TITL 07skc0005cc in Cc CELL 0.71073 5.3007 19.3739 10.0780 90.000 94.012 90.000 ZERR 4.00 0.0004 0.0020 0.0009 0.000 0.006 0.000 LATT -7 SYMM X, - Y, 1/2 + Z SFAC C H N O UNIT 32 56 8 20 MERG 4 OMIT -3.00 55.00 OMIT 1 3 1 OMIT 0 2 -1 SHEL 7 0.77 EQIV_$1 x, y, z+1 HTAB O1B O22_$1 EQIV_$2 x+1, y, z HTAB O5B O22_$2 EQIV_$3 x-1, y, z HTAB N21 O5A_$3 EQIV_$4 x, y, z-1 HTAB N23 O1A_$4 FMAP 2 PLAN 10 SIZE 0.09 0.20 0.25 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.065100 0.323700 EXTI 0.006030 FVAR 0.74432 MOLE 1 C1 1 -0.405865 0.408237 1.000157 11.00000 0.02416 0.02806 = 0.02375 -0.00272 0.00105 -0.00240 C2 1 -0.391026 0.442250 0.867006 11.00000 0.02687 0.02632 = 0.01923 -0.00008 0.00165 -0.00025 AFIX 23 H2A 2 -0.366186 0.492522 0.879756 11.00000 -1.20000 H2B 2 -0.552633 0.435227 0.813330 11.00000 -1.20000 AFIX 0 C3 1 -0.174024 0.413041 0.791834 11.00000 0.02664 0.02874 = 0.02469 0.00226 0.00355 0.00355 AFIX 23 H3A 2 -0.013478 0.419035 0.846951 11.00000 -1.20000 H3B 2 -0.201264 0.362930 0.777970 11.00000 -1.20000 AFIX 0 C4 1 -0.150152 0.447461 0.657854 11.00000 0.02642 0.02785 = 0.02345 0.00052 0.00399 0.00270 AFIX 23 H4A 2 -0.315784 0.445921 0.606055 11.00000 -1.20000 H4B 2 -0.103558 0.496533 0.671944 11.00000 -1.20000 AFIX 0 C5 1 0.045733 0.412780 0.579703 11.00000 0.02308 0.02487 = 0.02031 0.00118 0.00096 0.00011 O1A 4 -0.262274 0.362672 1.040035 11.00000 0.04158 0.04279 = 0.02749 0.00836 0.00993 0.01499 O1B 4 -0.593046 0.431593 1.069140 11.00000 0.02938 0.03330 = 0.02582 0.00581 0.00739 0.00408 AFIX 147 H1 2 -0.593295 0.410199 1.141628 11.00000 -1.50000 AFIX 0 O5A 4 0.194220 0.369983 0.627485 11.00000 0.03315 0.04598 = 0.02293 0.00506 0.00432 0.01299 O5B 4 0.041004 0.432942 0.453572 11.00000 0.02990 0.03617 = 0.02196 0.00433 0.00516 0.00606 AFIX 147 H5 2 0.166957 0.416662 0.418201 11.00000 -1.50000 AFIX 0 MOLE 2 C22 1 -0.448836 0.330047 0.359028 11.00000 0.02552 0.02551 = 0.02378 -0.00073 0.00119 -0.00058 C24 1 -0.127819 0.248763 0.368570 11.00000 0.02644 0.03001 = 0.02642 0.00209 0.00134 0.00442 AFIX 23 H24A 2 0.044818 0.268025 0.383531 11.00000 -1.20000 H24B 2 -0.117693 0.202338 0.328238 11.00000 -1.20000 AFIX 0 C25 1 -0.263465 0.246298 0.498771 11.00000 0.02835 0.02859 = 0.02887 0.00319 0.00040 0.00475 AFIX 23 H25A 2 -0.363967 0.203492 0.504949 11.00000 -1.20000 H25B 2 -0.141791 0.249779 0.577610 11.00000 -1.20000 AFIX 0 N21 3 -0.426776 0.307386 0.485611 11.00000 0.03570 0.03135 = 0.02467 0.00170 0.00361 0.00774 AFIX 43 H21 2 -0.500650 0.326694 0.551773 11.00000 -1.20000 AFIX 0 N23 3 -0.291724 0.294627 0.285460 11.00000 0.03490 0.03235 = 0.02307 0.00018 0.00349 0.00867 AFIX 43 H23 2 -0.287716 0.298460 0.198626 11.00000 -1.20000 AFIX 0 O22 4 -0.597427 0.377203 0.315038 11.00000 0.02962 0.03332 = 0.02404 0.00378 0.00418 0.00694 HKLF 4 REM 07skc0005cc in Cc REM R1 = 0.0418 for 1005 Fo > 4sig(Fo) and 0.0556 for all 1186 data REM 139 parameters refined using 2 restraints END WGHT 0.0651 0.3364 REM Highest difference peak 0.208, deepest hole -0.248, 1-sigma level 0.052 Q1 1 -0.0471 0.3591 0.8361 11.00000 0.05 0.21 Q2 1 -0.4266 0.4258 0.9280 11.00000 0.05 0.20 Q3 1 -0.3029 0.4301 0.8359 11.00000 0.05 0.20 Q4 1 -0.0953 0.3086 1.0899 11.00000 0.05 0.18 Q5 1 -0.5818 0.3171 0.5372 11.00000 0.05 0.18 Q6 1 -0.3896 0.2542 0.6419 11.00000 0.05 0.18 Q7 1 0.1555 0.4393 0.2749 11.00000 0.05 0.18 Q8 1 -0.1783 0.4316 0.6996 11.00000 0.05 0.17 Q9 1 -0.2479 0.3202 0.2151 11.00000 0.05 0.17 Q10 1 -0.4493 0.4988 0.7059 11.00000 0.05 0.16