| x | y | z | Uiso*/Ueq | ||
| C1 | 0.9475 (5) | 0.2043 (4) | 0.3616 (4) | 0.0200 (12) | |
| C2 | 0.8727 (5) | 0.2354 (4) | 0.3038 (4) | 0.0182 (11) | |
| H2 | 0.8617 | 0.1993 | 0.256 | 0.022* | |
| C3 | 0.8146 (5) | 0.3197 (4) | 0.3169 (4) | 0.0223 (13) | |
| H3 | 0.7666 | 0.3407 | 0.2766 | 0.027* | |
| C4 | 0.8250 (5) | 0.3741 (4) | 0.3878 (4) | 0.0228 (13) | |
| C5 | 0.8988 (5) | 0.3408 (4) | 0.4470 (4) | 0.0211 (12) | |
| H5 | 0.908 | 0.376 | 0.4954 | 0.025* | |
| C6 | 0.9574 (5) | 0.2576 (4) | 0.4346 (4) | 0.0205 (12) | |
| H6 | 1.0045 | 0.2361 | 0.4752 | 0.025* | |
| C7 | 1.0125 (5) | 0.3287 (4) | 0.1271 (3) | 0.0172 (11) | |
| C8 | 1.1043 (5) | 0.3261 (4) | 0.0816 (4) | 0.0222 (12) | |
| H8 | 1.1598 | 0.3723 | 0.0913 | 0.027* | |
| C9 | 1.1166 (6) | 0.2571 (5) | 0.0220 (4) | 0.0274 (14) | |
| H9 | 1.1793 | 0.2574 | −0.0092 | 0.033* | |
| C10 | 1.0370 (6) | 0.1878 (5) | 0.0083 (4) | 0.0271 (14) | |
| C11 | 0.9439 (6) | 0.1888 (5) | 0.0538 (4) | 0.0260 (14) | |
| H11 | 0.8895 | 0.1413 | 0.0451 | 0.031* | |
| C12 | 0.9318 (5) | 0.2589 (5) | 0.1109 (4) | 0.0219 (12) | |
| H12 | 0.8674 | 0.2604 | 0.1402 | 0.026* | |
| C13 | 0.8761 (5) | 0.4836 (4) | 0.1781 (4) | 0.0186 (11) | |
| C14 | 0.8191 (5) | 0.4697 (4) | 0.1067 (4) | 0.0210 (12) | |
| H14 | 0.8367 | 0.418 | 0.0722 | 0.025* | |
| C15 | 0.7368 (6) | 0.5309 (5) | 0.0856 (4) | 0.0258 (13) | |
| H15 | 0.6986 | 0.5211 | 0.0368 | 0.031* | |
| C16 | 0.7102 (5) | 0.6067 (4) | 0.1358 (4) | 0.0240 (13) | |
| C17 | 0.7668 (5) | 0.6216 (4) | 0.2071 (4) | 0.0238 (13) | |
| H17 | 0.7493 | 0.6736 | 0.2413 | 0.029* | |
| C18 | 0.8488 (5) | 0.5601 (5) | 0.2276 (4) | 0.0226 (12) | |
| H18 | 0.8871 | 0.5703 | 0.2763 | 0.027* | |
| C19 | 1.0993 (5) | 0.5078 (4) | 0.1843 (4) | 0.0203 (12) | |
| C20 | 1.0782 (5) | 0.5693 (5) | 0.1217 (4) | 0.0232 (13) | |
| H20 | 1.0116 | 0.5632 | 0.0933 | 0.028* | |
| C21 | 1.1521 (5) | 0.6388 (4) | 0.1003 (4) | 0.0222 (12) | |
| H21 | 1.1359 | 0.6796 | 0.0579 | 0.027* | |
| C22 | 1.2496 (5) | 0.6478 (4) | 0.1415 (4) | 0.0215 (12) | |
| C23 | 1.2724 (5) | 0.5878 (5) | 0.2036 (4) | 0.0230 (13) | |
| H23 | 1.3393 | 0.5941 | 0.2317 | 0.028* | |
| C24 | 1.1978 (5) | 0.5184 (5) | 0.2251 (4) | 0.0231 (12) | |
| H24 | 1.2141 | 0.478 | 0.2679 | 0.028* | |
| C25 | 0.7616 (6) | 0.4622 (5) | 0.4029 (5) | 0.0322 (16) | |
| H25A | 0.7462 | 0.4932 | 0.3527 | 0.048* | |
| H25B | 0.8032 | 0.506 | 0.438 | 0.048* | |
| H25C | 0.6936 | 0.4453 | 0.4278 | 0.048* | |
| C26 | 1.0125 (5) | 0.1142 (4) | 0.3513 (4) | 0.0207 (12) | |
| H26 | 1.0865 | 0.1269 | 0.3739 | 0.025* | |
| C27 | 0.9588 (6) | 0.0383 (5) | 0.4007 (4) | 0.0280 (14) | |
| H27A | 0.9638 | 0.0577 | 0.4567 | 0.042* | |
