TITL 2005slh0413 in P2(1)/c CELL 0.71073 10.7073 16.3214 19.5513 90.000 91.799 90.000 ZERR 4.00 0.0004 0.0004 0.0006 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O P S CD UNIT 116 136 8 16 8 16 4 MERG 2 OMIT -3.00 55.00 OMIT 1 4 0 OMIT 0 0 4 OMIT 1 2 1 OMIT 1 3 0 OMIT -1 1 3 OMIT -5 10 5 OMIT 2 0 0 OMIT 1 2 2 OMIT -1 2 1 FMAP 2 PLAN 5 SIZE 0.2 0.2 0.07 ACTA BOND $H L.S. 6 TEMP -153.00 WGHT 0.029400 1.968900 EXTI 0.000960 FVAR 0.35859 C1 1 0.005919 0.620769 -0.033438 11.00000 0.03483 0.06148 = 0.03654 -0.00924 -0.00976 -0.01359 AFIX 137 H1A 2 -0.003973 0.565839 -0.014103 11.00000 -1.50000 H1B 2 -0.003738 0.618024 -0.083396 11.00000 -1.50000 H1C 2 -0.057786 0.657320 -0.015416 11.00000 -1.50000 AFIX 0 C2 1 0.313501 0.717205 0.053849 11.00000 0.01876 0.02007 = 0.02692 -0.00082 0.00311 0.00365 C3 1 0.396479 0.723993 0.109403 11.00000 0.02686 0.03169 = 0.03318 0.00370 -0.00143 -0.00061 AFIX 43 H3 2 0.375583 0.700411 0.151970 11.00000 -1.20000 AFIX 0 C4 1 0.509969 0.764790 0.103906 11.00000 0.02291 0.03249 = 0.04713 -0.00086 -0.00831 0.00153 AFIX 43 H4 2 0.566292 0.768987 0.142267 11.00000 -1.20000 AFIX 0 C5 1 0.539552 0.799201 0.041597 11.00000 0.01923 0.01887 = 0.05786 -0.00585 0.00939 0.00317 C6 1 0.457030 0.794012 -0.014008 11.00000 0.02760 0.02159 = 0.04030 -0.00117 0.01383 0.00175 AFIX 43 H6 2 0.477362 0.818716 -0.056224 11.00000 -1.20000 AFIX 0 C7 1 0.345032 0.752966 -0.008306 11.00000 0.02472 0.02074 = 0.02813 -0.00074 0.00618 0.00564 AFIX 43 H7 2 0.289057 0.748993 -0.046835 11.00000 -1.20000 AFIX 0 C8 1 0.740180 0.844869 0.084760 11.00000 0.02188 0.03687 = 0.13003 0.00852 -0.01704 -0.00085 AFIX 137 H8A 2 0.703454 0.871349 0.124373 11.00000 -1.50000 H8B 2 0.812206 0.876787 0.070247 11.00000 -1.50000 H8C 2 0.767368 0.789384 0.097293 11.00000 -1.50000 AFIX 0 C9 1 0.060499 0.630183 0.442923 11.00000 0.02593 0.05170 = 0.03000 -0.01684 0.00522 0.00833 AFIX 137 H9A 2 0.040028 0.681602 0.419239 11.00000 -1.50000 H9B 2 0.064235 0.639652 0.492442 11.00000 -1.50000 H9C 2 -0.003960 0.589257 0.431800 11.00000 -1.50000 AFIX 0 C10 1 0.359294 0.553334 0.343134 11.00000 0.02015 0.02121 = 0.02090 -0.00220 -0.00092 0.00114 C11 1 0.429327 0.557637 0.284447 11.00000 0.02712 0.04106 = 0.01840 0.00442 -0.00148 0.00444 AFIX 43 H11 2 0.392636 0.579982 0.243695 11.00000 -1.20000 AFIX 0 C12 1 0.550627 0.530118 0.284445 11.00000 0.02746 0.04408 = 0.02210 0.00432 0.00668 0.00451 AFIX 43 H12 2 0.597546 0.534258 0.244148 11.00000 -1.20000 AFIX 0 C13 1 0.604576 0.496170 0.343612 11.00000 0.01947 0.01996 = 0.02625 0.00019 0.00143 -0.00011 C14 1 0.535704 0.489745 0.402056 11.00000 0.02507 0.02464 = 0.02199 0.00478 -0.00296 0.00137 AFIX 43 H14 2 0.571745 0.465953 0.442390 11.00000 -1.20000 AFIX 0 C15 1 0.413396 0.518344 0.401355 11.00000 0.02396 0.02860 = 0.01995 0.00111 0.00385 -0.00079 AFIX 43 H15 2 0.366146 0.513802 0.441502 11.00000 -1.20000 AFIX 0 C16 1 0.786318 0.439472 0.398987 11.00000 0.02430 0.03787 = 0.04810 0.01754 -0.00258 0.00608 AFIX 137 H16A 2 0.783812 0.480047 0.435866 11.00000 -1.50000 H16B 2 0.873450 0.426515 0.389497 11.00000 -1.50000 H16C 2 0.743148 0.389528 0.412932 11.00000 -1.50000 AFIX 0 C17 1 -0.188018 0.668095 0.309972 11.00000 0.02345 0.01582 = 0.03601 0.00089 0.00598 0.00126 AFIX 43 H17 2 -0.188264 0.609953 0.312246 11.00000 -1.20000 AFIX 0 C18 1 -0.256760 0.711313 0.356624 11.00000 0.02019 0.01931 = 0.03446 0.00499 0.00951 0.00179 AFIX 43 H18 2 -0.302506 0.682907 0.390067 11.00000 -1.20000 AFIX 0 C19 