TITL 2008lsh144 in P2(1)2(1)2 CELL 0.71073 11.5691 11.5772 4.6662 90.000 90.000 90.000 ZERR 2.00 0.0004 0.0004 0.0001 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, Z SYMM 1/2 - X, 1/2 + Y, - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O BR UNIT 26 20 4 2 4 MERG 2 OMIT -3.00 55.00 TWIN EADP C1 C1B EADP C2 C2B EADP C3 C3B EADP C4 C4B EADP C5 C5B EADP C6 C6B EADP C7 C7B EADP N1 N1B EADP O1 O1B EQIV $1 x, y, z-1 EQIV $2 x, y, z+1 HTAB N1 O1_$1 HTAB N1B O1B_$2 FMAP 2 PLAN 5 SIZE 0.02 0.02 0.30 ACTA HTAB 2.00000 BOND $H L.S. 8 TEMP -153.00 WGHT 0.014000 0.825900 BASF 0.48360 FVAR 0.76896 0.86776 PART 1 C1 1 0.086488 0.306360 0.800205 21.00000 0.01772 0.01487 = 0.01103 -0.00119 -0.00245 0.00171 C2 1 0.188645 0.257944 0.697075 21.00000 0.01662 0.01697 = 0.01238 -0.00347 -0.00104 -0.00359 C3 1 0.225185 0.149596 0.791092 21.00000 0.01983 0.01949 = 0.01802 -0.00536 -0.00245 0.01001 AFIX 43 H3 2 0.292250 0.115021 0.710822 21.00000 -1.20000 AFIX 0 C4 1 0.163463 0.092885 1.001211 21.00000 0.02870 0.01220 = 0.02697 0.00066 -0.00326 0.00220 AFIX 43 H4 2 0.189531 0.020359 1.071162 21.00000 -1.20000 AFIX 0 C5 1 0.063341 0.141845 1.110201 21.00000 0.02641 0.01548 = 0.01640 0.00193 -0.00141 -0.00561 AFIX 43 H5 2 0.021285 0.102782 1.255750 21.00000 -1.20000 AFIX 0 C6 1 0.024249 0.246750 1.009217 21.00000 0.01741 0.01789 = 0.01767 -0.00232 0.00042 0.00126 AFIX 43 H6 2 -0.045441 0.278594 1.082380 21.00000 -1.20000 AFIX 0 C7 1 0.000000 0.500000 0.844411 20.50000 0.01792 0.01515 = 0.00841 0.00000 0.00000 -0.00252 N1 3 0.045567 0.412875 0.684902 21.00000 0.02561 0.01783 = 0.00991 -0.00156 0.00151 0.00709 AFIX 43 H1N 2 0.050104 0.422870 0.498288 21.00000 -1.20000 AFIX 0 O1 4 0.000000 0.500000 1.109327 20.50000 0.02836 0.01540 = 0.00639 0.00000 0.00000 0.00798 BR1 5 0.281616 0.338641 0.430103 21.00000 0.02165 0.02645 = 0.01736 -0.00171 0.00322 -0.00259 PART 2 AFIX 66 SAME C1 > BR1 C1B 1 0.087581 0.307274 1.195063 -21.00000 0.01772 0.01487 = 0.01103 -0.00119 -0.00245 0.00171 C2B 1 0.188397 0.259585 1.305779 -21.00000 0.01662 0.01697 = 0.01238 -0.00347 -0.00104 -0.00359 C3B 1 0.225350 0.151590 1.213328 -21.00000 0.01983 0.01949 = 0.01802 -0.00536 -0.00245 0.01001 AFIX 43 H3B 2 0.294254 0.118998 1.288998 -21.00000 -1.20000 AFIX 65 C4B 1 0.161488 0.091282 1.010160 -21.00000 0.02870 0.01220 = 0.02697 0.00066 -0.00326 0.00220 AFIX 43 H4B 2 0.186745 0.017472 0.946974 -21.00000 -1.20000 AFIX 65 C5B 1 0.060672 0.138969 0.899442 -21.00000 0.02641 0.01548 = 0.01640 0.00193 -0.00141 -0.00561 AFIX 43 H5B 2 0.017025 0.097751 0.760586 -21.00000 -1.20000 AFIX 65 C6B 1 0.023717 0.246965 0.991891 -21.00000 0.01741 0.01789 = 0.01767 -0.00232 0.00042 0.00126 AFIX 43 H6B 2 -0.045186 0.279557 0.916220 -21.00000 -1.20000 AFIX 0 C7B 1 0.000000 0.500000 1.164435 -20.50000 0.01792 0.01515 = 0.00841 0.00000 0.00000 -0.00252 N1B 3 0.047713 0.413072 1.316482 -21.00000 0.02561 0.01783 = 0.00991 -0.00156 0.00151 0.00709 AFIX 43 H1NB 2 0.054691 0.422272 1.502885 -21.00000 -1.20000 AFIX 0 O1B 4 0.000000 0.500000 0.901007 -20.50000 0.02836 0.01540 = 0.00639 0.00000 0.00000 0.00798 BR1B 5 0.278638 0.344160 1.567880 -21.00000 0.02907 0.02813 = 0.02390 0.00508 -0.00554 -0.00528 HKLF 4 1 0 1 0 0 0 1 1 0 0 REM 2008lsh144 in P2(1)2(1)2 REM R1 = 0.0276 for 1376 Fo > 4sig(Fo) and 0.0295 for all 1415 data REM 105 parameters refined using 22 restraints END WGHT 0.0121 0.8602 REM Highest difference peak 0.374, deepest hole -0.372, 1-sigma level 0.082 Q1 1 0.2834 0.2487 0.6335 11.00000 0.05 0.37 Q2 1 0.1560 0.3399 1.4077 11.00000 0.05 0.33 Q3 1 0.2815 0.3293 1.7434 11.00000 0.05 0.33 Q4 1 0.2850 -0.0027 1.4502 11.00000 0.05 0.32 Q5 1 0.2388 0.3904 0.4177 11.00000 0.05 0.30