TITL 99SOT062 in P-1 CELL 0.71073 10.6612 11.8523 13.5014 76.852 81.352 72.116 ZERR 4.00 0.0021 0.0024 0.0027 0.030 0.030 0.030 LATT 1 SFAC C H N O S UNIT 56 84 12 12 4 L.S. 4 BOND FMAP 2 PLAN 10 OMIT -3 52 OMIT 0 0 1 OMIT 0 -6 1 OMIT -2 1 4 ACTA WGHT 0.100000 EXTI 0.007124 FVAR 0.40112 S1 5 0.262815 0.264328 0.360408 11.00000 0.03717 0.02333 = 0.02184 -0.00253 -0.00601 -0.00333 S2 5 0.585957 0.237107 0.776244 11.00000 0.02129 0.02247 = 0.03847 -0.00097 -0.00136 -0.00363 O1 4 0.049466 0.346021 0.626451 11.00000 0.02576 0.02047 = 0.02916 -0.00754 0.00494 -0.00732 O2 4 0.035537 0.386492 0.820051 11.00000 0.02073 0.03238 = 0.02884 -0.00438 -0.00397 -0.00347 O3 4 -0.187141 0.463745 0.820710 11.00000 0.02065 0.03155 = 0.02325 -0.00907 -0.00094 -0.00484 N1 3 0.329752 0.068361 0.506388 11.00000 0.01916 0.00591 = 0.00642 -0.00054 -0.00206 -0.00128 AFIX 43 H1 2 0.340493 0.035473 0.569388 11.00000 -1.20000 AFIX 0 N2 3 0.296764 0.238335 0.557143 11.00000 0.02744 0.01776 = 0.01776 -0.00186 -0.00150 -0.00277 AFIX 43 H2 2 0.321333 0.190954 0.613580 11.00000 -1.20000 AFIX 0 N3 3 0.347902 0.424363 0.517362 11.00000 0.02977 0.02397 = 0.02411 -0.00447 -0.00099 -0.00730 N4 3 0.383935 0.437151 0.768712 11.00000 0.00650 0.00396 = 0.01784 -0.00154 0.00200 -0.00007 AFIX 43 H4 2 0.301206 0.472662 0.780177 11.00000 -1.20000 AFIX 0 N5 3 0.326142 0.268810 0.809702 11.00000 0.02020 0.01722 = 0.02517 -0.00103 -0.00013 -0.00228 AFIX 43 H5 2 0.246975 0.316577 0.810590 11.00000 -1.20000 AFIX 0 N6 3 0.358237 0.086147 0.756733 11.00000 0.02354 0.02583 = 0.02242 -0.00393 -0.00173 -0.00797 O5 4 0.086803 0.123717 1.064316 11.00000 0.02742 0.03742 = 0.03094 0.00186 -0.00886 -0.00613 O4 4 0.332254 0.150891 1.007315 11.00000 0.02955 0.02144 = 0.01968 -0.00396 0.00097 -0.00843 O6 4 0.146352 0.023842 1.222077 11.00000 0.02286 0.02961 = 0.02362 -0.00207 0.00079 -0.00954 C1 1 0.297103 0.188967 0.477395 11.00000 0.01712 0.02266 = 0.02424 -0.00582 0.00054 -0.00544 C2 1 0.346908 -0.006494 0.431219 11.00000 0.03300 0.02493 = 0.02263 -0.01032 0.00207 -0.00995 AFIX 23 H2A 2 0.427379 -0.005469 0.387061 11.00000 -1.20000 H2B 2 0.272703 0.023234 0.389433 11.00000 -1.20000 AFIX 0 C3 1 0.354763 -0.131988 0.488648 11.00000 0.03709 0.02406 = 0.03238 -0.00827 0.00008 -0.00764 AFIX 137 H3A 2 0.425876 -0.158848 0.532144 11.00000 -1.50000 H3B 2 0.370525 -0.185150 0.441214 11.00000 -1.50000 H3C 2 0.272930 -0.132481 0.529433 11.00000 -1.50000 AFIX 0 C4 1 0.257836 0.365346 0.553577 11.00000 0.02637 0.01978 = 