TITL 2008src0843 in P-1 CELL 0.71073 8.2973 13.8488 18.2558 98.021 90.671 91.166 ZERR 4.00 0.0003 0.0005 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H N O UNIT 96 92 4 24 MERG 2 OMIT -3.00 55.00 OMIT 0 -2 6 OMIT 0 1 4 TWIN 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 -1.00 2 SHEL 7 0.77 eadp c10 c110 eadp c11 c111 SADI C10 C11 C110 C111 SADI O5 C10 O5 C110 FMAP 2 PLAN 5 SIZE 0.16 0.28 0.43 ACTA BOND $H L.S. 8 TEMP -153.00 WGHT 0.200000 EXTI 0.025576 BASF 0.20669 FVAR 0.23060 0.62712 MOLE 1 C1 1 0.557648 0.792723 0.333622 11.00000 0.02305 0.04477 = 0.02706 0.01849 0.00492 0.00259 C2 1 0.690581 0.650779 0.287719 11.00000 0.02743 0.03882 = 0.02040 0.01348 0.00189 -0.00065 C3 1 0.530681 0.615491 0.314203 11.00000 0.02162 0.03909 = 0.02529 0.01636 0.00087 -0.00384 AFIX 13 H3 2 0.465985 0.575582 0.273907 11.00000 -1.20000 AFIX 0 C4 1 0.445866 0.709290 0.346858 11.00000 0.02109 0.04089 = 0.02502 0.01991 -0.00080 0.00018 AFIX 13 H4 2 0.335612 0.714358 0.325202 11.00000 -1.20000 AFIX 0 C5 1 0.442739 0.699344 0.431333 11.00000 0.01930 0.04819 = 0.03113 0.02640 -0.00148 0.00362 C6 1 0.308213 0.625119 0.441540 11.00000 0.02444 0.03729 = 0.02997 0.01857 0.00190 0.00063 AFIX 23 H6A 2 0.207706 0.639077 0.415591 11.00000 -1.20000 H6B 2 0.285609 0.624008 0.494547 11.00000 -1.20000 AFIX 0 C7 1 0.381746 0.528464 0.405864 11.00000 0.02381 0.03980 = 0.02816 0.02024 -0.00032 -0.00174 AFIX 23 H7A 2 0.318311 0.498785 0.361873 11.00000 -1.20000 H7B 2 0.388783 0.481059 0.441595 11.00000 -1.20000 AFIX 0 C8 1 0.552646 0.562877 0.383971 11.00000 0.02178 0.03376 = 0.02539 0.01630 0.00269 -0.00092 C9 1 0.443384 0.793744 0.482525 11.00000 0.02852 0.04210 = 0.02827 0.01753 0.00137 0.00403 PART 1 C10 1 0.284837 0.932910 0.519204 21.00000 0.03420 0.05135 = 0.06658 0.00620 0.00674 0.00103 AFIX 23 H10A 2 0.257597 0.977890 0.483480 21.00000 -1.20000 H10B 2 0.387828 0.955630 0.544388 21.00000 -1.20000 AFIX 0 C11 1 0.155167 0.931490 0.574149 21.00000 0.08938 0.05206 = 0.07049 0.00710 0.04414 0.00166 AFIX 137 H11A 2 0.054668 0.906808 0.548878 21.00000 -1.50000 H11B 2 0.139678 0.997771 0.599459 21.00000 -1.50000 H11C 2 0.185363 0.888952 0.610463 21.00000 -1.50000 AFIX 0 PART 0 C12 1 0.835306 0.809865 0.286114 11.00000 0.02330 0.03463 = 0.03545 0.01460 0.00195 -0.00026 C13 1 0.976482 0.812436 0.327936 11.00000 0.03020 0.04419 = 0.04347 0.02077 0.00027 0.00574 AFIX 43 H13 2 0.984513 0.775261 0.367751 11.00000 -1.20000 AFIX 0 C14 1 1.106199 0.870189 0.310800 11.00000 0.02690 0.04945 = 0.05665 0.01119 -0.00132 -0.00082 AFIX 43 H14 2 1.203003 0.873822 0.339455 11.00000 -1.20000 AFIX 0 C15 1 1.092820 0.922529 0.251351 11.00000 0.02755 0.04308 = 0.05771 0.01159 0.01355 -0.00154 AFIX 43 H15 2 1.182370 0.960248 0.238499 11.00000 -1.20000 AFIX 0 C16 1 0.951158 0.920306 0.210874 11.00000 0.04273 0.03942 = 0.04735 0.02157 0.00998 -0.00600 AFIX 43 H16 2 0.942758 0.957406 0.171030 11.00000 -1.20000 AFIX 0 C17 1 0.821457 0.864123 0.228271 11.00000 0.03448 0.04044 = 0.03477 0.01832 0.00290 -0.00414 AFIX 43 H17 2 0.723397 0.862732 0.200716 11.00000 -1.20000 AFIX 0 C18 1 0.679167 0.487053 0.379850 11.00000 0.01956 0.03524 = 0.02198 0.01488 0.00203 0.00155 C19 1 0.832852 0.509226 0.409605 11.00000 0.01878 0.03872 = 0.02498 0.01542 -0.00176 -0.00619 AFIX 43 H19 2 0.858998 0.573892 0.431848 11.00000 -1.20000 AFIX 0 C20 1 0.949313 0.437104 0.407064 11.00000 0.01905 0.04273 = 0.02823 0.01655 -0.00158 -0.00152 AFIX 43 H20 2 1.053311 0.452537 0.428331 11.00000 -1.20000 AFIX 0 C21 1 0.912926 0.344522 0.373921 11.00000 0.02380 0.04102 = 0.02323 0.01508 -0.00027 0.00702 C22 1 0.760373 0.321934 0.341517 11.00000 0.02987 0.03393 = 0.02754 0.01041 -0.00224 -0.00111 AFIX 43 H22 2 0.736095 0.257899 0.317404 11.00000 -1.20000 AFIX 0 C23 1 0.645975 0.392827 0.344765 11.00000 0.02169 0.03977 = 0.02892 0.01638 -0.00596 0.00066 AFIX 43 H23 2 0.542730 0.377242 0.322724 11.00000 -1.20000 AFIX 0 C24 1 1.145187 0.276419 0.422666 11.00000 0.03358 0.05067 = 0.05426 0.00670 -0.01785 0.01451 AFIX 137 H24A 2 1.229231 0.321396 0.409471 11.00000 -1.50000 H24B 2 1.191154 0.212132 0.424379 11.00000 -1.50000 H24C 2 1.102363 0.301412 0.471281 11.00000 -1.50000 AFIX 0 N1 3 0.698858 0.751637 0.303360 11.00000 0.02007 0.03601 = 0.03096 0.01713 0.00452 0.00002 O1 4 0.535364 0.878809 0.347411 11.00000 0.03627 0.03377 = 0.05070 0.02174 0.01228 0.00736 O2 4 0.796753 0.601464 0.258420 11.00000 0.03041 0.04332 = 0.03519 0.01693 0.01116 0.00203 O3 4 0.586389 0.645919 0.440169 11.00000 0.01858 0.03766 = 0.02713 0.01521 -0.00035 0.00251 O4 4 0.558200 0.829304 0.518400 11.00000 0.04672 0.04517 = 0.06027 -0.00273 -0.02432 0.00918 O5 4 0.300191 0.834501 0.480920 11.00000 0.02422 0.05071 = 0.05647 0.00525 0.00057 0.00581 O6 4 1.018244 0.268147 0.368600 11.00000 0.02558 0.04352 = 0.03955 0.00569 -0.00637 0.00996 PART 2 C110 1 0.289584 0.926250 0.529313 -21.00000 0.03420 0.05135 = 0.06658 0.00620 0.00674 0.00103 AFIX 23 H10C 2 0.355238 0.977184 0.509808 -21.00000 -1.20000 H10D 2 0.331045 0.919226 0.579322 -21.00000 -1.20000 AFIX 0 C111 1 0.117724 0.954433 