TITL 2008src1280 in P-1 CELL 0.71073 8.9934 10.0238 10.5796 97.045 107.440 116.265 ZERR 2.00 0.0010 0.0011 0.0012 0.003 0.003 0.004 LATT 1 SFAC C H N O CL UNIT 20 42 12 2 6 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 DFIX 0.84 0.02 O1W H1W O1W H2W DANG 1.35 0.02 H1W H2W HTAB N13 Cl2 HTAB N16 Cl2 EQIV_$1 -x-1, -y, -z+1 HTAB N4 Cl1_$1 EQIV_$2 x-1, y-1, z-1 HTAB N4 Cl1_$2 EQIV_$3 x-1, y, z HTAB N12 Cl3_$3 EQIV_$4 -x, -y+1, -z+1 HTAB N15 CL1_$4 HTAB O1W Cl1_$4 EQIV_$5 -x+1, -y+1, -z+1 HTAB N15 CL3_$5 HTAB N16 O1w_$5 EQIV_$6 -x+1, -y+1, -z+2 HTAB N16 Cl2_$6 EQIV_$7 x, y, z-1 HTAB O1w Cl2_$7 FMAP 2 PLAN 10 SIZE 0.01 0.04 0.07 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.050800 4.365200 FVAR 0.76037 MOLE 1 C2 1 -0.541556 -0.183713 0.079245 11.00000 0.02704 0.02427 = 0.01360 -0.00241 0.00292 0.01135 AFIX 23 H2A 2 -0.435676 -0.194899 0.085994 11.00000 -1.20000 H2B 2 -0.605378 -0.192891 -0.018427 11.00000 -1.20000 AFIX 0 C3 1 -0.666919 -0.311042 0.122422 11.00000 0.02740 0.02229 = 0.01950 0.00188 0.00183 0.01325 AFIX 23 H3A 2 -0.712551 -0.414047 0.058395 11.00000 -1.20000 H3B 2 -0.599939 -0.307558 0.217191 11.00000 -1.20000 AFIX 0 C5 1 -0.763775 -0.131212 0.205343 11.00000 0.01964 0.02642 = 0.01913 0.00219 0.00532 0.00934 AFIX 23 H5 2 -0.704210 -0.117768 0.305036 11.00000 -1.20000 H5B 2 -0.870796 -0.119643 0.191638 11.00000 -1.20000 AFIX 0 C6 1 -0.634081 -0.009451 0.160815 11.00000 0.02231 0.02570 = 0.01689 0.00511 0.00396 0.01423 AFIX 23 H6A 2 -0.698577 -0.016479 0.064025 11.00000 -1.20000 H6B 2 -0.589471 0.095516 0.220721 11.00000 -1.20000 AFIX 0 C7 1 -0.319419 0.049257 0.281287 11.00000 0.01571 0.02153 = 0.01578 0.00519 0.00422 0.00666 C8 1 -0.168722 0.034605 0.289668 11.00000 0.02218 0.02631 = 0.01753 0.00473 0.00763 0.01177 AFIX 43 H8 2 -0.179341 -0.039688 0.217356 11.00000 -1.20000 AFIX 0 C9 1 -0.007652 0.125719 0.400291 11.00000 0.02321 0.02767 = 0.01996 0.00671 0.01126 0.01392 AFIX 43 H9 2 0.093116 0.113848 0.406239 11.00000 -1.20000 AFIX 0 C10 1 0.008290 0.238226 0.506292 11.00000 0.01968 0.02336 = 0.01536 0.00754 0.00649 0.00903 C11 1 -0.138404 0.249331 0.498416 11.00000 0.02385 0.02079 = 0.01703 0.00392 0.00715 0.01059 AFIX 43 H11 2 -0.129114 0.324060 0.569507 11.00000 -1.20000 AFIX 0 C14 1 0.315452 0.455736 0.619338 11.00000 0.02058 0.02489 = 0.01972 0.00414 0.00156 0.01566 N1 3 -0.480783 -0.029960 0.169822 11.00000 0.02042 0.02412 = 0.01755 0.00233 0.00416 0.01010 N4 3 -0.821277 -0.290301 0.119790 11.00000 0.02888 0.02222 = 0.01533 0.00530 0.00533 0.00799 AFIX 23 H4A 2 -0.891544 -0.364280 0.152357 11.00000 -1.20000 H4B 2 -0.891275 -0.306832 0.029387 11.00000 -1.20000 AFIX 0 N12 3 -0.299838 0.153437 0.388570 11.00000 0.02253 0.01990 = 0.01585 0.00325 0.00722 0.01155 AFIX 43 H12 2 -0.394918 0.159478 0.387346 11.00000 -1.20000 AFIX 0 N13 3 0.176422 0.336724 0.624867 11.00000 0.02049 0.03058 = 0.00969 0.00561 0.00350 0.01049 AFIX 43 H13 2 0.186653 0.316405 0.704638 11.00000 -1.20000 AFIX 0 N15 3 0.310659 0.488550 0.500827 11.00000 0.01895 0.02414 = 0.01940 0.00574 0.00382 0.00519 AFIX 93 H15A 2 0.213146 0.430189 0.423960 11.00000 -1.20000 H15B 2 0.404997 0.568657 0.499158 11.00000 -1.20000 AFIX 0 N16 3 0.464141 0.542924 0.734653 11.00000 0.01867 0.03156 = 0.01761 0.00306 -0.00224 0.00655 AFIX 93 H16 2 0.468539 0.520673 0.813142 11.00000 -1.20000 H16B 2 0.558188 0.622901 0.732513 11.00000 -1.20000 AFIX 0 MOLE 2 O1W 4 0.158708 0.185944 0.163416 11.00000 0.05579 0.06147 = 0.03213 0.02322 0.02339 0.03985 H1W 2 0.107432 0.235202 0.182819 11.00000 -1.50000 H2W 2 0.157116 0.194402 0.083784 11.00000 -1.50000 MOLE 3 CL3 5 0.434044 0.173977 0.499900 11.00000 0.02236 0.02448 = 0.02038 0.00535 0.00828 0.01213 CL2 5 0.238711 0.321657 0.925626 11.00000 0.02843 0.02884 = 0.01719 0.00433 0.00834 0.01513 CL1 5 0.012849 0.590699 0.790566 11.00000 0.02734 0.02650 = 0.01486 0.00603 0.00419 0.01064 HKLF 4 REM 2008src1280 in P-1 REM R1 = 0.0847 for 2550 Fo > 4sig(Fo) and 0.1248 for all 3520 data REM 187 parameters refined using 3 restraints END WGHT 0.0508 4.3652 REM Highest difference peak 0.754, deepest hole -0.500, 1-sigma level 0.130 Q1 1 0.5337 0.2546 0.4984 11.00000 0.05 0.75 Q2 1 0.1168 0.6812 0.7942 11.00000 0.05 0.74 Q3 1 -0.0972 0.5094 0.7824 11.00000 0.05 0.70 Q4 1 0.1684 0.3787 0.9201 11.00000 0.05 0.70 Q5 1 0.3038 0.2637 0.9258 11.00000 0.05 0.67 Q6 1 -0.0087 0.4799 0.7837 11.00000 0.05 0.64 Q7 1 0.3374 0.0798 0.4964 11.00000 0.05 0.63 Q8 1 0.0095 0.6721 0.7939 11.00000 0.05 0.59 Q9 1 0.2148 0.2162 0.8979 11.00000 0.05 0.57 Q10 1 0.3497 0.3491 0.9294 11.00000 0.05 0.57