TITL 2009src1319 in P-1 CELL 0.71073 10.1895 11.4764 17.7626 102.487 96.931 101.360 ZERR 4.00 0.0010 0.0016 0.0026 0.005 0.008 0.008 LATT 1 SFAC C H N O UNIT 108 84 4 4 MERG 2 OMIT -3.00 50.00 SHEL 7 0.84 OMIT 2 1 0 FMAP 2 PLAN 20 SIZE 0.05 0.07 0.41 TEMP -153 ACTA BOND $H L.S. 10 WGHT 0.101700 0.920900 FVAR 0.19376 MOLE 1 O1 4 1.253017 -0.351317 0.611650 11.00000 0.08208 0.07740 = 0.05231 0.03140 0.01229 0.02504 N1 3 0.903382 0.297112 0.139609 11.00000 0.05794 0.03943 = 0.04374 0.01636 0.01323 0.02165 C1 1 0.860012 0.407950 0.158043 11.00000 0.04250 0.03396 = 0.03589 0.00882 0.00445 0.01066 C2 1 0.793873 0.434758 0.220938 11.00000 0.04188 0.03465 = 0.05196 0.00837 0.00109 0.00762 AFIX 43 H2 2 0.779690 0.379213 0.253401 11.00000 -1.20000 AFIX 0 C3 1 0.747859 0.542608 0.237082 11.00000 0.05330 0.05199 = 0.04682 0.00661 -0.00579 0.01762 AFIX 43 H3 2 0.705498 0.561894 0.281514 11.00000 -1.20000 AFIX 0 C4 1 0.763936 0.621407 0.188389 11.00000 0.07185 0.05028 = 0.05928 0.00572 -0.00756 0.02813 AFIX 43 H4 2 0.728916 0.693075 0.197945 11.00000 -1.20000 AFIX 0 C5 1 0.830340 0.596295 0.126325 11.00000 0.06550 0.03865 = 0.05933 0.02151 -0.01053 0.00901 AFIX 43 H5 2 0.844201 0.652319 0.094153 11.00000 -1.20000 AFIX 0 C6 1 0.877734 0.489161 0.110013 11.00000 0.05649 0.04509 = 0.04974 0.01726 -0.00025 0.01261 AFIX 43 H6 2 0.922052 0.471498 0.066229 11.00000 -1.20000 AFIX 0 C7 1 0.904186 0.238066 0.060398 11.00000 0.05149 0.03599 = 0.04335 0.01738 0.00984 0.01412 C8 1 0.791628 0.218673 0.002070 11.00000 0.05493 0.04508 = 0.04867 0.02305 0.01280 0.01579 AFIX 43 H8 2 0.713186 0.246126 0.014934 11.00000 -1.20000 AFIX 0 C9 1 0.793660 0.159529 -0.074591 11.00000 0.05532 0.05068 = 0.03696 0.01420 0.00607 0.01659 AFIX 43 H9 2 0.717539 0.147773 -0.114281 11.00000 -1.20000 AFIX 0 C10 1 0.906254 0.118169 -0.092675 11.00000 0.05920 0.04154 = 0.03848 0.01427 0.01672 0.01710 AFIX 43 H10 2 0.907358 0.076580 -0.144929 11.00000 -1.20000 AFIX 0 C11 1 1.016341 0.136291 -0.036304 11.00000 0.04779 0.04409 = 0.04542 0.01623 0.01458 0.01423 AFIX 43 H11 2 1.093751 0.107244 -0.049485 11.00000 -1.20000 AFIX 0 C12 1 1.016394 0.196432 0.039727 11.00000 0.04337 0.04169 = 0.04666 0.01888 0.00747 0.01380 AFIX 43 H12 2 1.094384 0.209446 0.078384 11.00000 -1.20000 AFIX 0 C13 1 0.933412 0.233422 0.196783 11.00000 0.04462 0.03941 = 0.04335 0.01464 0.01082 0.01891 C14 1 0.888459 0.105158 0.177565 11.00000 0.04204 0.04021 = 0.04351 