TITL 07skc0011p21c in P2(1)/c CELL 0.71073 7.7814 22.3584 9.1957 90.000 103.329 90.000 ZERR 4.00 0.0003 0.0011 0.0005 0.000 0.003 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 48 88 16 24 MERG 2 OMIT -3.00 55.00 OMIT -1 2 1 SHEL 7 0.77 HTAB O6B O22 HTAB N23 O6A EQIV_$1 x+1, -y+1/2, z+1/2 HTAB O1A O32_$1 EQIV_$2 -x+1, y+1/2, -z+3/2 HTAB N21 O1B_$2 EQIV_$3 x-1, -y+1/2, z-1/2 HTAB N31 O1B_$3 EQIV_$4 -x+1, -y+1, -z+2 HTAB N33 O6A_$4 FMAP 2 MPLA C1 O1A O1B MPLA C6 O6A O6B PLAN 10 SIZE 0.04 0.06 0.13 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.012700 4.571300 FVAR 0.29173 MOLE 1 C1 1 0.903616 -0.028911 1.202207 11.00000 0.02445 0.02098 = 0.02236 0.00109 0.00079 0.00011 C2 1 0.893133 0.037358 1.166823 11.00000 0.02864 0.01444 = 0.02186 0.00290 0.00025 0.00240 AFIX 23 H2A 2 1.012191 0.051979 1.163287 11.00000 -1.20000 H2B 2 0.855559 0.058966 1.248223 11.00000 -1.20000 AFIX 0 C3 1 0.765109 0.051731 1.018988 11.00000 0.02389 0.01726 = 0.02292 0.00205 0.00186 -0.00035 AFIX 23 H3A 2 0.645178 0.038457 1.023820 11.00000 -1.20000 H3B 2 0.800143 0.029010 0.938036 11.00000 -1.20000 AFIX 0 C4 1 0.759753 0.118297 0.981051 11.00000 0.01829 0.01528 = 0.02206 -0.00033 0.00107 0.00074 AFIX 23 H4A 2 0.729408 0.141317 1.063638 11.00000 -1.20000 H4B 2 0.878193 0.131314 0.971326 11.00000 -1.20000 AFIX 0 C5 1 0.625238 0.131752 0.836421 11.00000 0.02640 0.01472 = 0.02670 -0.00028 -0.00148 -0.00039 AFIX 23 H5A 2 0.660607 0.110659 0.753253 11.00000 -1.20000 H5B 2 0.508916 0.115814 0.843980 11.00000 -1.20000 AFIX 0 C6 1 0.606635 0.197155 0.800324 11.00000 0.01986 0.02515 = 0.01972 0.00209 0.00207 0.00318 O1A 4 1.031483 -0.042970 1.315955 11.00000 0.03940 0.01650 = 0.03228 0.00320 -0.01565 -0.00020 AFIX 147 H1 2 1.032705 -0.080176 1.328838 11.00000 -1.50000 AFIX 0 O1B 4 0.802708 -0.065406 1.129943 11.00000 0.03719 0.01683 = 0.03295 0.00467 -0.01083 -0.00583 O6A 4 0.675099 0.236702 0.883809 11.00000 0.02961 0.01664 = 0.02763 -0.00083 -0.00445 0.00086 O6B 4 0.503496 0.207430 0.666164 11.00000 0.03788 0.01760 = 0.02672 0.00049 -0.00416 0.00300 AFIX 147 H6 2 0.492993 0.244483 0.651746 11.00000 -1.50000 AFIX 0 MOLE 2 C22 1 0.453910 0.362871 0.702918 11.00000 0.02284 0.01788 = 0.02571 0.00028 0.00195 0.00014 C24 1 0.546219 0.415668 0.922375 11.00000 0.04690 0.02173 = 0.02589 0.00158 -0.00271 0.00924 AFIX 23 H24A 2 0.660933 0.432520 