TITL 2008src0881 in P-1 CELL 0.71073 12.1958 13.3800 14.7281 94.551 95.856 94.182 ZERR 2.00 0.0001 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H O P CL AU UNIT 96 56 2 4 20 4 MERG 2 OMIT -3.00 55.00 OMIT 1 -2 3 size 0.18 0.06 0.04 SHEL 7 0.77 FMAP 2 PLAN 5 ACTA BOND $H L.S. 18 TEMP -153.00 WGHT 0.001000 3.263100 FVAR 0.17894 AU1 6 0.709362 0.475174 0.298450 11.00000 0.01475 0.01546 = 0.01919 0.00049 0.00300 -0.00001 AU2 6 0.819959 -0.006435 0.211049 11.00000 0.01543 0.01613 = 0.02228 0.00240 0.00348 -0.00221 MOLE 1 C1 1 0.599927 0.245643 0.358399 11.00000 0.01963 0.01743 = 0.01589 -0.00279 0.00246 0.00090 C2 1 0.700335 0.203014 0.374615 11.00000 0.01829 0.02011 = 0.01644 -0.00363 0.00347 0.00049 C3 1 0.719706 0.139978 0.443118 11.00000 0.02095 0.02475 = 0.02482 -0.00097 -0.00042 0.00719 AFIX 43 H3 2 0.789123 0.112478 0.453158 11.00000 -1.20000 AFIX 0 C4 1 0.636295 0.117500 0.496945 11.00000 0.03945 0.02355 = 0.01498 0.00459 0.00160 0.00490 AFIX 43 H4 2 0.648825 0.074881 0.544925 11.00000 -1.20000 AFIX 0 C5 1 0.534614 0.156584 0.481522 11.00000 0.03153 0.02381 = 0.02412 0.00392 0.01128 -0.00025 AFIX 43 H5 2 0.477394 0.139808 0.518201 11.00000 -1.20000 AFIX 0 C6 1 0.516255 0.220192 0.412573 11.00000 0.02095 0.01957 = 0.02319 0.00279 0.00799 0.00462 AFIX 43 H6 2 0.446307 0.246635 0.402112 11.00000 -1.20000 AFIX 0 C7 1 0.970053 0.224563 0.302074 11.00000 0.01702 0.01549 = 0.01713 0.00211 0.00258 -0.00002 C8 1 0.884439 0.257553 0.349985 11.00000 0.01501 0.01759 = 0.01831 0.00670 -0.00087 0.00121 C9 1 0.903721 0.328197 0.424888 11.00000 0.02515 0.02268 = 0.01572 0.00298 0.00243 0.00642 AFIX 43 H9 2 0.844009 0.349529 0.456204 11.00000 -1.20000 AFIX 0 C10 1 1.011634 0.367734 0.453917 11.00000 0.03328 0.01552 = 0.01776 0.00341 -0.00340 0.00280 AFIX 43 H10 2 1.026210 0.415325 0.505945 11.00000 -1.20000 AFIX 0 C11 1 1.097258 0.337303 0.406585 11.00000 0.02288 0.02712 = 0.02100 0.00538 -0.00148 -0.00818 AFIX 43 H11 2 1.170553 0.365584 0.425403 11.00000 -1.20000 AFIX 0 C12 1 1.077724 0.266511 0.332488 11.00000 0.01740 0.02198 = 0.02412 0.00257 0.00516 -0.00191 AFIX 43 H12 2 1.137912 0.245738 0.301490 11.00000 -1.20000 AFIX 0 C13 1 0.451240 0.379518 0.273209 11.00000 0.01608 0.01481 = 0.03433 0.01087 0.00596 -0.00040 C14 1 0.434040 0.449062 0.344796 11.00000 0.02161 0.02626 = 0.03924 0.00756 0.01288 0.00443 AFIX 43 H14 2 0.489775 0.464794 0.394873 11.00000 -1.20000 AFIX 0 C15 1 0.336023 0.495398 0.343303 11.00000 0.03027 0.02549 = 0.06234 0.01038 0.02600 0.00752 AFIX 43 H15 2 0.324716 0.542777 0.392320 11.00000 -1.20000 AFIX 0 C16 1 0.255044 0.472933 0.270984 11.00000 0.02104 0.04067 = 0.07415 0.03096 0.01834 0.01160 AFIX 43 H16 2 0.188434 0.505679 0.269847 11.00000 -1.20000 AFIX 0 C17 1 0.269993 0.402676 0.199579 11.00000 0.01472 0.04286 = 0.06845 0.02367 0.00709 0.00059 AFIX 43 H17 2 0.213547 0.386880 