0.01627 0.00834 0.01394 AFIX 43 H14 2 0.836814 0.063427 0.127430 11.00000 -1.20000 AFIX 0 C15 1 0.919093 0.039352 0.231357 11.00000 0.04483 0.03873 = 0.05063 0.01313 0.01131 0.01096 AFIX 43 H15 2 0.888828 -0.047443 0.217033 11.00000 -1.20000 AFIX 0 C16 1 0.992328 0.096066 0.305222 11.00000 0.04455 0.04638 = 0.04025 0.01763 0.01083 0.01678 C17 1 1.033186 0.224413 0.324875 11.00000 0.04380 0.04126 = 0.04011 0.00759 0.00855 0.01437 AFIX 43 H17 2 1.081078 0.266342 0.375870 11.00000 -1.20000 AFIX 0 C18 1 1.004723 0.291018 0.270988 11.00000 0.04929 0.04088 = 0.04838 0.01278 0.00916 0.01531 AFIX 43 H18 2 1.034825 0.377826 0.285381 11.00000 -1.20000 AFIX 0 C19 1 1.034371 0.027570 0.361396 11.00000 0.03751 0.04256 = 0.04619 0.01332 0.00935 0.00963 AFIX 43 H19 2 1.069655 0.073261 0.413725 11.00000 -1.20000 AFIX 0 C20 1 1.027545 -0.092465 0.345684 11.00000 0.04454 0.04637 = 0.04536 0.01762 0.01305 0.01602 AFIX 43 H20 2 0.990275 -0.137007 0.293350 11.00000 -1.20000 AFIX 0 C21 1 1.069931 -0.164222 0.398498 11.00000 0.03951 0.03983 = 0.04732 0.01559 0.01215 0.01582 C22 1 1.049606 -0.290208 0.371298 11.00000 0.05917 0.04047 = 0.04362 0.01210 0.00531 0.01426 AFIX 43 H22 2 1.010681 -0.328043 0.318118 11.00000 -1.20000 AFIX 0 C23 1 1.084969 -0.361375 0.420175 11.00000 0.04850 0.03977 = 0.05919 0.01504 0.00643 0.01315 AFIX 43 H23 2 1.068285 -0.447687 0.400340 11.00000 -1.20000 AFIX 0 C24 1 1.144335 -0.309562 0.497621 11.00000 0.05000 0.04077 = 0.03963 0.01548 0.01034 0.01589 C25 1 1.168082 -0.183376 0.525331 11.00000 0.04717 0.05054 = 0.04564 0.01585 0.00745 0.01185 AFIX 43 H25 2 1.210435 -0.145893 0.578021 11.00000 -1.20000 AFIX 0 C26 1 1.130640 -0.111524 0.476920 11.00000 0.05760 0.03917 = 0.04227 0.01620 0.01531 0.01355 AFIX 43 H26 2 1.146260 -0.025357 0.497065 11.00000 -1.20000 AFIX 0 C27 1 1.183575 -0.387828 0.547612 11.00000 0.05651 0.05347 = 0.06567 0.02725 0.02617 0.02371 AFIX 43 H27 2 1.151731 -0.474017 0.527941 11.00000 -1.20000 AFIX 0 MOLE 2 O101 4 1.297885 0.441216 0.430853 11.00000 0.08302 0.05623 = 0.07153 0.02786 0.01283 0.02875 N101 3 1.603001 -0.294745 0.863498 11.00000 0.06241 0.03586 = 0.03838 0.01101 0.01006 0.01778 C101 1 1.644624 -0.404211 0.834066 11.00000 0.04495 0.03412 = 0.04505 0.00889 0.01575 0.00643 C102 1 1.604466 -0.465085 0.756460 11.00000 0.06853 0.04482 = 0.05076 0.01483 0.01547 0.01019 AFIX 43 H102 2 1.547429 -0.434036 0.723248 11.00000 -1.20000 AFIX 0 C103 1 