TITL 00SRC278 in P2(1)/c CELL 0.71073 13.4814 7.2705 17.7911 90.000 94.266 90.000 ZERR 4.00 0.0003 0.0002 0.0004 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O UNIT 80 80 24 MERG 2 EQIV $1 X, -Y+1.5, Z-0.5 EQIV $2 -X+2, Y+0.5, -Z+0.5 HTAB O4 O2_$1 HTAB O4 O3 HTAB O6 O4_$2 HTAB O6 O5 SHEL 7 0.84 FMAP 2 PLAN 20 SIZE 0.20 0.25 0.25 ACTA HTAB 2.00000 BOND $H L.S. 4 TEMP -123.00 WGHT 0.048800 0.457600 EXTI 0.010469 FVAR 0.55022 H5 2 0.574331 0.752763 0.371705 11.00000 0.02510 H19 2 0.781638 1.265803 0.504891 11.00000 0.01950 H18B 2 0.723852 1.302953 0.349092 11.00000 0.02421 H16 2 0.957309 1.436334 0.424119 11.00000 0.02043 H3B 2 0.778140 0.929073 0.479370 11.00000 0.02173 H9 2 0.827802 0.919687 0.217318 11.00000 0.02505 H7C 2 0.393371 0.630590 0.229527 11.00000 0.02715 H3A 2 0.673148 0.835263 0.480866 11.00000 0.02155 H20B 2 0.605974 1.464511 0.453010 11.00000 0.02216 H18A 2 0.789341 1.460567 0.391116 11.00000 0.02125 H7A 2 0.434922 0.794384 0.285399 11.00000 0.03245 H2 2 0.608377 1.131383 0.424209 11.00000 0.02668 H12 2 0.968863 0.836136 0.330307 11.00000 0.02287 H20A 2 0.687681 1.531084 0.521443 11.00000 0.03486 H7B 2 0.452935 0.585357 0.310935 11.00000 0.03513 H14A 2 1.129397 0.828300 0.277774 11.00000 0.04490 H14B 2 1.231272 0.797231 0.328176 11.00000 0.05113 H14C 2 1.124619 0.705168 0.357237 11.00000 0.06027 H4 2 0.637325 0.676491 0.132775 11.00000 0.05654 H6 2 1.185094 1.270493 0.405072 11.00000 0.05218 MOLE 1 O3 3 0.535221 0.668868 0.226864 11.00000 0.01742 0.03221 = 0.02351 -0.00787 0.00332 -0.00667 O6 3 1.134318 1.327269 0.421962 11.00000 0.01478 0.03312 = 0.03311 -0.00504 0.00121 -0.00615 O2 3 0.574011 1.029860 0.576060 11.00000 0.02700 0.02910 = 0.02501 0.00510 0.00707 0.00048 O4 3 0.685672 0.759232 0.142928 11.00000 0.01958 0.03264 = 0.01888 -0.00537 0.00308 -0.00346 O1 3 0.601508 1.323210 0.549013 11.00000 0.03665 0.02450 = 0.03027 -0.00071 0.01428 0.00238 O5 3 1.148553 0.982589 0.369245 11.00000 0.01510 0.03592 = 0.03989 -0.01003 0.00107 0.00236 C5 1 0.627339 0.785507 0.340216 11.00000 0.01834 0.01727 = 0.02202 0.00079 0.00374 0.00072 C10 1 0.784642 0.934994 0.326829 11.00000 0.01665 0.01912 = 0.02289 -0.00108 -0.00034 0.00150 C9 1 0.776466 0.885112 0.250564 11.00000 0.01705 0.02240 = 0.02289 -0.00026 0.00364 0.00071 C11 1 0.873884 1.043088 0.355541 11.00000 0.01768 0.02563 = 0.01905 -0.00007 0.00113 -0.00152 C12 1 0.967182 0.960905 0.349742 11.00000 0.02015 0.02555 = 0.02497 -0.00452 0.00134 -0.00099 C4 1 0.710208 0.879291 0.372507 11.00000 