TITL 2010src0043 in P-1 CELL 0.71073 10.0905 12.7583 14.4492 100.026 98.124 108.201 ZERR 2.00 0.0002 0.0004 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H P CL PT UNIT 80 68 4 4 2 MERG 2 OMIT -3.00 55.00 shel 7 0.77 FMAP 2 PLAN 5 SIZE 0.02 0.05 0.08 ACTA BOND $H L.S. 18 TEMP -153.00 WGHT 0.036200 18.562901 FVAR 0.43533 CL1 4 0.581479 0.461053 0.673901 11.00000 0.03349 0.03588 = 0.02960 -0.00136 0.00284 0.01796 CL2 4 0.751853 0.657400 0.867378 11.00000 0.02412 0.03256 = 0.03351 0.00033 -0.00141 0.00966 PT1 5 0.523047 0.600972 0.768750 11.00000 0.02351 0.02464 = 0.02452 0.00055 0.00058 0.00944 MOLE 1 C1 1 0.276329 0.630130 0.603479 11.00000 0.02792 0.02541 = 0.02434 -0.00349 -0.00316 0.00910 C2 1 0.394256 0.678380 0.562236 11.00000 0.02526 0.03968 = 0.03045 0.00175 -0.00285 0.01532 AFIX 43 H2 2 0.478228 0.660244 0.576166 11.00000 -1.20000 AFIX 0 C3 1 0.389449 0.749468 0.503658 11.00000 0.04058 0.03127 = 0.03598 0.00358 0.00676 0.01181 AFIX 43 H3 2 0.470202 0.780779 0.477510 11.00000 -1.20000 AFIX 0 C4 1 0.266678 0.777922 0.480718 11.00000 0.04170 0.03370 = 0.02789 0.00288 0.00186 0.01572 C5 1 0.152233 0.731367 0.520874 11.00000 0.03211 0.03915 = 0.03750 0.00200 -0.00422 0.01807 AFIX 43 H5 2 0.068648 0.750013 0.506940 11.00000 -1.20000 AFIX 0 C6 1 0.155759 0.657529 0.581489 11.00000 0.02821 0.02751 = 0.03993 -0.00127 0.00258 0.01063 AFIX 43 H6 2 0.074910 0.626212 0.607546 11.00000 -1.20000 AFIX 0 C7 1 0.259129 0.856397 0.418334 11.00000 0.05292 0.04861 = 0.05129 0.01450 0.00097 0.02286 AFIX 43 H7 2 0.168060 0.861279 0.397600 11.00000 -1.20000 AFIX 0 C8 1 0.366934 0.920642 0.388468 11.00000 0.06469 0.06319 = 0.06678 0.03182 0.01578 0.01770 AFIX 93 H8A 2 0.460053 0.918673 0.407321 11.00000 -1.20000 H8B 2 0.351451 0.968877 0.348106 11.00000 -1.20000 AFIX 0 C9 1 0.256089 0.398071 0.588762 11.00000 0.03415 0.02878 = 0.02974 -0.00750 0.00150 0.01585 C10 1 0.248639 0.391230 0.491440 11.00000 0.02935 0.03892 = 0.03187 -0.00234 0.00325 0.01344 AFIX 43 H10 2 0.265783 0.458031 0.467561 11.00000 -1.20000 AFIX 0 C11 1 0.216106 0.286744 0.428602 11.00000 0.03152 0.04318 = 0.03731 -0.00733 0.00291 0.01223 AFIX 43 H11 2 0.208038 0.281993 0.361574 11.00000 -1.20000 AFIX 0 C12 1 0.195617 0.190562 0.462867 11.00000 0.04579 0.03577 = 0.04025 -0.01671 -0.00043 0.01340 AFIX 43 H12 2 0.175474 0.119724 0.419526 11.00000 -1.20000 AFIX 0 C13 1 0.203952 0.195623 0.559568 11.00000 