TITL s92 in P2(1)/c CELL 0.71069 13.8530 12.6610 16.3900 90.000 105.906 90.000 ZERR 4.00 0.0050 0.0050 0.0050 0.005 0.005 0.005 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N CL FE I UNIT 76 116 8 24 4 4 MERG 2 SHEL 7 0.84 FMAP 2 PLAN 10 SIZE 0.02 0.08 0.10 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.084700 FVAR 0.07049 I1 6 0.597098 -0.059865 0.720469 11.00000 0.03030 0.02664 = 0.02840 -0.00209 0.00532 -0.00185 FE1 5 0.218345 0.031933 0.708329 11.00000 0.03265 0.03042 = 0.02644 0.00590 0.00871 0.00081 CL4 4 0.561470 0.232081 0.867182 11.00000 0.03911 0.04159 = 0.04135 -0.00271 0.00536 0.00977 CL1 4 0.867325 -0.056130 0.641659 11.00000 0.05947 0.06423 = 0.09257 -0.00240 0.03557 0.00319 CL2 4 0.763419 0.140533 0.592185 11.00000 0.07803 0.06815 = 0.04844 -0.00344 0.01700 0.01025 CL6 4 0.681444 0.094862 0.997178 11.00000 0.14819 0.07151 = 0.04240 0.01246 0.02624 0.04823 CL5 4 0.765997 0.188944 0.872397 11.00000 0.05753 0.05307 = 0.11207 0.00011 0.02455 -0.00155 CL3 4 0.925244 0.129835 0.744323 11.00000 0.05297 0.11613 = 0.07615 -0.02574 0.01301 -0.02375 C3 1 0.106536 0.057923 0.598140 11.00000 0.02728 0.03509 = 0.03855 0.00274 0.00409 0.00297 AFIX 43 H3 2 0.036367 0.061579 0.591809 11.00000 -1.20000 AFIX 0 N1 3 0.413812 0.202976 0.578994 11.00000 0.03069 0.03277 = 0.02270 0.00039 0.00873 -0.00576 N2 3 0.125379 0.319197 0.554539 11.00000 0.03448 0.02961 = 0.05051 0.01833 -0.00029 0.00221 C9 1 0.296125 0.086394 0.823400 11.00000 0.05059 0.08797 = 0.02030 -0.00080 0.00675 -0.01899 AFIX 43 H9 2 0.336173 0.148474 0.833135 11.00000 -1.20000 AFIX 0 C8 1 0.330680 -0.010969 0.811963 11.00000 0.05555 0.09326 = 0.03848 0.02797 0.01445 0.02255 AFIX 43 H8 2 0.397511 -0.028141 0.812193 11.00000 -1.20000 AFIX 0 C2 1 0.174850 0.143531 0.616941 11.00000 0.02710 0.01994 = 0.02791 0.00371 0.00366 -0.00193 C16 1 0.031925 0.284533 0.493971 11.00000 0.04908 0.05075 = 0.05347 0.00424 -0.01313 0.00160 AFIX 137 H16A 2 0.038437 0.210579 0.478643 11.00000 -1.50000 H16B 2 0.018548 0.328537 0.442899 11.00000 -1.50000 H16C 2 -0.023675 0.291315 0.519889 11.00000 -1.50000 AFIX 0 C5 1 0.264269 -0.007838 0.605859 11.00000 0.03755 0.02232 = 0.02818 -0.00617 0.00678 -0.00160 AFIX 43 H5 2 0.317338 -0.055452 0.606070 11.00000 -1.20000 AFIX 0 C1 1 0.273153 0.105057 0.621166 11.00000 0.03442 0.01764 = 0.02069 0.00169 0.00537 -0.00094 C15 1 0.148650 0.256507 0.632288 11.00000 0.02343 0.03562 = 0.04123 0.00444 0.00896 0.00131 AFIX 23 H15A 2 0.090044 0.256895 0.655847 11.00000 -1.20000 H15B 2 0.205825 0.289145 0.674736 11.00000 -1.20000 AFIX 0 C14 1 0.516790 0.243384 0.620836 11.00000 0.03347 0.04010 = 0.04441 -0.00424 0.01125 -0.00333 AFIX 137 H14A 2 0.560388 0.184271 0.646235 11.00000 -1.50000 H14B 2 0.513588 