TITL 01src993 in P-1 CELL 0.71073 9.9881 10.8183 10.9540 96.541 91.269 99.439 ZERR 2.00 0.0013 0.0014 0.0018 0.008 0.007 0.007 LATT 1 SFAC C H O SI UNIT 32 72 12 8 SHEL 7 0.84 ACTA TEMP -153 SIZE 0.1 0.1 0.1 FMAP 2 PLAN 20 BOND L.S. 4 WGHT 0.053300 FVAR 0.17398 C1 1 0.088642 0.796884 0.739703 11.00000 0.02668 0.03158 = 0.03889 0.00866 0.00137 0.00160 AFIX 23 H1A 2 0.187847 0.809625 0.728566 11.00000 -1.20000 H1B 2 0.043880 0.760511 0.659091 11.00000 -1.20000 AFIX 0 C2 1 0.048619 0.926069 0.772666 11.00000 0.04510 0.04550 = 0.03878 0.01938 0.01264 0.01408 AFIX 13 H2 2 -0.047673 0.911400 0.798144 11.00000 -1.20000 AFIX 0 C3 1 0.051656 0.996597 0.661629 11.00000 0.07403 0.03967 = 0.05955 0.01445 0.01505 0.01444 AFIX 137 H3A 2 0.144625 1.012055 0.633271 11.00000 -1.50000 H3B 2 0.020766 1.077381 0.683511 11.00000 -1.50000 H3C 2 -0.008447 0.946253 0.595849 11.00000 -1.50000 AFIX 0 C4 1 0.132190 1.004414 0.879312 11.00000 0.07891 0.04167 = 0.05777 0.00230 -0.01805 0.00478 AFIX 137 H4A 2 0.227474 1.021770 0.857399 11.00000 -1.50000 H4B 2 0.124891 0.958090 0.951383 11.00000 -1.50000 H4C 2 0.098456 1.084239 0.898387 11.00000 -1.50000 AFIX 0 C5 1 0.242430 0.356844 0.686335 11.00000 0.03234 0.03912 = 0.02902 0.00732 0.00279 0.00805 AFIX 23 H5A 2 0.330657 0.414785 0.693806 11.00000 -1.20000 H5B 2 0.260953 0.273085 0.703046 11.00000 -1.20000 AFIX 0 C6 1 0.189421 0.344106 0.550370 11.00000 0.04765 0.04579 = 0.03360 0.00425 0.01211 0.00686 AFIX 13 H6 2 0.092608 0.300961 0.545984 11.00000 -1.20000 AFIX 0 C7 1 0.268277 0.263396 0.467515 11.00000 0.06550 0.05781 = 0.03726 0.00066 0.01255 0.01301 AFIX 137 H7A 2 0.232763 0.257008 0.382505 11.00000 -1.50000 H7B 2 0.258778 0.178900 0.493820 11.00000 -1.50000 H7C 2 0.364435 0.301935 0.472481 11.00000 -1.50000 AFIX 0 C8 1 0.192797 0.470690 0.505549 11.00000 0.10293 0.05964 = 0.04173 0.01699 0.01358 0.02700 AFIX 137 H8A 2 0.286952 0.514536 0.507457 11.00000 -1.50000 H8B 2 0.139205 0.520982 0.558848 11.00000 -1.50000 H8C 2 0.154436 0.459137 0.421100 11.00000 -1.50000 AFIX 0 C9 1 0.397382 0.411665 1.147763 11.00000 0.03424 0.04550 = 0.03852 0.01113 0.00695 0.00974 AFIX 23 H9A 2 0.471191 0.464431 1.109052 11.00000 -1.20000 H9B 2 0.404152 0.441539 1.236885 11.00000 -1.20000 AFIX 0 C10 1 0.425076 0.276953 1.131901 11.00000 0.03049 0.03245 = 0.05688 0.01370 0.00509 0.01199 AFIX 13 H10 2 0.344892 0.221158 1.160553 11.00000 -1.20000 AFIX 0 C11 1 0.548649 0.265610 1.209421 11.00000 0.04470 0.06691 = 0.08338 0.02026 0.00478 0.02553 AFIX 137 H11A 2 0.561923 0.177328 1.201473 11.00000 -1.50000 H11B 2 0.535196 0.294174 1.295746 11.00000 -1.50000 H11C 2 0.628914 0.317975 1.181284 11.00000 -1.50000 AFIX 0 C12 1 0.445214 0.230882 0.998491 11.00000 0.06381 0.05537 = 0.07303 0.00141 0.01066 0.01897 AFIX 137 H12A 2 0.364526 0.236827 0.948381 11.00000 -1.50000 H12B 2 0.459309 0.142863 0.991752 11.00000 -1.50000 H12C 2 0.524809 0.283212 0.969215 11.00000 -1.50000 AFIX 0 C13 1 0.262114 0.850699 