TITL 04skc0004p-1 in P-1 CELL 0.71073 7.6152 8.2002 10.1113 98.680 106.417 105.156 ZERR 2.00 0.0007 0.0011 0.0012 0.010 0.008 0.008 LATT 1 SFAC C H N O UNIT 16 34 2 16 MERG 2 OMIT -3.00 55.00 DFIX 0.84 0.02 O1W H1W O1W H2W DANG 1.35 0.02 H1W H2W SHEL 7 0.77 HTAB O3 O24 EQIV $1 -x+1, -y, -z+2 HTAB N21 O1W_$1 EQIV $2 -x, -y, -z+2 HTAB N21 O2_$2 HTAB N21 O1A_$2 EQIV $3 x-1, y, z HTAB O1B O4B_$3 EQIV $4 -x, -y, -z+1 HTAB O2 O4A_$4 EQIV $5 -x, -y, -z+1 HTAB O1W O4A_$5 EQIV $6 x, y-1, z HTAB O1W O3_$6 FMAP 2 PLAN 10 SIZE 0.18 0.20 0.40 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.046200 0.186600 FVAR 1.39934 MOLE 1 C1 1 -0.392476 0.187084 0.635981 11.00000 0.01123 0.01221 = 0.01775 0.00018 0.00491 0.00129 C2 1 -0.225521 0.153384 0.594307 11.00000 0.01285 0.01390 = 0.01490 0.00300 0.00572 0.00419 AFIX 13 H2 2 -0.275614 0.087268 0.492533 11.00000 -1.20000 AFIX 0 C3 1 -0.069424 0.324484 0.612899 11.00000 0.01237 0.01346 = 0.01332 0.00348 0.00494 0.00522 AFIX 13 H3 2 -0.130156 0.392399 0.550326 11.00000 -1.20000 AFIX 0 C4 1 0.087936 0.282736 0.560137 11.00000 0.01365 0.01310 = 0.01874 0.00783 0.00825 0.00604 O1A 4 -0.444480 0.128464 0.726354 11.00000 0.02290 0.02368 = 0.02911 0.01140 0.01777 0.01065 O1B 4 -0.474719 0.280532 0.560084 11.00000 0.01352 0.02589 = 0.02469 0.00921 0.00966 0.00999 AFIX 147 H1 2 -0.567095 0.294281 0.585169 11.00000 -1.50000 AFIX 0 O2 4 -0.148531 0.050950 0.680751 11.00000 0.02016 0.01357 = 0.02193 0.00656 0.01186 0.00862 AFIX 147 H2O 2 -0.114651 -0.020203 0.632854 11.00000 -1.50000 AFIX 0 O3 4 0.001527 0.425628 0.754483 11.00000 0.01451 0.01351 = 0.01471 0.00183 0.00429 0.00513 AFIX 147 H3O 2 0.062483 0.375449 0.808303 11.00000 -1.50000 AFIX 0 O4A 4 0.029723 0.189514 0.435411 11.00000 0.01797 0.02174 = 0.01692 0.00446 0.00815 0.01065 O4B 4 0.258402 0.342168 0.642331 11.00000 0.01173 0.02981 = 0.02461 0.00244 0.00570 0.00753 MOLE 2 C22 1 0.283406 0.311091 1.210797 11.00000 0.02655 0.01923 = 0.01880 0.00277 0.01071 0.00843 AFIX 23 H22B 2 0.348716 0.383339 1.309424 11.00000 -1.20000 H22A 2 0.143649 0.263307 1.195346 11.00000 -1.20000 AFIX 0 C23 1 0.313510 0.421248 1.107727 11.00000 0.02992 0.02178 = 0.01642 0.00538 0.00681 0.01289 AFIX 23 H23B 2 0.255272 0.514927 1.119010 11.00000 -1.20000 H23A 2 0.453656 0.476324 1.128378 11.00000 -1.20000 AFIX 0 C25 1 0.316100 0.186285 0.944010 11.00000 0.04180 0.03533 = 0.01796 0.00626 0.01045 0.02814 AFIX 23 H25B 2 0.456118 0.242283 0.964803 11.00000 -1.20000 H25A 2 0.258944 0.119240 0.843539 11.00000 -1.20000 AFIX 0 C26 1 0.287036 0.065139 1.039295 11.00000 0.01737 0.02012 = 0.02265 -0.00114 0.00513 0.00620 AFIX 23 H26B 2 0.147554 0.001494 1.013082 11.00000 -1.20000 H26A 2 0.354382 -0.021294 1.027077 11.00000 -1.20000 AFIX 0 N21 3 0.364047 0.165527 1.189562 11.00000 0.01877 0.01636 = 0.01965 0.00694 0.00812 0.00431 AFIX 23 H21A 2 0.496531 0.210238 1.217420 11.00000 -1.20000 H21B 2 0.334036 0.092027 1.245983 11.00000 -1.20000 AFIX 0 O24 4 0.227265 0.317198 0.965298 11.00000 0.04558 0.03857 = 0.01478 0.00354 0.00411 0.03211 MOLE 3 O1W 4 0.249590 -0.247017 0.774326 11.00000 0.01797 0.01770 = 0.02620 0.00751 0.00165 0.00259 H1W 2 0.169751 -0.216192 0.711470 11.00000 0.04667 H2W 2 0.186770 -0.349367 0.772566 11.00000 0.04200 HKLF 4 REM 04skc0004p-1 in P-1 REM R1 = 0.0358 for 2159 Fo > 4sig(Fo) and 0.0474 for all 2591 data REM 165 parameters refined using 3 restraints END WGHT 0.0467 0.1988 REM Highest difference peak 0.282, deepest hole -0.283, 1-sigma level 0.050 Q1 1 -0.1491 0.2412 0.6072 11.00000 0.05 0.28 Q2 1 -0.3003 0.1707 0.6156 11.00000 0.05 0.27 Q3 1 0.2868 0.3621 1.1561 11.00000 0.05 0.21 Q4 1 0.0051 0.3038 0.5831 11.00000 0.05 0.20 Q5 1 -0.6452 0.3193 0.6201 11.00000 0.05 0.19 Q6 1 0.3188 0.2399 1.1971 11.00000 0.05 0.17 Q7 1 0.2770 0.1183 0.9864 11.00000 0.05 0.17 Q8 1 0.1459 0.3532 0.4531 11.00000 0.05 0.15 Q9 1 -0.5331 0.3881 0.4772 11.00000 0.05 0.15 Q10 1 0.1677 0.1998 1.2242 11.00000 0.05 0.15