TITL 04src0333 in P2(1)/c CELL 0.71073 14.6680 19.6280 25.4610 90.000 93.882 90.000 ZERR 4.00 0.0050 0.0050 0.0050 0.005 0.005 0.005 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O CL FE UNIT 192 236 96 142 24 16 MERG 2 OMIT -3.00 55.00 OMIT 0 0 4 OMIT -3 3 2 OMIT -2 0 2 SHEL 7 0.77 DELU 0.005 O111 > O206 SIMU 0.02 O111 > O206 ISOR 0.03 O206 FMAP 2 PLAN 10 SIZE 0.08 0.12 0.28 ACTA BOND $H L.S. 25 TEMP -153.00 WGHT 0.055800 46.097301 FVAR 0.18763 0.80622 FE1 6 1.006699 0.251268 0.900874 11.00000 0.01950 0.02699 = 0.02358 -0.00109 -0.00541 -0.00216 FE2 6 0.838881 0.125855 0.842442 11.00000 0.01979 0.02187 = 0.01902 0.00078 -0.00353 -0.00135 FE3 6 0.818837 0.368943 0.921263 11.00000 0.02129 0.02549 = 0.02514 -0.00126 -0.00348 -0.00341 FE4 6 0.658333 0.224576 0.892935 11.00000 0.01748 0.02286 = 0.01888 0.00125 -0.00394 -0.00166 O1 4 1.053675 0.343419 0.919801 11.00000 0.02743 0.03055 = 0.04245 -0.00739 -0.00296 -0.00621 O2 4 0.939755 0.068162 0.805614 11.00000 0.02793 0.02690 = 0.02581 0.00061 -0.00023 0.00138 O3 4 0.928790 0.409228 0.951573 11.00000 0.02763 0.03457 = 0.07615 -0.02111 -0.01197 -0.00326 O4 4 0.538991 0.272194 0.919452 11.00000 0.02286 0.03509 = 0.02915 0.00055 -0.00076 0.00261 O11 4 0.884304 0.286317 0.904025 11.00000 0.02227 0.02492 = 0.02804 -0.00215 -0.00220 0.00072 O12 4 0.763329 0.186007 0.872762 11.00000 0.01756 0.02193 = 0.02591 0.00037 -0.00456 -0.00077 MOLE 1 C1 1 1.220426 0.251983 0.908032 11.00000 0.02547 0.04447 = 0.03453 -0.00304 -0.01137 -0.00121 AFIX 43 H1 2 1.217251 0.251110 0.945170 11.00000 -1.20000 AFIX 0 C2 1 1.303906 0.265526 0.887075 11.00000 0.01813 0.05873 = 0.05171 -0.00863 -0.00726 0.00597 AFIX 43 H2 2 1.357203 0.272864 0.909690 11.00000 -1.20000 AFIX 0 C3 1 1.308294 0.268135 0.833796 11.00000 0.02016 0.04348 = 0.04733 -0.00601 -0.00099 0.00247 AFIX 43 H3 2 1.364129 0.279795 0.819197 11.00000 -1.20000 AFIX 0 C4 1 1.231604 0.253840 0.800884 11.00000 0.02554 0.03260 = 0.03555 0.00211 0.00115 0.00356 AFIX 43 H4 2 1.234045 0.253965 0.763694 11.00000 -1.20000 AFIX 0 C5 1 1.150929 0.239301 0.824300 11.00000 0.02442 0.02149 = 0.02942 0.00585 -0.00600 0.00201 C6 1 1.063744 0.222386 0.794699 11.00000 0.02146 0.02112 = 0.02769 0.00722 0.00012 -0.00136 C7 1 0.863717 0.238011 0.761216 11.00000 0.02277 0.02401 = 0.02298 -0.00112 -0.00515 0.00005 C8 1 0.782341 0.200145 0.739101 11.00000 0.02491 0.02354 = 0.02462 0.00311 -0.00527 0.00029 C9 1 0.728948 0.219732 0.694661 11.00000 0.03260 0.02720 = 0.02744 0.00352 -0.00708 -0.00364 AFIX 43 H9 2 0.740540 0.261183 0.677038 11.00000 -1.20000 AFIX 0 C10 1 0.658054 