TITL 2007src1297y in P2(1)/c CELL 0.71073 6.9077 24.2008 7.7428 90.000 100.062 90.000 ZERR 4.00 0.0008 0.0029 0.0007 0.000 0.006 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O F UNIT 52 44 16 12 4 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 DFIX 0.85 0.02 O21 H21A O21 H21B DFIX 0.89 0.02 N4 H4A N4 H4B EQIV $1 -x+1, -y+1, -z EQIV $2 -x+1, y+1/2, -z+1/2 EQIV $3 -x+2, y+1/2, -z+3/2 EQIV $4 x, y, z+1 HTAB N3 O2_$1 HTAB N4 O2_$2 HTAB N4 O21_$3 HTAB O21 N1 HTAB O21 O2_$4 FMAP 2 PLAN 5 SIZE 0.01 0.03 0.16 ACTA BOND $H L.S. 20 TEMP -153.00 WGHT 0.010000 4.261800 FVAR 0.49620 MOLE 1 C1 1 0.711596 0.566002 0.466123 11.00000 0.02815 0.01487 = 0.02743 0.00158 0.00458 0.00116 C2 1 0.788993 0.576482 0.640342 11.00000 0.02851 0.02008 = 0.02942 -0.00299 0.00474 -0.00006 AFIX 43 H2 2 0.795379 0.613105 0.685153 11.00000 -1.20000 AFIX 0 C3 1 0.857117 0.532126 0.748079 11.00000 0.02739 0.02531 = 0.02617 0.00034 0.00041 -0.00199 AFIX 43 H3 2 0.911202 0.540039 0.866895 11.00000 -1.20000 AFIX 0 C4 1 0.773948 0.469327 0.527718 11.00000 0.02278 0.01719 = 0.03154 -0.00189 0.00601 0.00163 C5 1 0.702979 0.510837 0.409654 11.00000 0.02195 0.02090 = 0.02306 0.00090 0.00072 0.00093 C6 1 0.612637 0.443609 0.182849 11.00000 0.02710 0.02019 = 0.02574 -0.00165 0.00325 -0.00256 C7 1 0.692717 0.402914 0.317261 11.00000 0.02873 0.01585 = 0.03450 0.00121 0.00250 -0.00050 AFIX 43 H7 2 0.689380 0.365171 0.283139 11.00000 -1.20000 AFIX 0 C8 1 0.665961 0.660475 0.382964 11.00000 0.03766 0.01680 = 0.02393 0.00173 -0.00077 0.00167 C9 1 0.501707 0.692720 0.382866 11.00000 0.02635 0.02593 = 0.03167 0.00068 0.00029 -0.00339 AFIX 43 H9 2 0.373650 0.677072 0.365755 11.00000 -1.20000 AFIX 0 C10 1 0.530916 0.748552 0.408596 11.00000 0.03006 0.02117 = 0.03374 0.00273 0.00587 0.00440 C11 1 0.712923 0.773946 0.433863 11.00000 0.03845 0.01577 = 0.02098 0.00157 0.00205 0.00124 C12 1 0.875121 0.739259 0.432394 11.00000 0.03176 0.02788 = 0.02926 0.00061 0.00171 -0.00311 AFIX 43 H12 2 1.003470 0.754722 0.449815 11.00000 -1.20000 AFIX 0 C13 1 0.851838 0.682839 0.406015 11.00000 0.03548 0.02184 = 0.03163 -0.00339 0.00702 0.00577 AFIX 43 H13 2 0.962919 0.659869 0.403870 11.00000 -1.20000 AFIX 0 N1 3 0.852611 0.479388 0.697995 11.00000 0.02594 0.02388 = 0.02772 -0.00079 0.00028 -0.00078 N2 3 0.767318 0.414318 0.478138 11.00000 0.02847 0.01767 = 0.03348 -0.00092 0.00092 -0.00135 N3 3 0.624066 0.496936 0.238279 11.00000 0.02686 0.01438 = 0.02420 0.00351 -0.00030 0.00154 AFIX 43 H3A 2 0.580221 0.523330 0.163414 11.00000 -1.20000 AFIX 0 N4 3 0.732468 0.830835 0.446908 11.00000 0.03887 0.01836 = 0.03487 0.00071 0.00194 -0.00191 AFIX 2 H4A 2 0.625769 0.846918 0.473924 11.00000 -1.50000 H4B 2 0.851037 0.841724 0.500614 11.00000 -1.50000 AFIX 0 O1 4 0.636827 0.603453 0.342715 11.00000 0.04529 0.01387 = 0.02789 -0.00178 -0.00153 0.00157 O2 4 0.541035 0.430303 0.030656 11.00000 0.03953 0.01907 = 0.02788 -0.00381 -0.00091 -0.00184 F1 5 0.369832 0.781562 0.408790 11.00000 0.03254 0.02620 = 0.06658 0.00287 0.00926 0.00450 MOLE 2 O21 4 0.885447 0.380842 0.912928 11.00000 0.04074 0.04155 = 0.04466 0.01184 0.00835 0.01010 AFIX 2 H21A 2 0.891113 0.408074 0.844069 11.00000 -1.50000 H21B 2 0.769213 0.381295 0.935692 11.00000 -1.50000 HKLF 4 REM 2007src1297y in P2(1)/c REM R1 = 0.0919 for 1791 Fo > 4sig(Fo) and 0.1575 for all 2853 data REM 202 parameters refined using 4 restraints END WGHT 0.0000 4.2082 REM Highest difference peak 0.388, deepest hole -0.331, 1-sigma level 0.081 Q1 1 0.7759 0.7514 0.4064 11.00000 0.05 0.39 Q2 1 0.5953 0.6385 0.6345 11.00000 0.05 0.36 Q3 1 0.6966 0.6798 0.2855 11.00000 0.05 0.32 Q4 1 0.5000 0.5000 0.5000 10.50000 0.05 0.32 Q5 1 0.7905 0.4667 0.2059 11.00000 0.05 0.31