+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2009src1247 started at 12:46:00 on 13-Jan-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2009src1247 in P4(1)2(1)2 CELL 0.71073 15.2959 15.2959 43.2172 90.000 90.000 90.000 ZERR 8.00 0.0006 0.0006 0.0020 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 - Y, 1/2 + X, 1/4 + Z SYMM 1/2 + Y, 1/2 - X, 3/4 + Z SYMM 1/2 - X, 1/2 + Y, 1/4 - Z SYMM 1/2 + X, 1/2 - Y, 3/4 - Z SYMM Y, X, - Z SYMM - Y, - X, 1/2 - Z SFAC C H N O P HO UNIT 288 648 24 96 24 8 V = 10111.29 F(000) = 4208.0 Mu = 1.71 mm-1 Cell Wt = 8047.02 Rho = 1.322 MERG 2 OMIT -3.00 55.00 TWIN BASF 0.09835 simu 0.02 SHEL 7 0.77 FMAP 2 PLAN 5 SIZE 0.12 0.15 0.22 ACTA BOND $H WGHT 0.06990 17.52330 L.S. 18 TEMP -153.00 FVAR 0.17684 0.40463 0.61355 HO1 6 0.533518 0.008462 0.098364 11.00000 0.07721 0.03983 = 0.02627 0.00056 -0.00842 -0.00850 MOLE 1 C1 1 0.453090 0.060723 0.007987 11.00000 0.08578 0.06513 = 0.03646 -0.00184 -0.00586 0.00585 AFIX 23 H1A 2 0.398702 0.037567 0.017316 11.00000 -1.20000 H1B 2 0.468945 0.113993 0.019725 11.00000 -1.20000 AFIX 0 C2 1 0.431197 0.089252 -0.025423 11.00000 0.08899 0.07983 = 0.03613 0.00819 -0.01492 0.01299 AFIX 13 H2 2 0.439987 0.038287 -0.039578 11.00000 -1.20000 AFIX 0 C3 1 0.339250 0.116885 -0.027112 11.00000 0.10386 0.08680 = 0.07024 0.01694 -0.02063 -0.01056 AFIX 33 H3A 2 0.331546 0.171246 -0.015425 11.00000 -1.50000 H3B 2 0.301903 0.071229 -0.018260 11.00000 -1.50000 H3C 2 0.323018 0.126598 -0.048777 11.00000 -1.50000 AFIX 0 C4 1 0.489059 0.164110 -0.036157 11.00000 0.11254 0.09554 = 0.05228 0.02735 -0.00557 -0.00915 AFIX 33 H4A 2 0.465318 0.188887 -0.055306 11.00000 -1.50000 H4B 2 0.548339 0.142294 -0.039948 11.00000 -1.50000 H4C 2 0.490831 0.209421 -0.020137 11.00000 -1.50000 AFIX 0 C5 1 0.511557 -0.114111 -0.008979 11.00000 0.07037 0.06403 = 0.03351 -0.01170 -0.00899 0.00438 AFIX 23 H5A 2 0.527324 -0.100891 -0.030698 11.00000 -1.20000 H5B 2 0.549220 -0.163024 -0.002097 11.00000 -1.20000 AFIX 0 C6 1 0.417167 -0.145242 -0.008399 11.00000 0.06874 0.06123 = 0.04584 -0.01119 -0.01226 -0.00022 AFIX 13 H6 2 0.379254 -0.093964 -0.013496 11.00000 -1.20000 AFIX 0 C7 1 0.402920 -0.213295 -0.033142 11.00000 0.07224 0.08571 = 0.06702 -0.03162 -0.01273 -0.01062 AFIX 33 H7A 2 0.439632 -0.264383 -0.028849 11.00000 -1.50000 H7B 2 0.418556 -0.188837 -0.053357 11.00000 -1.50000 H7C 2 0.341315 -0.230887 -0.033298 11.00000 -1.50000 AFIX 0 C8 1 0.390401 -0.177709 0.022262 11.00000 0.08568 0.09921 = 0.06259 -0.00388 -0.00858 -0.03159 AFIX 33 H8A 2 0.329251 -0.196693 0.021460 11.00000 -1.50000 H8B 2 0.396624 -0.130835 0.037563 11.00000 -1.50000 H8C 2 0.427523 -0.227198 0.028160 11.00000 -1.50000 AFIX 0 C9 1 0.637317 0.028701 -0.000253 11.00000 0.06974 0.07620 = 0.04335 -0.00367 -0.00355 -0.00727 AFIX 23 H9A 2 0.637674 0.022215 -0.023045 11.00000 -1.20000 H9B 2 0.636939 0.092073 0.004400 11.00000 -1.20000 AFIX 0 C10 1 0.721619 -0.010483 0.012524 11.00000 0.06117 0.14617 = 0.07601 -0.01446 -0.00219 -0.01402 AFIX 13 H10 2 0.720109 -0.008627 0.035647 11.00000 -1.20000 AFIX 0 C11 1 0.796677 0.048098 0.000720 11.00000 0.08464 0.18402 = 0.17358 0.00466 -0.01920 -0.02072 AFIX 33 H11A 2 0.850529 0.033915 0.011933 11.00000 -1.50000 H11B 2 0.781713 0.109622 0.004185 11.00000 -1.50000 H11C 2 0.805456 0.037962 -0.021454 11.00000 -1.50000 AFIX 0 C12 1 0.734795 -0.094717 0.002996 11.00000 0.05597 0.26308 = 0.08666 -0.09256 -0.01453 0.04945 AFIX 33 H12A 2 0.678931 -0.126086 0.002954 11.00000 -1.50000 H12B 2 0.775533 -0.123796 0.017152 11.00000 -1.50000 H12C 2 0.759364 -0.094631 -0.017947 11.00000 -1.50000 AFIX 0 O1 4 0.544897 -0.041289 0.048558 11.00000 0.06792 0.04641 = 0.03203 -0.00496 -0.00808 -0.00328 P1 5 0.537641 -0.018626 0.014503 11.00000 0.06485 0.05870 = 0.02758 -0.00539 -0.00788 -0.00041 MOLE 2 PART 1 same C1 > P1 C13 1 0.600468 -0.259671 0.076328 21.00000 0.07615 0.06721 = 0.06230 -0.00243 -0.00441 -0.00237 AFIX 23 H13A 2 0.536399 -0.250991 0.077390 21.00000 -1.20000 H13B 2 0.620153 -0.236599 0.056091 21.00000 -1.20000 AFIX 0 C14 1 0.617916 -0.358002 0.076600 21.00000 0.08379 0.08496 = 0.07102 -0.02447 -0.01186 0.00811 AFIX 13 H14 2 0.606018 -0.377893 0.098236 21.00000 -1.20000 AFIX 0 C15 1 0.562236 -0.410149 0.056937 21.00000 0.11255 0.07810 = 0.08274 -0.01191 -0.00737 -0.00340 AFIX 33 H15A 2 0.570639 -0.472203 0.061732 21.00000 -1.50000 H15B 2 0.577254 -0.399461 0.035220 21.00000 -1.50000 H15C 2 0.501014 -0.394184 0.060511 21.00000 -1.50000 AFIX 0 C16 1 0.708436 -0.384995 0.069689 21.00000 0.09100 0.09757 = 0.17221 -0.05913 -0.00573 0.02749 AFIX 33 H16A 2 0.707926 -0.442319 0.059563 21.00000 -1.50000 H16B 2 0.741870 -0.388639 0.088989 21.00000 -1.50000 H16C 2 0.735637 -0.341955 0.055924 21.00000 -1.50000 AFIX 0 C17 1 0.760260 -0.171098 0.093958 21.00000 0.06607 0.08657 = 0.06374 -0.03284 -0.00506 -0.00562 AFIX 23 H17A 2 0.790553 -0.228245 0.093125 21.00000 -1.20000 H17B 2 0.756212 -0.149809 0.072373 21.00000 -1.20000 AFIX 0 C18 1 0.819458 -0.110123 0.110556 21.00000 0.06847 0.11739 = 0.10019 -0.03391 -0.02463 -0.03537 AFIX 13 H18 2 0.860651 -0.151283 0.121074 21.00000 -1.20000 AFIX 0 C19 1 0.879946 -0.058764 0.090139 21.00000 0.10394 0.14319 = 0.15720 -0.02123 -0.05665 -0.05932 AFIX 33 H19A 2 0.845697 -0.019428 0.076969 21.00000 -1.50000 H19B 2 0.913662 -0.098971 0.077127 21.00000 -1.50000 H19C 2 0.919983 -0.024351 0.102986 21.00000 -1.50000 AFIX 0 C20 1 0.788033 -0.060087 0.135557 21.00000 0.14148 0.14699 = 0.18353 -0.04510 -0.09931 -0.03631 AFIX 33 H20A 2 0.836836 -0.044373 0.149156 21.00000 -1.50000 H20B 2 0.745060 -0.094312 0.147225 21.00000 -1.50000 H20C 2 0.760341 -0.006766 0.127684 21.00000 -1.50000 AFIX 0 C21 1 0.649741 -0.252221 0.142584 21.00000 0.04470 0.05274 = 0.05894 0.00931 0.00437 0.00249 AFIX 23 H21A 2 0.656509 -0.315084 0.137687 21.00000 -1.20000 H21B 2 0.702088 -0.234356 0.154480 21.00000 -1.20000 AFIX 0 C22 1 0.568032 -0.242263 0.164368 21.00000 0.04759 0.05742 = 0.04768 0.04391 -0.01730 -0.01939 AFIX 13 H22 2 0.519853 -0.273388 0.153265 21.00000 -1.20000 AFIX 0 C23 1 0.588023 -0.299729 0.192183 21.00000 0.04329 0.13307 = 0.02753 0.01794 -0.00297 -0.00466 AFIX 33 H23A 2 0.632528 -0.271432 0.205059 21.00000 -1.50000 H23B 2 0.609807 -0.356539 0.185079 21.00000 -1.50000 H23C 2 0.534620 -0.308260 0.204342 21.00000 -1.50000 AFIX 0 C24 1 0.533054 -0.169174 0.173553 21.00000 0.17669 0.31281 = 0.14225 0.05002 -0.01565 -0.09633 AFIX 33 H24A 2 0.557366 -0.120610 0.161522 21.00000 -1.50000 H24B 2 0.545843 -0.160256 0.195547 21.00000 -1.50000 H24C 2 0.469613 -0.171617 0.170505 21.00000 -1.50000 AFIX 0 O2 4 0.599850 -0.109460 0.109473 21.00000 0.03160 0.03434 = 0.06290 -0.01320 -0.01980 0.00314 P2 5 0.650285 -0.192673 0.106540 21.00000 0.04445 0.04206 = 0.04857 -0.00104 -0.00398 0.00324 PART 2 same C1 > P1 C113 1 0.604022 -0.247632 0.069491 -21.00000 0.06578 0.05331 = 0.04947 -0.01982 -0.01763 -0.02323 AFIX 23 H11D 2 0.541429 -0.237714 0.074144 -21.00000 -1.20000 H11E 2 0.617222 -0.215620 0.050138 -21.00000 -1.20000 AFIX 0 C114 1 0.616043 -0.345970 0.062908 -21.00000 0.08443 0.07505 = 0.04916 -0.02010 -0.00109 0.01405 AFIX 13 H114 2 0.614038 -0.381302 0.082364 -21.00000 -1.20000 AFIX 0 C115 1 0.549335 -0.375493 0.040291 -21.00000 0.08549 0.06808 = 0.09965 -0.06063 -0.00370 -0.01120 AFIX 33 H11F 2 0.562076 -0.350119 0.019963 -21.00000 -1.50000 H11G 2 0.491307 -0.356449 0.047145 -21.00000 -1.50000 H11H 2 0.550551 -0.439417 0.038823 -21.00000 -1.50000 AFIX 0 C116 1 0.698505 -0.360748 0.045557 -21.00000 0.08852 0.15476 = 0.17637 -0.10671 0.01421 -0.02436 AFIX 33 H11I 2 0.716837 -0.421745 0.048013 -21.00000 -1.50000 H11J 2 0.744148 -0.322003 0.053631 -21.00000 -1.50000 H11K 2 0.688959 -0.348249 0.023575 -21.00000 -1.50000 AFIX 0 C117 1 0.778948 -0.186548 0.088537 -21.00000 0.06771 0.10032 = 0.09680 -0.04332 0.01793 -0.02960 AFIX 23 H11L 2 0.802641 -0.246447 0.086305 -21.00000 -1.20000 H11M 2 0.778318 -0.160463 0.067573 -21.00000 -1.20000 AFIX 0 C118 1 0.842499 -0.136717 0.106852 -21.00000 0.07049 0.13130 = 0.09984 -0.05500 0.00114 -0.00722 AFIX 13 H118 2 0.822345 -0.078612 0.099004 -21.00000 -1.20000 AFIX 0 C119 1 0.930401 -0.128831 0.093361 -21.00000 0.04159 0.06208 = 0.09852 -0.01762 -0.01569 -0.01240 AFIX 33 H11N 2 0.961871 -0.080921 0.103491 -21.00000 -1.50000 H11O 2 0.925472 -0.116689 0.071164 -21.00000 -1.50000 H11P 2 0.962442 -0.183629 0.096437 -21.00000 -1.50000 AFIX 0 C120 1 0.838510 -0.112200 0.137976 -21.00000 0.07172 0.23204 = 0.09839 -0.07484 0.04992 -0.09587 AFIX 33 H12D 2 0.793185 -0.146406 0.148478 -21.00000 -1.50000 H12E 2 0.824371 -0.049849 0.139451 -21.00000 -1.50000 H12F 2 0.895177 -0.123154 0.147821 -21.00000 -1.50000 AFIX 0 C121 1 0.665937 -0.268839 0.133573 -21.00000 0.03669 0.04130 = 0.06400 -0.00882 -0.01012 0.00439 AFIX 23 H12G 2 0.695130 -0.324147 0.127673 -21.00000 -1.20000 H12H 2 0.701829 -0.241512 0.150000 -21.00000 -1.20000 AFIX 0 C122 1 0.577773 -0.291584 0.147432 -21.00000 0.04617 0.07789 = 0.06679 0.01436 0.01054 0.00242 AFIX 13 H122 2 0.582923 -0.259521 0.167514 -21.00000 -1.20000 AFIX 0 C123 1 0.581285 -0.384257 0.159401 -21.00000 0.09141 0.06094 = 0.18908 -0.00786 0.04456 0.00701 AFIX 33 H12I 2 0.601551 -0.384058 0.180913 -21.00000 -1.50000 H12J 2 0.621766 -0.418571 0.146695 -21.00000 -1.50000 H12K 2 0.522816 -0.410290 0.158363 -21.00000 -1.50000 AFIX 0 C124 1 0.491601 -0.285869 0.143362 -21.00000 0.09340 0.11507 = 0.10754 0.02946 -0.02120 -0.02461 AFIX 33 H12L 2 0.468231 -0.343520 0.137935 -21.00000 -1.50000 H12M 2 0.479061 -0.244479 0.126632 -21.00000 -1.50000 H12N 2 0.464140 -0.265405 0.162527 -21.00000 -1.50000 AFIX 0 O102 4 0.630750 -0.109290 0.107634 -21.00000 0.03902 0.04541 = 0.04673 0.00416 -0.01256 0.00826 P102 5 0.667545 -0.197425 0.100403 -21.00000 0.04626 0.05596 = 0.05568 -0.01786 0.00068 -0.00004 MOLE 3 PART 1 same C1 > P1 C25 1 0.245149 0.125935 0.070105 31.00000 0.08762 0.07061 = 0.05775 -0.00634 -0.00707 0.02088 AFIX 23 H25A 2 0.206878 0.175262 0.076145 31.00000 -1.20000 H25B 2 0.264825 0.137574 0.048674 31.00000 -1.20000 AFIX 0 C26 1 0.188641 0.044756 0.069125 31.00000 0.14290 0.11822 = 0.11578 -0.04606 -0.04953 -0.01836 AFIX 13 H26 