+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2008src0844 started at 12:33:25 on 15-Aug-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008src0844m in P2(1)/c CELL 0.71073 26.8727 11.8039 12.7914 90.000 100.374 90.000 ZERR 8.00 0.0005 0.0002 0.0003 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O UNIT 192 184 8 40 V = 3991.14 F(000) = 1712.0 Mu = 0.09 mm-1 Cell Wt = 3243.47 Rho = 1.349 MERG 2 OMIT -3.00 55.00 OMIT -6 1 2 OMIT 0 2 0 OMIT 4 0 2 OMIT 2 2 2 OMIT -6 0 6 SHEL 7 0.77 FMAP 2 PLAN 5 SIZE 0.15 0.35 0.44 ACTA BOND $H WGHT 0.03970 1.27520 L.S. 12 TEMP -153.00 FVAR 0.50719 MOLE 1 C1 1 0.110082 0.207875 0.851361 11.00000 0.01595 0.01846 = 0.01877 -0.00201 0.00073 -0.00141 C2 1 0.069723 0.370351 0.773524 11.00000 0.01679 0.01800 = 0.01652 -0.00139 0.00182 -0.00131 C3 1 0.110779 0.344076 0.709758 11.00000 0.01777 0.01976 = 0.01335 -0.00124 0.00191 0.00069 AFIX 13 H3 2 0.097089 0.337954 0.631919 11.00000 -1.20000 AFIX 0 C4 1 0.134901 0.232145 0.756493 11.00000 0.01633 0.01834 = 0.01474 -0.00301 0.00148 0.00127 AFIX 13 H4 2 0.130614 0.168919 0.703596 11.00000 -1.20000 AFIX 0 C5 1 0.190931 0.267500 0.792143 11.00000 0.01735 0.01575 = 0.01574 -0.00225 0.00289 0.00172 C6 1 0.214399 0.286195 0.691985 11.00000 0.01957 0.02670 = 0.01804 -0.00106 0.00621 0.00236 AFIX 23 H6A 2 0.203953 0.226314 0.638328 11.00000 -1.20000 H6B 2 0.251794 0.289019 0.709553 11.00000 -1.20000 AFIX 0 C7 1 0.191878 0.402277 0.653398 11.00000 0.01897 0.02566 = 0.01672 -0.00016 0.00505 -0.00054 AFIX 23 H7A 2 0.218609 0.460511 0.656381 11.00000 -1.20000 H7B 2 0.172459 0.397690 0.580007 11.00000 -1.20000 AFIX 0 C8 1 0.157005 0.427521 0.733935 11.00000 0.01714 0.01990 = 0.01186 0.00058 0.00121 0.00002 C9 1 0.222476 0.194594 0.875849 11.00000 0.01582 0.02098 = 0.01774 -0.00207 0.00627 0.00117 C10 1 0.251840 0.004802 0.909664 11.00000 0.02563 0.02255 = 0.01983 0.00297 0.00305 0.00801 AFIX 23 H10A 2 0.236447 -0.070849 0.893607 11.00000 -1.20000 H10B 2 0.249545 0.023977 0.983992 11.00000 -1.20000 AFIX 0 C11 1 0.306653 0.001118 0.897995 11.00000 0.02490 0.03519 = 0.02316 -0.00430 0.00193 0.01016 AFIX 137 H11A 2 0.309003 -0.020432 0.825055 11.00000 -1.50000 H11B 2 0.324692 -0.054638 0.947631 11.00000 -1.50000 H11C 2 0.321894 0.076029 0.913714 11.00000 -1.50000 AFIX 0 C12 1 0.043438 0.290548 0.938076 11.00000 0.01508 0.02926 = 0.01764 0.00458 0.00387 0.00469 C13 1 0.013778 0.197215 0.951360 11.00000 0.02161 0.03635 = 0.02580 0.00313 0.00404 -0.00279 AFIX 43 H13 2 0.011300 0.135031 0.903552 11.00000 -1.20000 AFIX 0 C14 1 -0.012302 0.196492 1.036197 11.00000 0.02036 0.05509 = 0.03088 0.01247 0.00544 -0.00579 AFIX 43 H14 2 -0.032303 0.132723 1.047194 11.00000 -1.20000 AFIX 0 C15 1 -0.009220 0.288025 1.104388 11.00000 0.01835 0.06305 = 0.02254 0.01167 0.00836 0.00978 AFIX 43 H15 2 -0.027105 0.286813 1.162031 11.00000 -1.20000 AFIX 0 C16 1 0.019700 0.381248 1.089251 11.00000 0.02912 0.04325 = 0.02287 0.00078 0.00694 0.01574 AFIX 43 H16 2 0.021142 0.444560 1.135552 11.00000 -1.20000 AFIX 0 C17 1 0.046820 0.382410 1.005863 11.00000 0.02427 0.02768 = 0.02294 0.00267 0.00612 0.00589 AFIX 43 H17 2 0.067348 0.445606 0.995870 11.00000 -1.20000 AFIX 0 C18 1 0.144423 0.550063 0.746656 11.00000 0.01519 0.01978 = 0.02062 0.00007 0.00307 -0.00264 C19 1 0.149109 0.600326 0.845827 11.00000 0.02183 0.02412 = 0.01898 0.00025 0.00318 0.00393 AFIX 43 H19 2 0.160088 0.556488 0.907985 11.00000 -1.20000 AFIX 0 C20 1 0.137851 0.714539 0.855042 11.00000 0.02261 0.02522 = 0.02749 -0.00580 0.00551 0.00180 AFIX 43 H20 2 0.142120 0.748147 0.923562 11.00000 -1.20000 AFIX 0 C21 1 0.120476 0.780355 0.765857 11.00000 0.01733 0.01921 = 0.03726 0.00061 0.00796 -0.00222 C22 1 0.115900 0.728807 0.666958 11.00000 0.03258 0.02137 = 0.03002 0.00837 0.00407 -0.00103 AFIX 43 H22 2 0.104175 0.772129 0.604811 11.00000 -1.20000 AFIX 0 C23 1 0.128033 0.615651 0.656752 11.00000 0.03484 0.02323 = 0.01997 0.00013 0.00386 -0.00163 AFIX 43 H23 2 0.125137 0.582828 0.588109 11.00000 -1.20000 AFIX 0 C24 1 0.105859 0.902623 0.776066 11.00000 0.03420 0.02235 = 0.05212 0.00059 0.01477 0.00237 AFIX 137 H24A 2 0.070096 0.907102 0.782304 11.00000 -1.50000 H24B 2 0.111291 0.944631 0.712999 11.00000 -1.50000 H24C 2 0.126689 0.935616 0.839533 11.00000 -1.50000 AFIX 0 N1 3 0.072917 0.289203 0.854775 11.00000 0.01727 0.02031 = 0.01804 0.00046 0.00547 0.00166 O1 4 0.120275 0.132534 0.915667 11.00000 0.02457 0.02225 = 0.02455 0.00540 0.00468 0.00381 O2 4 0.039158 0.445930 0.759753 11.00000 0.02094 0.02203 = 0.02469 0.00200 0.00444 0.00468 O3 4 0.185458 0.380196 0.831486 11.00000 0.01696 0.01690 = 0.01390 -0.00133 0.00053 0.00202 O4 4 0.243919 0.227049 0.961211 11.00000 0.02796 0.02786 = 0.01764 -0.00369 -0.00185 0.00433 O5 4 0.223869 0.088674 0.838118 11.00000 0.02345 0.01920 = 0.01806 -0.00114 0.00134 0.00567 MOLE 2 C31 1 0.374016 0.751193 0.152389 11.00000 0.01588 0.01671 = 0.02414 0.00300 0.00455 0.00221 C32 1 0.426055 0.899846 0.225892 11.00000 0.01610 0.01875 = 0.01816 0.00290 0.00065 0.00233 C33 1 0.385446 0.890563 0.293546 11.00000 0.01742 0.01946 = 0.01624 0.00224 0.00273 0.00021 AFIX 13 H33 2 0.400340 0.884200 0.370804 11.00000 -1.20000 AFIX 0 C34 1 0.354677 0.784098 0.252598 11.00000 0.01676 0.01926 = 0.01800 0.00353 0.00298 0.00067 AFIX 13 H34 2 0.358314 0.721724 0.306340 11.00000 -1.20000 AFIX 0 C35 1 0.300347 0.831857 0.227001 11.00000 0.01696 0.01763 = 0.01641 0.00432 0.00392 0.00010 C36 1 0.283361 0.862465 0.332611 11.00000 0.01863 0.02692 = 0.01749 0.00006 0.00544 -0.00041 AFIX 23 H36A 2 0.246304 0.873845 0.322528 11.00000 -1.20000 H36B 2 0.293546 0.803525 0.387346 11.00000 -1.20000 AFIX 0 C37 1 0.312293 0.974286 0.361860 11.00000 0.01964 0.02616 = 0.01728 -0.00096 0.00498 0.00113 AFIX 23 H37A 2 0.288761 1.038891 0.361389 11.00000 -1.20000 H37B 2 0.334415 0.969304 0.432511 11.00000 -1.20000 AFIX 0 C38 1 0.343568 0.985222 0.272496 11.00000 0.01650 0.02131 = 0.01307 -0.00070 0.00075 0.00052 C39 1 0.262995 0.763735 0.149678 11.00000 0.01585 0.01899 = 0.02004 0.00268 0.00509 0.00139 C40 1 0.219130 0.586861 0.132622 11.00000 0.02156 0.02383 = 0.02184 0.00185 0.00068 -0.00652 AFIX 23 H40A 2 0.195741 0.627668 0.076487 11.00000 -1.20000 H40B 2 0.198641 0.546015 0.177565 11.00000 -1.20000 AFIX 0 C41 1 0.249820 0.503753 0.082632 11.00000 0.03330 0.02811 = 0.02519 -0.00293 0.00934 -0.00541 AFIX 137 H41A 2 0.270555 0.544480 0.039279 11.00000 -1.50000 H41B 2 0.227148 0.451317 0.037540 11.00000 -1.50000 H41C 2 0.271846 0.461060 0.138354 11.00000 -1.50000 AFIX 0 C42 1 0.445872 0.802137 0.063696 11.00000 0.01519 0.02647 = 0.01951 -0.00255 0.00435 -0.00260 C43 1 0.449926 0.889119 -0.006492 11.00000 0.02216 0.02962 = 0.02721 0.00250 0.00587 -0.00040 AFIX 43 H43 2 0.433298 0.959305 -0.000941 11.00000 -1.20000 AFIX 0 C44 1 0.478705 0.872600 -0.085512 11.00000 0.02767 0.04603 = 0.02436 0.00400 0.00790 -0.00803 AFIX 43 H44 2 0.482333 0.932368 -0.133309 11.00000 -1.20000 AFIX 0 C45 1 0.501998 0.769680 -0.094684 11.00000 0.01840 0.05445 = 0.02525 -0.01214 0.00772 -0.00695 AFIX 43 H45 2 0.521119 0.758447 -0.149476 11.00000 -1.20000 AFIX 0 C46 1 0.497529 0.682724 -0.024076 11.00000 0.01967 0.03861 = 0.03356 -0.01250 0.00425 0.00189 AFIX 43 H46 2 0.513408 0.611853 -0.030791 11.00000 -1.20000 AFIX 0 C47 1 0.469791 0.699256 0.056606 11.00000 0.02088 0.02501 = 0.02793 -0.00368 0.00456 -0.00127 AFIX 43 H47 2 0.467291 0.640619 0.106268 11.00000 -1.20000 AFIX 0 C48 1 0.359987 1.103054 0.250183 11.00000 0.01666 0.01839 = 0.02006 -0.00117 0.00474 0.00245 C49 1 0.343985 1.154232 0.152812 11.00000 0.02445 0.02471 = 0.01947 -0.00119 0.00262 -0.00382 AFIX 43 H49 2 0.323195 1.113424 0.097492 11.00000 -1.20000 AFIX 0 C50 1 0.358057 1.265054 0.135056 11.00000 0.02754 0.02478 = 0.02172 0.00457 0.00333 -0.00193 AFIX 43 H50 2 0.346576 1.298922 0.067656 11.00000 -1.20000 AFIX 0 C51 1 0.388407 1.326797 0.213565 11.00000 0.01769 0.01929 = 0.03165 -0.00010 0.00500 0.00217 C52 1 0.404265 1.275008 0.311530 11.00000 0.03054 0.02362 = 0.02894 -0.00499 -0.00638 -0.00357 AFIX 43 H52 2 0.425071 1.315957 0.366721 11.00000 -1.20000 AFIX 0 C53 1 0.390327 1.164823 0.330295 11.00000 0.03326 0.02558 = 0.02170 0.00165 -0.00311 -0.00061 AFIX 43 H53 2 0.401480 1.131265 0.397963 11.00000 -1.20000 AFIX 0 C54 1 0.404249 1.446301 0.193752 11.00000 0.02971 0.02074 = 0.04369 0.00027 0.00489 -0.00175 AFIX 137 H54A 2 0.389349 1.468799 0.121103 11.00000 -1.50000 H54B 2 0.441212 1.450093 0.202919 11.00000 -1.50000 H54C 2 0.392483 1.497672 0.244357 11.00000 -1.50000 AFIX 0 N31 3 0.416183 0.817785 0.145584 11.00000 0.01645 0.01931 = 0.01975 -0.00029 0.00599 -0.00146 O31 4 0.356556 0.680718 0.087571 11.00000 0.02311 0.02235 = 0.03260 -0.00670 0.00823 -0.00389 O32 4 0.461330 0.964710 0.236994 11.00000 0.01949 0.02500 = 0.02664 -0.00149 0.00618 -0.00455 O33 4 0.309311 0.939819 0.181648 11.00000 0.01799 0.01655 = 0.01509 0.00122 0.00095 -0.00092 O34 4 0.245037 0.791555 0.060637 11.00000 0.03272 0.02739 = 0.02062 0.00606 -0.00421 -0.00604 O35 4 0.252297 0.668025 0.197507 11.00000 0.02150 0.01956 = 0.01882 0.00227 0.00195 -0.00471 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 Covalent radii and connectivity table for 2008src0844m in P2(1)/c C 0.770 H 0.320 N 0.700 O 0.660 C1 - O1 N1 C4 C2 - O2 N1 C3 C3 - C2 C4 C8 C4 - C1 C3 C5 C5 - O3 C9 C6 C4 C6 - C5 C7 C7 - C8 C6 C8 - O3 C18 C7 C3 C9 - O4 O5 C5 C10 - O5 C11 C11 - C10 C12 - C17 C13 N1 C13 - C12 C14 C14 - C15 C13 C15 - C16 C14 C16 - C15 C17 C17 - C12 C16 C18 - C19 C23 C8 C19 - C18 C20 C20 - C21 C19 C21 - C22 C20 C24 C22 - C23 C21 C23 - C22 C18 C24 - C21 N1 - C1 C2 C12 O1 - C1 O2 - C2 O3 - C5 C8 O4 - C9 O5 - C9 C10 C31 - O31 N31 C34 C32 - O32 N31 C33 C33 - C32 C34 C38 C34 - C31 C33 C35 C35 - O33 C39 C34 C36 C36 - C37 C35 C37 - C38 C36 C38 - O33 C48 C37 C33 C39 - O34 O35 C35 C40 - O35 C41 C41 - C40 C42 - C43 C47 N31 C43 - C42 C44 C44 - C45 C43 C45 - C44 C46 C46 - C45 C47 C47 - C42 C46 C48 - C49 C53 C38 C49 - C48 C50 C50 - C51 C49 C51 - C50 C52 C54 C52 - C53 C51 C53 - C52 C48 C54 - C51 N31 - C31 C32 C42 O31 - C31 O32 - C32 O33 - C35 C38 O34 - C39 O35 - C39 C40 h k l Fo^2 Sigma Why rejected 15 0 1 24.72 3.36 observed but should be systematically absent 15 0 1 32.64 6.32 observed but should be systematically absent 40518 Reflections read, of which 1171 rejected -34 =< h =< 34, -15 =< k =< 14, -16 =< l =< 16, Max. 2-theta = 54.97 2 Systematic absence violations 0 Inconsistent equivalents 9135 Unique reflections, of which 0 suppressed R(int) = 0.0465 R(sigma) = 0.0452 Friedel opposites merged Maximum memory for data reduction = 5050 / 91051 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 = 6576 / 729860 wR2 = 0.1025 before cycle 1 for 9135 data and 545 / 545 parameters GooF = S = 1.037; Restrained GooF = 1.037 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0397 * P )^2 + 1.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.50719 0.00056 -0.003 OSF Mean shift/esd = 0.004 Maximum = 0.018 for x O35 Max. shift = 0.000 A for H54C Max. dU = 0.000 for C13 Least-squares cycle 2 Maximum vector length = 511 Memory required = 6576 / 729860 wR2 = 0.1025 before cycle 2 for 9135 data and 545 / 545 parameters GooF = S = 1.037; Restrained GooF = 1.037 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0397 * P )^2 + 1.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.50719 0.00056 -0.005 OSF Mean shift/esd = 0.001 Maximum = 0.006 for x O35 Max. shift = 0.000 A for H54C Max. dU = 0.000 for C13 Least-squares cycle 3 Maximum vector length = 511 Memory required = 6576 / 729860 wR2 = 0.1025 before cycle 3 for 9135 data and 545 / 545 parameters GooF = S = 1.037; Restrained GooF = 1.037 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0397 * P )^2 + 1.