TITL UDEL1 in P2(1) CELL 1.54178 15.2855 9.2994 15.5097 90.000 116.573 90.000 ZERR 2.00 0.0005 0.0003 0.0005 0.000 0.002 0.000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N F Cl UNIT 82 36 8 30 6 L.S. 4 ACTA BOND $H FMAP 2 PLAN -2 SADI CL1 CL2 CL2 CL3 CL3 CL1 CL4 CL5 CL5 CL6 CL6 CL4 SADI C41 CL1 C41 CL2 C41 CL3 C42 CL4 C42 CL5 C42 CL6 EADP C41 C42 CONF SIZE 0.036 0.039 0.44 DELU SIMU $CL SIMU $F ISOR WGHT 0.078100 1.571300 FVAR 0.179650 0.566860 TEMP -173.000 N1 3 1.049255 0.851249 0.424727 11.000000 0.032430 = 0.025880 0.049200 -0.003400 0.023380 0.001880 AFIX 3 H1N 2 1.011395 0.942329 0.411747 11.000000 0.030450 AFIX 0 C1 1 1.122654 0.814612 0.513487 11.000000 0.031410 = 0.027830 0.049460 0.004560 0.022140 -0.001110 C2 1 1.174944 0.702308 0.500405 11.000000 0.036930 = 0.037400 0.056690 0.007060 0.024050 0.009020 AFIX 43 H2 2 1.228003 0.652421 0.549677 11.000000 -1.200000 AFIX 0 C3 1 1.135249 0.675690 0.401123 11.000000 0.045380 = 0.031470 0.071240 0.000310 0.036110 0.005290 AFIX 43 H3 2 1.158019 0.605769 0.371269 11.000000 -1.200000 AFIX 0 C4 1 1.056888 0.768812 0.353555 11.000000 0.037540 = 0.026530 0.053710 -0.003380 0.028230 -0.002100 C5 1 0.992012 0.785506 0.254105 11.000000 0.039770 = 0.036500 0.059580 -0.013310 0.033450 -0.007250 C6 1 1.031701 0.737828 0.186344 11.000000 0.043100 = 0.057760 0.057050 -0.013520 0.029550 0.001670 C7 1 1.103478 0.815192 0.177094 11.000000 0.051050 = 0.063130 0.065850 -0.023790 0.039460 -0.011240 F1 4 1.136813 0.931865 0.229120 11.000000 0.112900 = 0.091040 0.148920 -0.070050 0.109490 -0.061290 C8 1 1.143937 0.778606 0.116827 11.000000 0.061260 = 0.106170 0.092800 -0.038600 0.055890 -0.019360 F2 4 1.214308 0.852652 0.112722 11.000000 0.133490 = 0.136630 0.173690 -0.052700 0.134450 -0.043860 C9 1 1.114124 0.647420 0.066989 11.000000 0.073200 = 0.124160 0.073950 -0.039710 0.044150 0.000990 F3 4 1.153224 0.610806 0.008789 11.000000 0.119680 = 0.203300 0.133720 -0.092880 0.090450 -0.017820 C10 1 1.047802 0.565928 0.078643 11.000000 0.087570 = 0.093270 0.081300 -0.047730 0.038930 -0.000710 F4 4 1.021036 0.438856 0.031946 11.000000 0.178600 = 0.144560 0.197110 -0.117880 0.126470 -0.047330 C11 1 1.005062 0.607214 0.137400 11.000000 0.070720 = 0.083980 0.094320 -0.044580 0.045560 -0.018310 F5 4 0.938401 0.524262 0.144930 11.000000 0.176120 = 0.089410 0.241230 -0.091760 0.157190 -0.064010 C12 1 0.897941 0.837361 0.216989 11.000000 0.036830 = 0.037010 0.046510 -0.013310 0.023890 -0.006800 N2 3 0.845161 0.865167 0.268971 11.000000 0.032080 = 0.032650 0.040100 0.000020 0.019720 0.001620 AFIX 3 H2N 2 0.862190 0.821537 0.332661 11.000000 0.033240 AFIX 0 C13 1 0.833985 0.872915 0.119928 11.000000 0.038670 = 0.064270 0.044770 -0.010370 0.023070 -0.013200 AFIX 43 H13 2 0.849945 0.867572 0.067436 11.000000 -1.200000 AFIX 0 C14 1 0.746914 0.915523 0.113789 11.000000 0.039480 = 0.055450 0.034970 -0.004640 0.017080 -0.005920 AFIX 43 H14 2 0.692368 0.947166 0.056874 11.000000 -1.200000 AFIX 0 C15 1 0.750620 0.904996 0.207451 11.000000 0.033250 = 0.037330 0.043060 -0.001720 0.018050 -0.001360 C16 1 0.675409 0.918818 0.233243 11.000000 0.034780 = 0.037000 0.038790 -0.000970 0.018800 -0.000260 C17 1 0.574822 0.942970 0.154224 11.000000 0.033980 = 0.054190 0.040510 0.001200 0.021390 0.005060 C18 1 0.533293 1.076892 0.129035 11.000000 0.035700 = 0.066620 0.045320 0.000720 0.014820 0.007760 F6 4 0.583060 1.193358 0.173602 11.000000 0.051980 = 0.051350 0.070890 -0.000590 0.010820 0.017210 C19 1 0.437411 1.095746 0.057884 11.000000 0.040570 = 0.092090 0.046170 0.008440 0.015070 0.022450 F7 4 0.399491 1.228392 0.037868 11.000000 0.058840 = 0.109660 0.072080 0.016340 0.013280 0.044720 C20 1 0.383106 0.977960 0.011461 11.000000 0.032730 = 0.114460 0.035100 0.005030 0.008590 0.006890 F8 4 0.291197 0.996305 -0.056435 11.000000 0.037400 = 0.171160 0.045980 0.003680 0.002190 0.005700 C21 1 0.420990 0.843752 0.034226 11.000000 0.046560 = 0.093070 0.045050 -0.013950 0.018790 -0.016450 F9 4 0.367887 0.727555 -0.009022 11.000000 0.060460 = 0.129820 0.065890 -0.020590 0.012410 -0.037390 C22 1 0.516708 0.825814 0.105934 11.000000 0.040110 = 0.067460 0.042020 -0.002510 0.018050 -0.003540 F10 4 0.552848 0.692878 0.127891 11.000000 0.064930 = 0.053680 0.064650 -0.001450 0.019730 -0.013850 C23 1 0.684361 0.891699 0.327498 11.000000 0.036110 = 0.026940 0.045620 0.001580 0.022890 0.004130 N3 3 0.766562 0.856325 0.405070 11.000000 0.030050 = 0.025830 0.040330 0.003990 0.019700 0.001740 C24 1 0.599683 0.886704 0.347554 11.000000 0.027810 = 0.050880 0.045120 0.005540 0.018220 0.009350 AFIX 43 H24 2 0.534108 0.910998 0.304548 11.000000 -1.200000 AFIX 0 C25 1 0.632869 0.841192 0.438363 11.000000 0.029170 = 0.042940 0.050700 0.003190 0.024230 0.002800 AFIX 43 H25 2 0.594960 0.824787 0.472034 11.000000 -1.200000 AFIX 0 C26 1 0.737927 0.821420 0.476106 11.000000 0.031520 = 0.027720 0.041480 0.000900 0.021190 -0.000310 C27 1 0.798683 0.768825 0.566686 11.000000 0.032760 = 0.026650 0.045120 0.001150 0.023040 0.000580 C28 1 0.753547 0.711133 0.627647 11.000000 0.029990 = 0.036510 0.046180 0.008930 0.019410 0.003590 C29 1 0.694619 0.589624 0.599339 11.000000 0.032250 = 0.051210 0.050400 0.008970 0.020360 -0.007520 F11 4 0.679337 0.519605 0.518827 11.000000 0.056470 = 0.053030 0.058850 -0.006510 0.028310 -0.021210 C30 1 0.653655 0.533702 0.655552 11.000000 0.036800 = 0.058750 0.068430 0.014260 0.024050 -0.014730 F12 4 