0.533139 -21.00000 0.08938 0.05206 = 0.07049 0.00710 0.04414 0.00166 AFIX 137 H11D 2 0.073018 0.951371 0.482921 -21.00000 -1.50000 H11E 2 0.109961 1.021040 0.559070 -21.00000 -1.50000 H11F 2 0.056847 0.909474 0.559950 -21.00000 -1.50000 AFIX 0 MOLE 2 PART 0 C31 1 0.049464 0.213617 0.162000 11.00000 0.02720 0.03995 = 0.02615 0.02107 -0.00398 -0.00452 C32 1 0.188009 0.354770 0.212063 11.00000 0.02292 0.04335 = 0.02107 0.01880 -0.00244 -0.00501 C33 1 0.027559 0.390125 0.186239 11.00000 0.02109 0.03699 = 0.02271 0.01749 -0.00031 0.00381 AFIX 13 H33 2 -0.033418 0.428086 0.227140 11.00000 -1.20000 AFIX 0 C34 1 -0.062182 0.295486 0.151944 11.00000 0.02336 0.04032 = 0.02393 0.01698 0.00199 -0.00560 AFIX 13 H34 2 -0.169947 0.287370 0.174552 11.00000 -1.20000 AFIX 0 C35 1 -0.075449 0.311397 0.069123 11.00000 0.01898 0.03912 = 0.02621 0.02172 0.00186 -0.00422 C36 1 -0.207869 0.387536 0.063676 11.00000 0.02456 0.04033 = 0.02683 0.01825 -0.00369 -0.00032 AFIX 23 H36A 2 -0.240584 0.389948 0.011649 11.00000 -1.20000 H36B 2 -0.304004 0.373787 0.092456 11.00000 -1.20000 AFIX 0 C37 1 -0.121005 0.481385 0.097462 11.00000 0.02128 0.04098 = 0.02548 0.01669 -0.00309 0.00170 AFIX 23 H37A 2 -0.176490 0.512309 0.142145 11.00000 -1.20000 H37B 2 -0.113063 0.528422 0.061434 11.00000 -1.20000 AFIX 0 C38 1 0.047416 0.445520 0.117243 11.00000 0.01632 0.03693 = 0.02367 0.01980 0.00083 -0.00075 C39 1 -0.090325 0.220306 0.013752 11.00000 0.02409 0.04018 = 0.03215 0.02374 0.00310 -0.00629 C40 1 -0.276391 0.094369 -0.039962 11.00000 0.03534 0.04486 = 0.04789 0.01620 -0.00186 -0.00755 AFIX 23 H40A 2 -0.200260 0.090968 -0.081549 11.00000 -1.20000 H40B 2 -0.387058 0.096443 -0.060466 11.00000 -1.20000 AFIX 0 C41 1 -0.260842 0.006033 -0.002781 11.00000 0.05047 0.04722 = 0.06360 0.01253 -0.00316 -0.00425 AFIX 137 H41A 2 -0.151830 0.004463 0.018206 11.00000 -1.50000 H41B 2 -0.280672 -0.052414 -0.038914 11.00000 -1.50000 H41C 2 -0.339772 0.007819 0.036875 11.00000 -1.50000 AFIX 0 C42 1 0.327430 0.196989 0.209412 11.00000 0.02498 0.03016 = 0.03024 0.01373 -0.00208 -0.00226 C43 1 0.318631 0.145992 0.268905 11.00000 0.02958 0.04663 = 0.03355 0.02441 0.00057 0.00229 AFIX 43 H43 2 0.224883 0.149430 0.298455 11.00000 -1.20000 AFIX 0 C44 1 0.445626 0.090066 0.285538 11.00000 0.03505 0.04302 = 0.04108 0.01939 -0.00793 0.00206 AFIX 43 H44 2 0.440399 0.055948 0.327155 11.00000 -1.20000 AFIX 0 C45 1 0.579845 0.083554 0.242029 11.00000 0.03083 0.03828 = 0.05872 0.00849 -0.01451 0.00485 AFIX 43 H45 2 0.666840 0.044230 0.253177 11.00000 -1.20000 