TITL 01SRC963 in P-1 CELL 0.71073 14.3683 18.0913 18.3397 106.259 109.920 101.908 ZERR 2 0.0003 0.0004 0.0004 0.001 0.001 0.001 LATT 1 SFAC C H O SI UNIT 128 240 56 16 SHEL 7 0.84 SIZE 0.2 0.2 0.2 OMIT -1 2 4 OMIT -7 10 7 OMIT -2 1 1 TEMP -153 FMAP 2 PLAN 25 ACTA L.S. 4 WGHT 0.048900 EXTI 0.001171 FVAR 0.13696 C1 1 0.168003 0.024597 0.335290 11.00000 0.01433 0.02135 = 0.01870 0.00862 0.00956 0.00730 AFIX 23 H1A 2 0.198545 -0.019879 0.331724 11.00000 -1.20000 H1B 2 0.117210 0.013713 0.277912 11.00000 -1.20000 AFIX 0 C2 1 0.255833 0.105282 0.366453 11.00000 0.02033 0.01918 = 0.02177 0.00710 0.01254 0.00674 AFIX 23 H2A 2 0.303639 0.117294 0.425104 11.00000 -1.20000 H2B 2 0.223961 0.148919 0.367466 11.00000 -1.20000 AFIX 0 C3 1 0.322581 0.111077 0.317017 11.00000 0.01692 0.01744 = 0.02481 0.00983 0.01170 0.00730 C4 1 0.255157 0.099885 0.227724 11.00000 0.03144 0.03695 = 0.03510 0.02081 0.02294 0.01812 AFIX 137 H4A 2 0.219956 0.140907 0.228950 11.00000 -1.50000 H4B 2 0.202354 0.045098 0.198571 11.00000 -1.50000 H4C 2 0.299720 0.106439 0.198120 11.00000 -1.50000 AFIX 0 C5 1 0.406734 0.195663 0.362403 11.00000 0.02368 0.02266 = 0.04550 0.01293 0.02255 0.00774 AFIX 137 H5A 2 0.373106 0.237580 0.367968 11.00000 -1.50000 H5B 2 0.447588 0.202857 0.330122 11.00000 -1.50000 H5C 2 0.453492 0.200814 0.418232 11.00000 -1.50000 AFIX 0 C6 1 0.376715 0.044950 0.318581 11.00000 0.01881 0.02149 = 0.02858 0.01005 0.01645 0.00699 AFIX 23 H6A 2 0.408746 0.047916 0.376876 11.00000 -1.20000 H6B 2 0.322659 -0.009730 0.283975 11.00000 -1.20000 AFIX 0 C7 1 0.459878 0.054222 0.286684 11.00000 0.02602 0.01846 = 0.03151 0.01209 0.01934 0.00923 C8 1 0.494196 0.035759 0.167427 11.00000 0.03458 0.04171 = 0.04429 0.00425 0.03217 0.00143 AFIX 137 H8A 2 0.525655 0.094550 0.183043 11.00000 -1.50000 H8B 2 0.458120 0.008689 0.106190 11.00000 -1.50000 H8C 2 0.549411 0.013296 0.189013 11.00000 -1.50000 AFIX 0 C9 1 -0.074233 -0.240771 0.294295 11.00000 0.01424 0.02190 = 0.02193 0.00449 0.00774 0.00670 AFIX 23 H9A 2 -0.134828 -0.284233 0.287473 11.00000 -1.20000 H9B 2 -0.092646 -0.232409 0.240744 11.00000 -1.20000 AFIX 0 C10 1 0.019840 -0.270444 0.310228 11.00000 0.02397 0.02750 = 0.03155 0.00868 0.00844 0.01151 AFIX 23 H10A 2 0.019297 -0.300671 0.347583 11.00000 -1.20000 H10B 2 0.084469 -0.221941 0.341011 11.00000 -1.20000 AFIX 0 C11 1 0.026974 -0.325765 0.232451 11.00000 0.02010 0.02195 = 0.03166 0.00134 0.01784 0.00606 C12 1 -0.069818 -0.402747 0.184113 11.00000 0.03827 0.02991 = 0.04487 0.00449 0.02326 0.00895 AFIX 137 H12A 2 -0.060637 -0.440483 0.139114 11.00000 -1.50000 H12B 2 -0.132018 -0.388066 0.159853 11.00000 -1.50000 H12C 2 -0.078954 -0.429127 0.222330 11.00000 -1.50000 AFIX 0 C13 1 0.125166 -0.349104 0.265538 11.00000 0.04632 0.03458 = 0.04350 0.01365 0.02216 0.02212 AFIX 137 H13A 2 0.118732 -0.377383 0.302920 11.00000 -1.50000 H13B 2 0.187250 -0.299613 0.296554 11.00000 -1.50000 H13C 2 0.132382 -0.385258 0.218322 11.00000 -1.50000 AFIX 0 C14 1 0.039632 -0.276915 0.178278 11.00000 0.04773 0.02992 = 0.03816 0.01084 0.01937 0.01004 AFIX 23 H14A 2 -0.030295 -0.275734 0.145063 11.00000 -1.20000 H14B 2 0.084530 -0.219895 0.215936 11.00000 -1.20000 AFIX 0 C15 1 0.085366 -0.307923 0.120188 11.00000 0.02296 0.05088 = 0.03629 0.01727 0.01256 -0.00047 C16 1 0.060857 -0.410377 -0.005159 11.00000 0.04401 0.05992 = 0.05149 0.02028 0.03187 0.01908 AFIX 137 H16A 2 0.080308 -0.370335 -0.028601 11.00000 -1.50000 H16B 2 0.007165 -0.460442 -0.050557 11.00000 -1.50000 H16C 2 0.122993 -0.422962 0.023885 11.00000 -1.50000 AFIX 0 C17 1 -0.108223 0.178659 0.390960 11.00000 0.01669 0.01378 = 0.01799 0.00618 0.00615 0.00410 AFIX 23 H17A 2 -0.048139 0.224819 0.401364 11.00000 -1.20000 H17B 2 -0.151172 0.151681 0.329609 11.00000 -1.20000 AFIX 0 C18 1 -0.175082 0.211702 0.433116 11.00000 0.01431 0.02397 = 0.01753 0.00931 0.00619 0.00774 AFIX 23 H18A 2 -0.134778 0.230536 0.494558 11.00000 -1.20000 H18B 2 -0.238904 0.165650 0.416510 11.00000 -1.20000 AFIX 0 C19 1 -0.210121 0.281942 0.414322 11.00000 0.01467 0.01800 = 0.02212 0.00702 0.00796 0.00733 C20 1 -0.283301 0.298792 0.456196 11.00000 0.02723 0.04056 = 0.03744 0.01574 0.01931 0.02184 AFIX 137 H20A 2 -0.245780 0.314062 0.516794 11.00000 -1.50000 H20B 2 -0.344634 0.249545 0.433166 11.00000 -1.50000 H20C 2 -0.306374 0.343563 0.445457 11.00000 -1.50000 AFIX 0 C21 1 -0.115994 0.358978 0.448500 11.00000 0.02309 0.02092 = 0.03791 0.00675 0.00771 0.01266 AFIX 137 H21A 2 -0.070958 0.348853 0.419640 11.00000 -1.50000 H21B 2 -0.075955 0.374020 0.508769 11.00000 -1.50000 H21C 2 -0.140502 0.403627 0.439081 11.00000 -1.50000 AFIX 0 C22 1 -0.270010 0.252540 0.318666 11.00000 0.02031 0.02290 = 0.02634 0.01270 0.00699 0.01162 AFIX 23 H22A 2 -0.219538 0.247417 0.293471 11.00000 -1.20000 H22B 2 -0.321773 0.197401 0.297668 11.00000 -1.20000 AFIX 0 C23 1 -0.326877 0.306887 0.288721 11.00000 0.02668 0.02885 = 0.03045 0.01638 0.01028 0.01386 C24 1 -0.492082 0.316930 0.217978 11.00000 0.02717 0.05696 = 0.05409 0.02958 0.01188 0.02894 AFIX 137 H24A 2 -0.484804 0.362957 0.265542 11.00000 -1.50000 H24B 2 -0.566152 0.282631 0.185794 11.00000 -1.50000 H24C 2 -0.466761 0.337672 0.181817 