TITL 03src0359 in P2(1)/n CELL 0.71073 10.9384 8.2970 17.3097 90.000 96.667 90.000 ZERR 4.00 0.0003 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 UNIT 72 64 8 24 MERG 2 OMIT -3.00 55.00 OMIT 0 6 9 OMIT 3 6 3 OMIT 0 6 6 FMAP 2 PLAN 10 SIZE 0.01 0.20 0.30 ACTA BOND $H CONF L.S. 4 TEMP -153.00 WGHT 0.056900 0.934100 EXTI 0.013918 FVAR 0.45592 MOLE 1 C1 1 0.825929 0.737575 0.070069 11.00000 0.01540 0.01937 = 0.01772 -0.00131 0.00324 -0.00052 C2 1 0.719269 0.818771 0.040216 11.00000 0.01716 0.02059 = 0.01780 -0.00332 0.00347 -0.00187 C3 1 0.710944 0.909306 -0.035645 11.00000 0.01863 0.02292 = 0.01783 -0.00261 0.00099 0.00161 C4 1 0.818401 0.914983 -0.075095 11.00000 0.01934 0.02670 = 0.01622 0.00170 0.00305 0.00035 AFIX 43 H4 2 0.817173 0.972582 -0.122612 11.00000 -1.20000 AFIX 0 C5 1 0.921377 0.838611 -0.044846 11.00000 0.01653 0.02289 = 0.01578 -0.00198 0.00468 -0.00130 C6 1 0.934062 0.746601 0.028465 11.00000 0.01615 0.01892 = 0.01578 -0.00289 0.00306 -0.00083 C7 1 1.139106 0.697395 0.013554 11.00000 0.01640 0.01962 = 0.01734 -0.00249 0.00596 -0.00184 C8 1 1.254472 0.630435 0.041195 11.00000 0.01695 0.01912 = 0.02034 -0.00240 0.00463 -0.00022 C9 1 1.352028 0.641563 -0.003526 11.00000 0.01671 0.02408 = 0.02537 -0.00171 0.00484 0.00112 AFIX 43 H9 2 1.428846 0.593379 0.014520 11.00000 -1.20000 AFIX 0 C10 1 1.338095 0.722778 -0.074582 11.00000 0.01940 0.02938 = 0.02487 -0.00340 0.01014 -0.00163 AFIX 43 H10 2 1.405723 0.730338 -0.104221 11.00000 -1.20000 AFIX 0 C11 1 1.226537 0.792451 -0.102266 11.00000 0.02127 0.02726 = 0.01601 -0.00120 0.00616 -0.00317 AFIX 43 H11 2 1.216519 0.848667 -0.150398 11.00000 -1.20000 AFIX 0 C12 1 1.129966 0.777591 -0.057548 11.00000 0.01488 0.02131 = 0.01905 -0.00233 0.00201 -0.00002 C13 1 0.823211 0.649545 0.144198 11.00000 0.01593 0.02185 = 0.01860 -0.00128 0.00350 -0.00146 C14 1 0.919311 0.477540 0.240950 11.00000 0.02081 0.02816 = 0.01595 0.00413 0.00541 -0.00262 AFIX 23 H14A 2 0.848714 0.402569 0.239810 11.00000 -1.20000 H14B 2 0.913071 0.558269 0.282425 11.00000 -1.20000 AFIX 0 C15 1 1.039147 0.386672 0.255347 11.00000 0.02595 0.02773 = 0.01745 0.00177 0.00385 0.00398 AFIX 137 H15A 2 1.043227 0.306078 0.214336 11.00000 -1.50000 H15B 2 1.044122 0.332683 0.305970 11.00000 -1.50000 H15C 2 1.107990 0.462186 0.255091 11.00000 -1.50000 AFIX 0 C16 1 1.276858 0.558104 0.120691 11.00000 0.01333 0.02280 = 0.02237 -0.00003 0.00371 -0.00011 C17 1 1.373631 0.342415 0.195447 11.00000 0.02719 0.02641 = 0.02236 0.00591 0.00379 0.00425 AFIX 23 H17A 2 1.394932 0.228575 0.186294 11.00000 -1.20000 H17B 2 1.299535 0.343372 0.223299 11.00000 -1.20000 AFIX 0 C18 1 1.478161 0.420727 0.245450 11.00000 0.03259 0.03361 = 0.02400 -0.00184 0.00068 0.00786 AFIX 137 H18A 2 1.552292 0.417752 0.218665 11.00000 -1.50000 H18B 2 1.493553 0.362634 0.294918 11.00000 -1.50000 H18C 2 1.456946 0.532971 0.255444 11.00000 -1.50000 AFIX 0 N1 3 1.039230 0.680581 0.055577 11.00000 0.01531 0.02274 = 0.01750 -0.00015 0.00434 -0.00024 N2 3 0.615703 0.825448 0.073219 11.00000 0.01465 0.03232 = 0.02385 0.00240 0.00480 0.00394 O1 4 1.020237 0.847968 -0.085812 11.00000 0.01615 0.02933 = 0.01678 0.00314 0.00509 0.00140 O2 4 0.612506 0.974435 -0.060489 11.00000 0.01910 0.03581 = 0.02410 0.00283 0.00243 0.00793 O3 4 0.737246 0.660324 0.184107 11.00000 0.01917 0.03822 = 0.02328 0.00513 0.00998 0.00522 O4 4 0.920056 0.556662 0.165814 11.00000 0.01825 0.02592 = 0.01744 0.00474 0.00609 0.00307 O5 4 1.241927 0.616436 0.178313 11.00000 0.02115 0.03438 = 0.02089 -0.00083 0.00567 0.00496 O6 4 1.345464 0.423822 0.120530 11.00000 0.02192 0.02464 = 0.02011 0.00105 0.00275 0.00451 H1N 2 0.613568 0.774457 0.120761 11.00000 0.03280 H2N 2 0.552981 0.885934 0.051578 11.00000 0.02866 HKLF 4 REM 03src0359 in P2(1)/n REM R1 = 0.0525 for 2748 Fo > 4sig(Fo) and 0.0716 for all 3551 data REM 246 parameters refined using 0 restraints END WGHT 0.0581 0.7744 REM Highest difference peak 0.272, deepest hole -0.301, 1-sigma level 0.064 Q1 1 0.9271 0.8234 -0.0014 11.00000 0.05 0.27 Q2 1 1.2661 0.6115 0.0765 11.00000 0.05 0.27 Q3 1 0.8157 0.6504 0.0904 11.00000 0.05 0.25 Q4 1 0.9201 0.7717 -0.0130 11.00000 0.05 0.25 Q5 1 1.1463 0.7695 -0.0147 11.00000 0.05 0.24 Q6 1 0.7385 0.7087 0.0536 11.00000 0.05 0.24 Q7 1 0.9376 0.6765 0.1695 11.00000 0.05 0.23 Q8 1 1.0059 0.9612 -0.0937 11.00000 0.05 0.23 Q9 1 0.5987 1.1287 -0.0899 11.00000 0.05 0.23 Q10 1 1.0541 0.5729 0.0677 11.00000 0.05 0.23