2 0.154524 0.046570 0.088852 31.00000 -1.20000 AFIX 0 C27 1 0.226968 -0.039617 0.068728 31.00000 0.13263 0.17724 = 0.20746 0.00231 -0.10723 0.00778 AFIX 33 H27A 2 0.289802 -0.034381 0.064702 31.00000 -1.50000 H27B 2 0.199776 -0.074815 0.052407 31.00000 -1.50000 H27C 2 0.217823 -0.067982 0.088801 31.00000 -1.50000 AFIX 0 C28 1 0.120523 0.046244 0.044105 31.00000 0.22538 0.19690 = 0.10281 -0.07243 -0.02521 -0.04691 AFIX 33 H28A 2 0.147481 0.064261 0.024547 31.00000 -1.50000 H28B 2 0.074310 0.087734 0.049677 31.00000 -1.50000 H28C 2 0.095327 -0.012290 0.041764 31.00000 -1.50000 AFIX 0 C29 1 0.309204 0.112378 0.134725 31.00000 0.06392 0.09090 = 0.06732 0.00718 0.00423 0.02840 AFIX 23 H29A 2 0.281329 0.054087 0.136060 31.00000 -1.20000 H29B 2 0.363180 0.110113 0.147341 31.00000 -1.20000 AFIX 0 C30 1 0.248832 0.177217 0.149257 31.00000 0.11047 0.09323 = 0.04986 0.00619 0.03680 0.00483 AFIX 13 H30 2 0.227206 0.215317 0.132082 31.00000 -1.20000 AFIX 0 C31 1 0.170312 0.135854 0.163061 31.00000 0.10585 0.11246 = 0.09723 -0.03047 0.05021 0.03120 AFIX 33 H31A 2 0.187916 0.098767 0.180471 31.00000 -1.50000 H31B 2 0.140817 0.100091 0.147408 31.00000 -1.50000 H31C 2 0.130309 0.181366 0.170428 31.00000 -1.50000 AFIX 0 C32 1 0.292480 0.234982 0.171096 31.00000 0.13536 0.08184 = 0.18548 -0.06343 0.01340 0.02367 AFIX 33 H32A 2 0.249891 0.276022 0.179815 31.00000 -1.50000 H32B 2 0.338574 0.267627 0.160393 31.00000 -1.50000 H32C 2 0.318374 0.200202 0.187790 31.00000 -1.50000 AFIX 0 C33 1 0.384790 0.239623 0.093148 31.00000 0.10398 0.06980 = 0.09765 -0.00934 -0.01922 0.04246 AFIX 23 H33A 2 0.337210 0.279232 0.099830 31.00000 -1.20000 H33B 2 0.430517 0.242763 0.109322 31.00000 -1.20000 AFIX 0 C34 1 0.423745 0.279549 0.064394 31.00000 0.11315 0.08877 = 0.10127 0.00044 -0.02878 0.03209 AFIX 13 H34 2 0.443487 0.227774 0.052114 31.00000 -1.20000 AFIX 0 C35 1 0.351700 0.319263 0.044575 31.00000 0.13499 0.09010 = 0.11380 -0.00368 -0.01794 0.05255 AFIX 33 H35A 2 0.377858 0.355478 0.028321 31.00000 -1.50000 H35B 2 0.313652 0.355479 0.057558 31.00000 -1.50000 H35C 2 0.317205 0.272398 0.035086 31.00000 -1.50000 AFIX 0 C36 1 0.494960 0.332788 0.064613 31.00000 0.15844 0.12531 = 0.20436 -0.00961 -0.00104 0.01888 AFIX 33 H36A 2 0.491793 0.372108 0.082481 31.00000 -1.50000 H36B 2 0.496260 0.367344 0.045524 31.00000 -1.50000 H36C 2 0.548142 0.297272 0.065992 31.00000 -1.50000 AFIX 0 O3 4 0.409540 0.065682 0.084372 31.00000 0.07678 0.04955 = 0.04540 -0.00490 -0.00881 0.00513 P3 5 0.340926 0.130480 0.094631 31.00000 0.07711 0.05925 = 0.05267 -0.00715 -0.01740 0.02057 PART 2 same C1 > P1 C125 1 0.233795 0.124836 0.060357 -31.00000 0.10106 0.08849 = 0.05522 -0.03539 -0.01995 -0.00716 AFIX 23 H12O 2 0.192323 0.173703 0.063546 -31.00000 -1.20000 H12P 2 0.266258 0.137234 0.041031 -31.00000 -1.20000 AFIX 0 C126 1 0.180236 0.041768 0.055180 -31.00000 0.14889 0.11198 = 0.06388 -0.05961 -0.02650 -0.03103 AFIX 13 H126 2 0.146769 0.029384 0.074568 -31.00000 -1.20000 AFIX 0 C127 1 0.230510 -0.035267 0.047545 -31.00000 0.07106 0.12320 = 0.06596 0.01330 -0.02042 -0.00965 AFIX 33 H12Q 2 0.194506 -0.087487 0.050743 -31.00000 -1.50000 H12R 2 0.282262 -0.038230 0.060872 -31.00000 -1.50000 H12S 2 0.248853 -0.032321 0.025843 -31.00000 -1.50000 AFIX 0 C128 1 0.115667 0.052748 0.029264 -31.00000 0.22475 0.19616 = 0.02028 -0.01738 0.04764 -0.03237 AFIX 33 H12T 2 0.141789 0.032191 0.009879 -31.00000 -1.50000 H12U 2 0.100121 0.114644 0.027260 -31.00000 -1.50000 H12V 2 0.062981 0.018569 0.033753 -31.00000 -1.50000 AFIX 0 C129 1 0.255919 0.074752 0.124522 -31.00000 0.08233 0.07891 = 0.07983 0.01074 0.01669 0.01416 AFIX 23 H12W 2 0.241260 0.014037 0.118515 -31.00000 -1.20000 H12$ 2 0.298172 0.071289 0.141831 -31.00000 -1.20000 AFIX 0 C130 1 0.173563 0.117565 0.136535 -31.00000 0.09085 0.09223 = 0.05026 0.03042 0.02143 0.00466 AFIX 13 H130 2 0.147567 0.151540 0.119037 -31.00000 -1.20000 AFIX 0 C131 1 0.108298 0.049278 0.145673 -31.00000 0.06807 0.11924 = 0.06793 0.04292 -0.00180 0.00591 AFIX 33 H13C 2 0.129174 0.018402 0.164117 -31.00000 -1.50000 H13D 2 0.100931 0.007530 0.128670 -31.00000 -1.50000 H13E 2 0.052086 0.077222 0.150209 -31.00000 -1.50000 AFIX 0 C132 1 0.191986 0.178608 0.161022 -31.00000 0.11146 0.08584 = 0.06472 0.03800 0.00456 -0.01848 AFIX 33 H13F 2 0.147799 0.225001 0.160978 -31.00000 -1.50000 H13G 2 0.249967 0.204314 0.157809 -31.00000 -1.50000 H13H 2 0.190739 0.148077 0.180953 -31.00000 -1.50000 AFIX 0 C133 1 0.333297 0.236395 0.103134 -31.00000 0.07883 0.06759 = 0.10646 -0.01840 0.00058 0.04957 AFIX 23 H13I 2 0.276552 0.267403 0.104115 -31.00000 -1.20000 H13J 2 0.356489 0.234317 0.124507 -31.00000 -1.20000 AFIX 0 C134 1 0.395774 0.293659 0.084093 -31.00000 0.07734 0.06948 = 0.09409 0.00626 0.00733 0.02211 AFIX 13 H134 2 0.455414 0.268502 0.087346 -31.00000 -1.20000 AFIX 0 C135 1 0.374709 0.278979 0.050285 -31.00000 0.08247 0.14340 = 0.18773 -0.04136 -0.02337 0.03338 AFIX 33 H13K 2 0.370948 0.335483 0.039679 -31.00000 -1.50000 H13L 2 0.318660 0.248355 0.048499 -31.00000 -1.50000 H13M 2 0.420875 0.243592 0.040780 -31.00000 -1.50000 AFIX 0 C136 1 0.403328 0.380470 0.089913 -31.00000 0.06452 0.03551 = 0.15758 -0.01405 -0.00355 0.00496 AFIX 33 H13N 2 0.351368 0.410942 0.082187 -31.00000 -1.50000 H13O 2 0.455437 0.403329 0.079492 -31.00000 -1.50000 H13P 2 0.408635 0.389862 0.112266 -31.00000 -1.50000 AFIX 0 O103 4 0.393949 0.076554 0.084840 -31.00000 0.02400 0.04114 = 0.03960 0.00460 -0.00225 0.00798 P103 5 0.310975 0.126520 0.091763 -31.00000 0.04164 0.06939 = 0.05047 -0.01584 0.00142 0.01262 MOLE 4 PART 0 N11 3 0.399909 -0.100691 0.126424 11.00000 0.09435 0.04838 = 0.04988 0.00495 -0.01039 -0.01260 O11 4 0.426893 -0.115388 0.098466 11.00000 0.09418 0.05519 = 0.03060 -0.00177 -0.00974 -0.01062 O12 4 0.440697 -0.041187 0.140822 11.00000 0.09018 0.05113 = 0.03365 -0.00122 -0.00207 -0.01858 O13 4 0.343347 -0.143039 0.138219 11.00000 0.11956 0.07381 = 0.05612 -0.00566 0.01716 -0.04654 MOLE 5 N21 3 0.650298 0.134814 0.070477 11.00000 0.08253 0.05520 = 0.02996 -0.00804 -0.00169 -0.01680 O21 4 0.568566 0.138242 0.066275 11.00000 0.07591 0.05200 = 0.03884 -0.00008 -0.00550 -0.00553 O22 4 0.676252 0.074138 0.089155 11.00000 0.08106 0.06678 = 0.03516 0.00110 -0.01285 -0.01186 O23 4 0.701249 0.184210 0.057518 11.00000 0.09988 0.08787 = 0.04509 0.01507 -0.00524 -0.04681 MOLE 6 N31 3 0.568564 0.106917 0.154506 11.00000 0.09365 0.05767 = 0.02919 -0.00187 0.00035 -0.02002 O31 4 0.522791 0.136222 0.131992 11.00000 0.11066 0.04458 = 0.02918 -0.00307 -0.00142 -0.00829 O32 4 0.604658 0.034414 0.150518 11.00000 0.10308 0.06396 = 0.03605 -0.00691 -0.02042 -0.01198 O33 4 0.576611 0.148037 0.178277 11.00000 0.11074 0.08258 = 0.03680 -0.01738 -0.00927 -0.01045 HKLF 4 Covalent radii and connectivity table for 2009src1247 in P4(1)2(1)2 C 0.770 H 0.320 N 0.700 O 0.660 P 1.100 HO 1.740 Ho1 - O2_a O3_a O1 O102_b O22 O31 O12 O103_b O21 O11 O32 N21 C1 - C2 P1 C2 - C3 C4 C1 C3 - C2 C4 - C2 C5 - C6 P1 C6 - C8 C7 C5 C7 - C6 C8 - C6 C9 - C10 P1 C10 - C12 C9 C11 C11 - C10 C12 - C10 O1 - P1 Ho1 P1 - O1 C1 C9 C5 C13_a - C14_a P2_a C14_a - C15_a C16_a C13_a C15_a - C14_a C16_a - C14_a C17_a - C18_a P2_a C18_a - C20_a C17_a C19_a C19_a - C18_a C20_a - C18_a C21_a - C22_a P2_a C22_a - C24_a C23_a C21_a C23_a - C22_a C24_a - C22_a O2_a - P2_a Ho1 P2_a - O2_a C17_a C21_a C13_a C113_b - C114_b P102_b C114_b - C115_b C116_b C113_b C115_b - C114_b C116_b - C114_b C117_b - C118_b P102_b C118_b - C120_b C117_b C119_b C119_b - C118_b C120_b - C118_b C121_b - C122_b P102_b C122_b - C124_b C123_b C121_b C123_b - C122_b C124_b - C122_b O102_b - P102_b Ho1 P102_b - O102_b C117_b C121_b C113_b C25_a - C26_a P3_a C26_a - C27_a C28_a C25_a C27_a - C26_a C28_a - C26_a C29_a - C30_a P3_a C30_a - C32_a C31_a C29_a C31_a - C30_a C32_a - C30_a C33_a - C34_a P3_a C34_a - C36_a C33_a C35_a C35_a - C34_a C36_a - C34_a O3_a - P3_a Ho1 P3_a - O3_a C33_a C25_a C29_a C125_b - C126_b P103_b C126_b - C127_b C128_b C125_b C127_b - C126_b C128_b - C126_b C129_b - C130_b P103_b C130_b - C132_b C131_b C129_b C131_b - C130_b C132_b - C130_b C133_b - C134_b P103_b C134_b - C136_b C135_b C133_b C135_b - C134_b C136_b - C134_b O103_b - P103_b Ho1 P103_b - O103_b C133_b C125_b C129_b N11 - O13 O12 O11 Ho1 O11 - N11 Ho1 O12 - N11 Ho1 O13 - N11 N21 - O23 O21 O22 Ho1 O21 - N21 Ho1 O22 - N21 Ho1 O23 - N21 N31 - O33 O32 O31 Ho1 O31 - N31 Ho1 O32 - N31 Ho1 O33 - N31 h k l Fo^2 Sigma Why rejected 0 0 9 4.19 0.94 observed but should be systematically absent 52099 Reflections read, of which 153 rejected -19 =< h =< 19, -19 =< k =< 19, -56 =< l =< 51, Max. 2-theta = 54.97 1 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 2 6 0 593.81 20.87 3 156.72 1 9 0 79.92 3.71 4 19.21 3 10 0 244.68 10.35 3 63.42 3 17 0 2.01 5.98 5 37.53 -2 5 1 1158.47 31.60 5 197.65 -7 9 1 189.77 7.88 3 66.50 2 7 2 188.56 6.52 4 34.21 -1 10 2 157.60 6.97 3 39.39 -5 6 3 596.19 19.37 4 124.27 2 7 3 332.20 10.10 4 106.96 -4 9 5 158.97 7.19 3 44.18 9 12 5 30.00 6.47 4 51.40 1 5 7 89.74 6.23 2 45.30 1 14 7 101.19 8.07 2 57.43 -3 12 9 114.67 9.03 2 45.90 -6 16 9 42.68 7.89 4 78.96 -10 11 10 26.81 6.00 4 33.54 -8 10 13 225.07 8.85 5 48.26 4 14 27 83.03 9.79 3 73.38 -1 4 32 586.02 22.72 3 137.19 -6 8 33 171.01 12.82 2 64.50 1 7 38 120.37 7.31 3 37.26 7 11 38 27.95 13.29 2 72.46 2 5 39 187.90 12.46 2 71.56 -1 5 40 163.40 9.10 3 51.14 5 7 49 56.56 7.97 3 44.41 26 Inconsistent equivalents 11537 Unique reflections, of which 0 suppressed R(int) = 0.0682 R(sigma) = 0.0683 Friedel opposites not merged Maximum memory for data reduction = 10649 / 123698 Default effective X-H distances for T = -153.