TITL 02sjc002 in P2(1) CELL 0.71073 11.3936 10.8972 19.5047 90.000 104.239 90.000 ZERR 4.00 0.0003 0.0003 0.0007 0.000 0.001 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H UNIT 108 192 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 20 SIZE 0.04 0.35 0.40 ACTA BOND $H CONF L.S. 4 TEMP -153.00 WGHT 0.056300 EXTI 0.046814 FVAR 0.29986 MOLE 1 C1A 1 0.470396 0.520562 0.884465 11.00000 0.02742 0.03165 = 0.02530 -0.00145 0.00610 -0.00520 AFIX 23 H1A1 2 0.388377 0.508886 0.853261 11.00000 -1.20000 H1A2 2 0.521866 0.452371 0.875260 11.00000 -1.20000 AFIX 0 C2A 1 0.462418 0.513689 0.961409 11.00000 0.03702 0.03363 = 0.02688 0.00273 0.00887 -0.00699 AFIX 23 H2A1 2 0.404907 0.576570 0.969929 11.00000 -1.20000 H2A2 2 0.431269 0.432095 0.970612 11.00000 -1.20000 AFIX 0 C3A 1 0.586117 0.534617 1.011907 11.00000 0.03754 0.03672 = 0.02381 0.00335 0.00915 -0.00445 AFIX 23 H3A1 2 0.577916 0.534895 1.061272 11.00000 -1.20000 H3A2 2 0.641435 0.466937 1.006992 11.00000 -1.20000 AFIX 0 C4A 1 0.639126 0.656515 0.995766 11.00000 0.03424 0.03624 = 0.02386 0.00003 0.00398 -0.00574 AFIX 23 H4A1 2 0.721388 0.666318 1.027000 11.00000 -1.20000 H4A2 2 0.588294 0.724527 1.005900 11.00000 -1.20000 AFIX 0 C5A 1 0.645968 0.664076 0.918578 11.00000 0.03102 0.02753 = 0.02529 -0.00073 0.00557 -0.00114 AFIX 13 H5A 2 0.699320 0.594786 0.911498 11.00000 -1.20000 AFIX 0 C6A 1 0.706953 0.780351 0.902001 11.00000 0.03459 0.03385 = 0.02540 -0.00014 0.00226 -0.00761 AFIX 23 H6A1 2 0.785820 0.790224 0.936823 11.00000 -1.20000 H6A2 2 0.655899 0.852008 0.906410 11.00000 -1.20000 AFIX 0 C7A 1 0.727389 0.777199 0.827292 11.00000 0.03223 0.02808 = 0.02775 -0.00041 0.00628 -0.00767 AFIX 23 H7A1 2 0.790259 0.715276 0.825730 11.00000 -1.20000 H7A2 2 0.758073 0.858156 0.816579 11.00000 -1.20000 AFIX 0 C8A 1 0.611969 0.746377 0.770126 11.00000 0.02483 0.01952 = 0.02096 -0.00094 0.00344 0.00009 AFIX 13 H8A 2 0.555521 0.817950 0.764851 11.00000 -1.20000 AFIX 0 C9A 1 0.547376 0.632601 0.790430 11.00000 0.02328 0.02484 = 0.02128 -0.00317 0.00621 0.00135 AFIX 13 H9A 2 0.605199 0.562718 0.793051 11.00000 -1.20000 AFIX 0 C10A 1 0.522478 0.642615 0.865099 11.00000 0.02165 0.02488 = 0.02269 -0.00055 0.00561 -0.00298 C11A 1 0.435710 0.600196 0.730686 11.00000 0.02598 0.03341 = 0.02444 -0.00088 0.00782 -0.00838 AFIX 23 H11A 2 0.399747 0.523066 0.742974 11.00000 -1.20000 H11B 2 0.374467 0.665908 0.726988 11.00000 -1.20000 AFIX 0 C12A 1 0.465572 0.584570 0.658986 11.00000 