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.50719 0.00056 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for y C54 Max. shift = 0.000 A for H54C Max. dU = 0.000 for C8 Least-squares cycle 4 Maximum vector length = 511 Memory required = 6576 / 729860 wR2 = 0.1025 before cycle 4 for 9135 data and 545 / 545 parameters GooF = S = 1.037; Restrained GooF = 1.037 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0397 * P )^2 + 1.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.50719 0.00056 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z C17 Max. shift = 0.000 A for H54B Max. dU = 0.000 for C21 Least-squares cycle 5 Maximum vector length = 511 Memory required = 6576 / 729860 wR2 = 0.1025 before cycle 5 for 9135 data and 545 / 545 parameters GooF = S = 1.037; Restrained GooF = 1.037 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0397 * P )^2 + 1.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.50719 0.00056 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x O33 Max. shift = 0.000 A for H54B Max. dU = 0.000 for C47 Least-squares cycle 6 Maximum vector length = 511 Memory required = 6576 / 729860 wR2 = 0.1025 before cycle 6 for 9135 data and 545 / 545 parameters GooF = S = 1.037; Restrained GooF = 1.037 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0397 * P )^2 + 1.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.50718 0.00056 -0.001 OSF Mean shift/esd = 0.000 Maximum = -0.001 for OSF Max. shift = 0.000 A for C47 Max. dU = 0.000 for C41 Least-squares cycle 7 Maximum vector length = 511 Memory required = 6576 / 729860 wR2 = 0.1025 before cycle 7 for 9135 data and 545 / 545 parameters GooF = S = 1.037; Restrained GooF = 1.037 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0397 * P )^2 + 1.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.50719 0.00056 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z C17 Max. shift = 0.000 A for C23 Max. dU = 0.000 for C13 Least-squares cycle 8 Maximum vector length = 511 Memory required = 6576 / 729860 wR2 = 0.1025 before cycle 8 for 9135 data and 545 / 545 parameters GooF = S = 1.037; Restrained GooF = 1.037 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0397 * P )^2 + 1.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.50719 0.00056 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z C17 Max. shift = 0.000 A for H24B Max. dU = 0.000 for C44 Least-squares cycle 9 Maximum vector length = 511 Memory required = 6576 / 729860 wR2 = 0.1025 before cycle 9 for 9135 data and 545 / 545 parameters GooF = S = 1.037; Restrained GooF = 1.037 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0397 * P )^2 + 1.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.50718 0.00056 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z C17 Max. shift = 0.000 A for C52 Max. dU = 0.000 for C23 Least-squares cycle 10 Maximum vector length = 511 Memory required = 6576 / 729860 wR2 = 0.1025 before cycle 10 for 9135 data and 545 / 545 parameters GooF = S = 1.037; Restrained GooF = 1.037 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0397 * P )^2 + 1.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.50719 0.00056 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z C17 Max. shift = 0.000 A for C47 Max. dU = 0.000 for C45 Least-squares cycle 11 Maximum vector length = 511 Memory required = 6576 / 729860 wR2 = 0.1025 before cycle 11 for 9135 data and 545 / 545 parameters GooF = S = 1.037; Restrained GooF = 1.037 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0397 * P )^2 + 1.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.50719 0.00056 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z C17 Max. shift = 0.000 A for C19 Max. dU = 0.000 for C10 Least-squares cycle 12 Maximum vector length = 511 Memory required = 6576 / 729860 wR2 = 0.1025 before cycle 12 for 9135 data and 545 / 545 parameters GooF = S = 1.037; Restrained GooF = 1.037 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0397 * P )^2 + 1.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.50719 0.00056 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z C17 Max. shift = 0.000 A for C52 Max. dU = 0.000 for C53 No correlation matrix elements larger than 0.500 Idealized hydrogen atom generation before cycle 13 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H3 0.0971 0.3380 0.6319 13 1.000 0.000 C3 C2 C4 C8 H4 0.1306 0.1689 0.7036 13 1.000 0.000 C4 C1 C3 C5 H6A 0.2040 0.2263 0.6383 23 0.990 0.000 C6 C5 C7 H6B 0.2518 0.2890 0.7096 23 0.990 0.000 C6 C5 C7 H7A 0.2186 0.4605 0.6564 23 0.990 0.000 C7 C8 C6 H7B 0.1725 0.3977 0.5800 23 0.990 0.000 C7 C8 C6 H10A 0.2364 -0.0708 0.8936 23 0.990 0.000 C10 O5 C11 H10B 0.2495 0.0240 0.9840 23 0.990 0.000 C10 O5 C11 H11A 0.3090 -0.0204 0.8251 137 0.980 0.000 C11 C10 H11A H11B 0.3247 -0.0546 0.9476 137 0.980 0.000 C11 C10 H11A H11C 0.3219 0.0760 0.9137 137 0.980 0.000 C11 C10 H11A H13 0.0113 0.1350 0.9036 43 0.950 0.000 C13 C12 C14 H14 -0.0323 0.1327 1.0472 43 0.950 0.000 C14 C15 C13 H15 -0.0271 0.2868 1.1620 43 0.950 0.000 C15 C16 C14 H16 0.0211 0.4446 1.1355 43 0.950 0.000 C16 C15 C17 H17 0.0673 0.4456 0.9959 43 0.950 0.000 C17 C12 C16 H19 0.1601 0.5565 0.9080 43 0.950 0.000 C19 C18 C20 H20 0.1421 0.7481 0.9236 43 0.950 0.000 C20 C21 C19 H22 0.1042 0.7721 0.6048 43 0.950 0.000 C22 C23 C21 H23 0.1251 0.5828 0.5881 43 0.950 0.000 C23 C22 C18 H24A 0.0701 0.9071 0.7823 137 0.980 0.000 C24 C21 H24A H24B 0.1113 0.9446 0.7130 137 0.980 0.000 C24 C21 H24A H24C 0.1267 0.9356 0.8395 137 0.980 0.000 C24 C21 H24A H33 0.4003 0.8842 0.3708 13 1.000 0.000 C33 C32 C34 C38 H34 0.3583 0.7217 0.3063 13 1.000 0.000 C34 C31 C33 C35 H36A 0.2463 0.8738 0.3225 23 0.990 0.000 C36 C37 C35 H36B 0.2935 0.8035 0.3873 23 0.990 0.000 C36 C37 C35 H37A 0.2888 1.0389 0.3614 23 0.990 