0.01750 -0.00281 -0.00313 -0.00512 C5 1 0.311667 0.543309 0.516610 11.00000 0.03180 0.02619 = 0.02493 -0.00452 0.00031 -0.01317 AFIX 43 H5A 2 0.373256 0.586118 0.490930 11.00000 -1.20000 AFIX 0 C6 1 0.186724 0.605149 0.552345 11.00000 0.03510 0.01819 = 0.02563 -0.00464 -0.00548 -0.00519 AFIX 43 H6 2 0.165165 0.687859 0.550095 11.00000 -1.20000 AFIX 0 C7 1 0.094245 0.542888 0.591417 11.00000 0.02752 0.02383 = 0.02221 -0.00424 -0.00103 -0.00486 AFIX 43 H7 2 0.010134 0.582335 0.617008 11.00000 -1.20000 AFIX 0 C8 1 0.129948 0.420366 0.591506 11.00000 0.02471 0.02126 = 0.01738 -0.00237 -0.00285 -0.00693 C9 1 -0.076720 0.396897 0.675047 11.00000 0.01957 0.02456 = 0.02771 -0.00698 0.00254 -0.00611 AFIX 23 H9A 2 -0.132295 0.344307 0.679796 11.00000 -1.20000 H9B 2 -0.118399 0.474422 0.633963 11.00000 -1.20000 AFIX 0 C10 1 -0.066241 0.413810 0.780263 11.00000 0.01942 0.01849 = 0.02483 -0.00226 -0.00052 -0.00523 C11 1 -0.206633 0.500774 0.921252 11.00000 0.02607 0.04219 = 0.02252 -0.01100 -0.00241 -0.00626 C12 1 -0.170798 0.388213 1.003722 11.00000 0.04058 0.05416 = 0.02670 -0.00125 -0.00133 -0.02081 AFIX 137 H12A 2 -0.221493 0.335170 0.999932 11.00000 -1.50000 H12B 2 -0.190039 0.410658 1.069535 11.00000 -1.50000 H12C 2 -0.078203 0.347632 0.993851 11.00000 -1.50000 AFIX 0 C13 1 -0.352758 0.565091 0.930383 11.00000 0.02638 0.07532 = 0.03517 -0.02773 0.00199 -0.00198 AFIX 137 H13A 2 -0.374115 0.628702 0.871897 11.00000 -1.50000 H13B 2 -0.374846 0.598753 0.991181 11.00000 -1.50000 H13C 2 -0.402239 0.508717 0.933878 11.00000 -1.50000 AFIX 0 C14 1 -0.127502 0.588233 0.917316 11.00000 0.03538 0.03289 = 0.03476 -0.01256 -0.00923 -0.00223 AFIX 137 H14A 2 -0.034984 0.545542 0.916183 11.00000 -1.50000 H14B 2 -0.153705 0.624996 0.976443 11.00000 -1.50000 H14C 2 -0.143591 0.649674 0.856824 11.00000 -1.50000 AFIX 0 C15 1 0.428061 0.316702 0.785145 11.00000 0.02679 0.02206 = 0.01661 -0.00326 -0.00224 -0.00796 C16 1 0.477465 0.507456 0.731216 11.00000 0.02992 0.02379 = 0.03036 -0.00367 0.00069 -0.01445 AFIX 23 H16A 2 0.509922 0.500970 0.661067 11.00000 -1.20000 H16B 2 0.552281 0.477837 0.772380 11.00000 -1.20000 AFIX 0 C17 1 0.406655 0.635926 0.737784 11.00000 0.03630 0.02441 = 0.03833 -0.00398 -0.00449 -0.01181 AFIX 137 H17A 2 0.331350 0.663525 0.698442 11.00000 -1.50000 H17B 2 0.465383 0.685115 0.711355 11.00000 -1.50000 H17C 2 0.377726 0.641699 0.807775 11.00000 -1.50000 AFIX 0 C18 1 0.344031 0.142244 0.834283 11.00000 0.01619 0.01979 = 0.02233 -0.00295 0.00002 -0.00462 