TITL 2007src0902r in P2(1)/c CELL 0.71073 7.3730 13.2476 30.3240 90.000 93.123 90.000 ZERR 8.00 0.0005 0.0010 0.0020 0.000 0.004 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N CL FE UNIT 144 88 16 8 8 MERG 2 OMIT -3.00 55.00 SHEL 7 0.84 FMAP 2 PLAN 10 SIZE 0.01 0.14 0.27 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.026400 6.685800 FVAR 0.22839 MOLE 1 C1 1 0.148766 0.226570 0.609442 11.00000 0.01966 0.02120 = 0.01857 -0.00049 -0.00355 -0.00847 C2 1 0.105279 0.236370 0.562952 11.00000 0.02545 0.00969 = 0.03281 -0.00339 0.00149 -0.00459 AFIX 43 H2 2 0.023443 0.283982 0.549455 11.00000 -1.20000 AFIX 0 C3 1 0.205328 0.162865 0.540652 11.00000 0.02875 0.02068 = 0.02649 -0.00640 0.00882 -0.01246 AFIX 43 H3 2 0.204407 0.153822 0.509562 11.00000 -1.20000 AFIX 0 C4 1 0.306984 0.105127 0.572560 11.00000 0.01054 0.02726 = 0.05595 -0.01319 0.01110 -0.00785 AFIX 43 H4 2 0.384673 0.050170 0.566568 11.00000 -1.20000 AFIX 0 C5 1 0.273015 0.143341 0.614964 11.00000 0.01773 0.02118 = 0.03335 -0.00249 -0.00530 -0.00066 AFIX 43 H5 2 0.323579 0.118303 0.642301 11.00000 -1.20000 AFIX 0 C6 1 -0.236831 0.076786 0.578936 11.00000 0.01265 0.02451 = 0.05150 -0.00723 0.00991 -0.00925 AFIX 43 H6 2 -0.322884 0.129537 0.574066 11.00000 -1.20000 AFIX 0 C7 1 -0.155451 0.019681 0.545851 11.00000 0.02048 0.01607 = 0.02424 0.00004 -0.00201 -0.00477 AFIX 43 H7 2 -0.177996 0.026996 0.514872 11.00000 -1.20000 AFIX 0 C8 1 -0.033383 -0.050920 0.567278 11.00000 0.02144 0.01648 = 0.03418 -0.00926 0.00218 -0.00772 AFIX 43 H8 2 0.039360 -0.098918 0.553080 11.00000 -1.20000 AFIX 0 C9 1 -0.040161 -0.036627 0.613296 11.00000 0.03802 0.02203 = 0.02456 0.00703 0.00048 -0.01506 AFIX 43 H9 2 0.028386 -0.072880 0.635504 11.00000 -1.20000 AFIX 0 C10 1 -0.167243 0.041358 0.620630 11.00000 0.03461 0.03746 = 0.03052 -0.01554 0.01891 -0.02315 AFIX 43 H10 2 -0.199939 0.065572 0.648596 11.00000 -1.20000 AFIX 0 C11 1 0.084464 0.287559 0.645889 11.00000 0.01411 0.02376 = 0.02206 -0.00145 -0.00264 0.00052 C12 1 0.062956 0.394243 0.643903 11.00000 0.01526 0.02218 = 0.02547 0.00036 -0.00074 -0.00071 C13 1 0.008249 0.449823 0.679150 11.00000 0.02164 0.01524 = 0.02911 -0.00438 -0.00458 0.00242 AFIX 43 H13 2 -0.005833 0.520919 0.676710 11.00000 -1.20000 AFIX 0 C14 1 -0.025966 0.401129 0.718113 11.00000 0.02073 0.02869 = 0.01926 -0.00979 -0.00006 0.00031 C15 1 -0.002895 0.295347 0.721854 11.00000 0.03139 0.02234 = 0.02263 0.00122 -0.00527 -0.00833 C16 1 0.050064 0.241531 0.685896 11.00000 0.03008 0.01666 = 0.02274 -0.00446 -0.00546 0.00061 AFIX 43 H16 2 0.063641 0.170426 0.688458 11.00000 -1.20000 AFIX 0 C17 1 -0.087346 0.458578 0.755090 11.00000 0.02840 0.02436 = 0.02638 0.00100 -0.00825 -0.00762 C18 1 -0.036879 0.243863 0.762844 11.00000 0.03271 0.02145 = 0.03351 -0.00554 -0.00361 0.00067 N1 3 -0.140866 0.503799 0.784116 11.00000 0.04049 0.02859 = 0.03059 -0.00934 -0.00065 0.00190 N2 3 -0.062434 0.202977 0.795102 11.00000 0.05542 0.03525 = 0.03038 0.00213 0.00237 -0.00242 CL1 4 0.111899 0.461049 0.596477 11.00000 0.03178 0.02163 = 0.02982 0.00341 0.00153 -0.00036 FE1 5 0.038097 0.094604 0.583287 11.00000 0.01706 0.01945 = 0.02313 -0.00198 0.00178 -0.00264 MOLE 2 C101 1 0.639536 0.567188 0.601890 11.00000 0.01737 0.01602 = 0.02652 0.00022 -0.00229 0.00394 C102 1 0.754606 0.655242 0.605959 11.00000 0.01745 0.01673 = 0.02923 -0.00119 -0.00533 0.00037 AFIX 43 H102 2 0.793586 0.687772 0.632742 11.00000 -1.20000 AFIX 0 C103 1 0.798863 0.684390 0.563154 11.00000 0.01451 0.02574 = 0.04272 0.00739 0.00463 0.00216 AFIX 43 H103 2 0.874949 0.739523 0.556408 11.00000 -1.20000 AFIX 0 C104 1 0.712056 0.618549 0.531716 11.00000 0.02764 0.03253 = 0.02610 0.00519 0.01202 0.00696 AFIX 43 H104 2 0.718890 0.621647 0.500551 11.00000 -1.20000 AFIX 0 C105 1 0.612697 0.546912 0.555801 11.00000 0.02288 0.02721 = 0.03145 0.00150 0.00361 0.00163 AFIX 43 H105 2 0.540056 0.494005 0.543167 11.00000 -1.20000 AFIX 0 C106 1 0.279859 0.724504 0.592835 11.00000 0.02144 0.03414 = 0.03768 0.01669 0.01386 0.01032 AFIX 43 H106 2 0.223791 0.690299 0.616028 11.00000 -1.20000 AFIX 0 C107 1 0.399286 0.808347 0.597838 11.00000 0.02685 0.02159 = 0.03865 -0.00959 -0.00325 0.01186 AFIX 43 H107 2 0.436890 0.840629 0.624779 11.00000 -1.20000 AFIX 0 C108 1 0.452085 0.834932 0.554845 11.00000 0.02548 0.02164 = 0.04971 0.00673 0.01125 0.00678 AFIX 43 H108 2 0.532747 0.887938 0.548057 11.00000 -1.20000 AFIX 0 C109 1 0.363764 0.768851 0.524064 11.00000 0.03818 0.04358 = 0.03239 0.01227 0.00684 0.01590 AFIX 43 H109 2 0.373347 0.770033 0.492953 11.00000 -1.20000 AFIX 0 C110 1 0.258968 0.700908 0.547742 11.00000 0.01623 0.03902 = 0.04324 -0.00378 -0.00875 0.00586 AFIX 43 H110 2 0.186196 0.647889 0.535253 11.00000 -1.20000 AFIX 0 C111 1 0.572180 0.513083 0.639810 11.00000 0.01450 0.02486 = 0.02225 -0.00003 -0.00253 -0.00028 C112 1 0.561909 0.408135 0.642610 11.00000 0.01482 0.02099 = 0.02124 -0.00026 -0.00262 -0.00126 C113 1 0.515077 0.359202 0.680447 11.00000 0.02122 0.01858 = 0.02452 0.00656 -0.00757 -0.00170 AFIX 43 H113 2 0.511277 0.287530 0.680869 11.00000 -1.20000 AFIX 0 C114 1 0.473737 0.412106 0.717605 11.00000 0.01951 0.02594 = 0.02057 0.00029 -0.00063 -0.00128 C115 1 0.478295 0.519380 0.715750 11.00000 0.02201 0.02352 = 0.02007 -0.00243 -0.00266 0.00363 C116 1 0.527209 0.566873 0.677513 11.00000 0.02288 0.01700 = 0.02563 0.00036 -0.00503 -0.00160 AFIX 43 H116 2 0.530430 0.638540 0.676786 11.00000 -1.20000 AFIX 0 C117 1 0.430213 0.361807 0.757541 11.00000 0.02565 0.02013 = 0.03227 -0.00124 -0.00213 -0.00490 C118 1 0.434987 0.577675 0.754329 11.00000 0.02988 0.02820 = 0.02195 0.00558 -0.00011 -0.00116 N101 3 0.396917 0.318588 0.789187 11.00000 0.04502 0.03150 = 0.03439 0.00969 0.00125 -0.00490 N102 3 0.401403 0.621859 0.785017 11.00000 0.05156 0.03584 = 0.02930 -0.00117 0.00757 -0.00225 CL11 4 0.621528 0.332106 0.598777 11.00000 0.03470 0.02000 = 0.03341 -0.00589 0.00528 -0.00055 FE11 5 0.525302 0.689540 0.568423 11.00000 0.01706 0.02029 = 0.02459 0.00232 0.00109 0.00071 HKLF 4 REM 2007src0902r in P2(1)/c REM R1 = 0.0617 for 3460 Fo > 4sig(Fo) and 0.1121 for all 5192 data REM 397 parameters refined using 0 restraints END WGHT 0.0416 6.0890 REM Highest difference peak 0.470, deepest hole -0.507, 1-sigma level 0.118 Q1 1 0.0029 0.0994 0.6222 11.00000 0.05 0.47 Q2 1 0.4303 0.0731 0.5422 11.00000 0.05 0.45 Q3 1 0.0937 0.2536 0.6303 11.00000 0.05 0.44 Q4 1 0.5287 0.6931 0.5273 11.00000 0.05 0.43 Q5 1 0.4816 0.0380 0.5807 11.00000 0.05 0.42 Q6 1 0.3601 0.6415 0.7568 11.00000 0.05 0.40 Q7 1 0.1685 0.6183 0.6604 11.00000 0.05 0.39 Q8 1 -0.3850 0.1330 0.6271 11.00000 0.05 0.38 Q9 1 -0.0092 0.0901 0.5473 11.00000 0.05 0.38 Q10 1 0.5385 0.6843 0.6048 11.00000 0.05 0.38