TITL UDel6 in P2(1)/c CELL 1.54178 19.6526 12.4231 9.5355 90.000 94.330 90.000 ZERR 8.00 0.0023 0.0015 0.0011 0.000 0.003 0.000 LATT 1 SYMM -x, y+1/2, -z+1/2 SFAC C H N O F Cl UNIT 80 48 8 8 48 8 L.S. 12 BOND $H FMAP 2 PLAN 20 SIZE 0.076 0.356 0.794 TEMP -173 EXYZ C7 C7' EADP C7 C7' EXYZ C8 C8' EADP C8 C8' EXYZ C17A C17B C17C C17D EADP C17A C17B C17C C17D EXYZ C18 C18' EADP C18 C18' SUMP 1.0000 0.005 1 4 1 5 1 6 1 7 SADI C7 F1 C7 F2 C7 F3 C7' F1' C7' F2' C7' F3' = C8 F4 C8 F5 C8 F6 C8' F4' C8' F5' C8' F5' = C17A F7A C17A F8A C17A F9A C17B F7B C17B F8B C17B F9B = C17C F7C C17C F8C C17C F9C C17D F7D C17D F8D C17D F9D = C18 F10 C18 F11 C18 F12 C18' F10' C18' F11' C18' F12' SADI F1 F2 F2 F3 F3 F1 F1' F2' F2' F3' F3' F1' = F4 F5 F5 F6 F6 F4 F4' F5' F5' F6' F6' F4' = F7A F8A F8A F9A F9A F7A F7B F8B F8B F9B F9B F7B = F7C F8C F8C F9C F9C F7C F7D F8D F8D F9D F9D F7D = F10 F11 F11 F12 F12 F10 F10' F11' F11' F12' F12' F11' ACTA BOND $H CONF WGHT 0.068600 1.787900 FVAR 0.08901 0.41763 0.48347 0.29712 0.20794 0.19863 0.30691 FVAR 0.55636 C1 1 0.486851 0.118944 0.774993 11.00000 0.02983 0.02890 = 0.02312 -0.00007 0.00775 -0.00017 AFIX 43 H1A 2 0.515431 0.126205 0.699526 11.00000 -1.20000 AFIX 0 C2 1 0.421661 0.078808 0.749884 11.00000 0.03180 0.02746 = 0.02596 -0.00165 0.00345 -0.00013 C3 1 0.378743 0.067169 0.858390 11.00000 0.02644 0.02782 = 0.03382 -0.00031 0.00504 -0.00068 AFIX 43 H3A 2 0.333773 0.039769 0.840883 11.00000 -1.20000 AFIX 0 C4 1 0.403516 0.096713 0.992713 11.00000 0.02781 0.02614 = 0.03026 0.00154 0.00856 0.00277 C5 1 0.469031 0.136823 1.021272 11.00000 0.02868 0.02755 = 0.02348 -0.00056 0.00697 0.00071 AFIX 43 H5A 2 0.485011 0.155714 1.114541 11.00000 -1.20000 AFIX 0 C6 1 0.511034 0.148928 0.910615 11.00000 0.02684 0.02405 = 0.02562 0.00038 0.00578 0.00064 PART 1 C7 1 0.397953 0.045791 0.603175 21.00000 0.03781 0.04192 = 0.03194 -0.00577 0.00161 -0.00662 F1 5 0.432414 -0.041709 0.563603 21.00000 0.05235 0.05871 = 0.04871 -0.03025 0.01216 0.00212 F2 5 0.406866 0.119615 0.505522 21.00000 0.09203 0.04296 = 0.03461 -0.00292 -0.02317 -0.00744 F3 5 0.332599 0.017027 0.588661 21.00000 0.03951 0.11963 = 0.05899 -0.05428 0.01550 -0.03264 PART 2 SAME C7 > F3 C7' 1 0.397953 0.045791 0.603175 -21.00000 0.03781 0.04192 = 0.03194 -0.00577 0.00161 -0.00662 F1' 5 0.423298 -0.048118 0.566760 -21.00000 0.09128 0.03463 = 0.04036 -0.00995 -0.00421 -0.00168 F2' 5 0.417799 0.117835 0.511702 -21.00000 0.08318 0.06593 = 0.02159 0.00734 -0.00386 -0.02625 F3' 5 0.330629 0.037995 0.586590 -21.00000 0.04150 0.11541 = 0.04490 -0.01222 -0.01405 -0.00715 PART 1 SAME C7 > F3 C8 1 0.358728 0.087511 1.113778 31.00000 0.02915 0.03715 = 0.03467 0.00308 0.01168 0.00094 F4 5 0.298395 0.044301 1.074946 31.00000 0.02396 0.08007 = 0.05795 0.01477 0.01406 -0.01431 F5 5 0.346413 0.184779 1.167319 31.00000 0.06336 0.03888 = 0.07708 -0.00953 0.04887 0.00027 F6 5 0.386907 0.029323 1.218328 31.00000 0.03673 0.05026 = 0.04779 0.00601 0.01654 0.00706 PART 2 SAME C7 > F3 C8' 1 0.358728 