| x | y | z | Uiso*/Ueq | ||
| C1 | 0.60895 (12) | 0.61918 (11) | 0.71264 (8) | 0.0221 (3) | |
| N2 | 0.67352 (10) | 0.72215 (9) | 0.71977 (6) | 0.0183 (2) | |
| C3 | 0.61969 (11) | 0.81335 (10) | 0.64987 (7) | 0.0162 (2) | |
| H3 | 0.5364 | 0.8516 | 0.6588 | 0.016 (3)* | |
| C4 | 0.57620 (11) | 0.75231 (10) | 0.55983 (7) | 0.0167 (2) | |
| H41 | 0.5341 | 0.8145 | 0.5148 | 0.022 (2)* | |
| H42 | 0.6576 | 0.7180 | 0.5474 | 0.022 (2)* | |
| C41 | 0.47489 (11) | 0.65074 (10) | 0.55714 (7) | 0.0154 (2) | |
| N5 | 0.37687 (9) | 0.62770 (8) | 0.48450 (6) | 0.0160 (2) | |
| C51 | 0.28123 (11) | 0.53968 (10) | 0.48615 (7) | 0.0160 (2) | |
| C6 | 0.17392 (11) | 0.51425 (11) | 0.40906 (7) | 0.0186 (2) | |
| H6 | 0.1692 | 0.5578 | 0.3573 | 0.0233 (17)* | |
| C7 | 0.07669 (12) | 0.42730 (11) | 0.40843 (8) | 0.0216 (3) | |
| H7 | 0.0054 | 0.4109 | 0.3561 | 0.0233 (17)* | |
| C8 | 0.08147 (12) | 0.36181 (11) | 0.48477 (8) | 0.0220 (3) | |
| H8 | 0.0143 | 0.3010 | 0.4833 | 0.0233 (17)* | |
| C9 | 0.18252 (12) | 0.38568 (11) | 0.56076 (8) | 0.0195 (2) | |
| H9 | 0.1839 | 0.3429 | 0.6122 | 0.0233 (17)* | |
| C91 | 0.28508 (11) | 0.47405 (10) | 0.56299 (7) | 0.0168 (2) | |
| C10 | 0.39474 (12) | 0.49926 (10) | 0.63871 (7) | 0.0180 (2) | |
| H10 | 0.4019 | 0.4564 | 0.6911 | 0.022 (3)* | |
| C101 | 0.49068 (11) | 0.58561 (10) | 0.63637 (7) | 0.0173 (2) | |
| C11 | 0.66051 (11) | 0.52633 (10) | 0.78325 (7) | 0.0173 (2) | |
| C12 | 0.67192 (11) | 0.40231 (11) | 0.76360 (7) | 0.0182 (2) | |
| H12 | 0.6417 | 0.3754 | 0.7049 | 0.0262 (16)* | |
| C13 | 0.72750 (11) | 0.31812 (11) | 0.82995 (8) | 0.0217 (3) | |
| H13 | 0.7371 | 0.2341 | 0.8164 | 0.0262 (16)* | |
| C14 | 0.76892 (12) | 0.35674 (12) | 0.91590 (8) | 0.0234 (3) | |
| H14 | 0.8049 | 0.2988 | 0.9611 | 0.0262 (16)* | |
| C15 | 0.75784 (12) | 0.47979 (12) | 0.93583 (8) | 0.0236 (3) | |
| H15 | 0.7867 | 0.5062 | 0.9946 | 0.0262 (16)* | |
| C16 | 0.70445 (12) | 0.56423 (11) | 0.86972 (8) | 0.0208 (3) | |
| H16 | 0.6978 | 0.6486 | 0.8835 | 0.0262 (16)* | |
| C21 | 0.72353 (11) | 0.91467 (10) | 0.65640 (7) | 0.0154 (2) | |
| C22 | 0.68122 (12) | 1.03683 (11) | 0.64243 (7) | 0.0184 (2) | |
| H22 | 0.5871 | 1.0563 | 0.6307 | 0.0257 (16)* | |
| C23 | 0.77463 (13) | 1.13070 (11) | 0.64538 (7) | 0.0210 (3) | |
| H23 | 0.7441 | 1.2136 | 0.6357 | 0.0257 (16)* | |
| C24 | 0.91240 (12) | 1.10332 (11) | 0.66241 (7) | 0.0218 (3) | |
| H24 | 0.9766 | 1.1672 | 0.6646 | 0.0257 (16)* | |
| C25 | 0.95581 (12) | 0.98180 (12) | 0.67630 (8) | 0.0220 (3) | |
| H25 | 1.0500 | 0.9626 | 0.6876 | 0.0257 (16)* | |
| C26 | 0.86247 (12) | 0.88817 (11) | 0.67380 (7) | 0.0190 (2) | |
| H26 | 0.8934 | 0.8055 | 0.6840 | 0.0257 (16)* |