C19 1 0.374237 -0.032824 0.777094 11.00000 0.02496 0.02530 = 0.02773 -0.00847 0.00022 -0.00918 AFIX 43 H19 2 0.385696 -0.072788 0.723126 11.00000 -1.20000 AFIX 0 C20 1 0.374309 -0.098571 0.875987 11.00000 0.02559 0.01851 = 0.03300 -0.00320 -0.00226 -0.00653 AFIX 43 H20 2 0.385289 -0.181314 0.887771 11.00000 -1.20000 AFIX 0 C21 1 0.358064 -0.041016 0.956865 11.00000 0.02285 0.02266 = 0.02436 0.00035 -0.00178 -0.00787 AFIX 43 H21 2 0.356829 -0.083846 1.023729 11.00000 -1.20000 AFIX 0 C22 1 0.343552 0.082498 0.936379 11.00000 0.01724 0.02160 = 0.02362 -0.00451 -0.00057 -0.00521 C23 1 0.304303 0.097357 1.110724 11.00000 0.02413 0.02357 = 0.01893 -0.00301 -0.00173 -0.00566 AFIX 23 H23A 2 0.313363 0.147216 1.155586 11.00000 -1.20000 H23B 2 0.367341 0.018421 1.127318 11.00000 -1.20000 AFIX 0 C24 1 0.164827 0.084480 1.127549 11.00000 0.02522 0.01991 = 0.02411 -0.00484 -0.00150 -0.00344 C25 1 0.017906 -0.002816 1.257850 11.00000 0.02134 0.03395 = 0.03350 -0.00618 0.00285 -0.01246 C26 1 -0.007078 -0.079091 1.191179 11.00000 0.03426 0.03934 = 0.03973 -0.00784 -0.00319 -0.01668 AFIX 137 H26A 2 -0.035855 -0.028844 1.127526 11.00000 -1.50000 H26B 2 -0.074320 -0.116222 1.225234 11.00000 -1.50000 H26C 2 0.073088 -0.140608 1.178469 11.00000 -1.50000 AFIX 0 C27 1 -0.090122 0.115743 1.260281 11.00000 0.02667 0.04840 = 0.05464 -0.02106 0.00805 -0.00941 AFIX 137 H27A 2 -0.061665 0.165288 1.294285 11.00000 -1.50000 H27B 2 -0.169345 0.099466 1.296376 11.00000 -1.50000 H27C 2 -0.107477 0.157237 1.191714 11.00000 -1.50000 AFIX 0 C28 1 0.042492 -0.075843 1.365065 11.00000 0.04586 0.06095 = 0.02912 -0.00152 0.00297 -0.02962 AFIX 137 H28A 2 0.121840 -0.141466 1.362291 11.00000 -1.50000 H28B 2 -0.030982 -0.107359 1.392884 11.00000 -1.50000 H28C 2 0.052119 -0.024749 1.407621 11.00000 -1.50000 AFIX 0 HKLF 4 REM 99SOT062 in P-1 REM R1 = 0.0522 for 4949 Fo > 4sig(Fo) and 0.0681 for all 6191 data REM 388 parameters refined using 0 restraints END WGHT 0.0854 0.8272 REM Highest difference peak 0.658, deepest hole -0.915, 1-sigma level 0.103 Q1 1 0.4206 0.4195 0.7801 11.00000 0.05 0.65 Q2 1 -0.0404 0.0584 1.2661 11.00000 0.05 0.31 Q3 1 0.0420 -0.0361 1.2898 11.00000 0.05 0.31 Q4 1 0.6141 0.3371 0.7223 11.00000 0.05 0.29 Q5 1 0.2277 0.5798 0.5611 11.00000 0.05 0.28 Q6 1 0.5018 0.5053 0.6014 11.00000 0.05 0.26 Q7 1 0.5377 0.3565 0.7631 11.00000 0.05 0.25 Q8 1 0.3229 0.6795 0.7988 11.00000 0.05 0.25 Q9 1 -0.0974 0.1000 1.3507 11.00000 0.05 0.24 Q10 1 0.5256 0.4403 0.8217 11.00000 0.05 0.24