TITL 2007may0003 in C2/c CELL 0.71073 20.4199 9.0684 13.7141 90.000 132.070 90.000 ZERR 8.00 0.0005 0.0004 0.0003 0.000 0.001 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O UNIT 80 72 24 16 MERG 2 OMIT -3.00 55.00 DFIX 0.84 0.02 O1 H1O FMAP 2 PLAN 5 ACTA SIZE 0.08 0.04 0.1 EQIV $1 x, -y +1, z + 1/2 HTAB O1 N3_$1 BOND $H L.S. 6 TEMP -153.00 WGHT 0.016200 3.176700 EXTI 0.003801 FVAR 0.54448 C1 1 0.126187 0.104091 0.664412 11.00000 0.02001 0.01769 = 0.02286 -0.00042 0.01506 -0.00181 C2 1 0.092027 0.079019 0.536285 11.00000 0.01898 0.02134 = 0.02223 -0.00085 0.01439 -0.00250 C3 1 0.115151 -0.049908 0.511245 11.00000 0.02585 0.02664 = 0.02404 -0.00318 0.01706 -0.00125 AFIX 43 H3 2 0.091599 -0.068574 0.424751 11.00000 -1.20000 AFIX 0 C4 1 0.171810 -0.152223 0.609385 11.00000 0.03130 0.02303 = 0.03729 -0.00115 0.02552 0.00235 AFIX 43 H4 2 0.187486 -0.238993 0.590293 11.00000 -1.20000 AFIX 0 C5 1 0.205426 -0.127203 0.735420 11.00000 0.02455 0.02324 = 0.03026 0.00548 0.01781 0.00333 AFIX 43 H5 2 0.244456 -0.196576 0.803225 11.00000 -1.20000 AFIX 0 C6 1 0.181854 -0.000440 0.762175 11.00000 0.02278 0.02516 = 0.02127 0.00205 0.01376 -0.00051 AFIX 43 H6 2 0.203900 0.015381 0.848165 11.00000 -1.20000 AFIX 0 C7 1 0.105834 0.242049 0.699427 11.00000 0.02083 0.02305 = 0.02145 -0.00072 0.01489 -0.00183 C8 1 0.029453 0.182962 0.422243 11.00000 0.01808 0.02693 = 0.01884 0.00043 0.01134 -0.00152 AFIX 23 H8A 2 -0.007944 0.125789 0.339399 11.00000 -1.20000 H8B 2 -0.009752 0.229795 0.431857 11.00000 -1.20000 AFIX 0 C9 1 0.067062 0.443301 0.409292 11.00000 0.02680 0.02421 = 0.02091 0.00447 0.01708 0.00675 AFIX 43 H9 2 0.029533 0.494492 0.415805 11.00000 -1.20000 AFIX 0 C10 1 0.158196 0.390009 0.390300 11.00000 0.02545 0.02802 = 0.02536 0.00089 0.01796 0.00035 AFIX 43 H10 2 0.199614 0.400883 0.380133 11.00000 -1.20000 AFIX 0 N1 3 0.135071 0.260352 0.402062 11.00000 0.02410 0.02784 = 0.02742 0.00136 0.01875 0.00339 N2 3 0.075990 0.297910 0.414307 11.00000 0.01948 0.02443 = 0.01694 0.00154 0.01201 0.00234 N3 3 0.118279 0.507076 0.393818 11.00000 0.02872 0.02489 = 0.02101 0.00243 0.01692 0.00190 O1 4 0.125048 0.231929 0.812492 11.00000 0.05217 0.02376 = 0.02877 -0.00032 0.03160 0.00109 O2 4 0.076222 0.352770 0.632521 11.00000 0.03928 0.02546 = 0.02900 0.00657 0.02541 0.01012 H1O 2 0.120937 0.319211 0.837577 11.00000 0.05036 HKLF 4 REM 2007may0003 in C2/c REM R1 = 0.0495 for 1639 Fo > 4sig(Fo) and 0.0721 for all 2131 data REM 141 parameters refined using 1 restraints END WGHT 0.0142 3.2436 REM Highest difference peak 0.295, deepest hole -0.232, 1-sigma level 0.052 Q1 1 0.0645 0.1354 0.4900 11.00000 0.05 0.30 Q2 1 0.1158 0.1023 0.6043 11.00000 0.05 0.26 Q3 1 0.1351 0.1913 0.6860 11.00000 0.05 0.22 Q4 1 0.1540 0.0575 0.7092 11.00000 0.05 0.22 Q5 1 0.1760 -0.0774 0.5854 11.00000 0.05 0.21