824 (12) | 0.0783 (8) | |
| H11A | 1.1447 | 0.2260 | 0.6622 | 0.117* | |
| H11B | 1.2060 | 0.4706 | 0.6595 | 0.117* | |
| H11C | 1.1600 | 0.3207 | 0.5998 | 0.117* | |
| C12 | 1.03396 (18) | 0.7066 (5) | 0.66970 (11) | 0.0613 (7) | |
| C13 | 0.9504 (2) | 0.8704 (6) | 0.65627 (13) | 0.0774 (8) | |
| H13 | 0.8986 | 0.8551 | 0.6197 | 0.093* | |
| C14 | 0.9416 (2) | 1.0546 (6) | 0.69527 (16) | 0.0880 (9) | |
| H14 | 0.8835 | 1.1601 | 0.6853 | 0.106* | |
| C15 | 1.0179 (3) | 1.0851 (6) | 0.74911 (15) | 0.0845 (9) | |
| H15 | 1.0131 | 1.2126 | 0.7753 | 0.101* | |
| C16 | 1.1002 (2) | 0.9256 (7) | 0.76324 (14) | 0.0906 (10) | |
| H16 | 1.1521 | 0.9426 | 0.7998 | 0.109* | |
| C17 | 1.1083 (2) | 0.7385 (6) | 0.72431 (14) | 0.0815 (9) | |
| H17 | 1.1655 | 0.6309 | 0.7352 | 0.098* |