TITL 2009src0002r in P2(1)/c CELL 0.71073 6.4630 12.9251 20.8621 90.000 93.690 90.000 ZERR 4.00 0.0008 0.0014 0.0023 0.000 0.004 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H B N O UNIT 68 104 4 4 12 MERG 2 OMIT -3.00 50.00 SHEL 7 0.84 FMAP 2 PLAN 10 SIZE 0.02 0.06 0.10 ACTA 50.00 BOND $H L.S. 4 TEMP -153.00 WGHT 0.000000 6.297400 FVAR 0.64357 MOLE 1 C14 1 -0.040502 -0.079046 0.096922 11.00000 0.04124 0.03864 = 0.03125 -0.00437 0.00129 0.00388 AFIX 43 H14 2 -0.182551 -0.098038 0.096668 11.00000 -1.20000 AFIX 0 C11 1 0.369266 -0.021195 0.098944 11.00000 0.04662 0.04424 = 0.03117 -0.00250 0.00020 0.00618 AFIX 43 H11 2 0.511027 -0.001829 0.098780 11.00000 -1.20000 AFIX 0 C15 1 0.046808 -0.020947 0.148103 11.00000 0.04965 0.04095 = 0.02531 0.00341 0.00736 0.00228 AFIX 43 H15 2 -0.036355 -0.001701 0.182088 11.00000 -1.20000 AFIX 0 C10 1 0.254129 0.009342 0.150199 11.00000 0.04096 0.04278 = 0.02375 0.00071 0.00011 0.00115 C13 1 0.073575 -0.109589 0.046795 11.00000 0.05389 0.03106 = 0.02546 -0.00003 -0.00375 0.00433 C3 1 0.384993 0.182746 0.291578 11.00000 0.03772 0.03690 = 0.02419 -0.00642 0.00147 -0.00526 C12 1 0.280910 -0.079187 0.048304 11.00000 0.05309 0.04779 = 0.02182 -0.00294 0.00792 0.01075 AFIX 43 H12 2 0.363046 -0.098504 0.014086 11.00000 -1.20000 AFIX 0 C16 1 -0.024089 -0.168049 -0.010191 11.00000 0.05675 0.04107 = 0.02752 0.00103 -0.00303 0.00196 AFIX 23 H16A 2 -0.156167 -0.199164 0.001771 11.00000 -1.20000 H16B 2 -0.056314 -0.118961 -0.045872 11.00000 -1.20000 AFIX 0 C7 1 0.340922 0.290236 0.264283 11.00000 0.05187 0.04596 = 0.03044 -0.00456 0.00330 -0.00181 AFIX 137 H7B 2 0.372778 0.291764 0.218996 11.00000 -1.50000 H7C 2 0.427310 0.341071 0.288399 11.00000 -1.50000 H7A 2 0.194292 0.307113 0.267870 11.00000 -1.50000 AFIX 0 C4 1 0.599762 0.141784 0.276605 11.00000 0.04519 0.05171 = 0.02316 -0.00831 -0.00141 -0.00121 C22 1 0.034334 -0.289975 -0.095170 11.00000 0.08618 0.04744 = 0.02009 -0.00580 -0.00200 0.00433 AFIX 23 H22B 2 0.025885 -0.233402 -0.127223 11.00000 -1.20000 H22A 2 -0.105968 -0.319727 -0.092418 11.00000 -1.20000 AFIX 0 C9 1 0.674005 0.050834 0.318523 11.00000 0.06513 0.04329 = 0.03608 -0.01061 -0.00731 0.01409 AFIX 137 H9C 2 0.563774 -0.001164 0.319067 11.00000 -1.50000 H9A 2 0.708962 0.075163 0.362379 11.00000 -1.50000 H9B 2 0.797018 0.020021 0.301077 11.00000 -1.50000 AFIX 0 C6 1 0.337989 0.179522 0.361914 11.00000 0.04952 0.04598 = 0.02876 -0.00505 0.01097 -0.00217 AFIX 137 H6B 2 0.198626 0.207075 0.366816 11.00000 -1.50000 H6A 2 0.439926 0.221550 0.387088 11.00000 -1.50000 H6C 2 0.345072 0.107861 0.377244 11.00000 -1.50000 AFIX 0 C21 1 0.182212 -0.372169 -0.115194 11.00000 0.10611 0.05491 = 0.03055 -0.01063 0.00900 0.01047 AFIX 23 H21B 2 0.132398 -0.400101 -0.157604 11.00000 -1.20000 H21A 2 0.320271 -0.340809 -0.119701 11.00000 -1.20000 AFIX 0 C18 1 0.125778 -0.334224 0.013767 11.00000 0.09480 0.04601 = 0.02233 -0.00107 -0.00134 0.01259 AFIX 23 H18B 2 -0.013031 -0.364984 0.017869 11.00000 -1.20000 H18A 2 0.176819 -0.307835 0.056446 11.00000 -1.20000 AFIX 0 C8 1 0.766937 0.223030 0.273989 11.00000 0.04591 0.06550 = 0.04053 -0.00613 0.00235 -0.00499 AFIX 137 H8B 2 0.897005 0.190204 0.263310 11.00000 -1.50000 H8A 2 0.786681 0.257177 0.315878 11.00000 -1.50000 H8C 2 0.725611 0.274430 0.241082 11.00000 -1.50000 AFIX 0 C19 1 0.270744 -0.414757 -0.008173 11.00000 0.13153 0.05993 = 0.03356 -0.00933 -0.00635 0.03100 AFIX 23 H19B 2 0.410779 -0.384468 -0.010436 11.00000 -1.20000 H19A 2 0.280317 -0.472140 0.023311 11.00000 -1.20000 AFIX 0 B1 3 0.353890 0.073913 0.206624 11.00000 0.04484 0.03889 = 0.02239 0.00907 -0.00154 0.00278 N17 4 0.110702 -0.249486 -0.032098 11.00000 0.06096 0.04594 = 0.01659 0.00007 0.00438 0.01236 O20 5 0.201168 -0.454313 -0.070049 11.00000 0.14393 0.04814 = 0.03852 -0.00463 0.00560 0.02361 O2 5 0.244901 0.111154 0.255720 11.00000 0.04640 0.04559 = 0.02783 -0.00688 0.00790 -0.00561 O5 5 0.558718 0.098562 0.211527 11.00000 0.04338 0.06296 = 0.02589 -0.00719 0.00217 0.00066 HKLF 4 REM 2009src0002r in P2(1)/c REM R1 = 0.1050 for 1725 Fo > 4sig(Fo) and 0.1909 for all 3017 data REM 203 parameters refined using 0 restraints END WGHT 0.0000 6.2394 REM Highest difference peak 0.304, deepest hole -0.308, 1-sigma level 0.066 Q1 1 0.4949 -0.2066 -0.0801 11.00000 0.05 0.30 Q2 1 0.6175 0.0451 0.0962 11.00000 0.05 0.28 Q3 1 0.5559 -0.2138 -0.1051 11.00000 0.05 0.27 Q4 1 0.2758 0.0352 0.2664 11.00000 0.05 0.27 Q5 1 0.6742 0.1157 0.1117 11.00000 0.05 0.26 Q6 1 0.1501 -0.5293 -0.0905 11.00000 0.05 0.24 Q7 1 0.4394 -0.0622 0.1686 11.00000 0.05 0.24 Q8 1 -0.1546 -0.0336 0.1230 11.00000 0.05 0.24 Q9 1 0.6077 -0.0442 0.1151 11.00000 0.05 0.23 Q10 1 0.5055 -0.3190 -0.0008 11.00000 0.05 0.23