11.00000 -1.50000 AFIX 0 C25 1 0.352803 0.097976 0.654355 11.00000 0.01323 0.01815 = 0.01692 0.00508 0.00563 0.00766 AFIX 23 H25A 2 0.369315 0.106679 0.713750 11.00000 -1.20000 H25B 2 0.380234 0.054995 0.632509 11.00000 -1.20000 AFIX 0 C26 1 0.408550 0.177299 0.649980 11.00000 0.01295 0.01952 = 0.02825 0.00756 0.00836 0.00788 AFIX 23 H26A 2 0.374463 0.217689 0.665394 11.00000 -1.20000 H26B 2 0.396879 0.166296 0.590992 11.00000 -1.20000 AFIX 0 C27 1 0.528070 0.216938 0.705700 11.00000 0.01064 0.01852 = 0.02660 0.00170 0.00678 0.00297 C28 1 0.547919 0.248105 0.797360 11.00000 0.02045 0.06148 = 0.02828 -0.01383 0.00730 0.00831 AFIX 137 H28A 2 0.522606 0.202052 0.811786 11.00000 -1.50000 H28B 2 0.510560 0.286797 0.807099 11.00000 -1.50000 H28C 2 0.623413 0.275601 0.832407 11.00000 -1.50000 AFIX 0 C29 1 0.570541 0.289244 0.684441 11.00000 0.01954 0.02224 = 0.08211 0.01281 0.02034 0.00664 AFIX 137 H29A 2 0.535466 0.329351 0.695602 11.00000 -1.50000 H29B 2 0.556926 0.269709 0.625046 11.00000 -1.50000 H29C 2 0.646361 0.314858 0.719094 11.00000 -1.50000 AFIX 0 C30 1 0.588238 0.157235 0.693269 11.00000 0.01051 0.02423 = 0.02016 0.00511 0.00469 0.00435 AFIX 23 H30A 2 0.662512 0.184925 0.734618 11.00000 -1.20000 H30B 2 0.559182 0.110256 0.705904 11.00000 -1.20000 AFIX 0 C31 1 0.585496 0.125143 0.607654 11.00000 0.01859 0.02709 = 0.03020 0.00895 0.01216 0.00812 C32 1 0.682883 0.090202 0.531294 11.00000 0.03069 0.05032 = 0.02979 0.00549 0.02145 0.00870 AFIX 137 H32A 2 0.640216 0.032145 0.504264 11.00000 -1.50000 H32B 2 0.755514 0.096109 0.539582 11.00000 -1.50000 H32C 2 0.654570 0.118924 0.495595 11.00000 -1.50000 AFIX 0 C33 1 0.293479 0.235023 -0.114827 11.00000 0.01648 0.01848 = 0.01906 0.00597 0.00394 0.00405 AFIX 23 H33A 2 0.218773 0.230696 -0.140435 11.00000 -1.20000 H33B 2 0.309528 0.202738 -0.159432 11.00000 -1.20000 AFIX 0 C34 1 0.310141 0.198694 -0.046927 11.00000 0.01483 0.01767 = 0.01924 0.00917 0.00429 0.00168 AFIX 23 H34A 2 0.285960 0.227434 -0.006305 11.00000 -1.20000 H34B 2 0.386524 0.210730 -0.016328 11.00000 -1.20000 AFIX 0 C35 1 0.254997 0.106109 -0.076843 11.00000 0.02248 0.01554 = 0.02549 0.00821 0.01100 0.00472 C36 1 0.300301 0.058809 -0.131160 11.00000 0.03970 0.02508 = 0.04980 0.01726 0.02846 0.01684 AFIX 137 H36A 2 0.267325 0.000042 -0.147704 11.00000 -1.50000 H36B 2 0.376295 0.074295 -0.099118 11.00000 -1.50000 H36C 2 0.286290 0.071804 -0.181436 11.00000 -1.50000 AFIX 0 C37 1 0.275406 0.084663 0.001103 11.00000 0.03247 0.03007 = 0.03872 0.02454 0.01189 0.00697 AFIX 137 H37A 2 0.244687 0.113739 0.035119 11.00000 -1.50000 H37B 2 0.351272 0.100896 0.034247 11.00000 -1.50000 H37C 2 0.243301 0.025649 -0.016247 11.00000 -1.50000 AFIX 0 C38 1 0.135463 0.078618 -0.129826 11.00000 0.02566 0.01860 = 0.02790 0.00828 0.01264 0.00234 AFIX 23 H38A 2 0.123086 0.092856 -0.179862 11.00000 -1.20000 H38B 2 0.106241 0.018416 -0.149684 11.00000 -1.20000 AFIX 0 C39 1 0.077163 0.115638 -0.084376 11.00000 0.02148 0.02646 = 0.03724 0.01098 0.01372 0.00343 C40 1 -0.043896 0.090783 -0.026437 11.00000 0.07366 0.05546 = 0.10637 -0.00018 0.07937 -0.00216 AFIX 137 H40A 2 0.005725 0.127152 0.031131 11.00000 -1.50000 H40B 2 -0.092952 0.044970 -0.025434 11.00000 -1.50000 H40C 2 -0.083110 0.121130 -0.053825 11.00000 -1.50000 AFIX 0 C41 1 0.689333 0.555976 0.274077 11.00000 0.01703 0.01511 = 0.01373 0.00632 0.00547 0.00544 AFIX 23 H41A 2 0.664296 0.505403 0.282935 11.00000 -1.20000 H41B 2 0.763201 0.564485 0.282661 11.00000 -1.20000 AFIX 0 C42 1 0.687672 0.627349 0.341480 11.00000 0.01496 0.01545 = 0.01786 0.00646 0.00639 0.00436 AFIX 23 H42A 2 0.613775 0.624739 0.326953 11.00000 -1.20000 H42B 2 0.725316 0.678878 0.339904 11.00000 -1.20000 AFIX 0 C43 1 0.736416 0.631019 0.431577 11.00000 0.01719 0.02025 = 0.01284 0.00365 0.00475 0.00319 C44 1 0.848216 0.628077 0.455355 11.00000 0.01769 0.04113 = 0.01819 0.00760 0.00346 0.00680 AFIX 137 H44A 2 0.880119 0.635553 0.514560 11.00000 -1.50000 H44B 2 0.890130 0.671752 0.446273 11.00000 -1.50000 H44C 2 0.845955 0.575044 0.420451 11.00000 -1.50000 AFIX 0 C45 1 0.740877 0.711750 0.490939 11.00000 0.02672 0.02380 = 0.01829 -0.00064 0.00738 0.00239 AFIX 137 H45A 2 0.764266 0.712504 0.548050 11.00000 -1.50000 H45B 2 0.670885 0.717009 0.472706 11.00000 -1.50000 H45C 2 0.790336 0.757389 0.490045 11.00000 -1.50000 AFIX 0 C46 1 0.673463 0.559092 0.443386 11.00000 0.02171 0.02202 = 0.01574 0.00837 0.00709 0.00683 AFIX 23 H46A 2 0.670376 0.507298 0.404224 11.00000 -1.20000 H46B 2 0.710730 0.562313 0.501203 11.00000 -1.20000 AFIX 0 C47 1 0.563783 0.557677 0.428515 11.00000 0.02445 0.02287 = 0.02425 0.01168 0.01166 0.00136 C48 1 0.454379 0.596007 0.492539 11.00000 0.02357 0.03514 = 0.05294 0.01861 0.02159 0.01070 AFIX 137 H48A 2 0.436157 0.631718 0.462495 11.00000 -1.50000 H48B 2 0.455931 0.618166 0.548366 11.00000 -1.50000 H48C 2 0.401776 0.541201 0.461129 11.00000 -1.50000 AFIX 0 C49 1 0.724782 0.542094 -0.119290 11.00000 0.01437 0.01965 = 0.02293 0.01046 0.00920 0.00703 AFIX 23 H49A 2 0.796609 0.570173 -0.073695 11.00000 -1.20000 H49B 2 0.723421 0.489204 -0.155187 11.00000 -1.20000 AFIX 0 C50 1 0.701860 0.594060 -0.171906 11.00000 0.01885 