0.02906 0.03333 = 0.02279 -0.00174 0.00333 -0.00677 AFIX 23 H12A 2 0.389757 0.568836 0.622474 11.00000 -1.20000 H12B 2 0.518685 0.512106 0.660883 11.00000 -1.20000 AFIX 0 C13A 1 0.528533 0.697217 0.637478 11.00000 0.01823 0.02590 = 0.01924 -0.00008 0.00417 -0.00042 C14A 1 0.641034 0.722337 0.698914 11.00000 0.02110 0.01916 = 0.02715 0.00088 0.00316 0.00011 AFIX 13 H14A 2 0.689788 0.645022 0.705069 11.00000 -1.20000 AFIX 0 C15A 1 0.713799 0.816284 0.668777 11.00000 0.02821 0.03143 = 0.02688 0.00033 0.00717 -0.00758 AFIX 23 H15A 2 0.800569 0.813340 0.693889 11.00000 -1.20000 H15B 2 0.682809 0.900368 0.672167 11.00000 -1.20000 AFIX 0 C16A 1 0.694751 0.776499 0.590727 11.00000 0.02176 0.02876 = 0.02546 0.00328 0.00604 0.00104 AFIX 23 H16A 2 0.769756 0.739229 0.583087 11.00000 -1.20000 H16B 2 0.673594 0.848399 0.559066 11.00000 -1.20000 AFIX 0 C17A 1 0.590285 0.681741 0.574875 11.00000 0.02201 0.02229 = 0.02208 0.00143 0.00405 0.00269 AFIX 13 H17A 2 0.628642 0.598616 0.580063 11.00000 -1.20000 AFIX 0 C18A 1 0.431754 0.746278 0.867265 11.00000 0.03402 0.03526 = 0.02913 0.00136 0.01075 0.00634 AFIX 137 H18A 2 0.352421 0.724742 0.836839 11.00000 -1.50000 H18B 2 0.460350 0.822675 0.850385 11.00000 -1.50000 H18C 2 0.424713 0.757436 0.915950 11.00000 -1.50000 AFIX 0 C19A 1 0.442207 0.807499 0.623856 11.00000 0.03049 0.03562 = 0.02634 -0.00042 0.00543 0.00641 AFIX 137 H19A 2 0.483656 0.878378 0.609672 11.00000 -1.50000 H19B 2 0.417102 0.827246 0.667161 11.00000 -1.50000 H19C 2 0.370719 0.787320 0.586034 11.00000 -1.50000 AFIX 0 C20A 1 0.511255 0.690195 0.498468 11.00000 0.02592 0.02604 = 0.02063 -0.00119 0.00534 -0.00036 AFIX 13 H20A 2 0.474729 0.774130 0.491868 11.00000 -1.20000 AFIX 0 C21A 1 0.408127 0.597719 0.485266 11.00000 0.03472 0.04694 = 0.02263 -0.00424 0.00619 -0.00739 AFIX 137 H21A 2 0.440942 0.515321 0.497730 11.00000 -1.50000 H21B 2 0.364890 0.599536 0.435189 11.00000 -1.50000 H21C 2 0.352104 0.618717 0.514375 11.00000 -1.50000 AFIX 0 C22A 1 0.587149 0.674010 0.444354 11.00000 0.02742 0.03422 = 0.02526 0.00057 0.00832 0.00036 AFIX 23 H22A 2 0.656499 0.731477 0.456225 11.00000 -1.20000 H22B 2 0.620287 0.589604 0.448495 11.00000 -1.20000 AFIX 0 C23A 1 0.518078 0.695921 0.367759 11.00000 0.03037 0.03396 = 0.02601 0.00418 0.01020 0.00402 AFIX 23 H23A 2 0.450836 0.636052 0.355272 11.00000 -1.20000 H23B 2 0.481929 0.779012 0.364078 11.00000 -1.20000 AFIX 0 C24A 1 0.594383 0.685145 0.314235 11.00000 0.03359 0.03899 = 0.02655 