TITL 2007jmw0011 in P2(1) CELL 0.71073 9.3955 4.8267 10.9702 90.000 104.999 90.000 ZERR 2.00 0.0005 0.0002 0.0005 0.000 0.003 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O UNIT 18 24 8 2 MERG 4 OMIT -3.00 55.00 DFIX 0.88 0.02 N4 H1N N4 H2N DFIX 0.84 0.02 O1 H1O O1 H2O FMAP 2 PLAN 5 SIZE 0.02 0.02 0.30 ACTA EQIV $1 x + 1, y, z EQIV $2 -x + 1, y -1/2, -z + 2 HTAB O1 N3 HTAB O1 N4_$2 HTAB N4 O1_$1 HTAB N4 O1_$2 BOND $H L.S. 6 TEMP -153.00 WGHT 0.007500 0.470200 EXTI 0.027262 FVAR 1.62078 MOLE 1 C1 1 0.373681 0.578748 0.752309 11.00000 0.02365 0.02878 = 0.03572 0.00348 0.00894 0.00373 AFIX 43 H1 2 0.300960 0.719219 0.743948 11.00000 -1.20000 AFIX 0 C2 1 0.505799 0.236587 0.822206 11.00000 0.02789 0.02884 = 0.02897 0.00154 0.00853 -0.00180 AFIX 43 H2 2 0.550602 0.081958 0.870826 11.00000 -1.20000 AFIX 0 C3 1 0.654714 0.230921 0.659038 11.00000 0.02443 0.02389 = 0.02343 -0.00596 0.00649 0.00263 AFIX 23 H3A 2 0.604707 0.180941 0.570824 11.00000 -1.20000 H3B 2 0.700614 0.061037 0.702607 11.00000 -1.20000 AFIX 0 C4 1 0.773082 0.441353 0.659173 11.00000 0.02235 0.02117 = 0.02596 -0.00024 0.01248 0.00589 C5 1 0.885821 0.493359 0.767899 11.00000 0.02016 0.02176 = 0.02512 0.00085 0.00968 0.00278 C6 1 0.990129 0.698624 0.764444 11.00000 0.02139 0.02369 = 0.02885 -0.00238 0.00681 -0.00076 AFIX 43 H6 2 1.066393 0.736736 0.838247 11.00000 -1.20000 AFIX 0 C7 1 0.983777 0.845812 0.655790 11.00000 0.02633 0.02278 = 0.03094 0.00234 0.01617 0.00408 AFIX 43 H7 2 1.055542 0.984090 0.655174 11.00000 -1.20000 AFIX 0 C8 1 0.873177 0.793432 0.547146 11.00000 0.03019 0.02862 = 0.02505 0.00477 0.01403 0.00752 AFIX 43 H8 2 0.868838 0.893979 0.471825 11.00000 -1.20000 AFIX 0 C9 1 0.769453 0.592676 0.550271 11.00000 0.02616 0.02807 = 0.02297 -0.00364 0.00988 0.00553 AFIX 43 H9 2 0.693440 0.556730 0.476023 11.00000 -1.20000 AFIX 0 N1 3 0.544372 0.336049 0.722187 11.00000 0.02088 0.02388 = 0.02038 -0.00153 0.00522 -0.00002 N2 3 0.459728 0.559947 0.675284 11.00000 0.02422 0.02864 = 0.03025 0.00610 0.00968 0.00426 N3 3 0.395727 0.384171 0.844465 11.00000 0.02831 0.03362 = 0.03499 0.00117 0.01387 0.00189 N4 3 0.893059 0.359455 0.883294 11.00000 0.02546 0.01886 = 0.02464 -0.00034 0.00752 0.00150 H1N 2 0.983742 0.343307 0.933527 11.00000 0.05460 H2N 2 0.850435 0.194026 0.878117 11.00000 0.03360 MOLE 2 O1 4 0.227740 0.336351 1.024494 11.00000 0.03116 0.02580 = 0.03154 -0.00125 0.01505 -0.00254 H1O 2 0.276402 0.326680 0.968912 11.00000 -1.50000 H2O 2 0.197031 0.176926 1.039339 11.00000 -1.50000 HKLF 4 REM 2007jmw0011 in P2(1) REM R1 = 0.0553 for 1014 Fo > 4sig(Fo) and 0.0755 for all 1229 data REM 142 parameters refined using 5 restraints END WGHT 0.0000 0.4718 REM Highest difference peak 0.238, deepest hole -0.263, 1-sigma level 0.057 Q1 1 0.4397 0.1779 0.6497 11.00000 0.05 0.24 Q2 1 0.5691 0.2970 0.5558 11.00000 0.05 0.23 Q3 1 0.4761 0.3571 0.8886 11.00000 0.05 0.22 Q4 1 0.7024 0.3667 0.6628 11.00000 0.05 0.22 Q5 1 1.0800 0.6733 0.7785 11.00000 0.05 0.21