0.150051 11.00000 -1.20000 AFIX 0 C18 1 0.368172 0.355539 0.201008 11.00000 0.01669 0.02773 = 0.04046 0.00890 0.00316 -0.00073 AFIX 43 H18 2 0.378491 0.306949 0.152651 11.00000 -1.20000 AFIX 0 C19 1 0.589315 0.260431 0.163425 11.00000 0.01337 0.01810 = 0.02008 0.00122 0.00118 0.00150 C20 1 0.573663 0.156216 0.157248 11.00000 0.02639 0.02034 = 0.01904 0.00062 -0.00034 -0.00408 AFIX 43 H20 2 0.559728 0.122872 0.210002 11.00000 -1.20000 AFIX 0 C21 1 0.578260 0.100892 0.074849 11.00000 0.03345 0.01660 = 0.02920 -0.00278 -0.00430 -0.00288 AFIX 43 H21 2 0.569085 0.029512 0.071108 11.00000 -1.20000 AFIX 0 C22 1 0.596336 0.149790 -0.002650 11.00000 0.02622 0.03248 = 0.02205 -0.00527 -0.00117 0.00452 AFIX 43 H22 2 0.597888 0.111657 -0.059666 11.00000 -1.20000 AFIX 0 C23 1 0.612091 0.253549 0.002541 11.00000 0.01858 0.03250 = 0.01870 0.00652 0.00087 0.00408 AFIX 43 H23 2 0.624866 0.286556 -0.050638 11.00000 -1.20000 AFIX 0 C24 1 0.609186 0.309218 0.085549 11.00000 0.02309 0.01720 = 0.02300 0.00316 0.00239 0.00264 AFIX 43 H24 2 0.620691 0.380493 0.089531 11.00000 -1.20000 AFIX 0 C25 1 1.079850 0.092068 0.188537 11.00000 0.01700 0.01553 = 0.02862 -0.00384 0.00334 0.00049 C26 1 1.124082 0.025978 0.248705 11.00000 0.02748 0.03152 = 0.04077 0.00447 0.01415 0.00724 AFIX 43 H26 2 1.080396 -0.000982 0.292194 11.00000 -1.20000 AFIX 0 C27 1 1.231753 -0.000382 0.245076 11.00000 0.03154 0.03140 = 0.05022 0.00094 0.00330 0.01115 AFIX 43 H27 2 1.261775 -0.044691 0.286570 11.00000 -1.20000 AFIX 0 C28 1 1.294954 0.037469 0.181616 11.00000 0.01909 0.02637 = 0.04998 -0.01476 0.00104 0.00511 AFIX 43 H28 2 1.369094 0.020513 0.180191 11.00000 -1.20000 AFIX 0 C29 1 1.250513 0.100378 0.119703 11.00000 0.02303 0.03695 = 0.03598 -0.00645 0.01370 -0.00179 AFIX 43 H29 2 1.293291 0.124427 0.074356 11.00000 -1.20000 AFIX 0 C30 1 1.143186 0.128407 0.123864 11.00000 0.02212 0.02835 = 0.02874 0.00103 0.00930 -0.00072 AFIX 43 H30 2 1.113488 0.172616 0.082124 11.00000 -1.20000 AFIX 0 C31 1 0.908585 0.202070 0.106897 11.00000 0.01492 0.02126 = 0.01973 -0.00105 0.00527 0.00167 C32 1 0.883117 0.150488 0.019982 11.00000 0.02050 0.02038 = 0.02641 -0.00524 0.00302 -0.00536 AFIX 43 H32 2 0.875165 0.079039 0.013643 11.00000 -1.20000 AFIX 0 C33 1 0.869569 0.203434 -0.056469 11.00000 0.02186 0.04540 = 0.01857 -0.00344 0.00376 -0.00181 AFIX 43 H33 2 0.853909 0.167883 -0.115359 11.00000 -1.20000 AFIX 0 C34 1 0.878399 0.307127 -0.048746 11.00000 0.03102 0.03773 = 0.02067 0.00945 0.00313 0.00320 AFIX 43 H34 2 0.869703 0.342797 -0.101936 11.00000 -1.20000 AFIX 0 C35 1 0.900020 0.358771 0.037074 11.00000 0.04725 0.02098 = 0.02999 0.00869 0.00557 0.00515 AFIX 43 H35 2 0.904642 0.430216 0.042966 11.00000 -1.20000 AFIX 0 C36 1 0.914954 0.306897 0.114403 11.00000 0.03421 0.02245 = 0.01786 -0.00291 0.00037 0.00363 AFIX 43 H36 2 0.929670 0.343006 0.173104 11.00000 -1.20000 AFIX 0 O1 3 0.777835 0.222255 0.313477 11.00000 0.01434 0.03020 = 0.01607 -0.00045 0.00362 0.00458 P1 4 0.588378 0.335218 0.271562 11.00000 0.01369 0.01502 = 0.02119 0.00210 0.00345 0.00065 P2 4 0.941772 0.130562 0.204362 11.00000 0.01404 0.01481 = 0.02189 -0.00008 0.00455 -0.00107 MOLE 2 C41 1 0.803174 0.610759 0.331068 11.00000 0.01969 0.01217 = 0.01662 0.00079 -0.00280 -0.00156 C42 1 0.762627 0.687488 0.384532 11.00000 0.01854 0.01803 = 0.01737 0.00357 0.00400 0.00382 C43 1 0.823774 0.778222 0.414054 11.00000 0.02913 0.01610 = 0.01569 -0.00092 0.00108 0.00724 C44 1 0.930136 0.794760 0.388847 11.00000 0.02348 0.01705 = 0.01497 -0.00015 -0.00320 -0.00341 C45 1 0.972934 0.720363 0.334346 11.00000 0.01697 0.02107 = 0.01856 0.00357 0.00125 -0.00312 C46 1 0.908440 0.631808 0.305656 11.00000 0.01941 0.01608 = 0.01657 -0.00125 0.00155 0.00278 CL42 5 0.631744 0.667807 0.420916 11.00000 0.02131 0.02718 = 0.03031 -0.00248 0.00881 0.00323 CL43 5 0.771424 0.869611 0.483538 11.00000 0.03227 0.02332 = 0.03652 -0.00770 0.00564 0.00814 CL44 5 1.008680 0.903508 0.430176 11.00000 0.03461 0.01910 = 0.03125 -0.00408 0.00173 -0.00612 CL45 5 1.106899 0.739471 0.306863 11.00000 0.02166 0.03042 = 0.03308 -0.00352 0.00777 -0.00752 CL46 5 0.963543 0.540168 0.237217 11.00000 0.02061 0.02388 = 0.03562 -0.00847 0.00842 -0.00045 MOLE 3 C51 1 0.717113 -0.137691 0.198135 11.00000 0.01672 0.01783 = 0.01627 0.00374 -0.00222 -0.00398 C52 1 0.613901 -0.149272 0.231510 11.00000 0.01980 0.01749 = 0.01823 0.00737 -0.00027 0.00284 C53 1 0.543334 -0.236869 0.214961 11.00000 0.01853 0.01937 = 0.02281 0.00789 0.00144 0.00101 C54 1 0.575868 -0.318580 0.162831 11.00000 0.02064 0.01634 = 0.02533 0.00674 0.00013 -0.00160 C55 1 0.677859 -0.311362 0.128233 11.00000 0.02603 0.01682 = 0.01981 0.00624 0.00263 0.00413 C56 1 0.746021 -0.222666 0.147302 11.00000 0.01938 0.01986 = 0.01937 0.00779 0.00392 -0.00045 CL52 5 0.571538 -0.049348 0.299732 11.00000 0.02592 0.01934 = 0.02849 0.00199 0.00822 0.00137 CL53 5 0.415740 -0.245218 0.256854 11.00000 0.01799 0.02663 = 0.03496 0.00572 0.00669 -0.00231 CL54 5 0.490968 -0.428549 0.141643 11.00000 0.02667 0.01575 = 0.04091 0.00515 0.00149 -0.00476 CL55 5 0.717124 -0.412094 0.061457 11.00000 0.03608 0.02018 = 0.04029 -0.00302 0.01162 0.00170 CL56 5 0.874910 -0.217742 0.105654 11.00000 0.02239 0.02651 = 0.03337 0.00529 0.01231 0.00079 HKLF 4 REM 2008src0881 in P-1 REM R1 = 0.0277 for 9327 Fo > 4sig(Fo) and 0.0363 for all 10872 data REM 568 parameters refined using 0 restraints END WGHT 0.0000 3.2716 REM Highest difference peak 0.882, deepest hole -1.045, 1-sigma level 0.132 Q1 1 0.7607 0.0575 0.1915 11.00000 0.05 0.88 Q2 1 0.7589 -0.0958 0.2100 11.00000 0.05 0.83 Q3 1 0.6461 0.5370 0.2799 11.00000 0.05 0.79 Q4 1 0.5979 -0.0513 0.3841 11.00000 0.05 0.69 Q5 1 0.6804 0.4802 0.2210 11.00000 0.05 0.62