TITL 2008src0131 in P2(1)/n CELL 0.71073 7.9919 9.1538 17.7888 90.000 98.160 90.000 ZERR 2.00 0.0004 0.0005 0.0007 0.000 0.003 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N S UNIT 56 64 4 8 MERG 2 OMIT -3.00 55.00 TEMP -153 ACTA SIZE 0.25 0.04 0.01 FMAP 2 PLAN 20 BOND L.S. 4 WGHT 0.000000 6.405000 FVAR 0.43579 C1 1 0.482262 -0.038264 -0.078811 11.00000 0.02392 0.02622 = 0.01635 -0.00099 0.00164 -0.00411 AFIX 43 H1 2 0.470507 -0.064541 -0.130960 11.00000 -1.20000 AFIX 0 C2 1 0.425698 0.095697 -0.055901 11.00000 0.01931 0.02796 = 0.01783 0.00278 0.00280 -0.00274 C3 1 0.443243 0.132476 0.022530 11.00000 0.02115 0.02458 = 0.01722 -0.00227 0.00344 -0.00189 C4 1 0.312511 0.317537 -0.066886 11.00000 0.01939 0.02539 = 0.01774 0.00206 0.00239 -0.00504 C5 1 0.236826 0.447136 -0.103059 11.00000 0.02117 0.02420 = 0.01659 0.00299 -0.00084 -0.00070 C6 1 0.122856 0.621478 -0.202796 11.00000 0.03651 0.02871 = 0.02739 0.00143 -0.00278 0.00180 AFIX 43 H6 2 0.082692 0.673647 -0.247929 11.00000 -1.20000 AFIX 0 C7 1 0.125417 0.676476 -0.131689 11.00000 0.03354 0.02270 = 0.02520 -0.00024 0.00154 0.00104 AFIX 43 H7 2 0.088120 0.772385 -0.122185 11.00000 -1.20000 AFIX 0 C8 1 0.188532 0.578269 -0.073092 11.00000 0.01929 0.02794 = 0.02235 -0.00340 0.00302 -0.00391 C9 1 0.202373 0.612992 0.010630 11.00000 0.02224 0.02420 = 0.01951 -0.00151 0.00032 -0.00088 AFIX 23 H9A 2 0.322523 0.605277 0.033338 11.00000 -1.20000 H9B 2 0.138591 0.538303 0.035120 11.00000 -1.20000 AFIX 0 C10 1 0.137049 0.764113 0.028943 11.00000 0.02506 0.02542 = 0.02384 -0.00266 0.00268 -0.00140 AFIX 23 H10A 2 0.014432 0.769915 0.010409 11.00000 -1.20000 H10B 2 0.194656 0.839331 0.001912 11.00000 -1.20000 AFIX 0 C11 1 0.167246 0.796222 0.114239 11.00000 0.02323 0.02807 = 0.02427 0.00124 0.00458 0.00053 AFIX 23 H11A 2 0.114894 0.718185 0.141604 11.00000 -1.20000 H11B 2 0.290265 0.795971 0.132291 11.00000 -1.20000 AFIX 0 C12 1 0.092986 0.944032 0.132382 11.00000 0.03323 0.02566 = 0.02609 0.00203 0.00423 -0.00002 AFIX 23 H12A 2 -0.031637 0.935454 0.126918 11.00000 -1.20000 H12B 2 0.120593 1.016955 0.094919 11.00000 -1.20000 AFIX 0 C13 1 0.158730 0.999356 0.212662 11.00000 0.03593 0.03094 = 0.02908 -0.00195 0.00511 0.00405 AFIX 23 H13A 2 0.281831 1.016912 0.216201 11.00000 -1.20000 H13B 2 0.104229 1.094274 0.220330 11.00000 -1.20000 AFIX 0 C14 1 0.128274 0.898311 0.275431 11.00000 0.07295 0.03940 = 0.03394 0.00375 0.01425 0.01429 AFIX 137 H14A 2 0.008881 0.869824 0.268795 11.00000 -1.50000 H14B 2 0.157209 0.947947 0.324362 11.00000 -1.50000 H14C 2 0.198782 0.810979 0.274250 11.00000 -1.50000 AFIX 0 N1 3 0.351972 0.203512 -0.104520 11.00000 0.01961 0.02535 = 0.01794 -0.00073 0.00171 -0.00165 S1 4 0.362271 0.305134 0.032811 11.00000 0.02620 0.02312 = 0.01827 -0.00101 0.00242 0.00179 S2 4 0.200102 0.448100 -0.201446 11.00000 0.03475 0.02642 = 0.01803 -0.00033 0.00042 0.00013 HKLF 4 REM 2008src0131 in P2(1)/n REM R1 = 0.0916 for 2153 Fo > 4sig(Fo) and 0.1282 for all 2926 data REM 155 parameters refined using 0 restraints END WGHT 0.0000 6.3448 REM Highest difference peak 0.438, deepest hole -0.453, 1-sigma level 0.103 Q1 1 0.1759 0.4637 -0.1594 11.00000 0.05 0.44 Q2 1 0.3661 0.3369 -0.0235 11.00000 0.05 0.42 Q3 1 0.4447 -0.1946 -0.1447 11.00000 0.05 0.42 Q4 1 0.0372 0.7893 0.3313 11.00000 0.05 0.41 Q5 1 0.0403 0.8126 0.3145 11.00000 0.05 0.41 Q6 1 0.2159 0.3111 -0.2147 11.00000 0.05 0.40 Q7 1 0.1817 0.2154 0.0440 11.00000 0.05 0.40 Q8 1 0.3174 -0.1944 -0.1690 11.00000 0.05 0.39 Q9 1 0.0714 0.4603 -0.0674 11.00000 0.05 0.38 Q10 1 0.3859 -0.0611 -0.1505 11.00000 0.05 0.37 Q11 1 0.2328 0.2433 -0.1516 11.00000 0.05 0.36 Q12 1 0.1686 1.0474 0.0805 11.00000 0.05 0.35 Q13 1 0.4836 0.0445 -0.0721 11.00000 0.05 0.35 Q14 1 0.0487 0.9441 0.2074 11.00000 0.05 0.34 Q15 1 0.4382 0.1217 -0.0183 11.00000 0.05 0.34 Q16 1 -0.0476 0.8184 0.2135 11.00000 0.05 0.33 Q17 1 0.2125 0.5572 -0.1793 11.00000 0.05 0.32 Q18 1 -0.0363 0.6364 -0.1313 11.00000 0.05 0.32 Q19 1 0.3151 0.5612 -0.2092 11.00000 0.05 0.32 Q20 1 0.4538 0.3994 -0.1040 11.00000 0.05 0.32