TITL 2006src0700 in Pbca CELL 0.71073 13.0288 12.2797 18.0331 90.000 90.000 90.000 ZERR 8.00 0.0004 0.0004 0.0005 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O P CL BR UNIT 24 32 32 32 24 32 8 MERG 2 OMIT -3.00 55.00 OMIT 0 2 1 OMIT 1 1 1 OMIT 2 0 0 OMIT 0 8 20 FMAP 2 PLAN 20 SIZE 0.10 0.25 0.50 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.046100 5.362400 FVAR 0.19892 MOLE 1 C1 1 0.220035 0.067271 0.323063 11.00000 0.02047 0.02260 = 0.01369 0.00143 -0.00297 -0.00331 AFIX 23 H1A 2 0.147322 0.047293 0.331366 11.00000 -1.20000 H1B 2 0.241061 0.039091 0.273921 11.00000 -1.20000 AFIX 0 C2 1 0.231809 0.190776 0.324915 11.00000 0.01527 0.01887 = 0.01233 -0.00054 -0.00520 0.00144 C3 1 0.207377 0.237754 0.400563 11.00000 0.02658 0.01998 = 0.01438 0.00289 -0.00314 0.00495 AFIX 23 H3A 2 0.218457 0.317510 0.400110 11.00000 -1.20000 H3B 2 0.134531 0.223785 0.412950 11.00000 -1.20000 AFIX 0 N1 3 0.370368 0.025575 0.506261 11.00000 0.01550 0.03430 = 0.02105 0.01251 0.00112 -0.00234 N2 3 0.254578 -0.054504 0.619793 11.00000 0.01368 0.03036 = 0.01442 0.00759 0.00164 0.00223 N3 3 0.163139 0.019827 0.494610 11.00000 0.01720 0.03399 = 0.01539 0.00597 -0.00397 -0.00263 N4 3 0.340571 0.222854 0.302244 11.00000 0.02154 0.02764 = 0.01379 0.00574 -0.00230 -0.00386 O1 4 0.272931 0.187911 0.455523 11.00000 0.03053 0.01815 = 0.01294 0.00086 -0.00622 -0.00086 O2 4 0.283564 0.019686 0.380327 11.00000 0.02797 0.01299 = 0.01542 0.00104 0.00143 0.00386 O3 4 0.389838 0.157323 0.265720 11.00000 0.02261 0.04304 = 0.03292 0.00042 0.00977 -0.00012 O4 4 0.369960 0.313518 0.320120 11.00000 0.03675 0.02744 = 0.05081 0.00355 -0.00287 -0.01768 P1 5 0.270629 0.059640 0.463030 11.00000 0.01831 0.01798 = 0.01271 0.00327 -0.00025 -0.00122 P2 5 0.364014 -0.035191 0.583137 11.00000 0.01212 0.02043 = 0.01503 0.00466 0.00037 -0.00004 P3 5 0.153543 -0.036069 0.572831 11.00000 0.01233 0.01763 = 0.01502 0.00047 0.00042 -0.00116 CL1 6 0.437003 -0.177689 0.573259 11.00000 0.02466 0.02399 = 0.02261 0.00274 0.00604 0.00554 CL2 6 0.450536 0.042935 0.656748 11.00000 0.02318 0.03161 = 0.02864 -0.00265 -0.00737 -0.00365 CL3 6 0.080745 -0.178339 0.562269 11.00000 0.02419 0.02025 = 0.03552 -0.00895 0.00697 -0.00529 CL4 6 0.053805 0.046485 0.635204 11.00000 0.01671 0.02114 = 0.02504 -0.00567 0.00232 0.00120 BR1 7 0.141260 0.255789 0.253864 11.00000 0.03125 0.04168 = 0.01958 -0.00013 -0.01071 0.01519 HKLF 4 1.0 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 -1.00 REM 2006src0700 in Pbca REM R1 = 0.0384 for 2642 Fo > 4sig(Fo) and 0.0559 for all 3290 data REM 172 parameters refined using 0 restraints END WGHT 0.0461 5.3605 REM Highest difference peak 2.351, deepest hole -0.851, 1-sigma level 0.125 Q1 1 0.3516 0.2618 0.2505 11.00000 0.05 2.35 Q2 1 0.2106 0.0571 0.4636 11.00000 0.05 0.86 Q3 1 0.4492 0.0444 0.6217 11.00000 0.05 0.60 Q4 1 0.0912 0.1328 0.2659 11.00000 0.05 0.46 Q5 1 0.2070 0.1924 0.4460 11.00000 0.05 0.46 Q6 1 0.1228 0.3004 0.3271 11.00000 0.05 0.46 Q7 1 0.2186 0.0189 0.3799 11.00000 0.05 0.44 Q8 1 0.3223 0.0419 0.5018 11.00000 0.05 0.41 Q9 1 0.2181 0.3624 0.1883 11.00000 0.05 0.40 Q10 1 0.2230 0.2088 0.3615 11.00000 0.05 0.39 Q11 1 0.2963 0.0761 0.3204 11.00000 0.05 0.38 Q12 1 0.4140 0.0613 0.6725 11.00000 0.05 0.37 Q13 1 0.0561 0.2911 0.4307 11.00000 0.05 0.36 Q14 1 0.5348 0.1780 0.6654 11.00000 0.05 0.36 Q15 1 0.0029 -0.3056 0.5983 11.00000 0.05 0.36 Q16 1 0.0545 0.3031 0.3689 11.00000 0.05 0.36 Q17 1 0.5155 -0.0969 0.6386 11.00000 0.05 0.35 Q18 1 0.1821 0.2117 0.3077 11.00000 0.05 0.34 Q19 1 0.0522 -0.1774 0.5863 11.00000 0.05 0.34 Q20 1 0.2324 0.1385 0.3207 11.00000 0.05 0.33