0.00327 0.01262 0.00183 AFIX 23 H24A 2 0.628386 0.601162 0.317103 11.00000 -1.20000 H24B 2 0.663234 0.742925 0.327935 11.00000 -1.20000 AFIX 0 C25A 1 0.528684 0.710565 0.237695 11.00000 0.03628 0.02658 = 0.02408 0.00179 0.01108 0.00500 AFIX 13 H25A 2 0.488601 0.792506 0.236141 11.00000 -1.20000 AFIX 0 C26A 1 0.430553 0.616376 0.208288 11.00000 0.05756 0.04272 = 0.03313 -0.00289 0.00374 -0.00355 AFIX 137 H26A 2 0.370608 0.616773 0.236722 11.00000 -1.50000 H26B 2 0.467078 0.534655 0.210041 11.00000 -1.50000 H26C 2 0.390794 0.637061 0.159168 11.00000 -1.50000 AFIX 0 C27A 1 0.618079 0.717797 0.191203 11.00000 0.05377 0.04944 = 0.02831 0.00686 0.01667 0.00703 AFIX 137 H27A 2 0.574384 0.736781 0.142500 11.00000 -1.50000 H27B 2 0.659715 0.638872 0.192249 11.00000 -1.50000 H27C 2 0.677652 0.782390 0.208950 11.00000 -1.50000 AFIX 0 MOLE 2 C1B 1 1.101152 0.604817 0.905785 11.00000 0.03452 0.03089 = 0.02435 -0.00047 0.00749 -0.00388 AFIX 23 H1B1 2 1.178433 0.618201 0.892277 11.00000 -1.20000 H1B2 2 1.047940 0.675851 0.888470 11.00000 -1.20000 AFIX 0 C2B 1 1.126651 0.599925 0.986726 11.00000 0.04653 0.03615 = 0.02275 -0.00566 0.00636 -0.00488 AFIX 23 H2B1 2 1.187869 0.535703 1.004872 11.00000 -1.20000 H2B2 2 1.160384 0.679639 1.006674 11.00000 -1.20000 AFIX 0 C3B 1 1.013288 0.572531 1.010757 11.00000 0.05053 0.03625 = 0.02445 -0.00008 0.01252 -0.00120 AFIX 23 H3B1 2 0.956935 0.642866 0.998911 11.00000 -1.20000 H3B2 2 1.034429 0.562145 1.062777 11.00000 -1.20000 AFIX 0 C4B 1 0.950438 0.456794 0.976035 11.00000 0.03742 0.03478 = 0.02380 0.00333 0.01074 0.00228 AFIX 23 H4B1 2 0.872965 0.445947 0.989710 11.00000 -1.20000 H4B2 2 1.002083 0.384626 0.993228 11.00000 -1.20000 AFIX 0 C5B 1 0.925693 0.463756 0.895486 11.00000 0.03043 0.02711 = 0.02060 0.00302 0.00907 0.00165 AFIX 13 H5B 2 0.872993 0.537421 0.881250 11.00000 -1.20000 AFIX 0 C6B 1 0.852351 0.355015 0.858852 11.00000 0.02955 0.03447 = 0.02260 0.00373 0.00973 -0.00184 AFIX 23 H6B1 2 0.778291 0.346059 0.876369 11.00000 -1.20000 H6B2 2 0.900710 0.279048 0.870820 11.00000 -1.20000 AFIX 0 C7B 1 0.816753 0.371218 0.778714 11.00000 0.02629 0.03080 = 0.02787 0.00267 0.00917 -0.00371 AFIX 23 H7B1 2 0.757046 0.438658 0.766433 11.00000 -1.20000 H7B2 2 0.777467 0.295076 0.756581 11.00000 -1.20000 AFIX 0 C8B 1 0.925806 0.400231 0.748517 11.00000 0.02222 0.02433 = 0.02053 0.00229 0.00483 -0.00002 AFIX 13 H8B 2 0.979508 0.326382 0.754927 11.00000 -1.20000 AFIX 0 C9B 1 0.999616 0.509177 0.787752 