0.177098 0.676613 11.00000 0.03350 0.03437 = 0.02859 0.00081 -0.01420 0.00056 AFIX 43 H10 2 0.620057 0.189247 0.646365 11.00000 -1.20000 AFIX 0 C11 1 0.643007 0.116933 0.702830 11.00000 0.03148 0.03079 = 0.03126 -0.00116 -0.01191 -0.00527 AFIX 43 H11 2 0.595767 0.086622 0.690550 11.00000 -1.20000 AFIX 0 C12 1 0.698822 0.101904 0.747667 11.00000 0.02425 0.02687 = 0.02526 -0.00335 -0.00225 -0.00047 C13 1 0.689706 0.040039 0.780171 11.00000 0.02349 0.02289 = 0.02340 -0.00318 -0.00211 -0.00236 C14 1 0.633490 -0.014772 0.766917 11.00000 0.03295 0.03772 = 0.03022 -0.00368 -0.00520 -0.01191 AFIX 43 H14 2 0.593672 -0.013948 0.735902 11.00000 -1.20000 AFIX 0 C15 1 0.636656 -0.070347 0.799663 11.00000 0.03887 0.03272 = 0.03862 -0.00202 -0.00165 -0.01533 AFIX 43 H15 2 0.600931 -0.109454 0.790417 11.00000 -1.20000 AFIX 0 C16 1 0.691359 -0.069847 0.845932 11.00000 0.03840 0.02720 = 0.02801 0.00062 0.00477 -0.00443 AFIX 43 H16 2 0.692992 -0.107754 0.869176 11.00000 -1.20000 AFIX 0 C17 1 0.743483 -0.012788 0.857401 11.00000 0.02266 0.02854 = 0.02392 -0.00115 0.00044 -0.00015 C18 1 0.804474 -0.002759 0.905478 11.00000 0.02225 0.02438 = 0.02646 0.00055 0.00351 0.00263 C19 1 0.948017 0.124183 0.945567 11.00000 0.01905 0.02863 = 0.02584 -0.00026 -0.00173 0.00815 C20 1 0.996482 0.157106 0.990978 11.00000 0.01980 0.03706 = 0.02240 -0.00278 -0.00207 0.00077 C21 1 1.000307 0.130716 1.041635 11.00000 0.02892 0.04702 = 0.02618 0.00614 -0.00482 -0.00070 AFIX 43 H21 2 0.975468 0.087046 1.048081 11.00000 -1.20000 AFIX 0 C22 1 1.040308 0.168341 1.082253 11.00000 0.03733 0.05799 = 0.02074 0.00305 -0.00482 0.00804 AFIX 43 H22 2 1.044500 0.150835 1.117118 11.00000 -1.20000 AFIX 0 C23 1 1.074539 0.232292 1.071701 11.00000 0.03666 0.06329 = 0.02654 -0.01184 -0.01124 -0.00600 AFIX 43 H23 2 1.100708 0.259957 1.099388 11.00000 -1.20000 AFIX 0 C24 1 1.070055 0.255189 1.020396 11.00000 0.03120 0.04498 = 0.03052 -0.00706 -0.00799 -0.00209 AFIX 43 H24 2 1.095298 0.298462 1.013085 11.00000 -1.20000 AFIX 0 N1 3 1.144446 0.240150 0.877014 11.00000 0.01913 0.03226 = 0.03069 0.00029 -0.00560 -0.00121 N2 3 1.064727 0.196383 0.747259 11.00000 0.02566 0.03605 = 0.02514 -0.00032 0.00010 -0.00258 AFIX 93 H2A 2 1.013135 0.184775 0.729912 11.00000 -1.20000 H2B 2 1.116978 0.190553 0.732792 11.00000 -1.20000 AFIX 0 N3 3 0.991325 0.233977 0.821145 11.00000 0.02100 0.02512 = 0.02424 0.00643 -0.00723 -0.00324 N4 3 0.907749 0.206561 0.800551 11.00000 0.01897 0.02595 = 0.02376 0.00072 -0.00661 -0.00337 N5 3 0.887605 0.296146 0.740603 11.00000 0.03038 0.02705 = 0.03067 0.00689 -0.01089 -0.00753 