TITL 94SRC242 CELL 0.71069 11.2890 12.8910 14.5310 95.056 95.636 105.505 ZERR 2.00 0.0070 0.0080 0.0080 0.042 0.054 0.028 LATT 1 SFAC C H B F SI HF UNIT 78 76 2 30 4 2 MERG 2 OMIT -2 1 0 OMIT -4 2 7 OMIT -5 -2 4 OMIT -1 1 0 OMIT 0 -1 1 OMIT 0 1 1 OMIT -1 1 1 OMIT 1 -2 1 OMIT 1 -1 1 OMIT 1 3 1 OMIT 1 0 1 FMAP 2 PLAN 10 SIZE 0.29 0.29 0.36 ACTA BOND $H L.S. 15 TEMP -153.00 WGHT 0.048700 FVAR 1.69360 HF1 6 0.080822 0.762656 0.332319 11.00000 0.01551 0.02148 = 0.01855 0.00165 0.00657 0.00392 SI1 5 0.326065 0.595913 0.377268 11.00000 0.01766 0.02279 = 0.02865 0.00817 0.00672 0.00714 SI2 5 0.327748 1.047316 0.331532 11.00000 0.02026 0.02051 = 0.02461 0.00082 0.00336 0.00346 F1 4 0.967204 0.051568 0.129973 11.00000 0.02634 0.02004 = 0.03766 0.01009 0.01265 0.01179 F2 4 1.161606 0.071039 0.040142 11.00000 0.02974 0.03202 = 0.03617 -0.00048 0.00810 0.01979 F3 4 1.273415 0.264497 -0.019287 11.00000 0.01492 0.04122 = 0.02887 0.00785 0.00391 -0.00306 F4 4 1.184662 0.437224 0.014396 11.00000 0.02600 0.02177 = 0.04094 0.00539 0.01248 -0.00188 F5 4 0.988208 0.420511 0.104405 11.00000 0.02299 0.01303 = 0.03512 -0.00023 0.00906 0.00591 F6 4 0.711722 0.090955 0.021889 11.00000 0.02869 0.02579 = 0.01754 0.00167 0.00159 0.00485 F7 4 0.554485 -0.107059 0.008865 11.00000 0.02378 0.01963 = 0.04781 -0.00774 0.00203 0.00006 F8 4 0.519120 -0.210617 0.165357 11.00000 0.03461 0.02288 = 0.06249 0.00601 0.01997 -0.00173 F9 4 0.647689 -0.110156 0.332795 11.00000 0.05367 0.03007 = 0.04624 0.01725 0.02821 0.00725 F10 4 0.805446 0.084588 0.345892 11.00000 0.05402 0.03142 = 0.02111 0.00727 0.01037 0.00890 F11 4 0.682193 0.274072 0.311858 11.00000 0.03585 0.04278 = 0.02305 0.01152 0.01625 0.02141 F12 4 0.499828 0.362531 0.278630 11.00000 0.03364 0.04652 = 0.04282 0.00572 0.02066 0.02424 F13 4 0.449875 0.426609 0.109959 11.00000 0.02518 0.03768 = 0.04573 0.00678 0.00655 0.01843 F14 4 0.588955 0.394018 -0.029010 11.00000 0.02865 0.03268 = 0.03057 0.01244 -0.00106 0.00678 F15 4 0.776384 0.309560 0.002059 11.00000 0.02813 0.02873 = 0.01949 0.00301 0.01072 0.01178 B1 3 0.852299 0.227967 0.189312 11.00000 0.02121 0.01734 = 0.02152 0.00248 0.00609 0.00983 C1 1 0.937410 0.281143 0.288120 11.00000 0.02880 0.02372 = 0.02548 0.00356 0.00434 0.00595 AFIX 137 H1A 2 0.886338 0.268810 0.339028 11.00000 -1.50000 H1B 2 0.971992 0.359255 0.287038 11.00000 -1.50000 H1C 2 1.005061 0.247330 0.297689 11.00000 -1.50000 AFIX 0 C2 1 0.959205 0.232534 0.117737 11.00000 0.01776 0.01569 = 0.01289 0.00130 0.00461 0.00180 C3 1 1.013244 0.150412 0.099624 11.00000 0.01836 0.01633 = 0.02380 0.00569 -0.00229 0.00279 C4 1 1.117131 0.157438 0.053902 11.00000 0.01971 0.02316 = 0.02101 -0.00305 -0.00106 0.01454 C5 1 1.175989 0.252956 0.024277 11.00000 0.01943 0.03318 = 0.01457 -0.00551 -0.00034 0.01401 C6 1 1.129643 0.341832 0.041513 11.00000 0.01314 0.02570 = 0.02099 0.00584 -0.00032 -0.00234 C7 1 1.023987 0.329157 