0.294110 0.665182 11.00000 -1.50000 H14C 2 0.543961 0.278284 0.578544 11.00000 -1.50000 AFIX 0 C7 1 0.250794 -0.081488 0.799798 11.00000 0.11278 0.04032 = 0.05047 0.02185 0.02761 0.01082 AFIX 43 H7 2 0.253313 -0.155326 0.790282 11.00000 -1.20000 AFIX 0 C13 1 0.419997 0.118225 0.518678 11.00000 0.04732 0.04813 = 0.02703 -0.01177 0.01785 -0.00384 AFIX 137 H13A 2 0.455127 0.144644 0.478409 11.00000 -1.50000 H13B 2 0.352127 0.095809 0.487731 11.00000 -1.50000 H13C 2 0.456839 0.058000 0.549883 11.00000 -1.50000 AFIX 0 C4 1 0.161138 -0.033527 0.590509 11.00000 0.04500 0.02425 = 0.04355 -0.00635 0.01230 -0.01009 AFIX 43 H4 2 0.133220 -0.101988 0.577128 11.00000 -1.20000 AFIX 0 C18 1 0.824340 0.060904 0.677488 11.00000 0.03439 0.06591 = 0.04867 -0.00702 0.01842 -0.01485 AFIX 13 H18 2 0.775724 0.042172 0.710403 11.00000 -1.20000 AFIX 0 C11 1 0.371496 0.159854 0.649854 11.00000 0.03240 0.03069 = 0.02221 0.00163 0.00671 0.00695 AFIX 23 H11A 2 0.420998 0.110012 0.684708 11.00000 -1.20000 H11B 2 0.364546 0.219419 0.686966 11.00000 -1.20000 AFIX 0 C12 1 0.351080 0.291317 0.534681 11.00000 0.03933 0.05604 = 0.05508 0.02989 0.02126 0.00583 AFIX 137 H12A 2 0.381043 0.320996 0.492060 11.00000 -1.50000 H12B 2 0.347184 0.346149 0.575862 11.00000 -1.50000 H12C 2 0.283448 0.265336 0.506760 11.00000 -1.50000 AFIX 0 C17 1 0.116771 0.430263 0.576651 11.00000 0.05484 0.03311 = 0.08430 0.01845 -0.00710 0.00670 AFIX 137 H17A 2 0.055313 0.440256 0.594352 11.00000 -1.50000 H17B 2 0.114182 0.474712 0.527145 11.00000 -1.50000 H17C 2 0.175061 0.450112 0.623246 11.00000 -1.50000 AFIX 0 C19 1 0.656493 0.135401 0.893451 11.00000 0.04727 0.03147 = 0.03879 -0.00634 -0.00785 0.01155 AFIX 13 H19 2 0.634279 0.072740 0.855847 11.00000 -1.20000 AFIX 0 C6 1 0.162442 -0.021295 0.804331 11.00000 0.05625 0.09190 = 0.03837 0.00492 0.02158 -0.01872 AFIX 43 H6 2 0.096785 -0.047936 0.798492 11.00000 -1.20000 AFIX 0 C10 1 0.194329 0.083855 0.819061 11.00000 0.05145 0.06185 = 0.02816 0.00039 0.01189 0.00998 AFIX 43 H10 2 0.153973 0.142474 0.824982 11.00000 -1.20000 HKLF 4 REM s92 in P2(1)/c REM R1 = 0.0563 for 3199 Fo > 4sig(Fo) and 0.1014 for all 4818 data REM 267 parameters refined using 0 restraints END WGHT 0.0847 0.0000 REM Highest difference peak 2.832, deepest hole -1.118, 1-sigma level 0.154 Q1 1 0.5675 0.0403 0.9686 11.00000 0.05 2.83 Q2 1 0.7518 0.1604 0.9735 11.00000 0.05 1.83 Q3 1 0.8739 0.1391 0.7798 11.00000 0.05 0.83 Q4 1 0.2170 -0.0606 0.8394 11.00000 0.05 0.64 Q5 1 0.0394 0.1779 0.6918 11.00000 0.05 0.59 Q6 1 0.2268 -0.1498 0.7027 11.00000 0.05 0.54 Q7 1 0.0364 0.4275 0.6322 11.00000 0.05 0.54 Q8 1 0.5572 -0.0001 0.6346 11.00000 0.05 0.53 Q9 1 0.5964 0.0260 0.8536 11.00000 0.05 0.51 Q10 1 0.9856 0.0282 0.7290 11.00000 0.05 0.50