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. Least-squares cycle 1 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1525 before cycle 1 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 0.0662 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0647 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0658 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0754 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1432 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.3028 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1301 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2317 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0700 0.0200 SIMU U22 C9 C10 0.1231 0.0400 SIMU U33 C16_a C114_b -0.1492 0.0400 SIMU U13 C20_a C120_b -0.1291 0.0400 SIMU U11 C22_a C24_a -0.2554 0.0400 SIMU U22 C22_a C24_a -0.1272 0.0400 SIMU U33 C114_b C116_b -0.1223 0.0400 SIMU U33 C122_b C123_b 0.0606 0.0200 SIMU U33 C26_a C125_b 0.1436 0.0400 SIMU U33 C27_a C126_b 0.1415 0.0400 SIMU U33 C27_a C127_b -0.1356 0.0400 SIMU U33 C30_a C32_a Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.036 0.000 0.000 GooF = S = 1.039; Restrained GooF = 1.057 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17679 0.00028 -0.189 OSF 2 0.40309 0.00887 -0.173 FVAR 2 3 0.60463 0.00820 -1.088 FVAR 3 4 0.09702 0.01566 -0.085 BASF 1 Mean shift/esd = 0.186 Maximum = -2.005 for U22 C24_a Max. shift = 0.017 A for C20_a Max. dU =-0.038 for C24_a Least-squares cycle 2 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1536 before cycle 2 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 0.0674 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0674 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0683 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0752 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1425 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.3023 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1287 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2311 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0641 0.0200 SIMU U22 C9 C10 -0.1811 0.0400 SIMU U22 C22_a C24_a -0.1211 0.0400 SIMU U33 C30_a C32_a Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.029 0.000 0.000 GooF = S = 1.046; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 -0.087 OSF 2 0.40224 0.00865 -0.099 FVAR 2 3 0.60208 0.00814 -0.314 FVAR 3 4 0.09682 0.01561 -0.013 BASF 1 Mean shift/esd = 0.088 Maximum = 0.541 for U33 C114_b Max. shift = 0.018 A for C20_a Max. dU = 0.006 for C24_a Least-squares cycle 3 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1537 before cycle 3 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 0.0729 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0661 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0684 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0766 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1424 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.3009 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1269 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2307 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0617 0.0200 SIMU U22 C9 C10 -0.1886 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 -0.001 OSF 2 0.40254 0.00874 0.034 FVAR 2 3 0.60216 0.00818 0.010 FVAR 3 4 0.09684 0.01561 0.001 BASF 1 Mean shift/esd = 0.032 Maximum = -0.367 for z C27_a Max. shift = 0.014 A for H27A_a Max. dU = 0.001 for C126_b Least-squares cycle 4 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1537 before cycle 4 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 0.0732 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0652 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0678 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0758 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1434 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.2995 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1255 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2321 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0615 0.0200 SIMU U22 C9 C10 -0.1861 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.047; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 -0.004 OSF 2 0.40337 0.00876 0.095 FVAR 2 3 0.60245 0.00820 0.035 FVAR 3 4 0.09685 0.01562 0.001 BASF 1 Mean shift/esd = 0.019 Maximum = -0.203 for z C27_a Max. shift = 0.007 A for C27_a Max. dU =-0.001 for C20_a Least-squares cycle 5 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1538 before cycle 5 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 0.0728 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0647 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0673 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0762 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1433 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.2991 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1250 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2317 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0614 0.0200 SIMU U22 C9 C10 -0.1838 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 -0.005 OSF 2 0.40390 0.00876 0.060 FVAR 2 3 0.60272 0.00820 0.033 FVAR 3 4 0.09685 0.01561 0.000 BASF 1 Mean shift/esd = 0.012 Maximum = -0.138 for z C27_a Max. shift = 0.005 A for H27B_a Max. dU = 0.000 for C20_a Least-squares cycle 6 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1538 before cycle 6 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 0.0733 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0643 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0669 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0765 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1435 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.2989 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1248 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2316 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0614 0.0200 SIMU U22 C9 C10 -0.1838 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 -0.003 OSF 2 0.40432 0.00877 0.048 FVAR 2 3 0.60286 0.00820 0.017 FVAR 3 4 0.09684 0.01561 0.000 BASF 1 Mean shift/esd = 0.008 Maximum = -0.089 for z C27_a Max. shift = 0.003 A for C27_a Max. dU =-0.001 for C20_a Least-squares cycle 7 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1538 before cycle 7 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 0.0734 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0642 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0667 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0766 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1435 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.2988 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1248 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2317 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0614 0.0200 SIMU U22 C9 C10 -0.1834 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 -0.001 OSF 2 0.40460 0.00877 0.032 FVAR 2 3 0.60294 0.00820 0.010 FVAR 3 4 0.09684 0.01562 0.000 BASF 1 Mean shift/esd = 0.005 Maximum = -0.063 for z C27_a Max. shift = 0.002 A for C27_a Max. dU = 0.000 for C20_a Least-squares cycle 8 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1538 before cycle 8 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 0.0735 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0641 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0665 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0767 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1436 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.2987 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1248 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2317 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0614 0.0200 SIMU U22 C9 C10 -0.1830 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 -0.003 OSF 2 0.40482 0.00878 0.025 FVAR 2 3 0.60300 0.00820 0.006 FVAR 3 4 0.09685 0.01561 0.000 BASF 1 Mean shift/esd = 0.004 Maximum = -0.044 for z C27_a Max. shift = 0.002 A for C20_a Max. dU = 0.000 for C20_a Least-squares cycle 9 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1538 before cycle 9 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 0.0736 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0640 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0664 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0768 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1436 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.2987 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1248 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2318 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0614 0.0200 SIMU U22 C9 C10 -0.1829 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 -0.001 OSF 2 0.40498 0.00878 0.018 FVAR 2 3 0.60303 0.00820 0.004 FVAR 3 4 0.09685 0.01561 0.000 BASF 1 Mean shift/esd = 0.003 Maximum = 0.032 for x C20_a Max. shift = 0.001 A for H20B_a Max. dU = 0.000 for C20_a Least-squares cycle 10 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1538 before cycle 10 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 0.0737 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0640 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0663 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0768 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1436 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.2986 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1248 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2318 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0614 0.0200 SIMU U22 C9 C10 -0.1828 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 -0.001 OSF 2 0.40510 0.00878 0.014 FVAR 2 3 0.60305 0.00820 0.003 FVAR 3 4 0.09685 0.01562 0.000 BASF 1 Mean shift/esd = 0.002 Maximum = 0.024 for x C20_a Max. shift = 0.001 A for C20_a Max. dU = 0.000 for C20_a Least-squares cycle 11 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1538 before cycle 11 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 0.0737 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0639 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0662 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0769 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1436 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.2986 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1249 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2319 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0614 0.0200 SIMU U22 C9 C10 -0.1827 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 -0.001 OSF 2 0.40520 0.00878 0.010 FVAR 2 3 0.60307 0.00820 0.002 FVAR 3 4 0.09685 0.01561 0.000 BASF 1 Mean shift/esd = 0.001 Maximum = 0.018 for x C20_a Max. shift = 0.001 A for H20B_a Max. dU = 0.000 for C20_a Least-squares cycle 12 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1538 before cycle 12 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint 0.0738 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0639 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0661 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0769 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1436 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.2986 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1249 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2319 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0614 0.0200 SIMU U22 C9 C10 -0.1827 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 0.000 OSF 2 0.40526 0.00878 0.008 FVAR 2 3 0.60308 0.00820 0.001 FVAR 3 4 0.09685 0.01561 0.000 BASF 1 Mean shift/esd = 0.001 Maximum = -0.013 for y C120_b Max. shift = 0.001 A for H20B_a Max. dU = 0.000 for C20_a Least-squares cycle 13 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1538 before cycle 13 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint 0.0738 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0639 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0661 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0769 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1436 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.2986 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1249 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2319 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0614 0.0200 SIMU U22 C9 C10 -0.1826 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 0.000 OSF 2 0.40532 0.00878 0.006 FVAR 2 3 0.60309 0.00820 0.001 FVAR 3 4 0.09685 0.01561 0.000 BASF 1 Mean shift/esd = 0.001 Maximum = 0.011 for x C20_a Max. shift = 0.000 A for C20_a Max. dU = 0.000 for C20_a Least-squares cycle 14 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1538 before cycle 14 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint 0.0738 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0639 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0661 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0769 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1436 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.2986 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1249 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2320 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0614 0.0200 SIMU U22 C9 C10 -0.1826 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 -0.001 OSF 2 0.40536 0.00878 0.004 FVAR 2 3 0.60310 0.00820 0.001 FVAR 3 4 0.09686 0.01561 0.000 BASF 1 Mean shift/esd = 0.001 Maximum = -0.008 for y C120_b Max. shift = 0.000 A for C20_a Max. dU = 0.000 for C20_a Least-squares cycle 15 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1538 before cycle 15 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint 0.0738 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0639 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0661 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0769 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1437 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.2986 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1250 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2320 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0614 0.0200 SIMU U22 C9 C10 -0.1826 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 0.002 OSF 2 0.40539 0.00879 0.003 FVAR 2 3 0.60310 0.00820 0.001 FVAR 3 4 0.09686 0.01561 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.006 for y C120_b Max. shift = 0.000 A for H20B_a Max. dU = 0.000 for C20_a Least-squares cycle 16 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1538 before cycle 16 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint 0.0738 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0639 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0660 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0770 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1437 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.2986 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1250 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2320 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0614 0.0200 SIMU U22 C9 C10 -0.1826 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 0.001 OSF 2 0.40541 0.00879 0.003 FVAR 2 3 0.60310 0.00820 0.000 FVAR 3 4 0.09686 0.01561 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.005 for y C120_b Max. shift = 0.000 A for H20B_a Max. dU = 0.000 for C20_a Least-squares cycle 17 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1538 before cycle 17 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 17 Observed Target Error Sigma Restraint 0.0738 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0639 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0660 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0770 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1437 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.2986 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1250 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2320 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0614 0.0200 SIMU U22 C9 C10 -0.1826 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 -0.001 OSF 2 0.40543 0.00879 0.002 FVAR 2 3 0.60311 0.00820 0.000 FVAR 3 4 0.09686 0.01561 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.004 for y C120_b Max. shift = 0.000 A for C20_a Max. dU = 0.000 for C20_a Least-squares cycle 18 Maximum vector length = 511 Memory required = 13206 / 1076439 wR2 = 0.1538 before cycle 18 for 11537 data and 751 / 751 parameters Disagreeable restraints before cycle 18 Observed Target Error Sigma Restraint 0.0738 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0639 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0660 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0770 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1437 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.2986 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1250 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2320 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0614 0.0200 SIMU U22 C9 C10 -0.1826 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17676 0.00028 0.000 OSF 2 0.40544 0.00879 0.002 FVAR 2 3 0.60311 0.00820 0.000 FVAR 3 4 0.09686 0.01561 0.000 BASF 1 Mean shift/esd = 0.000 Maximum = -0.003 for y C120_b Max. shift = 0.000 A for H20B_a Max. dU = 0.000 for C20_a Largest correlation matrix elements -0.930 z O103_b / z O3_a -0.808 z P103_b / z P3_a 0.755 x O103_b / U11 O3_a -0.905 y P102_b / y P2_a -0.807 x P102_b / U11 P2_a 0.753 y C14_a / y C13_a -0.856 z O102_b / z O2_a 0.804 U13 O102_b / z O2_a 0.750 z P103_b / U13 P3_a -0.831 y P103_b / y P3_a -0.791 z O102_b / U13 O2_a -0.739 z P102_b / z P2_a -0.831 y O103_b / y O3_a 0.791 U11 P102_b / x P2_a 0.735 U11 O102_b / U11 O2_a 0.826 y P103_b / U12 P3_a -0.777 U12 P103_b / y P3_a 0.731 U12 O102_b / y O2_a 0.819 z P102_b / U33 P2_a -0.763 x P102_b / x P2_a -0.727 y O102_b / y O2_a -0.818 U33 P102_b / z P2_a -0.762 x O103_b / x O3_a -0.724 y O102_b / U12 O2_a Idealized hydrogen atom generation before cycle 19 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1A 0.3987 0.0376 0.0173 23 0.990 0.000 C1 C2 P1 H1B 0.4689 0.1140 0.0197 23 0.990 0.000 C1 C2 P1 H2 0.4398 0.0383 -0.0396 13 1.000 0.000 C2 C3 C4 C1 H3A 0.3315 0.1712 -0.0154 33 0.980 0.000 C3 C2 H3A H3B 0.3020 0.0711 -0.0182 33 0.980 0.000 C3 C2 H3A H3C 0.3230 0.1265 -0.0488 33 0.980 0.000 C3 C2 H3A H4A 0.4655 0.1888 -0.0553 33 0.980 0.000 C4 C2 H4A H4B 0.5484 0.1420 -0.0400 33 0.980 0.000 C4 C2 H4A H4C 0.4911 0.2093 -0.0201 33 0.980 0.000 C4 C2 H4A H5A 0.5272 -0.1009 -0.0307 23 0.990 0.000 C5 C6 P1 H5B 0.5492 -0.1630 -0.0021 23 0.990 0.000 C5 C6 P1 H6 0.3793 -0.0941 -0.0135 13 1.000 0.000 C6 C8 C7 C5 H7A 0.4397 -0.2645 -0.0288 33 0.980 0.000 C7 C6 H7A H7B 0.4186 -0.1890 -0.0533 33 0.980 0.000 C7 C6 H7A H7C 0.3414 -0.2310 -0.0333 33 0.980 0.000 C7 C6 H7A H8A 0.3293 -0.1966 0.0214 33 0.980 0.000 C8 C6 H8A H8B 0.3966 -0.1307 0.0375 33 0.980 0.000 C8 C6 H8A H8C 0.4275 -0.2271 0.0281 33 0.980 0.000 C8 C6 H8A H9A 0.6378 0.0221 -0.0230 23 0.990 0.000 C9 C10 P1 H9B 0.6370 0.0920 0.0044 23 0.990 0.000 C9 C10 P1 H10 0.7200 -0.0085 0.0357 13 1.000 0.000 C10 C12 C9 C11 H11A 0.8505 0.0337 0.0119 33 0.980 0.000 C11 C10 H11A H11B 0.7818 0.1095 0.0041 33 0.980 0.000 C11 C10 H11A H11C 0.8054 0.0376 -0.0215 33 0.980 0.000 C11 C10 H11A H12A 0.6791 -0.1261 0.0030 33 0.980 0.000 C12 C10 H12A H12B 0.7756 -0.1236 0.0173 33 0.980 0.000 C12 C10 H12A H12C 0.7596 -0.0946 -0.0178 33 0.980 0.000 C12 C10 H12A H13A 0.5371 -0.2502 0.0769 23 0.990 0.000 C13_a C14_a P2_a H13B 0.6214 -0.2360 0.0559 23 0.990 0.000 C13_a C14_a P2_a H14 0.6051 -0.3772 0.0978 13 1.000 0.000 C14_a C15_a C16_a C13_a H15A 0.5704 -0.4717 0.0616 33 0.980 0.000 C15_a C14_a H15A_a H15B 0.5764 -0.3991 0.0350 33 0.980 0.000 C15_a C14_a H15A_a H15C 0.5009 -0.3936 0.0606 33 0.980 0.000 C15_a C14_a H15A_a H16A 0.7082 -0.4429 0.0601 33 0.980 0.000 C16_a C14_a H16A_a H16B 0.7402 -0.3896 0.0899 33 0.980 0.000 C16_a C14_a H16A_a H16C 0.7372 -0.3429 0.0568 33 0.980 0.000 C16_a C14_a H16A_a H17A 0.7914 -0.2287 0.0936 23 0.990 0.000 C17_a C18_a P2_a H17B 0.7569 -0.1518 0.0721 23 0.990 0.000 C17_a C18_a P2_a H18 0.8620 -0.1502 0.1202 13 1.000 0.000 C18_a C20_a C17_a C19_a H19A 0.8455 -0.0188 0.0763 33 0.980 0.000 C19_a C18_a H19A_a H19B 0.9137 -0.0982 0.0763 33 0.980 0.000 C19_a C18_a H19A_a H19C 0.9201 -0.0235 0.1022 33 0.980 0.000 C19_a C18_a H19A_a H20A 0.8398 -0.0447 0.1483 33 0.980 0.000 C20_a C18_a H20A_a H20B 0.7476 -0.0939 0.1468 33 0.980 0.000 C20_a C18_a H20A_a H20C 0.7627 -0.0062 0.1273 33 0.980 0.000 C20_a C18_a H20A_a