AFIX 93 H5A 2 0.937170 0.317343 0.753304 11.00000 -1.20000 H5B 2 0.854045 0.313899 0.714091 11.00000 -1.20000 AFIX 0 N6 3 0.766676 0.142841 0.765307 11.00000 0.02225 0.02272 = 0.01960 -0.00208 -0.00357 -0.00351 N7 3 0.743412 0.040954 0.824785 11.00000 0.02119 0.02666 = 0.02161 -0.00061 -0.00168 -0.00154 N8 3 0.808354 -0.048169 0.944277 11.00000 0.02967 0.02672 = 0.02716 0.00517 0.00163 -0.00177 AFIX 93 H8A 2 0.843444 -0.040606 0.973101 11.00000 -1.20000 H8B 2 0.775833 -0.085803 0.941146 11.00000 -1.20000 AFIX 0 N9 3 0.849337 0.054117 0.905978 11.00000 0.02285 0.02450 = 0.02128 0.00147 -0.00513 0.00018 N10 3 0.900996 0.069523 0.952593 11.00000 0.02620 0.02383 = 0.02207 0.00137 -0.00292 -0.00038 N11 3 0.951501 0.156124 0.899924 11.00000 0.00813 0.01334 = 0.00492 0.00055 -0.00586 0.00026 N12 3 1.031218 0.218411 0.980397 11.00000 0.02193 0.03830 = 0.02332 -0.00411 -0.00592 0.00077 MOLE 2 C31 1 0.762054 0.518688 0.950870 11.00000 0.05306 0.03179 = 0.03136 -0.00181 0.00256 -0.00299 AFIX 43 H31 2 0.790122 0.532790 0.920126 11.00000 -1.20000 AFIX 0 C32 1 0.734618 0.567958 0.985603 11.00000 0.05333 0.02440 = 0.04965 -0.00231 0.00138 -0.00258 AFIX 43 H32 2 0.741329 0.614950 0.977806 11.00000 -1.20000 AFIX 0 C33 1 0.697836 0.548220 1.031153 11.00000 0.06307 0.03792 = 0.03711 -0.01105 0.00782 0.01564 AFIX 43 H33 2 0.681326 0.581295 1.056044 11.00000 -1.20000 AFIX 0 C34 1 0.684856 0.479272 1.040655 11.00000 0.05475 0.03136 = 0.02928 -0.00102 0.00276 0.00884 AFIX 43 H34 2 0.658402 0.464100 1.071626 11.00000 -1.20000 AFIX 0 C35 1 0.711781 0.433680 1.003484 11.00000 0.03134 0.02828 = 0.02887 -0.00029 -0.00581 0.00730 C36 1 0.697549 0.359621 1.007749 11.00000 0.02864 0.02937 = 0.02382 0.00181 -0.00448 0.00373 C37 1 0.745992 0.208648 1.004564 11.00000 0.01747 0.02618 = 0.02090 -0.00088 -0.00036 -0.00112 C38 1 0.702715 0.140431 0.993399 11.00000 0.01803 0.02277 = 0.01780 0.00046 -0.00143 0.00014 C39 1 0.715055 0.083277 1.024122 11.00000 0.02234 0.02646 = 0.02000 -0.00091 -0.00014 0.00220 AFIX 43 H39 2 0.758029 0.083004 1.053763 11.00000 -1.20000 AFIX 0 C40 1 0.663373 0.026061 1.010868 11.00000 0.03096 0.02660 = 0.02104 0.00488 -0.00027 0.00006 AFIX 43 H40 2 0.669442 -0.013707 1.032084 11.00000 -1.20000 AFIX 0 C41 1 0.603208 0.026708 0.966998 11.00000 0.02479 0.02552 = 0.02392 -0.00020 0.00298 -0.00414 AFIX 43 H41 2 0.566262 -0.011866 0.958010 11.00000 -1.20000 AFIX 0 C42 1 0.597819 0.085100 0.936198 11.00000 0.01645 0.02793 = 0.02217 -0.00118 -0.00109 -0.00147 C43 1 0.541325 0.092361 0.885972 11.00000 0.01991 0.02948 = 0.02249 -0.00063 -0.00026 0.00059 