| x | y | z | Uiso*/Ueq | ||
| N1 | 0.32493 (12) | 0.0027 (2) | 0.63912 (17) | 0.0476 (4) | |
| H1N | 0.324 | −0.0067 | 0.7291 | 0.057* | |
| O1 | 0.27687 (12) | −0.0838 (2) | 0.41847 (15) | 0.0654 (5) | |
| C1 | 0.27534 (13) | −0.0900 (2) | 0.5470 (2) | 0.0446 (5) | |
| C2 | 0.21752 (13) | −0.2015 (2) | 0.6052 (2) | 0.0435 (5) | |
| C3 | 0.15307 (16) | −0.2637 (3) | 0.5109 (2) | 0.0523 (5) | |
| H3 | 0.1478 | −0.2349 | 0.4153 | 0.063* | |
| C4 | 0.09687 (16) | −0.3669 (3) | 0.5561 (3) | 0.0601 (6) | |
| H4 | 0.0532 | −0.4056 | 0.492 | 0.072* | |
| C5 | 0.10537 (18) | −0.4130 (3) | 0.6967 (3) | 0.0664 (7) | |
| H5 | 0.0679 | −0.4843 | 0.7276 | 0.08* | |
| C6 | 0.16901 (17) | −0.3537 (3) | 0.7909 (3) | 0.0655 (7) | |
| H6 | 0.1745 | −0.3852 | 0.8859 | 0.079* | |
| C7 | 0.22549 (17) | −0.2472 (3) | 0.7468 (2) | 0.0534 (5) | |
| H7 | 0.2683 | −0.2068 | 0.8118 | 0.064* | |
| C8 | 0.37898 (15) | 0.1165 (3) | 0.5877 (2) | 0.0523 (5) | |
| C9 | 0.36263 (18) | 0.2796 (3) | 0.5956 (3) | 0.0611 (6) | |
| C10 | 0.4128 (2) | 0.3869 (4) | 0.5370 (4) | 0.0872 (10) | |
| H10 | 0.4028 | 0.4971 | 0.5414 | 0.105* | |
| C11 | 0.4773 (3) | 0.3323 (6) | 0.4721 (5) | 0.1051 (13) | |
| H11 | 0.5097 | 0.4056 | 0.431 | 0.126* | |
| C12 | 0.4940 (2) | 0.1719 (6) | 0.4678 (4) | 0.0922 (10) | |
| H12 | 0.5382 | 0.1373 | 0.4245 | 0.111* | |
| C13 | 0.44632 (17) | 0.0583 (4) | 0.5268 (3) | 0.0714 (7) | |
| C14 | 0.46683 (19) | −0.1163 (3) | 0.5241 (4) | 0.0916 (10) | |
| H14A | 0.5245 | −0.1288 | 0.5198 | 0.137* | |
| H14B | 0.4358 | −0.1657 | 0.4421 | 0.137* | |
| H14C | 0.4535 | −0.1671 | 0.6088 | 0.137* | |
| C15 | 0.29134 (19) | 0.3401 (3) | 0.6634 (3) | 0.0813 (8) | |
| H15A | 0.3035 | 0.329 | 0.7649 | 0.122* | |
| H15B | 0.2817 | 0.4516 | 0.6394 | 0.122* | |
| H15C | 0.2432 | 0.2782 | 0.6291 | 0.122* | |
| N2 | 0.82433 (12) | 0.5011 (2) | 0.52006 (18) | 0.0491 (4) | |
| H2N | 0.8272 | 0.4924 | 0.6109 | 0.059* | |
| O2 | 0.87411 (12) | 0.4211 (2) | 0.32326 (16) | 0.0615 (5) | |
| C21 | 0.87462 (13) | 0.4123 (3) | 0.4518 (2) | 0.0432 (5) | |
| C22 | 0.93234 (13) | 0.2984 (2) | 0.5387 (2) | 0.0432 (5) | |
| C23 | 0.99704 (15) | 0.2371 (3) | 0.4762 (2) | 0.0524 (5) | |
| H23 | 1.0031 | 0.268 | 0.3841 | 0.063* | |
| C24 | 1.05223 (16) | 0.1314 (3) | 0.5484 (3) | 0.0617 (6) | |
| H24 | 1.0959 | 0.0927 | 0.5058 | 0.074* | |
| C25 | 1.04286 (19) | 0.0830 (4) | 0.6833 (3) | 0.0695 (7) | |
| H25 | 1.0798 | 0.0102 | 0.7319 | 0.083* | |
| C26 | 0.9794 (2) | 0.1416 (4) | 0.7462 (3) | 0.0706 (7) | |
| H26 | 0.9733 | 0.1089 | 0.8379 | 0.085* | |
| C27 | 0.92362 (17) | 0.2497 (3) | 0.6748 (2) | 0.0552 (6) | |
| H27 | 0.8805 | 0.2892 | 0.7185 | 0.066* | |
| C28 | 0.76616 (16) | 0.6096 (3) | 0.4456 (3) | 0.0574 (6) | |
| C29 | 0.69959 (18) | 0.5439 (5) | 0.3541 (3) | 0.0782 (8) | |
| C30 | 0.6445 (3) | 0.6494 (8) | 0.2804 (4) | 0.1161 (14) | |
| H30 | 0.5997 | 0.6093 | 0.2198 | 0.139* | |
| C31 | 0.6549 (4) | 0.8115 (8) | 0.2950 (5) | 0.1338 (18) | |
| H31 | 0.6174 | 0.8807 | 0.2432 | 0.161* | |
| C32 | 0.7200 (3) | 0.8750 (5) | 0.3850 (5) | 0.1149 (14) | |
| H32 | 0.7256 | 0.9862 | 0.3944 | 0.138* | |
| C33 | 0.7778 (2) | 0.7734 (4) | 0.4626 (3) | 0.0749 (8) | |
| C34 | 0.8494 (3) | 0.8415 (4) | 0.5588 (4) | 0.0956 (11) | |
| H34A | 0.8985 | 0.7854 | 0.5439 | 0.143* | |
| H34B | 0.8406 | 0.8288 | 0.6561 | 0.143* | |
| H34C | 0.855 | 0.954 | 0.5383 | 0.143* | |
| C35 | 0.6868 (2) | 0.3667 (5) | 0.3381 (4) | 0.0944 (11) | |
| H35A | 0.6348 | 0.3462 | 0.2812 | 0.142* | |
| H35B | 0.6876 | 0.3186 | 0.4303 | 0.142* | |
| H35C | 0.73 | 0.3209 | 0.2924 | 0.142* |