0.976216 11.00000 -1.20000 H24B 2 0.473638 0.406458 0.994918 11.00000 -1.20000 AFIX 0 C25 1 0.449331 0.458123 0.799156 11.00000 0.03621 0.02176 = 0.02953 -0.00456 0.00000 0.00332 AFIX 23 H25A 2 0.359475 0.482261 0.833315 11.00000 -1.20000 H25B 2 0.532771 0.485188 0.765038 11.00000 -1.20000 AFIX 0 N21 3 0.367672 0.416184 0.682131 11.00000 0.02798 0.02168 = 0.02617 0.00074 -0.00819 0.00359 AFIX 43 H21 2 0.275977 0.424205 0.608773 11.00000 -1.20000 AFIX 0 N23 3 0.570183 0.363180 0.835748 11.00000 0.03026 0.02008 = 0.02482 -0.00241 -0.00531 0.00936 AFIX 43 H23 2 0.650265 0.335330 0.866356 11.00000 -1.20000 AFIX 0 O22 4 0.425535 0.320782 0.611166 11.00000 0.02697 0.01768 = 0.02433 0.00050 0.00161 0.00102 MOLE 3 C32 1 0.006333 0.696510 0.806395 11.00000 0.02317 0.02022 = 0.02500 -0.00473 0.00375 -0.00070 C34 1 -0.036074 0.795291 0.732801 11.00000 0.02869 0.01796 = 0.02933 -0.00217 -0.00268 -0.00083 AFIX 23 H34A 2 0.050444 0.811185 0.678814 11.00000 -1.20000 H34B 2 -0.091318 0.828997 0.774985 11.00000 -1.20000 AFIX 0 C35 1 -0.175687 0.755944 0.630658 11.00000 0.02356 0.01967 = 0.02843 -0.00236 0.00293 0.00081 AFIX 23 H35A 2 -0.294511 0.762616 0.649364 11.00000 -1.20000 H35B 2 -0.179709 0.763528 0.523857 11.00000 -1.20000 AFIX 0 N31 3 -0.111776 0.696073 0.674578 11.00000 0.03063 0.01835 = 0.02906 -0.00795 -0.00562 -0.00067 AFIX 43 H31 2 -0.146119 0.663662 0.621527 11.00000 -1.20000 AFIX 0 N33 3 0.045793 0.753035 0.848252 11.00000 0.03496 0.01673 = 0.02054 -0.00452 -0.00271 -0.00317 AFIX 43 H33 2 0.113167 0.763427 0.935164 11.00000 -1.20000 AFIX 0 O32 4 0.072807 0.651663 0.881627 11.00000 0.03666 0.01667 = 0.03217 -0.00517 -0.00571 0.00228 HKLF 4 REM 07skc0011p21c in P2(1)/c REM R1 = 0.0934 for 2194 Fo > 4sig(Fo) and 0.1552 for all 3521 data REM 201 parameters refined using 0 restraints END WGHT 0.0107 5.4310 REM Highest difference peak 0.551, deepest hole -0.373, 1-sigma level 0.083 Q1 1 0.3434 0.4281 0.5792 11.00000 0.05 0.55 Q2 1 0.2037 0.4284 0.9944 11.00000 0.05 0.47 Q3 1 0.5852 0.3250 0.8870 11.00000 0.05 0.42 Q4 1 0.6335 0.2880 0.8020 11.00000 0.05 0.32 Q5 1 -0.2067 0.6663 0.6638 11.00000 0.05 0.32 Q6 1 0.8336 -0.0493 1.0309 11.00000 0.05 0.31 Q7 1 0.5424 0.2994 0.6482 11.00000 0.05 0.31 Q8 1 0.7552 0.0823 0.9647 11.00000 0.05 0.31 Q9 1 0.2661 0.3991 1.0260 11.00000 0.05 0.30 Q10 1 0.1954 0.7470 1.0371 11.00000 0.05 0.29