| x | y | z | Uiso*/Ueq | ||
| O1 | 0.14655 (11) | 0.50117 (6) | 0.61894 (10) | 0.0224 (3) | |
| O2 | 0.44626 (12) | 0.53397 (6) | 0.81027 (11) | 0.0249 (3) | |
| N1 | 0.03170 (13) | 0.66755 (7) | 0.47517 (13) | 0.0215 (3) | |
| N2 | 0.26664 (14) | 0.68759 (7) | 0.76527 (14) | 0.0236 (3) | |
| C1 | 0.14015 (15) | 0.55793 (8) | 0.56522 (14) | 0.0167 (3) | |
| C2 | 0.23152 (15) | 0.57818 (8) | 0.51555 (15) | 0.0168 (3) | |
| H2 | 0.1954 | 0.6114 | 0.4396 | 0.020* | |
| C3 | 0.30105 (15) | 0.51652 (8) | 0.48769 (15) | 0.0173 (3) | |
| H3 | 0.3031 | 0.4743 | 0.5421 | 0.021* | |
| C4 | 0.25950 (16) | 0.49385 (8) | 0.35333 (15) | 0.0188 (3) | |
| C5 | 0.22108 (16) | 0.47470 (8) | 0.24269 (16) | 0.0202 (4) | |
| C6 | 0.38544 (15) | 0.58614 (8) | 0.75844 (15) | 0.0177 (3) | |
| C7 | 0.35663 (15) | 0.60721 (8) | 0.62014 (15) | 0.0175 (3) | |
| H7 | 0.3676 | 0.6595 | 0.6106 | 0.021* | |
| C8 | 0.42148 (16) | 0.55980 (8) | 0.55808 (15) | 0.0179 (3) | |
| H8 | 0.4875 | 0.5304 | 0.6245 | 0.021* | |
| C9 | 0.46337 (16) | 0.59998 (8) | 0.47593 (15) | 0.0198 (3) | |
| C10 | 0.50391 (16) | 0.63388 (8) | 0.41551 (15) | 0.0200 (4) | |
| C11 | 0.04630 (15) | 0.61189 (8) | 0.55421 (15) | 0.0171 (3) | |
| C12 | −0.01798 (17) | 0.60341 (8) | 0.62740 (17) | 0.0241 (4) | |
| H12 | −0.0064 | 0.5624 | 0.6805 | 0.029* | |
| C13 | −0.09935 (18) | 0.65600 (9) | 0.62137 (19) | 0.0303 (4) | |
| H13 | −0.1441 | 0.6521 | 0.6711 | 0.036* | |
| C14 | −0.11435 (18) | 0.71411 (9) | 0.54191 (18) | 0.0302 (4) | |
| H14 | −0.1687 | 0.7514 | 0.5367 | 0.036* | |
| C15 | −0.04852 (17) | 0.71700 (9) | 0.46982 (17) | 0.0270 (4) | |
| H15 | −0.0612 | 0.7565 | 0.4132 | 0.032* | |
| C16 | 0.17317 (16) | 0.45234 (8) | 0.10882 (15) | 0.0208 (4) | |
| C17 | 0.06057 (18) | 0.42003 (8) | 0.04773 (17) | 0.0282 (4) | |
| H17 | 0.0149 | 0.4108 | 0.0952 | 0.034* | |
| C18 | 0.0143 (2) | 0.40106 (9) | −0.08242 (17) | 0.0364 (5) | |
| H18 | −0.0629 | 0.3789 | −0.1238 | 0.044* | |
| C19 | 0.0804 (2) | 0.41430 (10) | −0.15217 (18) | 0.0406 (6) | |
| H19 | 0.0486 | 0.4013 | −0.2413 | 0.049* | |
| C20 | 0.1925 (2) | 0.44636 (10) | −0.09211 (18) | 0.0370 (5) | |
| H20 | 0.2375 | 0.4558 | −0.1402 | 0.044* | |
| C21 | 0.23975 (19) | 0.46490 (9) | 0.03804 (16) | 0.0274 (4) | |
| H21 | 0.3177 | 0.4862 | 0.0794 | 0.033* | |
| C22 | 0.33415 (15) | 0.63164 (8) | 0.83025 (15) | 0.0187 (3) | |
| C23 | 0.35862 (17) | 0.61505 (9) | 0.95735 (16) | 0.0244 (4) | |
| H23 | 0.4081 | 0.5753 | 1.0000 | 0.029* | |
| C24 | 0.30935 (18) | 0.65777 (10) | 1.02106 (18) | 0.0313 (4) | |
| H24 | 0.3238 | 0.6477 | 1.1081 | 0.038* | |
| C25 | 0.23927 (18) | 0.71490 (9) | 0.95603 (18) | 0.0309 (4) | |
| H25 | 0.2044 | 0.7452 | 0.9972 | 0.037* | |
| C26 | 0.22022 (18) | 0.72774 (9) | 0.82891 (18) | 0.0290 (4) | |
| H26 | 0.1713 | 0.7674 | 0.7847 | 0.035* | |
| C27 | 0.55587 (15) | 0.67731 (8) | 0.34887 (15) | 0.0187 (3) | |
| C28 | 0.56084 (16) | 0.75148 (8) | 0.36530 (16) | 0.0224 (4) | |
| H28 | 0.5309 | 0.7727 | 0.4210 | 0.027* | |
| C29 | 0.60909 (17) | 0.79383 (9) | 0.30078 (18) | 0.0279 (4) | |
| H29 | 0.6126 | 0.8442 | 0.3126 | 0.033* | |
| C30 | 0.65229 (18) | 0.76346 (9) | 0.21905 (18) | 0.0292 (4) | |
| H30 | 0.6837 | 0.7930 | 0.1733 | 0.035* | |
| C31 | 0.64973 (18) | 0.69037 (9) | 0.20388 (17) | 0.0289 (4) | |
| H31 | 0.6810 | 0.6696 | 0.1490 | 0.035* | |
| C32 | 0.60178 (17) | 0.64693 (8) | 0.26814 (16) | 0.0227 (4) | |
| H32 | 0.6002 | 0.5966 | 0.2572 | 0.027* |