TITL 03src0660 in P-1 CELL 0.71073 9.3064 9.8372 15.4960 96.205 102.312 115.398 ZERR 2.00 0.0001 0.0002 0.0004 0.001 0.001 0.001 LATT 1 SFAC C H B N F UNIT 46 78 2 4 8 MERG 2 FMAP 2 OMIT -3 55 TEMP -153 ACTA SIZE 0.4 0.16 0.04 OMIT 6 0 0 OMIT -6 0 9 OMIT 6 -9 3 OMIT -2 1 1 OMIT -6 9 0 OMIT -6 6 3 OMIT -6 0 6 OMIT 0 -7 7 OMIT 7 0 0 OMIT -6 3 9 OMIT 3 -3 12 OMIT -3 0 9 OMIT -6 -3 9 OMIT 6 -3 6 OMIT 0 -6 6 PLAN 10 BOND $H L.S. 4 WGHT 0.086500 0.474800 EXTI 0.035500 FVAR 0.79882 MOLE 1 B1 3 0.175113 0.851155 0.052517 11.00000 0.02230 0.02295 = 0.02843 0.00319 0.00604 0.01114 F1 5 0.130651 0.846356 -0.039747 11.00000 0.04011 0.03357 = 0.03396 0.01297 0.00906 0.01632 F2 5 0.108035 0.699706 0.064943 11.00000 0.03246 0.02850 = 0.03914 0.01357 0.01459 0.01794 F3 5 0.346838 0.922203 0.086249 11.00000 0.02274 0.04271 = 0.05407 0.00417 0.00302 0.01008 F4 5 0.109419 0.930116 0.097672 11.00000 0.04549 0.03084 = 0.05885 0.00224 0.02542 0.02019 MOLE 2 C1 1 0.774246 0.653959 0.106957 11.00000 0.02000 0.02361 = 0.01558 0.00023 0.00154 0.00847 AFIX 43 H1 2 0.882548 0.715251 0.102414 11.00000 -1.20000 AFIX 0 C2 1 0.552280 0.456078 0.119369 11.00000 0.02007 0.02258 = 0.01204 -0.00045 0.00057 0.00954 C3 1 0.434289 0.313669 0.125651 11.00000 0.02597 0.02203 = 0.01597 0.00137 0.00242 0.00990 AFIX 43 H3 2 0.457999 0.229452 0.130111 11.00000 -1.20000 AFIX 0 C4 1 0.280015 0.301602 0.125033 11.00000 0.02235 0.02524 = 0.02253 0.00307 0.00563 0.00495 AFIX 43 H4 2 0.195018 0.206107 0.128481 11.00000 -1.20000 AFIX 0 C5 1 0.246288 0.427191 0.119430 11.00000 0.02046 0.03384 = 0.02351 0.00122 0.00363 0.01060 AFIX 43 H5 2 0.138871 0.413847 0.119216 11.00000 -1.20000 AFIX 0 C6 1 0.363827 0.569256 0.114229 11.00000 0.02413 0.02798 = 0.01786 0.00154 0.00077 0.01481 AFIX 43 H6 2 0.340864 0.654160 0.111292 11.00000 -1.20000 AFIX 0 C7 1 0.518127 0.580759 0.113540 11.00000 0.02120 0.01992 = 0.01303 0.00039 0.00059 0.00865 C8 1 0.806296 0.417009 0.118580 11.00000 0.02426 0.02588 = 0.02251 0.00223 0.00441 0.01475 AFIX 23 H8A 2 0.894380 0.460100 0.088332 11.00000 -1.20000 H8B 2 0.728969 0.309270 0.084829 11.00000 -1.20000 AFIX 0 C9 1 0.885009 0.416972 0.215554 11.00000 0.02385 0.02330 = 0.02354 0.00476 0.00404 0.01152 AFIX 23 H9A 2 0.931837 0.343730 0.213674 11.00000 -1.20000 H9B 2 0.797074 0.378861 0.246352 11.00000 -1.20000 AFIX 0 C10 1 1.022332 0.575118 0.271712 11.00000 0.02474 0.02523 = 0.02427 0.00527 0.00310 0.01136 AFIX 23 H10A 2 1.109442 0.615272 0.240541 11.00000 -1.20000 H10B 2 0.975372 0.647976 0.276084 11.00000 -1.20000 AFIX 0 C11 1 1.100678 0.567445 0.367112 11.00000 0.02616 0.02866 = 0.02455 0.00628 0.00266 0.01126 AFIX 23 H11A 2 1.012774 0.525773 0.397627 11.00000 -1.20000 H11B 2 1.147779 0.494761 0.362337 11.00000 -1.20000 AFIX 0 C12 1 1.237284 0.723467 0.425495 11.00000 0.02570 0.02738 = 0.02337 0.00648 0.00303 0.01103 AFIX 23 H12A 2 1.191830 0.797751 0.427748 11.00000 -1.20000 H12B 2 1.328087 0.762665 0.396714 11.00000 -1.20000 AFIX 0 C13 1 1.308819 0.716112 0.522346 11.00000 0.02823 0.02917 = 0.02343 0.00714 0.00493 0.01183 AFIX 23 H13A 2 1.218125 0.678711 0.551311 11.00000 -1.20000 H13B 2 1.351659 