11.00000 0.02468 0.02212 = 0.02379 0.00139 0.00782 0.00214 AFIX 13 H9B 2 0.943224 0.580953 0.780650 11.00000 -1.20000 AFIX 0 C10B 1 1.040921 0.488008 0.869178 11.00000 0.02796 0.02384 = 0.02136 0.00025 0.00701 -0.00036 C11B 1 1.103219 0.544376 0.753379 11.00000 0.02974 0.03272 = 0.02084 -0.00212 0.00630 -0.00722 AFIX 23 H11C 2 1.141449 0.620979 0.775487 11.00000 -1.20000 H11D 2 1.165437 0.479003 0.763439 11.00000 -1.20000 AFIX 0 C12B 1 1.062349 0.563255 0.673228 11.00000 0.02982 0.03521 = 0.02357 0.00033 0.00760 -0.00924 AFIX 23 H12C 2 1.134316 0.578490 0.654526 11.00000 -1.20000 H12D 2 1.009872 0.636778 0.663220 11.00000 -1.20000 AFIX 0 C13B 1 0.992840 0.452270 0.634877 11.00000 0.02061 0.02887 = 0.01690 0.00046 0.00419 0.00070 C14B 1 0.887074 0.430154 0.669837 11.00000 0.02087 0.02383 = 0.02349 0.00359 0.00481 0.00005 AFIX 13 H14B 2 0.841110 0.509093 0.665732 11.00000 -1.20000 AFIX 0 C15B 1 0.805001 0.339031 0.620628 11.00000 0.02782 0.03600 = 0.02352 0.00184 0.00379 -0.00850 AFIX 23 H15C 2 0.720336 0.345619 0.624734 11.00000 -1.20000 H15D 2 0.833462 0.253696 0.631316 11.00000 -1.20000 AFIX 0 C16B 1 0.815771 0.378304 0.546052 11.00000 0.02489 0.03120 = 0.02238 -0.00055 0.00351 -0.00053 AFIX 23 H16C 2 0.739521 0.417150 0.519561 11.00000 -1.20000 H16D 2 0.831922 0.305897 0.519112 11.00000 -1.20000 AFIX 0 C17B 1 0.922404 0.471252 0.556345 11.00000 0.02196 0.02468 = 0.02369 0.00008 0.00379 -0.00067 AFIX 13 H17B 2 0.886441 0.555426 0.552701 11.00000 -1.20000 AFIX 0 C18B 1 1.130913 0.380101 0.887119 11.00000 0.02851 0.03387 = 0.02317 -0.00015 0.00633 0.00127 AFIX 137 H18D 2 1.206309 0.401848 0.874404 11.00000 -1.50000 H18E 2 1.095523 0.307247 0.860442 11.00000 -1.50000 H18F 2 1.148075 0.362660 0.937908 11.00000 -1.50000 AFIX 0 C19B 1 1.075013 0.339924 0.640908 11.00000 0.02606 0.04746 = 0.02307 0.00039 0.00502 0.00594 AFIX 137 H19D 2 1.028723 0.270798 0.615655 11.00000 -1.50000 H19E 2 1.106067 0.318341 0.690867 11.00000 -1.50000 H19F 2 1.142949 0.358581 0.620071 11.00000 -1.50000 AFIX 0 C20B 1 0.991676 0.460340 0.498314 11.00000 0.02526 0.03869 = 0.01937 0.00113 0.00609 -0.00255 AFIX 13 H20B 2 1.026109 0.375598 0.500637 11.00000 -1.20000 AFIX 0 C21B 1 1.096839 0.550754 0.510342 11.00000 0.04222 0.08300 = 0.02590 0.00196 0.00920 -0.02301 AFIX 137 H21D 2 1.157683 0.528195 0.553419 11.00000 -1.50000 H21E 2 1.067039 0.633759 0.515505 11.00000 -1.50000 H21F 2 1.133412 0.548441 0.469837 11.00000 -1.50000 AFIX 0 C22B 1 0.908016 