1.645741 -0.570838 0.725914 11.00000 0.08920 0.04149 = 0.06146 0.00283 0.02783 0.00982 AFIX 43 H103 2 1.619298 -0.610282 0.671807 11.00000 -1.20000 AFIX 0 C104 1 1.724792 -0.618789 0.773661 11.00000 0.08272 0.03503 = 0.09156 0.01274 0.04459 0.01780 AFIX 43 H104 2 1.752773 -0.691787 0.753221 11.00000 -1.20000 AFIX 0 C105 1 1.762675 -0.559544 0.851344 11.00000 0.05626 0.04819 = 0.08078 0.02642 0.02655 0.02309 AFIX 43 H105 2 1.816205 -0.593177 0.884753 11.00000 -1.20000 AFIX 0 C106 1 1.725190 -0.452243 0.882447 11.00000 0.04731 0.03820 = 0.06224 0.01761 0.01565 0.01166 AFIX 43 H106 2 1.754173 -0.411818 0.936269 11.00000 -1.20000 AFIX 0 C107 1 1.582495 -0.258179 0.941914 11.00000 0.04390 0.04050 = 0.04486 0.01595 0.01106 0.01708 C108 1 1.529807 -0.343780 0.981410 11.00000 0.05872 0.03516 = 0.04928 0.01677 0.01724 0.01906 AFIX 43 H108 2 1.504095 -0.428360 0.955205 11.00000 -1.20000 AFIX 0 C109 1 1.514567 -0.307003 1.058221 11.00000 0.06129 0.04782 = 0.05116 0.02666 0.02374 0.02635 AFIX 43 H109 2 1.482651 -0.366680 1.085462 11.00000 -1.20000 AFIX 0 C110 1 1.545331 -0.183866 1.096097 11.00000 0.04833 0.05792 = 0.04218 0.01619 0.01192 0.02764 AFIX 43 H110 2 1.535502 -0.158371 1.149268 11.00000 -1.20000 AFIX 0 C111 1 1.590485 -0.098830 1.055352 11.00000 0.04413 0.04276 = 0.04969 0.01481 0.00166 0.01563 AFIX 43 H111 2 1.607556 -0.013926 1.080102 11.00000 -1.20000 AFIX 0 C112 1 1.611263 -0.134319 0.979803 11.00000 0.04130 0.03880 = 0.04650 0.01573 0.01058 0.01376 AFIX 43 H112 2 1.645337 -0.074281 0.953296 11.00000 -1.20000 AFIX 0 C113 1 1.582598 -0.215843 0.813361 11.00000 0.05073 0.03273 = 0.03352 0.00656 0.00801 0.00918 C114 1 1.463122 -0.173549 0.806480 11.00000 0.04754 0.04265 = 0.03786 0.00648 0.01315 0.01323 AFIX 43 H114 2 1.394869 -0.196899 0.835861 11.00000 -1.20000 AFIX 0 C115 1 1.443753 -0.098436 0.757508 11.00000 0.04135 0.04037 = 0.04034 0.00874 0.00454 0.01498 AFIX 43 H115 2 1.360767 -0.072647 0.752409 11.00000 -1.20000 AFIX 0 C116 1 1.542444 -0.059432 0.715390 11.00000 0.04760 0.03581 = 0.04194 0.00903 0.01120 0.00878 C117 1 1.661395 -0.102383 0.722999 11.00000 0.03857 0.04826 = 0.04902 0.01907 0.01132 0.01355 AFIX 43 H117 2 1.729792 -0.078334 0.693874 11.00000 -1.20000 AFIX 0 C118 1 1.682710 -0.178163 0.771150 11.00000 0.04898 0.04555 = 0.04083 0.01290 0.01017 0.01932 AFIX 43 H118 2 1.765270 -0.204739 0.775647 11.00000 -1.20000 AFIX 0 C119 1 1.528278 0.020721 0.663303 11.00000 