TITL 2008src0980 in P-1 CELL 0.71073 8.1291 10.8097 11.8595 109.321 103.396 100.002 ZERR 2.00 0.0003 0.0004 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H N O SI CL UNIT 28 32 4 4 2 4 MERG 2 OMIT -3.00 55.00 OMIT 0 -1 2 OMIT -1 -1 2 OMIT -1 0 2 OMIT 0 -2 4 SHEL 7 0.77 DFIX 1.65 0.02 C6 CL6 C26 CL26 DFIX 1.45 0.02 C6 C8 C26 C28 SIMU C2 C3 C4 C5 C6 C8 DELU C2 C3 C4 C5 C6 C8 FMAP 2 PLAN 10 SIZE 0.06 0.13 0.22 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.088000 0.010400 EXTI 0.015943 FVAR 7.87068 0.44717 0.38232 PART 1 C28 1 0.212374 0.269648 -0.200168 21.00000 0.02018 0.02987 = 0.02151 0.00865 0.00705 0.00649 AFIX 137 H28A 2 0.236062 0.295316 -0.267922 21.00000 -1.50000 H28B 2 0.135143 0.320495 -0.164924 21.00000 -1.50000 H28C 2 0.154995 0.171712 -0.233703 21.00000 -1.50000 AFIX 0 CL26 6 0.178987 0.276545 -0.204400 -21.00000 0.04441 0.07513 = 0.03839 0.03292 0.00246 0.00686 PART 2 C8 1 0.283242 0.438249 0.560412 -31.00000 0.07237 0.04036 = 0.03676 -0.00847 0.02527 0.00459 AFIX 137 H8A 2 0.259741 0.480165 0.639852 -31.00000 -1.50000 H8B 2 0.321865 0.508872 0.530152 -31.00000 -1.50000 H8C 2 0.375591 0.392405 0.573792 -31.00000 -1.50000 AFIX 0 CL6 6 0.292856 0.463631 0.583912 31.00000 0.03931 0.03021 = 0.01830 0.00163 0.00707 0.00179 PART 0 C2 1 0.013910 0.168533 0.257238 11.00000 0.02981 0.02928 = 0.02767 0.01230 0.00939 0.00923 C3 1 -0.154886 0.139972 0.268899 11.00000 0.02803 0.04142 = 0.03520 0.01592 0.01148 0.00704 AFIX 43 H3 2 -0.249901 0.072545 0.201179 11.00000 -1.20000 AFIX 0 C4 1 -0.180082 0.211401 0.380139 11.00000 0.03303 0.05121 = 0.04064 0.02428 0.01669 0.01707 AFIX 43 H4 2 -0.293768 0.192596 0.389237 11.00000 -1.20000 AFIX 0 C5 1 -0.042234 0.310786 0.479756 11.00000 0.04245 0.04310 = 0.03120 0.01466 0.01881 0.01773 AFIX 43 H5 2 -0.061339 0.359368 0.556318 11.00000 -1.20000 AFIX 0 C6 1 0.121371 0.337792 0.466181 11.00000 0.03988 0.02865 = 0.02311 0.01105 0.01074 0.01030 C7 1 0.317597 0.285958 0.332505 11.00000 0.02816 0.03603 = 0.02514 0.01171 0.00981 0.00572 AFIX 23 H7A 2 0.405552 0.266704 0.392866 11.00000 -1.20000 H7B 2 0.360602 0.381711 0.342700 11.00000 -1.20000 AFIX 0 C22 1 0.530024 0.290221 0.091634 11.00000 0.03295 0.02755 = 0.02572 0.00746 0.01191 0.00868 C23 1 0.690373 0.347199 0.079710 11.00000 0.03280 0.03107 = 0.03857 0.01116 0.01601 0.00563 AFIX 43 H23 2 0.797783 0.363670 0.142230 11.00000 -1.20000 AFIX 0 C24 1 0.690945 0.378673 -0.021959 11.00000 0.04077 0.03756 = 0.04741 0.01688 0.02434 0.00843 AFIX 43 H24 2 0.799720 0.416851 -0.030275 11.00000 -1.20000 AFIX 0 C25 1 0.534345 0.355890 -0.114562 11.00000 0.05544 0.05113 = 0.04250 0.02299 0.02473 0.01297 AFIX 43 H25 2 0.536359 0.377766 -0.185585 11.00000 -1.20000 AFIX 0 C26 1 0.377822 0.301599 -0.101656 11.00000 0.04821 0.03846 = 0.03079 0.01436 0.01548 0.01180 C27 1 0.215887 0.215077 0.026690 11.00000 0.02815 0.02971 = 0.02325 0.00568 0.00876 0.00731 AFIX 23 H27A 2 0.138120 0.134194 -0.047561 11.00000 -1.20000 H27B 2 0.150788 0.284803 0.045594 11.00000 -1.20000 AFIX 0 C31 1 0.327074 -0.003031 0.134973 11.00000 0.03664 0.03914 = 0.04590 0.01751 0.01681 0.01357 AFIX 137 H31A 2 0.399460 -0.004039 0.213060 11.00000 -1.50000 H31B 2 0.388929 -0.021406 0.072009 11.00000 -1.50000 H31C 2 0.214976 -0.073239 0.103505 11.00000 -1.50000 AFIX 0 N1 3 0.148181 0.264514 0.356501 11.00000 0.02879 0.02881 = 0.02408 0.01117 0.00908 0.00708 N21 3 0.376349 0.269684 0.000832 11.00000 0.03434 0.02615 = 0.02502 0.00790 0.01220 0.00794 O2 4 0.052027 0.107718 0.156334 11.00000 0.02560 0.03701 = 0.02575 0.00702 0.00934 0.00199 O22 4 0.512723 0.254260 0.182832 11.00000 0.02753 0.04059 = 0.02575 0.01367 0.00937 0.00573 SI1 5 0.285113 0.166740 0.165945 11.00000 0.02529 0.03107 = 0.02449 0.00956 0.00867 0.00573 CL2 6 1.155226 0.517208 0.243674 11.00000 0.05233 0.03469 = 0.03755 0.01348 0.02514 0.01056 HKLF 4 REM 2008src0980 in P-1 REM R1 = 0.0560 for 3002 Fo > 4sig(Fo) and 0.0808 for all 4196 data REM 214 parameters refined using 43 restraints END WGHT 0.0881 0.0000 REM Highest difference peak 0.513, deepest hole -0.320, 1-sigma level 0.077 Q1 1 -0.1763 -0.0234 -0.4603 11.00000 0.05 0.51 Q2 1 0.2990 0.0430 0.4875 11.00000 0.05 0.34 Q3 1 0.3079 0.0725 0.4662 11.00000 0.05 0.33 Q4 1 -0.2045 0.0415 -0.3954 11.00000 0.05 0.32 Q5 1 0.2503 0.0928 -0.4574 11.00000 0.05 0.32 Q6 1 0.4619 -0.0126 0.1518 11.00000 0.05 0.31 Q7 1 -0.3838 0.0014 0.5204 11.00000 0.05 0.30 Q8 1 0.4999 0.4360 0.3807 11.00000 0.05 0.29 Q9 1 -0.3438 0.2040 0.2975 11.00000 0.05 0.27 Q10 1 0.3975 0.1188 0.5627 11.00000 0.05 0.27