TITL 00SRC180R in Pccn CELL 0.71073 7.4172 21.2420 5.6592 90.000 90.000 90.000 ZERR 4.00 0.0004 0.0006 0.0017 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, 1/2 - Y, Z SYMM 1/2 + X, - Y, 1/2 - Z SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H S UNIT 40 32 8 MERG 2 OMIT 1 2 3 SHEL 7 0.84 FMAP 2 PLAN 20 SIZE 0.02 0.20 0.25 ACTA BOND $H L.S. 4 TEMP -123.00 WGHT 0.070700 0.078100 FVAR 0.34420 C1 1 0.927918 0.357398 0.053293 11.00000 0.01947 0.02996 = 0.02541 -0.00058 -0.00040 -0.00163 C2 1 0.985574 0.415669 0.123310 11.00000 0.01865 0.02641 = 0.02766 -0.00186 0.00105 0.00216 C3 1 1.075004 0.412878 0.347233 11.00000 0.02590 0.02931 = 0.02788 -0.00305 -0.00128 -0.00030 C4 1 1.084198 0.352771 0.438150 11.00000 0.01969 0.03191 = 0.02021 -0.00066 -0.00164 0.00236 C5 1 0.962893 0.471885 -0.021065 11.00000 0.02244 0.03504 = 0.02866 -0.00028 -0.00119 0.00205 S1 3 0.985194 0.299829 0.251787 11.00000 0.02952 0.02471 = 0.03150 0.00070 0.00088 -0.00191 H1 2 0.865769 0.347034 -0.080556 11.00000 0.02140 H3 2 1.122911 0.452002 0.435874 11.00000 0.04749 H4 2 1.123213 0.341660 0.566568 11.00000 0.02505 H5 2 0.891228 0.466188 -0.163005 11.00000 0.05192 HKLF 4 1.0 0.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 REM 00SRC180R in Pccn REM R1 = 0.0423 for 606 Fo > 4sig(Fo) and 0.0582 for all 775 data REM 71 parameters refined using 0 restraints END WGHT 0.0730 0.0119 REM Highest difference peak 0.440, deepest hole -0.372, 1-sigma level 0.068 Q1 1 1.0091 0.4726 0.5306 11.00000 0.05 0.44 Q2 1 0.9891 0.4156 0.3814 11.00000 0.05 0.34 Q3 1 0.9069 0.4120 0.1610 11.00000 0.05 0.25 Q4 1 0.9554 0.3382 0.1201 11.00000 0.05 0.23 Q5 1 1.0571 0.2426 0.2599 11.00000 0.05 0.20 Q6 1 1.0462 0.2492 0.1149 11.00000 0.05 0.20 Q7 1 1.0336 0.3685 0.4492 11.00000 0.05 0.18 Q8 1 0.9199 0.2484 0.4014 11.00000 0.05 0.17 Q9 1 1.0457 0.4216 -0.0905 11.00000 0.05 0.16 Q10 1 0.9665 0.4120 0.5843 11.00000 0.05 0.16 Q11 1 1.0235 0.3089 0.6344 11.00000 0.05 0.16 Q12 1 1.0564 0.4116 0.1651 11.00000 0.05 0.16 Q13 1 0.9713 0.3078 -0.1097 11.00000 0.05 0.16 Q14 1 1.0985 0.3680 -0.1446 11.00000 0.05 0.16 Q15 1 0.9912 0.3809 0.0422 11.00000 0.05 0.15 Q16 1 1.0780 0.3166 0.8517 11.00000 0.05 0.15 Q17 1 1.0627 0.4109 0.5811 11.00000 0.05 0.15 Q18 1 0.8580 0.4433 0.3522 11.00000 0.05 0.14 Q19 1 1.2102 0.3248 0.5805 11.00000 0.05 0.14 Q20 1 1.1169 0.3510 0.6698 11.00000 0.05 0.14