TITL DIRDIF output for 01SRC073 CELL 0.71073 9.2498 9.7081 17.7378 93.616 90.610 104.258 ZERR 4.00 0.0018 0.0019 0.0035 0.030 0.030 0.030 LATT 1 SFAC C H N CL SN SI UNIT 36 60 8 12 4 4 MERG 2 OMIT -3.00 55.00 OMIT 0 1 0 OMIT 0 0 2 OMIT 1 0 0 OMIT -1 1 0 OMIT 0 -1 6 OMIT -4 -1 4 FMAP 2 PLAN 10 SIZE 0.10 0.12 0.20 ACTA BOND L.S. 4 TEMP -123.00 WGHT 0.044000 EXTI 0.002180 FVAR 0.33282 C1 1 0.003477 0.262446 0.260316 11.00000 0.02010 0.01692 = 0.02704 -0.00119 -0.00048 0.00174 C2 1 -0.128495 0.291162 0.288610 11.00000 0.02281 0.02765 = 0.03412 -0.00316 0.00512 0.00537 AFIX 43 H2 2 -0.151890 0.282815 0.340406 11.00000 -1.20000 AFIX 0 C3 1 -0.222249 0.331694 0.238624 11.00000 0.01988 0.02968 = 0.05148 -0.00779 -0.00163 0.00774 AFIX 43 H3 2 -0.311545 0.352251 0.256600 11.00000 -1.20000 AFIX 0 C4 1 -0.190396 0.343496 0.162674 11.00000 0.02639 0.02412 = 0.05281 0.00131 -0.01282 0.00628 AFIX 43 H4 2 -0.256828 0.372144 0.129304 11.00000 -1.20000 AFIX 0 C5 1 -0.061399 0.313217 0.136196 11.00000 0.02498 0.02600 = 0.03454 0.00421 -0.00576 0.00306 C6 1 -0.015922 0.317899 0.055294 11.00000 0.04068 0.05345 = 0.03337 0.01463 -0.00572 0.00830 AFIX 137 H6A 2 0.086612 0.375939 0.052600 11.00000 -1.50000 H6B 2 -0.083133 0.359842 0.026337 11.00000 -1.50000 H6C 2 -0.021534 0.220976 0.034090 11.00000 -1.50000 AFIX 0 C7 1 0.040537 0.291165 0.453933 11.00000 0.04281 0.04570 = 0.02985 -0.00280 0.00430 0.00825 AFIX 137 H7A 2 0.037019 0.383848 0.436132 11.00000 -1.50000 H7B 2 0.081509 0.304189 0.505802 11.00000 -1.50000 H7C 2 -0.060507 0.228715 0.452735 11.00000 -1.50000 AFIX 0 C8 1 0.139157 0.021281 0.412745 11.00000 0.05724 0.03978 = 0.03649 0.01238 -0.00124 0.01015 AFIX 137 H8A 2 0.033571 -0.029483 0.407588 11.00000 -1.50000 H8B 2 0.175104 0.017175 0.464526 11.00000 -1.50000 H8C 2 0.197210 -0.023505 0.377299 11.00000 -1.50000 AFIX 0 C9 1 0.358529 0.312035 0.407586 11.00000 0.03380 0.05879 = 0.04323 -0.00559 -0.00540 0.00663 AFIX 137 H9A 2 0.425135 0.255757 0.386704 11.00000 -1.50000 H9B 2 0.379615 0.332972 0.461933 11.00000 -1.50000 H9C 2 0.374762 0.401473 0.382499 11.00000 -1.50000 AFIX 0 C10 1 -0.623496 -0.280809 0.236824 11.00000 0.02292 0.01650 = 0.02778 -0.00054 -0.00087 0.00330 C11 1 -0.769296 -0.321724 0.206512 11.00000 0.02751 0.03041 = 0.03385 -0.00247 -0.00501 0.00520 AFIX 43 H11 2 -0.787935 -0.325024 0.153574 11.00000 -1.20000 AFIX 0 C12 1 -0.883790 -0.356702 0.255081 11.00000 0.01972 0.02885 = 0.05191 -0.00295 -0.00376 0.00440 AFIX 43 H12 2 -0.983335 -0.384526 0.235304 11.00000 -1.20000 AFIX 0 C13 1 -0.859054 -0.352825 0.332817 11.00000 0.02473 0.03223 = 0.04376 -0.00089 0.01084 0.00587 AFIX 43 H13 2 -0.940425 -0.377951 0.365673 11.00000 -1.20000 AFIX 0 C14 1 -0.714845 -0.312010 0.361243 11.00000 0.03199 0.02696 = 0.03404 0.00071 0.00896 0.00963 C15 1 -0.671906 -0.298861 0.443778 11.00000 0.04130 0.05219 = 0.03150 0.00203 0.00959 0.01236 AFIX 137 H15A 2 -0.593789 -0.349090 0.451824 11.00000 -1.50000 H15B 