TITL 04src0437r in P2(1)/c CELL 0.71073 19.4376 11.1178 30.2758 90.000 91.579 90.000 ZERR 8.00 0.0015 0.0011 0.0027 0.000 0.008 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H P CL FE PD UNIT 244 424 16 24 8 8 MERG 2 OMIT -3.00 55.00 OMIT 1 0 4 OMIT -8 11 3 OMIT 2 1 33 OMIT -6 10 3 OMIT 1 0 32 OMIT -8 11 11 OMIT -7 12 10 OMIT -7 12 16 OMIT 0 1 35 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.16 0.40 0.56 ACTA BOND $H L.S. 10 TEMP -153.00 WGHT 0.024300 7.476800 FVAR 0.19213 MOLE 1 C1 1 0.163739 0.515675 0.867719 11.00000 0.01204 0.01143 = 0.01503 -0.00013 0.00041 -0.00211 C2 1 0.135586 0.549892 0.909733 11.00000 0.01466 0.01532 = 0.01679 -0.00414 0.00220 -0.00106 C3 1 0.075845 0.621852 0.900348 11.00000 0.01676 0.01376 = 0.02398 -0.00624 0.00317 -0.00068 C4 1 0.066381 0.631787 0.853820 11.00000 0.01503 0.01194 = 0.02559 0.00266 0.00265 0.00078 C5 1 0.120430 0.568384 0.833241 11.00000 0.01548 0.01242 = 0.01913 0.00371 0.00148 -0.00056 C6 1 0.069933 0.274083 0.863660 11.00000 0.01218 0.01046 = 0.01356 0.00087 -0.00157 -0.00014 C7 1 0.043258 0.303512 0.906637 11.00000 0.01517 0.01363 = 0.01717 0.00272 0.00365 0.00031 C8 1 -0.017515 0.374597 0.899247 11.00000 0.01346 0.01397 = 0.02386 0.00045 0.00544 -0.00169 C9 1 -0.029319 0.387815 0.853121 11.00000 0.01093 0.01742 = 0.02650 -0.00281 -0.00195 -0.00050 C10 1 0.024209 0.328734 0.830733 11.00000 0.01534 0.01466 = 0.01675 -0.00225 -0.00515 -0.00003 C11 1 0.160244 0.525228 0.956117 11.00000 0.01787 0.03706 = 0.01370 -0.00874 0.00099 0.00038 AFIX 137 H11A 2 0.189887 0.591319 0.966482 11.00000 -1.50000 H11B 2 0.186369 0.449835 0.956956 11.00000 -1.50000 H11C 2 0.120622 0.518381 0.975286 11.00000 -1.50000 AFIX 0 C12 1 0.033282 0.682649 0.934192 11.00000 0.02483 0.02457 = 0.03600 -0.00998 0.00803 0.00279 AFIX 137 H12A 2 0.051143 0.763851 0.939726 11.00000 -1.50000 H12B 2 0.035403 0.636233 0.961713 11.00000 -1.50000 H12C 2 -0.014581 0.687693 0.923307 11.00000 -1.50000 AFIX 0 C13 1 0.008986 0.697697 0.830299 11.00000 0.02243 0.02040 = 0.03943 0.01169 0.00276 0.00803 AFIX 137 H13A 2 -0.030850 0.701940 0.849387 11.00000 -1.50000 H13B 2 -0.003886 0.654969 0.802991 11.00000 -1.50000 H13C 2 0.024151 0.779292 0.823135 11.00000 -1.50000 AFIX 0 C14 1 0.131153 0.567554 0.784381 11.00000 0.01708 0.02814 = 0.01849 0.00855 0.00168 0.00339 AFIX 137 H14A 2 0.086455 0.571409 0.768662 11.00000 -1.50000 H14B 2 0.154990 0.493470 0.776223 11.00000 -1.50000 H14C 2 0.159021 0.637240 0.776329 11.00000 -1.50000 AFIX 0 C15 1 0.068468 0.270479 0.951991 11.00000 0.02775 0.02102 = 0.01529 0.00344 0.00419 0.00422 AFIX 137 H15A 2 0.061159 0.338094 0.972091 11.00000 -1.50000 H15B 2 0.117682 0.251576 0.951441 11.00000 -1.50000 H15C 2 0.043133 0.200056 0.962248 11.00000 -1.50000 AFIX 0 C16 1 -0.063046 0.422668 0.934279 11.00000 0.02182 0.02311 = 0.03616 -0.00210 0.01496 0.00161 AFIX 137 H16A 2 -0.087295 0.494222 