TITL UDel1Mo in P2(1) CELL 0.71073 15.2856 9.2961 15.5105 90.000 116.574 90.000 ZERR 2.00 0.0028 0.0017 0.0029 0.000 0.003 0.000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N F Cl UNIT 82 36 8 30 6 OMIT -3 50 L.S. 8 EXTI 0.016696 ACTA BOND $H FMAP 2 PLAN 20 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 0.102300 0.142300 FVAR 0.187480 0.615170 TEMP -173.000 N1 3 1.049169 0.851464 0.424732 11.000000 0.035290 = 0.027380 0.044590 -0.003720 0.024320 0.002050 AFIX 3 H1N 2 1.011309 0.942544 0.411750 11.000000 0.036660 AFIX 0 C1 1 1.123528 0.815467 0.514024 11.000000 0.031680 = 0.026480 0.046360 0.003600 0.020980 -0.004550 C2 1 1.174693 0.702809 0.499948 11.000000 0.039900 = 0.035480 0.052270 0.006390 0.021900 0.009320 AFIX 43 H2 2 1.227687 0.652534 0.549037 11.000000 -1.200000 AFIX 0 C3 1 1.135487 0.675878 0.402152 11.000000 0.048310 = 0.030580 0.073860 0.004260 0.038910 0.008600 AFIX 43 H3 2 1.158310 0.605548 0.372591 11.000000 -1.200000 AFIX 0 C4 1 1.056673 0.769156 0.353804 11.000000 0.039440 = 0.031430 0.047540 -0.003570 0.027530 0.001530 C5 1 0.991926 0.784833 0.254191 11.000000 0.038080 = 0.036080 0.055370 -0.012290 0.033130 -0.008420 C6 1 1.031531 0.739679 0.185184 11.000000 0.044710 = 0.054310 0.051730 -0.009950 0.029040 0.000040 C7 1 1.103693 0.816319 0.176586 11.000000 0.048170 = 0.062740 0.068330 -0.025190 0.039690 -0.008650 F1 4 1.136947 0.932748 0.229157 11.000000 0.115970 = 0.090630 0.147800 -0.071350 0.111170 -0.062040 C8 1 1.142516 0.780433 0.115972 11.000000 0.061330 = 0.104200 0.095480 -0.035120 0.060220 -0.022080 F2 4 1.213735 0.854063 0.111517 11.000000 0.139080 = 0.137060 0.172510 -0.053600 0.134210 -0.047520 C9 1 1.112859 0.647947 0.065967 11.000000 0.075000 = 0.121790 0.072720 -0.040370 0.048470 -0.003200 F3 4 1.152445 0.612055 0.008123 11.000000 0.127700 = 0.210300 0.136040 -0.097410 0.096840 -0.019440 C10 1 1.047020 0.568556 0.077116 11.000000 0.095330 = 0.102680 0.096040 -0.059960 0.052660 -0.017890 F4 4 1.022179 0.438979 0.032294 11.000000 0.176990 = 0.134100 0.200480 -0.105000 0.125560 -0.036820 C11 1 1.007512 0.607591 0.137287 11.000000 0.076830 = 0.088460 0.102140 -0.051730 0.056070 -0.027680 F5 4 0.937865 0.524918 0.144174 11.000000 0.182460 = 0.089100 0.248320 -0.097880 0.161590 -0.063710 C12 1 0.898205 0.838129 0.217224 11.000000 0.043910 = 0.033450 0.045040 -0.010340 0.025280 -0.004940 N2 3 0.844996 0.864459 0.268678 11.000000 0.037450 = 0.036560 0.039050 0.001150 0.024520 0.002210 AFIX 3 H2N 2 0.862026 0.820829 0.332368 11.000000 0.057430 AFIX 0 C13 1 0.833689 0.873235 0.119404 11.000000 0.037510 = 0.058640 0.043650 -0.009310 0.024930 -0.012630 AFIX 43 H13 2 0.849541 0.867586 0.066855 11.000000 -1.200000 AFIX 0 C14 1 0.746188 0.915925 0.113368 11.000000 0.042190 = 0.054600 0.036000 -0.006910 0.021010 -0.004540 AFIX 43 H14 2 0.691469 