| x | y | z | Uiso*/Ueq | ||
| C1 | 0.61178 (18) | 0.35073 (16) | 0.16342 (12) | 0.0249 (4) | |
| C2 | 0.6208 (2) | 0.27286 (17) | 0.09726 (12) | 0.0286 (4) | |
| C3 | 0.58777 (18) | 0.31800 (15) | 0.24597 (11) | 0.0230 (3) | |
| C4 | 0.46666 (19) | 0.32673 (16) | 0.28085 (12) | 0.0265 (4) | |
| H4 | 0.393723 | 0.347551 | 0.249429 | 0.032* | |
| C5 | 0.45226 (19) | 0.30530 (16) | 0.36066 (12) | 0.0265 (4) | |
| H5 | 0.369067 | 0.311600 | 0.383040 | 0.032* | |
| C6 | 0.55770 (18) | 0.27437 (15) | 0.40967 (11) | 0.0239 (3) | |
| C7 | 0.67636 (19) | 0.26365 (16) | 0.37312 (12) | 0.0255 (4) | |
| H7 | 0.748785 | 0.241541 | 0.403958 | 0.031* | |
| C8 | 0.69106 (18) | 0.28451 (16) | 0.29288 (12) | 0.0255 (4) | |
| H8 | 0.772654 | 0.275817 | 0.269671 | 0.031* | |
| C9 | 0.5398 (2) | 0.25476 (16) | 0.49849 (12) | 0.0272 (4) | |
| C10 | 0.5205 (2) | 0.36724 (18) | 0.54994 (13) | 0.0333 (4) | |
| H10A | 0.603703 | 0.437581 | 0.550108 | 0.050* | |
| H10B | 0.512989 | 0.355418 | 0.607413 | 0.050* | |
| H10C | 0.432478 | 0.380217 | 0.525009 | 0.050* | |
| C11 | 0.4060 (2) | 0.14560 (18) | 0.49507 (13) | 0.0344 (4) | |
| H11A | 0.320435 | 0.160683 | 0.468623 | 0.052* | |
| H11B | 0.394079 | 0.132610 | 0.551906 | 0.052* | |
| H11C | 0.418147 | 0.073943 | 0.462518 | 0.052* | |
| C12 | 0.6708 (2) | 0.2312 (2) | 0.54356 (13) | 0.0343 (4) | |
| H12A | 0.681949 | 0.157211 | 0.513836 | 0.051* | |
| H12B | 0.656545 | 0.222374 | 0.600823 | 0.051* | |
| H12C | 0.757630 | 0.298939 | 0.544841 | 0.051* | |
| C13 | 0.67080 (18) | 0.66543 (17) | 0.20121 (12) | 0.0267 (4) | |
| C14 | 0.67993 (19) | 0.69894 (17) | 0.12348 (12) | 0.0273 (4) | |
| H14 | 0.659272 | 0.638881 | 0.074597 | 0.033* | |
| C15 | 0.7192 (2) | 0.81996 (18) | 0.11699 (13) | 0.0300 (4) | |
| C16 | 0.7485 (2) | 0.90601 (17) | 0.18984 (13) | 0.0313 (4) | |
| H16 | 0.776188 | 0.988838 | 0.186220 | 0.038* | |
| C17 | 0.7382 (2) | 0.87368 (18) | 0.26740 (13) | 0.0313 (4) | |
| H17 | 0.757830 | 0.933887 | 0.316095 | 0.038* | |
| C18 | 0.69929 (19) | 0.75318 (17) | 0.27368 (13) | 0.0284 (4) | |
| H18 | 0.691972 | 0.730266 | 0.326601 | 0.034* | |
| C19 | 0.7313 (3) | 0.85617 (19) | 0.03339 (14) | 0.0372 (5) | |
| H19A | 0.681665 | 0.915895 | 0.027531 | 0.056* | |
| H19B | 0.686864 | 0.785258 | −0.010902 | 0.056* | |
| H19C | 0.833165 | 0.891001 | 0.028971 | 0.056* | |
| C20 | 0.91894 (19) | 0.62019 (16) | 0.82034 (12) | 0.0257 (4) | |
| C21 | 0.9535 (2) | 0.69058 (16) | 0.89645 (12) | 0.0290 (4) | |
| C22 | 0.87259 (19) | 0.48653 (16) | 0.80936 (11) | 0.0237 (3) | |
| C23 | 0.72883 (19) | 0.41702 (17) | 0.79251 (12) | 0.0278 (4) | |
