TITL 2009src0268p21c in P2(1)/c CELL 0.71073 9.4839 11.0427 26.0770 90.000 95.022 90.000 ZERR 4.00 0.0001 0.0002 0.0004 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O P S PD CL UNIT 128 124 4 8 4 4 4 0 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 SADI C41 C42 C42 C43 DFIX 1.55 0.005 C41 C42 ISOR 0.005 C41 C42 FMAP 2 PLAN 10 SIZE 0.03 0.18 0.23 ACTA 50.00 BOND $H L.S. 4 TEMP -153.00 WGHT 0.049300 24.326900 FVAR 0.32030 MOLE 1 C2 1 -0.236257 0.214286 0.086256 11.00000 0.02106 0.01973 = 0.02108 -0.00107 -0.00188 0.00047 AFIX 43 H2 2 -0.257162 0.221888 0.121080 11.00000 -1.20000 AFIX 0 C3 1 -0.330330 0.231734 0.049211 11.00000 0.01634 0.02842 = 0.02976 -0.00034 -0.00617 0.00383 AFIX 43 H3 2 -0.424890 0.253254 0.054597 11.00000 -1.20000 AFIX 0 C4 1 -0.283225 0.216480 -0.002008 11.00000 0.02657 0.02831 = 0.02302 0.00080 -0.01201 -0.00013 AFIX 43 H4 2 -0.352987 0.228363 -0.029979 11.00000 -1.20000 AFIX 0 C5 1 -0.143699 0.185563 -0.015411 11.00000 0.02567 0.02759 = 0.01530 -0.00012 -0.00700 -0.00402 AFIX 43 H5 2 -0.120779 0.177082 -0.049970 11.00000 -1.20000 AFIX 0 C6 1 -0.053214 0.170518 0.023489 11.00000 0.01970 0.01781 = 0.01581 0.00054 -0.00331 -0.00192 C7 1 0.096356 0.141163 0.017233 11.00000 0.01983 0.01610 = 0.01498 -0.00118 -0.00327 0.00020 C9 1 0.344937 0.096756 -0.009573 11.00000 0.01536 0.03127 = 0.02302 -0.00017 0.00031 0.00295 AFIX 43 H9 2 0.432897 0.081422 -0.023189 11.00000 -1.20000 AFIX 0 C10 1 0.318475 0.102954 0.043085 11.00000 0.01780 0.02053 = 0.02273 0.00233 -0.00639 -0.00028 AFIX 43 H10 2 0.394514 0.090358 0.068740 11.00000 -1.20000 AFIX 0 C11 1 0.174155 0.128773 0.059256 11.00000 0.01745 0.01644 = 0.01293 -0.00153 -0.00215 -0.00161 C13 1 -0.149882 0.059788 0.202348 11.00000 0.01288 0.02394 = 0.01531 0.00406 -0.00694 0.00007 C14 1 -0.244760 0.058041 0.251958 11.00000 0.02275 0.02963 = 0.02381 0.00501 -0.00053 -0.00338 AFIX 137 H14A 2 -0.316524 -0.005790 0.247276 11.00000 -1.50000 H14B 2 -0.291398 0.136629 0.254869 11.00000 -1.50000 H14C 2 -0.183077 0.042238 0.283386 11.00000 -1.50000 AFIX 66 C15 1 0.347623 0.241841 0.174932 11.00000 0.01459 0.01512 = 0.01838 -0.00327 -0.00152 -0.00102 C16 1 0.455818 0.246595 0.214442 11.00000 0.02006 0.02201 = 0.01935 -0.00230 -0.00760 0.00187 AFIX 43 H16 2 0.460479 0.187646 0.241070 11.00000 -1.20000 AFIX 65 C17 1 0.557194 0.337602 0.214991 11.00000 0.02536 0.01972 = 0.03467 -0.00634 0.00436 -0.00153 AFIX 43 H17 2 0.631140 0.340851 0.241994 11.00000 -1.20000 AFIX 65 C18 1 0.550375 0.423854 0.176030 11.00000 0.01975 0.01742 = 0.03153 -0.00421 -0.00194 -0.00287 AFIX 43 H18 2 0.619661 0.486053 0.176406 11.00000 -1.20000 AFIX 65 C19 1 0.442181 0.419102 0.136520 11.00000 0.02473 0.01974 = 0.02610 0.00252 -0.00190 -0.00243 AFIX 43 H19 2 0.437521 0.478052 0.109892 11.00000 -1.20000 AFIX 65 C20 1 0.340805 0.328096 0.135970 11.00000 0.03045 0.01358 = 0.02561 -0.00126 0.00632 -0.00026 AFIX 43 H20 2 0.266859 0.324848 0.108967 11.00000 -1.20000 AFIX 0 C21 1 0.330645 -0.022179 0.160103 11.00000 0.02050 0.01360 = 0.01476 -0.00049 -0.00527 0.00120 C22 1 0.258303 -0.127182 0.148222 11.00000 0.02082 0.01978 = 0.01797 -0.00103 -0.00731 -0.00271 AFIX 43 H22 2 0.157889 -0.128150 0.146918 11.00000 -1.20000 AFIX 0 C23 1 0.332575 -0.234139 0.137892 11.00000 0.03358 0.01923 = 0.01876 -0.00183 -0.00493 -0.00234 AFIX 43 H23 2 0.280611 -0.306415 0.130237 11.00000 -1.20000 AFIX 0 C24 1 0.478791 -0.236934 0.138572 11.00000 0.03054 0.01934 = 0.01933 -0.00099 -0.00377 0.00677 AFIX 43 H24 2 0.526877 -0.309768 0.131595 11.00000 -1.20000 AFIX 0 C25 1 0.551676 -0.132668 0.149492 11.00000 0.01990 0.02426 = 0.02114 0.00018 -0.00309 0.00391 AFIX 43 H25 2 0.651933 -0.131859 0.149897 11.00000 -1.20000 AFIX 0 C26 1 0.478227 -0.025525 0.160237 11.00000 0.02098 0.01658 = 0.01539 0.00084 -0.00351 -0.00068 AFIX 43 H26 2 0.530703 0.046534 0.167793 11.00000 -1.20000 AFIX 66 C27 1 0.158063 0.091322 0.247074 11.00000 0.01471 0.01880 = 0.02039 0.00014 -0.00892 0.00151 C28 1 0.141736 0.192627 0.277634 11.00000 0.02024 0.01630 = 0.02297 0.00092 -0.00456 -0.00071 AFIX 43 H28 2 0.164700 0.270719 0.265543 11.00000 -1.20000 AFIX 65 C29 1 0.091809 0.179672 0.325884 11.00000 0.02587 0.02493 = 0.02331 -0.00552 -0.00299 0.00360 AFIX 43 H29 2 0.080650 0.248910 0.346770 11.00000 -1.20000 AFIX 65 C30 1 0.058208 0.065412 0.343575 11.00000 0.02940 0.03207 = 0.02300 0.00274 -0.00130 0.00318 AFIX 43 H30 2 0.024085 0.056559 0.376552 11.00000 -1.20000 AFIX 65 C31 1 0.074535 -0.035894 0.313016 11.00000 0.02469 0.01989 = 0.02892 0.00898 -0.00417 0.00010 AFIX 43 H31 2 0.051570 -0.113985 0.325107 11.00000 -1.20000 AFIX 65 C32 1 0.124462 -0.022941 0.264766 11.00000 0.01364 0.01756 = 0.02552 -0.00098 -0.00751 0.00229 AFIX 43 H32 2 0.135620 -0.092179 0.243880 11.00000 -1.20000 AFIX 0 N1 3 -0.101424 0.183590 0.073595 11.00000 0.01473 0.01681 = 0.01798 -0.00146 -0.00621 -0.00125 O12A 4 -0.098538 0.163660 0.188741 11.00000 0.01890 0.01873 = 0.01533 0.00182 -0.00386 -0.00113 O12B 4 -0.123312 -0.035481 0.178308 11.00000 0.03548 0.01788 = 0.03122 -0.00166 -0.00262 -0.00530 P1 5 0.225189 0.113282 0.176327 11.00000 0.01446 0.01307 = 0.01352 0.00049 -0.00467 -0.00047 S8 6 0.195811 0.120971 -0.041056 11.00000 0.02054 0.03167 = 0.01449 0.00005 -0.00189 0.00140 PD1 7 0.051196 0.145522 0.125250 11.00000 0.01302 0.01311 = 0.01280 -0.00052 -0.00370 0.00001 MOLE 2 C41 1 0.314692 0.441176 -0.004501 11.00000 0.14721 0.12231 = 0.13727 0.00340 0.01075 -0.00142 AFIX 137 H41A 2 0.290670 0.453232 -0.041467 11.00000 -1.50000 H41B 2 0.343253 0.356847 0.001889 11.00000 -1.50000 H41C 2 0.392872 0.495101 0.007403 11.00000 -1.50000 AFIX 0 C42 1 0.182932 0.470402 0.025241 11.00000 0.06230 0.04673 = 0.09432 0.01587 -0.00795 -0.00026 AFIX 23 H42A 2 0.165050 0.403712 0.049202 11.00000 -1.20000 H42B 2 0.198499 0.546019 0.045336 11.00000 -1.20000 AFIX 0 C43 1 0.065506 0.483990 -0.012733 11.00000 0.06549 0.02156 = 0.04128 0.00069 -0.00617 -0.00457 AFIX 23 H43A 2 0.050029 0.407457 -0.032187 11.00000 -1.20000 H43B 2 0.086299 0.548533 -0.037320 11.00000 -1.20000 HKLF 4 REM 2009src0268p21c in P2(1)/c REM R1 = 0.0585 for 5109 Fo > 4sig(Fo) and 0.0681 for all 5891 data REM 321 parameters refined using 14 restraints END WGHT 0.0491 24.3713 REM Highest difference peak 2.151, deepest hole -2.054, 1-sigma level 0.149 Q1 1 0.5262 0.3390 0.2060 11.00000 0.05 2.15 Q2 1 0.1698 0.4992 0.0556 11.00000 0.05 2.00 Q3 1 0.3587 0.3274 0.1497 11.00000 0.05 1.98 Q4 1 0.1808 0.0954 0.2362 11.00000 0.05 1.75 Q5 1 0.4203 0.4449 -0.0088 11.00000 0.05 1.56 Q6 1 0.0495 0.0596 0.3568 11.00000 0.05 1.46 Q7 1 0.4685 0.4330 0.1427 11.00000 0.05 1.39 Q8 1 0.5448 0.4333 0.1626 11.00000 0.05 1.36 Q9 1 0.4229 0.2387 0.2110 11.00000 0.05 1.29 Q10 1 0.0508 -0.0396 0.3224 11.00000 0.05 0.88