TITL 2008src0886 in P-1 CELL 0.71073 12.1766 14.4577 15.1547 76.818 79.622 73.510 ZERR 2.00 0.0001 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H O F P CL AU UNIT 108 78 2 12 4 8 4 MERG 2 OMIT -3.00 55.00 OMIT 0 2 0 OMIT -1 0 3 OMIT 1 2 1 OMIT 2 1 0 SHEL 7 0.77 FMAP 2 size 0.36 0.3 0.16 PLAN 5 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.006300 2.873500 FVAR 0.29669 AU1 7 0.753119 0.726544 0.762046 11.00000 0.01281 0.01151 = 0.00996 -0.00321 0.00030 -0.00180 AU2 7 0.820546 0.914656 0.714248 11.00000 0.01286 0.01028 = 0.01131 -0.00126 -0.00265 -0.00123 MOLE 1 C1 1 0.964295 0.540575 0.692845 11.00000 0.01663 0.01216 = 0.00715 -0.00247 0.00043 -0.00345 C2 1 1.038410 0.545952 0.751060 11.00000 0.01345 0.00749 = 0.00965 -0.00406 0.00185 -0.00100 C3 1 1.105145 0.462869 0.801476 11.00000 0.01595 0.01219 = 0.01305 -0.00300 -0.00131 -0.00089 C4 1 1.101283 0.371434 0.788568 11.00000 0.02129 0.01121 = 0.01649 -0.00071 -0.00192 -0.00076 AFIX 43 H4 2 1.146910 0.313503 0.821351 11.00000 -1.20000 AFIX 0 C5 1 1.031763 0.363511 0.728499 11.00000 0.02737 0.01138 = 0.01727 -0.00479 -0.00103 -0.00666 AFIX 43 H5 2 1.031656 0.300609 0.719542 11.00000 -1.20000 AFIX 0 C6 1 0.962588 0.447451 0.681671 11.00000 0.02181 0.01469 = 0.01220 -0.00548 -0.00118 -0.00541 AFIX 43 H6 2 0.913869 0.441707 0.641864 11.00000 -1.20000 AFIX 0 C7 1 1.033975 0.747966 0.854099 11.00000 0.00835 0.01004 = 0.00963 -0.00087 -0.00283 -0.00156 C8 1 1.063794 0.651862 0.838608 11.00000 0.00882 0.01260 = 0.00821 -0.00261 -0.00026 -0.00308 C9 1 1.118537 0.571893 0.899592 11.00000 0.01061 0.01153 = 0.01340 -0.00110 -0.00180 -0.00291 C10 1 1.125690 0.588135 0.985574 11.00000 0.01881 0.01504 = 0.01420 0.00212 -0.00697 -0.00460 AFIX 43 H10 2 1.158330 0.534454 1.030344 11.00000 -1.20000 AFIX 0 C11 1 1.086058 0.680985 1.006477 11.00000 0.01933 0.01908 = 0.01133 -0.00395 -0.00255 -0.00647 AFIX 43 H11 2 1.086931 0.689911 1.066517 11.00000 -1.20000 AFIX 0 C12 1 1.044891 0.761466 0.940178 11.00000 0.01424 0.01426 = 0.01122 -0.00555 0.00032 -0.00399 AFIX 43 H12 2 1.024138 0.825785 0.953438 11.00000 -1.20000 AFIX 0 C13 1 1.180332 0.477478 0.864168 11.00000 0.01716 0.01019 = 0.01830 -0.00289 -0.00570 0.00049 C14 1 1.294497 0.494350 0.806089 11.00000 0.01847 0.02229 = 0.03411 -0.01358 0.00012 -0.00097 AFIX 137 H14A 2 1.336298 0.435491 0.780955 11.00000 -1.50000 H14B 2 1.342469 0.507713 0.844731 11.00000 -1.50000 H14C 2 1.276638 0.550476 0.755995 11.00000 -1.50000 AFIX 0 