TITL 2008src1195 in C2/c CELL 0.71073 30.8593 6.0109 14.3854 90.000 100.778 90.000 ZERR 4.00 0.0006 0.0001 0.0002 0.000 0.001 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O P CL UNIT 24 48 24 8 24 40 MERG 2 OMIT -3.00 55.00 OMIT 11 1 5 OMIT -13 1 5 OMIT 12 0 10 OMIT -1 1 1 OMIT -3 3 5 OMIT -3 1 5 OMIT 18 2 5 OMIT -4 4 7 OMIT -18 2 5 OMIT -2 0 2 FMAP 2 PLAN 20 SIZE 0.05 0.35 0.40 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.034000 161.279800 FVAR 0.25312 C1 1 0.449002 0.232251 0.815130 11.00000 0.01751 0.03664 = 0.00730 -0.00776 -0.00381 0.00348 AFIX 23 H1A 2 0.423104 0.281501 0.841265 11.00000 -1.20000 H1B 2 0.470320 0.356781 0.820458 11.00000 -1.20000 AFIX 0 C2 1 0.470035 0.033629 0.868844 11.00000 0.01991 0.03078 = 0.01258 0.00535 0.00026 0.00326 AFIX 23 H2A 2 0.494356 -0.022159 0.839026 11.00000 -1.20000 H2B 2 0.447967 -0.086722 0.866666 11.00000 -1.20000 AFIX 0 C3 1 0.488103 0.097167 0.972059 11.00000 0.01327 0.03198 = 0.01895 0.00439 0.00366 0.00174 AFIX 23 H3A 2 0.508818 0.223479 0.973660 11.00000 -1.20000 H3B 2 0.463433 0.146174 1.002337 11.00000 -1.20000 AFIX 0 N1 3 0.397872 0.199736 0.544512 11.00000 0.01176 0.03836 = 0.00969 -0.00456 0.00185 0.00144 N2 3 0.308226 0.215279 0.516585 11.00000 0.01389 0.02904 = 0.00974 -0.00684 0.00467 0.00186 N3 3 0.356816 0.347586 0.685033 11.00000 0.01398 0.03170 = 0.01213 -0.00563 -0.00030 0.00440 O1 4 0.435254 0.166711 0.715420 11.00000 0.01449 0.02368 = 0.01832 -0.00088 -0.00312 0.00541 P1 5 0.401304 0.307508 0.646370 11.00000 0.01161 0.02065 = 0.00976 0.00141 -0.00053 0.00095 P2 5 0.351798 0.155212 0.479037 11.00000 0.01391 0.01880 = 0.00614 -0.00095 0.00106 0.00311 P3 5 0.310425 0.319972 0.618440 11.00000 0.01241 0.01713 = 0.00767 -0.00109 0.00193 0.00227 CL1 6 0.431235 0.605356 0.648309 11.00000 0.03674 0.02865 = 0.02817 0.00873 -0.00303 -0.01319 CL2 6 0.348666 -0.163555 0.439837 11.00000 0.03173 0.01705 = 0.02449 -0.00260 0.01048 0.00259 CL3 6 0.350855 0.305281 0.355059 11.00000 0.02513 0.02598 = 0.01100 0.00575 0.00219 0.00117 CL4 6 0.280032 0.613817 0.604373 11.00000 0.02380 0.01622 = 0.02409 0.00140 0.00491 0.00627 CL5 6 0.272006 0.147400 0.688691 11.00000 0.02237 0.02380 = 0.02116 0.00485 0.00825 -0.00042 HKLF 4 REM 2008src1195 in C2/c REM R1 = 0.0827 for 2804 Fo > 4sig(Fo) and 0.0868 for all 2998 data REM 136 parameters refined using 0 restraints END WGHT 0.0164 140.9140 REM Highest difference peak 1.381, deepest hole -0.854, 1-sigma level 0.221 Q1 1 0.3503 0.1569 0.3418 11.00000 0.05 1.38 Q2 1 0.3537 -0.1557 0.3783 11.00000 0.05 1.23 Q3 1 0.3080 0.6680 0.7213 11.00000 0.05 1.20 Q4 1 0.4001 0.6966 0.7540 11.00000 0.05 1.20 Q5 1 0.3558 0.2878 0.7611 11.00000 0.05 1.14 Q6 1 0.2295 0.3627 0.7179 11.00000 0.05 1.13 Q7 1 0.3049 0.6749 0.5156 11.00000 0.05 1.08 Q8 1 0.3502 -0.1647 0.5753 11.00000 0.05 1.06 Q9 1 0.2720 0.8602 0.5809 11.00000 0.05 1.05 Q10 1 0.3506 0.1469 0.5431 11.00000 0.05 1.05 Q11 1 0.2783 0.3960 0.5048 11.00000 0.05 0.97 Q12 1 0.4286 0.4100 0.7473 11.00000 0.05 0.95 Q13 1 0.4272 0.4023 0.5553 11.00000 0.05 0.89 Q14 1 0.3542 -0.3167 0.4577 11.00000 0.05 0.89 Q15 1 0.4716 0.0421 0.9242 11.00000 0.05 0.85 Q16 1 0.3996 0.7005 0.5541 11.00000 0.05 0.84 Q17 1 0.2764 0.3915 0.7020 11.00000 0.05 0.83 Q18 1 0.4406 -0.1193 0.7241 11.00000 0.05 0.73 Q19 1 0.4394 0.6690 0.7659 11.00000 0.05 0.73 Q20 1 0.5306 0.0696 0.9647 11.00000 0.05 0.69