+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2008src0886 started at 09:41:46 on 23-Sep-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008src0886 in P-1 CELL 0.71073 12.1766 14.4577 15.1547 76.818 79.622 73.510 ZERR 2.00 0.0001 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H O F P CL AU UNIT 108 78 2 12 4 8 4 V = 2471.67 F(000) = 1362.0 Mu = 6.27 mm-1 Cell Wt = 2831.05 Rho = 1.902 MERG 2 OMIT -3.00 55.00 OMIT 0 2 0 OMIT -1 0 3 OMIT 1 2 1 OMIT 2 1 0 SHEL 7 0.77 FMAP 2 size 0.36 0.3 0.16 PLAN 5 ACTA BOND $H WGHT 0.00630 2.87350 L.S. 8 TEMP -153.00 FVAR 0.29669 AU1 7 0.753119 0.726544 0.762046 11.00000 0.01281 0.01151 = 0.00996 -0.00321 0.00030 -0.00180 AU2 7 0.820546 0.914656 0.714248 11.00000 0.01286 0.01027 = 0.01131 -0.00126 -0.00265 -0.00123 MOLE 1 C1 1 0.964294 0.540575 0.692845 11.00000 0.01663 0.01216 = 0.00715 -0.00247 0.00042 -0.00345 C2 1 1.038410 0.545952 0.751061 11.00000 0.01345 0.00749 = 0.00966 -0.00406 0.00185 -0.00100 C3 1 1.105145 0.462869 0.801475 11.00000 0.01595 0.01219 = 0.01306 -0.00300 -0.00132 -0.00089 C4 1 1.101283 0.371433 0.788568 11.00000 0.02129 0.01121 = 0.01650 -0.00071 -0.00192 -0.00076 AFIX 43 H4 2 1.146910 0.313502 0.821352 11.00000 -1.20000 AFIX 0 C5 1 1.031762 0.363510 0.728499 11.00000 0.02738 0.01137 = 0.01727 -0.00478 -0.00104 -0.00667 AFIX 43 H5 2 1.031654 0.300608 0.719543 11.00000 -1.20000 AFIX 0 C6 1 0.962589 0.447452 0.681670 11.00000 0.02181 0.01469 = 0.01221 -0.00548 -0.00118 -0.00541 AFIX 43 H6 2 0.913871 0.441708 0.641861 11.00000 -1.20000 AFIX 0 C7 1 1.033975 0.747968 0.854098 11.00000 0.00836 0.01004 = 0.00963 -0.00087 -0.00283 -0.00156 C8 1 1.063794 0.651860 0.838607 11.00000 0.00882 0.01260 = 0.00821 -0.00261 -0.00027 -0.00308 C9 1 1.118537 0.571893 0.899593 11.00000 0.01061 0.01153 = 0.01340 -0.00110 -0.00180 -0.00291 C10 1 1.125689 0.588134 0.985574 11.00000 0.01881 0.01505 = 0.01420 0.00212 -0.00697 -0.00460 AFIX 43 H10 2 1.158328 0.534453 1.030344 11.00000 -1.20000 AFIX 0 C11 1 1.086058 0.680985 1.006478 11.00000 0.01933 0.01908 = 0.01133 -0.00395 -0.00255 -0.00647 AFIX 43 H11 2 1.086933 0.689911 1.066518 11.00000 -1.20000 AFIX 0 C12 1 1.044891 0.761466 0.940178 11.00000 0.01425 0.01426 = 0.01121 -0.00554 0.00032 -0.00399 AFIX 43 H12 2 1.024138 0.825786 0.953438 11.00000 -1.20000 AFIX 0 C13 1 1.180333 0.477479 0.864167 11.00000 0.01717 0.01019 = 0.01830 -0.00289 -0.00569 0.00049 C14 1 1.294496 0.494351 0.806089 11.00000 0.01847 0.02228 = 0.03411 -0.01357 0.00012 -0.00097 AFIX 137 H14A 2 1.336303 0.435488 0.780963 11.00000 -1.50000 H14B 2 1.342463 0.507723 0.844730 11.00000 -1.50000 H14C 2 1.276636 0.550470 0.755990 11.00000 -1.50000 AFIX 0 C15 1 1.209480 0.388953 0.940837 11.00000 0.03436 0.01461 = 0.02852 0.00063 -0.01923 -0.00089 AFIX 137 H15A 2 1.138204 0.378734 0.978817 11.00000 -1.50000 H15B 2 1.259865 0.400823 0.978415 11.00000 -1.50000 H15C 2 1.249097 0.330424 0.914538 11.00000 -1.50000 AFIX 0 C16 1 0.771980 0.608862 0.588791 11.00000 0.01555 0.01254 = 0.01366 -0.00223 -0.00327 -0.00277 C17 1 0.798977 0.603011 0.496469 11.00000 0.01701 0.01769 = 0.01939 -0.00710 -0.00173 -0.00217 AFIX 43 H17 2 0.863115 0.624770 0.461663 11.00000 -1.20000 AFIX 0 C18 1 0.732765 0.565686 0.455498 11.00000 0.02296 0.03129 = 0.01906 -0.01015 -0.00739 -0.00262 AFIX 43 H18 2 0.751427 0.561771 0.392607 11.00000 -1.20000 AFIX 0 C19 1 0.639635 0.534114 0.505788 11.00000 0.02838 0.05839 = 0.03490 -0.02078 -0.00595 -0.01954 AFIX 43 H19 2 0.594940 0.507534 0.477666 11.00000 -1.20000 AFIX 0 C20 1 0.610966 0.540966 0.597049 11.00000 0.03504 0.07436 = 0.03550 -0.01924 0.00569 -0.03871 AFIX 43 H20 2 0.546469 0.519390 0.631368 11.00000 -1.20000 AFIX 0 C21 1 0.676271 0.579296 0.638491 11.00000 0.02693 0.04680 = 0.02234 -0.01351 0.00337 -0.01836 AFIX 43 H21 2 0.655554 0.585320 0.700815 11.00000 -1.20000 AFIX 0 C22 1 0.940874 0.718565 0.552107 11.00000 0.01515 0.01204 = 0.01069 -0.00570 0.00042 -0.00596 C23 1 0.881282 0.809507 0.507096 11.00000 0.01375 0.01800 = 0.01534 -0.00532 -0.00189 -0.00220 AFIX 43 H23 2 0.805514 0.839652 0.531746 11.00000 -1.20000 AFIX 0 C24 1 0.932407 0.855758 0.426678 11.00000 0.02643 0.01885 = 0.01555 0.00122 -0.00762 -0.00749 AFIX 43 H24 2 0.891206 0.917362 0.396011 11.00000 -1.20000 AFIX 0 C25 1 1.043242 0.812987 0.390456 11.00000 0.03083 0.02218 = 0.01375 0.00054 -0.00104 -0.01734 AFIX 43 H25 2 1.077650 0.844750 0.334829 11.00000 -1.20000 AFIX 0 C26 1 1.103902 0.723237 0.436000 11.00000 0.01760 0.02233 = 0.02000 -0.00793 0.00435 -0.00843 AFIX 43 H26 2 1.180467 0.694432 0.411879 11.00000 -1.20000 AFIX 0 C27 1 1.053489 0.675564 0.516258 11.00000 0.01826 0.01411 = 0.01503 -0.00389 -0.00197 -0.00465 AFIX 43 H27 2 1.095050 0.614056 0.546816 11.00000 -1.20000 AFIX 0 C28 1 1.022975 0.953929 0.804133 11.00000 0.01946 0.00972 = 0.00855 -0.00050 -0.00303 -0.00324 C29 1 0.931556 1.010443 0.853775 11.00000 0.02087 0.01623 = 0.01962 -0.00631 0.00231 -0.00528 AFIX 43 H29 2 0.858515 0.995574 0.866087 11.00000 -1.20000 AFIX 0 C30 1 0.946365 1.088512 0.885480 11.00000 0.03273 0.01656 = 0.02152 -0.01269 0.00527 -0.00168 AFIX 43 H30 2 0.883482 1.126919 0.919177 11.00000 -1.20000 AFIX 0 C31 1 1.052723 1.110351 0.867983 11.00000 0.04572 0.01704 = 0.01568 -0.00632 -0.00106 -0.01614 AFIX 43 H31 2 1.063170 1.163166 0.890329 11.00000 -1.20000 AFIX 0 C32 1 1.143218 1.055395 0.818171 11.00000 0.03264 0.02491 = 0.02121 -0.00783 -0.00048 -0.01906 AFIX 43 H32 2 1.215777 1.071151 0.805421 11.00000 -1.20000 AFIX 0 C33 1 1.129442 0.977134 0.786381 11.00000 0.01935 0.01731 = 0.01325 -0.00550 0.00056 -0.00610 AFIX 43 H33 2 1.192644 0.939293 0.752464 11.00000 -1.20000 AFIX 0 C34 1 1.123060 0.828616 0.674066 11.00000 0.01861 0.01175 = 0.01218 -0.00658 0.00257 -0.00766 C35 1 1.110138 0.878636 0.584481 11.00000 0.02440 0.02074 = 0.01461 -0.00173 -0.00305 -0.01348 AFIX 43 H35 2 1.037002 0.918973 0.569478 11.00000 -1.20000 AFIX 0 C36 1 1.204598 0.869044 0.517712 11.00000 0.03726 0.04068 = 0.01258 -0.00712 0.00374 -0.02675 AFIX 43 H36 2 1.196526 0.904130 0.457098 11.00000 -1.20000 AFIX 0 C37 1 1.310191 0.808844 0.538831 11.00000 0.03349 0.04395 = 0.02247 -0.01753 0.01696 -0.02264 AFIX 43 H37 2 1.374111 0.801702 0.492358 11.00000 -1.20000 AFIX 0 C38 1 1.323911 0.758588 0.627398 11.00000 0.02241 0.02600 = 0.03328 -0.01120 0.00919 -0.00554 AFIX 43 H38 2 1.396878 0.717056 0.641480 11.00000 -1.20000 AFIX 0 C39 1 1.230679 0.769216 0.695309 11.00000 0.02058 0.01493 = 0.01942 -0.00295 0.00146 -0.00519 AFIX 43 H39 2 1.240122 0.736033 0.756302 11.00000 -1.20000 AFIX 0 O1 3 1.042185 0.639668 0.755761 11.00000 0.01791 0.00745 = 0.00978 -0.00191 -0.00422 -0.00144 P1 5 0.861779 0.652298 0.646528 11.00000 0.01254 0.01095 = 0.00935 -0.00282 -0.00107 -0.00227 P2 5 1.000012 0.853490 0.761023 11.00000 0.01218 0.00860 = 0.00895 -0.00204 -0.00170 -0.00146 MOLE 2 C41 1 0.637729 0.780380 0.866532 11.00000 0.01685 0.01346 = 0.00988 -0.00028 -0.00083 -0.00006 C42 1 0.522829 0.780847 0.872370 11.00000 0.02004 0.02271 = 0.01524 -0.00456 -0.00071 -0.00488 C43 1 0.437778 0.815849 0.938976 11.00000 0.01211 0.03292 = 0.01898 -0.00051 0.00146 -0.00084 C44 1 0.468046 0.852118 1.004443 11.00000 0.01983 0.02359 = 0.01426 -0.00322 0.00647 0.00466 C45 1 0.581167 0.855023 1.003211 11.00000 0.02596 0.01531 = 0.01188 -0.00275 -0.00119 -0.00032 C46 1 0.661643 0.819414 0.933674 11.00000 0.01446 0.01157 = 0.01551 0.00100 -0.00175 -0.00083 F42 4 0.489587 0.744174 0.809285 11.00000 0.02169 0.04950 = 0.02241 -0.01309 -0.00174 -0.01440 F44 4 0.387188 0.886433 1.070652 11.00000 0.02841 0.04533 = 0.02227 -0.01102 0.01186 0.00565 F46 4 0.772042 0.823173 0.933839 11.00000 0.01772 0.02381 = 0.01751 -0.00393 -0.00065 -0.00719 CL43 6 0.296587 0.812741 0.939638 11.00000 0.01319 0.07502 = 0.03112 -0.00456 0.00028 -0.00564 CL45 6 0.619361 0.900452 1.085391 11.00000 0.04804 0.03165 = 0.01874 -0.01340 -0.00009 -0.00882 MOLE 3 C51 1 0.660371 1.002244 0.683869 11.00000 0.01234 0.01310 = 0.01013 0.00119 -0.00124 0.00133 C52 1 0.577995 0.975614 0.650487 11.00000 0.01732 0.01169 = 0.01386 0.00008 -0.00043 -0.00145 C53 1 0.468438 1.035217 0.637011 11.00000 0.01546 0.02067 = 0.01718 0.00008 -0.00300 -0.00405 C54 1 0.440188 1.127760 0.658478 11.00000 0.01339 0.02136 = 0.02100 -0.00025 -0.00026 0.00425 C55 1 0.518688 1.160370 0.689979 11.00000 0.02285 0.01349 = 0.02204 -0.00496 0.00277 0.00104 C56 1 0.626234 1.096633 0.702330 11.00000 0.01640 0.01779 = 0.01294 -0.00221 0.00083 -0.00284 F52 4 0.602984 0.885919 0.627925 11.00000 0.02294 0.01521 = 0.02757 -0.00561 -0.00967 -0.00072 F54 4 0.334037 1.187725 0.646597 11.00000 0.01554 0.03062 = 0.04445 -0.00526 -0.00514 0.00990 F56 4 0.701963 1.131017 0.733032 11.00000 0.02410 0.01973 = 0.02836 -0.00840 -0.00634 -0.00457 CL53 6 0.370682 0.995666 0.595247 11.00000 0.01734 0.03289 = 0.03315 -0.00127 -0.00915 -0.00672 CL55 6 0.483646 1.277187 0.713824 11.00000 0.04101 0.01925 = 0.05132 -0.01637 -0.00767 0.00761 MOLE 4 C61 1 0.533750 0.455288 0.980803 11.00000 0.04794 0.06453 = 0.04424 0.01332 -0.01782 -0.02605 AFIX 23 H61A 2 0.480540 0.414870 0.980295 11.00000 -1.20000 H61B 2 0.591783 0.415758 1.021862 11.00000 -1.20000 AFIX 0 C62 1 0.594891 0.477158 0.885482 11.00000 0.04104 0.08084 = 0.03709 0.01414 -0.01684 -0.02045 AFIX 23 H62A 2 0.652271 0.513455 0.886573 11.00000 -1.20000 H62B 2 0.537870 0.520240 0.845000 11.00000 -1.20000 AFIX 0 C63 1 0.657307 0.383463 0.845021 11.00000 0.06928 0.08059 = 0.04310 0.01615 -0.02869 -0.02201 AFIX 137 H63A 2 0.714491 0.340650 0.884384 11.00000 -1.50000 H63B 2 0.696151 0.402250 0.783705 11.00000 -1.50000 H63C 2 0.600641 0.348404 0.841457 11.00000 -1.50000 AFIX 0 HKLF 4 Covalent radii and connectivity table for 2008src0886 in P-1 C 0.770 H 0.320 O 0.660 F 0.640 P 1.100 CL 0.990 AU 1.440 Au1 - C41 P1 Au2 Au2 - C51 P2 Au1 C1 - C2 C6 P1 C2 - O1 C3 C1 C3 - C2 C4 C13 C4 - C5 C3 C5 - C6 C4 C6 - C5 C1 C7 - C8 C12 P2 C8 - O1 C9 C7 C9 - C8 C10 C13 C10 - C11 C9 C11 - C10 C12 C12 - C11 C7 C13 - C3 C9 C15 C14 C14 - C13 C15 - C13 C16 - C21 C17 P1 C17 - C18 C16 C18 - C19 C17 C19 - C18 C20 C20 - C19 C21 C21 - C20 C16 C22 - C23 C27 P1 C23 - C24 C22 C24 - C23 C25 C25 - C24 C26 C26 - C27 C25 C27 - C26 C22 C28 - C29 C33 P2 C29 - C30 C28 C30 - C31 C29 C31 - C32 C30 C32 - C31 C33 C33 - C32 C28 C34 - C39 C35 P2 C35 - C36 C34 C36 - C37 C35 C37 - C36 C38 C38 - C39 C37 C39 - C38 C34 O1 - C8 C2 P1 - C22 C1 C16 Au1 P2 - C34 C28 C7 Au2 C41 - C46 C42 Au1 C42 - F42 C43 C41 C43 - C44 C42 Cl43 C44 - F44 C43 C45 C45 - C44 C46 Cl45 C46 - F46 C41 C45 F42 - C42 F44 - C44 F46 - C46 Cl43 - C43 Cl45 - C45 C51 - C52 C56 Au2 C52 - F52 C51 C53 C53 - C54 C52 Cl53 C54 - F54 C55 C53 C55 - C54 C56 Cl55 C56 - F56 C51 C55 F52 - C52 F54 - C54 F56 - C56 Cl53 - C53 Cl55 - C55 C61 - C61_$1 C62 C62 - C61 C63 C63 - C62 Operators for generating equivalent atoms: $1 -x+1, -y+1, -z+2 50455 Reflections read, of which 126 rejected -15 =< h =< 15, -18 =< k =< 18, -19 =< l =< 19, Max. 2-theta = 54.97 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 10 15 1 -4.62 4.82 2 47.20 1 Inconsistent equivalents 11310 Unique reflections, of which 0 suppressed R(int) = 0.0380 R(sigma) = 0.0320 Friedel opposites merged Maximum memory for data reduction = 5224 / 113100 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 = 6899 / 861686 wR2 = 0.0438 before cycle 1 for 11310 data and 625 / 625 parameters GooF = S = 1.081; Restrained GooF = 1.081 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0063 * P )^2 + 2.87 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29669 0.00012 0.026 OSF Mean shift/esd = 0.004 Maximum = 0.081 for U13 Au1 Max. shift = 0.000 A for H63B Max. dU = 0.000 for C62 Least-squares cycle 2 Maximum vector length = 511 Memory required = 6899 / 861686 wR2 = 0.0438 before cycle 2 for 11310 data and 625 / 625 parameters GooF = S = 1.082; Restrained GooF = 1.082 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0063 * P )^2 + 2.87 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29670 