0.01908 0.01571 = 0.02056 0.00072 -0.00039 0.00216 C6 1 0.617757 0.745623 0.264196 11.00000 0.01532 0.01768 = 0.02434 -0.00266 0.00047 -0.00034 C17 1 0.869174 1.222756 0.383729 11.00000 0.01784 0.02467 = 0.01901 0.00226 0.00160 -0.00179 C8 1 0.694352 0.792009 0.219095 11.00000 0.01887 0.02029 = 0.01880 -0.00243 0.00122 0.00283 C16 1 0.958285 1.312882 0.405972 11.00000 0.02199 0.02197 = 0.02249 -0.00094 0.00187 -0.00325 C3 1 0.711054 0.927988 0.455150 11.00000 0.02246 0.01970 = 0.01970 0.00165 0.00110 -0.00121 C19 1 0.727122 1.284024 0.465544 11.00000 0.02111 0.02085 = 0.02298 0.00026 0.00062 -0.00027 C13 1 1.054304 1.052578 0.372105 11.00000 0.01525 0.03194 = 0.02353 -0.00132 0.00129 0.00108 C2 1 0.661694 1.113695 0.464889 11.00000 0.02127 0.02104 = 0.01819 0.00128 0.00147 -0.00050 C18 1 0.773251 1.327962 0.391587 11.00000 0.01827 0.02132 = 0.02495 0.00213 0.00168 -0.00142 C15 1 1.049603 1.231126 0.400401 11.00000 0.01732 0.02880 = 0.01986 0.00040 0.00084 -0.00540 C1 1 0.608662 1.141575 0.535349 11.00000 0.01865 0.02532 = 0.02080 0.00031 0.00003 0.00120 C7 1 0.446818 0.670253 0.266871 11.00000 0.01720 0.03127 = 0.02844 -0.00616 0.00488 -0.00573 C20 1 0.655453 1.424712 0.493781 11.00000 0.03320 0.02145 = 0.03101 0.00066 0.01077 0.00002 C14 1 1.158512 0.814914 0.329052 11.00000 0.02483 0.05319 = 0.04769 -0.02271 -0.00130 0.00933 HKLF 4 REM 00SRC278 in P2(1)/c REM R1 = 0.0349 for 2597 Fo > 4sig(Fo) and 0.0432 for all 3064 data REM 316 parameters refined using 0 restraints END WGHT 0.0490 0.4484 REM Highest difference peak 0.209, deepest hole -0.190, 1-sigma level 0.038 Q1 1 0.6449 1.1230 0.4979 11.00000 0.05 0.21 Q2 1 0.6378 0.7129 0.3047 11.00000 0.05 0.20 Q3 1 0.8661 1.1229 0.3803 11.00000 0.05 0.19 Q4 1 0.7003 1.1885 0.4604 11.00000 0.05 0.18 Q5 1 0.6851 1.0316 0.4598 11.00000 0.05 0.16 Q6 1 1.0517 1.1264 0.3993 11.00000 0.05 0.15 Q7 1 0.6716 0.7085 0.2435 11.00000 0.05 0.14 Q8 1 0.6399 0.8025 0.2408 11.00000 0.05 0.14 Q9 1 0.5405 1.2741 0.5149 11.00000 0.05 0.13 Q10 1 0.7617 0.9661 0.2834 11.00000 0.05 0.13 Q11 1 0.5422 0.5230 0.2365 11.00000 0.05 0.13 Q12 1 0.8030 0.9605 0.3344 11.00000 0.05 0.13 Q13 1 0.7136 0.9101 0.4210 11.00000 0.05 0.13 Q14 1 1.0232 1.0353 0.3484 11.00000 0.05 0.12 Q15 1 0.7628 0.8504 0.3576 11.00000 0.05 0.12 Q16 1 1.1417 1.3981 0.3628 11.00000 0.05 0.12 Q17 1 0.7021 1.3647 0.4784 11.00000 0.05 0.12 Q18 1 0.7430 1.3009 0.4261 11.00000 0.05 0.12 Q19 1 0.4591 0.5070 0.2782 11.00000 0.05 0.11 Q20 1 0.6881 0.7855 0.3603 11.00000 0.05 0.11