TITL 94SRC254 CELL 0.71069 27.7885 10.7684 17.4708 90.000 95.142 90.000 ZERR 8.00 0.0040 0.0067 0.0059 0.000 0.028 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H FE UNIT 304 208 8 MERG 2 OMIT 1 1 1 OMIT -2 0 2 OMIT -1 1 1 OMIT -4 0 2 OMIT 1 1 0 SIMU FMAP 2 PLAN 20 L.S. 10 ACTA BOND $H TEMP 20 WGHT 0.046600 FVAR 0.96642 FE1 3 0.804338 0.222552 0.868755 11.00000 0.04169 0.03193 = 0.04751 0.00218 -0.00084 -0.00110 C1 1 0.852328 0.099546 0.827478 11.00000 0.05596 0.03551 = 0.05668 -0.00167 0.00519 0.00352 AFIX 43 H1 2 0.871684 0.114682 0.787736 11.00000 -1.20000 AFIX 0 C2 1 0.805086 0.051187 0.818752 11.00000 0.06230 0.03752 = 0.06429 -0.00286 -0.00894 -0.00327 AFIX 43 H2 2 0.788086 0.027993 0.772695 11.00000 -1.20000 AFIX 0 C3 1 0.788110 0.044191 0.892545 11.00000 0.05828 0.02966 = 0.09038 0.00773 -0.00593 -0.00686 AFIX 43 H3 2 0.757900 0.015703 0.903569 11.00000 -1.20000 AFIX 0 C4 1 0.824656 0.087559 0.945990 11.00000 0.05101 0.04187 = 0.05717 0.00577 0.00440 0.00409 AFIX 43 H4 2 0.822567 0.093366 0.998700 11.00000 -1.20000 AFIX 0 C5 1 0.865747 0.121602 0.907009 11.00000 0.04775 0.03435 = 0.04441 -0.00535 0.00094 0.00395 C6 1 0.913701 0.158959 0.945545 11.00000 0.04391 0.05173 = 0.05336 -0.01087 0.00219 0.00973 C7 1 0.941344 0.257891 0.917760 11.00000 0.03376 0.06366 = 0.07510 -0.01193 0.00505 0.00637 C8 1 0.928505 0.326070 0.849738 11.00000 0.04884 0.07346 = 0.09440 -0.00008 0.01312 -0.00573 AFIX 43 H8 2 0.900148 0.304802 0.820324 11.00000 -1.20000 AFIX 0 C9 1 0.955122 0.419903 0.825409 11.00000 0.05761 0.09738 = 0.12434 0.01424 0.03050 -0.02237 AFIX 43 H9 2 0.944958 0.461843 0.780300 11.00000 -1.20000 AFIX 0 C10 1 0.998471 0.454902 0.868200 11.00000 0.07363 0.10420 = 0.16335 -0.00689 0.04063 -0.03164 AFIX 43 H10 2 1.017094 0.519369 0.851252 11.00000 -1.20000 AFIX 0 C11 1 1.012599 0.394596 0.933407 11.00000 0.05033 0.10584 = 0.15543 -0.02942 0.02173 -0.02096 AFIX 43 H11 2 1.041214 0.418987 0.960995 11.00000 -1.20000 AFIX 0 C12 1 0.985623 0.293788 0.962881 11.00000 0.03697 0.08680 = 0.11432 -0.03366 0.01352 -0.00151 C13 1 1.000903 0.231138 1.029614 11.00000 0.04564 0.12354 = 0.08967 -0.03930 -0.01534 0.01878 AFIX 43 H13 2 1.028806 0.257346 1.058467 11.00000 -1.20000 AFIX 0 C14 1 0.975462 0.129296 1.054861 11.00000 0.04973 0.11145 = 0.06466 -0.03043 -0.00922 0.02593 C15 1 0.993147 0.061382 1.121736 11.00000 0.07128 0.15231 = 0.06854 -0.02283 -0.02465 0.04183 AFIX 43 H15 2 1.021030 0.087670 1.150610 11.00000 -1.20000 AFIX 0 C16 1 0.969589 -0.041000 1.143367 11.00000 0.11789 0.14238 = 0.07094 -0.00724 -0.01901 0.06969 AFIX 43 H16 2 0.981263 -0.083463 1.187535 11.00000 -1.20000 AFIX 0 C17 1 0.928533 -0.083589 1.101064 11.00000 0.09226 0.09842 = 0.07097 0.00478 -0.01633 0.04434 AFIX 43 H17 2 0.913277 -0.155390 1.115947 11.00000 -1.20000 AFIX 0 C18 1 0.910548 -0.020318 1.037744 11.00000 0.07464 0.07480 = 0.06003 0.00115 -0.00881 0.03144 AFIX 43 H18 2 0.882854 -0.050396 1.010023 11.00000 -1.20000 AFIX 0 C19 1 0.932465 0.091807 1.011347 11.00000 0.04642 0.06442 = 0.06098 -0.01264 -0.00277 0.02080 C20 1 0.752988 0.334258 0.810799 11.00000 0.04378 0.03661 = 0.05268 0.00373 -0.00059 0.00220 AFIX 43 H20 2 0.732404 0.311918 0.768107 11.00000 -1.20000 AFIX 0 C21 1 0.743153 0.319297 0.887478 11.00000 0.04860 0.04546 = 0.05830 0.01130 0.01545 0.00217 AFIX 43 H21 2 0.715126 0.285949 0.904457 11.00000 -1.20000 AFIX 0 C22 1 0.783543 0.364068 0.934430 11.00000 