H21A 0.6570 -0.3158 0.1375 23 0.990 0.000 C21_a C22_a P2_a H21B 0.7026 -0.2353 0.1544 23 0.990 0.000 C21_a C22_a P2_a H22 0.5212 -0.2752 0.1530 13 1.000 0.000 C22_a C24_a C23_a C21_a H23A 0.6326 -0.2721 0.2051 33 0.980 0.000 C23_a C22_a H23A_a H23B 0.6096 -0.3574 0.1852 33 0.980 0.000 C23_a C22_a H23A_a H23C 0.5345 -0.3084 0.2043 33 0.980 0.000 C23_a C22_a H23A_a H24A 0.5557 -0.1224 0.1614 33 0.980 0.000 C24_a C22_a H24A_a H24B 0.5436 -0.1627 0.1953 33 0.980 0.000 C24_a C22_a H24A_a H24C 0.4688 -0.1755 0.1698 33 0.980 0.000 C24_a C22_a H24A_a H11D 0.5412 -0.2379 0.0741 23 0.990 0.000 C113_b C114_b P102_b H11E 0.6170 -0.2158 0.0502 23 0.990 0.000 C113_b C114_b P102_b H114 0.6127 -0.3814 0.0823 13 1.000 0.000 C114_b C115_b C116_b C113_b H11F 0.5622 -0.3499 0.0198 33 0.980 0.000 C115_b C114_b H11F_b H11G 0.4912 -0.3564 0.0469 33 0.980 0.000 C115_b C114_b H11F_b H11H 0.5505 -0.4393 0.0386 33 0.980 0.000 C115_b C114_b H11F_b H11I 0.7165 -0.4227 0.0487 33 0.980 0.000 C116_b C114_b H11I_b H11J 0.7442 -0.3232 0.0545 33 0.980 0.000 C116_b C114_b H11I_b H11K 0.6906 -0.3491 0.0240 33 0.980 0.000 C116_b C114_b H11I_b H11L 0.8021 -0.2461 0.0860 23 0.990 0.000 C117_b C118_b P102_b H11M 0.7782 -0.1591 0.0678 23 0.990 0.000 C117_b C118_b P102_b H118 0.8225 -0.0793 0.0995 13 1.000 0.000 C118_b C120_b C117_b C119_b H11N 0.9616 -0.0810 0.1037 33 0.980 0.000 C119_b C118_b H11N_b H11O 0.9248 -0.1165 0.0713 33 0.980 0.000 C119_b C118_b H11N_b H11P 0.9627 -0.1836 0.0964 33 0.980 0.000 C119_b C118_b H11N_b H12D 0.7934 -0.1475 0.1487 33 0.980 0.000 C120_b C118_b H12D_b H12E 0.8247 -0.0509 0.1397 33 0.980 0.000 C120_b C118_b H12D_b H12F 0.8954 -0.1243 0.1480 33 0.980 0.000 C120_b C118_b H12D_b H12G 0.6952 -0.3237 0.1277 23 0.990 0.000 C121_b C122_b P102_b H12H 0.7012 -0.2409 0.1500 23 0.990 0.000 C121_b C122_b P102_b H122 0.5827 -0.2598 0.1674 13 1.000 0.000 C122_b C124_b C123_b C121_b H12I 0.6011 -0.3843 0.1807 33 0.980 0.000 C123_b C122_b H12I_b H12J 0.6212 -0.4187 0.1465 33 0.980 0.000 C123_b C122_b H12I_b H12K 0.5222 -0.4101 0.1581 33 0.980 0.000 C123_b C122_b H12I_b H12L 0.4682 -0.3433 0.1378 33 0.980 0.000 C124_b C122_b H12L_b H12M 0.4792 -0.2443 0.1265 33 0.980 0.000 C124_b C122_b H12L_b H12N 0.4642 -0.2652 0.1624 33 0.980 0.000 C124_b C122_b H12L_b H25A 0.2070 0.1751 0.0759 23 0.990 0.000 C25_a C26_a P3_a H25B 0.2647 0.1364 0.0485 23 0.990 0.000 C25_a C26_a P3_a H26 0.1557 0.0446 0.0895 13 1.000 0.000 C26_a C27_a C28_a C25_a H27A 0.2909 -0.0323 0.0639 33 0.980 0.000 C27_a C26_a H27A_a H27B 0.2016 -0.0734 0.0512 33 0.980 0.000 C27_a C26_a H27A_a H27C 0.2200 -0.0698 0.0877 33 0.980 0.000 C27_a C26_a H27A_a H28A 0.1457 0.0649 0.0251 33 0.980 0.000 C28_a C26_a H28A_a H28B 0.0739 0.0890 0.0507 33 0.980 0.000 C28_a C26_a H28A_a H28C 0.0931 -0.0112 0.0424 33 0.980 0.000 C28_a C26_a H28A_a H29A 0.2815 0.0542 0.1360 23 0.990 0.000 C29_a C30_a P3_a H29B 0.3633 0.1103 0.1473 23 0.990 0.000 C29_a C30_a P3_a H30 0.2272 0.2151 0.1321 13 1.000 0.000 C30_a C32_a C31_a C29_a H31A 0.1880 0.0986 0.1805 33 0.980 0.000 C31_a C30_a H31A_a H31B 0.1410 0.0999 0.1474 33 0.980 0.000 C31_a C30_a H31A_a H31C 0.1304 0.1812 0.1704 33 0.980 0.000 C31_a C30_a H31A_a H32A 0.2495 0.2759 0.1797 33 0.980 0.000 C32_a C30_a H32A_a H32B 0.3382 0.2677 0.1602 33 0.980 0.000 C32_a C30_a H32A_a H32C 0.3183 0.2004 0.1877 33 0.980 0.000 C32_a C30_a H32A_a H33A 0.3374 0.2794 0.0995 23 0.990 0.000 C33_a C34_a P3_a H33B 0.4306 0.2431 0.1092 23 0.990 0.000 C33_a C34_a P3_a H34 0.4435 0.2275 0.0519 13 1.000 0.000 C34_a C36_a C33_a C35_a H35A 0.3793 0.3566 0.0283 33 0.980 0.000 C35_a C34_a H35A_a H35B 0.3151 0.3571 0.0575 33 0.980 0.000 C35_a C34_a H35A_a H35C 0.3175 0.2743 0.0349 33 0.980 0.000 C35_a C34_a H35A_a H36A 0.4927 0.3714 0.0823 33 0.980 0.000 C36_a C34_a H36A_a H36B 0.4973 0.3665 0.0454 33 0.980 0.000 C36_a C34_a H36A_a H36C 0.5486 0.2962 0.0659 33 0.980 0.000 C36_a C34_a H36A_a H12O 0.1917 0.1729 0.0641 23 0.990 0.000 C125_b C126_b P103_b H12P 0.2662 0.1388 0.0414 23 0.990 0.000 C125_b C126_b P103_b H126 0.1481 0.0283 0.0741 13 1.000 0.000 C126_b C127_b C128_b C125_b H12Q 0.1952 -0.0874 0.0504 33 0.980 0.000 C127_b C126_b H12Q_b H12R 0.2832 -0.0384 0.0604 33 0.980 0.000 C127_b C126_b H12Q_b H12S 0.2496 -0.0324 0.0254 33 0.980 0.000 C127_b C126_b H12Q_b H12T 0.1412 0.0343 0.0097 33 0.980 0.000 C128_b C126_b H12T_b H12U 0.1017 0.1168 0.0277 33 0.980 0.000 C128_b C126_b H12T_b H12V 0.0631 0.0211 0.0339 33 0.980 0.000 C128_b C126_b H12T_b H12W 0.2420 0.0137 0.1189 23 0.990 0.000 C129_b C130_b P103_b H12$ 0.2985 0.0716 0.1422 23 0.990 0.000 C129_b C130_b P103_b H130 0.1480 0.1509 0.1190 13 1.000 0.000 C130_b C132_b C131_b C129_b H13C 0.1292 0.0179 0.1640 33 0.980 0.000 C131_b C130_b H13C_b H13D 0.1014 0.0073 0.1285 33 0.980 0.000 C131_b C130_b H13C_b H13E 0.0522 0.0767 0.1501 33 0.980 0.000 C131_b C130_b H13C_b H13F 0.1469 0.2249 0.1606 33 0.980 0.000 C132_b C130_b H13F_b H13G 0.2492 0.2049 0.1576 33 0.980 0.000 C132_b C130_b H13F_b H13H 0.1901 0.1488 0.1808 33 0.980 0.000 C132_b C130_b H13F_b H13I 0.2769 0.2672 0.1043 23 0.990 0.000 C133_b C134_b P103_b H13J 0.3574 0.2344 0.1244 23 0.990 0.000 C133_b C134_b P103_b H134 0.4552 0.2686 0.0869 13 1.000 0.000 C134_b C136_b C135_b C133_b H13K 0.3700 0.3365 0.0397 33 0.980 0.000 C135_b C134_b H13K_b H13L 0.3174 0.2495 0.0484 33 0.980 0.000 C135_b C134_b H13K_b H13M 0.4194 0.2443 0.0404 33 0.980 0.000 C135_b C134_b H13K_b H13N 0.3513 0.4110 0.0821 33 0.980 0.000 C136_b C134_b H13N_b H13O 0.4554 0.4032 0.0793 33 0.980 0.000 C136_b C134_b H13N_b H13P 0.4086 0.3898 0.1121 33 0.980 0.000 C136_b C134_b H13N_b 2009src1247 in P4(1)2(1)2 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Ho1 0.53352 0.00846 0.09836 1.00000 0.07719 0.03980 0.02624 0.00057 -0.00842 -0.00851 0.04774 0.00050 0.00002 0.00002 0.00001 0.00000 0.00027 0.00018 0.00014 0.00012 0.00013 0.00015 0.00012 C1 0.45308 0.06072 0.00797 1.00000 0.08565 0.06618 0.03591 -0.00148 -0.00578 0.00611 0.06258 0.01406 0.00056 0.00052 0.00015 0.00000 0.00598 0.00506 0.00349 0.00326 0.00368 0.00451 0.00215 H1A 0.39870 0.03756 0.01731 1.00000 0.07510 0.00000 0.00000 H1B 0.46894 0.11399 0.01971 1.00000 0.07510 0.00000 0.00000 C2 0.43108 0.08931 -0.02543 1.00000 0.08848 0.07901 0.03612 0.00834 -0.01475 0.01216 0.06787 0.01542 0.00060 0.00061 0.00015 0.00000 0.00627 0.00595 0.00371 0.00370 0.00397 0.00488 0.00245 H2 0.43983 0.03833 -0.03958 1.00000 0.08144 0.00000 0.00000 C3 0.33925 0.11681 -0.02710 1.00000 0.10363 0.08725 0.06877 0.01721 -0.01980 -0.01035 0.08655 0.01917 0.00069 0.00078 0.00021 0.00000 0.00862 0.00789 0.00593 0.00526 0.00571 0.00618 0.00308 H3A 0.33150 0.17117 -0.01542 1.00000 0.12983 0.00000 0.00000 H3B 0.30196 0.07112 -0.01824 1.00000 0.12983 0.00000 0.00000 H3C 0.32298 0.12649 -0.04877 1.00000 0.12983 0.00000 0.00000 C4 0.48916 0.16400 -0.03616 1.00000 0.11290 0.09521 0.05207 0.02691 -0.00563 -0.00880 0.08673 0.01762 0.00077 0.00067 0.00020 0.00000 0.00857 0.00703 0.00482 0.00476 0.00561 0.00674 0.00317 H4A 0.46549 0.18884 -0.05531 1.00000 0.13009 0.00000 0.00000 H4B 0.54838 0.14201 -0.03995 1.00000 0.13009 0.00000 0.00000 H4C 0.49107 0.20931 -0.02014 1.00000 0.13009 0.00000 0.00000 C5 0.51152 -0.11413 -0.00899 1.00000 0.06958 0.06355 0.03358 -0.01172 -0.00949 0.00434 0.05557 0.01122 0.00052 0.00049 0.00015 0.00000 0.00519 0.00469 0.00329 0.00310 0.00357 0.00412 0.00196 H5A 0.52721 -0.10088 -0.03071 1.00000 0.06668 0.00000 0.00000 H5B 0.54924 -0.16303 -0.00213 1.00000 0.06668 0.00000 0.00000 C6 0.41723 -0.14532 -0.00838 1.00000 0.06932 0.06180 0.04565 -0.01119 -0.01213 -0.00082 0.05892 0.01202 0.00054 0.00055 0.00016 0.00000 0.00523 0.00496 0.00397 0.00364 0.00382 0.00413 0.00208 H6 0.37931 -0.09407 -0.01350 1.00000 0.07071 0.00000 0.00000 C7 0.40299 -0.21341 -0.03313 1.00000 0.07158 0.08530 0.06777 -0.03157 -0.01304 -0.00988 0.07489 0.01335 0.00066 0.00067 0.00020 0.00000 0.00611 0.00706 0.00536 0.00516 0.00478 0.00521 0.00277 H7A 0.43971 -0.26450 -0.02883 1.00000 0.11233 0.00000 0.00000 H7B 0.41863 -0.18896 -0.05334 1.00000 0.11233 0.00000 0.00000 H7C 0.34139 -0.23101 -0.03328 1.00000 0.11233 0.00000 0.00000 C8 0.39045 -0.17758 0.02218 1.00000 0.08541 0.09738 0.06243 -0.00382 -0.01007 -0.03048 0.08174 0.01549 0.00071 0.00073 0.00018 0.00000 0.00721 0.00766 0.00528 0.00524 0.00498 0.00601 0.00308 H8A 0.32930 -0.19655 0.02136 1.00000 0.12261 0.00000 0.00000 H8B 0.39664 -0.13067 0.03747 1.00000 0.12261 0.00000 0.00000 H8C 0.42755 -0.22706 0.02811 1.00000 0.12261 0.00000 0.00000 C9 0.63739 0.02863 -0.00024 1.00000 0.06869 0.07985 0.04375 -0.00295 -0.00335 -0.00842 0.06410 0.01364 0.00049 0.00060 0.00017 0.00000 0.00508 0.00609 0.00395 0.00426 0.00363 0.00479 0.00226 H9A 0.63779 0.02211 -0.02303 1.00000 0.07692 0.00000 0.00000 H9B 0.63703 0.09201 0.00440 1.00000 0.07692 0.00000 0.00000 C10 0.72154 -0.01052 0.01255 1.00000 0.06190 0.14129 0.07683 -0.01437 -0.00198 -0.01279 0.09334 0.01816 0.00059 0.00083 0.00024 0.00000 0.00558 0.00960 0.00604 0.00677 0.00469 0.00649 0.00324 H10 0.72004 -0.00851 0.03567 1.00000 0.11201 0.00000 0.00000 C11 0.79669 0.04792 0.00068 1.00000 0.08510 0.17979 0.16756 0.00180 -0.01792 -0.01735 0.14415 0.02410 0.00082 0.00108 0.00035 0.00000 0.00877 0.01556 0.01265 0.01227 0.00910 0.01024 0.00568 H11A 0.85054 0.03374 0.01189 1.00000 0.21622 0.00000 0.00000 H11B 0.78181 0.10949 0.00410 1.00000 0.21622 0.00000 0.00000 H11C 0.80542 0.03764 -0.02149 1.00000 0.21622 0.00000 0.00000 C12 0.73489 -0.09463 0.00311 1.00000 0.05556 0.24822 0.08527 -0.08654 -0.01326 0.04530 0.12968 0.01988 0.00068 0.00098 0.00025 0.00000 0.00621 0.01703 0.00734 0.00948 0.00550 0.00851 0.00588 H12A 0.67908 -0.12610 0.00305 1.00000 0.19452 0.00000 0.00000 H12B 0.77561 -0.12355 0.01731 1.00000 0.19452 0.00000 0.00000 H12C 0.75957 -0.09461 -0.01782 1.00000 0.19452 0.00000 0.00000 O1 0.54490 -0.04133 0.04856 1.00000 0.06779 0.04657 0.03174 -0.00509 -0.00794 -0.00322 0.04870 0.00750 0.00032 0.00030 0.00009 0.00000 0.00304 0.00254 0.00208 0.00188 0.00204 0.00246 0.00113 P1 0.53764 -0.01863 0.01450 1.00000 0.06472 0.05875 0.02753 -0.00540 -0.00788 -0.00055 0.05033 0.00317 0.00013 0.00013 0.00004 