1 -0.258694 0.796051 0.354435 11.00000 0.01388 0.01917 = 0.02229 0.00230 0.00021 0.00271 C20 1 -0.191207 0.833440 0.303721 11.00000 0.02937 0.01509 = 0.02647 0.00134 0.00457 0.00222 AFIX 43 H20 2 -0.191421 0.891421 0.299444 11.00000 -1.20000 AFIX 0 C21 1 -0.123614 0.786101 0.259403 11.00000 0.02804 0.01915 = 0.02364 0.00280 0.00561 0.00008 AFIX 43 H21 2 -0.076590 0.812907 0.225604 11.00000 -1.20000 AFIX 0 C22 1 -0.331616 0.846280 0.404032 11.00000 0.01926 0.01875 = 0.02229 0.00110 0.00245 0.00159 AFIX 23 H22A 2 -0.279816 0.893074 0.420222 11.00000 -1.20000 H22B 2 -0.350693 0.812162 0.444247 11.00000 -1.20000 AFIX 0 C23 1 -0.454048 0.878752 0.371462 11.00000 0.02048 0.02316 = 0.02191 -0.00142 0.00131 0.00518 AFIX 23 H23A 2 -0.435670 0.911194 0.330193 11.00000 -1.20000 H23B 2 -0.507900 0.832102 0.357177 11.00000 -1.20000 AFIX 0 C24 1 -0.523048 0.932393 0.422118 11.00000 0.02101 0.01977 = 0.02167 -0.00099 0.00060 0.00325 AFIX 23 H24A 2 -0.545837 0.898288 0.461699 11.00000 -1.20000 H24B 2 -0.465460 0.975717 0.439302 11.00000 -1.20000 AFIX 0 C25 1 -0.639642 0.972348 0.392693 11.00000 0.01992 0.01861 = 0.01561 0.00044 0.00431 0.00191 C26 1 -0.729918 0.929693 0.354484 11.00000 0.02192 0.01750 = 0.02950 0.00021 0.00073 0.00072 AFIX 43 H26 2 -0.720282 0.872645 0.346575 11.00000 -1.20000 AFIX 0 C27 1 -0.833663 0.970434 0.328042 11.00000 0.02098 0.01918 = 0.02907 0.00020 0.00008 -0.00265 AFIX 43 H27 2 -0.893158 0.940182 0.301277 11.00000 -1.20000 AFIX 0 C29 1 -0.768341 1.090833 0.375437 11.00000 0.03105 0.01866 = 0.03444 -0.00434 -0.00723 0.00699 AFIX 43 H29 2 -0.781417 1.147476 0.383804 11.00000 -1.20000 AFIX 0 C30 1 -0.661283 1.055031 0.402430 11.00000 0.02684 0.02212 = 0.02803 -0.00693 -0.00640 0.00204 AFIX 43 H30 2 -0.602149 1.087181 0.427798 11.00000 -1.20000 AFIX 0 N1 3 -0.121496 0.704119 0.262014 11.00000 0.01697 0.01881 = 0.02506 -0.00068 0.00266 0.00115 N2 3 -0.854834 1.050312 0.338131 11.00000 0.01909 0.01971 = 0.02344 -0.00010 0.00019 0.00084 O1 4 0.128290 0.651819 -0.014915 11.00000 0.02559 0.03921 = 0.02221 -0.00382 -0.00055 -0.00323 O2 4 0.648892 0.840612 0.029781 11.00000 0.02116 0.03212 = 0.07926 -0.00984 0.01123 -0.00469 O3 4 0.180693 0.600632 0.421143 11.00000 0.02273 0.04043 = 0.02145 -0.00927 -0.00042 0.00491 O4 4 0.725940 0.471989 0.338781 11.00000 0.02021 0.03262 = 0.03543 0.00780 0.00416 0.00517 P1 5 0.166742 0.665455 0.063938 11.00000 0.01905 0.02132 = 0.02048 0.00005 0.00175 0.00083 P2 5 0.202488 0.592463 0.340727 11.00000 0.02013 0.02308 = 0.01931 -0.00482 -0.00212 0.00257 S1 6 0.041574 0.738431 0.107645 11.00000 0.02049 0.02128 = 0.02618 0.00423 0.00598 0.00345 S2 6 0.190317 0.560366 0.114333 11.00000 0.02832 0.01882 = 0.03075 0.00143 0.00633 0.00370 S3 6 0.079419 0.511697 0.300530 11.00000 0.02249 0.01989 = 0.02174 -0.00142 -0.00188 -0.00011 S4 6 0.197534 0.700218 0.293308 11.00000 0.02750 0.01940 = 0.03636 -0.00235 -0.00844 0.00012 CD1 7 0.029336 0.624602 0.205228 11.00000 0.01620 0.01797 = 0.01987 -0.00020 0.00060 0.00036 HKLF 4 REM 2005slh0413 in P2(1)/c REM R1 = 0.0311 for 6284 Fo > 4sig(Fo) and 0.0461 for all 7757 data REM 384 parameters refined using 0 restraints END WGHT 0.0291 1.9894 REM Highest difference peak 0.645, deepest hole -0.850, 1-sigma level 0.083 Q1 1 -0.0904 0.6238 0.3834 11.00000 0.05 0.65 Q2 1 -0.0326 0.6258 0.2944 11.00000 0.05 0.50 Q3 1 0.1018 0.6214 0.1177 11.00000 0.05 0.41 Q4 1 -0.0811 0.7440 0.2033 11.00000 0.05 0.40 Q5 1 -0.0989 0.7617 -0.0128 11.00000 0.05 0.39