1.196520 11.00000 0.03691 0.04463 = 0.03427 0.01649 0.00364 0.00713 AFIX 23 H13A 2 0.319912 0.886379 1.132528 11.00000 -1.20000 H13B 2 0.206128 0.914300 1.227065 11.00000 -1.20000 AFIX 0 C14 1 0.356546 0.829588 1.305474 11.00000 0.06324 0.04109 = 0.04244 -0.00406 0.00292 -0.01311 AFIX 13 H14 2 0.397022 0.752566 1.279560 11.00000 -1.20000 AFIX 0 C15 1 0.471416 0.939328 1.332523 11.00000 0.07152 0.09123 = 0.05500 0.00652 -0.00780 -0.00075 AFIX 137 H15A 2 0.435032 1.014833 1.364605 11.00000 -1.50000 H15B 2 0.518508 0.954641 1.256764 11.00000 -1.50000 H15C 2 0.535397 0.919864 1.393786 11.00000 -1.50000 AFIX 0 C16 1 0.275519 0.805556 1.416646 11.00000 0.06419 0.08884 = 0.04113 0.02260 -0.00965 -0.00989 AFIX 137 H16A 2 0.337059 0.800541 1.486172 11.00000 -1.50000 H16B 2 0.212076 0.725794 1.399174 11.00000 -1.50000 H16C 2 0.224511 0.874640 1.437186 11.00000 -1.50000 AFIX 0 O1 3 -0.113171 0.650094 0.859211 11.00000 0.03311 0.03535 = 0.03928 0.01271 0.00663 0.00747 O2 3 0.118750 0.725986 0.982450 11.00000 0.04460 0.03591 = 0.02859 0.01331 0.00142 0.00607 O3 3 0.221189 0.587308 1.130757 11.00000 0.03296 0.02923 = 0.03987 0.00566 0.00047 0.00796 O4 3 0.220686 0.419321 0.937556 11.00000 0.03708 0.04622 = 0.02588 0.01022 0.00210 0.01239 O5 3 -0.004580 0.315600 0.809004 11.00000 0.04086 0.03867 = 0.03456 0.00379 0.00647 0.01289 O6 3 0.103221 0.551065 0.794229 11.00000 0.03637 0.02797 = 0.03519 0.00660 0.01179 0.00865 SI1 4 0.049415 0.679264 0.847336 11.00000 0.03360 0.03398 = 0.02757 0.01123 0.00400 0.00808 SI2 4 0.137272 0.412318 0.808205 11.00000 0.03152 0.03499 = 0.02727 0.00974 0.00262 0.00838 SI3 4 0.234850 0.442383 1.086245 11.00000 0.03292 0.03536 = 0.03060 0.01112 0.00520 0.00897 SI4 4 0.148641 0.709584 1.124949 11.00000 0.03330 0.03573 = 0.03123 0.00862 0.00346 0.01139 HKLF 4 REM 01src993 in P-1 REM R1 = 0.0841 for 1619 Fo > 4sig(Fo) and 0.2189 for all 3921 data REM 243 parameters refined using 0 restraints END WGHT 0.0531 0.0000 REM Highest difference peak 0.445, deepest hole -0.403, 1-sigma level 0.090 Q1 1 -0.0547 1.0278 0.8312 11.00000 0.05 0.44 Q2 1 0.1235 0.8044 0.6370 11.00000 0.05 0.40 Q3 1 0.4823 0.4399 0.9957 11.00000 0.05 0.38 Q4 1 0.0557 0.7622 0.8026 11.00000 0.05 0.38 Q5 1 0.1603 0.3478 0.8707 11.00000 0.05 0.37 Q6 1 0.5697 0.1718 0.9414 11.00000 0.05 0.36 Q7 1 0.2952 0.5405 1.1335 11.00000 0.05 0.35 Q8 1 0.3410 0.4577 1.3559 11.00000 0.05 0.33 Q9 1 0.2430 0.1560 0.7724 11.00000 0.05 0.32 Q10 1 0.0534 0.3526 0.9586 11.00000 0.05 0.32 Q11 1 0.1423 0.8100 1.4174 11.00000 0.05 0.32 Q12 1 -0.1282 0.6616 0.9485 11.00000 0.05 0.32 Q13 1 -0.0426 0.9510 0.8869 11.00000 0.05 0.31 Q14 1 0.0725 0.6819 0.9956 11.00000 0.05 0.31 Q15 1 0.4570 0.4976 1.1748 11.00000 0.05 0.31 Q16 1 0.1215 1.0232 0.7986 11.00000 0.05 0.30 Q17 1 -0.0585 0.3040 0.6781 11.00000 0.05 0.30 Q18 1 0.1967 0.5328 1.2066 11.00000 0.05 0.30 Q19 1 0.3218 0.4670 1.2206 11.00000 0.05 0.30 Q20 1 0.2584 0.2997 1.0684 11.00000 0.05 0.30