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. 2023 Jun 13;79(Pt 7):637–643. doi: 10.1107/S205698902300511X
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)