0.923119 11.00000 -1.50000 H16B 2 -0.034973 0.444124 0.960487 11.00000 -1.50000 H16C 2 -0.096648 0.361095 0.942140 11.00000 -1.50000 AFIX 0 C17 1 -0.090499 0.447159 0.831371 11.00000 0.01727 0.02533 = 0.04134 -0.00583 -0.01237 0.00559 AFIX 137 H17A 2 -0.127965 0.388636 0.827919 11.00000 -1.50000 H17B 2 -0.078014 0.477367 0.802258 11.00000 -1.50000 H17C 2 -0.105580 0.514333 0.849695 11.00000 -1.50000 AFIX 0 C18 1 0.027541 0.319638 0.781501 11.00000 0.02563 0.02272 = 0.01663 -0.00179 -0.00853 0.00451 AFIX 137 H18A 2 -0.001615 0.253043 0.771006 11.00000 -1.50000 H18B 2 0.075194 0.304954 0.773211 11.00000 -1.50000 H18C 2 0.011226 0.394964 0.768059 11.00000 -1.50000 AFIX 0 C19 1 0.293162 0.562021 0.830328 11.00000 0.01772 0.01688 = 0.01888 0.00296 0.00156 -0.00399 AFIX 13 H19 2 0.274903 0.575112 0.799500 11.00000 -1.20000 AFIX 0 C20 1 0.282814 0.681475 0.854602 11.00000 0.02995 0.01598 = 0.03022 0.00177 0.00289 -0.00743 AFIX 137 H20A 2 0.299669 0.673747 0.885276 11.00000 -1.50000 H20B 2 0.233740 0.701795 0.854149 11.00000 -1.50000 H20C 2 0.308422 0.745208 0.839892 11.00000 -1.50000 AFIX 0 C21 1 0.369456 0.534301 0.826156 11.00000 0.01605 0.03247 = 0.02271 0.00079 0.00182 -0.00803 AFIX 137 H21A 2 0.390248 0.593372 0.806544 11.00000 -1.50000 H21B 2 0.374935 0.453450 0.813847 11.00000 -1.50000 H21C 2 0.392269 0.538249 0.855392 11.00000 -1.50000 AFIX 0 C22 1 0.287657 0.380349 0.903156 11.00000 0.01568 0.01727 = 0.01340 0.00187 -0.00126 -0.00085 AFIX 13 H22 2 0.253054 0.335583 0.920643 11.00000 -1.20000 AFIX 0 C23 1 0.343218 0.289059 0.891399 11.00000 0.02072 0.02410 = 0.02357 -0.00437 -0.00664 0.00651 AFIX 137 H23A 2 0.382877 0.331451 0.879546 11.00000 -1.50000 H23B 2 0.324648 0.232894 0.869153 11.00000 -1.50000 H23C 2 0.357691 0.244402 0.917971 11.00000 -1.50000 AFIX 0 C24 1 0.319770 0.474555 0.934372 11.00000 0.01916 0.02153 = 0.01585 -0.00325 -0.00383 0.00018 AFIX 137 H24A 2 0.329969 0.437742 0.963225 11.00000 -1.50000 H24B 2 0.287442 0.541283 0.937908 11.00000 -1.50000 H24C 2 0.362441 0.504900 0.921949 11.00000 -1.50000 AFIX 0 C25 1 0.090858 0.061272 0.813627 11.00000 0.01528 0.01548 = 0.01618 -0.00323 0.00095 -0.00193 AFIX 13 H25 2 0.082271 0.095785 0.783475 11.00000 -1.20000 AFIX 0 C26 1 0.019593 0.032566 0.831303 11.00000 0.01291 0.02004 = 0.02974 -0.00428 0.00085 -0.00477 AFIX 137 H26A 2 -0.005613 -0.018819 0.810120 11.00000 -1.50000 H26B 2 -0.005949 0.107547 0.835425 11.00000 -1.50000 H26C 2 0.024762 -0.009389 0.859668 11.00000 -1.50000 AFIX 0 C27 1 0.132141 -0.054671 0.806535 11.00000 0.02087 0.01553 = 0.02127 -0.00624 0.00236 -0.00115 AFIX 137 H27A 2 0.133038 -0.102340 0.833772 11.00000 -1.50000 H27B 2 0.179313 -0.034087 0.798760 11.00000 -1.50000 H27C 2 0.110402 -0.101531 0.782549 11.00000 -1.50000 AFIX 0 C28 1 0.179912 0.101792 0.893372 11.00000 0.01732 0.01527 = 0.01462 0.00309 -0.00290 0.00060 AFIX 13 H28 2 0.194773 