0.00012 0.016 OSF Mean shift/esd = 0.001 Maximum = 0.028 for U22 Au2 Max. shift = 0.000 A for H14B Max. dU = 0.000 for C62 Least-squares cycle 3 Maximum vector length = 511 Memory required = 6899 / 861686 wR2 = 0.0438 before cycle 3 for 11310 data and 625 / 625 parameters GooF = S = 1.081; Restrained GooF = 1.081 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0063 * P )^2 + 2.87 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29669 0.00012 -0.002 OSF Mean shift/esd = 0.000 Maximum = -0.003 for y Au1 Max. shift = 0.000 A for H63A Max. dU = 0.000 for C45 Least-squares cycle 4 Maximum vector length = 511 Memory required = 6899 / 861686 wR2 = 0.0438 before cycle 4 for 11310 data and 625 / 625 parameters GooF = S = 1.081; Restrained GooF = 1.081 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0063 * P )^2 + 2.87 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29669 0.00012 0.001 OSF Mean shift/esd = 0.000 Maximum = -0.004 for z Au2 Max. shift = 0.000 A for H14C Max. dU = 0.000 for C42 Least-squares cycle 5 Maximum vector length = 511 Memory required = 6899 / 861686 wR2 = 0.0438 before cycle 5 for 11310 data and 625 / 625 parameters GooF = S = 1.081; Restrained GooF = 1.081 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0063 * P )^2 + 2.87 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29670 0.00012 0.001 OSF Mean shift/esd = 0.000 Maximum = -0.004 for z Au2 Max. shift = 0.000 A for C54 Max. dU = 0.000 for C61 Least-squares cycle 6 Maximum vector length = 511 Memory required = 6899 / 861686 wR2 = 0.0438 before cycle 6 for 11310 data and 625 / 625 parameters GooF = S = 1.081; Restrained GooF = 1.081 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0063 * P )^2 + 2.87 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29669 0.00012 -0.002 OSF Mean shift/esd = 0.000 Maximum = -0.004 for z Au2 Max. shift = 0.000 A for C45 Max. dU = 0.000 for C62 Least-squares cycle 7 Maximum vector length = 511 Memory required = 6899 / 861686 wR2 = 0.0438 before cycle 7 for 11310 data and 625 / 625 parameters GooF = S = 1.081; Restrained GooF = 1.081 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0063 * P )^2 + 2.87 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29670 0.00012 0.001 OSF Mean shift/esd = 0.000 Maximum = -0.004 for z Au2 Max. shift = 0.000 A for H63A Max. dU = 0.000 for C38 Least-squares cycle 8 Maximum vector length = 511 Memory required = 6899 / 861686 wR2 = 0.0438 before cycle 8 for 11310 data and 625 / 625 parameters GooF = S = 1.081; Restrained GooF = 1.081 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0063 * P )^2 + 2.87 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.29669 0.00012 -0.001 OSF Mean shift/esd = 0.000 Maximum = -0.004 for z Au2 Max. shift = 0.000 A for C31 Max. dU = 0.000 for C61 Largest correlation matrix elements -0.576 U12 C20 / U22 C20 -0.509 U12 C36 / U22 C36 -0.548 U12 C20 / U11 C20 -0.503 U12 C36 / U11 C36 Idealized hydrogen atom generation before cycle 9 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H4 1.1469 0.3135 0.8214 43 0.950 0.000 C4 C5 C3 H5 1.0317 0.3006 0.7195 43 0.950 0.000 C5 C6 C4 H6 0.9139 0.4417 0.6419 43 0.950 0.000 C6 C5 C1 H10 1.1583 0.5345 1.0303 43 0.950 0.000 C10 C11 C9 H11 1.0869 0.6899 1.0665 43 0.950 0.000 C11 C10 C12 H12 1.0241 0.8258 0.9534 43 0.950 0.000 C12 C11 C7 H14A 1.3363 0.4355 0.7810 137 0.980 0.000 C14 C13 H14A H14B 1.3425 0.5077 0.8447 137 0.980 0.000 C14 C13 H14A H14C 1.2766 0.5505 0.7560 137 0.980 0.000 C14 C13 H14A H15A 1.1382 0.3787 0.9788 137 0.980 0.000 C15 C13 H15A H15B 1.2599 0.4008 0.9784 137 0.980 0.000 C15 C13 H15A H15C 1.2491 0.3304 0.9145 137 0.980 0.000 C15 C13 H15A H17 0.8631 0.6248 0.4617 43 0.950 0.000 C17 C18 C16 H18 0.7514 0.5618 0.3926 43 0.950 0.000 C18 C19 C17 H19 0.5949 0.5075 0.4777 43 0.950 0.000 C19 C18 C20 H20 0.5465 0.5194 0.6314 43 0.950 0.000 C20 C19 C21 H21 0.6556 0.5853 0.7008 43 0.950 0.000 C21 C20 C16 H23 0.8055 0.8397 0.5317 43 0.950 0.000 C23 C24 C22 H24 0.8912 0.9174 0.3960 43 0.950 0.000 C24 C23 C25 H25 1.0777 0.8448 0.3348 43 0.950 0.000 C25 C24 C26 H26 1.1805 0.6944 0.4119 43 0.950 0.000 C26 C27 C25 H27 1.0950 0.6141 0.5468 43 0.950 0.000 C27 C26 C22 H29 0.8585 0.9956 0.8661 43 0.950 0.000 C29 C30 C28 H30 0.8835 1.1269 0.9192 43 0.950 0.000 C30 C31 C29 H31 1.0632 1.1632 0.8903 43 0.950 0.000 C31 C32 C30 H32 1.2158 1.0711 0.8054 43 0.950 0.000 C32 C31 C33 H33 1.1926 0.9393 0.7525 43 0.950 0.000 C33 C32 C28 H35 1.0370 0.9190 0.5695 43 0.950 0.000 C35 C36 C34 H36 1.1965 0.9041 0.4571 43 0.950 0.000 C36 C37 C35 H37 1.3741 0.8017 0.4924 43 0.950 0.000 C37 C36 C38 H38 1.3969 0.7171 0.6415 43 0.950 0.000 C38 C39 C37 H39 1.2401 0.7360 0.7563 43 0.950 0.000 C39 C38 C34 H61A 0.4805 0.4149 0.9803 23 0.990 0.000 C61 C61_$1 C62 H61B 0.5918 0.4158 1.0219 23 0.990 0.000 C61 C61_$1 C62 H62A 0.6523 0.5135 0.8866 23 0.990 0.000 C62 C61 C63 H62B 0.5379 0.5202 0.8450 23 0.990 0.000 C62 C61 C63 H63A 0.7145 0.3407 0.8844 137 0.980 0.000 C63 C62 H63A H63B 0.6961 0.4023 0.7837 137 0.980 0.000 C63 C62 H63A H63C 0.6006 0.3484 0.8415 137 0.980 0.000 C63 C62 H63A 2008src0886 in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Au1 0.75312 0.72654 0.76205 1.00000 0.01281 0.01151 0.00996 -0.00321 0.00030 -0.00180 0.01172 0.00014 0.00001 0.00001 0.00001 0.00000 0.00005 0.00006 0.00005 0.00004 0.00004 0.00004 0.00003 Au2 0.82055 0.91466 0.71425 1.00000 0.01286 0.01028 0.01131 -0.00126 -0.00265 -0.00123 0.01182 0.00014 0.00001 0.00001 0.00001 0.00000 0.00005 0.00006 0.00005 0.00004 0.00004 0.00004 0.00003 C1 0.96430 0.54058 0.69284 1.00000 0.01663 0.01216 0.00715 -0.00247 0.00043 -0.00345 0.01216 0.00379 0.00023 0.00019 0.00017 0.00000 0.00135 0.00137 0.00120 0.00103 0.00101 0.00111 0.00054 C2 1.03841 0.54595 0.75106 1.00000 0.01345 0.00749 0.00965 -0.00406 0.00185 -0.00100 0.01056 0.00372 0.00022 0.00019 0.00017 0.00000 0.00128 0.00129 0.00121 0.00101 0.00099 0.00104 0.00052 