C15 1 1.209480 0.388952 0.940837 11.00000 0.03436 0.01461 = 0.02851 0.00063 -0.01923 -0.00090 AFIX 137 H15A 2 1.138204 0.378731 0.978816 11.00000 -1.50000 H15B 2 1.259863 0.400824 0.978416 11.00000 -1.50000 H15C 2 1.249100 0.330424 0.914538 11.00000 -1.50000 AFIX 0 C16 1 0.771980 0.608862 0.588790 11.00000 0.01555 0.01254 = 0.01366 -0.00223 -0.00326 -0.00276 C17 1 0.798976 0.603011 0.496469 11.00000 0.01702 0.01767 = 0.01940 -0.00710 -0.00173 -0.00216 AFIX 43 H17 2 0.863113 0.624771 0.461663 11.00000 -1.20000 AFIX 0 C18 1 0.732764 0.565686 0.455500 11.00000 0.02296 0.03129 = 0.01906 -0.01015 -0.00739 -0.00262 AFIX 43 H18 2 0.751427 0.561770 0.392609 11.00000 -1.20000 AFIX 0 C19 1 0.639634 0.534115 0.505788 11.00000 0.02838 0.05840 = 0.03489 -0.02077 -0.00595 -0.01954 AFIX 43 H19 2 0.594938 0.507536 0.477665 11.00000 -1.20000 AFIX 0 C20 1 0.610966 0.540967 0.597047 11.00000 0.03504 0.07435 = 0.03550 -0.01923 0.00569 -0.03871 AFIX 43 H20 2 0.546469 0.519391 0.631366 11.00000 -1.20000 AFIX 0 C21 1 0.676271 0.579296 0.638491 11.00000 0.02693 0.04680 = 0.02234 -0.01352 0.00336 -0.01836 AFIX 43 H21 2 0.655555 0.585319 0.700815 11.00000 -1.20000 AFIX 0 C22 1 0.940873 0.718566 0.552106 11.00000 0.01515 0.01204 = 0.01069 -0.00571 0.00042 -0.00596 C23 1 0.881284 0.809506 0.507095 11.00000 0.01375 0.01800 = 0.01534 -0.00532 -0.00190 -0.00220 AFIX 43 H23 2 0.805516 0.839652 0.531746 11.00000 -1.20000 AFIX 0 C24 1 0.932407 0.855756 0.426679 11.00000 0.02642 0.01885 = 0.01556 0.00122 -0.00762 -0.00749 AFIX 43 H24 2 0.891205 0.917360 0.396011 11.00000 -1.20000 AFIX 0 C25 1 1.043242 0.812987 0.390456 11.00000 0.03083 0.02217 = 0.01376 0.00053 -0.00105 -0.01734 AFIX 43 H25 2 1.077651 0.844751 0.334830 11.00000 -1.20000 AFIX 0 C26 1 1.103901 0.723238 0.436001 11.00000 0.01760 0.02233 = 0.02000 -0.00794 0.00435 -0.00843 AFIX 43 H26 2 1.180467 0.694433 0.411880 11.00000 -1.20000 AFIX 0 C27 1 1.053489 0.675565 0.516258 11.00000 0.01827 0.01411 = 0.01502 -0.00389 -0.00198 -0.00465 AFIX 43 H27 2 1.095050 0.614056 0.546816 11.00000 -1.20000 AFIX 0 C28 1 1.022975 0.953929 0.804134 11.00000 0.01946 0.00972 = 0.00855 -0.00050 -0.00302 -0.00324 C29 1 0.931559 1.010442 0.853775 11.00000 0.02087 0.01623 = 0.01962 -0.00631 0.00232 -0.00529 AFIX 43 H29 2 0.858518 0.995573 0.866088 11.00000 -1.20000 AFIX 0 C30 1 0.946367 1.088513 0.885480 11.00000 0.03272 0.01655 = 0.02152 -0.01269 0.00527 -0.00168 AFIX 43 H30 2 0.883483 1.126920 0.919176 11.00000 -1.20000 AFIX 0 C31 1 1.052723 1.110351 0.867983 11.00000 0.04573 0.01703 = 0.01568 -0.00632 -0.00106 -0.01614 AFIX 43 H31 2 1.063170 1.163166 0.890328 11.00000 -1.20000 AFIX 0 C32 1 1.143217 1.055394 0.818172 11.00000 0.03265 0.02491 = 0.02121 -0.00782 -0.00048 -0.01906 AFIX 43 H32 2 1.215775 1.071149 0.805422 11.00000 -1.20000 AFIX 0 C33 1 1.129443 0.977135 0.786382 11.00000 0.01935 0.01732 = 0.01325 -0.00550 0.00056 -0.00611 AFIX 43 H33 2 1.192646 0.939294 0.752465 11.00000 -1.20000 AFIX 0 C34 1 1.123061 0.828615 0.674066 11.00000 0.01861 0.01175 = 0.01218 -0.00658 0.00257 -0.00766 C35 1 1.110139 0.878636 0.584481 11.00000 0.02439 0.02073 = 0.01462 -0.00173 -0.00305 -0.01348 AFIX 43 H35 2 1.037004 0.918974 0.569478 11.00000 -1.20000 AFIX 0 C36 1 1.204600 0.869042 0.517713 11.00000 0.03727 0.04067 = 0.01258 -0.00711 0.00374 -0.02675 AFIX 43 H36 2 1.196528 0.904126 0.457098 11.00000 -1.20000 AFIX 0 C37 1 1.310191 0.808846 0.538832 11.00000 0.03349 0.04396 = 0.02246 -0.01753 0.01696 -0.02265 AFIX 43 H37 2 1.374111 0.801707 0.492360 11.00000 -1.20000 AFIX 0 C38 1 1.323911 0.758589 0.627397 11.00000 0.02242 0.02599 = 0.03327 -0.01119 0.00917 -0.00554 AFIX 43 H38 2 1.396878 0.717056 0.641478 11.00000 -1.20000 AFIX 0 C39 1 1.230679 0.769216 0.695308 11.00000 0.02058 0.01492 = 0.01941 -0.00295 0.00146 -0.00520 AFIX 43 H39 2 1.240123 0.736033 0.756301 11.00000 -1.20000 AFIX 0 O1 3 1.042186 0.639668 0.755761 11.00000 0.01791 0.00745 = 0.00978 -0.00191 -0.00421 -0.00144 P1 5 0.861779 0.652298 0.646528 11.00000 0.01254 0.01095 = 0.00935 -0.00282 -0.00107 -0.00227 P2 5 1.000012 0.853490 0.761023 11.00000 0.01218 0.00860 = 0.00895 -0.00204 -0.00170 -0.00146 MOLE 2 C41 1 0.637729 0.780380 0.866531 11.00000 0.01685 0.01345 = 0.00987 -0.00027 -0.00083 -0.00006 C42 1 0.522830 0.780847 0.872371 11.00000 0.02005 0.02271 = 0.01524 -0.00456 -0.00072 -0.00488 C43 1 0.437779 0.815849 0.938975 11.00000 0.01211 0.03292 = 0.01898 -0.00052 0.00146 -0.00084 C44 1 0.468046 0.852117 1.004443 11.00000 0.01983 0.02359 = 0.01426 -0.00322 0.00648 0.00466 C45 1 0.581168 0.855024 1.003210 11.00000 0.02596 0.01532 = 0.01188 -0.00275 -0.00119 -0.00033 C46 1 0.661643 0.819414 0.933675 11.00000 0.01446 0.01157 = 0.01552 0.00101 -0.00175 -0.00083 F42 4 0.489587 0.744173 0.809286 11.00000 0.02170 0.04950 = 0.02242 -0.01309 -0.00175 -0.01440 F44 4 0.387188 0.886432 1.070652 11.00000 0.02841 0.04532 = 0.02227 -0.01102 0.01186 0.00565 F46 4 0.772042 0.823173 0.933839 