0.166415 0.914536 11.00000 -1.20000 AFIX 0 C29 1 0.245658 0.032486 0.881561 11.00000 0.01683 0.02356 = 0.03309 0.00365 -0.00127 0.00461 AFIX 137 H29A 2 0.276725 0.028339 0.907565 11.00000 -1.50000 H29B 2 0.268686 0.074226 0.857588 11.00000 -1.50000 H29C 2 0.233327 -0.049136 0.872028 11.00000 -1.50000 AFIX 0 C30 1 0.132042 0.018688 0.918729 11.00000 0.02683 0.01864 = 0.01772 0.00518 -0.00108 -0.00149 AFIX 137 H30A 2 0.127484 -0.058278 0.903144 11.00000 -1.50000 H30B 2 0.086654 0.056363 0.920728 11.00000 -1.50000 H30C 2 0.151374 0.004832 0.948532 11.00000 -1.50000 AFIX 0 P1 3 0.241593 0.435470 0.853087 11.00000 0.01043 0.01314 = 0.01026 -0.00026 -0.00006 -0.00021 P2 3 0.139806 0.178881 0.845214 11.00000 0.01091 0.01121 = 0.01218 -0.00041 0.00042 -0.00013 CL1 4 0.288313 0.376655 0.750951 11.00000 0.01956 0.02517 = 0.01348 0.00098 0.00561 -0.00434 CL2 4 0.192114 0.151284 0.743095 11.00000 0.03230 0.02554 = 0.01486 -0.00761 0.00539 -0.00875 FE1 5 0.066392 0.454255 0.871806 11.00000 0.01036 0.01161 = 0.01095 0.00065 -0.00023 0.00150 PD1 6 0.216124 0.284273 0.801881 11.00000 0.01144 0.01362 = 0.00889 -0.00071 0.00095 -0.00017 MOLE 2 C31 1 0.421234 0.574939 0.614561 11.00000 0.00868 0.01314 = 0.01383 0.00032 0.00045 0.00106 C32 1 0.423359 0.648627 0.654099 11.00000 0.01229 0.01378 = 0.01685 -0.00176 -0.00244 0.00116 C33 1 0.441147 0.767961 0.640452 11.00000 0.00900 0.01494 = 0.02355 -0.00292 -0.00167 -0.00066 C34 1 0.448776 0.769448 0.593794 11.00000 0.01036 0.01564 = 0.02196 0.00042 0.00226 -0.00064 C35 1 0.436448 0.651015 0.577482 11.00000 0.01092 0.01550 = 0.01462 0.00162 0.00333 0.00035 C36 1 0.258717 0.630667 0.600300 11.00000 0.01010 0.01355 = 0.01301 -0.00095 -0.00071 0.00022 C37 1 0.258991 0.704332 0.639594 11.00000 0.00995 0.01159 = 0.01599 -0.00263 0.00103 0.00030 C38 1 0.273780 0.825033 0.626451 11.00000 0.01099 0.01290 = 0.02252 -0.00235 -0.00058 0.00275 C39 1 0.282125 0.827609 0.580079 11.00000 0.01239 0.01342 = 0.02591 0.00471 -0.00321 0.00115 C40 1 0.273453 0.708542 0.563205 11.00000 0.01268 0.01667 = 0.01634 0.00309 -0.00285 -0.00045 C41 1 0.410246 0.619454 0.701304 11.00000 0.02065 0.01860 = 0.01634 -0.00258 -0.00129 0.00303 AFIX 137 H41A 2 0.453821 0.599238 0.716586 11.00000 -1.50000 H41B 2 0.378779 0.550770 0.702694 11.00000 -1.50000 H41C 2 0.389536 0.689222 0.715591 11.00000 -1.50000 AFIX 0 C42 1 0.454046 0.871563 0.670912 11.00000 0.01976 0.01515 = 0.03199 -0.00810 -0.00279 -0.00143 AFIX 137 H42A 2 0.501191 0.867069 0.683131 11.00000 -1.50000 H42B 2 0.421487 0.868573 0.695032 11.00000 -1.50000 H42C 2 0.447932 0.947078 0.654575 11.00000 -1.50000 AFIX 0 C43 1 0.469983 0.875014 0.566429 11.00000 0.02228 0.01565 = 0.03294 0.00456 0.00724 -0.00363 AFIX 137 H43A 2 0.519627 0.871303 0.561752 11.00000 -1.50000 H43B 2 0.458976 0.949782 0.581855 11.00000 -1.50000 H43C 2 0.445195 0.872886 0.537811 11.00000 -1.50000 AFIX 0 C44 1 