| H27B | 0.9954 | −0.0227 | 0.3927 | 0.042* | |
| H27C | 0.8828 | 0.0312 | 0.3844 | 0.042* | |
| C28 | 1.0233 (6) | 0.0813 (5) | 0.2656 (4) | 0.0278 (14) | |
| H28A | 0.9523 | 0.0624 | 0.2437 | 0.042* | |
| H28B | 1.0719 | 0.0268 | 0.2628 | 0.042* | |
| H28C | 1.0528 | 0.1336 | 0.235 | 0.042* | |
| C29 | 1.1271 (9) | 0.1161 (7) | −0.0998 (5) | 0.049 (2) | |
| H29A | 1.1253 | 0.1741 | −0.1309 | 0.073* | |
| H29B | 1.1218 | 0.06 | −0.1354 | 0.073* | |
| H29C | 1.1949 | 0.1144 | −0.0692 | 0.073* | |
| C30 | 0.5940 (7) | 0.7367 (5) | 0.1615 (6) | 0.0390 (19) | |
| H30A | 0.5683 | 0.7091 | 0.2103 | 0.058* | |
| H30B | 0.5354 | 0.7718 | 0.1362 | 0.058* | |
| H30C | 0.6545 | 0.7804 | 0.1739 | 0.058* | |
| C31 | 1.3045 (6) | 0.7780 (5) | 0.0639 (5) | 0.0304 (15) | |
| H31A | 1.2944 | 0.7418 | 0.014 | 0.046* | |
| H31B | 1.3646 | 0.8233 | 0.0594 | 0.046* | |
| H31C | 1.2385 | 0.813 | 0.0757 | 0.046* | |
| C32 | 0.4449 (5) | 0.2814 (4) | 0.1359 (4) | 0.0190 (12) | |
| C33 | 0.3718 (5) | 0.2540 (4) | 0.1934 (4) | 0.0183 (11) | |
| H33 | 0.3641 | 0.292 | 0.2402 | 0.022* | |
| C34 | 0.3089 (5) | 0.1683 (4) | 0.1812 (4) | 0.0210 (12) | |
| H34 | 0.2632 | 0.148 | 0.2221 | 0.025* | |
| C35 | 0.3126 (5) | 0.1135 (4) | 0.1110 (4) | 0.0212 (12) | |
| C36 | 0.3841 (5) | 0.1456 (5) | 0.0516 (4) | 0.0226 (12) | |
| H36 | 0.3881 | 0.1106 | 0.003 | 0.027* | |
| C37 | 0.4476 (5) | 0.2269 (5) | 0.0639 (4) | 0.0214 (12) | |
| H37 | 0.494 | 0.2467 | 0.0233 | 0.026* | |
| C38 | 0.5152 (5) | 0.1593 (4) | 0.3719 (3) | 0.0185 (11) | |
| C39 | 0.6095 (6) | 0.1654 (5) | 0.4173 (4) | 0.0250 (13) | |
| H39 | 0.6641 | 0.1195 | 0.4087 | 0.03* | |
| C40 | 0.6268 (6) | 0.2363 (5) | 0.4749 (4) | 0.0281 (14) | |
| H40 | 0.6913 | 0.2376 | 0.5062 | 0.034* | |
| C41 | 0.5486 (7) | 0.3059 (5) | 0.4864 (4) | 0.0299 (15) | |
| C42 | 0.4540 (6) | 0.3013 (5) | 0.4414 (4) | 0.0280 (14) | |
| H42 | 0.4006 | 0.3485 | 0.4492 | 0.034* | |
| C43 | 0.4362 (5) | 0.2290 (4) | 0.3853 (3) | 0.0214 (12) | |
| H43 | 0.3703 | 0.2263 | 0.3557 | 0.026* | |
| C44 | 0.5937 (5) | −0.0197 (4) | 0.3173 (4) | 0.0189 (11) | |
| C45 | 0.5752 (5) | −0.0781 (5) | 0.3822 (4) | 0.0228 (13) | |
| H45 | 0.5114 | −0.0699 | 0.4116 | 0.027* | |
| C46 | 0.6487 (5) | −0.1481 (5) | 0.4044 (4) | 0.0235 (13) | |
| H46 | 0.6348 | −0.1869 | 0.4483 | 0.028* | |
| C47 | 0.7417 (5) | −0.1600 (4) | 0.3618 (4) | 0.0220 (12) | |
| C48 | 0.7613 (5) | −0.1022 (5) | 0.2979 (4) | 0.0238 (13) | |
| H48 | 0.8256 | −0.1102 | 0.2692 | 0.029* | |
| C49 | 0.6883 (5) | −0.0329 (4) | 0.2755 (4) | 0.0209 (12) | |
| H49 | 0.7029 | 0.0057 | 0.2316 | 0.025* | |
| C50 | 0.3715 (5) | 0.0036 (4) | 0.3202 (4) | 0.0200 (12) | |
| C51 | 0.3168 (5) | 0.0175 (5) | 0.3909 (4) | 0.0221 (12) | |
