TITL 94SRC035 CELL 0.71069 12.3174 12.9617 14.7914 90.000 107.619 90.000 ZERR 4.00 0.0018 0.0009 0.0029 0.000 0.015 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H S CL SFAC FE 11.91850 4.87394 7.04848 0.34023 3.34326 15.93300 = 2.27228 79.03390 1.40818 0.301 0.845 3384.700 1.600 55.850 SFAC PD 19.51230 0.68583 15.38000 7.95714 5.38330 23.18080 = 0.81015 65.92950 4.91427 -1.177 1.007 4028.070 1.600 106.400 UNIT 80 88 16 8 4 4 MERG 2 FMAP 2 PLAN 15 ACTA BOND $H CONF L.S. 4 WGHT 0.046300 FVAR 2.11977 PD 6 0.289423 0.233142 0.357448 11.00000 0.01656 0.01103 = 0.01831 -0.00028 0.00319 -0.00168 FE 5 0.211124 -0.281331 0.378850 11.00000 0.02056 0.01207 = 0.01905 0.00001 0.00936 0.00057 CL1 4 0.434686 0.342697 0.347933 11.00000 0.02379 0.01822 = 0.04565 0.00156 0.00781 -0.00684 CL2 4 0.173642 0.377487 0.345266 11.00000 0.02880 0.01298 = 0.03550 -0.00007 0.00874 0.00133 S1 3 0.132827 0.138169 0.364600 11.00000 0.01745 0.01424 = 0.02021 0.00149 0.00520 0.00123 S2 3 0.276030 0.016972 0.534150 11.00000 0.02191 0.02017 = 0.01640 -0.00210 0.00099 0.00052 S3 3 0.415470 0.097383 0.368591 11.00000 0.01573 0.01500 = 0.02322 -0.00010 0.00374 -0.00138 S4 3 0.237163 -0.004810 0.207627 11.00000 0.02099 0.02016 = 0.01815 -0.00104 0.00510 -0.00215 C1 1 0.168615 0.016588 0.424329 11.00000 0.01604 0.01826 = 0.01561 0.00185 0.00908 0.00216 C2 1 0.212398 0.105255 0.600240 11.00000 0.03643 0.02827 = 0.01922 -0.00522 0.01057 -0.00342 AFIX 23 H2A 2 0.146234 0.072430 0.610312 11.00000 0.03981 H2B 2 0.266896 0.118021 0.661983 11.00000 0.03406 AFIX 0 C3 1 0.176453 0.208068 0.550378 11.00000 0.04063 0.02193 = 0.02744 -0.00687 0.01953 -0.00247 AFIX 23 H3A 2 0.150260 0.252853 0.592028 11.00000 0.03172 H3B 2 0.242620 0.240299 0.539763 11.00000 0.03363 AFIX 0 C4 1 0.083547 0.200041 0.456435 11.00000 0.02876 0.01924 = 0.03326 -0.00161 0.01820 0.00532 AFIX 23 H4A 2 0.055772 0.268671 0.435372 11.00000 0.05798 H4B 2 0.020500 0.160687 0.465189 11.00000 0.04166 AFIX 0 C5 1 0.108134 -0.065018 0.380440 11.00000 0.01495 0.01858 = 0.01178 0.00096 0.00607 0.00362 AFIX 43 H5 2 0.056827 -0.051174 0.321163 11.00000 0.02188 AFIX 0 C6 1 0.110504 -0.171348 0.411227 11.00000 0.01722 0.01662 = 0.02113 -0.00130 0.01151 0.00195 C7 1 0.041757 -0.248705 0.350894 11.00000 0.01823 0.02108 = 0.02458 -0.00110 0.00571 -0.00323 AFIX 43 H7 2 -0.010503 -0.236909 0.291614 11.00000 0.03924 AFIX 0 C8 1 0.066333 -0.345582 0.396127 11.00000 0.02570 0.01694 = 0.03720 0.00008 0.01852 -0.00344 AFIX 43 H8 2 0.033937 -0.408419 0.371834 11.00000 0.01144 AFIX 0 C9 1 0.149345 -0.329744 0.485295 11.00000 0.03158 0.01886 = 0.02747 0.00766 0.01823 0.00180 AFIX 43 H9 2 0.179832 -0.380705 0.530039 11.00000 0.01130 AFIX 0 