0.04724 0.03967 = 0.03887 0.00925 0.01165 0.01054 AFIX 43 H119 2 1.601118 0.037260 0.635581 11.00000 -1.20000 AFIX 0 C120 1 1.425396 0.074156 0.649514 11.00000 0.05164 0.04142 = 0.03911 0.01183 0.01321 0.01505 AFIX 43 H120 2 1.353425 0.061440 0.678360 11.00000 -1.20000 AFIX 0 C121 1 1.413996 0.150463 0.593905 11.00000 0.04448 0.03532 = 0.04631 0.01100 0.00451 0.00830 C122 1 1.310968 0.214824 0.593709 11.00000 0.05325 0.04317 = 0.05061 0.01481 0.01673 0.01515 AFIX 43 H122 2 1.249039 0.207913 0.629304 11.00000 -1.20000 AFIX 0 C123 1 1.298017 0.288853 0.542039 11.00000 0.05736 0.04593 = 0.04781 0.01260 0.00747 0.02256 AFIX 43 H123 2 1.226698 0.331132 0.541939 11.00000 -1.20000 AFIX 0 C124 1 1.388723 0.300947 0.490892 11.00000 0.05519 0.03473 = 0.03869 0.00590 0.00126 0.00997 C125 1 1.489465 0.236292 0.490353 11.00000 0.05606 0.04255 = 0.03292 0.00929 0.01111 0.00939 AFIX 43 H125 2 1.550717 0.242968 0.454371 11.00000 -1.20000 AFIX 0 C126 1 1.502816 0.162583 0.540784 11.00000 0.04812 0.04392 = 0.04417 0.01117 0.00410 0.01137 AFIX 43 H126 2 1.573325 0.119341 0.539499 11.00000 -1.20000 AFIX 0 C127 1 1.381107 0.381412 0.436508 11.00000 0.05821 0.04669 = 0.05067 0.01378 0.00430 0.01398 AFIX 43 H127 2 1.447505 0.386107 0.403373 11.00000 -1.20000 HKLF 4 REM 2009src1319 in P-1 REM R1 = 0.1077 for 3732 Fo > 4sig(Fo) and 0.1912 for all 6734 data REM 523 parameters refined using 0 restraints END WGHT 0.0885 1.0719 REM Highest difference peak 0.258, deepest hole -0.278, 1-sigma level 0.066 Q1 1 0.7063 0.5120 0.2840 11.00000 0.05 0.26 Q2 1 1.9232 -0.3762 0.9653 11.00000 0.05 0.25 Q3 1 1.7870 -0.4380 0.7813 11.00000 0.05 0.24 Q4 1 1.2370 -0.2015 0.6928 11.00000 0.05 0.23 Q5 1 1.4422 -0.1252 0.9535 11.00000 0.05 0.23 Q6 1 0.7434 -0.0598 0.2041 11.00000 0.05 0.22 Q7 1 1.5939 -0.4644 0.9751 11.00000 0.05 0.21 Q8 1 1.0988 0.0546 0.0688 11.00000 0.05 0.21 Q9 1 1.8208 -0.3613 0.8036 11.00000 0.05 0.21 Q10 1 1.3127 -0.1983 0.7986 11.00000 0.05 0.21 Q11 1 1.8517 -0.5023 0.7698 11.00000 0.05 0.21 Q12 1 1.0171 0.0576 0.0806 11.00000 0.05 0.21 Q13 1 1.3079 -0.2831 0.7908 11.00000 0.05 0.21 Q14 1 0.7824 0.5266 0.3609 11.00000 0.05 0.21 Q15 1 1.7834 -0.4996 0.7088 11.00000 0.05 0.20 Q16 1 1.7409 -0.0074 0.6297 11.00000 0.05 0.20 Q17 1 0.7522 0.8185 0.1728 11.00000 0.05 0.20 Q18 1 1.7056 -0.0494 0.6695 11.00000 0.05 0.20 Q19 1 1.1631 0.4052 0.2571 11.00000 0.05 0.19 Q20 1 0.5970 0.5185 0.1446 11.00000 0.05 0.19