AFIX 0 C46 1 0.588529 0.133914 0.182290 11.00000 0.02434 0.04866 = 0.05561 0.00957 0.00321 -0.00412 AFIX 43 H46 2 0.681697 0.129102 0.152356 11.00000 -1.20000 AFIX 0 C47 1 0.463428 0.191208 0.165510 11.00000 0.03136 0.04994 = 0.04061 0.02173 0.00198 -0.01205 AFIX 43 H47 2 0.470021 0.226316 0.124462 11.00000 -1.20000 AFIX 0 C48 1 0.180752 0.520860 0.121585 11.00000 0.02046 0.03487 = 0.02140 0.01830 -0.00457 -0.00181 C49 1 0.333630 0.498143 0.093710 11.00000 0.02190 0.02804 = 0.03031 0.01417 -0.00295 0.00164 AFIX 43 H49 2 0.356797 0.432639 0.074532 11.00000 -1.20000 AFIX 0 C50 1 0.453072 0.571258 0.093825 11.00000 0.01364 0.04514 = 0.02667 0.01614 -0.00307 -0.00095 AFIX 43 H50 2 0.555659 0.555363 0.073531 11.00000 -1.20000 AFIX 0 C51 1 0.422566 0.665015 0.122931 11.00000 0.01912 0.04043 = 0.02548 0.01550 -0.00178 -0.00559 C52 1 0.273017 0.688419 0.153927 11.00000 0.02818 0.03471 = 0.03145 0.01201 0.00362 -0.00151 AFIX 43 H52 2 0.252326 0.753408 0.175392 11.00000 -1.20000 AFIX 0 C53 1 0.153826 0.615387 0.153129 11.00000 0.02402 0.04078 = 0.02786 0.01305 0.00341 -0.00277 AFIX 43 H53 2 0.052432 0.631224 0.174728 11.00000 -1.20000 AFIX 0 C54 1 0.658163 0.730414 0.072068 11.00000 0.03297 0.04886 = 0.05173 0.01329 0.01491 -0.01064 AFIX 137 H54A 2 0.737984 0.687510 0.089749 11.00000 -1.50000 H54B 2 0.708930 0.793989 0.068219 11.00000 -1.50000 H54C 2 0.616710 0.701151 0.023340 11.00000 -1.50000 AFIX 0 N31 3 0.194545 0.255509 0.192837 11.00000 0.02191 0.03859 = 0.02925 0.01801 -0.00544 -0.00385 O31 4 0.024074 0.127666 0.143870 11.00000 0.03194 0.03879 = 0.04901 0.02323 -0.01072 -0.00715 O32 4 0.297175 0.404274 0.244053 11.00000 0.03167 0.04392 = 0.03701 0.01950 -0.01289 -0.00551 O33 4 0.069866 0.364656 0.059407 11.00000 0.01897 0.03584 = 0.02424 0.01762 0.00177 -0.00236 O34 4 0.016221 0.185879 -0.024640 11.00000 0.03324 0.04855 = 0.04459 0.00822 0.01055 -0.00691 O35 4 -0.242459 0.183425 0.011943 11.00000 0.02409 0.04346 = 0.04351 0.01463 -0.00049 -0.01055 O36 4 0.528509 0.742912 0.122825 11.00000 0.02267 0.04084 = 0.04020 0.01001 0.00232 -0.00822 HKLF 4 REM 2008src0843 in P-1 REM R1 = 0.1252 for 6712 Fo > 4sig(Fo) and 0.1586 for all 9500 data REM 573 parameters refined using 2 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.780, deepest hole -0.886, 1-sigma level 0.145 Q1 1 0.2282 0.8665 0.5156 11.00000 0.05 0.78 Q2 1 0.5034 0.8839 0.5522 11.00000 0.05 0.73 Q3 1 0.0996 0.2937 0.0282 11.00000 0.05 0.70 Q4 1 0.4146 0.7210 0.4681 11.00000 0.05 0.66 Q5 1 0.3902 0.4593 0.3713 11.00000 0.05 0.64