0.087511 1.113778 -31.00000 0.02915 0.03715 = 0.03467 0.00308 0.01168 0.00094 F4' 5 0.303878 0.025056 1.083230 -31.00000 0.04534 0.07330 = 0.03745 0.00255 0.01102 -0.02026 F5' 5 0.335854 0.181872 1.154192 -31.00000 0.05073 0.05697 = 0.05008 0.00153 0.02878 0.01918 F6' 5 0.391960 0.042837 1.227106 -31.00000 0.04638 0.06931 = 0.01573 0.01106 0.00944 -0.00003 PART 0 N1 3 0.577850 0.191530 0.927140 11.00000 0.02786 0.03527 = 0.01730 -0.00012 0.00789 -0.00418 AFIX 43 H1B 2 0.597541 0.204539 0.849013 11.00000 -1.20000 AFIX 0 C9 1 0.615101 0.214671 1.047842 11.00000 0.02814 0.02515 = 0.01997 -0.00189 0.00607 0.00102 O1 4 0.595847 0.202034 1.165116 11.00000 0.03368 0.04524 = 0.02113 -0.00412 0.00759 -0.00792 C10 1 0.686660 0.254928 1.023912 11.00000 0.02873 0.04208 = 0.02540 -0.00391 0.00789 -0.00388 AFIX 23 H10A 2 0.685456 0.296060 0.934835 11.00000 -1.20000 H10B 2 0.717628 0.192751 1.015816 11.00000 -1.20000 AFIX 0 CL1 6 0.717810 0.337808 1.164338 11.00000 0.04152 0.05376 = 0.03061 -0.00558 0.00353 -0.01856 C11 1 0.960897 0.368567 0.921263 11.00000 0.03108 0.03298 = 0.02603 -0.00030 0.00822 -0.00202 AFIX 43 H11A 2 0.976966 0.350870 0.832640 11.00000 -1.20000 AFIX 0 C12 1 0.897458 0.417217 0.929183 11.00000 0.02772 0.03563 = 0.03442 0.00212 0.00662 -0.00324 C13 1 0.872454 0.444978 1.056344 11.00000 0.02934 0.03086 = 0.04110 0.00265 0.01202 0.00009 AFIX 43 H13A 2 0.829089 0.478238 1.059868 11.00000 -1.20000 AFIX 0 C14 1 0.912727 0.422632 1.177594 11.00000 0.03659 0.02939 = 0.03262 -0.00070 0.01533 -0.00206 C15 1 0.975819 0.373697 1.173406 11.00000 0.03479 0.02998 = 0.02655 0.00004 0.00923 0.00036 AFIX 43 H15A 2 1.002478 0.358756 1.258456 11.00000 -1.20000 AFIX 0 C16 1 1.000304 0.346325 1.044930 11.00000 0.02962 0.02661 = 0.02625 0.00018 0.00927 -0.00222 PART 1 SAME C7 > F3 C17A 1 0.855031 0.439436 0.794663 41.00000 0.03412 0.06120 = 0.04165 0.00616 0.00139 0.00277 F7A 5 0.788484 0.434940 0.807864 41.00000 0.02415 0.11156 = 0.04380 -0.01990 -0.00041 0.00704 F8A 5 0.866089 0.361315 0.698264 41.00000 0.03210 0.08585 = 0.02567 -0.02150 -0.00434 0.01806 F9A 5 0.868490 0.530424 0.731810 41.00000 0.11584 0.07683 = 0.06626 0.05591 -0.02849 -0.01981 PART 2 SAME C7 > F3 C17B 1 0.855031 0.439436 0.794663 51.00000 0.03412 0.06120 = 0.04165 0.00616 0.00139 0.00277 F7B 5 0.892809 0.471353 0.691936 51.00000 0.03697 0.10342 = 0.00791 -0.01842 -0.00948 0.00051 F8B 5 0.815186 0.528104 0.814648 51.00000 0.04371 0.06168 = 0.04347 0.03062 0.02916 0.03030 F9B 5 0.813480 0.364984 0.744566 51.00000 0.06454 0.10736 = 0.18991 0.04471 -0.09219 -0.03218 PART 3 SAME C7 > F3 C17C 1 0.855031 0.439436 0.794663 61.00000 0.03412 0.06120 = 0.04165 0.00616 0.00139 0.00277 F7C 5 0.882022 0.418286 0.674612 61.00000 0.04316 0.44717 = 0.03033 -0.06058 -0.00457 -0.00798 F8C 5 0.835642 0.543851 0.786083 61.00000 0.12450 0.05653 = 0.02960 0.03287 -0.02253 -0.04815 F9C 5 0.796577 0.385382 0.790929 61.00000 0.07154 0.04983 = 0.07866 0.00063 -0.02402 -0.03108 PART 4 SAME C7 > F3 C17D 1 0.855031 