0.05073 0.03068 = 0.05459 -0.00142 0.00394 0.01423 AFIX 43 H13 2 0.188626 0.128394 0.582674 11.00000 -1.20000 AFIX 0 C14 1 0.234931 0.299615 0.623529 11.00000 0.04839 0.03960 = 0.02999 -0.00025 -0.00743 0.01938 AFIX 43 H14 2 0.241640 0.303604 0.690382 11.00000 -1.20000 AFIX 0 C15 1 0.165643 0.494833 0.747258 11.00000 0.02654 0.02310 = 0.03371 -0.00298 0.00153 0.00804 C16 1 0.020263 0.463951 0.708798 11.00000 0.03009 0.03210 = 0.03906 0.00116 -0.00721 0.00781 AFIX 43 H16 2 -0.010838 0.465901 0.644122 11.00000 -1.20000 AFIX 0 C17 1 -0.079250 0.430273 0.765192 11.00000 0.02300 0.04485 = 0.06131 0.00925 0.00769 0.01218 AFIX 43 H17 2 -0.178077 0.410007 0.739035 11.00000 -1.20000 AFIX 0 C18 1 -0.034656 0.426218 0.859275 11.00000 0.03819 0.04147 = 0.05192 0.01213 0.01997 0.01331 AFIX 43 H18 2 -0.102974 0.405152 0.897819 11.00000 -1.20000 AFIX 0 C19 1 0.107955 0.452493 0.897346 11.00000 0.03883 0.03046 = 0.03821 0.00023 0.00783 0.00492 AFIX 43 H19 2 0.138225 0.447657 0.961285 11.00000 -1.20000 AFIX 0 C20 1 0.206870 0.486146 0.840995 11.00000 0.02605 0.02488 = 0.03482 -0.00161 -0.00312 0.00624 AFIX 43 H20 2 0.305208 0.503705 0.867013 11.00000 -1.20000 AFIX 0 P1 3 0.301370 0.532871 0.676888 11.00000 0.02345 0.02673 = 0.02450 -0.00061 -0.00099 0.00982 MOLE 2 C21 1 0.658390 0.875772 0.871858 11.00000 0.02636 0.01839 = 0.03508 0.00057 -0.00092 0.00795 C22 1 0.711273 0.893128 0.788269 11.00000 0.03485 0.02730 = 0.03097 -0.00180 0.00062 0.00847 AFIX 43 H22 2 0.662501 0.842112 0.728156 11.00000 -1.20000 AFIX 0 C23 1 0.832077 0.982667 0.792856 11.00000 0.03106 0.03014 = 0.03598 0.00440 0.00704 0.00940 AFIX 43 H23 2 0.863432 0.995234 0.735455 11.00000 -1.20000 AFIX 0 C24 1 0.909779 1.055781 0.881011 11.00000 0.02489 0.02421 = 0.04219 0.00148 0.00462 0.00549 C25 1 0.857484 1.038269 0.963427 11.00000 0.03579 0.02688 = 0.02312 -0.00793 -0.00504 0.01079 AFIX 43 H25 2 0.908627 1.087365 1.023914 11.00000 -1.20000 AFIX 0 C26 1 0.731688 0.950149 0.958689 11.00000 0.02420 0.02953 = 0.03176 0.00040 0.00242 0.00947 AFIX 43 H26 2 0.696150 0.941148 1.015367 11.00000 -1.20000 AFIX 0 C27 1 1.045316 1.147654 0.888646 11.00000 0.03964 0.02615 = 0.04534 -0.00202 0.00131 -0.00126 AFIX 43 H27 2 1.087086 1.197640 0.950125 11.00000 -1.20000 AFIX 0 C28 1 1.114063 1.167805 0.820364 11.00000 0.05834 0.04498 = 0.05247 0.01017 0.00951 -0.00612 AFIX 93 H28A 2 1.077106 1.120458 0.757455 11.00000 -1.20000 H28B 2 1.201243 1.229874 0.833391 11.00000 -1.20000 AFIX 0 C29 1 0.351969 0.803303 0.816286 11.00000 0.02677 0.02532 = 0.02753 -0.00594 -0.00443 0.01200 C30 1 0.376320 0.889604 0.767221 11.00000 0.03161 0.02674 = 0.03941 0.00096 -0.00436 0.00866 AFIX 43 H30 2 0.468644 0.923247 0.755353 11.00000 -1.20000 AFIX 0 C31 1 0.267513 0.926795 0.735621 11.00000 0.05129 0.03609 = 0.05190 0.00651 -0.00131 0.01954 AFIX 43 H31 2 0.285375 0.985333 0.701504 11.00000 -1.20000 AFIX 0 C32 1 0.133278 0.880207 0.752860 11.00000 0.03432 0.03493 = 0.05378 -0.00698 -0.00977 0.01764 AFIX 43 H32 2 0.059609 0.907703 0.732052 11.00000 -1.20000 AFIX 0 C33 1 0.106180 0.793676 0.800335 11.00000 0.03386 0.03558 = 0.03857 -0.00833 0.00181 0.01514 AFIX 43 H33 2 0.012940 0.759464 0.810539 11.00000 -1.20000 AFIX 0 C34 1 0.216415 0.756261 0.833522 11.00000 0.03101 0.02871 = 0.03529 -0.00378 0.00344 0.01226 AFIX 43 H34 2 0.198426 0.698198 0.868136 11.00000 -1.20000 AFIX 0 C35 1 0.476318 0.745805 0.981644 11.00000 0.03023 0.02610 = 0.02029 -0.00313 -0.00258 0.00980 C36 1 0.426844 0.821490 1.034962 11.00000 0.04422 0.03177 = 0.03123 -0.00309 0.00554 0.01374 AFIX 43 H36 2 0.406122 0.879245 1.008655 11.00000 -1.20000 AFIX 0 C37 1 0.407702 0.812405 1.127219 11.00000 0.03663 0.03761 = 0.03255 -0.00494 0.00407 0.01221 AFIX 43 H37 2 0.372208 0.863406 1.163209 11.00000 -1.20000 AFIX 0 C38 1 0.439321 0.731191 1.166395 11.00000 0.03876 0.05764 = 0.03228 0.00647 0.00834 0.01727 AFIX 43 H38 2 0.426711 0.726580 1.229671 11.00000 -1.20000 AFIX 0 C39 1 0.489979 0.654896 1.114390 11.00000 0.03720 0.03130 = 0.03631 0.00535 0.00373 0.00919 AFIX 43 H39 2 0.510999 0.597859 1.141665 11.00000 -1.20000 AFIX 0 C40 1 0.509645 0.662931 1.021716 11.00000 0.02424 0.03080 = 0.03065 0.00291 0.00052 0.00759 AFIX 43 H40 2 0.545645 0.612048 0.986066 11.00000 -1.20000 AFIX 0 P2 3 0.496743 0.753909 0.859482 11.00000 0.02528 0.02466 = 0.02500 0.00051 0.00055 0.01059 HKLF 4 REM 2010src0043 in P-1 REM R1 = 0.0585 for 6475 Fo > 4sig(Fo) and 0.0789 for all 7716 data REM 406 parameters refined using 0 restraints END WGHT 0.0361 18.5512 REM Highest difference peak 3.369, deepest hole -1.990, 1-sigma level 0.207 Q1 1 0.5990 0.5809 0.7578 11.00000 0.05 3.37 Q2 1 0.4567 0.6315 0.7786 11.00000 0.05 2.97 Q3 1 0.5411 0.6209 0.7178 11.00000 0.05 2.55 Q4 1 0.5230 0.5721 0.8213 11.00000 0.05 2.06 Q5 1 0.5573 0.8002 1.3081 11.00000 0.05 1.81