TITL 2006src0567 in Cc CELL 0.71073 14.8296 6.0926 15.4113 90.000 109.500 90.000 ZERR 4.00 0.0009 0.0003 0.0012 0.000 0.003 0.000 LATT -7 SYMM X, - Y, 1/2 + Z SFAC C H N O P CL UNIT 16 32 12 8 12 16 MERG 2 OMIT -3.00 55.00 OMIT -2 0 0 OMIT -1 1 3 OMIT -2 4 4 ISOR 0.01 C2 C4 FMAP 2 PLAN 10 SIZE 0.20 0.20 0.40 ACTA BOND L.S. 4 TEMP -153.00 WGHT 0.071700 17.659700 FVAR 0.38493 C1 1 1.095147 -0.781821 1.045250 11.00000 0.01415 0.01657 = 0.03462 -0.00661 0.01002 -0.00012 AFIX 23 H1A 2 1.108796 -0.940309 1.042739 11.00000 -1.20000 H1B 2 1.043278 -0.766348 1.071899 11.00000 -1.20000 AFIX 0 C2 1 1.184005 -0.667432 1.107255 11.00000 0.01053 0.00446 = 0.02129 0.00627 -0.00107 0.00056 AFIX 13 H2 2 1.237496 -0.691267 1.082397 11.00000 -1.20000 AFIX 0 C3 1 1.212813 -0.755998 1.203437 11.00000 0.02894 0.01328 = 0.00874 -0.00132 -0.00018 -0.00054 AFIX 137 H3A 2 1.277028 -0.703130 1.238695 11.00000 -1.50000 H3B 2 1.212977 -0.916775 1.201567 11.00000 -1.50000 H3C 2 1.167263 -0.705975 1.232914 11.00000 -1.50000 AFIX 0 C4 1 1.164397 -0.424188 1.108187 11.00000 0.01872 0.02006 = 0.01799 -0.00707 -0.00314 -0.00992 AFIX 23 H4A 2 1.112373 -0.399441 1.133950 11.00000 -1.20000 H4B 2 1.222426 -0.348773 1.148441 11.00000 -1.20000 AFIX 0 N1 3 1.040799 -0.365571 0.843659 11.00000 0.02059 0.03806 = 0.01972 0.00747 0.01547 0.00800 N2 3 0.855590 -0.223371 0.804314 11.00000 0.01611 0.02795 = 0.01300 0.00056 0.00635 0.01070 N3 3 0.953361 -0.379971 0.974999 11.00000 0.01901 0.02915 = 0.02373 0.00163 0.01030 0.01085 O1 4 1.063032 -0.693992 0.952890 11.00000 0.02166 0.01455 = 0.00863 0.00390 0.00367 0.00041 O2 4 1.136367 -0.328754 1.013735 11.00000 0.01693 0.01199 = 0.03074 0.00445 0.00283 -0.00626 P1 5 1.044044 -0.438135 0.943518 11.00000 0.01221 0.01824 = 0.01223 0.00101 0.00268 0.00463 P2 5 0.948444 -0.254538 0.774443 11.00000 0.01374 0.02415 = 0.01104 0.00128 0.00416 0.00520 P3 5 0.862243 -0.263294 0.906484 11.00000 0.01186 0.02251 = 0.00916 0.00126 0.00145 0.00439 CL1 6 0.908709 -0.422769 0.655510 11.00000 0.02883 0.02689 = 0.01164 -0.00488 0.00812 -0.00073 CL2 6 0.984157 0.034648 0.733278 11.00000 0.03056 0.02035 = 0.02319 0.00322 0.00613 -0.00240 CL3 6 0.841587 0.022894 0.960653 11.00000 0.02531 0.01995 = 0.02094 -0.00232 0.00809 -0.00077 CL4 6 0.746065 -0.429728 0.905328 11.00000 0.01694 0.02986 = 0.02513 -0.00701 0.00816 -0.00473 HKLF 4 REM 2006src0567 in Cc REM R1 = 0.0658 for 1242 Fo > 4sig(Fo) and 0.0961 for all 1519 data REM 146 parameters refined using 14 restraints END WGHT 0.0723 17.6160 REM Highest difference peak 0.792, deepest hole -0.866, 1-sigma level 0.210 Q1 1 1.1315 -0.4466 0.8638 11.00000 0.05 0.79 Q2 1 0.8791 -0.0166 0.6793 11.00000 0.05 0.79 Q3 1 1.2808 -0.4163 1.0879 11.00000 0.05 0.78 Q4 1 0.6863 -0.5821 0.8722 11.00000 0.05 0.78 Q5 1 0.9522 -0.6455 0.8786 11.00000 0.05 0.74 Q6 1 0.8935 0.0540 0.9681 11.00000 0.05 0.73 Q7 1 0.9975 -0.6207 1.0188 11.00000 0.05 0.72 Q8 1 0.9405 -0.6496 0.9730 11.00000 0.05 0.71 Q9 1 0.9373 -0.7377 0.9187 11.00000 0.05 0.68 Q10 1 1.1532 -0.6648 0.8811 11.00000 0.05 0.64