0.087135 11.00000 0.01956 0.01787 = 0.01916 0.00046 0.00282 0.00526 C8 1 0.764193 0.100518 0.184849 11.00000 0.01749 0.02077 = 0.02362 0.00872 0.00984 0.00959 C9 1 0.697373 0.044608 0.102554 11.00000 0.01648 0.02261 = 0.02226 0.00120 0.00734 0.00909 C10 1 0.617454 -0.058014 0.092188 11.00000 0.01541 0.02293 = 0.03008 -0.00318 0.00803 0.00727 C11 1 0.599917 -0.110055 0.171593 11.00000 0.01914 0.01434 = 0.05130 0.00592 0.01591 0.00217 C12 1 0.663172 -0.060306 0.255220 11.00000 0.02758 0.02475 = 0.02613 0.00865 0.01715 0.01183 C13 1 0.743007 0.042583 0.260628 11.00000 0.02851 0.02258 = 0.01908 -0.00042 0.00415 0.01035 C14 1 0.746302 0.291016 0.160755 11.00000 0.02029 0.01354 = 0.02049 -0.00155 0.00581 0.00267 C15 1 0.669031 0.307955 0.226327 11.00000 0.02532 0.02111 = 0.02509 0.00150 0.00766 0.00372 C16 1 0.571142 0.350860 0.210858 11.00000 0.02566 0.02455 = 0.03022 0.00163 0.01554 0.00934 C17 1 0.543347 0.381704 0.125228 11.00000 0.01850 0.01532 = 0.04209 0.00146 0.00003 0.00400 C18 1 0.615531 0.367700 0.056335 11.00000 0.02110 0.01365 = 0.02602 0.00114 -0.00062 -0.00040 C19 1 0.712566 0.323537 0.076003 11.00000 0.02282 0.01771 = 0.02166 -0.00240 0.00663 0.00069 C20 1 0.283146 0.728127 0.387855 11.00000 0.01521 0.02446 = 0.02390 0.00532 0.00509 0.00252 C21 1 0.242376 0.775655 0.465051 11.00000 0.01773 0.03369 = 0.01418 0.00559 0.00332 0.00685 AFIX 43 H21 2 0.219519 0.741071 0.518297 11.00000 -1.20000 AFIX 0 C22 1 0.240423 0.882767 0.451683 11.00000 0.02343 0.02573 = 0.00943 -0.00345 0.00109 0.00263 AFIX 43 H22 2 0.215725 0.931170 0.493897 11.00000 -1.20000 AFIX 0 C23 1 0.281684 0.905511 0.364401 11.00000 0.01605 0.02277 = 0.01432 0.00013 0.00102 0.00568 C24 1 0.309057 0.809986 0.326363 11.00000 0.00510 0.02551 = 0.02352 0.00594 0.00479 -0.00185 AFIX 43 H24 2 0.340053 0.801839 0.268492 11.00000 -1.20000 AFIX 0 C25 1 0.265797 0.517925 0.260660 11.00000 0.03821 0.03341 = 0.03602 0.00316 0.00918 0.01918 AFIX 137 H25A 2 0.175290 0.501982 0.250918 11.00000 -1.50000 H25B 2 0.289136 0.449854 0.257083 11.00000 -1.50000 H25C 2 0.301177 0.560806 0.212477 11.00000 -1.50000 AFIX 0 C26 1 0.265861 0.516798 0.472471 11.00000 0.04191 0.03937 = 0.05243 0.02578 0.01870 0.02724 AFIX 137 H26A 2 0.175077 0.493588 0.461998 11.00000 -1.50000 H26B 2 0.293605 0.562314 0.532469 11.00000 -1.50000 H26C 2 0.297266 0.452922 0.472969 11.00000 -1.50000 AFIX 0 C27 1 0.498218 0.630550 0.390986 11.00000 0.02042 0.03355 = 0.07315 0.01021 0.00386 0.00708 AFIX 137 H27A 2 0.529881 0.679862 0.345836 11.00000 -1.50000 H27B 2 0.524002 0.564167 0.380098 11.00000 -1.50000 H27C 2 0.531466 0.665867 0.454253 11.00000 -1.50000 AFIX 0 C28 1 0.202495 1.114635 0.343399 11.00000 0.04404 0.02692 = 0.04311 0.00158 0.01818 0.00828 AFIX 137 H28A 2 0.231878 1.190297 0.331365 11.00000 -1.50000 H28B 2 0.179624 1.112262 0.406676 11.00000 -1.50000 H28C 2 0.129990 1.076816 0.298408 11.00000 -1.50000 AFIX 0 C29 1 