0.598356 0.415276 0.627765 11.000000 0.064120 = 0.081480 0.091300 0.007670 0.040210 -0.034900 C31 1 0.671149 0.598586 0.740505 11.000000 0.040270 = 0.080180 0.057150 0.019380 0.028850 -0.008140 F13 4 0.631321 0.545477 0.795524 11.000000 0.060640 = 0.122440 0.075870 0.022590 0.044590 -0.019560 C32 1 0.730541 0.718487 0.771753 11.000000 0.046040 = 0.075410 0.046880 0.010000 0.028100 0.004920 F14 4 0.748415 0.779464 0.854618 11.000000 0.079150 = 0.100040 0.055000 -0.003760 0.043910 -0.006360 C33 1 0.770015 0.773147 0.714071 11.000000 0.037070 = 0.050060 0.047680 -0.000070 0.023760 -0.003370 F15 4 0.825332 0.891859 0.744213 11.000000 0.066710 = 0.052700 0.060230 -0.009960 0.038530 -0.010240 C34 1 0.902541 0.760931 0.608516 11.000000 0.031530 = 0.027450 0.040200 0.000390 0.019520 -0.000180 N4 3 0.956806 0.833355 0.571579 11.000000 0.032150 = 0.026930 0.042650 0.007530 0.018770 0.002150 AFIX 3 H4N 2 0.929596 0.879445 0.517619 11.000000 0.025310 AFIX 0 C35 1 0.968920 0.686494 0.689008 11.000000 0.037410 = 0.035380 0.044760 0.006190 0.020220 0.000380 AFIX 43 H35 2 0.953402 0.625166 0.729204 11.000000 -1.200000 AFIX 0 C36 1 1.062850 0.718548 0.699926 11.000000 0.033580 = 0.033410 0.046960 0.008740 0.016030 0.001090 AFIX 43 H36 2 1.122558 0.683401 0.749443 11.000000 -1.200000 AFIX 0 C37 1 1.053651 0.809830 0.626452 11.000000 0.029810 = 0.024600 0.042550 -0.000960 0.018840 -0.001340 C38 1 1.130062 0.882672 0.604278 11.000000 0.033190 = 0.033920 0.049840 0.004190 0.023270 -0.000460 C39 1 1.231686 0.856967 0.687033 11.000000 0.035000 = 0.058840 0.055080 0.002490 0.021880 -0.007490 AFIX 137 H39A 2 1.244422 0.753376 0.695591 11.000000 -1.500000 H39B 2 1.234854 0.898136 0.746527 11.000000 -1.500000 H39C 2 1.280976 0.902898 0.672068 11.000000 -1.500000 AFIX 0 C40 1 1.111049 1.043694 0.592441 11.000000 0.047660 = 0.029350 0.058320 -0.006260 0.031480 -0.010300 AFIX 137 H40A 2 1.048169 1.061630 0.536347 11.000000 -1.500000 H40B 2 1.163439 1.090792 0.582941 11.000000 -1.500000 H40C 2 1.109286 1.082425 0.650407 11.000000 -1.500000 PART 1 AFIX 0 C41 1 0.534792 0.054134 0.689437 21.000000 0.071400 = 0.080520 0.083690 0.021920 0.041650 0.028120 AFIX 13 H41 2 0.477043 0.119988 0.666632 21.000000 -1.200000 AFIX 0 Cl1 5 0.574710 0.050385 0.600704 21.000000 0.055560 = 0.071710 0.069850 -0.013610 0.034750 0.005090 Cl2 5 0.622236 0.122037 0.796088 21.000000 0.091280 = 0.122090 0.075810 -0.012350 0.038290 0.020590 Cl3 5 0.495623 -0.115500 0.705455 21.000000 0.056350 = 0.084670 0.211810 0.066700 0.069440 0.014450 SAME C41 PART 2 C42 1 0.520642 0.009683 0.669476 -21.000000 0.071400 = 0.080520 0.083690 0.021920 0.041650 0.028120 AFIX 13 H42 2 0.461319 0.071830 0.649186 -21.000000 -1.200000 