| x | y | z | Uiso*/Ueq | ||
| N1 | 0.45958 (12) | 0.2679 (4) | 0.41243 (11) | 0.0227 (5) | |
| N2 | 0.44655 (12) | 0.1498 (4) | 0.29112 (11) | 0.0228 (5) | |
| N3 | 0.50228 (12) | 0.3557 (4) | 0.31965 (12) | 0.0232 (5) | |
| H3N | 0.5206 (17) | 0.441 (6) | 0.2883 (17) | 0.034 (8)* | |
| N4 | 0.55437 (15) | 0.6210 (5) | 0.43462 (14) | 0.0306 (5) | |
| H4A | 0.5543 (18) | 0.650 (6) | 0.483 (2) | 0.047 (9)* | |
| H4B | 0.5900 (18) | 0.694 (6) | 0.4217 (17) | 0.038 (8)* | |
| C1 | 0.36387 (14) | −0.0976 (5) | 0.34673 (13) | 0.0221 (5) | |
| C2 | 0.32601 (15) | −0.2542 (5) | 0.28099 (14) | 0.0275 (6) | |
| H2 | 0.3384 | −0.2297 | 0.2369 | 0.033* | |
| C3 | 0.26999 (16) | −0.4464 (5) | 0.27973 (16) | 0.0326 (6) | |
| H3 | 0.2450 | −0.5525 | 0.2349 | 0.039* | |
| C4 | 0.25056 (16) | −0.4837 (5) | 0.34337 (16) | 0.0317 (6) | |
| H4 | 0.2119 | −0.6128 | 0.3420 | 0.038* | |
| C5 | 0.28814 (18) | −0.3303 (6) | 0.40898 (17) | 0.0405 (7) | |
| H5 | 0.2754 | −0.3557 | 0.4528 | 0.049* | |
| C6 | 0.34456 (17) | −0.1385 (6) | 0.41101 (16) | 0.0352 (7) | |
| H6 | 0.3700 | −0.0352 | 0.4563 | 0.042* | |
| C7 | 0.42378 (14) | 0.1068 (5) | 0.34941 (13) | 0.0205 (5) | |
| C8 | 0.50768 (14) | 0.4241 (5) | 0.39146 (13) | 0.0223 (5) | |
| N5 | 0.18197 (12) | 0.2602 (4) | 0.01779 (11) | 0.0225 (5) | |
| N6 | 0.17613 (13) | −0.1706 (4) | 0.02735 (12) | 0.0241 (5) | |
| H6N | 0.165 (2) | −0.339 (7) | 0.0188 (19) | 0.057 (10)* | |
| N7 | 0.25003 (12) | −0.1005 (4) | 0.08543 (11) | 0.0247 (5) | |
| N8 | 0.31434 (13) | 0.3193 (5) | 0.12197 (13) | 0.0257 (5) | |
| H8A | 0.3424 (19) | 0.261 (6) | 0.1652 (19) | 0.042 (9)* | |
| H8B | 0.302 (2) | 0.500 (7) | 0.1168 (19) | 0.055 (10)* | |
| C9 | 0.05728 (14) | 0.0322 (5) | −0.07822 (14) | 0.0237 (5) | |
| C10 | 0.03648 (17) | 0.2181 (5) | −0.13815 (16) | 0.0341 (7) | |
| H10 | 0.0741 | 0.3502 | −0.1371 | 0.041* | |
| C11 | −0.04013 (18) | 0.2079 (6) | −0.19945 (17) | 0.0444 (8) | |
| H11 | −0.0542 | 0.3339 | −0.2399 | 0.053* | |
| C12 | −0.09593 (17) | 0.0147 (6) | −0.20168 (17) | 0.0423 (8) | |
| H12 | −0.1477 | 0.0092 | −0.2435 | 0.051* | |
| C13 | −0.07527 (17) | −0.1708 (6) | −0.14209 (18) | 0.0417 (8) | |
| H13 | −0.1131 | −0.3025 | −0.1432 | 0.050* | |
| C14 | 0.00090 (17) | −0.1621 (6) | −0.08100 (16) | 0.0345 (6) | |
| H14A | 0.0148 | −0.2891 | −0.0408 | 0.041* | |
| C15 | 0.13744 (15) | 0.0420 (5) | −0.01207 (13) | 0.0219 (5) | |
| C16 | 0.24976 (14) | 0.1614 (5) | 0.07732 (13) | 0.0198 (5) |