0.00000 0.00119 0.00111 0.00073 0.00071 0.00073 0.00095 0.00045 C13_a 0.60116 -0.25925 0.07601 0.40544 0.07488 0.06849 0.06334 -0.01217 -0.00694 -0.00409 0.06890 0.03275 0.00203 0.00152 0.00064 0.00879 0.01022 0.01081 0.01180 0.01024 0.00994 0.00974 0.00627 H13A_a 0.53713 -0.25017 0.07691 0.40544 0.08268 0.00879 0.00000 H13B_a 0.62145 -0.23604 0.05587 0.40544 0.08268 0.00879 0.00000 C14_a 0.61800 -0.35779 0.07617 0.40544 0.08199 0.08402 0.07541 -0.02962 -0.00965 0.00820 0.08047 0.03717 0.00166 0.00158 0.00067 0.00879 0.01091 0.01164 0.01338 0.01192 0.01166 0.01009 0.00641 H14_a 0.60509 -0.37716 0.09779 0.40544 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0.06449 0.60311 0.14971 0.12660 0.17999 -0.01175 0.00485 0.02076 0.15210 0.03970 0.00150 0.00161 0.00058 0.00820 0.02253 0.01950 0.02143 0.01763 0.02047 0.01948 0.00963 H36A_a 0.49268 0.37141 0.08234 0.60311 0.22815 0.00820 0.00000 H36B_a 0.49726 0.36648 0.04539 0.60311 0.22815 0.00820 0.00000 H36C_a 0.54861 0.29615 0.06592 0.60311 0.22815 0.00820 0.00000 O3_a 0.40944 0.06586 0.08429 0.60311 0.07092 0.04790 0.04396 -0.00295 -0.00728 0.00283 0.05426 0.04178 0.00124 0.00127 0.00056 0.00820 0.00896 0.00698 0.00569 0.00522 0.00685 0.00572 0.00357 P3_a 0.34128 0.13066 0.09452 0.60311 0.07508 0.05984 0.05262 -0.00677 -0.01513 0.01995 0.06251 0.01447 0.00054 0.00060 0.00019 0.00820 0.00531 0.00293 0.00253 0.00217 0.00342 0.00353 0.00199 C125_b 0.23393 0.12486 0.06059 0.39689 0.09927 0.09186 0.06313 -0.03137 -0.02272 -0.00328 0.08476 0.03115 0.00202 0.00185 0.00060 0.00820 0.01211 0.01117 0.01296 0.01111 0.01071 0.01066 0.00615 H12O_b 0.19173 0.17292 0.06410 0.39689 0.10171 0.00820 0.00000 H12P_b 0.26619 0.13878 0.04136 0.39689 0.10171 0.00820 0.00000 C126_b 0.18159 0.04145 0.05481 0.39689 0.13125 0.11618 0.07433 -0.03951 -0.02688 -0.01568 0.10725 0.03581 0.00190 0.00188 0.00063 0.00820 0.01322 0.01218 0.01319 0.01264 0.01225 0.01186 0.00652 H126_b 0.14813 0.02833 0.07414 0.39689 0.12870 0.00820 0.00000 C127_b 0.23136 -0.03530 0.04716 0.39689 0.08481 0.12454 0.06584 0.00752 -0.02229 -0.00757 0.09173 0.04726 0.00194 0.00189 0.00061 0.00820 0.01458 0.01803 0.01409 0.01606 0.01382 0.01463 0.00762 H12Q_b 0.19524 -0.08744 0.05037 0.39689 0.13759 0.00820 0.00000 H12R_b 0.28318 -0.03842 0.06045 0.39689 0.13759 0.00820 0.00000 H12S_b 0.24959 -0.03237 0.02545 0.39689 0.13759 0.00820 0.00000 C128_b 0.11623 0.05456 0.02931 0.39689 0.19357 0.17064 0.02597 -0.01069 0.03919 -0.02097 0.13006 0.04944 0.00185 0.00251 0.00046 0.00820 0.02393 0.02292 0.01199 0.01623 0.01535 0.02160 0.01060 H12T_b 0.14121 0.03433 0.00969 0.39689 0.19509 0.00820 0.00000 H12U_b 0.10169 0.11679 0.02769 0.39689 0.19509 0.00820 0.00000 H12V_b 0.06315 0.02112 0.03390 0.39689 0.19509 0.00820 0.00000 C129_b 0.25634 0.07458 0.12483 0.39689 0.08563 0.08536 0.07497 0.01123 0.01857 0.01521 0.08198 0.04797 0.00141 0.00143 0.00048 0.00820 0.01305 0.01301 0.01162 0.01074 0.01089 0.01128 0.00603 H12W_b 0.24197 0.01372 0.11892 0.39689 0.09838 0.00820 0.00000 H12$_b 0.29850 0.07158 0.14217 0.39689 0.09838 0.00820 0.00000 C130_b 0.17374 0.11738 0.13663 0.39689 0.09449 0.09228 0.05555 0.02659 0.02430 0.00816 0.08078 0.04119 0.00134 0.00143 0.00048 0.00820 0.01180 0.01169 0.00971 0.00931 0.00953 0.01033 0.00549 H130_b 0.14802 0.15095 0.11899 0.39689 0.09693 0.00820 0.00000 C131_b 0.10848 0.04892 0.14558 0.39689 0.07252 0.11769 0.07083 0.04084 -0.00115 0.00885 0.08701 0.04183 0.00137 0.00168 0.00054 0.00820 0.01500 0.02011 0.01422 0.01444 0.01188 0.01515 0.00804 H13C_b 0.12917 0.01791 0.16403 0.39689 0.13052 0.00820 0.00000 H13D_b 0.10141 0.00732 0.12852 0.39689 0.13052 0.00820 0.00000 H13E_b 0.05217 0.07674 0.15006 0.39689 0.13052 0.00820 0.00000 C132_b 0.19137 0.17883 0.16082 0.39689 0.10867 0.08204 0.07275 0.03460 0.01755 -0.00803 0.08782 0.04833 0.00235 0.00161 0.00062 0.00820 0.01843 0.01703 0.01435 0.01405 0.01416 0.01585 0.00832 H13F_b 0.14685 0.22490 0.16057 0.39689 0.13173 0.00820 0.00000 H13G_b 0.24920 0.20487 0.15760 0.39689 0.13173 0.00820 0.00000 H13H_b 0.19013 0.14879 0.18084 0.39689 0.13173 0.00820 0.00000 C133_b 0.33373 0.23632 0.10312 0.39689 0.08311 0.06715 0.09494 -0.01318 -0.00319 0.04247 0.08173 0.03472 0.00156 0.00103 0.00051 0.00820 0.01154 0.00952 0.01129 0.00949 0.01010 0.00999 0.00552 H13I_b 0.27694 0.26721 0.10426 0.39689 0.09808 0.00820 0.00000 H13J_b 0.35743 0.23445 0.12442 0.39689 0.09808 0.00820 0.00000 C134_b 0.39546 0.29372 0.08393 0.39689 0.08515 0.07144 0.09907 -0.00110 -0.00039 0.02721 0.08522 0.03875 0.00170 0.00122 0.00058 0.00820 0.01128 0.01053 0.01219 0.01069 0.01042 0.01079 0.00559 H134_b 0.45521 0.26856 0.08693 0.39689 0.10227 0.00820 0.00000 C135_b 0.37362 0.27977 0.05012 0.39689 0.10009 0.12364 0.16319 -0.03244 -0.01215 0.02949 0.12897 0.05380 0.00273 0.00246 0.00060 0.00820 0.02001 0.02136 0.02122 0.02009 0.01869 0.01913 0.01030 H13K_b 0.36995 0.33649 0.03966 0.39689 0.19346 0.00820 0.00000 H13L_b 0.31736 0.24949 0.04841 0.39689 0.19346 0.00820 0.00000 H13M_b 0.41939 0.24431 0.04042 0.39689 0.19346 0.00820 0.00000 C136_b 0.40323 0.38042 0.08976 0.39689 0.06641 0.03936 0.14747 -0.00903 -0.00135 0.00580 0.08441 0.03966 0.00167 0.00114 0.00065 0.00820 0.01466 0.01085 0.02200 0.01350 0.01529 0.01043 0.00785 H13N_b 0.35133 0.41103 0.08205 0.39689 0.12662 0.00820 0.00000 H13O_b 0.45537 0.40317 0.07933 0.39689 0.12662 0.00820 0.00000 H13P_b 0.40860 0.38977 0.11211 0.39689 0.12662 0.00820 0.00000 O103_b 0.39378 0.07636 0.08493 0.39689 0.03127 0.04636 0.04150 0.00029 -0.00302 0.01044 0.03971 0.05933 0.00150 0.00189 0.00080 0.00820 0.00723 0.00824 0.00728 0.00683 0.00602 0.00599 0.00389 P103_b 0.31118 0.12631 0.09200 0.39689 0.04291 0.06740 0.05320 -0.01491 0.00331 0.01177 0.05450 0.01965 0.00066 0.00090 0.00028 0.00820 0.00510 0.00432 0.00467 0.00347 0.00379 0.00410 0.00258 N11 0.39998 -0.10069 0.12641 1.00000 0.09447 0.04848 0.04933 0.00461 -0.00975 -0.01271 0.06409 0.01164 0.00052 0.00045 0.00015 0.00000 0.00533 0.00381 0.00358 0.00305 0.00350 0.00373 0.00191 O11 0.42690 -0.11535 0.09847 1.00000 0.09443 0.05500 0.03070 -0.00174 -0.00991 -0.01111 0.06004 0.00846 0.00043 0.00035 0.00010 0.00000 0.00445 0.00306 0.00238 0.00243 0.00278 0.00276 0.00142 O12 0.44070 -0.04122 0.14083 1.00000 0.09049 0.05114 0.03378 -0.00113 -0.00225 -0.01894 0.05847 0.00824 0.00038 0.00035 0.00010 0.00000 0.00399 0.00296 0.00227 0.00213 0.00239 0.00281 0.00137 O13 0.34339 -0.14313 0.13821 1.00000 0.11919 0.07311 0.05581 -0.00536 0.01702 -0.04588 0.08270 0.01024 0.00051 0.00044 0.00013 0.00000 0.00612 0.00449 0.00320 0.00301 0.00358 0.00419 0.00224 N21 0.65027 0.13484 0.07045 1.00000 0.08233 0.05500 0.03014 -0.00722 -0.00211 -0.01639 0.05582 0.01062 0.00052 0.00045 0.00013 0.00000 0.00500 0.00400 0.00289 0.00275 0.00316 0.00360 0.00171 O21 0.56856 0.13827 0.06627 1.00000 0.07624 0.05179 0.03853 -0.00047 -0.00574 -0.00552 0.05552 0.00931 0.00041 0.00034 0.00011 0.00000 0.00398 0.00309 0.00253 0.00227 0.00267 0.00284 0.00141 O22 0.67616 0.07415 0.08917 1.00000 0.08088 0.06667 0.03548 0.00144 -0.01274 -0.01238 0.06101 0.00920 0.00041 0.00040 0.00011 0.00000 0.00400 0.00370 0.00261 0.00262 0.00262 0.00310 0.00152 O23 0.70122 0.18425 0.05751 1.00000 0.09965 0.08710 0.04520 0.01490 -0.00504 -0.04624 0.07732 0.00936 0.00047 0.00046 0.00011 0.00000 0.00521 0.00489 0.00290 0.00300 0.00303 0.00400 0.00205 N31 0.56865 0.10694 0.15451 1.00000 0.09433 0.05699 0.02915 -0.00207 -0.00021 -0.01985 0.06015 0.01084 0.00053 0.00046 0.00013 0.00000 0.00515 0.00379 0.00286 0.00303 0.00336 0.00345 0.00171 O31 0.52271 0.13630 0.13199 1.00000 0.10995 0.04529 0.02892 -0.00306 -0.00125 -0.00912 0.06139 0.00916 0.00046 0.00032 0.00010 0.00000 0.00485 0.00272 0.00233 0.00196 0.00285 0.00312 0.00157 O32 0.60469 0.03442 0.15052 1.00000 0.10242 0.06427 0.03577 -0.00669 -0.01991 -0.01242 0.06749 0.00911 0.00043 0.00041 0.00011 0.00000 0.00445 0.00349 0.00257 0.00270 0.00265 0.00349 0.00160 O33 0.57658 0.14808 0.17826 1.00000 0.11037 0.08290 0.03670 -0.01740 -0.00941 -0.01012 0.07666 0.01016 0.00048 0.00044 0.00012 0.00000 0.00545 0.00442 0.00273 0.00282 0.00312 0.00389 0.00198 Final Structure Factor Calculation for 2009src1247 in P4(1)2(1)2 Total number of l.s. parameters = 751 Maximum vector length = 511 Memory required = 12457 / 27090 wR2 = 0.1538 before cycle 19 for 11537 data and 2 / 751 parameters Disagreeable restraints before cycle 19 Observed Target Error Sigma Restraint 0.0738 0.0200 SAME/SADI C10 C12 C22_a C24_a 0.0639 0.0200 SAME/SADI C21_a C22_a C33_a C34_a 0.0660 0.0200 SAME/SADI C114_b C115_b C26_a C27_a 0.0770 0.0200 SAME/SADI C6 C8 C118_b C120_b 0.1437 0.0400 SAME/SADI C129_b C132_b C117_b C120_b etc. 0.2986 0.0400 SAME/SADI C9 C12 C121_b C124_b 0.1250 0.0400 SAME/SADI C3 C4 C115_b C116_b 0.2320 0.0400 SAME/SADI C11 C12 C123_b C124_b -0.0614 0.0200 SIMU U22 C9 C10 -0.1826 0.0400 SIMU U22 C22_a C24_a Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 0. 0. 0. 310. 0. 0. 0. 0. 636. 0. 