TITL 2008src0880 in P2(1)/c CELL 0.71073 12.7644 11.9584 29.2566 90.000 98.801 90.000 ZERR 4.00 0.0002 0.0002 0.0005 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O F P CL AU UNIT 192 112 4 24 8 16 8 MERG 2 OMIT -3.00 55.00 OMIT -4 9 18 OMIT -8 4 18 OMIT -12 1 22 OMIT -6 8 16 OMIT -4 13 8 OMIT -14 1 18 OMIT -10 2 20 OMIT -9 1 19 shel 7 0.77 FMAP 2 PLAN 5 bond $H SIZE 0.22 0.36 0.44 ACTA L.S. 10 TEMP -153.00 WGHT 0.023300 37.493900 FVAR 0.15113 AU1 7 0.001599 0.758504 0.604850 11.00000 0.01639 0.01617 = 0.01714 -0.00327 -0.00028 -0.00284 AU2 7 0.494836 0.633794 0.649652 11.00000 0.01749 0.01701 = 0.02370 0.00185 0.00287 -0.00296 MOLE 1 C1 1 0.226753 0.886912 0.574152 11.00000 0.02161 0.01616 = 0.01880 0.00697 0.00290 -0.00743 C2 1 0.276965 0.787750 0.564388 11.00000 0.02576 0.02641 = 0.01256 0.01020 -0.00371 0.00323 C3 1 0.344923 0.781434 0.531899 11.00000 0.03468 0.03264 = 0.02549 0.00829 0.01183 0.01894 AFIX 43 H3 2 0.376457 0.712326 0.525541 11.00000 -1.20000 AFIX 0 C4 1 0.365895 0.877724 0.508932 11.00000 0.03418 0.05146 = 0.02392 0.00860 0.00634 0.02104 AFIX 43 H4 2 0.412731 0.875617 0.486645 11.00000 -1.20000 AFIX 0 C5 1 0.318500 0.977387 0.518460 11.00000 0.03203 0.03538 = 0.02882 0.01332 0.00018 0.00438 AFIX 43 H5 2 0.333638 1.043337 0.502585 11.00000 -1.20000 AFIX 0 C6 1 0.249568 0.983172 0.550580 11.00000 0.02170 0.02240 = 0.02715 0.00796 0.00880 -0.00184 AFIX 43 H6 2 0.217879 1.052463 0.556562 11.00000 -1.20000 AFIX 0 C7 1 0.263126 0.500355 0.594944 11.00000 0.01630 0.02221 = 0.01816 0.00258 0.00318 0.00050 C8 1 0.228763 0.596820 0.570881 11.00000 0.01969 0.02046 = 0.01772 0.00035 -0.00009 0.00609 C9 1 0.161584 0.593676 0.528124 11.00000 0.03115 0.03246 = 0.01674 -0.00489 0.00007 0.01682 AFIX 43 H9 2 0.140036 0.660637 0.511888 11.00000 -1.20000 AFIX 0 C10 1 0.127627 0.490448 0.510282 11.00000 0.01692 0.04987 = 0.01415 -0.00281 0.00985 0.00010 AFIX 43 H10 2 0.084767 0.486207 0.480777 11.00000 -1.20000 AFIX 0 C11 1 0.155446 0.392987 0.534985 11.00000 0.02049 0.03410 = 0.01854 -0.00901 0.00580 -0.00464 AFIX 43 H11 2 0.127255 0.323125 0.523551 11.00000 -1.20000 AFIX 0 C12 1 0.225175 0.398072 0.576792 11.00000 0.01414 0.02526 = 0.02312 0.00150 0.00465 0.00239 AFIX 43 H12 2 0.246792 0.330997 0.592927 11.00000 -1.20000 AFIX 0 C13 1 0.219050 0.884568 0.672367 11.00000 0.01958 0.01614 = 0.01965 0.00263 -0.00271 -0.00150 C14 1 0.329756 0.878435 0.676940 11.00000 0.01701 0.02343 = 0.03260 0.00378 -0.00501 -0.00076 AFIX 43 H14 2 0.364356 0.874394 0.650455 11.00000 -1.20000 AFIX 0 C15 1 0.387805 0.878415 0.721317 11.00000 0.01811 0.01072 = 0.03532 -0.00337 -0.00122 0.00180 AFIX 43 H15 2 0.462775 0.871562 0.725012 11.00000 -1.20000 AFIX 0 C16 1 0.338587 0.888173 0.760209 11.00000 0.03082 0.02234 = 0.02033 -0.00308 -0.00600 0.00075 AFIX 43 H16 2 0.379605 0.890435 0.790164 11.00000 -1.20000 AFIX 0 C17 1 0.229529 0.894566 0.755014 11.00000 