0.000 C37 C38 C36 H37B 0.3344 0.9693 0.4325 23 0.990 0.000 C37 C38 C36 H40A 0.1957 0.6277 0.0765 23 0.990 0.000 C40 O35 C41 H40B 0.1986 0.5460 0.1776 23 0.990 0.000 C40 O35 C41 H41A 0.2706 0.5445 0.0393 137 0.980 0.000 C41 C40 H41A H41B 0.2271 0.4513 0.0375 137 0.980 0.000 C41 C40 H41A H41C 0.2718 0.4611 0.1384 137 0.980 0.000 C41 C40 H41A H43 0.4333 0.9593 -0.0009 43 0.950 0.000 C43 C42 C44 H44 0.4823 0.9324 -0.1333 43 0.950 0.000 C44 C45 C43 H45 0.5211 0.7584 -0.1495 43 0.950 0.000 C45 C44 C46 H46 0.5134 0.6119 -0.0308 43 0.950 0.000 C46 C45 C47 H47 0.4673 0.6406 0.1063 43 0.950 0.000 C47 C42 C46 H49 0.3232 1.1134 0.0975 43 0.950 0.000 C49 C48 C50 H50 0.3466 1.2989 0.0677 43 0.950 0.000 C50 C51 C49 H52 0.4251 1.3160 0.3667 43 0.950 0.000 C52 C53 C51 H53 0.4015 1.1313 0.3980 43 0.950 0.000 C53 C52 C48 H54A 0.3893 1.4688 0.1211 137 0.980 0.000 C54 C51 H54A H54B 0.4412 1.4501 0.2029 137 0.980 0.000 C54 C51 H54A H54C 0.3925 1.4977 0.2444 137 0.980 0.000 C54 C51 H54A 2008src0844m in P2(1)/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.11008 0.20787 0.85136 1.00000 0.01595 0.01846 0.01877 -0.00201 0.00073 -0.00141 0.01802 0.00249 0.00005 0.00012 0.00011 0.00000 0.00065 0.00069 0.00069 0.00056 0.00055 0.00054 0.00028 C2 0.06972 0.37035 0.77352 1.00000 0.01679 0.01800 0.01652 -0.00139 0.00181 -0.00132 0.01725 0.00247 0.00005 0.00011 0.00011 0.00000 0.00065 0.00068 0.00067 0.00053 0.00054 0.00055 0.00028 C3 0.11078 0.34408 0.70976 1.00000 0.01777 0.01976 0.01334 -0.00124 0.00191 0.00069 0.01707 0.00250 0.00005 0.00011 0.00011 0.00000 0.00065 0.00070 0.00065 0.00052 0.00053 0.00055 0.00028 H3 0.09709 0.33795 0.63192 1.00000 0.02048 0.00000 0.00000 C4 0.13490 0.23214 0.75649 1.00000 0.01633 0.01834 0.01474 -0.00301 0.00148 0.00127 0.01663 0.00247 0.00005 0.00011 0.00010 0.00000 0.00064 0.00068 0.00066 0.00052 0.00053 0.00054 0.00028 H4 0.13061 0.16892 0.70360 1.00000 0.01996 0.00000 0.00000 C5 0.19093 0.26750 0.79214 1.00000 0.01735 0.01575 0.01574 -0.00226 0.00289 0.00172 0.01629 0.00246 0.00005 0.00011 0.00011 0.00000 0.00065 0.00066 0.00066 0.00052 0.00054 0.00053 0.00028 C6 0.21440 0.28619 0.69199 1.00000 0.01957 0.02670 0.01804 -0.00106 0.00621 0.00236 0.02108 0.00274 0.00005 0.00012 0.00011 0.00000 0.00069 0.00078 0.00071 0.00058 0.00058 0.00059 0.00030 H6A 0.20395 0.22631 0.63833 1.00000 0.02530 0.00000 0.00000 H6B 0.25179 0.28902 0.70955 1.00000 0.02530 0.00000 0.00000 C7 0.19188 0.40228 0.65340 1.00000 0.01897 0.02566 0.01672 -0.00016 0.00505 -0.00054 0.02022 0.00270 0.00005 0.00012 0.00011 0.00000 0.00069 0.00076 0.00068 0.00057 0.00057 0.00058 0.00030 H7A 0.21861 0.46051 0.65638 1.00000 0.02426 0.00000 0.00000 H7B 0.17246 0.39769 0.58001 1.00000 0.02426 0.00000 0.00000 C8 0.15700 0.42752 0.73393 1.00000 0.01714 0.01990 0.01186 0.00058 0.00121 0.00002 0.01648 0.00247 0.00005 0.00011 0.00010 0.00000 0.00065 0.00070 0.00064 0.00052 0.00053 0.00055 0.00028 C9 0.22248 0.19459 0.87585 1.00000 0.01582 0.02097 0.01774 -0.00207 0.00627 0.00117 0.01777 0.00256 0.00005 0.00012 0.00011 0.00000 0.00065 0.00071 0.00069 0.00055 0.00055 0.00055 0.00028 C10 0.25184 0.00480 0.90967 1.00000 0.02564 0.02255 0.01982 0.00297 0.00305 0.00801 0.02280 0.00286 0.00005 0.00012 0.00011 0.00000 0.00076 0.00075 0.00074 0.00058 0.00061 0.00060 0.00031 H10A 0.23645 -0.07085 0.89361 1.00000 0.02736 0.00000 0.00000 H10B 0.24954 0.02398 0.98399 1.00000 0.02736 0.00000 0.00000 C11 0.30665 0.00112 0.89799 1.00000 0.02490 0.03519 0.02316 -0.00430 0.00193 0.01016 0.02805 0.00294 0.00006 0.00014 0.00012 0.00000 0.00078 0.00089 0.00079 0.00066 0.00064 0.00067 0.00035 H11A 0.30900 -0.02043 0.82505 1.00000 0.04207 0.00000 0.00000 H11B 0.32469 -0.05464 0.94763 1.00000 0.04207 0.00000 0.00000 H11C 0.32189 0.07603 0.91372 1.00000 0.04207 0.00000 0.00000 C12 0.04344 0.29055 0.93808 1.00000 0.01508 0.02925 0.01765 0.00458 0.00387 0.00469 0.02054 0.00273 0.00005 0.00013 0.00011 0.00000 0.00065 0.00078 0.00070 0.00058 0.00056 0.00058 0.00030 C13 0.01378 0.19722 0.95136 1.00000 0.02161 0.03634 0.02579 0.00313 0.00404 -0.00279 0.02794 0.00299 0.00006 0.00014 0.00012 0.00000 0.00074 0.00090 0.00081 0.00067 0.00064 0.00067 0.00034 H13 0.01130 0.13503 0.90355 1.00000 0.03353 0.00000 0.00000 C14 -0.01230 0.19649 1.03620 1.00000 0.02036 0.05509 0.03087 0.01246 0.00544 -0.00580 0.03534 0.00330 0.00006 0.00016 0.00013 0.00000 0.00077 0.00113 0.00092 0.00081 0.00069 0.00076 0.00041 H14 -0.03230 0.13273 1.04719 1.00000 0.04240 0.00000 0.00000 C15 -0.00922 0.28802 1.10439 1.00000 0.01835 0.06305 0.02254 0.01167 0.00836 0.00977 0.03407 0.00335 0.00006 0.00016 0.00013 0.00000 0.00074 0.00120 0.00082 0.00079 0.00064 0.00077 0.00041 H15 -0.02710 0.28681 1.16203 1.00000 0.04088 0.00000 0.00000 C16 0.01970 0.38125 1.08925 1.00000 0.02912 0.04324 0.02287 0.00078 0.00694 0.01574 0.03146 0.00325 0.00006 0.00015 0.00012 0.00000 0.00083 0.00099 0.00080 0.00070 0.00068 0.00075 0.00038 H16 0.02114 0.44456 1.13555 1.00000 0.03776 0.00000 0.00000 C17 0.04682 0.38241 1.00586 1.00000 0.02427 0.02768 0.02293 0.00266 0.00612 0.00589 0.02473 0.00291 0.00006 0.00013 0.00012 0.00000 0.00075 0.00081 0.00077 0.00062 0.00063 0.00063 0.00033 H17 0.06735 0.44561 0.99587 1.00000 0.02968 0.00000 0.00000 C18 0.14442 0.55006 0.74666 1.00000 0.01519 0.01978 0.02060 0.00007 0.00307 -0.00265 0.01855 0.00255 0.00005 0.00012 0.00011 0.00000 0.00064 0.00071 0.00071 0.00056 0.00056 0.00055 0.00029 C19 0.14911 0.60033 0.84583 1.00000 0.02183 0.02412 0.01899 0.00025 0.00319 0.00392 0.02171 0.00270 0.00005 0.00012 0.00011 0.00000 0.00072 0.00076 0.00071 0.00058 0.00059 0.00060 0.00031 H19 0.16009 0.55649 0.90798 1.00000 0.02605 0.00000 0.00000 C20 0.13785 0.71454 0.85504 1.00000 0.02260 0.02522 0.02748 -0.00580 0.00551 0.00180 0.02498 0.00282 0.00005 0.00013 0.00012 0.00000 0.00074 0.00078 0.00081 