TITL 06skc0051p21c in P2(1)/c CELL 0.71073 3.9015 17.3293 13.8628 90.000 96.299 90.000 ZERR 4.00 0.0002 0.0010 0.0007 0.000 0.003 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 32 48 8 16 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 HTAB N23 O31A EQIV_$1 -x, y-1/2, -z+3/2 HTAB O1B O31A_$1 EQIV_$2 x, -y+1/2, z-1/2 HTAB N21 O31B_$2 FMAP 2 PLAN 10 EQIV_$3 -x, -y+1, -z+2 MPLA C31 O31A O31B MPLA C31_$3 O31A_$3 O31B_$3 SIZE 0.06 0.07 0.10 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.042500 0.454200 FVAR 0.69871 MOLE 1 C1 1 0.236282 -0.033445 0.880977 11.00000 0.01999 0.02194 = 0.01797 0.00014 0.00170 0.00183 C2 1 0.427741 0.020029 0.953501 11.00000 0.02207 0.02164 = 0.01883 -0.00135 0.00080 -0.00064 AFIX 23 H2A 2 0.269745 0.061636 0.969633 11.00000 -1.20000 H2B 2 0.619801 0.044291 0.923465 11.00000 -1.20000 AFIX 0 O1A 4 0.184000 -0.100878 0.896665 11.00000 0.04534 0.02368 = 0.02450 0.00154 -0.00731 -0.00942 O1B 4 0.126105 0.002169 0.799398 11.00000 0.04016 0.02306 = 0.01853 0.00078 -0.00659 -0.00409 AFIX 147 H1 2 0.025855 -0.029618 0.760160 11.00000 0.05831 AFIX 0 MOLE 2 C22 1 0.303148 0.258726 0.670504 11.00000 0.02914 0.02299 = 0.01954 -0.00048 0.00261 0.00082 AFIX 43 H22 2 0.167542 0.290089 0.624843 11.00000 -1.20000 AFIX 0 C24 1 0.603701 0.218332 0.805022 11.00000 0.02145 0.01930 = 0.02102 0.00203 0.00257 -0.00073 C25 1 0.600740 0.161664 0.737838 11.00000 0.02703 0.01871 = 0.02220 0.00124 0.00262 0.00371 AFIX 43 H25 2 0.709013 0.112679 0.746580 11.00000 -1.20000 AFIX 0 C26 1 0.767291 0.222330 0.906884 11.00000 0.02740 0.02556 = 0.02322 -0.00073 -0.00118 -0.00018 AFIX 137 H26A 2 0.587838 0.223311 0.951101 11.00000 -1.50000 H26B 2 0.907206 0.269282 0.915765 11.00000 -1.50000 H26C 2 0.914711 0.177034 0.920958 11.00000 -1.50000 AFIX 0 N21 3 0.412077 0.187902 0.654377 11.00000 0.02971 0.02109 = 0.01790 -0.00288 0.00173 0.00102 AFIX 43 H21 2 0.370941 0.162043 0.599700 11.00000 0.04217 AFIX 0 N23 3 0.414442 0.278490 0.760637 11.00000 0.02714 0.01785 = 0.01918 -0.00179 0.00333 0.00193 AFIX 43 H23 2 0.374377 0.322914 0.788039 11.00000 0.04717 AFIX 0 MOLE 3 C31 1 0.188420 0.423557 0.916594 11.00000 0.01971 0.01773 = 0.01701 -0.00110 -0.00029 -0.00311 C32 1 0.024476 0.497638 0.946285 11.00000 0.02168 0.01778 = 0.01671 0.00052 0.00120 0.00160 AFIX 23 H32B 2 -0.203312 0.503342 0.907806 11.00000 -1.20000 H32A 2 0.169789 0.541529 0.929859 11.00000 -1.20000 AFIX 0 O31B 4 0.314123 0.376068 0.977558 11.00000 0.03344 0.02159 = 0.01871 0.00217 -0.00099 0.00475 O31A 4 0.196117 0.413533 0.825376 11.00000 0.03725 0.02476 = 0.01402 -0.00197 -0.00102 0.00998 HKLF 4 REM 06skc0051p21c in P2(1)/c REM R1 = 0.0490 for 1562 Fo > 4sig(Fo) and 0.0744 for all 2117 data REM 132 parameters refined using 0 restraints END WGHT 0.0425 0.4542 REM Highest difference peak 0.215, deepest hole -0.264, 1-sigma level 0.057 Q1 1 0.4239 0.2202 1.0372 11.00000 0.05 0.22 Q2 1 0.3819 0.3813 0.8115 11.00000 0.05 0.20 Q3 1 0.3357 -0.1391 0.9561 11.00000 0.05 0.20 Q4 1 0.5647 0.2758 0.9579 11.00000 0.05 0.20 Q5 1 0.3354 0.1845 0.9770 11.00000 0.05 0.19 Q6 1 0.3458 -0.0259 0.8013 11.00000 0.05 0.19 Q7 1 0.2025 0.0231 0.6993 11.00000 0.05 0.19 Q8 1 0.7413 0.1214 0.9517 11.00000 0.05 0.19 Q9 1 0.6066 0.1667 0.9662 11.00000 0.05 0.19 Q10 1 0.1300 0.4004 1.0118 11.00000 0.05 0.18