TITL 2005slh0412 in P2(1)/c CELL 0.71073 15.2643 14.7356 10.5323 90.000 94.988 90.000 ZERR 2.00 0.0004 0.0003 0.0002 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O P S HG UNIT 72 96 16 8 16 4 MERG 2 OMIT -3.00 55.00 OMIT -1 2 1 FMAP 2 PLAN 5 ACTA BOND $H L.S. 6 TEMP -123.00 WGHT 0.018200 2.423200 EXTI 0.001641 FVAR 0.22768 C1 1 0.688602 0.346177 0.476918 11.00000 0.01211 0.01636 = 0.01900 0.00172 -0.00224 0.00352 AFIX 23 H1A 2 0.646091 0.344217 0.542700 11.00000 -1.20000 H1B 2 0.659193 0.322867 0.395954 11.00000 -1.20000 AFIX 0 C2 1 0.719739 0.442087 0.459562 11.00000 0.01860 0.01526 = 0.02980 0.00233 -0.00359 0.00343 AFIX 137 H2A 2 0.745298 0.465814 0.541486 11.00000 -1.50000 H2B 2 0.669857 0.480104 0.427942 11.00000 -1.50000 H2C 2 0.764308 0.442704 0.397975 11.00000 -1.50000 AFIX 0 C3 1 0.866118 0.161563 0.596962 11.00000 0.01255 0.01100 = 0.01215 0.00211 0.00120 0.00069 C4 1 0.934582 0.126727 0.532623 11.00000 0.01581 0.01708 = 0.01242 -0.00108 0.00121 0.00013 AFIX 43 H4 2 0.923483 0.107337 0.446707 11.00000 -1.20000 AFIX 0 C5 1 1.019239 0.120033 0.593061 11.00000 0.01389 0.02006 = 0.01840 -0.00101 0.00247 0.00381 AFIX 43 H5 2 1.065703 0.095956 0.548910 11.00000 -1.20000 AFIX 0 C6 1 1.034961 0.148820 0.718100 11.00000 0.01183 0.01236 = 0.01828 0.00301 -0.00114 0.00173 C7 1 0.966166 0.182094 0.783961 11.00000 0.01910 0.02289 = 0.01210 -0.00290 -0.00116 0.00318 AFIX 43 H7 2 0.976955 0.200440 0.870375 11.00000 -1.20000 AFIX 0 C8 1 0.882746 0.188276 0.723556 11.00000 0.01325 0.01934 = 0.01475 -0.00158 0.00069 0.00599 AFIX 43 H8 2 0.836110 0.210962 0.768617 11.00000 -1.20000 AFIX 0 C9 1 1.187639 0.110874 0.725631 11.00000 0.01111 0.02840 = 0.03127 -0.00101 0.00147 0.00543 AFIX 137 H9A 2 1.176997 0.046541 0.706393 11.00000 -1.50000 H9B 2 1.241458 0.117143 0.782843 11.00000 -1.50000 H9C 2 1.194301 0.144002 0.646364 11.00000 -1.50000 AFIX 0 C10 1 0.469382 0.293161 0.396361 11.00000 0.01507 0.01766 = 0.04394 -0.00175 -0.00801 -0.00695 AFIX 23 H10A 2 0.509747 0.283249 0.329014 11.00000 -1.20000 H10B 2 0.497073 0.268124 0.477374 11.00000 -1.20000 AFIX 0 C11 1 0.451793 0.391841 0.410528 11.00000 0.03050 0.01590 = 0.02085 0.00022 -0.00385 -0.00686 AFIX 137 H11A 2 0.421377 0.415146 0.331422 11.00000 -1.50000 H11B 2 0.507586 0.424195 0.428511 11.00000 -1.50000 H11C 2 0.414837 0.401149 0.480980 11.00000 -1.50000 AFIX 0 C12 1 0.270073 0.127721 0.287405 11.00000 0.00974 0.01063 = 0.01498 -0.00230 -0.00439 -0.00039 C13 1 0.256332 0.168045 0.167362 11.00000 0.01417 