0.00063 0.00063 0.00062 0.00032 H20 0.14212 0.74815 0.92356 1.00000 0.02997 0.00000 0.00000 C21 0.12048 0.78035 0.76586 1.00000 0.01732 0.01921 0.03726 0.00062 0.00796 -0.00221 0.02422 0.00279 0.00005 0.00012 0.00013 0.00000 0.00069 0.00073 0.00090 0.00063 0.00064 0.00058 0.00033 C22 0.11590 0.72881 0.66696 1.00000 0.03258 0.02137 0.03002 0.00837 0.00407 -0.00103 0.02818 0.00299 0.00006 0.00013 0.00013 0.00000 0.00085 0.00077 0.00085 0.00064 0.00070 0.00066 0.00035 H22 0.10417 0.77213 0.60481 1.00000 0.03382 0.00000 0.00000 C23 0.12803 0.61565 0.65675 1.00000 0.03483 0.02323 0.01997 0.00013 0.00386 -0.00164 0.02614 0.00285 0.00006 0.00012 0.00012 0.00000 0.00086 0.00078 0.00074 0.00060 0.00066 0.00066 0.00033 H23 0.12514 0.58283 0.58811 1.00000 0.03137 0.00000 0.00000 C24 0.10586 0.90262 0.77606 1.00000 0.03420 0.02234 0.05211 0.00059 0.01477 0.00237 0.03535 0.00338 0.00006 0.00013 0.00015 0.00000 0.00091 0.00081 0.00113 0.00076 0.00083 0.00070 0.00040 H24A 0.07010 0.90710 0.78230 1.00000 0.05303 0.00000 0.00000 H24B 0.11129 0.94463 0.71300 1.00000 0.05303 0.00000 0.00000 H24C 0.12669 0.93562 0.83953 1.00000 0.05303 0.00000 0.00000 N1 0.07292 0.28920 0.85478 1.00000 0.01727 0.02030 0.01804 0.00046 0.00547 0.00167 0.01825 0.00214 0.00004 0.00010 0.00009 0.00000 0.00057 0.00060 0.00059 0.00047 0.00048 0.00047 0.00025 O1 0.12027 0.13253 0.91567 1.00000 0.02457 0.02225 0.02455 0.00540 0.00468 0.00381 0.02376 0.00191 0.00004 0.00008 0.00008 0.00000 0.00053 0.00053 0.00055 0.00043 0.00044 0.00043 0.00023 O2 0.03916 0.44593 0.75975 1.00000 0.02093 0.02203 0.02469 0.00200 0.00444 0.00469 0.02251 0.00187 0.00004 0.00008 0.00008 0.00000 0.00050 0.00053 0.00055 0.00042 0.00043 0.00043 0.00022 O3 0.18546 0.38020 0.83149 1.00000 0.01696 0.01689 0.01390 -0.00133 0.00053 0.00202 0.01620 0.00166 0.00003 0.00008 0.00007 0.00000 0.00046 0.00048 0.00046 0.00037 0.00037 0.00038 0.00020 O4 0.24392 0.22705 0.96121 1.00000 0.02796 0.02786 0.01764 -0.00370 -0.00186 0.00433 0.02522 0.00186 0.00004 0.00009 0.00008 0.00000 0.00056 0.00057 0.00052 0.00043 0.00044 0.00045 0.00024 O5 0.22387 0.08867 0.83812 1.00000 0.02345 0.01920 0.01806 -0.00114 0.00134 0.00567 0.02053 0.00179 0.00004 0.00008 0.00008 0.00000 0.00051 0.00050 0.00050 0.00039 0.00041 0.00041 0.00022 C31 0.37402 0.75119 0.15239 1.00000 0.01588 0.01672 0.02414 0.00300 0.00455 0.00221 0.01879 0.00266 0.00005 0.00012 0.00011 0.00000 0.00065 0.00068 0.00074 0.00057 0.00057 0.00055 0.00029 C32 0.42605 0.89985 0.22589 1.00000 0.01610 0.01875 0.01816 0.00290 0.00064 0.00233 0.01797 0.00259 0.00005 0.00012 0.00011 0.00000 0.00065 0.00069 0.00068 0.00054 0.00055 0.00055 0.00028 C33 0.38545 0.89056 0.29355 1.00000 0.01741 0.01946 0.01623 0.00225 0.00273 0.00021 0.01774 0.00257 0.00005 0.00011 0.00011 0.00000 0.00065 0.00070 0.00067 0.00053 0.00055 0.00054 0.00028 H33 0.40034 0.88420 0.37080 1.00000 0.02129 0.00000 0.00000 C34 0.35468 0.78410 0.25260 1.00000 0.01676 0.01926 0.01800 0.00354 0.00298 0.00068 0.01803 0.00255 0.00005 0.00012 0.00011 0.00000 0.00066 0.00070 0.00069 0.00054 0.00055 0.00054 0.00029 H34 0.35831 0.72172 0.30634 1.00000 0.02163 0.00000 0.00000 C35 0.30035 0.83186 0.22700 1.00000 0.01696 0.01763 0.01642 0.00432 0.00392 0.00010 0.01689 0.00253 0.00005 0.00011 0.00011 0.00000 0.00065 0.00067 0.00067 0.00053 0.00054 0.00054 0.00028 C36 0.28336 0.86246 0.33261 1.00000 0.01863 0.02692 0.01749 0.00006 0.00544 -0.00041 0.02074 0.00260 0.00005 0.00012 0.00011 0.00000 0.00068 0.00077 0.00069 0.00058 0.00057 0.00059 0.00030 H36A 0.24630 0.87384 0.32253 1.00000 0.02489 0.00000 0.00000 H36B 0.29355 0.80352 0.38734 1.00000 0.02489 0.00000 0.00000 C37 0.31229 0.97429 0.36186 1.00000 0.01963 0.02616 0.01729 -0.00096 0.00498 0.00113 0.02082 0.00265 0.00005 0.00012 0.00011 0.00000 0.00069 0.00077 0.00070 0.00057 0.00058 0.00059 0.00030 H37A 0.28876 1.03889 0.36139 1.00000 0.02498 0.00000 0.00000 H37B 0.33441 0.96931 0.43251 1.00000 0.02498 0.00000 0.00000 C38 0.34357 0.98522 0.27250 1.00000 0.01650 0.02130 0.01307 -0.00070 0.00075 0.00052 0.01720 0.00249 0.00005 0.00012 0.00010 0.00000 0.00065 0.00071 0.00065 0.00053 0.00054 0.00055 0.00028 C39 0.26300 0.76373 0.14968 1.00000 0.01585 0.01899 0.02003 0.00268 0.00509 0.00139 0.01806 0.00260 0.00005 0.00012 0.00011 0.00000 0.00065 0.00069 0.00072 0.00055 0.00056 0.00054 0.00029 C40 0.21913 0.58686 0.13262 1.00000 0.02156 0.02383 0.02184 0.00185 0.00068 -0.00652 0.02281 0.00261 0.00005 0.00012 0.00012 0.00000 0.00072 0.00076 0.00074 0.00059 0.00060 0.00060 0.00031 H40A 0.19574 0.62767 0.07648 1.00000 0.02737 0.00000 0.00000 H40B 0.19864 0.54602 0.17756 1.00000 0.02737 0.00000 0.00000 C41 0.24982 0.50375 0.08263 1.00000 0.03330 0.02811 0.02519 -0.00293 0.00934 -0.00541 0.02836 0.00296 0.00006 0.00013 0.00012 0.00000 0.00086 0.00083 0.00081 0.00065 0.00070 0.00068 0.00035 H41A 0.27056 0.54448 0.03929 1.00000 0.04254 0.00000 0.00000 H41B 0.22715 0.45132 0.03754 1.00000 0.04254 0.00000 0.00000 H41C 0.27184 0.46106 0.13836 1.00000 0.04254 0.00000 0.00000 C42 0.44587 0.80214 0.06370 1.00000 0.01519 0.02647 0.01951 -0.00254 0.00435 -0.00260 0.02024 0.00258 0.00005 0.00012 0.00011 0.00000 0.00065 0.00076 0.00071 0.00058 0.00056 0.00058 0.00030 C43 0.44993 0.88912 -0.00649 1.00000 0.02216 0.02961 0.02720 0.00250 0.00587 -0.00040 0.02615 0.00286 0.00006 0.00013 0.00012 0.00000 0.00074 0.00084 0.00082 0.00065 0.00064 0.00064 0.00033 H43 0.43330 0.95930 -0.00094 1.00000 0.03138 0.00000 0.00000 C44 0.47871 0.87260 -0.08551 1.00000 0.02767 0.04603 0.02436 0.00399 0.00790 -0.00803 0.03228 0.00302 0.00006 0.00015 0.00013 0.00000 0.00083 0.00102 0.00082 0.00073 0.00068 0.00075 0.00038 H44 0.48233 0.93237 -0.13331 1.00000 0.03874 0.00000 0.00000 C45 0.50200 0.76968 -0.09468 1.00000 0.01841 0.05444 0.02525 -0.01214 0.00772 -0.00695 0.03223 0.00286 