C44 1 0.475778 0.046430 0.867260 11.00000 0.03152 0.02898 = 0.02689 0.00280 -0.00521 -0.00735 AFIX 43 H44 2 0.463728 0.006346 0.886522 11.00000 -1.20000 AFIX 0 C45 1 0.428393 0.060105 0.820094 11.00000 0.02797 0.03696 = 0.04053 -0.00346 -0.00816 -0.01021 AFIX 43 H45 2 0.382956 0.029132 0.806491 11.00000 -1.20000 AFIX 0 C46 1 0.446179 0.118668 0.792111 11.00000 0.02407 0.03896 = 0.02687 -0.00151 -0.00990 -0.00475 AFIX 43 H46 2 0.413985 0.128341 0.759325 11.00000 -1.20000 AFIX 0 C47 1 0.512622 0.162628 0.813668 11.00000 0.01880 0.02780 = 0.02552 0.00040 -0.00609 0.00036 C48 1 0.541970 0.226535 0.789375 11.00000 0.01781 0.03064 = 0.02292 -0.00147 -0.00553 0.00022 C49 1 0.696406 0.345755 0.827860 11.00000 0.02323 0.02341 = 0.02241 -0.00025 0.00014 0.00477 C50 1 0.752471 0.403760 0.812209 11.00000 0.02840 0.02238 = 0.02446 -0.00256 0.00342 0.00074 C51 1 0.740653 0.435778 0.763661 11.00000 0.03336 0.03338 = 0.02987 0.00337 0.00178 0.00059 AFIX 43 H51 2 0.692858 0.422578 0.738690 11.00000 -1.20000 AFIX 0 C52 1 0.800342 0.487334 0.752723 11.00000 0.04576 0.02766 = 0.03405 0.00444 0.00958 -0.00206 AFIX 43 H52 2 0.793174 0.510844 0.720090 11.00000 -1.20000 AFIX 0 C53 1 0.870276 0.504807 0.788978 11.00000 0.04323 0.03138 = 0.04757 -0.00021 0.01629 -0.00858 AFIX 43 H53 2 0.912998 0.539184 0.781324 11.00000 -1.20000 AFIX 0 C54 1 0.876940 0.471136 0.836862 11.00000 0.03404 0.02827 = 0.04134 -0.00384 0.00264 -0.00641 AFIX 43 H54 2 0.924565 0.483536 0.862203 11.00000 -1.20000 AFIX 0 N31 3 0.750352 0.452005 0.959175 11.00000 0.02892 0.02755 = 0.02906 -0.00191 -0.00360 -0.00455 N32 3 0.633731 0.336255 1.036886 11.00000 0.04289 0.02922 = 0.03220 0.00390 0.00908 0.00744 AFIX 93 H32A 2 0.623379 0.292164 1.038458 11.00000 -1.20000 H32B 2 0.601398 0.364716 1.054803 11.00000 -1.20000 AFIX 0 N33 3 0.749893 0.322192 0.979421 11.00000 0.02461 0.02409 = 0.02166 0.00033 -0.00640 -0.00046 N34 3 0.720197 0.254856 0.970275 11.00000 0.02224 0.02255 = 0.01955 -0.00035 -0.00578 -0.00327 N35 3 0.802120 0.217702 1.046965 11.00000 0.02495 0.02636 = 0.02378 0.00250 -0.00526 -0.00187 AFIX 93 H35A 2 0.825663 0.258195 1.053967 11.00000 -1.20000 H35B 2 0.815866 0.183223 1.068134 11.00000 -1.20000 AFIX 0 N36 3 0.645621 0.141137 0.949646 11.00000 0.01900 0.02572 = 0.02126 -0.00157 -0.00083 0.00021 N37 3 0.559315 0.148888 0.859948 11.00000 0.01985 0.02512 = 0.01956 0.00125 -0.00436 -0.00283 N38 3 0.502641 0.249149 0.744211 11.00000 0.03105 0.03431 = 0.02734 0.00346 -0.01145 -0.00301 AFIX 93 H38A 2 0.520603 0.287841 0.730829 11.00000 -1.20000 H38B 2 0.458609 0.225449 0.727654 