TITL 06skc0061p21c in P2(1)/c CELL 0.71073 10.7285 7.7897 8.8064 90.000 106.793 90.000 ZERR 4.00 0.0004 0.0003 0.0003 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 24 44 4 12 MERG 2 OMIT -3.00 55.00 OMIT 1 0 0 OMIT -2 1 1 OMIT 0 2 0 OMIT -3 1 7 OMIT -4 1 5 OMIT -6 0 6 SHEL 7 0.77 HTAB N21 O1A HTAB N21 O1B EQIV_$1 x, -y+3/2, z+1/2 HTAB N21 O1B_$1 FMAP 2 PLAN 5 SIZE 0.21 0.28 0.39 ACTA BOND $H EQIV_$2 -x+1, -y+2, -z+1 MPLA C1 O1A O1B MPLA C1_$2 O1A_$2 O1B_$2 L.S. 8 TEMP -153.00 WGHT 0.055600 0.103500 EXTI 0.040345 FVAR 1.52172 MOLE 1 C1 1 0.628258 0.940089 0.699030 11.00000 0.01704 0.01895 = 0.01660 0.00084 0.00359 -0.00199 C2 1 0.547183 0.943769 0.528347 11.00000 0.02054 0.02206 = 0.01462 -0.00112 0.00405 -0.00049 AFIX 43 H2 2 0.564605 0.861215 0.457720 11.00000 0.03541 AFIX 0 O1A 4 0.597058 1.037001 0.796241 11.00000 0.02251 0.02721 = 0.01516 -0.00212 0.00237 0.00370 O1B 4 0.724639 0.839486 0.735337 11.00000 0.02209 0.02644 = 0.02205 -0.00286 -0.00066 0.00658 MOLE 2 C22 1 0.699444 1.086601 1.190576 11.00000 0.02172 0.02522 = 0.02236 -0.00139 0.00836 0.00162 AFIX 23 H22A 2 0.611163 1.054715 1.194734 11.00000 -1.20000 H22B 2 0.694702 1.202118 1.142363 11.00000 -1.20000 AFIX 0 C23 1 0.792233 1.089640 1.356465 11.00000 0.02752 0.02905 = 0.02179 -0.00569 0.00979 -0.00503 AFIX 23 H23A 2 0.762378 1.175773 1.420928 11.00000 -1.20000 H23B 2 0.792368 0.975884 1.406640 11.00000 -1.20000 AFIX 0 C25 1 0.968089 0.998623 1.271351 11.00000 0.01929 0.03050 = 0.02264 0.00052 0.00338 -0.00080 AFIX 23 H25A 2 0.967017 0.887299 1.325192 11.00000 -1.20000 H25B 2 1.059158 1.023835 1.274099 11.00000 -1.20000 AFIX 0 C26 1 0.884660 0.986070 1.100739 11.00000 0.01992 0.02515 = 0.01935 0.00127 0.00790 0.00040 AFIX 23 H26A 2 0.893607 1.092737 1.043666 11.00000 -1.20000 H26B 2 0.915081 0.889011 1.048137 11.00000 -1.20000 AFIX 0 N21 3 0.745716 0.959823 1.092360 11.00000 0.01877 0.02254 = 0.01558 0.00063 0.00417 -0.00067 AFIX 23 H21A 2 0.735130 0.850720 1.126684 11.00000 0.03624 H21B 2 0.695622 0.969093 0.988513 11.00000 0.03932 AFIX 0 O24 4 0.921180 1.130928 1.353670 11.00000 0.02623 0.03092 = 0.02357 -0.00706 0.00443 -0.00833 HKLF 4 REM 06skc0061p21c in P2(1)/c REM R1 = 0.0407 for 915 Fo > 4sig(Fo) and 0.0606 for all 1184 data REM 95 parameters refined using 0 restraints END WGHT 0.0553 0.1047 REM Highest difference peak 0.171, deepest hole -0.172, 1-sigma level 0.038 Q1 1 0.5783 0.9498 0.6038 11.00000 0.05 0.17 Q2 1 0.4753 0.9566 0.5132 11.00000 0.05 0.17 Q3 1 0.5585 0.9216 0.3210 11.00000 0.05 0.15 Q4 1 0.7554 1.0808 1.2668 11.00000 0.05 0.13 Q5 1 0.9055 1.1388 1.2570 11.00000 0.05 0.13