0.639853 0.519816 11.00000 -1.20000 AFIX 0 C14 1 1.447665 0.869777 0.581129 11.00000 0.02802 0.03349 = 0.02378 0.00451 0.00483 0.01157 AFIX 23 H14A 2 1.405411 0.946507 0.583146 11.00000 -1.20000 H14B 2 1.539204 0.906580 0.552736 11.00000 -1.20000 AFIX 0 C15 1 1.516365 0.861512 0.677725 11.00000 0.03765 0.04711 = 0.02329 0.00619 0.00360 0.01342 AFIX 137 H15A 2 1.427728 0.829779 0.707359 11.00000 -1.50000 H15B 2 1.606605 0.963334 0.711536 11.00000 -1.50000 H15C 2 1.558974 0.786105 0.676448 11.00000 -1.50000 AFIX 0 C16 1 0.681746 0.857623 0.099730 11.00000 0.02955 0.01933 = 0.01927 0.00289 0.00064 0.00970 AFIX 23 H16A 2 0.578766 0.848863 0.059280 11.00000 -1.20000 H16B 2 0.773295 0.908418 0.072856 11.00000 -1.20000 AFIX 0 C17 1 0.720955 0.956562 0.192854 11.00000 0.02841 0.02087 = 0.02389 0.00015 0.00197 0.01134 AFIX 23 H17A 2 0.639542 0.897231 0.223769 11.00000 -1.20000 H17B 2 0.708091 1.049615 0.184807 11.00000 -1.20000 AFIX 0 C18 1 0.895985 1.006874 0.252988 11.00000 0.02616 0.02569 = 0.02176 -0.00227 0.00167 0.00961 AFIX 23 H18A 2 0.911914 0.914257 0.257000 11.00000 -1.20000 H18B 2 0.977593 1.073294 0.224412 11.00000 -1.20000 AFIX 0 C19 1 0.930347 1.094838 0.348411 11.00000 0.02626 0.02518 = 0.02199 0.00058 0.00269 0.01152 AFIX 23 H19A 2 0.855248 1.025428 0.378946 11.00000 -1.20000 H19B 2 0.905115 1.182395 0.344282 11.00000 -1.20000 AFIX 0 C20 1 1.109488 1.156574 0.405682 11.00000 0.02710 0.03028 = 0.02073 -0.00171 0.00218 0.01161 AFIX 23 H20A 2 1.135737 1.069296 0.407638 11.00000 -1.20000 H20B 2 1.184076 1.228698 0.376043 11.00000 -1.20000 AFIX 0 C21 1 1.144929 1.240035 0.502562 11.00000 0.02893 0.02777 = 0.02044 0.00170 0.00415 0.01233 AFIX 23 H21A 2 1.115003 1.325087 0.500696 11.00000 -1.20000 H21B 2 1.073436 1.166893 0.533033 11.00000 -1.20000 AFIX 0 C22 1 1.325666 1.306267 0.558256 11.00000 0.03027 0.03745 = 0.02223 -0.00049 0.00115 0.01379 AFIX 23 H22A 2 1.397222 1.380374 0.528245 11.00000 -1.20000 H22B 2 1.356064 1.221473 0.559723 11.00000 -1.20000 AFIX 0 C23 1 1.359426 1.387930 0.655131 11.00000 0.04018 0.04515 = 0.02064 -0.00116 -0.00074 0.01542 AFIX 137 H23A 2 1.330276 1.472501 0.654229 11.00000 -1.50000 H23B 2 1.477477 1.429639 0.687450 11.00000 -1.50000 H23C 2 1.292251 1.314202 0.686053 11.00000 -1.50000 AFIX 0 N1 4 0.715265 0.507970 0.115080 11.00000 0.01913 0.02158 = 0.01750 0.00137 0.00222 0.00956 N2 4 0.660281 0.702298 0.106079 11.00000 0.02244 0.01901 = 0.01680 0.00046 0.00085 0.00875 HKLF 4 REM 03src0660 in P-1 REM R1 = 0.0570 for 4324 Fo > 4sig(Fo) and 0.0724 for all 5496 data REM 274 parameters refined using 0 restraints END WGHT 0.0698 0.3946 REM Highest difference peak 0.307, deepest hole -0.278, 1-sigma level 0.056 Q1 1 0.6761 0.7765 0.1108 11.00000 0.05 0.31 Q2 1 0.9558 0.4992 0.2431 11.00000 0.05 0.30 Q3 1 0.7633 0.5766 0.1325 11.00000 0.05 0.30 Q4 1 0.5418 0.5202 0.1253 11.00000 0.05 0.29 Q5 1 0.4919 0.3868 0.1154 11.00000 0.05 0.25 Q6 1 1.0237 1.1147 0.3795 11.00000 0.05 0.22 Q7 1 0.2198 0.9643 -0.0558 11.00000 0.05 0.22 Q8 1 1.1501 0.6518 0.3986 11.00000 0.05 0.22 Q9 1 0.3163 0.5199 0.1384 11.00000 0.05 0.22 Q10 1 0.6621 0.5783 0.1682 11.00000 0.05 0.21