C3 1.10515 0.46287 0.80148 1.00000 0.01595 0.01219 0.01305 -0.00300 -0.00131 -0.00089 0.01425 0.00396 0.00023 0.00020 0.00018 0.00000 0.00136 0.00140 0.00130 0.00109 0.00106 0.00112 0.00056 C4 1.10128 0.37143 0.78857 1.00000 0.02129 0.01121 0.01649 -0.00071 -0.00192 -0.00076 0.01741 0.00412 0.00024 0.00021 0.00019 0.00000 0.00148 0.00141 0.00140 0.00113 0.00115 0.00117 0.00060 H4 1.14691 0.31350 0.82135 1.00000 0.02089 0.00000 0.00000 C5 1.03176 0.36351 0.72850 1.00000 0.02737 0.01138 0.01727 -0.00479 -0.00103 -0.00666 0.01818 0.00411 0.00025 0.00021 0.00019 0.00000 0.00160 0.00142 0.00142 0.00114 0.00120 0.00123 0.00061 H5 1.03166 0.30061 0.71954 1.00000 0.02182 0.00000 0.00000 C6 0.96259 0.44745 0.68167 1.00000 0.02181 0.01469 0.01220 -0.00548 -0.00118 -0.00541 0.01570 0.00399 0.00024 0.00020 0.00018 0.00000 0.00148 0.00144 0.00131 0.00111 0.00110 0.00119 0.00058 H6 0.91387 0.44171 0.64186 1.00000 0.01883 0.00000 0.00000 C7 1.03398 0.74797 0.85410 1.00000 0.00835 0.01004 0.00963 -0.00087 -0.00283 -0.00156 0.00944 0.00361 0.00021 0.00019 0.00017 0.00000 0.00120 0.00130 0.00120 0.00101 0.00096 0.00101 0.00051 C8 1.06379 0.65186 0.83861 1.00000 0.00882 0.01260 0.00821 -0.00261 -0.00026 -0.00308 0.00979 0.00363 0.00021 0.00019 0.00017 0.00000 0.00121 0.00134 0.00118 0.00101 0.00095 0.00103 0.00051 C9 1.11854 0.57189 0.89959 1.00000 0.01061 0.01153 0.01340 -0.00110 -0.00180 -0.00291 0.01199 0.00379 0.00022 0.00019 0.00018 0.00000 0.00126 0.00135 0.00128 0.00106 0.00102 0.00106 0.00054 C10 1.12569 0.58813 0.98557 1.00000 0.01881 0.01504 0.01420 0.00212 -0.00697 -0.00460 0.01612 0.00393 0.00024 0.00021 0.00018 0.00000 0.00143 0.00145 0.00134 0.00112 0.00111 0.00117 0.00059 H10 1.15833 0.53445 1.03034 1.00000 0.01935 0.00000 0.00000 C11 1.08606 0.68098 1.00648 1.00000 0.01933 0.01908 0.01133 -0.00395 -0.00255 -0.00647 0.01597 0.00394 0.00024 0.00021 0.00018 0.00000 0.00143 0.00152 0.00129 0.00113 0.00109 0.00121 0.00058 H11 1.08693 0.68991 1.06652 1.00000 0.01917 0.00000 0.00000 C12 1.04489 0.76147 0.94018 1.00000 0.01424 0.01426 0.01122 -0.00555 0.00032 -0.00399 0.01288 0.00378 0.00022 0.00020 0.00017 0.00000 0.00133 0.00140 0.00126 0.00107 0.00103 0.00111 0.00055 H12 1.02414 0.82579 0.95344 1.00000 0.01546 0.00000 0.00000 C13 1.18033 0.47748 0.86417 1.00000 0.01716 0.01019 0.01830 -0.00289 -0.00570 0.00049 0.01556 0.00397 0.00023 0.00020 0.00019 0.00000 0.00140 0.00137 0.00140 0.00112 0.00112 0.00112 0.00058 C14 1.29450 0.49435 0.80609 1.00000 0.01847 0.02229 0.03411 -0.01358 0.00012 -0.00097 0.02490 0.00454 0.00025 0.00023 0.00022 0.00000 0.00153 0.00169 0.00178 0.00141 0.00132 0.00130 0.00069 H14A 1.33630 0.43549 0.78096 1.00000 0.03735 0.00000 0.00000 H14B 1.34247 0.50771 0.84473 1.00000 0.03735 0.00000 0.00000 H14C 1.27664 0.55048 0.75599 1.00000 0.03735 0.00000 0.00000 C15 1.20948 0.38895 0.94084 1.00000 0.03436 0.01461 0.02851 0.00063 -0.01923 -0.00090 0.02572 0.00446 0.00028 0.00022 0.00021 0.00000 0.00179 0.00155 0.00169 0.00130 0.00142 0.00136 0.00071 H15A 1.13820 0.37873 0.97882 1.00000 0.03859 0.00000 0.00000 H15B 1.25986 0.40082 0.97842 1.00000 0.03859 0.00000 0.00000 H15C 1.24910 0.33042 0.91454 1.00000 0.03859 0.00000 0.00000 C16 0.77198 0.60886 0.58879 1.00000 0.01555 0.01254 0.01366 -0.00223 -0.00326 -0.00276 0.01393 0.00385 0.00023 0.00020 0.00018 0.00000 0.00136 0.00139 0.00131 0.00109 0.00107 0.00112 0.00056 C17 0.79898 0.60301 0.49647 1.00000 0.01702 0.01767 0.01940 -0.00710 -0.00173 -0.00216 0.01796 0.00406 0.00024 0.00021 0.00019 0.00000 0.00142 0.00151 0.00144 0.00120 0.00114 0.00119 0.00060 H17 0.86311 0.62477 0.46166 1.00000 0.02156 0.00000 0.00000 C18 0.73276 0.56569 0.45550 1.00000 0.02296 0.03129 0.01906 -0.01015 -0.00739 -0.00262 0.02381 0.00429 0.00026 0.00023 0.00021 0.00000 0.00158 0.00181 0.00149 0.00134 0.00124 0.00138 0.00068 H18 0.75143 0.56177 0.39261 1.00000 0.02857 0.00000 0.00000 C19 0.63963 0.53411 0.50579 1.00000 0.02838 0.05840 0.03489 -0.02077 -0.00595 -0.01954 0.03648 0.00478 0.00029 0.00029 0.00024 0.00000 0.00185 0.00253 0.00196 0.00182 0.00152 0.00180 0.00087 H19 0.59494 0.50754 0.47766 1.00000 0.04377 0.00000 0.00000 C20 0.61097 0.54097 0.59705 1.00000 0.03504 0.07435 0.03550 -0.01923 0.00569 -0.03871 0.04287 0.00494 0.00032 0.00032 0.00025 0.00000 0.00205 0.00296 0.00201 0.00200 0.00163 0.00212 0.00101 H20 0.54647 0.51939 0.63137 1.00000 0.05145 0.00000 0.00000 C21 0.67627 0.57930 0.63849 1.00000 0.02693 0.04680 0.02234 -0.01352 0.00336 -0.01836 0.02978 0.00458 0.00027 0.00026 0.00022 0.00000 0.00173 0.00220 0.00163 0.00155 0.00134 0.00162 0.00077 H21 0.65555 0.58532 0.70082 1.00000 0.03574 0.00000 0.00000 C22 0.94087 0.71857 0.55211 1.00000 0.01515 0.01204 0.01069 -0.00571 0.00042 -0.00596 0.01176 0.00364 0.00022 0.00019 0.00017 0.00000 0.00132 0.00136 0.00124 0.00105 0.00102 0.00110 0.00053 C23 0.88128 0.80951 0.50710 1.00000 0.01375 0.01800 0.01534 -0.00532 -0.00190 -0.00220 0.01570 0.00390 0.00024 0.00021 0.00018 0.00000 0.00135 0.00150 0.00135 0.00115 0.00108 0.00115 0.00058 H23 0.80552 0.83965 0.53175 1.00000 0.01884 0.00000 0.00000 C24 0.93241 0.85576 0.42668 1.00000 0.02642 0.01885 0.01556 0.00122 -0.00762 -0.00749 0.01999 0.00409 0.00026 0.00022 0.00019 0.00000 0.00160 0.00157 0.00140 0.00120 0.00120 0.00129 0.00063 H24 0.89121 0.91736 0.39601 1.00000 0.02399 0.00000 0.00000 C25 1.04324 0.81299 0.39046 1.00000 0.03083 0.02217 0.01376 0.00053 -0.00105 -0.01734 0.02089 0.00409 0.00026 0.00022 0.00019 0.00000 0.00169 0.00164 0.00138 0.00120 0.00122 0.00138 0.00065 H25 1.07765 0.84475 0.33483 1.00000 0.02507 0.00000 0.00000 C26 1.10390 0.72324 0.43600 1.00000 0.01760 0.02233 0.02000 -0.00794 0.00435 -0.00843 0.01947 0.00413 0.00025 0.00022 0.00019 0.00000 0.00145 0.00161 0.00147 0.00125 0.00116 0.00125 0.00062 H26 1.18047 0.69443 0.41188 1.00000 0.02337 0.00000 0.00000 C27 1.05349 0.67556 0.51626 1.00000 0.01827 0.01411 0.01502 -0.00389 -0.00198 -0.00465 0.01550 0.00386 0.00024 0.00021 