0.00006 0.00015 0.00013 0.00000 0.00073 0.00111 0.00083 0.00076 0.00064 0.00074 0.00039 H45 0.52112 0.75845 -0.14948 1.00000 0.03868 0.00000 0.00000 C46 0.49753 0.68272 -0.02408 1.00000 0.01967 0.03860 0.03356 -0.01250 0.00424 0.00189 0.03068 0.00290 0.00006 0.00015 0.00013 0.00000 0.00074 0.00094 0.00091 0.00073 0.00067 0.00068 0.00037 H46 0.51341 0.61185 -0.03079 1.00000 0.03681 0.00000 0.00000 C47 0.46979 0.69926 0.05661 1.00000 0.02088 0.02501 0.02793 -0.00368 0.00456 -0.00127 0.02459 0.00271 0.00005 0.00013 0.00012 0.00000 0.00072 0.00078 0.00081 0.00063 0.00063 0.00061 0.00032 H47 0.46729 0.64062 0.10627 1.00000 0.02950 0.00000 0.00000 C48 0.35999 1.10305 0.25018 1.00000 0.01665 0.01839 0.02006 -0.00117 0.00474 0.00244 0.01819 0.00258 0.00005 0.00011 0.00011 0.00000 0.00065 0.00069 0.00070 0.00055 0.00056 0.00055 0.00029 C49 0.34399 1.15423 0.15281 1.00000 0.02445 0.02471 0.01947 -0.00119 0.00262 -0.00382 0.02304 0.00275 0.00006 0.00012 0.00011 0.00000 0.00074 0.00077 0.00072 0.00059 0.00060 0.00062 0.00031 H49 0.32320 1.11342 0.09749 1.00000 0.02765 0.00000 0.00000 C50 0.35806 1.26505 0.13506 1.00000 0.02754 0.02478 0.02172 0.00457 0.00333 -0.00193 0.02482 0.00279 0.00006 0.00012 0.00012 0.00000 0.00078 0.00078 0.00076 0.00061 0.00063 0.00064 0.00032 H50 0.34658 1.29892 0.06766 1.00000 0.02978 0.00000 0.00000 C51 0.38841 1.32680 0.21357 1.00000 0.01769 0.01929 0.03165 -0.00010 0.00499 0.00217 0.02281 0.00276 0.00005 0.00012 0.00012 0.00000 0.00069 0.00072 0.00083 0.00061 0.00062 0.00057 0.00031 C52 0.40426 1.27501 0.31153 1.00000 0.03054 0.02362 0.02893 -0.00498 -0.00637 -0.00357 0.02915 0.00286 0.00006 0.00013 0.00013 0.00000 0.00084 0.00080 0.00085 0.00065 0.00068 0.00066 0.00035 H52 0.42507 1.31596 0.36672 1.00000 0.03498 0.00000 0.00000 C53 0.39033 1.16482 0.33029 1.00000 0.03325 0.02559 0.02170 0.00166 -0.00311 -0.00061 0.02785 0.00284 0.00006 0.00013 0.00012 0.00000 0.00086 0.00081 0.00077 0.00062 0.00066 0.00068 0.00034 H53 0.40148 1.13127 0.39796 1.00000 0.03342 0.00000 0.00000 C54 0.40425 1.44630 0.19375 1.00000 0.02970 0.02074 0.04369 0.00027 0.00489 -0.00175 0.03159 0.00306 0.00006 0.00013 0.00014 0.00000 0.00084 0.00079 0.00101 0.00070 0.00075 0.00066 0.00037 H54A 0.38935 1.46880 0.12111 1.00000 0.04739 0.00000 0.00000 H54B 0.44121 1.45009 0.20291 1.00000 0.04739 0.00000 0.00000 H54C 0.39249 1.49767 0.24436 1.00000 0.04739 0.00000 0.00000 N31 0.41618 0.81778 0.14558 1.00000 0.01645 0.01930 0.01975 -0.00029 0.00599 -0.00146 0.01816 0.00213 0.00004 0.00010 0.00009 0.00000 0.00056 0.00060 0.00060 0.00047 0.00048 0.00047 0.00025 O31 0.35656 0.68072 0.08757 1.00000 0.02311 0.02235 0.03260 -0.00671 0.00823 -0.00389 0.02562 0.00188 0.00004 0.00008 0.00008 0.00000 0.00054 0.00054 0.00061 0.00046 0.00047 0.00043 0.00024 O32 0.46133 0.96471 0.23699 1.00000 0.01949 0.02500 0.02664 -0.00149 0.00618 -0.00455 0.02346 0.00184 0.00004 0.00008 0.00008 0.00000 0.00050 0.00055 0.00057 0.00043 0.00043 0.00043 0.00023 O33 0.30931 0.93982 0.18165 1.00000 0.01799 0.01655 0.01509 0.00122 0.00095 -0.00092 0.01680 0.00168 0.00003 0.00008 0.00007 0.00000 0.00047 0.00048 0.00047 0.00037 0.00039 0.00038 0.00020 O34 0.24504 0.79155 0.06064 1.00000 0.03272 0.02739 0.02062 0.00606 -0.00421 -0.00604 0.02803 0.00191 0.00004 0.00009 0.00008 0.00000 0.00059 0.00058 0.00055 0.00044 0.00047 0.00047 0.00025 O35 0.25230 0.66803 0.19751 1.00000 0.02149 0.01956 0.01882 0.00227 0.00195 -0.00472 0.02017 0.00175 0.00004 0.00008 0.00007 0.00000 0.00050 0.00050 0.00050 0.00039 0.00041 0.00041 0.00022 Final Structure Factor Calculation for 2008src0844m in P2(1)/c Total number of l.s. parameters = 545 Maximum vector length = 511 Memory required = 6031 / 22995 wR2 = 0.1025 before cycle 13 for 9135 data and 0 / 545 parameters GooF = S = 1.037; Restrained GooF = 1.037 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0397 * P )^2 + 1.28 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0430 for 6968 Fo > 4sig(Fo) and 0.0636 for all 9135 data wR2 = 0.1025, GooF = S = 1.037, Restrained GooF = 1.037 for all data Occupancy sum of asymmetric unit = 60.00 for non-hydrogen and 46.00 for hydrogen atoms Principal mean square atomic displacements U 0.0212 0.0189 0.0140 C1 0.0189 0.0181 0.0147 C2 0.0204 0.0177 0.0131 C3 0.0212 0.0157 0.0130 C4 0.0194 0.0166 0.0129 C5 0.0275 0.0211 0.0147 C6 0.0257 0.0197 0.0153 C7 0.0200 0.0178 0.0117 C8 0.0220 0.0193 0.0120 C9 0.0323 0.0211 0.0150 C10 0.0437 0.0221 0.0184 C11 0.0318 0.0162 0.0137 C12 0.0379 0.0250 0.0209 C13 0.0617 0.0267 0.0175 C14 0.0676 0.0203 0.0142 C15 0.0535 0.0235 0.0175 C16 0.0326 0.0218 0.0198 C17 0.0212 0.0205 0.0139 C18 0.0271 0.0193 0.0186 C19 0.0325 0.0239 0.0185 C20 0.0373 0.0205 0.0148 C21 0.0369 0.0316 0.0161 C22 0.0355 0.0230 0.0200 C23 0.0535 0.0307 0.0218 C24 0.0214 0.0187 0.0146 N1 0.0298 0.0243 0.0173 O1 0.0269 0.0238 0.0168 O2 0.0205 0.0150 0.0130 O3 0.0364 0.0238 0.0155 O4 0.0288 0.0176 0.0153 O5 0.0253 0.0171 0.0140 C31 0.0214 0.0195 0.0130 C32 0.0206 0.0175 0.0151 C33 0.0222 0.0168 0.0150 C34 0.0214 0.0169 0.0123 C35 0.0269 0.0200 0.0153 C36 0.0264 0.0202 0.0158 C37 0.0215 0.0176 0.0125 C38 0.0226 0.0168 0.0147 C39 0.0316 0.0208 0.0160 C40 0.0378 0.0247 0.0226 C41 0.0277 0.0187 0.0143 C42 0.0312 0.0260 0.0212 C43 0.0497 0.0284 0.0188 C44 0.0596 0.0212 0.0159 C45 0.0495 0.0237 0.0189 C46 0.0304 0.0228 0.0205 C47 0.0207 0.0200 0.0139 C48 0.0285 0.0220 0.0186 C49 0.0307 0.0255 0.0183 C50 0.0317 0.0208 0.0160 C51 0.0441 0.0276 0.0158 C52 0.0393 0.0256 0.0186 C53 0.0444 0.0300 0.0204 C54 0.0213 0.0192 0.0140 N31 0.0367 0.0218 0.0184 O31 0.0289 0.0250 0.0165 O32 0.0202 0.0161 0.0141 O33 0.0444 0.0235 0.0162 O34 0.0270 0.0183 0.0152 O35 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.012 0.022 0.034 0.047 0.061 0.078 0.098 0.131 0.192 1.000 Number in group 976. 879. 