TITL Solution in P2(1)2(1)2(1) CELL 0.71073 5.7992 12.0419 20.7950 90.000 90.000 90.000 ZERR 4.00 0.0006 0.0010 0.0021 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O UNIT 68 96 12 MERG 4 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 25 SIZE 0.03 0.20 0.40 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.107800 2.619500 EXTI 0.089272 FVAR 0.22223 O1 3 0.062258 0.129374 0.784375 11.00000 0.03443 0.02885 = 0.03164 -0.00059 0.00185 -0.00219 O2 3 0.040720 -0.006730 0.677712 11.00000 0.05775 0.03833 = 0.02758 0.00436 -0.00991 -0.01456 O3 3 0.223614 0.017527 0.583232 11.00000 0.05411 0.08247 = 0.03563 -0.01095 0.00585 0.02117 C9 1 0.218219 0.037530 0.779420 11.00000 0.04003 0.02312 = 0.02908 -0.00351 0.00292 -0.00311 AFIX 13 H9 2 0.151008 -0.027644 0.802589 11.00000 -1.20000 AFIX 0 C7 1 0.429015 0.200757 0.815526 11.00000 0.02694 0.02386 = 0.03830 0.00444 -0.00097 -0.00081 AFIX 13 H7 2 0.558145 0.233963 0.790110 11.00000 -1.20000 AFIX 0 C8 1 0.193139 0.231251 0.784406 11.00000 0.03349 0.02487 = 0.04537 -0.00473 -0.00883 0.00073 AFIX 13 H8 2 0.113152 0.286085 0.812808 11.00000 -1.20000 AFIX 0 C17 1 0.215363 0.281607 0.717049 11.00000 0.04412 0.03127 = 0.04936 0.00753 -0.01055 -0.00302 AFIX 23 H17A 2 0.249484 0.361865 0.721049 11.00000 -1.20000 H17B 2 0.346676 0.246237 0.694556 11.00000 -1.20000 AFIX 0 C6 1 0.439628 0.070708 0.811841 11.00000 0.02793 0.03554 = 0.02674 0.00122 0.00396 0.00543 AFIX 13 H6 2 0.574474 0.046943 0.785214 11.00000 -1.20000 AFIX 0 C15 1 -0.002028 0.251262 0.613970 11.00000 0.03776 0.02960 = 0.05237 0.00920 -0.00554 0.00389 AFIX 43 H15 2 0.141423 0.254301 0.591980 11.00000 -1.20000 AFIX 0 C14 1 -0.218468 0.228843 0.574498 11.00000 0.04779 0.04038 = 0.05031 0.00214 -0.00561 0.00736 AFIX 23 H14A 2 -0.354174 0.230999 0.603354 11.00000 -1.20000 H14B 2 -0.236918 0.288810 0.542340 11.00000 -1.20000 AFIX 0 C13 1 -0.214168 0.118941 0.540223 11.00000 0.03056 0.05692 = 0.03937 0.00671 -0.00101 -0.00276 AFIX 23 H13A 2 -0.083869 0.118955 0.509464 11.00000 -1.20000 H13B 2 -0.358134 0.111295 0.515024 11.00000 -1.20000 AFIX 0 C1 1 0.254206 0.059080 0.922994 11.00000 0.03779 0.03989 = 0.02740 0.00255 0.00318 0.00797 AFIX 23 H1A 2 0.264256 0.025009 0.966230 11.00000 -1.20000 H1B 2 0.114904 0.031216 0.900701 11.00000 -1.20000 AFIX 0 C3 1 0.463558 0.224289 0.887656 11.00000 0.03663 0.03008 = 0.04309 -0.00716 -0.01248 0.00958 AFIX 13 H3 2 0.520011 0.300970 0.897295 11.00000 -1.20000 AFIX 0 C4 1 0.638295 0.131736 0.903915 11.00000 0.03375 0.04135 = 0.03552 -0.00510 0.00052 0.00708 AFIX 23 H4A 2 