0.00018 0.00000 0.00142 0.00143 0.00135 0.00112 0.00110 0.00116 0.00058 H27 1.09505 0.61406 0.54682 1.00000 0.01860 0.00000 0.00000 C28 1.02298 0.95393 0.80413 1.00000 0.01946 0.00972 0.00855 -0.00050 -0.00302 -0.00324 0.01271 0.00378 0.00023 0.00019 0.00017 0.00000 0.00140 0.00134 0.00122 0.00104 0.00104 0.00112 0.00055 C29 0.93156 1.01044 0.85378 1.00000 0.02087 0.01623 0.01962 -0.00631 0.00232 -0.00529 0.01892 0.00424 0.00025 0.00021 0.00019 0.00000 0.00150 0.00150 0.00146 0.00119 0.00118 0.00123 0.00061 H29 0.85852 0.99557 0.86609 1.00000 0.02270 0.00000 0.00000 C30 0.94637 1.08851 0.88548 1.00000 0.03272 0.01655 0.02152 -0.01269 0.00527 -0.00168 0.02417 0.00450 0.00028 0.00022 0.00020 0.00000 0.00177 0.00158 0.00156 0.00128 0.00132 0.00135 0.00069 H30 0.88348 1.12692 0.91918 1.00000 0.02900 0.00000 0.00000 C31 1.05272 1.11035 0.86798 1.00000 0.04573 0.01703 0.01568 -0.00632 -0.00106 -0.01614 0.02423 0.00434 0.00029 0.00022 0.00019 0.00000 0.00200 0.00158 0.00145 0.00122 0.00136 0.00147 0.00070 H31 1.06317 1.16317 0.89033 1.00000 0.02908 0.00000 0.00000 C32 1.14322 1.05539 0.81817 1.00000 0.03265 0.02491 0.02121 -0.00782 -0.00048 -0.01906 0.02356 0.00417 0.00028 0.00023 0.00020 0.00000 0.00175 0.00171 0.00153 0.00131 0.00131 0.00145 0.00068 H32 1.21578 1.07115 0.80542 1.00000 0.02827 0.00000 0.00000 C33 1.12944 0.97713 0.78638 1.00000 0.01935 0.01732 0.01325 -0.00550 0.00056 -0.00611 0.01623 0.00390 0.00024 0.00021 0.00018 0.00000 0.00145 0.00149 0.00132 0.00114 0.00111 0.00120 0.00059 H33 1.19265 0.93929 0.75246 1.00000 0.01947 0.00000 0.00000 C34 1.12306 0.82861 0.67407 1.00000 0.01861 0.01175 0.01218 -0.00658 0.00257 -0.00766 0.01323 0.00375 0.00023 0.00020 0.00018 0.00000 0.00139 0.00137 0.00128 0.00107 0.00106 0.00113 0.00055 C35 1.11014 0.87864 0.58448 1.00000 0.02439 0.02073 0.01462 -0.00173 -0.00305 -0.01348 0.01845 0.00394 0.00026 0.00022 0.00018 0.00000 0.00154 0.00157 0.00137 0.00118 0.00116 0.00129 0.00061 H35 1.03700 0.91897 0.56948 1.00000 0.02215 0.00000 0.00000 C36 1.20460 0.86904 0.51771 1.00000 0.03727 0.04067 0.01258 -0.00711 0.00374 -0.02675 0.02715 0.00427 0.00029 0.00025 0.00020 0.00000 0.00191 0.00205 0.00143 0.00138 0.00131 0.00168 0.00075 H36 1.19653 0.90413 0.45710 1.00000 0.03258 0.00000 0.00000 C37 1.31019 0.80885 0.53883 1.00000 0.03349 0.04396 0.02246 -0.01753 0.01696 -0.02265 0.03137 0.00474 0.00030 0.00026 0.00022 0.00000 0.00190 0.00218 0.00166 0.00155 0.00142 0.00170 0.00081 H37 1.37411 0.80171 0.49236 1.00000 0.03765 0.00000 0.00000 C38 1.32391 0.75859 0.62740 1.00000 0.02242 0.02599 0.03327 -0.01119 0.00917 -0.00554 0.02806 0.00481 0.00028 0.00024 0.00022 0.00000 0.00163 0.00179 0.00183 0.00147 0.00137 0.00139 0.00074 H38 1.39688 0.71706 0.64148 1.00000 0.03367 0.00000 0.00000 C39 1.23068 0.76922 0.69531 1.00000 0.02058 0.01492 0.01941 -0.00295 0.00146 -0.00520 0.01872 0.00420 0.00024 0.00021 0.00020 0.00000 0.00149 0.00149 0.00145 0.00119 0.00117 0.00121 0.00061 H39 1.24012 0.73603 0.75630 1.00000 0.02246 0.00000 0.00000 O1 1.04219 0.63967 0.75576 1.00000 0.01791 0.00745 0.00978 -0.00191 -0.00421 -0.00144 0.01171 0.00251 0.00015 0.00013 0.00012 0.00000 0.00096 0.00091 0.00087 0.00072 0.00073 0.00076 0.00038 P1 0.86178 0.65230 0.64653 1.00000 0.01254 0.01095 0.00935 -0.00282 -0.00107 -0.00227 0.01098 0.00098 0.00006 0.00005 0.00004 0.00000 0.00033 0.00034 0.00031 0.00026 0.00026 0.00027 0.00014 P2 1.00001 0.85349 0.76102 1.00000 0.01218 0.00860 0.00895 -0.00204 -0.00170 -0.00146 0.01004 0.00096 0.00006 0.00005 0.00004 0.00000 0.00032 0.00033 0.00031 0.00026 0.00025 0.00027 0.00014 C41 0.63773 0.78038 0.86653 1.00000 0.01685 0.01345 0.00987 -0.00027 -0.00083 -0.00006 0.01462 0.00403 0.00023 0.00020 0.00017 0.00000 0.00138 0.00141 0.00126 0.00107 0.00105 0.00113 0.00057 C42 0.52283 0.78085 0.87237 1.00000 0.02005 0.02271 0.01524 -0.00456 -0.00072 -0.00488 0.01947 0.00422 0.00025 0.00022 0.00019 0.00000 0.00149 0.00162 0.00139 0.00122 0.00115 0.00127 0.00062 C43 0.43778 0.81585 0.93898 1.00000 0.01211 0.03292 0.01898 -0.00052 0.00146 -0.00084 0.02353 0.00471 0.00024 0.00024 0.00020 0.00000 0.00139 0.00184 0.00150 0.00135 0.00115 0.00130 0.00069 C44 0.46805 0.85212 1.00444 1.00000 0.01983 0.02359 0.01426 -0.00322 0.00648 0.00466 0.02255 0.00478 0.00025 0.00023 0.00019 0.00000 0.00153 0.00167 0.00141 0.00124 0.00117 0.00127 0.00068 C45 0.58117 0.85502 1.00321 1.00000 0.02596 0.01532 0.01188 -0.00275 -0.00119 -0.00033 0.01887 0.00427 0.00025 0.00021 0.00018 0.00000 0.00159 0.00148 0.00133 0.00114 0.00115 0.00124 0.00062 C46 0.66164 0.81941 0.93367 1.00000 0.01446 0.01157 0.01552 0.00101 -0.00175 -0.00083 0.01498 0.00405 0.00023 0.00020 0.00018 0.00000 0.00136 0.00139 0.00135 0.00110 0.00108 0.00111 0.00057 F42 0.48959 0.74417 0.80929 1.00000 0.02170 0.04950 0.02242 -0.01309 -0.00175 -0.01440 0.02914 0.00244 0.00015 0.00014 0.00011 0.00000 0.00092 0.00123 0.00092 0.00087 0.00074 0.00088 0.00043 F44 0.38719 0.88643 1.07065 1.00000 0.02841 0.04532 0.02227 -0.01102 0.01186 0.00565 0.03635 0.00303 0.00016 0.00015 0.00012 0.00000 0.00101 0.00124 0.00095 0.00089 0.00079 0.00090 0.00049 F46 0.77204 0.82317 0.93384 1.00000 0.01772 0.02382 0.01751 -0.00392 -0.00065 -0.00719 0.01947 0.00230 0.00013 0.00012 0.00011 0.00000 0.00084 0.00093 0.00082 0.00071 0.00066 0.00072 0.00036 Cl43 0.29659 0.81274 0.93964 1.00000 0.01320 0.07502 0.03112 -0.00456 0.00028 -0.00563 0.04225 0.00143 0.00007 0.00008 0.00006 0.00000 0.00037 0.00070 0.00045 0.00045 0.00032 0.00041 0.00024 Cl45 0.61936 0.90045 1.08539 1.00000 0.04805 0.03165 0.01874 -0.01340 -0.00009 -0.00882 0.03216 0.00118 0.00008 0.00006 0.00005 0.00000 0.00051 0.00045 0.00037 0.00033 0.00034 0.00039 0.00019 C51 0.66037 1.00224 0.68387 1.00000 0.01234 0.01310 0.01012 0.00119 -0.00124 0.00132 0.01340 0.00398 0.00022 0.00020 0.00017 0.00000 0.00130 0.00139 0.00125 0.00106 0.00101 0.00108 0.00056 C52 0.57799 0.97561 0.65049 1.00000 0.01733 0.01169 0.01385 0.00008 -0.00043 -0.00145 0.01537 0.00409 0.00024 0.00020 0.00018 0.00000 0.00140 0.00140 0.00132 0.00109 0.00109 0.00113 0.00057 C53 0.46844 1.03522 0.63701 1.00000 0.01546 0.02067 0.01717 0.00008 -0.00300 -0.00405 0.01836 0.00419 0.00024 0.00022 0.00019 0.00000 0.00140 0.00158 0.00141 0.00120 0.00112 0.00121 0.00061 C54 0.44019 1.12776 0.65848 1.00000 0.01339 0.02135 0.02101 -0.00026 -0.00026 0.00425 0.02127 0.00462 0.00024 0.00022 0.00020 0.00000 0.00140 0.00162 0.00150 0.00125 0.00115 0.00121 0.00065 C55 0.51869 1.16037 0.68998 1.00000 0.02285 0.01350 0.02204 -0.00496 0.00277 0.00104 0.02110 0.00451 0.00026 0.00021 0.00020 0.00000 0.00156 0.00149 0.00152 0.00121 0.00123 0.00123 0.00065 C56 0.62623 1.09663 0.70233 1.00000 0.01640 0.01779 0.01294 -0.00221 0.00083 -0.00284 0.01648 0.00412 0.00024 0.00021 0.00018 0.00000 0.00140 0.00151 0.00133 0.00114 0.00109 0.00118 0.00059 F52 0.60298 0.88592 0.62792 1.00000 0.02294 0.01521 0.02757 -0.00561 -0.00967 -0.00072 0.02165 0.00230 0.00014 0.00012 0.00011 0.00000 0.00089 0.00087 0.00093 0.00072 0.00073 0.00072 0.00037 F54 0.33404 1.18772 0.64660 1.00000 0.01554 0.03062 0.04446 -0.00526 -0.00514 0.00990 0.03364 0.00288 0.00014 0.00014 0.00013 0.00000 0.00088 0.00108 0.00116 0.00091 0.00081 0.00079 0.00046 F56 0.70196 1.13102 0.73303 1.00000 0.02411 0.01973 0.02836 -0.00840 -0.00634 -0.00457 0.02322 0.00234 0.00014 0.00012 0.00011 0.00000 0.00091 0.00092 0.00094 0.00076 0.00074 0.00075 0.00038 Cl53 0.37068 0.99567 0.59525 1.00000 0.01735 0.03289 0.03315 -0.00127 -0.00915 -0.00672 0.02775 0.00113 0.00006 0.00006 0.00005 0.00000 0.00036 0.00045 0.00042 0.00035 0.00031 0.00032 0.00017 Cl55 0.48365 1.27719 0.71382 1.00000 0.04101 0.01925 0.05132 -0.01637 -0.00767 0.00762 0.03853 0.00133 0.00008 0.00006 0.00007 0.00000 0.00050 0.00042 0.00054 0.00039 0.00042 0.00036 0.00021 C61 0.53375 0.45529 0.98080 1.00000 0.04793 0.06453 0.04425 0.01331 -0.01782 -0.02606 0.05209 0.00612 0.00035 0.00031 0.00027 0.00000 0.00259 0.00299 0.00244 0.00213 0.00200 0.00223 0.00114 H61A 0.48054 0.41487 0.98029 1.00000 0.06251 0.00000 0.00000 H61B 0.59179 0.41576 1.02186 1.00000 0.06251 0.00000 0.00000 C62 0.59489 0.47716 0.88548 1.00000 0.04105 0.08083 0.03709 0.01415 -0.01684 -0.02044 0.05458 0.00658 0.00035 0.00036 0.00026 0.00000 0.00233 0.00345 0.00223 0.00226 0.00185 0.00237 0.00123 H62A 0.65227 0.51346 0.88657 1.00000 0.06550 0.00000 0.00000 H62B 0.53787 0.52024 0.84500 1.00000 0.06550 0.00000 0.00000 C63 0.65731 0.38347 0.84502 1.00000 0.06929 0.08060 0.04310 0.01615 -0.02871 -0.02202 0.06549 0.00702 0.00042 0.00038 0.00030 0.00000 0.00317 0.00366 0.00252 0.00250 0.00233 0.00287 0.00140 H63A 0.71451 0.34066 0.88437 1.00000 0.09823 0.00000 0.00000 H63B 0.69613 0.40225 0.78370 1.00000 0.09823 0.00000 0.00000 H63C 0.60064 0.34840 0.84147 1.00000 0.09823 0.00000 0.00000 Final Structure Factor Calculation for 2008src0886 in P-1 Total number of l.s. parameters = 625 Maximum vector length = 511 Memory required = 6274 / 26061 wR2 = 0.0438 before cycle 9 for 11310 data and 0 / 625 parameters GooF = S = 1.081; Restrained GooF = 1.081 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0063 * P )^2 + 2.87 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0213 for 10129 Fo > 4sig(Fo) and 0.0267 for all 11310 data wR2 = 0.0438, GooF = S = 1.081, Restrained GooF = 1.081 for all data Occupancy sum of asymmetric unit = 69.00 for non-hydrogen and 39.00 for hydrogen atoms Principal mean square atomic displacements U 0.0147 0.0119 0.0085 Au1 0.0143 0.0119 0.0093 Au2 0.0175 0.0121 0.0068 C1 0.0164 0.0103 0.0049 C2 0.0185 0.0132 0.0110 C3 0.0246 0.0171 0.0105 C4 0.0279 0.0174 0.0092 C5 0.0221 0.0158 0.0092 C6 0.0111 0.0104 0.0069 C7 0.0126 0.0090 0.0077 C8 0.0143 0.0111 0.0105 C9 0.0225 0.0164 0.0094 C10 0.0205 0.0172 0.0102 C11 0.0164 0.0138 0.0085 C12 0.0219 0.0156 0.0092 C13 0.0371 0.0239 0.0137 C14 0.0456 0.0209 0.0107 C15 0.0164 0.0131 0.0123 C16 0.0221 0.0182 0.0136 C17 0.0360 0.0226 0.0128 C18 0.0620 0.0334 0.0140 C19 0.0830 0.0314 0.0142 C20 0.0500 0.0209 0.0184 C21 0.0175 0.0116 0.0062 C22 0.0197 0.0142 0.0132 C23 0.0286 0.0190 0.0124 C24 0.0359 0.0168 0.0100 C25 0.0281 0.0176 0.0127 C26 0.0183 0.0156 0.0126 C27 0.0198 0.0105 0.0079 C28 0.0258 0.0172 0.0137 C29 0.0398 0.0260 0.0068 C30 0.0470 0.0171 0.0087 C31 0.0395 0.0210 0.0102 C32 0.0212 0.0162 0.0113 C33 0.0224 0.0113 0.0060 C34 0.0292 0.0145 0.0117 C35 0.0530 0.0169 0.0115 C36 0.0593 0.0257 0.0091 C37 0.0434 0.0262 0.0146 C38 0.0250 0.0167 0.0144 C39 0.0191 0.0087 0.0073 O1 0.0131 0.0111 0.0087 P1 0.0129 0.0089 0.0083 P2 0.0222 0.0123 0.0093 C41 0.0230 0.0207 0.0147 C42 0.0403 0.0193 0.0110 C43 0.0418 0.0185 0.0073 C44 0.0305 0.0144 0.0118 C45 0.0206 0.0148 0.0095 C46 0.0502 0.0212 0.0160 F42 0.0643 0.0366 0.0081 F44 0.0240 0.0185 0.0159 F46 0.0818 0.0320 0.0129 Cl43 0.0497 0.0345 0.0123 Cl45 0.0216 0.0110 0.0076 C51 0.0215 0.0142 0.0104 C52 0.0242 0.0163 0.0146 C53 0.0351 0.0191 0.0096 C54 0.0326 0.0202 0.0106 C55 0.0213 0.0163 0.0118 C56 0.0324 0.0183 0.0142 F52 0.0497 0.0425 0.0087 F54 0.0308 0.0223 0.0165 F56 0.0391 0.0300 0.0141 Cl53 0.0571 0.0468 0.0117 Cl55 0.0871 0.0378 0.0313 C61 0.0983 0.0410 0.0245 C62 0.1027 0.0684 0.0254 C63 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.029 0.056 0.086 0.122 0.160 0.204 0.253 0.310 0.394 1.000 Number in group 1162. 1124. 1106. 1154. 1124. 1127. 1117. 1127. 1128. 1141. GooF 1.086 1.130 1.131 1.156 1.095 1.042 0.956 0.979 0.965 1.242 K 1.561 1.050 0.997 0.989 0.989 0.993 0.999 1.002 1.005 0.995 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.05 1.15 1.31 1.64 inf Number in group 1181. 1106. 1133. 1125. 1118. 1133. 1120. 1125. 1131. 