| x | y | z | Uiso*/Ueq | ||
| C1 | 0.2833 (6) | −0.0987 (4) | 0.6432 (4) | 0.0325 (18) | |
| C2 | 0.2129 (7) | −0.1041 (5) | 0.7006 (5) | 0.049 (2) | |
| H2 | 0.2220 | −0.0601 | 0.7401 | 0.059* | |
| C3 | 0.1277 (7) | −0.1734 (6) | 0.7021 (5) | 0.059 (3) | |
| H3 | 0.0776 | −0.1764 | 0.7415 | 0.071* | |
| C4 | 0.1185 (8) | −0.2362 (6) | 0.6459 (6) | 0.068 (3) | |
| H4 | 0.0606 | −0.2834 | 0.6457 | 0.082* | |
| C5 | 0.1902 (8) | −0.2329 (5) | 0.5900 (5) | 0.064 (3) | |
| H5 | 0.1836 | −0.2790 | 0.5522 | 0.077* | |
| C6 | 0.2728 (6) | −0.1636 (4) | 0.5869 (4) | 0.043 (2) | |
| H6 | 0.3214 | −0.1608 | 0.5467 | 0.052* | |
| C7 | 0.3040 (6) | 0.0764 (4) | 0.5736 (3) | 0.0283 (17) | |
| C8 | 0.1933 (6) | 0.0576 (5) | 0.5384 (4) | 0.0391 (18) | |
| H8 | 0.1545 | 0.0022 | 0.5497 | 0.047* | |
| C9 | 0.1373 (7) | 0.1183 (5) | 0.4863 (4) | 0.051 (2) | |
| H9 | 0.0611 | 0.1040 | 0.4616 | 0.062* | |
| C10 | 0.1919 (7) | 0.1986 (5) | 0.4707 (4) | 0.042 (2) | |
| H10 | 0.1531 | 0.2403 | 0.4354 | 0.050* | |
| C11 | 0.3001 (7) | 0.2193 (4) | 0.5050 (4) | 0.042 (2) | |
| H11 | 0.3376 | 0.2751 | 0.4932 | 0.050* | |
| C12 | 0.3570 (6) | 0.1599 (4) | 0.5572 (4) | 0.040 (2) | |
| H12 | 0.4324 | 0.1758 | 0.5822 | 0.048* | |
| C13 | 0.5126 (5) | −0.0399 (4) | 0.5971 (4) | 0.0340 (18) | |
| H13A | 0.4876 | −0.0918 | 0.5633 | 0.041* | |
| H13B | 0.5410 | 0.0103 | 0.5663 | 0.041* | |
| C14 | 0.6120 (5) | −0.0706 (4) | 0.6553 (4) | 0.0317 (17) | |
| H14A | 0.6859 | −0.0807 | 0.6315 | 0.038* | |
| H14B | 0.5904 | −0.1286 | 0.6794 | 0.038* | |
| C15 | 0.7216 (6) | 0.1045 (4) | 0.6777 (4) | 0.0324 (18) | |
| C16 | 0.6805 (7) | 0.1910 (4) | 0.6570 (4) | 0.039 (2) | |
| H16 | 0.6040 | 0.2091 | 0.6688 | 0.047* | |
| C17 | 0.7460 (7) | 0.2512 (5) | 0.6202 (4) | 0.055 (2) | |
| H17 | 0.7153 | 0.3103 | 0.6069 | 0.066* | |
| C18 | 0.8549 (8) | 0.2266 (6) | 0.6024 (4) | 0.057 (3) | |
| H18 | 0.9004 | 0.2688 | 0.5768 | 0.069* | |
| C19 | 0.9000 (7) | 0.1414 (6) | 0.6211 (4) | 0.058 (2) | |
| H19 | 0.9761 | 0.1244 | 0.6079 | 0.070* | |
| C20 | 0.8349 (6) | 0.0805 (5) | 0.6592 (4) | 0.045 (2) | |
| H20 | 0.8669 | 0.0219 | 0.6730 | 0.053* | |
| C21 | 0.7412 (6) | −0.0228 (4) | 0.7992 (4) | 0.0316 (18) | |
| C22 | 0.7937 (6) | −0.1062 (4) | 0.7984 (5) | 0.046 (2) | |
| H22 | 0.7785 | −0.1444 | 0.7554 | 0.055* | |
| C23 | 0.8685 (7) | −0.1366 (5) | 0.8588 (5) | 0.062 (3) | |
| H23 | 0.9070 | −0.1943 | 0.8565 | 0.075* | |
| C24 | 0.8876 (6) | −0.0838 (5) | 0.9224 (4) | 0.050 (2) | |
| H24 | 0.9376 | −0.1055 | 0.9647 | 0.060* | |
| C25 | 0.8347 (6) | −0.0003 (5) | 0.9246 (4) | 0.043 (2) | |
| H25 | 0.8478 | 0.0368 | 0.9684 | 0.052* | |
| C26 | 0.7628 (6) | 0.0299 (4) | 0.8635 (4) | 0.041 (2) | |
| H26 | 0.7266 | 0.0886 | 0.8653 | 0.049* | |
| C27 | 0.3015 (7) | 0.1547 (4) | 0.7838 (4) | 0.0366 (19) | |
| C28 | 0.1798 (7) | 0.1421 (4) | 0.7569 (4) | 0.043 (2) | |
| H28 | 0.1481 | 0.1675 | 0.7101 | 0.051* | |
| C29 | 0.1103 (7) | 0.0932 (5) | 0.7995 (5) | 0.050 (2) | |
| H29 | 0.0285 | 0.0858 | 0.7826 | 0.060* | |
| C30 | 0.1562 (6) | 0.0527 (5) | 0.8687 (4) | 0.045 (2) | |
| H30 | 0.1052 | 0.0183 | 0.8970 | 0.054* | |
| C31 | 0.2735 (6) | 0.0626 (5) | 0.8951 (4) | 0.0415 (18) | |
| H31 | 0.3040 | 0.0346 | 0.9411 | 0.050* | |
| C32 | 0.3488 (6) | 0.1149 (4) | 0.8534 (4) | 0.0294 (17) | |
| C33 | 0.4714 (6) | 0.1389 (4) | 0.8655 (4) | 0.0319 (18) | |
| H33 | 0.5261 | 0.1246 | 0.9116 | 0.038* | |
| C34 | 0.4981 (6) | 0.1950 (4) | 0.8056 (4) | 0.035 (2) | |
| H34 | 0.5756 | 0.2270 | 0.8028 | 0.042* | |
| C35 | 0.4014 (7) | 0.2019 (4) | 0.7521 (4) | 0.038 (2) | |
| H35 | 0.3957 | 0.2409 | 0.7058 | 0.046* | |
| N1 | 0.4613 (5) | −0.0796 (3) | 0.8004 (3) | 0.0340 (16) | |
| N2 | 0.4855 (6) | −0.0931 (4) | 0.8660 (4) | 0.0495 (19) | |
| N3 | 0.5048 (7) | −0.1117 (5) | 0.9303 (4) | 0.082 (3) | |
| P1 | 0.38539 (16) | 0.00036 (11) | 0.64504 (10) | 0.0282 (5) | |
| P2 | 0.63247 (16) | 0.02162 (11) | 0.72512 (11) | 0.0288 (5) | |
| Ru1 | 0.45473 (5) | 0.05865 (3) | 0.75994 (3) | 0.02632 (16) |