AFIX 0 Cl4 5 0.583708 0.058651 0.604750 -21.000000 0.224460 = 0.102190 0.196280 0.039000 0.153230 0.033860 Cl5 5 0.593882 0.032979 0.790760 -21.000000 0.163000 = 0.200630 0.097870 -0.004620 0.041470 0.093510 Cl6 5 0.483749 -0.171622 0.645752 -21.000000 0.103940 = 0.104140 0.154370 0.054710 0.058970 0.052150 PART HKLF 4 END HKLF 4 REM UDEL1 in P2(1) REM R1= 0.0548 for 6145 Fo > 4sig(Fo) and 0.0616 for all 6920 data REM 604 parameters refined using 637 restraints REM XShell GPWARNING : The following atoms were created either by GROW or PACK. N1" 3 -0.049255 0.351249 0.575273 11.000000 0.032430 AFIX 3 H1N" 2 -0.011395 0.442329 0.588253 11.000000 0.030450 AFIX 0 C1" 1 -0.122654 0.314612 0.486513 11.000000 0.031410 C2" 1 -0.174944 0.202308 0.499595 11.000000 0.036930 AFIX 43 H2" 2 -0.228003 0.152421 0.450323 11.000000 -1.200000 AFIX 0 C3" 1 -0.135249 0.175690 0.598877 11.000000 0.045380 AFIX 43 H3" 2 -0.158019 0.105769 0.628731 11.000000 -1.200000 AFIX 0 C4" 1 -0.056888 0.268812 0.646445 11.000000 0.037540 C5" 1 0.007988 0.285506 0.745895 11.000000 0.039770 C6" 1 -0.031701 0.237828 0.813656 11.000000 0.043100 C7" 1 -0.103478 0.315192 0.822906 11.000000 0.051050 F1" 4 -0.136813 0.431865 0.770880 11.000000 0.112900 C8" 1 -0.143937 0.278606 0.883173 11.000000 0.061260 F2" 4 -0.214308 0.352652 0.887278 11.000000 0.133490 C9" 1 -0.114124 0.147420 0.933011 11.000000 0.073200 F3" 4 -0.153224 0.110806 0.991211 11.000000 0.119680 C10" 1 -0.047802 0.065928 0.921357 11.000000 0.087570 F4" 4 -0.021036 -0.061144 0.968054 11.000000 0.178600 C11" 1 -0.005062 0.107214 0.862600 11.000000 0.070720 F5" 4 0.061599 0.024262 0.855070 11.000000 0.176120 C12" 1 0.102059 0.337361 0.783011 11.000000 0.036830 N2" 3 0.154839 0.365167 0.731029 11.000000 0.032080 AFIX 3 H2N" 2 0.137810 0.321537 0.667339 11.000000 0.033240 AFIX 0 C13" 1 0.166015 0.372915 0.880072 11.000000 0.038670 AFIX 43 H13" 2 0.150055 0.367572 0.932564 11.000000 -1.200000 AFIX 0 C14" 1 0.253086 0.415523 0.886211 11.000000 0.039480 AFIX 43 H14" 2 0.307632 0.447166 0.943126 11.000000 -1.200000 AFIX 0 C15" 1 0.249380 0.404996 0.792549 11.000000 0.033250 C16" 1 0.324591 0.418818 0.766757 11.000000 0.034780 C17" 1 0.425178 0.442970 0.845776 11.000000 0.033980 C18" 1 0.466707 0.576892 0.870965 11.000000 0.035700 F6" 4 0.416940 0.693358 0.826398 11.000000 0.051980 C19" 1 0.562589 0.595746 0.942116 11.000000 0.040570 F7" 4 0.600509 0.728392 0.962132 11.000000 0.058840 C20" 1 0.616894 0.477960 0.988539 11.000000 0.032730 F8" 4 0.708803 0.496305 1.056435 11.000000 0.037400 C21" 1 0.579010 0.343752 0.965774 11.000000 0.046560 F9" 4 0.632113 0.227555 1.009022 11.000000 0.060460 C22" 1 0.483292 0.325814 0.894066 11.000000 0.040110 