0.439436 0.794663 71.00000 0.03412 0.06120 = 0.04165 0.00616 0.00139 0.00277 F7D 5 0.887523 0.509592 0.718770 71.00000 0.07933 0.05438 = 0.02654 0.00314 -0.01363 -0.02118 F8D 5 0.795610 0.482344 0.818455 71.00000 0.04279 0.32013 = 0.09144 0.09097 0.02351 0.07076 F9D 5 0.844200 0.353796 0.714999 71.00000 0.05509 0.06333 = 0.10872 0.01053 -0.06721 -0.02616 PART 1 SAME C7 > F3 C18 1 0.888825 0.448728 1.319982 81.00000 0.04472 0.04072 = 0.03693 -0.00324 0.01811 0.00506 F10 5 0.830292 0.498288 1.318075 81.00000 0.04154 0.09244 = 0.07797 -0.03743 0.02864 -0.00274 F11 5 0.886601 0.363267 1.403913 81.00000 0.20053 0.04718 = 0.06402 0.01777 0.08661 0.03736 F12 5 0.934829 0.514870 1.389153 81.00000 0.04944 0.07023 = 0.02782 -0.00932 0.00912 0.00936 PART 2 SAME C7 > F3 C18' 1 0.888825 0.448728 1.319982 -81.00000 0.04472 0.04072 = 0.03693 -0.00324 0.01811 0.00506 F10' 5 0.831746 0.508132 1.308403 -81.00000 0.04079 0.04013 = 0.03423 -0.00647 0.01271 0.01610 F11' 5 0.870985 0.358135 1.382182 -81.00000 0.07049 0.06101 = 0.03366 0.00867 0.02862 0.00391 F12' 5 0.932969 0.498714 1.406988 -81.00000 0.04218 0.14166 = 0.03399 -0.02579 0.00795 -0.00998 PART 0 N2 3 1.065382 0.297101 1.050055 11.00000 0.03092 0.03591 = 0.01934 0.00180 0.00652 0.00498 AFIX 43 H2A 2 1.082784 0.277634 1.133970 11.00000 -1.20000 AFIX 0 C19 1 1.103909 0.276406 0.942525 11.00000 0.03074 0.02762 = 0.01961 -0.00178 0.00672 -0.00190 O2 4 1.086673 0.296375 0.819687 11.00000 0.03319 0.04887 = 0.01995 -0.00180 0.00632 0.00492 C20 1 1.171630 0.223010 0.988126 11.00000 0.03386 0.04919 = 0.02499 0.00560 0.01038 0.00864 AFIX 23 H20A 2 1.166303 0.143807 0.983880 11.00000 -1.20000 H20B 2 1.185550 0.243126 1.086593 11.00000 -1.20000 AFIX 0 CL2 6 1.235096 0.262996 0.878665 11.00000 0.03074 0.09335 = 0.05778 0.03294 0.01471 0.00702 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM UDel6 in P2(1)/c REM R1 = 0.0479 for 4139 Fo > 4sig(Fo) and 0.0495 for all 4389 data REM 512 parameters refined using 977 restraints END WGHT 0.0733 1.6868 REM Highest difference peak 0.737, deepest hole -0.666, 1-sigma level 0.074 Q1 1 1.2377 0.3003 0.9678 11.00000 0.05 0.74 Q2 1 1.2166 0.1853 0.8536 11.00000 0.05 0.47 Q3 1 0.4067 0.0587 0.8041 11.00000 0.05 0.41 Q4 1 0.9043 0.4269 1.2407 11.00000 0.05 0.34 Q5 1 0.7168 0.3447 1.0566 11.00000 0.05 0.33 Q6 1 0.3801 0.0993 1.0485 11.00000 0.05 0.30 Q7 1 0.4570 0.0779 0.7625 11.00000 0.05 0.30 Q8 1 0.4124 0.0711 0.6800 11.00000 0.05 0.29 Q9 1 0.8910 0.4319 0.9938 11.00000 0.05 0.29 Q10 1 1.0866 0.2547 0.8634 11.00000 0.05 0.28 Q11 1 0.7701 0.3410 1.1527 11.00000 0.05 0.27 Q12 1 0.9480 0.4047 1.4607 11.00000 0.05 0.26 Q13 1 0.7279 0.2786 1.2396 11.00000 0.05 0.25 Q14 1 1.1255 0.2848 0.7616 11.00000 0.05 0.25 Q15 1 0.9912 0.3760 1.1136 11.00000 0.05 0.25 Q16 1 0.6646 0.3432 1.1512 11.00000 0.05 0.25 Q17 1 1.1855 0.2616 0.9015 11.00000 0.05 0.24 Q18 1 0.7358 0.2823 1.1267 11.00000 0.05 0.24 Q19 1 0.3902 0.0705 0.8980 11.00000 0.05 0.23 Q20 1 0.5978 0.2403 1.1209 11.00000 0.05 0.23