2 -0.759418 -0.340890 0.472851 11.00000 -1.50000 H15C 2 -0.634497 -0.198023 0.460504 11.00000 -1.50000 AFIX 0 C16 1 -0.302873 -0.323076 0.082755 11.00000 0.04290 0.04033 = 0.04003 -0.00056 0.01054 0.01486 AFIX 137 H16A 2 -0.214468 -0.292169 0.116369 11.00000 -1.50000 H16B 2 -0.273316 -0.310214 0.030267 11.00000 -1.50000 H16C 2 -0.349642 -0.423867 0.088569 11.00000 -1.50000 AFIX 0 C17 1 -0.352376 -0.023363 0.097539 11.00000 0.06007 0.02795 = 0.03932 0.00689 0.01578 0.00449 AFIX 137 H17A 2 -0.426029 0.031771 0.108937 11.00000 -1.50000 H17B 2 -0.319198 -0.009672 0.045648 11.00000 -1.50000 H17C 2 -0.266564 0.009065 0.132732 11.00000 -1.50000 AFIX 0 C18 1 -0.602770 -0.275914 0.042226 11.00000 0.05097 0.04701 = 0.02622 0.00059 -0.00380 0.01548 AFIX 137 H18A 2 -0.651674 -0.375484 0.049948 11.00000 -1.50000 H18B 2 -0.570450 -0.267870 -0.010098 11.00000 -1.50000 H18C 2 -0.673126 -0.216664 0.052337 11.00000 -1.50000 AFIX 0 N1 3 0.114929 0.218182 0.295648 11.00000 0.02193 0.02616 = 0.02337 0.00227 0.00262 0.00866 N2 3 0.029546 0.272142 0.185419 11.00000 0.02283 0.02379 = 0.02687 0.00371 0.00108 0.00666 N3 3 -0.488268 -0.239398 0.202673 11.00000 0.02196 0.02405 = 0.02496 -0.00109 -0.00143 0.00072 N4 3 -0.601994 -0.277678 0.312587 11.00000 0.02204 0.02490 = 0.02704 0.00145 0.00201 0.00724 CL1 4 0.147691 0.014687 0.099931 11.00000 0.05126 0.04055 = 0.03947 -0.01409 0.00416 0.01049 CL2 4 0.403146 0.077214 0.251307 11.00000 0.04091 0.04356 = 0.05070 0.00833 0.00254 0.02749 CL3 4 0.397133 0.380541 0.153158 11.00000 0.02792 0.03280 = 0.05712 0.01471 0.01183 0.00557 CL4 4 -0.302971 -0.387950 0.361225 11.00000 0.03786 0.03721 = 0.04305 0.00554 -0.00331 0.01608 CL5 4 -0.123982 -0.114457 0.249072 11.00000 0.02333 0.05032 = 0.04923 0.00085 0.00305 -0.00368 CL6 4 -0.344349 -0.011637 0.391343 11.00000 0.04430 0.03321 = 0.03756 -0.01264 -0.00843 0.00696 SN1 5 0.229335 0.185994 0.198833 11.00000 0.02254 0.02243 = 0.02519 0.00226 0.00433 0.00808 SN2 5 -0.358360 -0.199702 0.301483 11.00000 0.02095 0.02538 = 0.02432 -0.00169 -0.00238 0.00334 SI1 6 0.161003 0.209216 0.391662 11.00000 0.02820 0.02944 = 0.02268 0.00168 -0.00051 0.00477 SI2 6 -0.438086 -0.214777 0.107559 11.00000 0.03217 0.02176 = 0.02350 0.00088 0.00219 0.00624 HKLF 4 REM DIRDIF output for 01SRC073 REM R1 = 0.0307 for 5961 Fo > 4sig(Fo) and 0.0386 for all 6924 data REM 298 parameters refined using 0 restraints END WGHT 0.0288 0.1952 REM Highest difference peak 0.736, deepest hole -1.075, 1-sigma level 0.116 Q1 1 -0.1811 -0.4262 0.0957 11.00000 0.05 0.74 Q2 1 -0.1041 -0.1768 0.3009 11.00000 0.05 0.67 Q3 1 -0.4797 -0.2924 0.3335 11.00000 0.05 0.59 Q4 1 0.1262 0.1033 0.2410 11.00000 0.05 0.58 Q5 1 0.4892 0.2183 0.1967 11.00000 0.05 0.56 Q6 1 0.0516 0.4144 0.4053 11.00000 0.05 0.55 Q7 1 0.1155 0.1910 0.1982 11.00000 0.05 0.49 Q8 1 -0.1787 -0.0077 0.2486 11.00000 0.05 0.48 Q9 1 0.1630 0.2824 0.2282 11.00000 0.05 0.47 Q10 1 0.0837 0.2481 0.2866 11.00000 0.05 0.46