0.01937 = 0.02390 0.01158 0.01316 0.00783 AFIX 23 H50A 2 0.698995 0.645284 -0.136433 11.00000 -1.20000 H50B 2 0.631068 0.564345 -0.218609 11.00000 -1.20000 AFIX 0 C51 1 0.779163 0.617127 -0.209637 11.00000 0.01650 0.02457 = 0.02203 0.01195 0.00882 0.00642 C52 1 0.731338 0.657933 -0.268925 11.00000 0.04267 0.04843 = 0.05340 0.03756 0.03065 0.02048 AFIX 137 H52A 2 0.718606 0.705499 -0.237832 11.00000 -1.50000 H52B 2 0.664779 0.618863 -0.314678 11.00000 -1.50000 H52C 2 0.780051 0.675531 -0.292172 11.00000 -1.50000 AFIX 0 C53 1 0.885033 0.675875 -0.140150 11.00000 0.02954 0.03231 = 0.03375 0.00719 0.01905 -0.00344 AFIX 137 H53A 2 0.876244 0.726285 -0.110465 11.00000 -1.50000 H53B 2 0.934177 0.688676 -0.164624 11.00000 -1.50000 H53C 2 0.912781 0.650453 -0.100661 11.00000 -1.50000 AFIX 0 C54 1 0.791805 0.538276 -0.259182 11.00000 0.02414 0.03389 = 0.02747 0.01172 0.01787 0.00718 AFIX 23 H54A 2 0.822586 0.513001 -0.219682 11.00000 -1.20000 H54B 2 0.721245 0.499365 -0.300401 11.00000 -1.20000 AFIX 0 C55 1 0.859033 0.550334 -0.304940 11.00000 0.02703 0.04102 = 0.02839 0.01085 0.01652 0.00954 C56 1 1.024427 0.560258 -0.305806 11.00000 0.03059 0.03757 = 0.05222 0.01240 0.03349 0.00934 AFIX 137 H56A 2 0.992972 0.515394 -0.360823 11.00000 -1.50000 H56B 2 1.093042 0.558839 -0.271950 11.00000 -1.50000 H56C 2 1.033345 0.612499 -0.313122 11.00000 -1.50000 AFIX 0 C57 1 0.699823 0.337878 0.035203 11.00000 0.01431 0.01709 = 0.01837 0.00765 0.00624 0.00477 AFIX 23 H57A 2 0.714233 0.318087 -0.014552 11.00000 -1.20000 H57B 2 0.768053 0.370620 0.084109 11.00000 -1.20000 AFIX 0 C58 1 0.647835 0.263968 0.050144 11.00000 0.01804 0.01796 = 0.02253 0.00886 0.00880 0.00850 AFIX 23 H58A 2 0.576124 0.235653 0.004423 11.00000 -1.20000 H58B 2 0.640426 0.284526 0.103181 11.00000 -1.20000 AFIX 0 C59 1 0.703958 0.200320 0.055138 11.00000 0.01378 0.01683 = 0.02582 0.01072 0.00865 0.00717 C60 1 0.711806 0.162885 -0.027460 11.00000 0.02798 0.02182 = 0.02753 0.01038 0.01045 0.01336 AFIX 137 H60A 2 0.760238 0.204351 -0.034343 11.00000 -1.50000 H60B 2 0.642212 0.143249 -0.074246 11.00000 -1.50000 H60C 2 0.737996 0.117068 -0.026713 11.00000 -1.50000 AFIX 0 C61 1 0.637299 0.134251 0.071137 11.00000 0.02008 0.02194 = 0.03200 0.01222 0.00824 0.00712 AFIX 137 H61A 2 0.668057 0.090723 0.071631 11.00000 -1.50000 H61B 2 0.565652 0.111454 0.026583 11.00000 -1.50000 H61C 2 0.635552 0.158318 0.125429 11.00000 -1.50000 AFIX 0 C62 1 0.812638 0.242961 0.128843 11.00000 0.02024 0.01724 = 0.02644 0.00935 0.00931 0.00918 AFIX 23 H62A 2 0.854656 0.283116 0.115136 11.00000 -1.20000 H62B 