TITL 2009src1292 in P-1 CELL 0.71073 9.0460 9.0502 9.8341 108.166 110.482 91.492 ZERR 2.00 0.0003 0.0003 0.0003 0.002 0.002 0.002 LATT 1 SFAC C H O P LA UNIT 8 20 28 4 4 MERG 2 OMIT -3.00 55.00 OMIT -1 -1 1 shel 7 0.77 FMAP 2 PLAN 20 SIZE 0.02 0.08 0.08 ACTA BOND $H L.S. 20 TEMP -153.00 WGHT 0.031100 1.955200 FVAR 0.41603 LA2 5 0.367978 0.365008 0.077769 11.00000 0.00952 0.00590 = 0.00404 0.00097 0.00236 0.00055 LA1 5 0.569441 0.214688 0.480767 11.00000 0.00977 0.00620 = 0.00489 0.00136 0.00263 0.00029 P1 4 0.708056 0.533003 0.462651 11.00000 0.00887 0.00801 = 0.00496 0.00178 0.00219 0.00076 P2 4 0.576486 0.189348 0.810786 11.00000 0.01133 0.00635 = 0.00544 0.00084 0.00399 0.00066 C1 1 0.841106 0.518485 0.358508 11.00000 0.00545 0.01379 = 0.00928 0.00976 0.00009 0.00058 AFIX 23 H4A 2 0.942596 0.589448 0.428371 11.00000 0.00960 H4B 2 0.865716 0.409660 0.331095 11.00000 0.01830 AFIX 0 O2 3 0.545795 0.432669 0.352406 11.00000 0.00974 0.00951 = 0.00668 0.00151 0.00283 -0.00123 O13 3 0.973524 0.901744 0.676326 11.00000 0.01683 0.01722 = 0.01505 0.00007 0.00216 -0.00157 O11 3 0.712121 0.126836 0.289922 11.00000 0.01408 0.01621 = 0.01409 0.00055 0.00959 0.00027 O1 3 0.779315 0.456573 0.584556 11.00000 0.01074 0.01055 = 0.00685 0.00410 0.00278 0.00093 O3 3 0.692493 0.705135 0.527102 11.00000 0.01127 0.00715 = 0.01131 0.00204 0.00304 -0.00030 O8 3 0.637755 0.490582 0.115233 11.00000 0.00981 0.01166 = 0.00673 0.00132 0.00186 -0.00102 O6 3 0.457612 0.187909 0.888475 11.00000 0.01474 0.00764 = 0.01164 0.00195 0.00739 0.00147 O4 3 0.514036 0.069327 0.644347 11.00000 0.01556 0.00802 = 0.00634 0.00094 0.00496 0.00108 O7 3 0.858769 0.651895 0.186658 11.00000 0.01404 0.01677 = 0.01343 0.00693 0.00403 -0.00301 O5 3 0.623908 0.346275 0.797406 11.00000 0.01502 0.00933 = 0.00928 0.00283 0.00603 0.00046 C3 1 0.755201 0.128592 0.921851 11.00000 0.00969 0.01128 = 0.00959 0.00324 0.00065 -0.00163 AFIX 23 H1A 2 0.838999 0.139878 0.881074 11.00000 0.02657 H1B 2 0.793906 0.200903 1.030319 11.00000 0.01862 AFIX 0 C2 1 0.776565 0.558909 0.213525 11.00000 0.01224 0.00936 = 0.00761 0.00139 0.00549 0.00431 C4 1 0.733644 -0.039097 0.920248 11.00000 0.01287 0.00726 = 0.00533 0.00040 0.00458 0.00045 O10 3 0.622723 -0.140172 0.808263 11.00000 0.01757 0.00863 = 0.00906 0.00220 0.00198 -0.00071 O9 3 0.824268 -0.077334 1.029163 11.00000 0.01896 0.01257 = 0.01335 0.00606 -0.00101 -0.00119 O12 3 0.847782 0.160038 0.622927 11.00000 0.01368 0.01132 = 0.01694 0.00469 0.00167 0.00077 O17 3 0.099207 0.404828 0.111455 11.00000 0.01349 0.01765 = 0.01544 -0.00328 0.00654 -0.00116 H13A 2 0.874985 0.844352 0.647963 11.00000 0.02758 H11B 2 0.806810 0.128578 0.309147 11.00000 0.04653 H12A 2 0.865779 0.064713 0.614303 11.00000 0.04555 H11A 2 0.666678 0.030421 0.235656 11.00000 0.03004 H12B 2 0.933151 0.226814 0.674817 11.00000 0.05117 H13B 2 1.010824 0.914958 0.767156 11.00000 0.04930 HKLF 4 REM 2009src1292 in P-1 REM R1 = 0.0256 for 2986 Fo > 4sig(Fo) and 0.0284 for all 3241 data REM 227 parameters refined using 0 restraints END WGHT 0.0316 1.9359 REM Highest difference peak 1.240, deepest hole -1.535, 1-sigma level 0.191 Q1 1 0.6936 0.0572 0.3629 11.00000 0.05 1.24 Q2 1 0.4958 0.2042 0.9608 11.00000 0.05 1.02 Q3 1 0.7690 0.0577 0.8829 11.00000 0.05 0.75 Q4 1 0.4706 0.3201 0.0977 11.00000 0.05 0.74 Q5 1 0.2736 0.4018 0.0610 11.00000 0.05 0.73 Q6 1 0.1168 0.4476 0.2030 11.00000 0.05 0.70 Q7 1 0.4733 0.2613 0.4600 11.00000 0.05 0.69 Q8 1 0.7063 0.2903 0.6028 11.00000 0.05 0.67 Q9 1 0.2665 0.3642 0.1631 11.00000 0.05 0.67 Q10 1 0.3607 0.4420 -0.0005 11.00000 0.05 0.65 Q11 1 0.2757 0.4303 -0.0124 11.00000 0.05 0.63 Q12 1 0.6608 0.2466 0.3960 11.00000 0.05 0.61 Q13 1 0.1124 0.3294 0.1806 11.00000 0.05 0.60 Q14 1 0.6165 0.5355 0.5348 11.00000 0.05 0.59 Q15 1 0.6793 0.1421 0.8694 11.00000 0.05 0.57 Q16 1 0.6650 0.1644 0.5066 11.00000 0.05 0.57 Q17 1 0.5651 0.4089 0.4550 11.00000 0.05 0.55 Q18 1 0.5736 -0.2809 0.8042 11.00000 0.05 0.55 Q19 1 0.4352 0.1369 0.4435 11.00000 0.05 0.54 Q20 1 1.0266 0.1181 0.7774 11.00000 0.05 0.54