F10" 4 0.447152 0.192878 0.872109 11.000000 0.064930 C23" 1 0.315639 0.391699 0.672502 11.000000 0.036110 N3" 3 0.233438 0.356325 0.594930 11.000000 0.030050 C24" 1 0.400317 0.386704 0.652446 11.000000 0.027810 AFIX 43 H24" 2 0.465892 0.410998 0.695452 11.000000 -1.200000 AFIX 0 C25" 1 0.367131 0.341192 0.561637 11.000000 0.029170 AFIX 43 H25" 2 0.405040 0.324787 0.527966 11.000000 -1.200000 AFIX 0 C26" 1 0.262073 0.321420 0.523894 11.000000 0.031520 C27" 1 0.201317 0.268825 0.433314 11.000000 0.032760 C28" 1 0.246453 0.211133 0.372353 11.000000 0.029990 C29" 1 0.305381 0.089624 0.400661 11.000000 0.032250 F11" 4 0.320663 0.019605 0.481173 11.000000 0.056470 C30" 1 0.346345 0.033702 0.344448 11.000000 0.036800 F12" 4 0.401644 -0.084724 0.372235 11.000000 0.064120 C31" 1 0.328851 0.098586 0.259495 11.000000 0.040270 F13" 4 0.368679 0.045477 0.204476 11.000000 0.060640 C32" 1 0.269459 0.218487 0.228247 11.000000 0.046040 F14" 4 0.251585 0.279464 0.145382 11.000000 0.079150 C33" 1 0.229985 0.273147 0.285929 11.000000 0.037070 F15" 4 0.174668 0.391859 0.255787 11.000000 0.066710 C34" 1 0.097459 0.260931 0.391484 11.000000 0.031530 N4" 3 0.043194 0.333355 0.428421 11.000000 0.032150 AFIX 3 H4N" 2 0.070404 0.379445 0.482381 11.000000 0.025310 AFIX 0 C35" 1 0.031080 0.186494 0.310992 11.000000 0.037410 AFIX 43 H35" 2 0.046598 0.125166 0.270796 11.000000 -1.200000 AFIX 0 C36" 1 -0.062850 0.218548 0.300074 11.000000 0.033580 AFIX 43 H36" 2 -0.122558 0.183401 0.250557 11.000000 -1.200000 AFIX 0 C37" 1 -0.053651 0.309830 0.373548 11.000000 0.029810 C38" 1 -0.130062 0.382672 0.395722 11.000000 0.033190 C39" 1 -0.231686 0.356967 0.312967 11.000000 0.035000 AFIX 137 H39A 2 -0.244422 0.253376 0.304409 11.000000 -1.500000 H39B 2 -0.234854 0.398136 0.253473 11.000000 -1.500000 H39C 2 -0.280976 0.402898 0.327932 11.000000 -1.500000 AFIX 0 C40" 1 -0.111049 0.543694 0.407559 11.000000 0.047660 AFIX 137 H40A 2 -0.048169 0.561630 0.463653 11.000000 -1.500000 H40B 2 -0.163439 0.590792 0.417059 11.000000 -1.500000 H40C 2 -0.109286 0.582425 0.349593 11.000000 -1.500000 PART 10.052150 AFIX 0 C41" 1 0.465208 0.554134 0.310563 21.000000 0.071400 AFIX 13 H41" 2 0.522957 0.619988 0.333368 21.000000 -1.200000 AFIX 0 Cl1" 5 0.425290 0.550385 0.399296 21.000000 0.055560 Cl2" 5 0.377764 0.622037 0.203912 21.000000 0.091280 Cl3" 5 0.504377 0.384500 0.294545 21.000000 0.056350 PART 20.052150 C42" 1 0.479358 0.509683 0.330524 -21.000000 0.071400 AFIX 13 H42" 2 0.538681 0.571830 0.350814 -21.000000 -1.200000 AFIX 0 Cl4" 5 0.416292 0.558651 0.395250 -21.000000 0.224460 Cl5" 5 0.406118 0.532979 0.209240 -21.000000 0.163000 Cl6" 5 0.516251 0.328378 0.354248 -21.000000 0.103940 PART HKLF 4 END