| H23 | 0.656334 | 0.454890 | 0.787674 | 0.033* | |
| C24 | 0.68937 (18) | 0.29242 (16) | 0.78259 (12) | 0.0261 (4) | |
| H24 | 0.589993 | 0.246660 | 0.771607 | 0.031* | |
| C25 | 0.79213 (18) | 0.23299 (15) | 0.78837 (11) | 0.0228 (3) | |
| C26 | 0.93658 (19) | 0.30439 (17) | 0.80626 (12) | 0.0286 (4) | |
| H26 | 1.009196 | 0.266638 | 0.811020 | 0.034* | |
| C27 | 0.97708 (19) | 0.42862 (17) | 0.81727 (13) | 0.0292 (4) | |
| H27 | 1.076283 | 0.474732 | 0.830261 | 0.035* | |
| C28 | 0.75234 (19) | 0.09595 (16) | 0.77649 (11) | 0.0253 (4) | |
| C29 | 0.5908 (2) | 0.03328 (16) | 0.74827 (13) | 0.0306 (4) | |
| H29A | 0.537672 | 0.059455 | 0.790546 | 0.046* | |
| H29B | 0.570431 | −0.054050 | 0.741081 | 0.046* | |
| H29C | 0.560719 | 0.054255 | 0.695097 | 0.046* | |
| C30 | 0.8320 (2) | 0.05048 (18) | 0.70974 (14) | 0.0341 (4) | |
| H30A | 0.808999 | 0.077558 | 0.657793 | 0.051* | |
| H30B | 0.801615 | −0.037641 | 0.699604 | 0.051* | |
| H30C | 0.936143 | 0.082550 | 0.729276 | 0.051* | |
| C31 | 0.7981 (2) | 0.06146 (18) | 0.85985 (14) | 0.0369 (5) | |
| H31A | 0.902082 | 0.099535 | 0.877774 | 0.055* | |
| H31B | 0.774929 | −0.026150 | 0.852401 | 0.055* | |
| H31C | 0.746315 | 0.089054 | 0.902386 | 0.055* | |
| C32 | 0.92807 (19) | 0.68230 (17) | 0.61640 (12) | 0.0254 (4) | |
| C33 | 0.90203 (19) | 0.61415 (17) | 0.53664 (12) | 0.0279 (4) | |
| H33 | 0.868253 | 0.528857 | 0.529137 | 0.034* | |
| C34 | 0.9247 (2) | 0.66907 (18) | 0.46696 (12) | 0.0293 (4) | |
| C35 | 0.9724 (2) | 0.79377 (18) | 0.48010 (13) | 0.0310 (4) | |
| H35 | 0.988008 | 0.832852 | 0.433702 | 0.037* | |
| C36 | 0.9977 (2) | 0.86290 (18) | 0.55985 (13) | 0.0328 (4) | |
| H36 | 1.029797 | 0.948185 | 0.567020 | 0.039* | |
| C37 | 0.9767 (2) | 0.80869 (17) | 0.62886 (12) | 0.0293 (4) | |
| H37 | 0.994786 | 0.855806 | 0.683334 | 0.035* | |
| C38 | 0.8987 (3) | 0.5940 (2) | 0.38145 (13) | 0.0393 (5) | |
| H38A | 0.955999 | 0.538846 | 0.381276 | 0.059* | |
| H38B | 0.926960 | 0.646511 | 0.341058 | 0.059* | |
| H38C | 0.796204 | 0.547539 | 0.366089 | 0.059* | |
| Cl1 | 0.58942 (6) | 0.12256 (4) | 0.09905 (3) | 0.03558 (15) | |
| Cl2 | 0.66274 (6) | 0.31202 (5) | 0.00425 (3) | 0.03661 (15) | |
| Cl3 | 0.93882 (6) | 0.63467 (4) | 0.98652 (3) | 0.03543 (15) | |
| Cl4 | 1.01859 (6) | 0.84553 (4) | 0.91208 (3) | 0.03931 (16) | |
| N1 | 0.63865 (16) | 0.47049 (14) | 0.15050 (10) | 0.0266 (3) | |
| N2 | 0.63619 (16) | 0.54441 (14) | 0.21407 (10) | 0.0260 (3) | |
| N3 | 0.93773 (17) | 0.68198 (14) | 0.75331 (10) | 0.0269 (3) | |
| N4 | 0.90357 (16) | 0.61543 (14) | 0.68230 (10) | 0.0264 (3) |