TITL 2007jmw0004 in P2(1)/c CELL 0.71073 15.0606 14.3262 8.1711 90.000 90.000 90.000 ZERR 8.00 0.0007 0.0007 0.0005 0.000 0.000 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H CL N UNIT 72 72 8 16 MERG 2 OMIT -3.00 55.00 OMIT 3 5 0 TWIN 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 2 FMAP 2 PLAN 5 SIZE 0.02 0.08 0.12 ACTA BOND $H L.S. 12 TEMP -153.00 WGHT 0.038400 3.156700 BASF 0.51467 FVAR 0.58421 MOLE 1 C1 1 0.419632 0.163382 0.553485 11.00000 0.01391 0.02741 = 0.03213 0.00333 0.00080 0.00087 C2 1 0.506944 0.153040 0.621336 11.00000 0.02000 0.02057 = 0.03699 0.00131 0.00573 -0.00269 C3 1 0.548438 0.173191 0.772049 11.00000 0.01702 0.02822 = 0.03541 -0.00108 -0.00369 -0.00253 AFIX 43 H3 2 0.516258 0.200261 0.860063 11.00000 -1.20000 AFIX 0 C4 1 0.637042 0.152241 0.786850 11.00000 0.02306 0.03580 = 0.03491 0.00516 -0.00419 -0.00354 AFIX 43 H4 2 0.666399 0.164362 0.887537 11.00000 -1.20000 AFIX 0 C5 1 0.685223 0.113329 0.656624 11.00000 0.01919 0.03384 = 0.05011 0.00510 0.00174 0.00184 AFIX 43 H5 2 0.746607 0.100559 0.671293 11.00000 -1.20000 AFIX 0 C6 1 0.646432 0.093097 0.508491 11.00000 0.02265 0.02959 = 0.03931 0.00075 0.00537 0.00226 AFIX 43 H6 2 0.679422 0.066494 0.421058 11.00000 -1.20000 AFIX 0 C7 1 0.556355 0.113518 0.492861 11.00000 0.02801 0.02214 = 0.03137 0.00821 0.00163 -0.00273 C8 1 0.339713 0.202042 0.633882 11.00000 0.02024 0.03171 = 0.02618 -0.00092 -0.00212 0.00000 AFIX 23 H8A 2 0.292353 0.210967 0.551332 11.00000 -1.20000 H8B 2 0.354017 0.263780 0.681504 11.00000 -1.20000 AFIX 0 C9 1 0.519021 0.073863 0.199200 11.00000 0.03494 0.03804 = 0.03176 -0.00330 -0.00033 0.00391 AFIX 137 H9A 2 0.526668 0.129183 0.130073 11.00000 -1.50000 H9B 2 0.469862 0.036040 0.157044 11.00000 -1.50000 H9C 2 0.573754 0.036872 0.198133 11.00000 -1.50000 AFIX 0 C10 1 -0.079393 0.164149 0.382467 11.00000 0.01929 0.02776 = 0.02608 -0.00268 0.00256 -0.00055 C11 1 0.007265 0.154212 0.316230 11.00000 0.02227 0.02153 = 0.02098 -0.00333 -0.00416 0.00063 C12 1 0.046748 0.169400 0.163946 11.00000 0.02904 0.02657 = 0.02597 -0.00304 -0.00158 0.00337 AFIX 43 H12 2 0.013653 0.194513 0.075304 11.00000 -1.20000 AFIX 0 C13 1 0.135358 0.146817 0.146058 11.00000 0.02722 0.03436 = 0.03479 -0.00280 0.01289 -0.00238 AFIX 43 H13 2 0.163414 0.155745 0.043111 11.00000 -1.20000 AFIX 0 C14 1 0.185146 0.110510 0.278920 11.00000 0.02290 0.02954 = 0.04634 -0.00491 0.00310 -0.00177 AFIX 43 H14 2 0.246214 0.096645 0.262894 11.00000 -1.20000 AFIX 0 C15 1 0.148345 0.094834 0.428840 11.00000 0.02261 0.02321 = 0.04032 -0.00858 -0.01063 0.00207 AFIX 43 H15 2 0.182240 0.070016 0.516709 11.00000 -1.20000 AFIX 0 C16 1 0.057640 0.117121 0.447681 11.00000 0.02135 0.02318 = 0.02331 -0.00178 -0.00062 -0.00081 C17 1 -0.161327 0.200354 0.302404 11.00000 0.01783 0.02967 = 0.03750 0.00297 -0.00671 0.00329 AFIX 23 H17A 2 -0.149145 0.262175 0.253137 11.00000 -1.20000 H17B 2 -0.208763 0.208060 0.385184 11.00000 -1.20000 AFIX 0 C18 1 0.023653 0.083409 0.742019 11.00000 0.04300 0.03991 = 0.01838 -0.00221 -0.00389 0.00295 AFIX 137 H18A 2 0.058013 0.025319 0.742643 11.00000 -1.50000 H18B 2 -0.031178 0.074637 0.804746 11.00000 -1.50000 H18C 2 0.058878 0.133461 0.791699 11.00000 -1.50000 AFIX 0 CL1 3 0.300069 0.125262 0.793439 11.00000 0.02751 0.04178 = 0.03677 0.00194 0.00864 0.00106 CL2 3 -0.198139 0.119362 0.143911 11.00000 0.02779 0.04842 = 0.03957 0.00073 -0.00936 -0.00033 N1 4 0.499582 0.102527 0.364401 11.00000 0.02028 0.02622 = 0.03092 0.00110 0.00051 -0.00126 N2 4 0.416227 0.134042 0.400380 11.00000 0.02459 0.02403 = 0.02885 0.00219 -0.00010 0.00341 N3 4 0.001974 0.108107 0.575955 11.00000 0.03341 0.02888 = 0.02559 -0.00225 -0.00328 0.00499 N4 4 -0.081825 0.137479 0.536492 11.00000 0.02050 0.02891 = 0.03333 -0.00109 0.00438 0.00224 HKLF 4 REM 2007jmw0004 in P2(1)/c REM R1 = 0.0656 for 2872 Fo > 4sig(Fo) and 0.0958 for all 3840 data REM 220 parameters refined using 0 restraints END WGHT 0.0338 3.3052 REM Highest difference peak 0.461, deepest hole -0.356, 1-sigma level 0.079 Q1 1 -0.2017 0.1227 0.0275 11.00000 0.05 0.46 Q2 1 -0.1978 0.1215 0.2738 11.00000 0.05 0.43 Q3 1 0.3075 0.1237 0.9097 11.00000 0.05 0.41 Q4 1 0.2966 0.1191 0.6770 11.00000 0.05 0.39 Q5 1 0.4814 0.0980 0.1130 11.00000 0.05 0.32