11.00000 0.01772 0.02382 = 0.01751 -0.00392 -0.00065 -0.00719 CL43 6 0.296587 0.812742 0.939639 11.00000 0.01320 0.07502 = 0.03112 -0.00456 0.00028 -0.00563 CL45 6 0.619361 0.900452 1.085390 11.00000 0.04805 0.03165 = 0.01874 -0.01340 -0.00009 -0.00882 MOLE 3 C51 1 0.660371 1.002243 0.683869 11.00000 0.01234 0.01310 = 0.01012 0.00119 -0.00124 0.00132 C52 1 0.577994 0.975614 0.650486 11.00000 0.01733 0.01169 = 0.01385 0.00008 -0.00043 -0.00145 C53 1 0.468440 1.035216 0.637011 11.00000 0.01546 0.02067 = 0.01717 0.00008 -0.00300 -0.00405 C54 1 0.440188 1.127760 0.658479 11.00000 0.01339 0.02135 = 0.02101 -0.00026 -0.00026 0.00425 C55 1 0.518688 1.160371 0.689979 11.00000 0.02285 0.01350 = 0.02204 -0.00496 0.00277 0.00104 C56 1 0.626233 1.096634 0.702329 11.00000 0.01640 0.01779 = 0.01294 -0.00221 0.00083 -0.00284 F52 4 0.602984 0.885920 0.627924 11.00000 0.02294 0.01521 = 0.02757 -0.00561 -0.00967 -0.00072 F54 4 0.334037 1.187725 0.646597 11.00000 0.01554 0.03062 = 0.04446 -0.00526 -0.00514 0.00990 F56 4 0.701962 1.131017 0.733032 11.00000 0.02411 0.01973 = 0.02836 -0.00840 -0.00634 -0.00457 CL53 6 0.370682 0.995666 0.595247 11.00000 0.01735 0.03289 = 0.03315 -0.00127 -0.00915 -0.00672 CL55 6 0.483646 1.277187 0.713824 11.00000 0.04101 0.01925 = 0.05132 -0.01637 -0.00767 0.00762 MOLE 4 C61 1 0.533753 0.455288 0.980801 11.00000 0.04793 0.06453 = 0.04425 0.01331 -0.01782 -0.02606 AFIX 23 H61A 2 0.480544 0.414869 0.980293 11.00000 -1.20000 H61B 2 0.591787 0.415759 1.021859 11.00000 -1.20000 AFIX 0 C62 1 0.594891 0.477159 0.885482 11.00000 0.04105 0.08083 = 0.03709 0.01415 -0.01684 -0.02044 AFIX 23 H62A 2 0.652272 0.513455 0.886572 11.00000 -1.20000 H62B 2 0.537869 0.520243 0.845001 11.00000 -1.20000 AFIX 0 C63 1 0.657305 0.383465 0.845018 11.00000 0.06929 0.08060 = 0.04310 0.01615 -0.02871 -0.02202 AFIX 137 H63A 2 0.714506 0.340660 0.884371 11.00000 -1.50000 H63B 2 0.696128 0.402254 0.783695 11.00000 -1.50000 H63C 2 0.600641 0.348397 0.841471 11.00000 -1.50000 HKLF 4 REM 2008src0886 in P-1 REM R1 = 0.0213 for 10129 Fo > 4sig(Fo) and 0.0267 for all 11310 data REM 625 parameters refined using 0 restraints END WGHT 0.0064 2.8613 REM Highest difference peak 0.522, deepest hole -0.778, 1-sigma level 0.104 Q1 1 0.8117 0.7181 0.6790 11.00000 0.05 0.52 Q2 1 1.1171 0.6158 0.8668 11.00000 0.05 0.49 Q3 1 1.0148 0.7864 0.8197 11.00000 0.05 0.49 Q4 1 1.0316 0.6974 0.8502 11.00000 0.05 0.47 Q5 1 1.1986 0.4235 0.8996 11.00000 0.05 0.47