0. rms sigma 0.000 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.031 0.000 0.000 rms deviation 0.000 0.000 0.000 0.052 0.000 0.000 0.000 0.000 0.028 0.000 0.000 GooF = S = 1.048; Restrained GooF = 1.054 for 946 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0699 * P )^2 + 17.52 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0588 for 8662 Fo > 4sig(Fo) and 0.0857 for all 11537 data wR2 = 0.1538, GooF = S = 1.048, Restrained GooF = 1.054 for all data Occupancy sum of asymmetric unit = 55.00 for non-hydrogen and 81.00 for hydrogen atoms Principal mean square atomic displacements U 0.0803 0.0381 0.0248 Ho1 0.0881 0.0644 0.0352 C1 0.0978 0.0761 0.0297 C2 0.1212 0.0834 0.0551 C3 0.1212 0.0999 0.0391 C4 0.0766 0.0620 0.0281 C5 0.0756 0.0650 0.0361 C6 0.1093 0.0791 0.0362 C7 0.1227 0.0715 0.0510 C8 0.0844 0.0651 0.0428 C9 0.1461 0.0752 0.0588 C10 0.1846 0.1692 0.0786 C11 0.2948 0.0529 0.0414 C12 may be split into 0.7380 -0.0801 0.0009 and 0.7318 -0.1091 0.0053 0.0697 0.0481 0.0283 O1 0.0664 0.0596 0.0251 P1 0.0791 0.0767 0.0508 C13_a 0.1145 0.0773 0.0497 C14_a 0.1050 0.0936 0.0636 C15_a 0.1828 0.0951 0.0590 C16_a 0.1158 0.0710 0.0440 C17_a 0.1416 0.1054 0.0398 C18_a 0.1705 0.1505 0.0386 C19_a 0.2089 0.1629 0.0349 C20_a 0.0718 0.0457 0.0431 C21_a 0.1091 0.0382 0.0128 C22_a 0.1291 0.0445 0.0264 C23_a 0.2958 0.1256 0.1073 C24_a 0.0728 0.0327 0.0261 O2_a 0.0542 0.0438 0.0406 P2_a 0.0823 0.0732 0.0198 C113_b 0.0992 0.0782 0.0416 C114_b 0.1408 0.0918 0.0195 C115_b 0.2388 0.0885 0.0547 C116_b may be split into 0.7004 -0.3701 0.0493 and 0.6970 -0.3530 0.0428 0.1430 0.0700 0.0506 C117_b 0.1542 0.0777 0.0541 C118_b 0.1073 0.0678 0.0284 C119_b 0.2624 0.0727 0.0273 C120_b may be split into 0.8330 -0.1016 0.1361 and 0.8445 -0.1250 0.1402 0.0684 0.0431 0.0372 C121_b 0.0855 0.0587 0.0447 C122_b 0.1849 0.0784 0.0585 C123_b 0.1482 0.0812 0.0769 C124_b 0.0564 0.0484 0.0298 O102_b 0.0735 0.0483 0.0386 P102_b 0.1019 0.0596 0.0576 C25_a 0.1594 0.1297 0.0585 C26_a 0.2134 0.1660 0.0660 C27_a 0.2085 0.1891 0.0698 C28_a 0.1101 0.0630 0.0486 C29_a 0.1228 0.0873 0.0355 C30_a 0.1454 0.1208 0.0316 C31_a 0.1960 0.1410 0.0434 C32_a 0.1348 0.0902 0.0443 C33_a 0.1434 0.0947 0.0632 C34_a 0.1711 0.1168 0.0536 C35_a 0.1825 0.1618 0.1121 C36_a 0.0732 0.0482 0.0414 O3_a 0.0951 0.0490 0.0434 P3_a 0.1186 0.0996 0.0360 C125_b 0.1419 0.1399 0.0399 C126_b 0.1284 0.0958 0.0510 C127_b 0.2142 0.1589 0.0170 C128_b 0.1127 0.0723 0.0610 C129_b 0.1213 0.0853 0.0358 C130_b 0.1421 0.0729 0.0460 C131_b 0.1183 0.1076 0.0376 C132_b 0.1227 0.0916 0.0309 C133_b 0.1065 0.0989 0.0502 C134_b 0.1889 0.1189 0.0791 C135_b 0.1483 0.0675 0.0375 C136_b 0.0518 0.0419 0.0254 O103_b 0.0788 0.0513 0.0334 P103_b 0.1000 0.0484 0.0440 N11 0.0986 0.0528 0.0287 O11 0.0982 0.0439 0.0334 O12 0.1507 0.0546 0.0429 O13 0.0900 0.0501 0.0273 N21 0.0782 0.0508 0.0376 O21 0.0906 0.0604 0.0321 O22 0.1420 0.0530 0.0370 O23 0.1029 0.0486 0.0289 N31 0.1112 0.0447 0.0283 O31 0.1102 0.0646 0.0276 O32 0.1139 0.0870 0.0291 O33 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.021 0.032 0.042 0.051 0.062 0.076 0.097 0.129 0.183 1.000 Number in group 1245. 1119. 1206. 1045. 1174. 1157. 1151. 1144. 1146. 1150. GooF 0.947 0.958 1.011 1.101 1.108 1.102 1.102 1.122 1.016 1.002 K 1.642 1.199 1.025 1.022 1.015 1.030 1.002 0.998 1.013 0.994 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.05 1.15 1.32 1.65 inf Number in group 1163. 1158. 1148. 1176. 1135. 1150. 1145. 1155. 1151. 1156. GooF 0.992 1.049 1.011 1.043 1.032 1.065 1.084 0.968 0.981 1.230 K 1.008 0.998 1.049 1.057 1.026 1.019 1.012 1.006 0.998 0.991 R1 0.280 0.225 0.155 0.135 0.099 0.080 0.061 0.048 0.037 0.036 Recommended weighting scheme: WGHT 0.0710 18.4982 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) 0 13 10 3565.82 12698.35 10.65 0.202 1.14 -2 11 7 4140.52 13755.54 9.20 0.210 1.34 0 6 40 1753.93 5626.07 8.12 0.134 0.99 -2 3 38 1169.94 3114.60 5.82 0.100 1.10 -4 9 37 1901.34 4921.13 5.74 0.126 0.93 -6 8 47 509.79 3303.15 5.52 0.103 0.79 1 2 37 1986.27 4244.76 5.46 0.117 1.15 -3 5 41 2169.29 4986.51 5.33 0.127 0.98 2 11 7 7955.19 14413.55 5.29 0.215 1.34 -1 15 34 632.28 2431.01 5.22 0.088 0.79 1 8 46 2049.56 5087.34 5.17 0.128 0.84 -3 4 5 481.58 91.73 4.94 0.017 2.88 0 11 1 2031.41 4304.84 4.93 0.118 1.39 6 10 45 133.60 2754.89 4.92 0.094 0.77 0 1 6 432.25 1127.71 4.85 0.060 6.52 0 8 38 4743.29 8578.18 4.76 0.166 0.98 0 5 40 865.36 2347.71 4.73 0.087 1.02 0 6 47 1396.72 3202.32 4.55 0.101 0.86 0 4 1 4319.82 6840.26 4.54 0.148 3.81 0 4 2 3550.97 2121.38 4.49 0.083 3.77 -3 8 46 753.08 2180.65 4.40 0.084 0.83 8 8 23 499.81 1661.27 4.37 0.073 1.10 7 7 14 1306.57 2704.05 4.33 0.093 1.38 -6 9 14 352.73 1153.24 4.19 0.061 1.29 -1 5 41 2065.86 4021.86 4.19 0.114 0.99 4 9 27 580.08 1709.04 4.16 0.074 1.11 0 1 14 539.87 1158.73 4.13 0.061 3.03 -5 7 45 2588.64 4942.32 4.05 0.126 0.85 5 10 32 237.96 912.67 3.95 0.054 0.96 0 5 37 7142.03 11204.52 3.94 0.190 1.09 0 3 7 1107.30 560.67 3.92 0.042 3.93 5 7 47 2603.70 5383.31 3.86 0.131 0.82 2 12 7 1673.72 3241.38 3.85 0.102 1.23 1 3 1 9630.95 6890.71 3.85 0.149 4.81 -2 14 7 434.22 1164.38 3.82 0.061 1.07 0 2 18 2745.74 1795.95 3.76 0.076 2.29 0 2 11 29503.96 22162.83 3.75 0.267 3.49 5 9 47 670.07 2645.31 3.71 0.092 0.78 -3 4 38 609.64 1384.47 3.60 0.067 1.07 -3 7 37 846.46 1754.48 3.59 0.075 1.01 0 3 36 1886.39 3315.18 3.58 0.103 1.17 1 2 0 421.23 146.15 3.56 0.022 6.84 9 9 30 3221.43 5205.84 3.56 0.129 0.92 5 5 2 7413.14 5319.63 3.55 0.131 2.15 6 14 31 -404.47 807.89 3.49 0.051 0.81 8 15 18 3152.95 1617.61 3.49 0.072 0.84 4 5 25 614.89 1392.14 3.47 0.067 1.40 0 17 2 1107.70 306.85 3.43 0.031 0.90 6 13 4 773.89 1476.66 3.42 0.069 1.06 3 8 0 301.15 1.60 3.41 0.002 1.79 Bond lengths and angles Ho1 - Distance Angles O2_a 2.1355 (0.0186) O3_a 2.1779 (0.0184) 145.41 (0.80) O1 2.2900 (0.0041) 84.10 (0.72) 86.43 (0.57) O102_b 2.3644 (0.0130) 10.45 (0.81) 154.15 (0.69) 81.75 (0.44) O22 2.4347 (0.0060) 87.57 (0.57) 124.68 (0.62) 85.16 (0.17) 77.24 (0.38) O31 2.4418 (0.0047) 125.06 (0.69) 77.55 (0.57) 146.19 (0.16) 123.51 (0.43) 80.06 (0.21) O12 2.4414 (0.0048) 80.95 (0.68) 80.13 (0.62) 130.33 (0.16) 90.13 (0.42) 140.56 (0.16) 76.26 (0.18) O103_b 2.4462 (0.0226) 146.39 (0.92) 2.70 (1.28) 89.11 (0.76) 155.59 (0.83) 124.68 (0.77) 75.06 (0.76) 78.61 (0.77) O21 2.4805 (0.0052) 134.65 (0.64) 73.11 (0.63) 73.99 (0.16) 124.53 (0.40) 52.03 (0.20) 72.93 (0.16) 142.66 (0.19) O11 2.4993 (0.0053) 70.75 (0.55) 74.77 (0.61) 78.42 (0.16) 80.36 (0.38) 153.87 (0.22) 124.16 (0.20) 51.92 (0.16) O32 2.5344 (0.0047) 73.92 (0.68) 124.03 (0.58) 148.81 (0.19) 72.61 (0.44) 72.28 (0.18) 51.27 (0.20) 68.29 (0.19) N21 2.8951 (0.0067) 111.44 (0.61) 98.74 (0.63) 77.49 (0.16) 101.00 (0.40) 26.32 (0.20) 75.83 (0.18) 151.62 (0.16) Ho1 - O2_a O3_a O1 O102_b O22 O31 O12 C1 - Distance Angles C2 1.5454 (0.0083) P1 1.7960 (0.0073) 119.65 (0.55) H1A 0.9900 107.41 107.41 H1B 0.9900 107.41 107.41 106.94 C1 - C2 P1 H1A C2 - Distance Angles C3 1.4681 (0.0121) C4 1.5197 (0.0113) 109.20 (0.83) C1 1.5454 (0.0084) 109.60 (0.69) 111.75 (0.70) H2 1.0000 108.74 108.74 108.74 C2 - C3 C4 C1 C3 - Distance Angles C2 1.4681 (0.0121) H3A 0.9800 109.47 H3B 0.9800 109.47 109.47 H3C 0.9800 109.47 109.47 109.47 C3 - C2 H3A H3B C4 - Distance Angles C2 1.5197 (0.0113) H4A 0.9800 109.47 H4B 0.9800 109.47 109.47 H4C 0.9800 109.47 109.47 109.47 C4 - C2 H4A H4B C5 - Distance Angles C6 1.5192 (0.0101) P1 1.8233 (0.0066) 116.74 (0.54) H5A 0.9900 108.11 108.11 H5B 0.9900 108.11 108.11 107.30 C5 - C6 P1 H5A C6 - Distance Angles C8 1.4681 (0.0102) C7 1.5087 (0.0095) 111.43 (0.76) C5 1.5192 (0.0101) 112.71 (0.66) 109.97 (0.67) H6 1.0000 107.50 107.50 107.50 C6 - C8 C7 C5 C7 - Distance Angles C6 1.5087 (0.0095) H7A 0.9800 109.47 H7B 0.9800 109.47 109.47 H7C 0.9800 109.47 109.47 109.47 C7 - C6 H7A H7B C8 - Distance Angles C6 1.4681 (0.0102) H8A 0.9800 109.47 H8B 0.9800 109.47 109.47 H8C 0.9800 109.47 109.47 109.47 C8 - C6 H8A H8B C9 - Distance Angles C10 1.5235 (0.0116) P1 1.8045 (0.0074) 115.39 (0.62) H9A 0.9900 108.43 108.43 H9B 0.9900 108.43 108.43 107.47 C9 - C10 P1 H9A C10 - Distance Angles C12 1.3650 (0.0139) C9 1.5235 (0.0116) 112.86 (0.88) C11 1.5439 (0.0132) 109.57 (1.07) 106.31 (0.92) H10 1.0000 109.34 109.34 109.34 C10 - C12 C9 C11 C11 - Distance Angles C10 1.5439 (0.0132) H11A 0.9800 109.47 H11B 0.9800 109.47 109.47 H11C 0.9800 109.47 109.47 109.47 C11 - C10 H11A H11B C12 - Distance Angles C10 1.3650 (0.0139) H12A 0.9800 109.47 H12B 0.9800 109.47 109.47 H12C 0.9800 109.47 109.47 109.47 C12 - C10 H12A H12B O1 - Distance Angles P1 1.5162 (0.0044) Ho1 2.2900 (0.0041) 146.16 (0.29) O1 - P1 P1 - Distance Angles O1 1.5162 (0.0044) C1 1.7960 (0.0073) 111.10 (0.29) C9 1.8045 (0.0074) 111.87 (0.32) 106.42 (0.41) C5 1.8233 (0.0066) 111.90 (0.31) 107.23 (0.36) 108.04 (0.37) P1 - O1 C1 C9 C13_a - Distance Angles C14_a 1.5291 (0.0159) P2_a 1.8285 (0.0130) 118.28 (1.47) H13A_a 0.9900 107.74 107.74 H13B_a 0.9900 107.74 107.74 107.11 C13_a - C14_a P2_a H13A_a C14_a - Distance Angles C15_a 1.4373 (0.0168) C16_a 1.4700 (0.0171) 107.46 (1.80) C13_a 1.5291 (0.0159) 116.18 (1.82) 116.30 (1.94) H14_a 1.0000 105.25 105.25 105.25 C14_a - C15_a C16_a C13_a C15_a - Distance Angles C14_a 1.4373 (0.0168) H15A_a 0.9800 109.47 H15B_a 0.9800 109.47 109.47 H15C_a 0.9800 109.47 109.47 109.47 C15_a - C14_a H15A_a H15B_a C16_a - Distance Angles C14_a 1.4700 (0.0171) H16A_a 0.9800 109.47 H16B_a 0.9800 109.47 109.47 H16C_a 0.9800 109.47 109.47 109.47 C16_a - C14_a H16A_a H16B_a C17_a - Distance Angles C18_a 1.4822 (0.0150) P2_a 1.8005 (0.0135) 123.11 (1.43) H17A_a 0.9900 106.55 106.55 H17B_a 0.9900 106.55 106.55 106.53 C17_a - C18_a P2_a H17A_a C18_a - Distance Angles C20_a 1.3985 (0.0176) C17_a 1.4822 (0.0150) 120.63 (1.80) C19_a 1.4971 (0.0172) 111.85 (2.02) 115.83 (1.80) H18_a 1.0000 101.51 101.52 101.51 C18_a - C20_a C17_a C19_a C19_a - Distance Angles C18_a 1.4971 (0.0172) H19A_a 0.9800 109.47 H19B_a 0.9800 109.47 109.47 H19C_a 0.9800 109.47 109.47 109.47 C19_a - C18_a H19A_a H19B_a C20_a - Distance Angles C18_a 1.3985 (0.0176) H20A_a 0.9800 109.47 H20B_a 0.9800 109.47 109.47 H20C_a 0.9800 109.47 109.47 109.47 C20_a - C18_a H20A_a H20B_a C21_a - Distance Angles C22_a 1.5676 (0.0160) P2_a 1.8061 (0.0128) 118.06 (1.21) H21A_a 0.9900 107.79 107.79 H21B_a 0.9900 107.79 107.79 107.14 C21_a - C22_a P2_a H21A_a C22_a - Distance Angles C24_a 1.2912 (0.0184) C23_a 1.5200 (0.0153) 109.39 (1.89) C21_a 1.5676 (0.0160) 127.42 (2.00) 105.48 (1.27) H22_a 1.0000 104.09 104.09 104.09 C22_a - C24_a C23_a C21_a C23_a - Distance Angles C22_a 1.5200 (0.0154) H23A_a 0.9800 109.47 H23B_a 0.9800 109.47 109.47 H23C_a 0.9800 109.47 109.47 109.47 C23_a - C22_a H23A_a H23B_a C24_a - Distance Angles C22_a 1.2912 (0.0184) H24A_a 0.9800 109.47 H24B_a 0.9800 109.47 109.47 H24C_a 0.9800 109.47 109.47 109.47 C24_a - C22_a H24A_a H24B_a O2_a - Distance Angles P2_a 1.4928 (0.0119) Ho1 2.1355 (0.0186) 161.39 (1.70) O2_a - P2_a P2_a - Distance Angles O2_a 1.4928 (0.0119) C17_a 1.8005 (0.0135) 110.87 (1.21) C21_a 1.8061 (0.0128) 110.59 (1.19) 110.93 (1.18) C13_a 1.8285 (0.0130) 108.93 (1.14) 105.71 (1.19) 109.67 (1.15) P2_a - O2_a C17_a C21_a C113_b - Distance Angles C114_b 1.5418 (0.0139) P102_b 1.8225 (0.0107) 119.32 (1.11) H11D_b 0.9900 107.49 107.49 H11E_b 0.9900 107.49 107.49 