1138. GooF 1.084 0.969 0.923 0.923 0.960 0.930 0.991 0.974 1.169 1.668 K 0.959 0.985 0.997 1.005 1.013 1.005 1.010 1.008 1.006 0.985 R1 0.060 0.046 0.038 0.032 0.029 0.022 0.019 0.015 0.014 0.017 Recommended weighting scheme: WGHT 0.0064 2.8613 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) 4 4 6 1572.94 1120.69 5.79 0.099 2.03 -5 -2 2 13198.52 14735.23 5.11 0.358 2.15 -2 6 8 4871.21 4100.90 4.75 0.189 1.42 -2 1 1 76457.18 84615.19 4.72 0.858 4.60 2 -3 3 14465.24 13011.99 4.70 0.336 2.60 3 4 6 877.67 620.93 4.59 0.073 2.18 1 4 0 69991.09 75172.39 4.48 0.808 3.52 0 -3 5 1229.68 943.93 4.44 0.091 2.27 -1 -3 1 86438.76 93471.52 4.43 0.902 4.15 0 7 3 24344.08 26517.10 4.39 0.480 1.94 -2 4 3 471.82 241.67 4.30 0.046 2.43 2 -1 1 89365.81 96495.87 4.29 0.916 4.70 1 1 4 71918.07 77504.55 4.27 0.821 3.76 -2 -5 1 46223.29 49598.10 4.14 0.657 2.59 0 1 3 65014.71 69804.59 4.06 0.779 4.90 -1 2 5 92851.13 98971.13 4.04 0.928 2.67 5 8 1 284.19 128.26 4.03 0.033 1.61 -3 0 6 10220.60 9254.25 3.95 0.284 1.96 2 4 7 5608.30 4978.16 3.86 0.208 2.02 0 2 7 2319.62 2716.09 3.83 0.154 2.11 -12 6 1 360.83 818.71 3.81 0.084 0.81 4 -3 3 3292.07 2826.03 3.76 0.157 2.01 2 4 3 81816.38 88356.13 3.74 0.877 3.15 1 7 3 335.15 185.04 3.69 0.040 2.01 0 1 5 75609.20 80046.20 3.66 0.834 2.98 5 8 6 3056.20 2623.97 3.63 0.151 1.51 -4 -4 3 497.41 322.40 3.60 0.053 2.06 -2 -4 2 39868.37 42697.46 3.59 0.609 2.77 1 -1 2 79717.64 87083.48 3.59 0.870 5.30 -1 1 4 34998.09 37457.77 3.58 0.571 3.35 7 7 8 144.23 27.34 3.55 0.015 1.31 -1 -4 2 88181.44 93642.29 3.55 0.902 2.92 -2 0 2 657.11 493.75 3.47 0.066 4.29 -3 -1 4 618.55 464.51 3.46 0.064 2.48 0 -4 4 395.31 266.97 3.43 0.048 2.29 3 5 5 1418.08 1699.36 3.43 0.122 2.23 0 0 6 22740.24 24156.15 3.40 0.458 2.44 5 3 6 10676.00 9774.40 3.37 0.292 1.90 -4 5 7 279.77 141.01 3.35 0.035 1.38 -3 -6 2 1338.55 1097.84 3.35 0.098 1.99 1 5 1 67716.03 71560.07 3.32 0.789 2.89 -4 5 4 121.49 7.97 3.32 0.008 1.63 0 14 14 1632.18 2285.92 3.32 0.141 0.79 -4 1 1 32885.21 34856.91 3.26 0.551 2.62 -7 -7 2 295.47 158.11 3.25 0.037 1.36 4 3 7 260.90 71.70 3.25 0.025 1.90 2 -4 4 127.86 45.45 3.24 0.020 2.06 0 -3 2 108330.30 115002.14 3.23 1.000 3.57 6 5 0 203.89 105.80 3.22 0.030 1.81 -4 -5 2 179.54 102.67 3.22 0.030 2.05 Bond lengths and angles Au1 - Distance Angles C41 2.0560 (0.0026) P1 2.2768 (0.0007) 171.04 (0.08) Au2 2.9581 (0.0001) 88.27 (0.08) 99.69 (0.02) Au1 - C41 P1 Au2 - Distance Angles C51 2.0676 (0.0026) P2 2.2880 (0.0007) 164.84 (0.08) Au1 2.9581 (0.0001) 96.17 (0.08) 96.46 (0.02) Au2 - C51 P2 C1 - Distance Angles C2 1.3989 (0.0036) C6 1.4010 (0.0037) 118.09 (0.24) P1 1.8204 (0.0027) 118.99 (0.20) 122.45 (0.20) C1 - C2 C6 C2 - Distance Angles O1 1.3869 (0.0030) C3 1.3921 (0.0036) 121.39 (0.23) C1 1.3989 (0.0036) 116.00 (0.22) 122.61 (0.24) C2 - O1 C3 C3 - Distance Angles C2 1.3921 (0.0036) C4 1.3945 (0.0039) 117.60 (0.25) C13 1.5166 (0.0038) 118.10 (0.24) 124.26 (0.24) C3 - C2 C4 C4 - Distance Angles C5 1.3924 (0.0039) C3 1.3945 (0.0039) 121.19 (0.26) H4 0.9500 119.40 119.40 C4 - C5 C3 C5 - Distance Angles C6 1.3886 (0.0039) C4 1.3924 (0.0039) 120.07 (0.26) H5 0.9500 119.96 119.96 C5 - C6 C4 C6 - Distance Angles C5 1.3886 (0.0039) C1 1.4010 (0.0037) 120.32 (0.26) H6 0.9500 119.84 119.84 C6 - C5 C1 C7 - Distance Angles C8 1.3961 (0.0036) C12 1.3967 (0.0035) 117.67 (0.23) P2 1.8327 (0.0025) 121.27 (0.19) 120.59 (0.20) C7 - C8 C12 C8 - Distance Angles O1 1.3867 (0.0029) C9 1.3901 (0.0035) 120.54 (0.23) C7 1.3961 (0.0036) 116.57 (0.22) 122.78 (0.23) C8 - O1 C9 C9 - Distance Angles C8 1.3901 (0.0035) C10 1.3974 (0.0037) 117.06 (0.24) C13 1.5242 (0.0038) 117.95 (0.23) 124.43 (0.24) C9 - C8 C10 C10 - Distance Angles C11 1.3807 (0.0039) C9 1.3974 (0.0037) 121.03 (0.25) H10 0.9500 119.49 119.49 C10 - C11 C9 C11 - Distance Angles C10 1.3807 (0.0039) C12 1.3899 (0.0037) 120.38 (0.25) H11 0.9500 119.81 119.81 C11 - C10 C12 C12 - Distance Angles C11 1.3899 (0.0037) C7 1.3967 (0.0035) 120.13 (0.25) H12 0.9500 119.93 119.93 C12 - C11 C7 C13 - Distance Angles C3 1.5166 (0.0038) C9 1.5242 (0.0038) 107.64 (0.22) C15 1.5253 (0.0038) 112.31 (0.23) 112.71 (0.23) C14 1.5558 (0.0040) 108.23 (0.23) 106.90 (0.22) 108.83 (0.24) C13 - C3 C9 C15 C14 - Distance Angles C13 1.5558 (0.0040) H14A 0.9800 109.47 H14B 0.9800 109.47 109.47 H14C 0.9800 109.47 109.47 109.47 C14 - C13 H14A H14B C15 - Distance Angles C13 1.5253 (0.0038) H15A 0.9800 109.47 H15B 0.9800 109.47 109.47 H15C 0.9800 109.47 109.47 109.47 C15 - C13 H15A H15B C16 - Distance Angles C21 1.3885 (0.0040) C17 1.3947 (0.0038) 119.46 (0.26) P1 1.8278 (0.0028) 119.17 (0.21) 121.36 (0.21) C16 - C21 C17 C17 - Distance Angles C18 1.3809 (0.0040) C16 1.3947 (0.0038) 120.20 (0.27) H17 0.9500 119.90 119.90 C17 - C18 C16 C18 - Distance Angles C19 1.3780 (0.0045) C17 1.3809 (0.0040) 120.04 (0.29) H18 0.9500 119.98 119.98 C18 - C19 C17 C19 - Distance Angles C18 1.3780 (0.0045) C20 1.3832 (0.0048) 120.27 (0.30) H19 0.9500 119.87 119.87 C19 - C18 C20 C20 - Distance Angles C19 1.3832 (0.0048) C21 1.3866 (0.0045) 120.07 (0.31) H20 0.9500 119.97 119.97 C20 - C19 C21 C21 - Distance Angles C20 1.3866 (0.0045) C16 1.3885 (0.0040) 119.92 (0.29) H21 0.9500 120.04 120.04 C21 - C20 C16 C22 - Distance Angles C23 1.3958 (0.0037) C27 1.4013 (0.0037) 119.59 (0.24) P1 1.8152 (0.0026) 118.00 (0.20) 121.84 (0.20) C22 - C23 C27 C23 - Distance Angles C24 1.3824 (0.0038) C22 1.3958 (0.0037) 120.07 (0.26) H23 0.9500 119.97 119.97 C23 - C24 C22 C24 - Distance Angles C23 1.3824 (0.0038) C25 1.3854 (0.0042) 120.53 (0.27) H24 0.9500 119.74 119.74 C24 - C23 C25 C25 - Distance Angles C24 1.3854 (0.0042) C26 1.3917 (0.0042) 119.64 (0.26) H25 0.9500 120.18 120.18 C25 - C24 C26 C26 - Distance Angles C27 1.3856 (0.0038) C25 1.3917 (0.0041) 120.51 (0.27) H26 0.9500 119.74 119.74 C26 - C27 C25 C27 - Distance Angles C26 1.3856 (0.0038) C22 1.4013 (0.0037) 119.65 (0.26) H27 0.9500 120.18 120.18 C27 - C26 C22 C28 - Distance Angles C29 1.3910 (0.0038) C33 1.3949 (0.0038) 118.96 (0.25) P2 1.8283 (0.0027) 119.45 (0.21) 121.56 (0.21) C28 - C29 C33 C29 - Distance Angles C30 1.3898 (0.0041) C28 1.3910 (0.0038) 120.44 (0.27) H29 0.9500 119.78 119.78 C29 - C30 C28 C30 - Distance Angles C31 1.3847 (0.0044) C29 1.3898 (0.0041) 120.04 (0.28) H30 