0.01353 = 0.01649 0.00145 0.00056 -0.00071 AFIX 43 H13 2 0.303024 0.199890 0.133168 11.00000 -1.20000 AFIX 0 C14 1 0.175847 0.162129 0.098080 11.00000 0.01556 0.01834 = 0.01313 0.00465 -0.00356 0.00094 AFIX 43 H14 2 0.166998 0.189197 0.016104 11.00000 -1.20000 AFIX 0 C15 1 0.106986 0.115706 0.149760 11.00000 0.01141 0.01447 = 0.01568 -0.00230 -0.00440 0.00039 C16 1 0.120619 0.072788 0.266977 11.00000 0.01259 0.01512 = 0.01523 0.00227 0.00080 -0.00196 AFIX 43 H16 2 0.074516 0.039282 0.299997 11.00000 -1.20000 AFIX 0 C17 1 0.202223 0.079209 0.335655 11.00000 0.01433 0.01507 = 0.01271 0.00093 -0.00173 0.00082 AFIX 43 H17 2 0.211786 0.050234 0.416244 11.00000 -1.20000 AFIX 0 C18 1 -0.045313 0.075191 0.123963 11.00000 0.01016 0.03061 = 0.03120 0.00455 -0.00507 -0.00497 AFIX 137 H18A 2 -0.034885 0.009849 0.133848 11.00000 -1.50000 H18B 2 -0.097192 0.085363 0.064088 11.00000 -1.50000 H18C 2 -0.055235 0.101706 0.206834 11.00000 -1.50000 AFIX 0 O1 3 0.765175 0.291225 0.516135 11.00000 0.01052 0.01124 = 0.01693 0.00095 -0.00306 -0.00046 O2 3 1.114646 0.147397 0.786111 11.00000 0.01188 0.02844 = 0.01842 -0.00224 -0.00375 0.00480 O3 3 0.385880 0.248714 0.362352 11.00000 0.01018 0.01127 = 0.02503 0.00200 -0.00476 -0.00256 O4 3 0.029550 0.116952 0.076044 11.00000 0.01262 0.02678 = 0.01915 0.00605 -0.00666 -0.00298 P1 4 0.759606 0.183215 0.517188 11.00000 0.01107 0.01133 = 0.00927 0.00048 -0.00113 -0.00113 P2 4 0.375101 0.141868 0.374694 11.00000 0.00933 0.01021 = 0.01250 -0.00004 -0.00254 0.00024 S1 5 0.742140 0.129938 0.343649 11.00000 0.01571 0.01868 = 0.00944 -0.00169 0.00101 -0.00437 S2 5 0.661949 0.144243 0.625856 11.00000 0.01533 0.02049 = 0.00954 -0.00158 0.00180 -0.00473 S3 5 0.465055 0.076339 0.276895 11.00000 0.01243 0.02165 = 0.01161 -0.00317 -0.00219 0.00349 S4 5 0.621155 -0.109861 0.440982 11.00000 0.01590 0.01558 = 0.01134 -0.00135 -0.00187 0.00176 HG1 6 0.590100 0.064829 0.438723 11.00000 0.01172 0.01739 = 0.01592 -0.00011 -0.00350 -0.00232 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 REM 2005slh0412 in P2(1)/c REM R1 = 0.0211 for 4941 Fo > 4sig(Fo) and 0.0253 for all 5390 data REM 267 parameters refined using 0 restraints END WGHT 0.0180 2.4626 REM Highest difference peak 0.918, deepest hole -1.320, 1-sigma level 0.105 Q1 1 0.5891 -0.1937 0.4377 11.00000 0.05 0.92 Q2 1 1.2312 0.0636 0.6792 11.00000 0.05 0.71 Q3 1 0.6152 0.0613 0.3191 11.00000 0.05 0.62 Q4 1 0.6227 -0.0189 0.4242 11.00000 0.05 0.56 Q5 1 0.5802 0.0557 0.5440 11.00000 0.05 0.55