TITL 04src0076 in P2(1)/n CELL 0.71073 10.8197 11.9252 11.2662 90.000 92.577 90.000 ZERR 4.00 0.0005 0.0007 0.0006 0.000 0.004 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N F P UNIT 48 68 8 24 4 MERG 2 FMAP 2 PLAN 10 SIZE 0.40 0.60 0.60 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.063700 0.321400 EXTI 0.068880 FVAR 0.64140 MOLE 1 C1 1 0.520864 -0.115388 0.380822 11.00000 0.02962 0.02540 = 0.01962 -0.00437 -0.00251 -0.00153 C2 1 0.576951 -0.187165 0.464233 11.00000 0.03325 0.02872 = 0.03220 -0.00514 -0.00595 0.00104 AFIX 43 H2 2 0.659541 -0.212769 0.457931 11.00000 -1.20000 AFIX 0 C3 1 0.505539 -0.218798 0.556377 11.00000 0.04479 0.02929 = 0.03545 0.00470 -0.00909 -0.00529 AFIX 43 H3 2 0.540462 -0.266971 0.616089 11.00000 -1.20000 AFIX 0 C4 1 0.384177 -0.182919 0.565402 11.00000 0.04406 0.03897 = 0.02919 0.00553 0.00181 -0.01494 AFIX 43 H4 2 0.338743 -0.207622 0.630720 11.00000 -1.20000 AFIX 0 C5 1 0.327963 -0.112897 0.482843 11.00000 0.02955 0.03527 = 0.03223 -0.00446 0.00022 -0.00651 AFIX 43 H5 2 0.244779 -0.088815 0.488816 11.00000 -1.20000 AFIX 0 C6 1 0.399438 -0.079304 0.390250 11.00000 0.02970 0.02434 = 0.02146 -0.00397 -0.00182 -0.00485 C7 1 0.475103 0.000232 0.234270 11.00000 0.03626 0.03334 = 0.01973 -0.00091 -0.00183 0.00060 AFIX 43 H7 2 0.482098 0.044560 0.164831 11.00000 -1.20000 AFIX 0 C8 1 0.689110 -0.074557 0.237644 11.00000 0.03158 0.06246 = 0.03453 -0.00360 0.00780 0.00434 AFIX 137 H8A 2 0.701681 -0.151485 0.210069 11.00000 -1.50000 H8B 2 0.750147 -0.057211 0.301926 11.00000 -1.50000 H8C 2 0.699040 -0.022286 0.171631 11.00000 -1.50000 AFIX 0 C9 1 0.257820 0.054821 0.273714 11.00000 0.03280 0.03119 = 0.03164 -0.00234 -0.00197 0.00784 AFIX 23 H9A 2 0.274925 0.126813 0.233887 11.00000 -1.20000 H9B 2 0.221188 0.072119 0.350563 11.00000 -1.20000 AFIX 0 C10 1 0.165161 -0.011547 0.197022 11.00000 0.03502 0.02812 = 0.02758 0.00148 -0.00364 0.00179 AFIX 13 H10 2 0.168213 -0.091442 0.223950 11.00000 -1.20000 AFIX 0 C11 1 0.198248 -0.007952 0.067008 11.00000 0.04018 0.03902 = 0.02874 -0.00131 -0.00531 0.00320 AFIX 137 H11A 2 0.192565 0.069425 0.037975 11.00000 -1.50000 H11B 2 0.140621 -0.055347 0.019874 11.00000 -1.50000 H11C 2 0.282835 -0.035624 0.059570 11.00000 -1.50000 AFIX 0 C12 1 0.035615 0.032660 0.213393 11.00000 0.03305 0.05506 = 0.03513 -0.00143 -0.00361 0.00457 AFIX 137 H12A 2 0.014859 0.024154 0.296692 11.00000 -1.50000 H12B 2 -0.023611 -0.009750 0.162640 11.00000 -1.50000 H12C 2 0.031881 0.112142 0.191425 11.00000 -1.50000 AFIX 0 N1 3 0.564931 -0.063690 0.281207 11.00000 0.02661 0.03467 = 0.02330 -0.00284 0.00069 0.00152 N2 3 0.374892 -0.005623 0.296304 11.00000 0.02643 0.02588 = 0.02102 -0.00242 -0.00178 0.00041 F1 4 0.138136 0.294294 0.605442 11.00000 0.03673 0.04793 = 0.03892 -0.00726 -0.00464 -0.00052 F2 4 0.085931 0.122295 0.534296 11.00000 0.06045 0.03261 = 0.05032 0.00283 0.00127 0.00618 F3 4 0.122796 0.262568 0.407127 11.00000 0.04052 0.04152 = 0.03865 -0.00647 0.01378 -0.00428 F4 4 -0.071745 0.199444 0.423818 11.00000 0.03470 0.05875 = 0.04169 -0.01189 -0.00060 -0.00663 F5 4 -0.017722 0.370985 0.493850 11.00000 0.05614 0.03817 = 0.03126 -0.00157 0.00239 0.01467 F6 4 -0.056033 0.231180 0.621754 11.00000 0.04629 0.05823 = 0.03545 0.00077 0.01490 -0.00624 P1 5 0.033242 0.245536 0.514023 11.00000 0.03015 0.03321 = 0.02983 -0.00159 0.00400 0.00079 HKLF 4 1.0 1.00 0.00 0.00 0.00 0.00 1.00 0.00 -1.00 0.00 REM 04src0076 in P2(1)/n REM R1 = 0.0386 for 1366 Fo > 4sig(Fo) and 0.0408 for all 1469 data REM 194 parameters refined using 0 restraints END WGHT 0.0646 0.3124 REM Highest difference peak 0.294, deepest hole -0.327, 1-sigma level 0.117 Q1 1 0.7318 -0.0177 0.2371 11.00000 0.05 0.28 Q2 1 0.1576 0.0475 0.0147 11.00000 0.05 0.28 Q3 1 0.4399 -0.1802 0.5741 11.00000 0.05 0.28 Q4 1 0.6054 -0.2037 0.4392 11.00000 0.05 0.28 Q5 1 0.5577 -0.1667 0.4185 11.00000 0.05 0.27 Q6 1 0.5344 -0.2119 0.4855 11.00000 0.05 0.27 Q7 1 0.4768 -0.1174 0.3771 11.00000 0.05 0.26 Q8 1 0.7007 -0.0731 0.2110 11.00000 0.05 0.25 Q9 1 0.1710 0.0037 -0.1058 11.00000 0.05 0.25 Q10 1 0.1864 0.0182 -0.0815 11.00000 0.05 0.25