0.443793 0.614733 0.530365 11.00000 0.02381 0.01983 = 0.01612 0.00143 0.00583 0.00131 AFIX 137 H44A 2 0.428766 0.680922 0.511021 11.00000 -1.50000 H44B 2 0.415340 0.543640 0.524139 11.00000 -1.50000 H44C 2 0.492096 0.595824 0.525008 11.00000 -1.50000 AFIX 0 C45 1 0.244187 0.671918 0.686405 11.00000 0.01888 0.01717 = 0.01769 -0.00209 0.00276 -0.00349 AFIX 137 H45A 2 0.272160 0.722148 0.706527 11.00000 -1.50000 H45B 2 0.255413 0.587029 0.691515 11.00000 -1.50000 H45C 2 0.195304 0.685369 0.691797 11.00000 -1.50000 AFIX 0 C46 1 0.278122 0.932865 0.656019 11.00000 0.01753 0.01296 = 0.03093 -0.00521 0.00039 0.00043 AFIX 137 H46A 2 0.317502 0.982497 0.647949 11.00000 -1.50000 H46B 2 0.283993 0.906631 0.686794 11.00000 -1.50000 H46C 2 0.235713 0.980050 0.652667 11.00000 -1.50000 AFIX 0 C47 1 0.294674 0.938572 0.553269 11.00000 0.02729 0.01881 = 0.02966 0.00962 -0.00642 -0.00124 AFIX 137 H47A 2 0.250606 0.977252 0.545695 11.00000 -1.50000 H47B 2 0.317889 0.916485 0.526112 11.00000 -1.50000 H47C 2 0.323721 0.994455 0.570490 11.00000 -1.50000 AFIX 0 C48 1 0.274340 0.676295 0.515199 11.00000 0.02529 0.02243 = 0.01485 0.00411 -0.00178 -0.00116 AFIX 137 H48A 2 0.228819 0.691239 0.501581 11.00000 -1.50000 H48B 2 0.286062 0.591035 0.512103 11.00000 -1.50000 H48C 2 0.308719 0.725508 0.500499 11.00000 -1.50000 AFIX 0 C49 1 0.399664 0.341836 0.658620 11.00000 0.02040 0.01438 = 0.01414 0.00284 -0.00036 -0.00203 AFIX 13 H49 2 0.361207 0.385576 0.672900 11.00000 -1.20000 AFIX 0 C50 1 0.375458 0.210960 0.653151 11.00000 0.03975 0.01671 = 0.02930 0.00627 -0.00261 -0.00827 AFIX 137 H50A 2 0.415527 0.157444 0.653330 11.00000 -1.50000 H50B 2 0.349661 0.202393 0.625059 11.00000 -1.50000 H50C 2 0.345750 0.189584 0.677579 11.00000 -1.50000 AFIX 0 C51 1 0.461096 0.348177 0.691334 11.00000 0.02623 0.02098 = 0.01775 0.00160 -0.00383 0.00469 AFIX 137 H51A 2 0.445260 0.334279 0.721360 11.00000 -1.50000 H51B 2 0.482477 0.427827 0.689716 11.00000 -1.50000 H51C 2 0.494851 0.286483 0.683856 11.00000 -1.50000 AFIX 0 C52 1 0.497874 0.372505 0.584865 11.00000 0.01375 0.01827 = 0.01704 -0.00201 -0.00015 0.00415 AFIX 13 H52 2 0.496198 0.386802 0.552244 11.00000 -1.20000 AFIX 0 C53 1 0.557487 0.448846 0.603186 11.00000 0.01322 0.03569 = 0.02836 -0.00638 -0.00121 0.00113 AFIX 137 H53A 2 0.564510 0.432221 0.634777 11.00000 -1.50000 H53B 2 0.546688 0.534249 0.598973 11.00000 -1.50000 H53C 2 0.599492 0.429025 0.587557 11.00000 -1.50000 AFIX 0 C54 1 0.514956 0.238455 0.590969 11.00000 0.03060 0.02373 = 0.02937 -0.00213 0.00115 0.01455 AFIX 137 H54A 2 0.553402 0.216892 0.572251 11.00000 -1.50000 H54B 2 0.474575 0.189969 0.582564 11.00000 -1.50000 H54C 2 0.527784 0.223028 0.621984 11.00000 -1.50000 AFIX 0 C55 1 0.155029 0.498176 0.555672 11.00000 0.01271 0.02117 = 0.01937 -0.00138 -0.00476 -0.00069 AFIX 13 H55 2 0.169454 0.514071 0.524763 11.00000 -1.20000 AFIX 0 C56 1 0.106086 