0.06338 0.04307 = 0.04167 0.00662 0.01115 0.00479 AFIX 43 H22 2 0.786717 0.365691 0.987867 11.00000 -1.20000 AFIX 0 C23 1 0.817819 0.405405 0.886505 11.00000 0.04758 0.03419 = 0.04090 0.00074 0.00073 -0.00160 AFIX 43 H23 2 0.847870 0.438355 0.903233 11.00000 -1.20000 AFIX 0 C24 1 0.799947 0.389625 0.808464 11.00000 0.03677 0.02691 = 0.04131 -0.00309 0.00417 0.00041 C25 1 0.821803 0.438067 0.739545 11.00000 0.03898 0.03364 = 0.03527 0.00475 0.00114 0.00426 C26 1 0.842814 0.558098 0.741843 11.00000 0.03715 0.03095 = 0.04405 0.00370 0.00253 0.00046 C27 1 0.840580 0.641289 0.804835 11.00000 0.05071 0.03312 = 0.05752 0.00965 0.00021 -0.00007 AFIX 43 H27 2 0.823821 0.617649 0.846223 11.00000 -1.20000 AFIX 0 C28 1 0.862497 0.755105 0.805901 11.00000 0.06700 0.04518 = 0.06599 0.00376 -0.00365 -0.00503 AFIX 43 H28 2 0.860511 0.807537 0.847800 11.00000 -1.20000 AFIX 0 C29 1 0.887999 0.793300 0.744062 11.00000 0.06698 0.05440 = 0.08452 0.00618 0.00533 -0.02142 AFIX 43 H29 2 0.903977 0.869274 0.746133 11.00000 -1.20000 AFIX 0 C30 1 0.889316 0.720552 0.682270 11.00000 0.05357 0.06208 = 0.07514 0.02311 0.01703 -0.00509 AFIX 43 H30 2 0.905637 0.747855 0.641216 11.00000 -1.20000 AFIX 0 C31 1 0.866366 0.602470 0.677820 11.00000 0.04027 0.04066 = 0.05281 0.01091 0.00642 0.00087 C32 1 0.865817 0.532351 0.611100 11.00000 0.04929 0.06129 = 0.04392 0.01589 0.01595 0.00926 AFIX 43 H32 2 0.881160 0.562452 0.569715 11.00000 -1.20000 AFIX 0 C33 1 0.842589 0.417305 0.605124 11.00000 0.05376 0.05251 = 0.03919 0.00526 0.00416 0.01460 C34 1 0.838910 0.348672 0.534324 11.00000 0.08680 0.06623 = 0.03918 0.00298 0.01075 0.01806 AFIX 43 H34 2 0.853285 0.379829 0.492258 11.00000 -1.20000 AFIX 0 C35 1 0.814974 0.239962 0.527942 11.00000 0.11096 0.06511 = 0.04193 -0.00976 -0.00092 0.02005 AFIX 43 H35 2 0.811820 0.198362 0.481111 11.00000 -1.20000 AFIX 0 C36 1 0.794877 0.189506 0.591430 11.00000 0.09501 0.05812 = 0.05689 -0.00971 -0.00485 0.00083 AFIX 43 H36 2 0.779030 0.113474 0.586486 11.00000 -1.20000 AFIX 0 C37 1 0.797940 0.248921 0.660235 11.00000 0.06893 0.04802 = 0.04284 -0.00640 0.00291 -0.00578 AFIX 43 H37 2 0.784881 0.211870 0.701780 11.00000 -1.20000 AFIX 0 C38 1 0.820955 0.367804 0.670012 11.00000 0.04725 0.04359 = 0.03732 0.00487 -0.00015 0.00915 HKLF 3 REM 94SRC254 REM R1 = 0.0485 for 2192 Fo > 4sig(Fo) and 0.0921 for all 3949 data REM 352 parameters refined using 264 restraints END WGHT 0.0471 0.0000 REM Highest difference peak 0.915, deepest hole -0.245, 1-sigma level 0.066 Q1 1 1.0533 0.2778 1.0927 11.00000 0.05 0.91 Q2 1 0.8911 0.6082 0.5445 11.00000 0.05 0.47 Q3 1 1.0015 -0.1733 1.1171 11.00000 0.05 0.33 Q4 1 0.8048 0.3245 0.8743 11.00000 0.05 0.26 Q5 1 0.9128 -0.2742 1.1108 11.00000 0.05 0.25 Q6 1 0.7992 0.4239 0.8498 11.00000 0.05 0.23 Q7 1 0.9616 0.2865 0.8962 11.00000 0.05 0.22 Q8 1 0.8833 0.7537 0.7073 11.00000 0.05 0.22 Q9 1 0.7996 0.2181 0.7759 11.00000 0.05 0.22 Q10 1 0.8672 0.0907 0.8708 11.00000 0.05 0.21 Q11 1 0.8014 0.4193 0.9115 11.00000 0.05 0.20 Q12 1 0.7928 0.0240 0.8242 11.00000 0.05 0.20 Q13 1 0.7392 0.4721 0.8639 11.00000 0.05 0.20 Q14 1 0.7578 0.0227 0.6503 11.00000 0.05 0.19 Q15 1 0.9297 0.2951 0.9244 11.00000 0.05 0.19 Q16 1 0.8214 0.0243 0.7244 11.00000 0.05 0.19 Q17 1 0.8560 0.6576 0.8124 11.00000 0.05 0.19 Q18 1 0.8079 0.2833 0.9387 11.00000 0.05 0.19 Q19 1 0.7371 0.3678 0.8507 11.00000 0.05 0.18 Q20 1 0.7619 0.2599 0.8099 11.00000 0.05 0.18