TITL s92 in P2(1)/n CELL 0.71073 8.8036 14.3869 13.4572 90.000 96.554 90.000 ZERR 4.00 0.0003 0.0004 0.0004 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N CL O UNIT 76 104 4 4 4 MERG 2 OMIT -3.00 55.00 HTAB N1 CL1 HTAB O1M CL1 SIZE 0.32 0.028 0.12 FMAP 2 PLAN 5 ACTA BOND $H L.S. 12 TEMP -153.00 WGHT 0.045200 0.686300 EXTI 0.008033 FVAR 0.38383 MOLE 1 C1 1 -0.097386 0.185508 1.098323 11.00000 0.01304 0.01831 = 0.01600 0.00076 0.00137 0.00264 C2 1 -0.053754 0.271820 1.063301 11.00000 0.01278 0.01771 = 0.02002 0.00064 0.00139 0.00073 C3 1 -0.029491 0.275723 0.962385 11.00000 0.01733 0.02158 = 0.02264 0.00590 0.00386 0.00102 AFIX 43 H3 2 0.000888 0.333057 0.935728 11.00000 -1.20000 AFIX 0 C4 1 -0.048132 0.199181 0.900119 11.00000 0.01599 0.03142 = 0.01681 0.00180 0.00231 0.00334 AFIX 43 H4 2 -0.030660 0.204535 0.831984 11.00000 -1.20000 AFIX 0 C5 1 -0.092178 0.114833 0.936881 11.00000 0.01746 0.02330 = 0.01864 -0.00417 -0.00013 0.00269 AFIX 43 H5 2 -0.105468 0.062070 0.894330 11.00000 -1.20000 AFIX 0 C6 1 -0.116768 0.108150 1.036775 11.00000 0.01467 0.01775 = 0.02068 0.00044 0.00139 0.00045 AFIX 43 H6 2 -0.146884 0.050534 1.062923 11.00000 -1.20000 AFIX 0 C7 1 -0.030378 0.358778 1.126189 11.00000 0.02283 0.01612 = 0.02417 0.00140 0.00470 -0.00077 AFIX 23 H7A 2 -0.129258 0.376005 1.149513 11.00000 -1.20000 H7B 2 -0.000595 0.409939 1.083183 11.00000 -1.20000 AFIX 0 C8 1 0.089487 0.351268 1.217087 11.00000 0.02414 0.01923 = 0.02532 -0.00267 0.00384 -0.00448 AFIX 23 H8A 2 0.182489 0.321729 1.196439 11.00000 -1.20000 H8B 2 0.117580 0.414598 1.241424 11.00000 -1.20000 AFIX 0 C9 1 0.035591 0.295305 1.302613 11.00000 0.02062 0.02312 = 0.01953 -0.00420 0.00160 -0.00331 AFIX 23 H9A 2 0.112336 0.302202 1.361915 11.00000 -1.20000 H9B 2 -0.061115 0.322929 1.319674 11.00000 -1.20000 AFIX 0 C10 1 0.009190 0.192099 1.283203 11.00000 0.01764 0.02157 = 0.01515 0.00010 -0.00031 -0.00115 AFIX 13 H10 2 -0.017138 0.164610 1.347309 11.00000 -1.20000 AFIX 0 C11 1 0.149925 0.140551 1.256820 11.00000 0.01830 0.02284 = 0.02414 0.00078 -0.00021 0.00134 AFIX 137 H11A 2 0.181496 0.166122 1.194874 11.00000 -1.50000 H11B 2 0.125806 0.074408 1.247446 11.00000 -1.50000 H11C 2 0.233188 0.147896 1.311133 11.00000 -1.50000 AFIX 0 C12 1 -0.275244 0.210093 1.230831 11.00000 0.01577 0.01838 = 0.02054 -0.00250 0.00499 0.00095 AFIX 23 H12A 2 -0.291716 0.188646 1.298678 11.00000 -1.20000 H12B 2 -0.267790 0.278748 1.232554 11.00000 -1.20000 AFIX 0 C13 1 -0.410668 0.182265 1.158367 11.00000 0.01512 0.01895 = 0.01837 -0.00159 0.00566 -0.00035 C14 1 -0.460608 0.090343 1.149958 11.00000 0.01811 0.01765 = 0.02966 0.00222 0.00257 0.00180 AFIX 43 H14 2 -0.409095 0.043688 1.190884 11.00000 -1.20000 AFIX 0 C15 1 -0.584933 0.066770 1.082227 11.00000 0.01954 0.01981 = 0.03345 -0.00465 0.00437 -0.00291 AFIX 43 H15 2 -0.616496 0.003707 1.075715 11.00000 -1.20000 AFIX 0 C16 1 -0.663754 0.134373 1.023836 11.00000 0.01679 0.03152 = 0.02274 -0.00401 0.00265 -0.00241 AFIX 43 H16 2 -0.749104 0.117792 0.977559 11.00000 -1.20000 AFIX 0 C17 1 -0.617398 0.226227 1.033329 11.00000 0.02175 0.02666 = 0.02109 0.00303 0.00348 0.00307 AFIX 43 H17 2 -0.672259 0.273026 0.994461 11.00000 -1.20000 AFIX 0 C18 1 -0.490467 0.250046 1.099785 11.00000 0.02186 0.01781 = 0.02095 0.00054 0.00527 -0.00042 AFIX 43 H18 2 -0.458036 0.313004 1.105216 11.00000 -1.20000 AFIX 0 N1 3 -0.125188 0.170050 1.203643 11.00000 0.01659 0.01432 = 0.01615 -0.00046 0.00228 -0.00043 AFIX 13 H1 2 -0.137698 0.106065 1.208238 11.00000 -1.20000 AFIX 0 MOLE 2 CL1 4 -0.136823 -0.039276 1.256191 11.00000 0.02546 0.01609 = 0.02372 0.00291 0.00539 0.00102 MOLE 3 C1M 1 -0.203374 0.007338 1.528833 11.00000 0.03515 0.03664 = 0.02586 -0.00033 0.00353 0.00305 AFIX 137 H1M1 2 -0.124708 -0.038266 1.517034 11.00000 -1.50000 H1M2 2 -0.294866 -0.025120 1.545737 11.00000 -1.50000 H1M3 2 -0.164564 0.048179 1.584273 11.00000 -1.50000 AFIX 0 O1M 5 -0.240816 0.060974 1.441587 11.00000 0.06198 0.02416 = 0.02785 -0.00146 0.00803 0.00763 AFIX 147 H1M 2 -0.219426 0.030919 1.391507 11.00000 -1.50000 HKLF 4 REM s92 in P2(1)/n REM R1 = 0.0389 for 3121 Fo > 4sig(Fo) and 0.0553 for all 3881 data REM 203 parameters refined using 0 restraints END WGHT 0.0452 0.6858 REM Highest difference peak 0.261, deepest hole -0.268, 1-sigma level 0.051 Q1 1 0.0564 0.3228 1.2588 11.00000 0.05 0.26 Q2 1 -0.0349 0.3102 1.0955 11.00000 0.05 0.25 Q3 1 0.0177 0.2444 1.2873 11.00000 0.05 0.25 Q4 1 -0.0908 0.2332 1.0820 11.00000 0.05 0.23 Q5 1 -0.6059 0.0970 1.0427 11.00000 0.05 0.22