2 0.803773 0.274047 0.178377 11.00000 -1.20000 AFIX 0 C63 1 0.875296 0.189678 0.153494 11.00000 0.01444 0.02421 = 0.02658 0.01366 0.00902 0.00630 C64 1 1.023500 0.187721 0.259417 11.00000 0.02509 0.04170 = 0.03647 0.02599 0.01000 0.02125 AFIX 137 H64A 2 0.985394 0.138221 0.262957 11.00000 -1.50000 H64B 2 1.079774 0.223536 0.314775 11.00000 -1.50000 H64C 2 1.053889 0.172738 0.219338 11.00000 -1.50000 AFIX 0 O1 3 0.026404 -0.072147 0.372920 11.00000 0.01814 0.01792 = 0.02459 0.00858 0.01297 0.00563 O2 3 -0.005467 -0.149483 0.468150 11.00000 0.01982 0.02090 = 0.01750 0.00711 0.00780 0.01029 O3 3 0.019796 0.076485 0.391475 11.00000 0.01547 0.02181 = 0.01920 0.01028 0.00956 0.00989 O4 3 0.178988 0.055397 0.498699 11.00000 0.01306 0.02411 = 0.01612 0.00745 0.00612 0.00734 O5 3 0.156024 -0.025954 0.593202 11.00000 0.01344 0.02072 = 0.03092 0.01367 0.01019 0.00652 O6 3 0.164292 0.128149 0.638552 11.00000 0.01055 0.02044 = 0.01703 0.00339 0.00498 0.00669 O7 3 0.552918 0.087185 0.329929 11.00000 0.02030 0.05282 = 0.03733 0.01744 0.01566 0.01285 O8 3 0.419871 0.022160 0.202733 11.00000 0.02522 0.03231 = 0.03011 -0.00087 0.01865 0.00021 O9 3 0.171621 -0.276203 0.127479 11.00000 0.04043 0.08612 = 0.04679 0.00870 0.02352 -0.00387 O10 3 0.019765 -0.377073 0.053459 11.00000 0.04370 0.03747 = 0.04001 0.00419 0.02371 0.01134 O11 3 -0.285705 0.375892 0.297202 11.00000 0.03386 0.03791 = 0.07833 0.03618 0.00271 0.01333 O12 3 -0.430774 0.268927 0.248699 11.00000 0.01852 0.03422 = 0.04274 0.01881 0.00547 0.01312 O13 3 0.509362 0.100703 0.542570 11.00000 0.02122 0.09776 = 0.02029 -0.00075 0.00333 0.01652 O14 3 0.680450 0.124726 0.611518 11.00000 0.02007 0.03032 = 0.02313 0.00639 0.01308 0.00881 O15 3 0.498071 0.348295 -0.039880 11.00000 0.01326 0.01616 = 0.02078 0.00561 0.00492 0.00611 O16 3 0.628151 0.462209 0.106843 11.00000 0.02401 0.01815 = 0.01420 0.00542 0.00785 0.00921 O17 3 0.487737 0.518838 0.143600 11.00000 0.01534 0.02050 = 0.01705 0.00790 0.00740 0.00472 O18 3 0.650474 0.619120 0.144743 11.00000 0.01383 0.01747 = 0.01713 0.00928 0.00411 0.00274 O19 3 0.660978 0.460186 -0.026411 11.00000 0.01932 0.02065 = 0.02143 0.01188 0.00911 0.00778 O20 3 0.643326 0.606323 -0.004452 11.00000 0.02042 0.01563 = 0.02007 0.00595 0.01233 0.00546 O21 3 0.085358 0.186526 -0.060375 11.00000 0.05338 0.03153 = 0.08110 0.02459 0.04504 0.02145 O22 3 0.013416 0.059787 -0.072679 11.00000 0.04826 0.03214 = 0.06674 0.00543 0.04366 -0.00145 O23 3 0.489745 0.529925 0.362022 11.00000 0.01990 0.07429 = 0.02217 0.01313 0.00319 -0.00238 O24 3 0.556324 0.591495 0.500820 