TITL 2009src0667a in P2(1)2(1)2(1) CELL 0.71073 8.3288 9.0098 25.4028 90.000 90.000 90.000 ZERR 4.00 0.0002 0.0003 0.0008 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H O UNIT 64 88 44 MERG 4 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 5 SIZE 0.03 0.12 0.17 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.007400 1.399300 FVAR 0.52595 MOLE 1 C1 1 0.228348 0.617113 0.931768 11.00000 0.02304 0.02406 = 0.01733 -0.00215 0.00222 -0.00055 AFIX 13 H1 2 0.172637 0.715271 0.933763 11.00000 -1.20000 AFIX 0 C2 1 0.103179 0.496012 0.927435 11.00000 0.02175 0.02306 = 0.01712 -0.00140 0.00185 -0.00143 AFIX 13 H2 2 0.032591 0.496043 0.959279 11.00000 -1.20000 AFIX 0 C3 1 0.003369 0.522491 0.877956 11.00000 0.02225 0.02068 = 0.01812 -0.00162 0.00117 -0.00225 AFIX 13 H3 2 -0.054748 0.619131 0.881380 11.00000 -1.20000 AFIX 0 C4 1 0.111844 0.528363 0.830207 11.00000 0.02086 0.02349 = 0.01517 0.00032 -0.00099 0.00123 AFIX 13 H4 2 0.162686 0.429686 0.823360 11.00000 -1.20000 AFIX 0 C5 1 0.238621 0.647393 0.840437 11.00000 0.02603 0.02329 = 0.01855 0.00116 0.00233 -0.00132 AFIX 13 H5 2 0.187536 0.747521 0.843255 11.00000 -1.20000 AFIX 0 C6 1 0.337516 0.600963 0.979412 11.00000 0.02250 0.03309 = 0.02033 -0.00161 0.00149 -0.00189 AFIX 23 H6A 2 0.395737 0.505192 0.978618 11.00000 -1.20000 H6B 2 0.416411 0.683010 0.981108 11.00000 -1.20000 AFIX 0 C7 1 0.292414 0.624357 1.071602 11.00000 0.02869 0.01853 = 0.02073 0.00127 -0.00369 -0.00051 C8 1 0.165885 0.635807 1.112991 11.00000 0.03152 0.03550 = 0.02066 0.00061 0.00030 0.00332 AFIX 137 H8A 2 0.214716 0.622266 1.147760 11.00000 -1.50000 H8B 2 0.084633 0.558836 1.107218 11.00000 -1.50000 H8C 2 0.115208 0.733839 1.111176 11.00000 -1.50000 AFIX 0 C9 1 0.124028 0.236175 0.948483 11.00000 0.02758 0.02368 = 0.02148 0.00284 -0.00420 -0.00404 C10 1 0.231679 0.104384 0.942367 11.00000 0.02855 0.02290 = 0.02823 0.00012 -0.00325 -0.00354 AFIX 137 H10A 2 0.329341 0.119177 0.963234 11.00000 -1.50000 H10B 2 0.260419 0.092479 0.905196 11.00000 -1.50000 H10C 2 0.175798 0.015163 0.954663 11.00000 -1.50000 AFIX 0 C11 1 -0.246580 0.416104 0.901264 11.00000 0.02289 0.03602 = 0.02252 0.00236 -0.00067 -0.00267 C12 1 -0.352603 0.284068 0.895526 11.00000 0.04096 0.04909 = 0.03730 -0.00417 0.00654 -0.02110 AFIX 137 H12A 2 -0.336772 0.217452 0.925578 11.00000 -1.50000 H12B 2 -0.325875 0.231632 0.862882 11.00000 -1.50000 H12C 2 -0.464957 0.316202 0.894341 11.00000 -1.50000 AFIX 0 C13 1 0.047524 0.508845 0.738715 11.00000 0.02708 0.02391 = 0.01786 -0.00098 0.00226 -0.00499 C14 1 -0.039226 0.585169 0.695195 11.00000 0.03525 0.03518 = 0.01890 0.00197 -0.00089 0.00205 AFIX 137 H14A 2 -0.019514 0.532580 0.662049 11.00000 -1.50000 H14B 2 -0.000617 0.687568 0.692193 11.00000 -1.50000 H14C 2 -0.154641 0.585592 0.702699 11.00000 -1.50000 AFIX 0 C15 1 0.413159 0.775750 0.782432 11.00000 0.02982 0.03471 = 0.02274 0.00368 -0.00168 -0.00987 C16 1 0.533229 0.751539 0.739724 11.00000 0.04721 0.05894 = 0.03148 -0.00281 0.01511 -0.02228 AFIX 137 H16A 2 0.540125 0.840747 0.717768 11.00000 -1.50000 H16B 2 0.499956 0.667051 0.718014 11.00000 -1.50000 H16C 2 0.638497 0.730912 0.755331 11.00000 -1.50000 AFIX 0 O1 3 0.329681 0.615700 0.886088 11.00000 0.02179 0.03158 = 0.01886 0.00067 0.00104 -0.00216 O2 3 0.226862 0.607056 1.023425 11.00000 0.02315 0.03828 = 0.01689 -0.00179 0.00079 -0.00293 O3 3 0.435330 0.630587 1.078676 11.00000 0.02498 0.03395 = 0.02298 -0.00267 -0.00379 0.00123 O4 3 0.186878 0.355065 0.922928 11.00000 0.02354 0.02096 = 0.02163 0.00155 0.00046 0.00049 O5 3 0.000872 0.240410 0.973112 11.00000 0.03434 0.03186 = 0.03937 0.00763 0.01549 -0.00174 O6 3 -0.112529 0.404412 0.870445 11.00000 0.02252 0.02503 = 0.02077 -0.00247 0.00177 -0.00522 O7 3 -0.270313 0.520169 0.929875 11.00000 0.02604 0.03540 = 0.03174 -0.00128 0.00716 0.00114 O8 3 0.018842 0.576806 0.785700 11.00000 0.02871 0.02659 = 0.01690 0.00164 -0.00045 0.00212 O9 3 0.131251 0.402039 0.734111 11.00000 0.05830 0.03673 = 0.02176 -0.00310 0.00027 0.01548 O10 3 0.347763 0.643314 0.797744 11.00000 0.03105 0.02825 = 0.02327 -0.00052 0.00911 -0.00687 O11 3 0.378220 0.891192 0.802642 11.00000 0.04283 0.03112 = 0.05128 0.00585 0.00694 -0.00669 HKLF 4 REM 2009src0667a in P2(1)2(1)2(1) REM R1 = 0.0445 for 2245 Fo > 4sig(Fo) and 0.0532 for all 2507 data REM 249 parameters refined using 0 restraints END WGHT 0.0059 1.4135 REM Highest difference peak 0.235, deepest hole -0.207, 1-sigma level 0.048 Q1 1 0.6302 0.8061 0.7384 11.00000 0.05 0.24 Q2 1 0.1784 0.5780 0.8404 11.00000 0.05 0.20 Q3 1 0.3809 0.9289 0.7674 11.00000 0.05 0.19 Q4 1 0.3796 0.5216 0.8842 11.00000 0.05 0.19 Q5 1 0.1806 0.5468 0.9277 11.00000 0.05 0.19