| H51 | 0.3372 | 0.0691 | 0.4257 | 0.027* | |
| C52 | 0.2334 (5) | −0.0431 (5) | 0.4106 (4) | 0.0255 (13) | |
| H52 | 0.1972 | −0.0331 | 0.4589 | 0.031* | |
| C53 | 0.2024 (5) | −0.1183 (5) | 0.3603 (4) | 0.0252 (14) | |
| C54 | 0.2562 (5) | −0.1337 (4) | 0.2897 (4) | 0.0236 (13) | |
| H54 | 0.2357 | −0.1855 | 0.2551 | 0.028* | |
| C55 | 0.3400 (5) | −0.0729 (5) | 0.2706 (4) | 0.0226 (12) | |
| H55 | 0.3767 | −0.0836 | 0.2225 | 0.027* | |
| C56 | 0.2434 (6) | 0.0267 (5) | 0.0959 (5) | 0.0296 (15) | |
| H56A | 0.2352 | −0.0074 | 0.1452 | 0.044* | |
| H56B | 0.2772 | −0.0151 | 0.0566 | 0.044* | |
| H56C | 0.1723 | 0.0459 | 0.0759 | 0.044* | |
| C57 | 0.5140 (6) | 0.3707 (4) | 0.1460 (4) | 0.0242 (13) | |
| H57 | 0.5865 | 0.3565 | 0.1241 | 0.029* | |
| C58 | 0.4621 (6) | 0.4480 (5) | 0.0951 (4) | 0.0269 (14) | |
| H58A | 0.4603 | 0.4265 | 0.0396 | 0.04* | |
| H58B | 0.5046 | 0.5072 | 0.1009 | 0.04* | |
| H58C | 0.3884 | 0.4595 | 0.1126 | 0.04* | |
| C59 | 0.5305 (6) | 0.4050 (5) | 0.2319 (4) | 0.0297 (15) | |
| H59A | 0.4615 | 0.4258 | 0.2531 | 0.045* | |
| H59B | 0.5821 | 0.4584 | 0.2344 | 0.045* | |
| H59C | 0.5585 | 0.3526 | 0.2633 | 0.045* | |
| C60 | 0.6452 (9) | 0.3841 (7) | 0.5933 (6) | 0.053 (2) | |
| H60A | 0.6483 | 0.3251 | 0.6231 | 0.079* | |
| H60B | 0.6376 | 0.4386 | 0.63 | 0.079* | |
| H60C | 0.7117 | 0.3915 | 0.5637 | 0.079* | |
| C61 | 0.7966 (6) | −0.2890 (5) | 0.4415 (5) | 0.0300 (15) | |
| H61A | 0.7958 | −0.2524 | 0.4916 | 0.045* | |
| H61B | 0.8528 | −0.3374 | 0.4442 | 0.045* | |
| H61C | 0.7263 | −0.3202 | 0.432 | 0.045* | |
| C62 | 0.0789 (7) | −0.2475 (5) | 0.3309 (6) | 0.041 (2) | |
| H62A | 0.0605 | −0.2194 | 0.28 | 0.062* | |
| H62B | 0.0144 | −0.277 | 0.3526 | 0.062* | |
| H62C | 0.1342 | −0.2961 | 0.3233 | 0.062* | |
| P1 | 0.99715 (12) | 0.41789 (10) | 0.20650 (9) | 0.0166 (3) | |
| P2 | 0.49275 (13) | 0.06929 (10) | 0.29344 (9) | 0.0169 (3) | |
| Cl1 | 1.17183 (12) | 0.30968 (11) | 0.32444 (10) | 0.0246 (3) | |
| Cl2 | 1.04584 (14) | 0.50981 (11) | 0.38312 (9) | 0.0242 (3) | |
| Cl3 | 0.66582 (12) | 0.17348 (11) | 0.17376 (10) | 0.0254 (3) | |
| Cl4 | 0.52593 (13) | −0.02586 (10) | 0.11852 (8) | 0.0211 (3) | |
| Ru1 | 0.98521 (4) | 0.35528 (3) | 0.33430 (3) | 0.01596 (11) | |
| Ru2 | 0.47608 (4) | 0.13050 (3) | 0.16486 (3) | 0.01558 (11) | |
| O1 | 1.0393 (5) | 0.1160 (4) | −0.0478 (3) | 0.0378 (13) | |
| O2 | 0.6284 (4) | 0.6629 (3) | 0.1096 (3) | 0.0314 (11) | |
| O3 | 1.3276 (4) | 0.7138 (3) | 0.1262 (3) | 0.0269 (10) | |
| O4 | 0.5567 (6) | 0.3797 (4) | 0.5406 (3) | 0.0430 (14) | |
| O5 | 0.8184 (4) | −0.2262 (3) | 0.3785 (3) | 0.0266 (10) | |
| O6 | 0.1193 (4) | −0.1746 (3) | 0.3846 (3) | 0.0321 (12) |