11.00000 -1.20000 AFIX 0 N39 3 0.607602 0.257787 0.816881 11.00000 0.02040 0.02719 = 0.02397 0.00294 -0.00172 -0.00259 N40 3 0.643168 0.315208 0.793559 11.00000 0.02224 0.02678 = 0.02662 0.00299 -0.00400 -0.00069 N41 3 0.708721 0.327219 0.877803 11.00000 0.01118 0.00936 = 0.00941 0.00172 -0.00354 -0.00202 N42 3 0.818559 0.421515 0.848903 11.00000 0.02580 0.02398 = 0.02952 -0.00437 0.00163 -0.00654 MOLE 3 O111 4 0.158735 0.085673 0.936413 11.00000 0.05377 0.05161 = 0.02511 -0.00936 -0.00350 0.00530 O112 4 0.245366 0.022772 0.879015 11.00000 0.02801 0.06429 = 0.02836 0.00637 -0.00054 0.01412 O113 4 0.096795 -0.009798 0.892392 11.00000 0.05111 0.04315 = 0.05925 -0.00027 0.01026 -0.01519 O114 4 0.122471 0.089218 0.845163 11.00000 0.04537 0.03610 = 0.02765 0.00338 -0.00442 0.01273 CL11 5 0.156980 0.047722 0.888671 11.00000 0.02798 0.02784 = 0.02284 0.00041 -0.00284 0.00389 MOLE 4 SAME O111 > CL11 O121 4 0.493780 0.884179 0.928542 11.00000 0.03575 0.03645 = 0.03501 -0.00890 -0.00805 -0.00450 O122 4 0.505772 0.814330 0.855969 11.00000 0.04649 0.06611 = 0.05368 -0.02780 0.02098 -0.01458 O123 4 0.384805 0.798518 0.909908 11.00000 0.03578 0.03217 = 0.03339 -0.00145 0.00495 -0.00699 O124 4 0.387145 0.894249 0.856771 11.00000 0.05295 0.04729 = 0.05502 0.01805 -0.02199 -0.01577 CL12 5 0.443514 0.847006 0.887587 11.00000 0.03020 0.03285 = 0.02578 -0.00360 0.00061 -0.00916 MOLE 5 PART 1 SAME O111 > CL11 O131 4 0.075200 0.685619 0.843037 21.00000 0.07837 0.07061 = 0.05094 0.00760 -0.02668 0.00525 O132 4 0.119076 0.644968 0.925558 21.00000 0.09038 0.04915 = 0.06802 0.00680 -0.05479 -0.01905 O133 4 0.145365 0.578859 0.853732 21.00000 0.16755 0.07816 = 0.12676 -0.01455 0.00116 0.04258 O134 4 -0.005120 0.597123 0.878754 21.00000 0.08517 0.09423 = 0.15679 0.02788 -0.06536 -0.05433 CL13 5 0.083050 0.624469 0.875179 21.00000 0.06147 0.04715 = 0.06540 -0.00645 -0.03424 -0.00970 PART 2 SAME O111 > CL11 O331 4 0.001821 0.608949 0.906325 -21.00000 0.08989 0.06654 = 0.11752 -0.03196 -0.00983 -0.04235 O332 4 0.098918 0.695718 0.883134 -21.00000 0.06915 0.05656 = 0.06850 -0.02712 -0.00115 -0.01549 O333 4 0.061809 0.610555 0.822740 -21.00000 0.08553 0.06616 = 0.07638 -0.02920 -0.05572 0.00190 O334 4 0.156551 0.586310 0.894485 -21.00000 0.08916 0.07916 = 0.09066 0.00472 -0.05222 0.00382 CL33 5 0.078547 0.625684 0.877675 -21.00000 0.07232 0.04971 = 0.07279 -0.03850 -0.01488 0.00894 MOLE 6 PART 0 SAME O111 > CL11 O141 4 0.853884 0.953500 0.752091 11.00000 0.07806 0.06296 = 0.06321 0.00013 0.00393 0.04869 O142 4 0.984221 0.920965 0.803773 11.00000 0.07868 0.04774 = 0.04163 -0.00178 -0.01983 -0.01979 O143 4 0.946783 0.867892 0.723192 11.00000 0.04022 0.03811 = 0.03837 -0.00556 -0.00197 0.01317 O144 4 0.859393 0.846597 0.795277 11.00000 0.05385 0.05913 = 0.04555 -0.00694 0.00325 -0.00899 CL14 5 0.909841 0.896796 0.768980 11.00000 0.04396 0.02926 = 0.03775 -0.00643 -0.00476 0.00811 MOLE 7 SAME O111 > CL11 O151 4 0.616894 0.658044 0.832668 11.00000 0.04321 0.06910 = 0.04124 -0.00773 -0.01301 -0.01478 O152 4 0.772247 0.657794 0.816004 11.00000 0.07506 0.04993 = 0.14523 0.01788 0.05596 0.01220 O153 4 0.696827 0.759024 0.824574 11.00000 0.07340 0.04953 = 0.10616 0.01431 0.03386 0.00956 O154 4 0.724931 0.692154 0.897804 11.00000 0.07337 0.17886 = 0.04643 0.02632 -0.03305 -0.05967 CL15 5 0.704316 0.689931 0.842780 11.00000 0.03102 0.05500 = 0.03593 0.00638 -0.00644 -0.00382 MOLE 8 SAME O111 > CL11 O161 4 0.488164 0.378158 0.856967 11.00000 0.06025 0.03850 = 0.09185 0.00871 0.00057 0.00926 O162 4 0.567908 0.476769 0.840032 11.00000 0.12304 0.06966 = 0.14920 -0.00158 0.08663 -0.02481 O163 4 0.530543 0.453940 0.924721 11.00000 0.06712 0.10522 = 0.07526 -0.00714 -0.01875 0.01743 O164 4 0.417143 0.482005 0.861163 11.00000 0.08942 0.07767 = 0.03755 0.00123 0.00474 0.05312 CL16 5 0.501584 0.448212 0.870723 11.00000 0.05433 0.04129 = 0.06179 0.01330 0.01821 0.01358 MOLE 9 O201 4 0.814855 0.131378 1.144461 11.00000 0.04513 0.02820 = 0.02552 -0.00108 -0.00898 -0.00352 O202 4 0.530631 0.608842 0.925271 11.00000 0.04271 0.07267 = 0.06814 -0.01027 0.01573 -0.00067 O203 4 0.568270 0.718145 0.998416 11.00000 0.05906 0.10256 = 0.04011 -0.01393 0.01398 -0.02128 O204 4 0.681577 0.822810 0.950936 11.00000 0.08156 0.05228 = 0.05265 0.01272 0.00801 -0.01632 O205 4 0.841817 0.930069 0.631499 11.00000 0.06060 0.05850 = 0.05007 -0.00356 -0.00317 0.01513 O206 4 0.963398 0.482215 1.029613 10.50000 0.25124 0.13767 = 0.17119 0.00311 0.01322 -0.11155 HKLF 4 REM 04src0333 in P2(1)/c REM R1 = 0.0724 for 11825 Fo > 4sig(Fo) and 0.1105 for all 16735 data REM 1109 parameters refined using 550 restraints END WGHT 0.0554 46.2913 REM Highest difference peak 1.452, deepest hole -0.954, 1-sigma level 0.120 Q1 1 1.0481 0.4387 1.0413 11.00000 0.05 1.45 Q2 1 0.5490 0.7731 0.9930 11.00000 0.05 1.43 Q3 1 0.5403 0.6680 0.9219 11.00000 0.05 1.16 Q4 1 0.7425 0.8121 0.9562 11.00000 0.05 1.06 Q5 1 0.4961 0.4889 0.8948 11.00000 0.05 1.00 Q6 1 0.9750 0.2802 0.9174 11.00000 0.05 0.99 Q7 1 0.8045 0.1488 0.8595 11.00000 0.05 0.96 Q8 1 1.0171 0.3836 0.9355 11.00000 0.05 0.89 Q9 1 0.9243 0.1482 0.8935 11.00000 0.05 0.86 Q10 1 0.9349 0.1689 0.9074 11.00000 0.05 0.85