TITL 2009src0464p21n in P2(1)/n CELL 0.71073 8.1049 6.1023 17.6777 90.000 92.219 90.000 ZERR 4.00 0.0002 0.0002 0.0005 0.000 0.002 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O F UNIT 40 24 12 4 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 DFIX 0.89 0.02 N12 H12a N12 H12b FMAP 2 PLAN 10 ACTA SIZE 0.24 0.13 0.06 EQIV_$1 x, y+1, z HTAB N12 N11_$1 EQIV_$2 -x+3, -y+1, -z+1 HTAB N12 N14_$2 BOND $H L.S. 4 TEMP -153.00 WGHT 0.051800 0.394700 FVAR 0.35363 MOLE 1 C1 1 0.466831 0.242970 0.293823 11.00000 0.01299 0.02721 = 0.02648 -0.00386 -0.00171 -0.00340 C2 1 0.528664 0.450591 0.282162 11.00000 0.01741 0.02377 = 0.02850 0.00163 -0.00356 0.00168 AFIX 43 H2 2 0.466551 0.556481 0.253818 11.00000 -1.20000 AFIX 0 C3 1 0.684491 0.500055 0.313128 11.00000 0.01803 0.01727 = 0.02436 -0.00007 -0.00043 -0.00057 AFIX 43 H3 2 0.729848 0.641863 0.306193 11.00000 -1.20000 AFIX 0 C4 1 0.774746 0.342447 0.354379 11.00000 0.01569 0.01680 = 0.01846 -0.00192 -0.00089 0.00069 C5 1 0.707720 0.134227 0.365018 11.00000 0.02078 0.01789 = 0.02139 0.00065 -0.00102 -0.00104 AFIX 43 H5 2 0.769020 0.027086 0.393151 11.00000 -1.20000 AFIX 0 C6 1 0.551813 0.083306 0.334617 11.00000 0.02041 0.01999 = 0.02562 -0.00086 0.00156 -0.00511 AFIX 43 H6 2 0.504955 -0.057555 0.341707 11.00000 -1.20000 AFIX 0 C7 1 0.939020 0.393398 0.386284 11.00000 0.01571 0.01201 = 0.02027 -0.00022 -0.00050 -0.00120 C9 1 1.138844 0.616660 0.422511 11.00000 0.01475 0.01785 = 0.01887 0.00036 -0.00219 -0.00007 C10 1 1.179727 0.403640 0.440216 11.00000 0.01545 0.01409 = 0.02149 0.00041 -0.00239 -0.00029 C13 1 1.322207 0.323506 0.479796 11.00000 0.01948 0.01204 = 0.02351 -0.00005 -0.00091 -0.00157 N11 3 1.049828 0.263850 0.415738 11.00000 0.01602 0.01444 = 0.02241 -0.00039 -0.00279 -0.00038 N12 3 1.211545 0.810271 0.430433 11.00000 0.01792 0.01497 = 0.03487 0.00147 -0.00775 -0.00081 N14 3 1.436218 0.254438 0.512812 11.00000 0.02172 0.01736 = 0.03273 0.00233 -0.00611 -0.00037 O8 4 0.984807 0.612490 0.387844 11.00000 0.01544 0.01423 = 0.02359 0.00119 -0.00375 -0.00078 F1 5 0.315173 0.193193 0.263241 11.00000 0.01625 0.03845 = 0.04557 -0.00017 -0.00923 -0.00769 H12A 2 1.151117 0.928936 0.422808 11.00000 0.03010 H12B 2 1.311121 0.813696 0.451995 11.00000 0.04181 HKLF 4 REM 2009src0464p21n in P2(1)/n REM R1 = 0.0396 for 1732 Fo > 4sig(Fo) and 0.0466 for all 1992 data REM 144 parameters refined using 2 restraints END WGHT 0.0506 0.4040 REM Highest difference peak 0.228, deepest hole -0.258, 1-sigma level 0.052 Q1 1 0.9807 0.8895 0.3858 11.00000 0.05 0.23 Q2 1 0.8619 0.3595 0.3674 11.00000 0.05 0.20 Q3 1 0.5329 0.1675 0.3009 11.00000 0.05 0.19 Q4 1 0.6450 0.1077 0.3442 11.00000 0.05 0.19 Q5 1 1.0514 0.1096 0.4192 11.00000 0.05 0.18 Q6 1 1.1881 1.1275 0.4366 11.00000 0.05 0.18 Q7 1 1.1779 0.5099 0.4188 11.00000 0.05 0.17 Q8 1 1.1269 0.3132 0.4256 11.00000 0.05 0.17 Q9 1 0.6877 -0.0097 0.3115 11.00000 0.05 0.17 Q10 1 0.7735 0.2099 0.3399 11.00000 0.05 0.17