0.9500 119.98 119.98 C30 - C31 C29 C31 - Distance Angles C32 1.3756 (0.0043) C30 1.3847 (0.0044) 119.85 (0.27) H31 0.9500 120.08 120.08 C31 - C32 C30 C32 - Distance Angles C31 1.3756 (0.0043) C33 1.3877 (0.0039) 120.58 (0.28) H32 0.9500 119.71 119.71 C32 - C31 C33 C33 - Distance Angles C32 1.3877 (0.0039) C28 1.3949 (0.0038) 120.13 (0.27) H33 0.9500 119.94 119.94 C33 - C32 C28 C34 - Distance Angles C39 1.3948 (0.0039) C35 1.3984 (0.0037) 119.74 (0.25) P2 1.8193 (0.0027) 122.32 (0.21) 117.68 (0.22) C34 - C39 C35 C35 - Distance Angles C36 1.3857 (0.0041) C34 1.3984 (0.0037) 119.63 (0.29) H35 0.9500 120.18 120.18 C35 - C36 C34 C36 - Distance Angles C37 1.3780 (0.0049) C35 1.3857 (0.0041) 120.31 (0.29) H36 0.9500 119.85 119.85 C36 - C37 C35 C37 - Distance Angles C36 1.3780 (0.0049) C38 1.3872 (0.0047) 120.54 (0.28) H37 0.9500 119.73 119.73 C37 - C36 C38 C38 - Distance Angles C39 1.3870 (0.0040) C37 1.3872 (0.0047) 119.74 (0.31) H38 0.9500 120.13 120.13 C38 - C39 C37 C39 - Distance Angles C38 1.3870 (0.0040) C34 1.3948 (0.0039) 120.01 (0.28) H39 0.9500 119.99 119.99 C39 - C38 C34 O1 - Distance Angles C8 1.3867 (0.0029) C2 1.3869 (0.0030) 116.18 (0.19) O1 - C8 P1 - Distance Angles C22 1.8152 (0.0026) C1 1.8204 (0.0027) 107.09 (0.12) C16 1.8278 (0.0028) 102.67 (0.12) 103.90 (0.12) Au1 2.2768 (0.0007) 121.19 (0.09) 109.98 (0.08) 110.50 (0.09) P1 - C22 C1 C16 P2 - Distance Angles C34 1.8193 (0.0027) C28 1.8283 (0.0028) 103.12 (0.12) C7 1.8327 (0.0025) 103.11 (0.12) 103.27 (0.12) Au2 2.2880 (0.0007) 117.77 (0.09) 104.06 (0.09) 122.93 (0.08) P2 - C34 C28 C7 C41 - Distance Angles C46 1.3786 (0.0038) C42 1.3841 (0.0039) 114.00 (0.25) Au1 2.0560 (0.0026) 126.61 (0.20) 119.38 (0.20) C41 - C46 C42 C42 - Distance Angles F42 1.3607 (0.0033) C43 1.3807 (0.0040) 116.70 (0.25) C41 1.3841 (0.0039) 118.90 (0.24) 124.40 (0.27) C42 - F42 C43 C43 - Distance Angles C44 1.3689 (0.0044) C42 1.3807 (0.0040) 118.47 (0.27) Cl43 1.7307 (0.0030) 121.09 (0.23) 120.44 (0.25) C43 - C44 C42 C44 - Distance Angles F44 1.3476 (0.0031) C43 1.3689 (0.0044) 119.95 (0.27) C45 1.3866 (0.0042) 119.22 (0.28) 120.83 (0.26) C44 - F44 C43 C45 - Distance Angles C44 1.3866 (0.0042) C46 1.3873 (0.0038) 117.41 (0.26) Cl45 1.7187 (0.0030) 120.90 (0.22) 121.69 (0.23) C45 - C44 C46 C46 - Distance Angles F46 1.3612 (0.0031) C41 1.3786 (0.0038) 118.80 (0.24) C45 1.3873 (0.0038) 116.32 (0.25) 124.88 (0.26) C46 - F46 C41 F42 - Distance Angles C42 1.3607 (0.0033) F42 - F44 - Distance Angles C44 1.3476 (0.0031) F44 - F46 - Distance Angles C46 1.3612 (0.0031) F46 - Cl43 - Distance Angles C43 1.7307 (0.0030) Cl43 - Cl45 - Distance Angles C45 1.7187 (0.0030) Cl45 - C51 - Distance Angles C52 1.3788 (0.0039) C56 1.3869 (0.0039) 114.33 (0.24) Au2 2.0676 (0.0026) 126.85 (0.21) 118.74 (0.20) C51 - C52 C56 C52 - Distance Angles F52 1.3535 (0.0032) C51 1.3788 (0.0039) 119.42 (0.24) C53 1.3889 (0.0038) 115.99 (0.25) 124.59 (0.27) C52 - F52 C51 C53 - Distance Angles C54 1.3825 (0.0043) C52 1.3889 (0.0038) 117.64 (0.27) Cl53 1.7226 (0.0030) 120.92 (0.22) 121.44 (0.23) C53 - C54 C52 C54 - Distance Angles F54 1.3532 (0.0032) C55 1.3736 (0.0043) 119.58 (0.27) C53 1.3825 (0.0043) 119.29 (0.27) 121.12 (0.26) C54 - F54 C55 C55 - Distance Angles C54 1.3736 (0.0043) C56 1.3870 (0.0040) 118.07 (0.27) Cl55 1.7259 (0.0030) 120.70 (0.23) 121.23 (0.24) C55 - C54 C56 C56 - Distance Angles F56 1.3543 (0.0032) C51 1.3869 (0.0039) 119.04 (0.24) C55 1.3870 (0.0039) 116.72 (0.25) 124.23 (0.27) C56 - F56 C51 F52 - Distance Angles C52 1.3535 (0.0032) F52 - F54 - Distance Angles C54 1.3532 (0.0032) F54 - F56 - Distance Angles C56 1.3543 (0.0032) F56 - Cl53 - Distance Angles C53 1.7226 (0.0030) Cl53 - Cl55 - Distance Angles C55 1.7259 (0.0030) Cl55 - C61 - Distance Angles C61_$1 1.5011 (0.0087) C62 1.5096 (0.0054) 114.41 (0.44) H61A 0.9900 108.66 108.66 H61B 0.9900 108.66 108.66 107.60 C61 - C61_$1 C62 H61A C62 - Distance Angles C61 1.5096 (0.0054) C63 1.5540 (0.0066) 113.28 (0.37) H62A 0.9900 108.92 108.92 H62B 0.9900 108.92 108.92 107.74 C62 - C61 C63 H62A C63 - Distance Angles C62 1.5540 (0.0066) H63A 0.9800 109.47 H63B 0.9800 109.47 109.47 H63C 0.9800 109.47 109.47 109.47 C63 - C62 H63A H63B FMAP and GRID set by program FMAP 2 3 37 GRID -1.471 -2 -2 1.471 2 2 R1 = 0.0255 for 11310 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.52 at 0.1883 0.2819 0.3210 [ 1.14 A from P1 ] Deepest hole -0.78 at 0.2507 0.2703 0.2868 [ 0.74 A from AU1 ] Mean = 0.00, Rms deviation from mean = 0.10 e/A^3, Highest memory used = 5820 / 41607 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.8117 0.7181 0.6790 1.00000 0.05 0.52 1.14 P1 1.34 AU1 2.25 C22 2.50 C16 Q2 1 1.1171 0.6158 0.8668 1.00000 0.05 0.49 0.71 C9 0.83 C8 1.77 C10 1.88 C7 Q3 1 1.0148 0.7864 0.8197 1.00000 0.05 0.49 0.69 C7 1.15 P2 1.84 C8 1.86 C12 Q4 1 1.0316 0.6974 0.8502 1.00000 0.05 0.47 0.71 C8 0.76 C7 1.78 O1 1.87 C12 Q5 1 1.1986 0.4235 0.8996 1.00000 0.05 0.47 0.71 C15 0.84 C13 1.30 H15C 1.41 H15A Shortest distances between peaks (including symmetry equivalents) 3 4 1.23 2 4 1.34 2 3 2.43 2 5 2.63 Time profile in seconds ----------------------- 0.20: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.02: Generate connectivity array 0.03: 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 0.05: Analyse other restraints etc. 14.57: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.05: OSF, H-atoms from difference map 0.05: Set up l.s. refinement 0.00: Generate idealized H-atoms 9.75: Structure factors and derivatives 39.83: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.09: Apply other restraints 4.33: Solve l.s. equations 0.00: Generate HTAB table 0.06: Other dependent quantities, CIF, tables 0.17: Analysis of variance 0.09: Merge reflections for Fourier and .fcf 0.19: Fourier summations 0.06: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008src0886 finished at 09:43:25 Total CPU time: 69.5 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++