899. 910. 909. 930. 891. 929. 903. 909. GooF 0.902 0.966 0.977 1.101 1.091 1.151 1.082 1.056 1.034 0.989 K 2.222 1.109 1.019 1.006 0.996 1.000 1.006 1.008 1.006 1.002 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.04 1.15 1.31 1.64 inf Number in group 922. 919. 898. 915. 925. 908. 925. 907. 895. 921. GooF 0.945 0.958 1.016 1.020 1.014 1.048 0.985 0.953 1.090 1.295 K 1.018 1.022 1.018 1.019 1.007 1.000 0.999 0.998 1.012 1.001 R1 0.144 0.135 0.112 0.104 0.083 0.058 0.040 0.037 0.035 0.029 Recommended weighting scheme: WGHT 0.0396 1.2784 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) -16 0 10 139.58 46.55 5.42 0.035 1.10 0 0 4 2663.41 3388.67 4.69 0.300 3.15 3 13 0 926.34 648.89 4.51 0.131 0.90 -10 0 14 53.14 133.51 4.49 0.060 0.90 7 1 5 298.00 194.51 4.46 0.072 1.91 1 2 0 886.45 1721.61 4.45 0.214 5.76 7 14 3 18.68 121.49 4.36 0.057 0.80 5 3 5 518.81 375.95 4.26 0.100 1.87 24 8 3 104.23 17.36 4.05 0.021 0.84 -5 2 7 188.00 122.47 4.04 0.057 1.72 -17 1 13 110.05 38.32 4.02 0.032 0.89 -9 5 3 256.44 179.74 3.91 0.069 1.76 -21 2 9 65.35 118.47 3.71 0.056 1.02 -7 6 3 367.76 275.82 3.63 0.086 1.66 -1 1 5 136.88 200.63 3.60 0.073 2.49 -12 0 4 436.39 334.04 3.59 0.094 1.98 5 3 7 3048.17 2526.69 3.55 0.259 1.49 3 14 1 144.72 272.91 3.53 0.085 0.84 7 1 7 616.62 462.26 3.53 0.111 1.51 -3 13 7 253.20 138.38 3.53 0.061 0.81 3 4 6 559.07 437.46 3.51 0.108 1.63 -1 7 13 70.81 140.75 3.47 0.061 0.84 -18 1 10 763.96 961.29 3.46 0.160 1.05 -2 3 4 1474.25 1762.74 3.46 0.217 2.48 -14 3 14 384.24 253.66 3.45 0.082 0.85 -17 1 12 116.46 45.35 3.43 0.035 0.95 -2 1 8 197.66 136.51 3.39 0.060 1.58 14 6 9 -8.58 29.36 3.37 0.028 0.92 -13 1 4 22.43 5.80 3.32 0.012 1.84 8 3 6 1517.61 1256.82 3.32 0.183 1.52 4 2 6 333.98 247.30 3.30 0.081 1.81 -3 1 3 346.94 441.20 3.28 0.108 3.86 -5 1 7 1370.68 1147.14 3.27 0.175 1.78 -9 3 5 171.43 120.48 3.25 0.057 1.86 13 0 14 94.19 228.04 3.24 0.078 0.77 -13 6 10 150.97 74.11 3.24 0.044 1.00 -14 1 4 1053.83 878.57 3.23 0.153 1.75 0 5 6 1288.51 1077.03 3.21 0.169 1.57 9 5 10 29.25 70.38 3.20 0.043 0.99 7 4 6 521.31 412.84 3.16 0.105 1.48 -7 9 4 20.47 48.04 3.15 0.036 1.18 -1 0 4 590.67 726.77 3.13 0.139 3.19 2 2 0 6803.73 7813.84 3.11 0.456 5.39 0 9 5 95.31 51.58 3.10 0.037 1.16 -9 10 2 294.88 388.09 3.10 0.102 1.09 6 6 6 175.19 118.70 3.09 0.056 1.32 8 11 0 93.68 47.72 3.08 0.036 1.02 -7 4 7 452.48 359.22 3.05 0.098 1.51 -8 0 4 3724.31 4288.95 3.04 0.338 2.52 -9 12 8 113.50 48.21 3.04 0.036 0.82 Bond lengths and angles C1 - Distance Angles O1 1.2089 (0.0017) N1 1.3916 (0.0017) 124.20 (0.12) C4 1.5136 (0.0018) 127.32 (0.12) 108.48 (0.11) C1 - O1 N1 C2 - Distance Angles O2 1.2039 (0.0016) N1 1.4046 (0.0017) 124.25 (0.12) C3 1.5175 (0.0018) 128.00 (0.12) 107.75 (0.11) C2 - O2 N1 C3 - Distance Angles C2 1.5175 (0.0018) C4 1.5439 (0.0018) 105.19 (0.11) C8 1.5718 (0.0019) 113.05 (0.11) 101.43 (0.10) H3 1.0000 112.16 112.16 112.16 C3 - C2 C4 C8 C4 - Distance Angles C1 1.5136 (0.0018) C3 1.5439 (0.0018) 104.92 (0.10) C5 1.5498 (0.0018) 111.11 (0.11) 101.62 (0.10) H4 1.0000 112.80 112.80 112.80 C4 - C1 C3 C5 C5 - Distance Angles O3 1.4391 (0.0015) C9 1.5095 (0.0019) 111.02 (0.11) C6 1.5423 (0.0018) 103.95 (0.10) 114.16 (0.11) C4 1.5498 (0.0018) 101.35 (0.10) 116.55 (0.11) 108.36 (0.11) C5 - O3 C9 C6 C6 - Distance Angles C5 1.5423 (0.0018) C7 1.5427 (0.0020) 101.38 (0.10) H6A 0.9900 111.50 111.50 H6B 0.9900 111.50 111.50 109.32 C6 - C5 C7 H6A C7 - Distance Angles C8 1.5414 (0.0018) C6 1.5427 (0.0020) 102.04 (0.11) H7A 0.9900 111.36 111.36 H7B 0.9900 111.36 111.36 109.23 C7 - C8 C6 H7A C8 - Distance Angles O3 1.4526 (0.0016) C18 1.5010 (0.0019) 111.81 (0.11) C7 1.5414 (0.0018) 102.15 (0.10) 115.76 (0.11) C3 1.5718 (0.0019) 101.72 (0.10) 116.09 (0.11) 107.54 (0.11) C8 - O3 C18 C7 C9 - Distance Angles O4 1.2019 (0.0016) O5 1.3431 (0.0016) 125.69 (0.13) C5 1.5095 (0.0019) 125.37 (0.13) 108.92 (0.11) C9 - O4 O5 C10 - Distance Angles O5 1.4612 (0.0016) C11 1.5077 (0.0020) 111.04 (0.12) H10A 0.9900 109.43 109.43 H10B 0.9900 109.43 109.43 108.03 C10 - O5 C11 H10A C11 - Distance Angles C10 1.5077 (0.0020) 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 C17 1.3811 (0.0021) C13 1.3880 (0.0021) 121.37 (0.13) N1 1.4377 (0.0017) 119.42 (0.13) 119.15 (0.13) C12 - C17 C13 C13 - Distance Angles C12 1.3880 (0.0021) C14 1.3938 (0.0021) 118.72 (0.15) H13 0.9500 120.64 120.64 C13 - C12 C14 C14 - Distance Angles C15 1.3817 (0.0025) C13 1.3938 (0.0021) 120.35 (0.16) H14 0.9500 119.82 119.82 C14 - C15 C13 C15 - Distance Angles C16 1.3808 (0.0024) C14 1.3817 (0.0025) 120.39 (0.14) H15 0.9500 119.80 119.80 C15 - C16 C14 C16 - Distance Angles C15 1.3808 (0.0024) C17 1.3960 (0.0020) 119.96 (0.15) H16 0.9500 120.02 120.02 C16 - C15 C17 C17 - Distance Angles C12 1.3811 (0.0021) C16 1.3960 (0.0020) 119.18 (0.15) H17 0.9500 120.41 120.41 C17 - C12 C16 C18 - Distance Angles C19 1.3855 (0.0019) C23 1.3905 (0.0020) 118.81 (0.13) C8 1.5010 (0.0019) 121.79 (0.13) 119.40 (0.12) C18 - C19 C23 C19 - Distance Angles C18 1.3855 (0.0019) C20 1.3913 (0.0020) 120.48 (0.14) H19 0.9500 119.76 119.76 C19 - C18 C20 C20 - Distance Angles C21 1.3897 (0.0021) C19 1.3913 (0.0020) 121.21 (0.14) H20 0.9500 119.40 119.40 C20 - C21 C19 C21 - Distance Angles C22 1.3891 (0.0022) C20 1.3897 (0.0021) 117.66 (0.13) C24 1.5076 (0.0021) 121.10 (0.15) 121.22 (0.14) C21 - C22 C20 C22 - Distance Angles C23 1.3866 (0.0021) C21 1.3891 (0.0022) 121.60 (0.14) H22 0.9500 119.20 119.20 C22 - C23 C21 C23 - Distance Angles C22 1.3866 (0.0021) C18 1.3905 (0.0020) 120.22 (0.14) H23 0.9500 119.89 119.89 C23 - C22 C18 C24 - Distance Angles C21 1.5076 (0.0021) H24A 0.9800 109.47 H24B 0.9800 109.47 109.47 H24C 0.9800 109.47 109.47 109.47 C24 - C21 H24A H24B N1 - Distance Angles C1 1.3916 (0.0017) C2 1.4046 (0.0017) 113.31 (0.11) C12 1.4377 (0.0017) 121.68 (0.11) 124.92 (0.11) N1 - C1 C2 O1 - Distance Angles C1 1.2089 (0.0017) O1 - O2 - Distance Angles C2 1.2039 (0.0016) O2 - O3 - Distance Angles C5 1.4391 (0.0015) C8 1.4526 (0.0015) 97.25 (0.09) O3 - C5 O4 - Distance Angles C9 1.2019 (0.0016) O4 - O5 - Distance Angles C9 1.3431 (0.0016) C10 1.4612 (0.0016) 116.75 (0.11) O5 - C9 C31 - Distance Angles O31 1.2081 (0.0017) N31 1.3946 (0.0017) 124.39 (0.13) C34 1.5178 (0.0019) 127.30 (0.12) 108.31 (0.12) C31 - O31 N31 C32 - Distance Angles O32 1.2069 (0.0016) N31 1.4021 (0.0018) 124.44 (0.12) C33 1.5139 (0.0018) 127.62 (0.13) 107.94 (0.11) C32 - O32 N31 C33 - Distance Angles C32 1.5139 (0.0018) C34 1.5432 (0.0019) 105.20 (0.11) C38 1.5743 (0.0019) 114.68 (0.11) 101.37 (0.11) H33 1.0000 111.65 111.65 111.65 C33 - C32 C34 C38 C34 - Distance Angles C31 1.5178 (0.0019) C33 1.5432 (0.0019) 104.54 (0.11) C35 1.5441 (0.0018) 111.64 (0.11) 101.71 (0.11) H34 1.0000 112.72 112.72 112.72 C34 - C31 C33 C35 C35 - Distance Angles O33 1.4384 (0.0015) C39 1.5083 (0.0019) 110.36 (0.11) C34 1.5441 (0.0018) 100.86 (0.10) 115.88 (0.11) C36 1.5446 (0.0018) 104.05 (0.10) 115.57 (0.11) 108.48 (0.11) C35 - O33 C39 C34 C36 - Distance Angles C37 1.5434 (0.0020) C35 1.5446 (0.0018) 101.35 (0.10) H36A 0.9900 111.50 111.50 H36B 0.9900 111.50 111.50 109.33 C36 - C37 C35 H36A C37 - Distance Angles C38 1.5413 (0.0018) C36 1.5434 (0.0020) 102.12 (0.11) H37A 0.9900 111.34 111.34 H37B 0.9900 111.34 111.34 109.22 C37 - C38 C36 H37A C38 - Distance Angles O33 1.4491 (0.0016) C48 1.5020 (0.0019) 110.86 (0.11) C37 1.5413 (0.0018) 102.20 (0.10) 115.88 (0.11) C33 1.5743 (0.0019) 101.89 (0.10) 117.67 (0.11) 106.39 (0.11) C38 - O33 C48 C37 C39 - Distance Angles O34 1.2000 (0.0016) O35 1.3404 (0.0016) 125.54 (0.13) C35 1.5083 (0.0019) 125.66 (0.12) 108.79 (0.11) C39 - O34 O35 C40 - Distance Angles O35 1.4611 (0.0017) C41 1.4971 (0.0021) 110.22 (0.12) H40A 0.9900 109.61 109.61 H40B 0.9900 109.61 109.61 108.14 C40 - O35 C41 H40A C41 - Distance Angles C40 1.4971 (0.0021) H41A 0.9800 109.47 H41B 0.9800 109.47 109.47 H41C 0.9800 109.47 109.47 109.47 C41 - C40 H41A H41B C42 - Distance Angles C43 1.3811 (0.0020) C47 1.3846 (0.0020) 121.17 (0.13) N31 1.4383 (0.0017) 119.80 (0.13) 119.03 (0.13) C42 - C43 C47 C43 - Distance Angles C42 1.3811 (0.0020) C44 1.3926 (0.0021) 119.14 (0.15) H43 0.9500 120.43 120.43 C43 - C42 C44 C44 - Distance Angles C45 1.3813 (0.0024) C43 1.3926 (0.0021) 120.28 (0.15) H44 0.9500 119.86 119.86 C44 - C45 C43 C45 - Distance Angles C44 1.3813 (0.0024) C46 1.3866 (0.0024) 120.13 (0.14) H45 0.9500 119.93 119.93 C45 - C44 C46 C46 - Distance Angles C45 1.3866 (0.0024) C47 1.3913 (0.0021) 120.01 (0.15) H46 0.9500 120.00 120.00 C46 - C45 C47 C47 - Distance Angles C42 1.3846 (0.0020) C46 1.3913 (0.0021) 119.25 (0.15) H47 0.9500 120.37 120.37 C47 - C42 C46 C48 - Distance Angles C49 1.3814 (0.0019) C53 1.3948 (0.0020) 118.66 (0.13) C38 1.5020 (0.0019) 121.46 (0.13) 119.82 (0.13) C48 - C49 C53 C49 - Distance Angles C48 1.3814 (0.0020) C50 1.3916 (0.0020) 120.57 (0.14) H49 0.9500 119.71 119.71 C49 - C48 C50 C50 - Distance Angles C51 1.3820 (0.0021) C49 1.3916 (0.0020) 121.28 (0.14) H50 0.9500 119.36 119.36 C50 - C51 C49 C51 - Distance Angles C50 1.3820 (0.0021) C52 1.3904 (0.0021) 117.91 (0.13) C54 1.5080 (0.0020) 121.24 (0.14) 120.85 (0.14) C51 - C50 C52 C52 - Distance Angles C53 1.3863 (0.0021) C51 1.3904 (0.0021) 121.33 (0.14) H52 0.9500 119.33 119.33 C52 - C53 C51 C53 - Distance Angles C52 1.3863 (0.0021) C48 1.3948 (0.0020) 120.24 (0.14) H53 0.9500 119.88 119.88 C53 - C52 C48 C54 - Distance Angles C51 1.5080 (0.0020) H54A 0.9800 109.47 H54B 0.9800 109.47 109.47 H54C 0.9800 109.47 109.47 109.47 C54 - C51 H54A H54B N31 - Distance Angles C31 1.3946 (0.0017) C32 1.4021 (0.0018) 113.10 (0.11) C42 1.4383 (0.0017) 122.45 (0.11) 124.45 (0.11) N31 - C31 C32 O31 - Distance Angles C31 1.2081 (0.0017) O31 - O32 - Distance Angles C32 1.2069 (0.0016) O32 - O33 - Distance Angles C35 1.4384 (0.0015) C38 1.4491 (0.0016) 97.62 (0.09) O33 - C35 O34 - Distance Angles C39 1.2000 (0.0016) O34 - O35 - Distance Angles C39 1.3404 (0.0016) C40 1.4611 (0.0017) 116.90 (0.11) O35 - C39 FMAP and GRID set by program FMAP 2 3 31 GRID -1.786 -1 -2 1.786 1 2 R1 = 0.0636 for 9135 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.31 at 0.1224 0.2782 0.3026 [ 0.74 A from C4 ] Deepest hole -0.22 at 0.3335 0.4992 0.3950 [ 0.73 A from C11 ] Mean = 0.00, Rms deviation from mean = 0.04 e/A^3, Highest memory used = 6139 / 61073 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.1224 0.2218 0.8026 1.00000 0.05 0.31 0.74 C4 0.77 C1 1.46 H4 1.78 N1 Q2 1 0.3271 0.7992 0.2363 1.00000 0.05 0.27 0.75 C34 0.81 C35 1.44 H34 1.83 O33 Q3 1 0.1200 0.2852 0.7315 1.00000 0.05 0.26 0.77 C3 0.78 C4 1.45 H3 1.46 H4 Q4 1 0.2935 0.8466 0.2773 1.00000 0.05 0.25 0.72 C35 0.82 C36 1.50 H36B 1.52 H36A Q5 1 0.3674 0.9445 0.2923 1.00000 0.05 0.24 0.80 C33 0.80 C38 1.41 H33 1.89 C37 Shortest distances between peaks (including symmetry equivalents) 1 3 1.17 2 4 1.25 2 5 2.08 4 5 2.28 Time profile in seconds ----------------------- 0.14: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.00: 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 0.00: Analyse other restraints etc. 2.23: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.02: Set up l.s. refinement 0.00: Generate idealized H-atoms 2.36: Structure factors and derivatives 37.47: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.02: Apply other restraints 2.42: Solve l.s. equations 0.00: Generate HTAB table 0.09: Other dependent quantities, CIF, tables 0.13: Analysis of variance 0.03: Merge reflections for Fourier and .fcf 0.03: Fourier summations 0.05: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008src0844 finished at 12:36:07 Total CPU time: 44.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++