| x | y | z | Uiso*/Ueq | ||
| O1 | 0.79559 (10) | 0.52119 (6) | −0.07387 (11) | 0.0354 (3) | |
| O2 | 0.69063 (9) | 0.41140 (6) | −0.17045 (10) | 0.0304 (2) | |
| O3 | 0.81387 (8) | 0.14041 (5) | −0.00146 (9) | 0.0220 (2) | |
| O4 | 0.93830 (9) | 0.11554 (6) | 0.20957 (9) | 0.0263 (2) | |
| N1 | 1.11000 (9) | 0.28501 (7) | 0.47925 (10) | 0.0205 (2) | |
| N2 | 1.03176 (10) | 0.24883 (7) | 0.36376 (10) | 0.0200 (2) | |
| N3 | 1.51942 (11) | 0.31448 (7) | 1.07252 (11) | 0.0251 (3) | |
| N4 | 0.77246 (10) | 0.44519 (7) | −0.07681 (11) | 0.0233 (2) | |
| C1 | 1.27580 (12) | 0.33820 (8) | 0.74183 (12) | 0.0211 (3) | |
| H1A | 1.2308 | 0.3810 | 0.6868 | 0.025* | |
| C2 | 1.36107 (12) | 0.35818 (8) | 0.86484 (12) | 0.0217 (3) | |
| H2A | 1.3724 | 0.4141 | 0.8915 | 0.026* | |
| C3 | 1.43165 (11) | 0.29502 (8) | 0.95126 (12) | 0.0199 (3) | |
| C4 | 1.40814 (11) | 0.21103 (8) | 0.90855 (12) | 0.0205 (3) | |
| H4A | 1.4511 | 0.1679 | 0.9641 | 0.025* | |
| C5 | 1.32196 (11) | 0.19195 (8) | 0.78513 (12) | 0.0204 (3) | |
| H5A | 1.3078 | 0.1360 | 0.7594 | 0.024* | |
| C6 | 1.25546 (11) | 0.25480 (8) | 0.69791 (12) | 0.0190 (3) | |
| C7 | 1.16926 (11) | 0.23101 (8) | 0.56787 (12) | 0.0200 (3) | |
| H7A | 1.1563 | 0.1742 | 0.5477 | 0.024* | |
| C8 | 0.97180 (11) | 0.29570 (8) | 0.25563 (12) | 0.0186 (2) | |
| C9 | 0.89357 (11) | 0.25738 (8) | 0.13494 (12) | 0.0185 (2) | |
| C10 | 0.82866 (11) | 0.30810 (8) | 0.02772 (12) | 0.0188 (2) | |
| H10A | 0.7750 | 0.2839 | −0.0500 | 0.023* | |
| C11 | 0.84340 (11) | 0.39425 (8) | 0.03584 (12) | 0.0200 (3) | |
| C12 | 0.92453 (12) | 0.43263 (8) | 0.15043 (13) | 0.0227 (3) | |
| H12A | 0.9362 | 0.4906 | 0.1531 | 0.027* | |
| C13 | 0.98667 (12) | 0.38414 (8) | 0.25861 (13) | 0.0219 (3) | |
| H13A | 1.0396 | 0.4097 | 0.3355 | 0.026* | |
| C14 | 0.88536 (11) | 0.16499 (8) | 0.12145 (12) | 0.0197 (3) | |
| C15 | 0.80366 (13) | 0.05029 (8) | −0.02550 (13) | 0.0235 (3) | |
| H15A | 0.8831 | 0.0233 | 0.0262 | 0.028* | |
| H15B | 0.7926 | 0.0394 | −0.1199 | 0.028* | |
| C16 | 0.69201 (16) | 0.01346 (9) | 0.01292 (16) | 0.0362 (4) | |
| H16A | 0.6876 | −0.0459 | −0.0045 | 0.054* | |
| H16B | 0.6132 | 0.0396 | −0.0389 | 0.054* | |
| H16C | 0.7038 | 0.0230 | 0.1068 | 0.054* | |
| C17 | 1.57956 (12) | 0.24807 (9) | 1.16534 (13) | 0.0243 (3) | |
| H17A | 1.6259 | 0.2111 | 1.1230 | 0.036* | |
| H17B | 1.5141 | 0.2169 | 1.1902 | 0.036* | |
| H17C | 1.6385 | 0.2722 | 1.2442 | 0.036* | |
| C18 | 1.53899 (13) | 0.40099 (8) | 1.11646 (13) | 0.0276 (3) | |
| H18A | 1.5651 | 0.4334 | 1.0511 | 0.041* | |
| H18B | 1.6051 | 0.4037 | 1.2012 | 0.041* | |
| H18C | 1.4598 | 0.4233 | 1.1262 | 0.041* | |
| H1N2 | 1.0273 (15) | 0.1942 (11) | 0.3542 (16) | 0.034 (4)* |