0.03735 0.02564 = 0.02225 -0.00537 0.00662 -0.00378 AFIX 43 H17 2 0.195507 0.901373 0.781578 11.00000 -1.20000 AFIX 0 C18 1 0.169024 0.891167 0.711446 11.00000 0.02377 0.02437 = 0.02164 -0.00288 0.00044 -0.00193 AFIX 43 H18 2 0.093855 0.893322 0.708227 11.00000 -1.20000 AFIX 0 C19 1 0.075903 1.025037 0.610145 11.00000 0.02067 0.02553 = 0.02360 0.00298 0.00261 0.00468 C20 1 0.110521 1.113738 0.639262 11.00000 0.02603 0.02025 = 0.03211 -0.00714 0.01557 0.00006 AFIX 43 H20 2 0.167295 1.103305 0.663956 11.00000 -1.20000 AFIX 0 C21 1 0.062085 1.217724 0.632255 11.00000 0.04990 0.01943 = 0.04869 -0.00282 0.02708 -0.00329 AFIX 43 H21 2 0.083973 1.277787 0.652759 11.00000 -1.20000 AFIX 0 C22 1 -0.019375 1.233639 0.594727 11.00000 0.02916 0.01859 = 0.07282 0.01274 0.02096 0.00522 AFIX 43 H22 2 -0.051687 1.305009 0.589520 11.00000 -1.20000 AFIX 0 C23 1 -0.052257 1.146914 0.565719 11.00000 0.02303 0.03572 = 0.06023 0.02319 0.00059 0.00735 AFIX 43 H23 2 -0.106879 1.158481 0.540223 11.00000 -1.20000 AFIX 0 C24 1 -0.006472 1.041998 0.573206 11.00000 0.02383 0.02168 = 0.03838 0.00979 0.00079 -0.00176 AFIX 43 H24 2 -0.030931 0.981607 0.553302 11.00000 -1.20000 AFIX 0 C25 1 0.398144 0.367635 0.657776 11.00000 0.01165 0.01907 = 0.01950 0.00401 0.00103 -0.00231 C26 1 0.465982 0.325124 0.627776 11.00000 0.01964 0.02720 = 0.02440 0.00516 0.00468 0.00590 AFIX 43 H26 2 0.491316 0.372991 0.605967 11.00000 -1.20000 AFIX 0 C27 1 0.495192 0.213173 0.630441 11.00000 0.01151 0.04129 = 0.03437 0.00527 0.01014 0.00484 AFIX 43 H27 2 0.538636 0.183466 0.609760 11.00000 -1.20000 AFIX 0 C28 1 0.460658 0.145059 0.663407 11.00000 0.02681 0.01426 = 0.03482 0.00423 0.00498 0.00525 AFIX 43 H28 2 0.481161 0.068629 0.665307 11.00000 -1.20000 AFIX 0 C29 1 0.396870 0.186555 0.693558 11.00000 0.03004 0.02056 = 0.03867 0.00325 -0.00103 -0.00451 AFIX 43 H29 2 0.374753 0.139098 0.716314 11.00000 -1.20000 AFIX 0 C30 1 0.365086 0.297712 0.690585 11.00000 0.01736 0.02426 = 0.02906 0.01073 0.00032 -0.00088 AFIX 43 H30 2 0.320527 0.325955 0.711106 11.00000 -1.20000 AFIX 0 C31 1 0.277077 0.545304 0.692597 11.00000 0.02126 0.01081 = 0.01896 0.00971 -0.00199 0.00040 C32 1 0.329267 0.584121 0.735002 11.00000 0.02045 0.02351 = 0.02070 0.00441 0.00425 -0.00408 AFIX 43 H32 2 0.404324 0.590626 0.740291 11.00000 -1.20000 AFIX 0 C33 1 0.270714 0.613063 0.769291 11.00000 0.03128 0.01983 = 0.02058 0.00260 0.00215 -0.00672 AFIX 43 H33 2 0.305638 0.640051 0.798193 11.00000 -1.20000 AFIX 0 C34 1 0.161978 0.602879 0.761663 11.00000 0.02878 0.02021 = 0.02470 -0.00158 0.01761 0.00191 AFIX 43 H34 2 0.122802 0.624323 0.785358 11.00000 -1.20000 AFIX 0 C35 1 0.109150 0.562740 0.720901 11.00000 0.01648 0.03967 = 0.03185 -0.00227 0.00743 0.00102 AFIX 43 H35 2 0.034291 0.554159 0.716504 11.00000 -1.20000 AFIX 0 C36 1 0.167578 0.534226 0.685429 11.00000 0.02599 0.02425 = 0.02475 0.00252 -0.00417 -0.00321 AFIX 43 