| x | y | z | Uiso*/Ueq | ||
| O1 | 0.75439 (18) | 0.26491 (11) | 0.44189 (6) | 0.0196 (3) | |
| C2 | 0.8863 (3) | 0.34214 (16) | 0.41773 (8) | 0.0188 (3) | |
| N3 | 0.8136 (2) | 0.44240 (13) | 0.38381 (7) | 0.0178 (3) | |
| N4 | 0.6120 (2) | 0.47290 (13) | 0.39003 (6) | 0.0166 (3) | |
| C5 | 0.5006 (2) | 0.36039 (15) | 0.37440 (7) | 0.0165 (3) | |
| H5 | 0.3593 | 0.3803 | 0.3796 | 0.020* | |
| C6 | 0.5509 (2) | 0.25838 (16) | 0.42207 (8) | 0.0163 (3) | |
| H6 | 0.4683 | 0.2717 | 0.4602 | 0.020* | |
| C7 | 0.5138 (3) | 0.12801 (16) | 0.39890 (8) | 0.0187 (3) | |
| C8 | 0.6638 (3) | 0.05224 (17) | 0.37881 (9) | 0.0262 (4) | |
| H8 | 0.7946 | 0.0806 | 0.3807 | 0.031* | |
| C9 | 0.6234 (4) | −0.06520 (19) | 0.35596 (10) | 0.0326 (5) | |
| H9 | 0.7270 | −0.1166 | 0.3421 | 0.039* | |
| C10 | 0.4342 (4) | −0.10773 (17) | 0.35327 (9) | 0.0320 (5) | |
| H10 | 0.4073 | −0.1883 | 0.3380 | 0.038* | |
| C11 | 0.2841 (3) | −0.03214 (19) | 0.37300 (10) | 0.0315 (4) | |
| H11 | 0.1535 | −0.0608 | 0.3710 | 0.038* | |
| C12 | 0.3230 (3) | 0.08577 (17) | 0.39586 (9) | 0.0251 (4) | |
| H12 | 0.2191 | 0.1373 | 0.4094 | 0.030* | |
| C13 | 0.5331 (3) | 0.32666 (16) | 0.30550 (8) | 0.0208 (3) | |
| H13A | 0.4971 | 0.3968 | 0.2788 | 0.031* | |
| H13B | 0.4523 | 0.2552 | 0.2946 | 0.031* | |
| H13C | 0.6706 | 0.3063 | 0.2988 | 0.031* | |
| C14 | 0.5736 (3) | 0.52506 (17) | 0.45405 (8) | 0.0225 (4) | |
| H14 | 0.6017 | 0.4607 | 0.4865 | 0.027* | |
| C15 | 0.7025 (3) | 0.63686 (18) | 0.46590 (10) | 0.0310 (4) | |
| H15A | 0.8396 | 0.6123 | 0.4632 | 0.046* | |
| H15B | 0.6756 | 0.6700 | 0.5079 | 0.046* | |
| H15C | 0.6752 | 0.7002 | 0.4342 | 0.046* | |
| C16 | 0.3600 (3) | 0.5623 (2) | 0.45843 (11) | 0.0344 (5) | |
| H16B | 0.2776 | 0.4899 | 0.4511 | 0.052* | |
| H16A | 0.3318 | 0.6253 | 0.4266 | 0.052* | |
| H16C | 0.3334 | 0.5958 | 0.5004 | 0.052* | |
| C17 | 0.9228 (2) | 0.50008 (16) | 0.33572 (8) | 0.0195 (3) | |
| C18 | 0.8239 (3) | 0.60532 (17) | 0.30136 (9) | 0.0245 (4) | |
| H18A | 0.7224 | 0.5718 | 0.2730 | 0.029* | |
| H18B | 0.7594 | 0.6601 | 0.3323 | 0.029* | |
| C19 | 0.9691 (3) | 0.6793 (2) | 0.26320 (11) | 0.0344 (5) | |
| H19C | 0.9013 | 0.7465 | 0.2414 | 0.052* | |
| H19B | 1.0317 | 0.6254 | 0.2322 | 0.052* | |
| H19A | 1.0682 | 0.7139 | 0.2913 | 0.052* | |
| O20 | 1.08450 (19) | 0.46487 (14) | 0.32269 (7) | 0.0296 (3) | |
| O21 | 1.05596 (18) | 0.32428 (13) | 0.42830 (6) | 0.0266 (3) |