11.00000 0.01940 0.03357 = 0.02889 0.00683 0.01111 0.00882 O25 3 0.831979 0.557481 -0.370850 11.00000 0.04676 0.17242 = 0.03652 0.05966 0.02950 0.05217 O26 3 0.956268 0.551445 -0.263683 11.00000 0.02828 0.03574 = 0.03830 0.01785 0.02322 0.01598 O27 3 0.863556 0.121408 0.111216 11.00000 0.03696 0.02402 = 0.04094 0.00945 0.00676 0.01888 O28 3 0.951755 0.230080 0.231611 11.00000 0.01768 0.02832 = 0.02944 0.01611 0.00682 0.01129 SI1 4 0.096759 0.021490 0.401192 11.00000 0.01167 0.01677 = 0.01624 0.00719 0.00745 0.00521 SI2 4 -0.054649 -0.146294 0.376419 11.00000 0.01061 0.01569 = 0.01453 0.00499 0.00501 0.00542 SI3 4 -0.058673 0.105455 0.430447 11.00000 0.01255 0.01614 = 0.01699 0.00779 0.00709 0.00603 SI4 4 0.210175 0.062440 0.594644 11.00000 0.01001 0.01594 = 0.01589 0.00555 0.00558 0.00534 SI5 4 0.620243 0.403964 0.018812 11.00000 0.01477 0.01463 = 0.01508 0.00705 0.00638 0.00596 SI6 4 0.376079 0.342370 -0.073208 11.00000 0.01333 0.01325 = 0.01637 0.00663 0.00643 0.00498 SI7 4 0.611717 0.539283 0.165128 11.00000 0.01581 0.01431 = 0.01391 0.00588 0.00633 0.00580 SI8 4 0.632826 0.522012 -0.072839 11.00000 0.01349 0.01604 = 0.01656 0.00773 0.00723 0.00574 HKLF 4 REM 01SRC963 in P-1 REM R1 = 0.0495 for 8566 Fo > 4sig(Fo) and 0.0996 for all 13466 data REM 926 parameters refined using 0 restraints END WGHT 0.0471 0.0000 REM Highest difference peak 0.541, deepest hole -0.335, 1-sigma level 0.065 Q1 1 0.1564 -0.3970 0.1320 11.00000 0.05 0.54 Q2 1 0.0054 -0.2341 0.2569 11.00000 0.05 0.48 Q3 1 -0.0828 -0.3639 0.1366 11.00000 0.05 0.43 Q4 1 0.1056 -0.3681 0.1135 11.00000 0.05 0.37 Q5 1 0.6570 0.3664 0.0305 11.00000 0.05 0.35 Q6 1 0.0657 -0.3498 0.0286 11.00000 0.05 0.35 Q7 1 0.5423 0.1513 0.5495 11.00000 0.05 0.31 Q8 1 0.8149 0.5338 -0.3782 11.00000 0.05 0.27 Q9 1 0.1393 0.0296 0.3654 11.00000 0.05 0.26 Q10 1 0.1040 -0.0333 0.5783 11.00000 0.05 0.26 Q11 1 0.1026 -0.2876 0.1773 11.00000 0.05 0.26 Q12 1 -0.0117 -0.1389 0.4981 11.00000 0.05 0.26 Q13 1 0.0787 -0.4285 0.2630 11.00000 0.05 0.25 Q14 1 0.7583 0.7033 -0.2148 11.00000 0.05 0.25 Q15 1 0.6465 0.3220 0.7575 11.00000 0.05 0.25 Q16 1 0.3152 -0.0216 -0.0025 11.00000 0.05 0.25 Q17 1 0.3241 0.2710 -0.0599 11.00000 0.05 0.25 Q18 1 0.7571 0.5567 -0.4174 11.00000 0.05 0.24 Q19 1 0.0618 0.0666 0.4020 11.00000 0.05 0.24 Q20 1 -0.3176 0.3758 0.3313 11.00000 0.05 0.24 Q21 1 0.4637 0.1336 0.8456 11.00000 0.05 0.24 Q22 1 0.1148 -0.1162 0.2445 11.00000 0.05 0.24 Q23 1 0.5395 0.3501 -0.0135 11.00000 0.05 0.24 Q24 1 0.6991 0.5529 -0.1702 11.00000 0.05 0.24 Q25 1 -0.1399 -0.2722 0.2505 11.00000 0.05 0.23