0.780766 0.136127 0.877811 11.00000 -1.20000 H4B 2 0.676834 0.128570 0.950257 11.00000 -1.20000 AFIX 0 C2 1 0.256874 0.189715 0.926671 11.00000 0.04138 0.04665 = 0.03641 -0.01506 -0.00669 0.01330 AFIX 23 H2A 2 0.113551 0.221114 0.908276 11.00000 -1.20000 H2B 2 0.272036 0.215035 0.971766 11.00000 -1.20000 AFIX 0 C16 1 -0.001442 0.266754 0.676931 11.00000 0.03450 0.02346 = 0.05198 0.00547 -0.00585 0.00206 AFIX 43 H16 2 -0.145867 0.268722 0.698461 11.00000 -1.20000 AFIX 0 C10 1 0.263277 0.005413 0.710124 11.00000 0.04921 0.03732 = 0.03187 0.00316 0.00112 0.01444 AFIX 23 H10A 2 0.356289 0.063502 0.688626 11.00000 -1.20000 H10B 2 0.349719 -0.065414 0.708330 11.00000 -1.20000 AFIX 0 C5 1 0.477674 0.037660 0.882703 11.00000 0.03727 0.04628 = 0.03062 0.00327 0.00248 0.00357 AFIX 13 H5 2 0.544346 -0.038268 0.888500 11.00000 -1.20000 AFIX 0 C12 1 -0.190374 0.017313 0.584550 11.00000 0.05925 0.04128 = 0.03011 0.00185 -0.00136 -0.00992 AFIX 23 H12A 2 -0.305737 0.022218 0.619527 11.00000 -1.20000 H12B 2 -0.221849 -0.051105 0.559655 11.00000 -1.20000 AFIX 0 C11 1 0.046549 0.010774 0.613053 11.00000 0.06233 0.03889 = 0.02717 -0.00709 -0.00366 0.00731 HKLF 4 REM Solution in P2(1)2(1)2(1) REM R1 = 0.1016 for 1440 Fo > 4sig(Fo) and 0.1277 for all 1925 data REM 182 parameters refined using 0 restraints END WGHT 0.0937 2.8290 REM Highest difference peak 0.533, deepest hole -0.393, 1-sigma level 0.102 Q1 1 0.7507 0.0178 0.9228 11.00000 0.05 0.53 Q2 1 -0.0628 0.0057 0.8236 11.00000 0.05 0.48 Q3 1 -0.5021 0.0023 0.6140 11.00000 0.05 0.43 Q4 1 -0.2379 0.0042 0.7182 11.00000 0.05 0.39 Q5 1 -0.0198 0.0169 0.8981 11.00000 0.05 0.33 Q6 1 -0.5291 0.2677 0.6013 11.00000 0.05 0.33 Q7 1 -0.2875 0.2197 0.7064 11.00000 0.05 0.33 Q8 1 -0.2623 0.0374 0.5763 11.00000 0.05 0.33 Q9 1 -0.3032 0.0022 0.5918 11.00000 0.05 0.33 Q10 1 0.5096 0.2224 0.6801 11.00000 0.05 0.31 Q11 1 -0.2826 -0.0201 0.6487 11.00000 0.05 0.30 Q12 1 0.2442 0.2566 0.9309 11.00000 0.05 0.30 Q13 1 -0.4890 0.2055 0.6027 11.00000 0.05 0.30 Q14 1 0.5071 0.0239 0.6859 11.00000 0.05 0.29 Q15 1 0.5634 0.0941 0.6890 11.00000 0.05 0.29 Q16 1 -0.3849 0.0366 0.5609 11.00000 0.05 0.29 Q17 1 -0.0748 0.1572 0.7147 11.00000 0.05 0.29 Q18 1 0.7625 0.0331 0.7845 11.00000 0.05 0.29 Q19 1 0.0372 0.2505 0.8863 11.00000 0.05 0.29 Q20 1 -0.1217 0.2552 0.9319 11.00000 0.05 0.29 Q21 1 0.8035 0.2521 0.7729 11.00000 0.05 0.28 Q22 1 0.3118 0.2269 0.9069 11.00000 0.05 0.28 Q23 1 0.7575 0.2015 0.7833 11.00000 0.05 0.28 Q24 1 0.6825 0.2294 0.9237 11.00000 0.05 0.28 Q25 1 -0.3620 0.2766 0.5850 11.00000 0.05 0.27