C10 1 0.178305 -0.223628 0.495150 11.00000 0.02205 0.01995 = 0.01830 0.00045 0.00944 0.00148 AFIX 43 H10 2 0.231637 -0.193210 0.546685 11.00000 0.01977 AFIX 0 C11 1 0.342270 -0.017579 0.318228 11.00000 0.01690 0.01779 = 0.01667 -0.00348 0.00640 0.00085 C12 1 0.326426 0.041846 0.136999 11.00000 0.03045 0.02667 = 0.01728 0.00316 0.00757 0.00586 AFIX 23 H12A 2 0.376466 -0.013513 0.130379 11.00000 0.04573 H12B 2 0.277805 0.059469 0.074019 11.00000 0.02566 AFIX 0 C13 1 0.398166 0.135037 0.179348 11.00000 0.03106 0.02474 = 0.03288 0.00745 0.02004 -0.00012 AFIX 23 H13A 2 0.438901 0.157128 0.135945 11.00000 0.02901 H13B 2 0.347522 0.190728 0.183998 11.00000 0.03097 AFIX 0 C14 1 0.483491 0.118805 0.275839 11.00000 0.01927 0.02351 = 0.03733 0.00324 0.01397 -0.00428 AFIX 23 H14A 2 0.532584 0.178830 0.292175 11.00000 0.02397 H14B 2 0.530802 0.059744 0.273206 11.00000 0.01579 AFIX 0 C15 1 0.376426 -0.105755 0.366679 11.00000 0.01539 0.02103 = 0.01923 -0.00207 0.01067 0.00279 AFIX 43 H15 2 0.431642 -0.097582 0.425110 11.00000 0.00677 AFIX 0 C16 1 0.340699 -0.211628 0.342152 11.00000 0.02306 0.01994 = 0.02282 0.00015 0.01543 0.00139 C17 1 0.258751 -0.256068 0.260096 11.00000 0.03711 0.02285 = 0.02280 -0.00576 0.01602 -0.00501 AFIX 43 H17 2 0.216655 -0.220501 0.206294 11.00000 0.02298 AFIX 0 C18 1 0.253800 -0.363619 0.276061 11.00000 0.04187 0.01938 = 0.03652 -0.00931 0.02918 -0.00481 AFIX 43 H18 2 0.207972 -0.410724 0.234074 11.00000 0.02943 AFIX 0 C19 1 0.330460 -0.387613 0.366863 11.00000 0.03602 0.01479 = 0.04823 -0.00036 0.02840 0.00447 AFIX 43 H19 2 0.343489 -0.452779 0.394340 11.00000 0.02322 AFIX 0 C20 1 0.383393 -0.294735 0.407982 11.00000 0.02344 0.01707 = 0.03757 0.00321 0.01441 0.00315 AFIX 43 H20 2 0.436809 -0.288429 0.467548 11.00000 0.02320 HKLF 3 REM 94SRC035 REM R1 = 0.0330 for 3037 Fo > 4sig(Fo) and 0.0379 for all 3436 data REM 275 parameters refined using 0 restraints END WGHT 0.0464 0.0000 REM Highest difference peak 1.234, deepest hole -0.544, 1-sigma level 0.127 Q1 1 0.2191 -0.2250 0.3949 11.00000 0.05 0.71 Q2 1 0.2923 0.3107 0.3653 11.00000 0.05 0.70 Q3 1 0.1985 -0.3639 0.3449 11.00000 0.05 0.56 Q4 1 0.3507 -0.0070 0.0226 11.00000 0.05 0.48 Q5 1 0.1055 -0.4235 0.5484 11.00000 0.05 0.47 Q6 1 0.1318 -0.3417 0.4412 11.00000 0.05 0.43 Q7 1 0.4046 0.2549 0.4154 11.00000 0.05 0.43 Q8 1 0.0994 -0.0576 0.3415 11.00000 0.05 0.41 Q9 1 0.2680 0.3843 0.4322 11.00000 0.05 0.41 Q10 1 0.0569 -0.2030 0.3951 11.00000 0.05 0.41 Q11 1 0.2653 -0.0198 0.0323 11.00000 0.05 0.41 Q12 1 0.4740 -0.3549 0.5515 11.00000 0.05 0.39 Q13 1 0.4164 0.3858 0.4389 11.00000 0.05 0.38 Q14 1 0.3664 -0.1794 0.3434 11.00000 0.05 0.38 Q15 1 0.1179 0.0735 0.0445 11.00000 0.05 0.37