0.947532 0.056587 11.000000 -1.200000 AFIX 0 C15 1 0.750576 0.905075 0.207669 11.000000 0.039030 = 0.030760 0.044210 -0.004070 0.020000 -0.002260 C16 1 0.675625 0.919139 0.233126 11.000000 0.036100 = 0.034700 0.039300 -0.002600 0.020840 -0.001260 C17 1 0.575295 0.943735 0.154681 11.000000 0.033950 = 0.048840 0.037020 0.004230 0.021870 0.005330 C18 1 0.532995 1.078274 0.128466 11.000000 0.042280 = 0.062190 0.041700 -0.000310 0.019370 0.002760 F6 4 0.582958 1.193880 0.173754 11.000000 0.053470 = 0.045960 0.071600 0.000390 0.014630 0.015410 C19 1 0.437846 1.096405 0.058626 11.000000 0.042360 = 0.082850 0.050580 0.007000 0.015480 0.017670 F7 4 0.399596 1.228402 0.037696 11.000000 0.062960 = 0.107040 0.069460 0.021300 0.015350 0.045970 C20 1 0.384263 0.978634 0.012021 11.000000 0.032800 = 0.115450 0.031640 0.006330 0.008300 0.008690 F8 4 0.290968 0.996272 -0.056507 11.000000 0.035780 = 0.179020 0.042690 -0.000730 0.001780 0.002710 C21 1 0.421093 0.843515 0.033825 11.000000 0.052480 = 0.079280 0.044570 -0.019480 0.023190 -0.016800 F9 4 0.367364 0.728179 -0.009114 11.000000 0.058260 = 0.130980 0.072380 -0.027020 0.015340 -0.032690 C22 1 0.516814 0.824724 0.106355 11.000000 0.039950 = 0.058990 0.041230 -0.003420 0.016940 -0.004570 F10 4 0.552941 0.692753 0.127843 11.000000 0.067440 = 0.051120 0.068190 -0.002240 0.024010 -0.011880 C23 1 0.684011 0.891586 0.327126 11.000000 0.035420 = 0.026310 0.045150 0.005660 0.022650 0.005430 N3 3 0.766985 0.856414 0.405388 11.000000 0.036530 = 0.024190 0.039270 0.002690 0.025150 0.001610 C24 1 0.599695 0.886920 0.347515 11.000000 0.032690 = 0.047300 0.041440 0.006240 0.021820 0.009500 AFIX 43 H24 2 0.534185 0.911600 0.304538 11.000000 -1.200000 AFIX 0 C25 1 0.632526 0.841112 0.438539 11.000000 0.028320 = 0.043440 0.054410 0.007200 0.026540 0.005910 AFIX 43 H25 2 0.594529 0.824997 0.472152 11.000000 -1.200000 AFIX 0 C26 1 0.737978 0.820678 0.476227 11.000000 0.033580 = 0.022280 0.044000 0.002890 0.022930 -0.000550 C27 1 0.799008 0.769066 0.567322 11.000000 0.035180 = 0.024420 0.043860 -0.000760 0.025140 0.000290 C28 1 0.753011 0.710382 0.627620 11.000000 0.038240 = 0.034460 0.043200 0.006060 0.024660 0.002480 C29 1 0.694743 0.588458 0.599451 11.000000 0.037150 = 0.048910 0.047900 0.007170 0.023650 -0.008730 F11 4 0.679409 0.520010 0.519097 11.000000 0.054610 = 0.054830 0.060560 -0.006300 0.030080 -0.022640 C30 1 0.653933 0.534233 0.655594 11.000000 0.038380 = 0.058970 0.065630 0.014850 0.021810 -0.012740 F12 4 0.598678 0.414374 0.627879 11.000000 0.071460 = 0.081590 0.090800 0.010090 0.040720 -0.034090 C31 1 0.671108 0.599096 0.740627 11.000000 0.042120 = 0.082330 0.049690 0.013700 0.029190 -0.010460 F13 4 0.631379 0.546242 0.795245 11.000000 0.064730 = 0.125860 0.069460 0.017270 0.043610 -0.021620 C32 1 0.730852 0.720844 0.771663 11.000000 0.049000 = 0.067170 0.046890 0.010300 0.028880 0.009010 F14 4 0.748645 0.779170 0.854953 11.000000 0.082860 = 0.103940 0.051140 -0.004760 0.044820 -0.006630 C33 1 0.769491 0.772814 0.713233 11.000000 0.045410 = 0.045620 0.049110 0.000420 0.028520 -0.003530 F15 4 0.825842 0.892184 0.744349 11.000000 0.072740 = 0.054550 0.056590 -0.010200 0.040930 -0.010310 C34 1 0.902169 0.761450 0.608198 11.000000 0.031320 = 0.030690 0.032370 0.000350 0.018860 -0.000280 N4 3 0.956343 0.832593 0.571679 11.000000 0.034010 = 0.028200 0.041060 0.007630 0.019560 0.001920 AFIX 3 H4N 2 0.929133 0.878683 0.517729 11.000000 0.042810 AFIX 0 C35 1 0.969284 0.687589 0.688839 11.000000 0.038480 = 0.036270 0.043130 0.006550 0.023330 0.003970 AFIX 43 H35 2 0.954064 0.627104 0.729640 11.000000 -1.200000 AFIX 0 C36 1 1.062275 0.717975 0.699030 11.000000 0.039020 = 0.032610 0.042730 0.012210 0.017670 -0.002440 AFIX 43 H36 2 1.121745 0.680850 0.747808 11.000000 -1.200000 AFIX 0 C37 1 1.053999 0.810983 0.626605 11.000000 0.032520 = 0.024520 0.035920 -0.003150 0.017870 -0.000870 C38 1 1.130144 0.883458 0.604060 11.000000 0.034790 = 0.032680 0.053390 0.001320 0.028770 -0.000730 C39 1 1.231657 0.857011 0.686818 11.000000 0.037890 = 0.057860 0.054290 -0.000920 0.021990 -0.007310 AFIX 137 H39A 2 1.243642 0.753266 0.695880 11.000000 -1.500000 H39B 2 1.235248 0.899471 0.746146 11.000000 -1.500000 H39C 2 1.281201 0.901331 0.671516 11.000000 -1.500000 AFIX 0 C40 1 1.110309 1.044679 0.591298 11.000000 0.052830 = 0.028170 0.054420 -0.006920 0.029560 -0.015540 AFIX 137 H40A 2 1.047252 1.061680 0.535224 11.000000 -1.500000 H40B 2 1.162366 1.091988 0.581340 11.000000 -1.500000 H40C 2 1.108556 1.084018 0.649124 11.000000 -1.500000 PART 1 AFIX 0 C41 1 0.534420 0.052791 0.688443 21.000000 0.072790 = 0.075680 0.083590 0.024800 0.042820 0.025760 AFIX 13 H41 2 0.476692 0.118660 0.666043 21.000000 -1.200000 AFIX 0 Cl1 5 0.575021 0.052164 0.600752 21.000000 0.065900 = 0.073570 0.066290 -0.012120 0.034940 0.005070 Cl2 5 0.621670 0.118645 0.796153 21.000000 0.091070 = 0.125760 0.075670 -0.010220 0.040270 0.026440 Cl3 5 0.495357 -0.117061 0.703162 21.000000 0.060280 = 0.082980 0.228360 0.071670 0.070310 0.017690 SAME C41 PART 2 C42 1 0.518195 0.002774 0.667132 -21.000000 0.072790 = 0.075680 0.083590 0.024800 0.042820 0.025760 AFIX 13 H42 2 0.458557 0.064462 0.646010 -21.000000 -1.200000 AFIX 0 Cl4 5 0.583633 0.055178 0.605565 -21.000000 0.208370 = 0.117510 0.207520 0.045250 0.161190 0.042620 Cl5 5 0.588938 0.024396 0.789505 -21.000000 0.172290 = 0.179100 0.099790 -0.003950 0.045610 0.085650 Cl6 5 0.482311 -0.176052 0.642647 -21.000000 0.108690 = 0.090700 0.148070 0.044260 0.057720 0.047610 PART HKLF 4 END HKLF 4 REM UDel1Mo in P2(1) REM R1= 0.0659 for 4580 Fo > 4sig(Fo) and 0.1073 for all 6904 data REM 605 parameters refined using 637 restraints