0.371962 1.047662 0.212110 11.00000 0.02396 0.02379 = 0.02698 0.00589 0.00976 0.00371 AFIX 137 H29A 2 0.392674 1.121958 0.195690 11.00000 -1.50000 H29B 2 0.302526 1.001880 0.168032 11.00000 -1.50000 H29C 2 0.444078 1.019331 0.209422 11.00000 -1.50000 AFIX 0 C30 1 0.464371 1.119281 0.416905 11.00000 0.03563 0.03416 = 0.03018 0.00349 -0.00198 -0.00541 AFIX 137 H30A 2 0.439027 1.124371 0.479363 11.00000 -1.50000 H30B 2 0.499468 1.192338 0.400401 11.00000 -1.50000 H30C 2 0.526861 1.079189 0.416095 11.00000 -1.50000 AFIX 0 C31 1 0.060039 0.667787 0.157205 11.00000 0.02243 0.02669 = 0.01159 0.00082 0.00069 0.00873 AFIX 43 H31 2 0.106172 0.618334 0.141879 11.00000 -1.20000 AFIX 0 C32 1 0.109709 0.778923 0.152701 11.00000 0.01791 0.01804 = 0.01971 0.00146 0.00136 0.00444 AFIX 43 H32 2 0.189055 0.805564 0.133254 11.00000 -1.20000 AFIX 0 C33 1 0.041705 0.848634 0.176882 11.00000 0.02130 0.01829 = 0.02128 -0.00138 -0.00059 0.00320 AFIX 43 H33 2 0.075666 0.924195 0.175261 11.00000 -1.20000 AFIX 0 C34 1 -0.076006 0.811080 0.203752 11.00000 0.01869 0.02809 = 0.02567 -0.00052 0.00458 0.00819 AFIX 43 H34 2 -0.120298 0.861227 0.221407 11.00000 -1.20000 AFIX 0 C35 1 -0.129108 0.700471 0.204878 11.00000 0.02050 0.02655 = 0.02530 0.00203 0.00547 0.00933 C36 1 -0.057769 0.630271 0.184386 11.00000 0.01980 0.01345 = 0.02540 -0.00338 0.00371 -0.00022 AFIX 43 H36 2 -0.090059 0.555162 0.189024 11.00000 -1.20000 AFIX 0 C37 1 -0.258636 0.657723 0.229160 11.00000 0.02083 0.03474 = 0.03683 -0.00063 0.00957 -0.00072 AFIX 137 H37A 2 -0.317951 0.642109 0.172352 11.00000 -1.50000 H37B 2 -0.277210 0.712160 0.272537 11.00000 -1.50000 H37C 2 -0.264976 0.591100 0.258382 11.00000 -1.50000 AFIX 0 C38 1 -0.004113 0.604556 0.385264 11.00000 0.02112 0.04550 = 0.03053 0.02230 0.00339 -0.00189 AFIX 137 H38A 2 0.020507 0.610864 0.452552 11.00000 -1.50000 H38B 2 0.024687 0.547137 0.353835 11.00000 -1.50000 H38C 2 -0.094603 0.586663 0.372513 11.00000 -1.50000 AFIX 0 C39 1 -0.029512 0.851980 0.412206 11.00000 0.02074 0.03644 = 0.04173 0.00002 0.01167 0.01015 AFIX 137 H39A 2 -0.117703 0.822703 0.388618 11.00000 -1.50000 H39B 2 -0.002433 0.929189 0.404486 11.00000 -1.50000 H39C 2 -0.016563 0.843039 0.478387 11.00000 -1.50000 HKLF 3 REM 94SRC242 REM R1 = 0.0396 for 5010 Fo > 4sig(Fo) and 0.0451 for all 5678 data REM 533 parameters refined using 0 restraints END WGHT 0.0487 0.0000 REM Highest difference peak 1.513, deepest hole -1.258, 1-sigma level 0.159 Q1 1 0.0310 0.8170 0.3053 11.00000 0.05 1.51 Q2 1 0.1222 0.7046 0.3479 11.00000 0.05 1.38 Q3 1 -0.0168 0.7843 0.3794 11.00000 0.05 0.78 Q4 1 -0.1681 0.4828 0.3355 11.00000 0.05 0.78 Q5 1 1.2389 0.3017 0.0028 11.00000 0.05 0.73 Q6 1 0.5041 0.4228 0.0117 11.00000 0.05 0.71 Q7 1 0.0416 0.6561 0.3515 11.00000 0.05 0.65 Q8 1 0.5093 -0.1293 -0.0488 11.00000 0.05 0.64 Q9 1 0.1944 0.4742 0.5495 11.00000 0.05 0.61 Q10 1 -0.0024 0.7022 0.2977 11.00000 0.05 0.58