0.478177 0.424169 11.00000 0.02531 0.03953 = 0.02117 0.00026 0.00624 -0.00218 AFIX 23 H22C 2 0.837067 0.423333 0.418840 11.00000 -1.20000 H22D 2 0.878029 0.563791 0.419630 11.00000 -1.20000 AFIX 0 C23B 1 0.969973 0.451662 0.364607 11.00000 0.03284 0.03536 = 0.02369 0.00315 0.00603 0.00328 AFIX 23 H23C 2 1.003188 0.367306 0.370581 11.00000 -1.20000 H23D 2 1.038889 0.508905 0.368951 11.00000 -1.20000 AFIX 0 C24B 1 0.886659 0.463689 0.290209 11.00000 0.03066 0.04431 = 0.02073 0.00122 0.00683 -0.00181 AFIX 23 H24C 2 0.818930 0.404848 0.285476 11.00000 -1.20000 H24D 2 0.851686 0.547335 0.284736 11.00000 -1.20000 AFIX 0 C25B 1 0.948898 0.440599 0.230592 11.00000 0.03203 0.02528 = 0.01930 -0.00003 0.00586 0.00130 AFIX 13 H25B 2 0.987841 0.357821 0.238066 11.00000 -1.20000 AFIX 0 C26B 1 1.046709 0.534716 0.230224 11.00000 0.03953 0.03513 = 0.02580 0.00236 0.01072 0.00207 AFIX 137 H26D 2 1.010027 0.616327 0.221187 11.00000 -1.50000 H26E 2 1.087624 0.514200 0.193016 11.00000 -1.50000 H26F 2 1.105712 0.534469 0.276231 11.00000 -1.50000 AFIX 0 C27B 1 0.857188 0.440231 0.158966 11.00000 0.04191 0.04957 = 0.02167 -0.00127 0.00692 -0.00454 AFIX 137 H27D 2 0.897989 0.418172 0.121946 11.00000 -1.50000 H27E 2 0.821240 0.522060 0.149320 11.00000 -1.50000 H27F 2 0.793399 0.380224 0.159602 11.00000 -1.50000 HKLF 4 REM 02sjc002 in P2(1) REM R1 = 0.0616 for 5989 Fo > 4sig(Fo) and 0.1185 for all 9278 data REM 498 parameters refined using 1 restraints END WGHT 0.0565 0.0000 REM Highest difference peak 0.629, deepest hole -0.624, 1-sigma level 0.233 Q1 1 0.5064 0.9549 0.8679 11.00000 0.05 0.60 Q2 1 1.0176 0.2022 0.6130 11.00000 0.05 0.57 Q3 1 0.9662 0.6879 0.9908 11.00000 0.05 0.56 Q4 1 1.0376 0.6606 0.7732 11.00000 0.05 0.56 Q5 1 0.4686 0.4523 0.2524 11.00000 0.05 0.56 Q6 1 0.4544 0.4711 0.9742 11.00000 0.05 0.55 Q7 1 0.4973 0.4598 0.5089 11.00000 0.05 0.55 Q8 1 0.5126 0.4569 1.0976 11.00000 0.05 0.55 Q9 1 1.0313 0.7008 0.6451 11.00000 0.05 0.54 Q10 1 1.0173 0.6989 0.2164 11.00000 0.05 0.54 Q11 1 0.9201 0.1783 0.8373 11.00000 0.05 0.53 Q12 1 0.4821 0.4534 0.7896 11.00000 0.05 0.53 Q13 1 0.4603 0.4412 0.4664 11.00000 0.05 0.53 Q14 1 0.9869 0.1982 0.6689 11.00000 0.05 0.52 Q15 1 0.5380 0.4623 1.0112 11.00000 0.05 0.52 Q16 1 0.9582 0.2232 0.8808 11.00000 0.05 0.52 Q17 1 0.9647 0.7051 0.6440 11.00000 0.05 0.52 Q18 1 1.0029 0.6898 0.4981 11.00000 0.05 0.52 Q19 1 0.9743 0.6773 0.2509 11.00000 0.05 0.52 Q20 1 0.9014 0.2238 0.6258 11.00000 0.05 0.51