TITL s92 in P-1 CELL 0.71069 7.623 8.951 10.914 82.76 73.33 80.54 ZERR 2 0.001 0.001 0.002 0.01 0.006 0.02 LATT 1 SFAC C H N S BR HG UNIT 12 20 4 8 4 2 L.S. 4 ISOR 0.005 C6 ACTA CONF FMAP 2 PLAN 10 WGHT 0.066500 FVAR 2.00391 HG1 6 0.094669 0.283900 0.268649 11.00000 0.01707 0.01451 = 0.01603 0.00106 -0.00299 -0.00423 BR1 5 0.269292 0.195187 0.036268 11.00000 0.01920 0.01052 = 0.01602 -0.00374 -0.00299 -0.00191 BR2 5 0.350752 0.291811 0.386053 11.00000 0.02062 0.01014 = 0.02143 -0.00035 -0.00968 -0.00368 S1 4 -0.100156 0.078014 0.364678 11.00000 0.02164 0.01162 = 0.01392 -0.00204 -0.00164 -0.00504 S2 4 -0.247807 0.334744 0.537545 11.00000 0.02604 0.01100 = 0.01999 -0.00546 0.00361 -0.00950 S3 4 -0.038923 0.561174 0.255097 11.00000 0.01987 0.01357 = 0.01700 0.00199 0.00121 -0.00102 S4 4 0.136370 0.826716 0.109527 11.00000 0.02350 0.00812 = 0.01915 -0.00319 -0.00649 -0.00334 N1 3 -0.371352 0.081330 0.581300 11.00000 0.01728 0.00944 = 0.01514 0.00074 -0.00364 -0.00598 AFIX 43 H1 2 -0.384869 -0.009338 0.570891 11.00000 -1.20000 AFIX 0 N2 3 0.185729 0.573866 0.013620 11.00000 0.02124 0.00775 = 0.00870 -0.00557 0.00714 -0.00521 AFIX 43 H2 2 0.170359 0.483601 0.003531 11.00000 -1.20000 AFIX 0 C1 1 -0.245886 0.155434 0.495670 11.00000 0.02163 0.00587 = 0.02238 0.00097 -0.01603 -0.00305 C2 1 -0.483104 0.156333 0.691054 11.00000 0.02679 0.03080 = 0.01509 -0.00038 0.00319 -0.01883 AFIX 23 H2A 2 -0.446501 0.111233 0.767092 11.00000 -1.20000 H2B 2 -0.611993 0.145904 0.704094 11.00000 -1.20000 AFIX 0 C3 1 -0.457095 0.323601 0.667961 11.00000 0.02634 0.01043 = 0.02694 -0.00211 -0.00032 -0.00651 AFIX 23 H3A 2 -0.444189 0.359990 0.744554 11.00000 -1.20000 H3B 2 -0.562017 0.384384 0.644470 11.00000 -1.20000 AFIX 0 C4 1 0.098405 0.639364 0.119247 11.00000 0.01239 0.01213 = 0.01639 -0.00222 -0.00615 -0.00019 C5 1 0.310067 0.660854 -0.085993 11.00000 0.01465 0.01365 = 0.01994 -0.00595 0.00092 -0.00183 AFIX 23 H5A 2 0.301735 0.644446 -0.170204 11.00000 -1.20000 H5B 2 0.436812 0.630343 -0.082565 11.00000 -1.20000 AFIX 0 C6 1 0.250038 0.825225 -0.060296 11.00000 0.01527 0.01331 = 0.02060 0.00254 -0.00606 -0.00374 AFIX 23 H6A 2 0.165623 0.872482 -0.110045 11.00000 -1.20000 H6B 2 0.356077 0.880083 -0.082909 11.00000 -1.20000 HKLF 4 REM s92 in P-1 REM R1 = 0.0372 for 1734 Fo > 4sig(Fo) and 0.0396 for all 1907 data REM 136 parameters refined using 6 restraints END WGHT 0.0607 0.0000 REM Highest difference peak 1.704, deepest hole -1.271, 1-sigma level 0.302 Q1 1 0.0419 0.3071 0.3621 11.00000 0.05 1.70 Q2 1 0.1529 0.2742 0.1768 11.00000 0.05 1.65 Q3 1 0.1833 0.2004 0.1367 11.00000 0.05 1.16 Q4 1 0.3051 0.3073 0.4815 11.00000 0.05 1.09 Q5 1 -0.0053 0.9562 0.0039 11.00000 0.05 1.06 Q6 1 0.2228 0.0483 -0.0179 11.00000 0.05 1.03 Q7 1 0.1917 0.8255 0.0141 11.00000 0.05 0.95 Q8 1 -0.8041 0.2442 0.7774 11.00000 0.05 0.94 Q9 1 -0.5458 0.5269 0.6797 11.00000 0.05 0.88 Q10 1 0.1426 0.0472 0.3540 11.00000 0.05 0.87