0.390730 0.552850 11.00000 0.02032 0.03144 = 0.02366 -0.00643 -0.00434 -0.00997 AFIX 137 H56A 2 0.084248 0.379627 0.581355 11.00000 -1.50000 H56B 2 0.132002 0.318140 0.545526 11.00000 -1.50000 H56C 2 0.070618 0.405512 0.529858 11.00000 -1.50000 AFIX 0 C57 1 0.114485 0.609117 0.569635 11.00000 0.01285 0.02554 = 0.04268 -0.00086 -0.00685 0.00476 AFIX 137 H57A 2 0.074993 0.620776 0.549262 11.00000 -1.50000 H57B 2 0.144330 0.680094 0.568912 11.00000 -1.50000 H57C 2 0.098155 0.597563 0.599676 11.00000 -1.50000 AFIX 0 C58 1 0.212691 0.391774 0.639535 11.00000 0.01670 0.01381 = 0.01363 -0.00147 0.00151 -0.00101 AFIX 13 H58 2 0.252633 0.399038 0.660900 11.00000 -1.20000 AFIX 0 C59 1 0.204643 0.256830 0.628998 11.00000 0.03065 0.01637 = 0.02511 0.00376 0.00871 -0.00237 AFIX 137 H59A 2 0.209162 0.210222 0.656399 11.00000 -1.50000 H59B 2 0.240437 0.232079 0.608716 11.00000 -1.50000 H59C 2 0.159211 0.242363 0.615178 11.00000 -1.50000 AFIX 0 C60 1 0.149400 0.434446 0.663816 11.00000 0.01602 0.02346 = 0.02018 -0.00345 0.00447 -0.00397 AFIX 137 H60A 2 0.107696 0.407920 0.647698 11.00000 -1.50000 H60B 2 0.149757 0.522448 0.665664 11.00000 -1.50000 H60C 2 0.150101 0.400373 0.693678 11.00000 -1.50000 AFIX 0 P31 3 0.410882 0.414831 0.604833 11.00000 0.01174 0.00978 = 0.01167 -0.00080 -0.00012 0.00056 P32 3 0.236566 0.474430 0.589158 11.00000 0.01079 0.01139 = 0.01202 -0.00166 0.00027 -0.00043 CL31 4 0.398418 0.252667 0.513997 11.00000 0.01666 0.04665 = 0.03789 -0.03039 0.00166 0.00159 CL32 4 0.242490 0.315478 0.498138 11.00000 0.02380 0.04278 = 0.02125 -0.01712 -0.01028 0.00825 FE31 5 0.351571 0.709301 0.609098 11.00000 0.01023 0.00974 = 0.01261 0.00029 0.00046 -0.00048 PD31 6 0.322438 0.369246 0.554102 11.00000 0.01169 0.01242 = 0.01007 -0.00257 0.00025 -0.00079 MOLE 3 C71 1 0.363674 0.058701 0.759044 11.00000 0.03706 0.03203 = 0.02127 0.00340 0.00163 0.00378 AFIX 23 H71A 2 0.392403 0.052373 0.732647 11.00000 -1.20000 H71B 2 0.320823 0.101739 0.750339 11.00000 -1.20000 AFIX 0 CL71 4 0.342886 -0.087640 0.777733 11.00000 0.04911 0.03371 = 0.03056 0.00365 -0.00047 -0.00666 CL72 4 0.407908 0.140661 0.799834 11.00000 0.03547 0.03258 = 0.03799 -0.00106 -0.00566 0.00266 HKLF 4 REM 04src0437r in P2(1)/c REM R1 = 0.0293 for 12455 Fo > 4sig(Fo) and 0.0401 for all 14858 data REM 708 parameters refined using 0 restraints END WGHT 0.0243 7.4746 REM Highest difference peak 0.517, deepest hole -0.698, 1-sigma level 0.087 Q1 1 0.3898 0.3195 0.5071 11.00000 0.05 0.52 Q2 1 0.4249 0.1156 0.7717 11.00000 0.05 0.50 Q3 1 0.2811 0.4438 0.5788 11.00000 0.05 0.47 Q4 1 0.4178 0.5015 0.6113 11.00000 0.05 0.46 Q5 1 0.1737 0.2078 0.8226 11.00000 0.05 0.46 Q6 1 0.3830 0.3437 0.5734 11.00000 0.05 0.45 Q7 1 0.3928 0.2777 0.6533 11.00000 0.05 0.45 Q8 1 0.2395 0.3586 0.8378 11.00000 0.05 0.45 Q9 1 0.2575 0.7638 0.6297 11.00000 0.05 0.45 Q10 1 0.4412 0.7031 0.6472 11.00000 0.05 0.43