H36 2 0.131998 0.507424 0.656615 11.00000 -1.20000 AFIX 0 O1 3 0.259749 0.697140 0.592408 11.00000 0.03202 0.01940 = 0.01619 0.00516 0.00042 0.00231 P1 5 0.135631 0.886568 0.616231 11.00000 0.01614 0.01329 = 0.01619 -0.00166 -0.00121 -0.00022 P2 5 0.356710 0.511963 0.648185 11.00000 0.01544 0.01436 = 0.01882 0.00247 0.00030 -0.00162 MOLE 2 C41 1 -0.134020 0.663295 0.590386 11.00000 0.01786 0.01143 = 0.02410 -0.00497 0.00686 -0.00284 C42 1 -0.216916 0.706641 0.559371 11.00000 0.02037 0.02077 = 0.02166 -0.00171 -0.00023 0.00128 C43 1 -0.310969 0.650040 0.543658 11.00000 0.01500 0.02544 = 0.02492 -0.00866 0.00746 0.00656 C44 1 -0.324091 0.545489 0.562190 11.00000 0.01968 0.02210 = 0.02579 -0.00883 0.00212 -0.00417 C45 1 -0.244563 0.497329 0.593826 11.00000 0.01794 0.02716 = 0.02043 -0.00305 0.00648 -0.00677 C46 1 -0.152510 0.559435 0.607222 11.00000 0.01607 0.02791 = 0.01704 -0.00819 0.00216 0.00253 F42 4 -0.206773 0.808974 0.540601 11.00000 0.02591 0.02182 = 0.03587 0.00278 -0.00304 0.00083 F44 4 -0.412554 0.486678 0.547363 11.00000 0.01842 0.04165 = 0.03347 -0.00563 0.00181 -0.01274 F46 4 -0.075926 0.509285 0.637423 11.00000 0.02612 0.02926 = 0.02899 0.00516 -0.00689 -0.00870 CL43 6 -0.406746 0.704788 0.502140 11.00000 0.01913 0.03908 = 0.04444 0.00269 -0.00544 0.00222 CL45 6 -0.261785 0.365095 0.615320 11.00000 0.02996 0.03102 = 0.03647 0.00543 0.00402 -0.01263 MOLE 3 C51 1 0.622349 0.743451 0.656982 11.00000 0.01562 0.02142 = 0.02713 0.00140 0.01221 -0.00698 C52 1 0.626066 0.840319 0.632358 11.00000 0.01646 0.02374 = 0.02305 0.00099 0.00374 0.00282 C53 1 0.712361 0.910121 0.636435 11.00000 0.02549 0.02123 = 0.02119 0.01002 0.00747 -0.00945 C54 1 0.802726 0.880216 0.666583 11.00000 0.01838 0.01512 = 0.02508 -0.00759 0.00729 0.00099 C55 1 0.803198 0.786876 0.693251 11.00000 0.02199 0.02845 = 0.02421 -0.00148 0.00278 0.00490 C56 1 0.712183 0.719447 0.687771 11.00000 0.02097 0.01167 = 0.03503 0.01271 0.00704 0.00312 F52 4 0.539290 0.873076 0.602103 11.00000 0.03262 0.03678 = 0.03226 0.01107 -0.00770 -0.00564 F54 4 0.890480 0.943739 0.669726 11.00000 0.02217 0.02191 = 0.04409 -0.00322 0.00900 -0.00883 F56 4 0.717098 0.625651 0.713333 11.00000 0.03342 0.02153 = 0.04704 0.01276 -0.00026 -0.00092 CL53 6 0.715254 1.029768 0.603598 11.00000 0.04246 0.02124 = 0.03370 0.00565 0.01170 0.00146 CL55 6 0.911198 0.753286 0.734155 11.00000 0.02263 0.03985 = 0.05504 0.01037 -0.00577 0.00175 HKLF 4 REM 2008src0880 in P2(1)/c REM R1 = 0.0343 for 7931 Fo > 4sig(Fo) and 0.0462 for all 9418 data REM 568 parameters refined using 0 restraints END WGHT 0.0234 37.5830 REM Highest difference peak 0.988, deepest hole -0.946, 1-sigma level 0.208 Q1 1 0.4690 0.6526 0.7149 11.00000 0.05 0.99 Q2 1 0.2808 0.5229 0.6264 11.00000 0.05 0.96 Q3 1 0.4627 0.4780 0.5790 11.00000 0.05 0.95 Q4 1 0.8128 1.0557 0.6231 11.00000 0.05 0.82 Q5 1 0.1856 0.5954 0.6267 11.00000 0.05 0.80