106.99 C113_b - C114_b P102_b H11D_b C114_b - Distance Angles C115_b 1.4796 (0.0151) C116_b 1.4814 (0.0155) 102.58 (1.29) C113_b 1.5418 (0.0139) 109.85 (1.22) 110.33 (1.46) H114_b 1.0000 111.25 111.25 111.25 C114_b - C115_b C116_b C113_b C115_b - Distance Angles C114_b 1.4796 (0.0151) H11F_b 0.9800 109.47 H11G_b 0.9800 109.47 109.47 H11H_b 0.9800 109.47 109.47 109.47 C115_b - C114_b H11F_b H11G_b C116_b - Distance Angles C114_b 1.4814 (0.0156) H11I_b 0.9800 109.47 H11J_b 0.9800 109.47 109.47 H11K_b 0.9800 109.47 109.47 109.47 C116_b - C114_b H11I_b H11J_b C117_b - Distance Angles C118_b 1.4662 (0.0136) P102_b 1.7881 (0.0120) 121.86 (1.16) H11L_b 0.9900 106.87 106.86 H11M_b 0.9900 106.86 106.86 106.68 C117_b - C118_b P102_b H11L_b C118_b - Distance Angles C120_b 1.3911 (0.0154) C117_b 1.4662 (0.0136) 129.34 (1.37) C119_b 1.4717 (0.0146) 113.66 (1.29) 115.65 (1.18) H118_b 1.0000 93.83 93.83 93.83 C118_b - C120_b C117_b C119_b C119_b - Distance Angles C118_b 1.4717 (0.0146) H11N_b 0.9800 109.47 H11O_b 0.9800 109.47 109.47 H11P_b 0.9800 109.47 109.47 109.47 C119_b - C118_b H11N_b H11O_b C120_b - Distance Angles C118_b 1.3911 (0.0154) H12D_b 0.9800 109.47 H12E_b 0.9800 109.47 109.47 H12F_b 0.9800 109.47 109.47 109.47 C120_b - C118_b H12D_b H12E_b C121_b - Distance Angles C122_b 1.5130 (0.0141) P102_b 1.8009 (0.0114) 117.73 (0.95) H12G_b 0.9900 107.87 107.87 H12H_b 0.9900 107.87 107.87 107.18 C121_b - C122_b P102_b H12G_b C122_b - Distance Angles C124_b 1.3300 (0.0157) C123_b 1.5090 (0.0153) 98.06 (1.30) C121_b 1.5130 (0.0142) 144.32 (1.43) 108.95 (1.19) H122_b 1.0000 99.12 99.12 99.12 C122_b - C124_b C123_b C121_b C123_b - Distance Angles C122_b 1.5090 (0.0153) H12I_b 0.9800 109.47 H12J_b 0.9800 109.47 109.47 H12K_b 0.9800 109.47 109.47 109.47 C123_b - C122_b H12I_b H12J_b C124_b - Distance Angles C122_b 1.3300 (0.0157) H12L_b 0.9800 109.47 H12M_b 0.9800 109.47 109.47 H12N_b 0.9800 109.47 109.47 109.47 C124_b - C122_b H12L_b H12M_b O102_b - Distance Angles P102_b 1.4925 (0.0102) Ho1 2.3644 (0.0130) 152.72 (1.02) O102_b - P102_b P102_b - Distance Angles O102_b 1.4925 (0.0102) C117_b 1.7881 (0.0120) 109.41 (0.94) C121_b 1.8009 (0.0114) 112.19 (0.85) 107.23 (0.95) C113_b 1.8225 (0.0107) 109.52 (0.88) 109.81 (0.86) 108.63 (0.84) P102_b - O102_b C117_b C121_b C25_a - Distance Angles C26_a 1.5210 (0.0150) P3_a 1.8138 (0.0120) 120.52 (1.12) H25A_a 0.9900 107.19 107.20 H25B_a 0.9900 107.20 107.19 106.84 C25_a - C26_a P3_a H25A_a C26_a - Distance Angles C27_a 1.4136 (0.0168) C28_a 1.5019 (0.0164) 107.39 (1.66) C25_a 1.5210 (0.0150) 119.49 (1.74) 112.85 (1.67) H26_a 1.0000 105.31 105.31 105.31 C26_a - C27_a C28_a C25_a C27_a - Distance Angles C26_a 1.4136 (0.0168) H27A_a 0.9800 109.47 H27B_a 0.9800 109.47 109.47 H27C_a 0.9800 109.47 109.47 109.47 C27_a - C26_a H27A_a H27B_a C28_a - Distance Angles C26_a 1.5019 (0.0164) H28A_a 0.9800 109.47 H28B_a 0.9800 109.47 109.47 H28C_a 0.9800 109.47 109.47 109.47 C28_a - C26_a H28A_a H28B_a C29_a - Distance Angles C30_a 1.4918 (0.0139) P3_a 1.8251 (0.0114) 117.89 (0.99) H29A_a 0.9900 107.83 107.83 H29B_a 0.9900 107.83 107.83 107.16 C29_a - C30_a P3_a H29A_a C30_a - Distance Angles C32_a 1.4490 (0.0159) C31_a 1.4821 (0.0156) 111.85 (1.31) C29_a 1.4918 (0.0139) 113.25 (1.40) 112.89 (1.31) H30_a 1.0000 106.05 106.05 106.05 C30_a - C32_a C31_a C29_a C31_a - Distance Angles C30_a 1.4821 (0.0156) H31A_a 0.9800 109.47 H31B_a 0.9800 109.47 109.47 H31C_a 0.9800 109.47 109.47 109.47 C31_a - C30_a H31A_a H31B_a C32_a - Distance Angles C30_a 1.4490 (0.0159) H32A_a 0.9800 109.47 H32B_a 0.9800 109.47 109.47 H32C_a 0.9800 109.47 109.47 109.47 C32_a - C30_a H32A_a H32B_a C33_a - Distance Angles C34_a 1.5037 (0.0162) P3_a 1.7996 (0.0126) 123.62 (1.27) H33A_a 0.9900 106.42 106.42 H33B_a 0.9900 106.42 106.42 106.47 C33_a - C34_a P3_a H33A_a C34_a - Distance Angles C36_a 1.3566 (0.0171) C33_a 1.5037 (0.0162) 123.65 (1.87) C35_a 1.5259 (0.0159) 109.70 (1.61) 109.98 (1.52) H34_a 1.0000 103.77 103.77 103.77 C34_a - C36_a C33_a C35_a C35_a - Distance Angles C34_a 1.5259 (0.0159) H35A_a 0.9800 109.47 H35B_a 0.9800 109.47 109.47 H35C_a 0.9800 109.47 109.47 109.47 C35_a - C34_a H35A_a H35B_a C36_a - Distance Angles C34_a 1.3566 (0.0171) H36A_a 0.9800 109.47 H36B_a 0.9800 109.47 109.47 H36C_a 0.9800 109.47 109.47 109.47 C36_a - C34_a H36A_a H36B_a O3_a - Distance Angles P3_a 1.5050 (0.0106) Ho1 2.1779 (0.0184) 141.91 (1.46) O3_a - P3_a P3_a - Distance Angles O3_a 1.5050 (0.0106) C33_a 1.7996 (0.0126) 109.97 (1.04) C25_a 1.8138 (0.0120) 111.19 (0.99) 108.62 (0.83) C29_a 1.8251 (0.0114) 111.41 (0.98) 106.08 (0.82) 109.40 (0.89) P3_a - O3_a C33_a C25_a C125_b - Distance Angles C126_b 1.5269 (0.0163) P103_b 1.7998 (0.0138) 118.56 (1.47) H12O_b 0.9900 107.67 107.67 H12P_b 0.9900 107.67 107.67 107.08 C125_b - C126_b P103_b H12O_b C126_b - Distance Angles C127_b 1.4377 (0.0178) C128_b 1.5014 (0.0174) 107.03 (1.89) C125_b 1.5269 (0.0163) 116.25 (2.05) 110.96 (1.92) H126_b 1.0000 107.41 107.41 107.41 C126_b - C127_b C128_b C125_b C127_b - Distance Angles C126_b 1.4377 (0.0178) H12Q_b 0.9800 109.47 H12R_b 0.9800 109.47 109.47 H12S_b 0.9800 109.47 109.47 109.47 C127_b - C126_b H12Q_b H12R_b C128_b - Distance Angles C126_b 1.5014 (0.0174) H12T_b 0.9800 109.47 H12U_b 0.9800 109.47 109.47 H12V_b 0.9800 109.47 109.47 109.47 C128_b - C126_b H12T_b H12U_b C129_b - Distance Angles C130_b 1.5117 (0.0159) P103_b 1.8280 (0.0134) 117.26 (1.30) H12W_b 0.9900 107.99 107.98 H12$_b 0.9900 107.99 107.98 107.24 C129_b - C130_b P103_b H12W_b C130_b - Distance Angles C132_b 1.4313 (0.0175) C131_b 1.4974 (0.0168) 113.34 (1.61) C129_b 1.5117 (0.0160) 111.93 (1.92) 109.97 (1.62) H130_b 1.0000 107.08 107.08 107.08 C130_b - C132_b C131_b C129_b C131_b - Distance Angles C130_b 1.4974 (0.0168) H13C_b 0.9800 109.47 H13D_b 0.9800 109.47 109.47 H13E_b 0.9800 109.47 109.47 109.47 C131_b - C130_b H13C_b H13D_b C132_b - Distance Angles C130_b 1.4313 (0.0175) H13F_b 0.9800 109.47 H13G_b 0.9800 109.47 109.47 H13H_b 0.9800 109.47 109.47 109.47 C132_b - C130_b H13F_b H13G_b C133_b - Distance Angles C134_b 1.5331 (0.0175) P103_b 1.7836 (0.0136) 120.91 (1.31) H13I_b 0.9900 107.10 107.10 H13J_b 0.9900 107.10 107.10 106.79 C133_b - C134_b P103_b H13I_b C134_b - Distance Angles C136_b 1.3552 (0.0174) C135_b 1.5139 (0.0175) 109.67 (1.94) C133_b 1.5331 (0.0174) 120.93 (1.92) 107.78 (1.79) H134_b 1.0000 105.81 105.81 105.81 C134_b - C136_b C135_b C133_b C135_b - Distance Angles C134_b 1.5139 (0.0175) H13K_b 0.9800 109.47 H13L_b 0.9800 109.47 109.47 H13M_b 0.9800 109.47 109.47 109.47 C135_b - C134_b H13K_b H13L_b C136_b - Distance Angles C134_b 1.3552 (0.0174) H13N_b 0.9800 109.47 H13O_b 0.9800 109.47 109.47 H13P_b 0.9800 109.47 109.47 109.47 C136_b - C134_b H13N_b H13O_b O103_b - Distance Angles P103_b 1.5079 (0.0122) Ho1 2.4462 (0.0226) 154.04 (2.04) O103_b - P103_b P103_b - Distance Angles O103_b 1.5079 (0.0122) C133_b 1.7836 (0.0136) 111.75 (1.32) C125_b 1.7998 (0.0138) 113.01 (1.38) 109.98 (1.13) C129_b 1.8280 (0.0134) 108.82 (1.33) 106.75 (1.07) 106.18 (1.17) P103_b - O103_b C133_b C125_b N11 - Distance Angles O13 1.1961 (0.0086) O12 1.2664 (0.0079) 122.41 (0.69) O11 1.2951 (0.0082) 122.24 (0.66) 115.26 (0.65) Ho1 2.9032 (0.0072) 177.76 (0.69) 56.38 (0.36) 59.12 (0.36) N11 - O13 O12 O11 O11 - Distance Angles N11 1.2951 (0.0082) Ho1 2.4993 (0.0053) 94.47 (0.40) O11 - N11 O12 - Distance Angles N11 1.2664 (0.0079) Ho1 2.4414 (0.0048) 98.03 (0.42) O12 - N11 O13 - Distance Angles N11 1.1961 (0.0086) O13 - N21 - Distance Angles O23 1.2211 (0.0081) O21 1.2639 (0.0088) 122.69 (0.74) O22 1.2934 (0.0087) 122.36 (0.79) 114.95 (0.62) Ho1 2.8951 (0.0067) 176.15 (0.58) 58.48 (0.35) 56.56 (0.37) N21 - O23 O21 O22 O21 - Distance Angles N21 1.2639 (0.0088) Ho1 2.4805 (0.0052) 95.78 (0.42) O21 - N21 O22 - Distance Angles N21 1.2934 (0.0087) Ho1 2.4347 (0.0060) 97.12 (0.46) O22 - N21 O23 - Distance Angles N21 1.2211 (0.0081) O23 - N31 - Distance Angles O33 1.2100 (0.0074) O32 1.2507 (0.0096) 122.27 (0.73) O31 1.2815 (0.0086) 121.12 (0.78) 116.61 (0.55) Ho1 2.9060 (0.0059) 175.08 (0.65) 60.44 (0.33) 56.38 (0.31) N31 - O33 O32 O31 O31 - Distance Angles N31 1.2815 (0.0086) Ho1 2.4418 (0.0047) 97.71 (0.42) O31 - N31 O32 - Distance Angles N31 1.2507 (0.0096) Ho1 2.5344 (0.0047) 94.14 (0.42) O32 - N31 O33 - Distance Angles N31 1.2100 (0.0074) O33 - FMAP and GRID set by program FMAP 2 3 26 GRID -0.543 -2 -2 0.543 2 2 R1 = 0.0739 for 6572 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.97 at 0.4855 0.9711 0.0994 [ 0.93 A from HO1 ] Deepest hole -1.91 at 0.4801 0.0219 0.1038 [ 0.88 A from HO1 ] Mean = 0.00, Rms deviation from mean = 0.10 e/A^3, Highest memory used = 11249 / 36121 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.4855 -0.0289 0.0994 1.00000 0.05 0.97 0.93 HO1 1.60 O11 1.92 O12 1.97 O3 Q2 1 0.5739 -0.0190 0.0983 1.00000 0.05 0.82 0.75 HO1 1.53 O2 1.68 O102 2.15 O22 Q3 1 0.5408 -0.2267 0.1697 1.00000 0.05 0.72 0.55 C22 0.82 H122 0.87 C24 1.07 H22 Q4 1 0.5907 0.0358 0.0977 1.00000 0.05 0.64 0.97 HO1 1.48 O22 2.10 O21 2.12 N21 Q5 1 0.5244 -0.0232 -0.0436 1.00000 0.05 0.63 1.31 H5A 1.61 H2 2.05 C5 2.07 H9A Shortest distances between peaks (including symmetry equivalents) 2 4 0.88 1 2 1.36 1 4 1.89 Time profile in seconds ----------------------- 0.08: Read and process instructions 0.00: Fit rigid groups 0.03: Interpret restraints etc. 0.03: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.03: Analyse other restraints etc. 13.27: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.02: OSF, H-atoms from difference map 0.06: Set up l.s. refinement 0.00: Generate idealized H-atoms 226.69: Structure factors and derivatives 135.91: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.92: Apply other restraints 15.45: Solve l.s. equations 0.00: Generate HTAB table 0.20: Other dependent quantities, CIF, tables 0.23: Analysis of variance 0.13: Merge reflections for Fourier and .fcf 0.25: Fourier summations 0.25: Peaksearch 0.02: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2009src1247 finished at 12:54:49 Total CPU time: 393.0 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++