+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2008src0881 started at 10:41:59 on 18-Sep-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008src0881 in P-1 CELL 0.71073 12.1958 13.3800 14.7281 94.551 95.856 94.182 ZERR 2.00 0.0001 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H O P CL AU UNIT 96 56 2 4 20 4 V = 2375.28 F(000) = 1364.0 Mu = 6.84 mm-1 Cell Wt = 2862.15 Rho = 2.001 MERG 2 OMIT -3.00 55.00 OMIT 1 -2 3 size 0.18 0.06 0.04 SHEL 7 0.77 FMAP 2 PLAN 5 ACTA BOND $H WGHT 0.001000 3.26310 L.S. 18 TEMP -153.00 FVAR 0.17893 AU1 6 0.709362 0.475174 0.298450 11.00000 0.01475 0.01546 = 0.01919 0.00049 0.00300 -0.00001 AU2 6 0.819959 -0.006435 0.211049 11.00000 0.01543 0.01612 = 0.02227 0.00240 0.00348 -0.00220 MOLE 1 C1 1 0.599932 0.245643 0.358396 11.00000 0.01963 0.01750 = 0.01593 -0.00277 0.00247 0.00091 C2 1 0.700335 0.203018 0.374613 11.00000 0.01830 0.02010 = 0.01646 -0.00360 0.00348 0.00054 C3 1 0.719700 0.139978 0.443117 11.00000 0.02098 0.02477 = 0.02480 -0.00096 -0.00041 0.00715 AFIX 43 H3 2 0.789117 0.112478 0.453155 11.00000 -1.20000 AFIX 0 C4 1 0.636295 0.117496 0.496946 11.00000 0.03946 0.02359 = 0.01498 0.00461 0.00162 0.00493 AFIX 43 H4 2 0.648830 0.074879 0.544926 11.00000 -1.20000 AFIX 0 C5 1 0.534602 0.156575 0.481522 11.00000 0.03157 0.02383 = 0.02410 0.00395 0.01124 -0.00023 AFIX 43 H5 2 0.477382 0.139793 0.518198 11.00000 -1.20000 AFIX 0 C6 1 0.516244 0.220191 0.412572 11.00000 0.02096 0.01959 = 0.02323 0.00278 0.00800 0.00461 AFIX 43 H6 2 0.446298 0.246637 0.402111 11.00000 -1.20000 AFIX 0 C7 1 0.970060 0.224568 0.302082 11.00000 0.01708 0.01553 = 0.01716 0.00214 0.00262 -0.00001 C8 1 0.884439 0.257553 0.349984 11.00000 0.01502 0.01760 = 0.01830 0.00666 -0.00084 0.00121 C9 1 0.903718 0.328202 0.424899 11.00000 0.02519 0.02269 = 0.01576 0.00299 0.00240 0.00645 AFIX 43 H9 2 0.844006 0.349529 0.456219 11.00000 -1.20000 AFIX 0 C10 1 1.011642 0.367744 0.453924 11.00000 0.03324 0.01558 = 0.01778 0.00339 -0.00340 0.00277 AFIX 43 H10 2 1.026221 0.415340 0.505948 11.00000 -1.20000 AFIX 0 C11 1 1.097268 0.337304 0.406583 11.00000 0.02288 0.02712 = 0.02101 0.00533 -0.00150 -0.00816 AFIX 43 H11 2 1.170566 0.365579 0.425397 11.00000 -1.20000 AFIX 0 C12 1 1.077720 0.266511 0.332487 11.00000 0.01739 0.02204 = 0.02414 0.00256 0.00513 -0.00189 AFIX 43 H12 2 1.137904 0.245737 0.301485 11.00000 -1.20000 AFIX 0 C13 1 0.451239 0.379520 0.273215 11.00000 0.01608 0.01483 = 0.03441 0.01088 0.00599 -0.00039 C14 1 0.434048 0.449066 0.344795 11.00000 0.02163 0.02630 = 0.03927 0.00757 0.01293 0.00447 AFIX 43 H14 2 0.489786 0.464805 0.394868 11.00000 -1.20000 AFIX 0 C15 1 0.336020 0.495398 0.343299 11.00000 0.03031 0.02554 = 0.06243 0.01044 0.02604 0.00754 AFIX 43 H15 2 0.324707 0.542771 0.392318 11.00000 -1.20000 AFIX 0 C16 1 0.255043 0.472936 0.270975 11.00000 0.02106 0.04065 = 0.07409 0.03091 0.01832 0.01161 AFIX 43 H16 2 0.188437 0.505689 0.269835 11.00000 -1.20000 AFIX 0 C17 1 0.269986 0.402677 0.199575 11.00000 0.01477 0.04287 = 0.06852 0.02375 0.00710 0.00063 AFIX 43 H17 2 0.213537 0.386879 0.150050 11.00000 -1.20000 AFIX 0 C18 1 0.368164 0.355540 0.201004 11.00000 0.01670 0.02777 = 0.04040 0.00889 0.00311 -0.00069 AFIX 43 H18 2 0.378484 0.306951 0.152646 11.00000 -1.20000 AFIX 0 C19 1 0.589313 0.260432 0.163421 11.00000 0.01340 0.01809 = 0.02009 0.00121 0.00116 0.00150 C20 1 0.573666 0.156220 0.157257 11.00000 0.02644 0.02034 = 0.01907 0.00066 -0.00037 -0.00407 AFIX 43 H20 2 0.559730 0.122881 0.210013 11.00000 -1.20000 AFIX 0 C21 1 0.578272 0.100884 0.074847 11.00000 0.03352 0.01659 = 0.02918 -0.00279 -0.00432 -0.00288 AFIX 43 H21 2 0.569101 0.029504 0.071107 11.00000 -1.20000 AFIX 0 C22 1 0.596351 0.149782 -0.002656 11.00000 0.02625 0.03251 = 0.02210 -0.00524 -0.00114 0.00453 AFIX 43 H22 2 0.597919 0.111651 -0.059671 11.00000 -1.20000 AFIX 0 C23 1 0.612086 0.253556 0.002542 11.00000 0.01860 0.03247 = 0.01873 0.00655 0.00088 0.00409 AFIX 43 H23 2 0.624844 0.286569 -0.050637 11.00000 -1.20000 AFIX 0 C24 1 0.609183 0.309216 0.085546 11.00000 0.02306 0.01724 = 0.02300 0.00317 0.00236 0.00265 AFIX 43 H24 2 0.620691 0.380490 0.089530 11.00000 -1.20000 AFIX 0 C25 1 1.079848 0.092060 0.188544 11.00000 0.01701 0.01555 = 0.02862 -0.00382 0.00334 0.00046 C26 1 1.124082 0.025973 0.248704 11.00000 0.02745 0.03148 = 0.04080 0.00449 0.01415 0.00724 AFIX 43 H26 2 1.080397 -0.000993 0.292190 11.00000 -1.20000 AFIX 0 C27 1 1.231760 -0.000380 0.245075 11.00000 0.03163 0.03141 = 0.05027 0.00089 0.00329 0.01114 AFIX 43 H27 2 1.261786 -0.044682 0.286573 11.00000 -1.20000 AFIX 0 C28 1 1.294964 0.037467 0.181611 11.00000 0.01918 0.02636 = 0.04999 -0.01477 0.00107 0.00516 AFIX 43 H28 2 1.369102 0.020507 0.180183 11.00000 -1.20000 AFIX 0 C29 1 1.250515 0.100382 0.119697 11.00000 0.02302 0.03702 = 0.03597 -0.00646 0.01369 -0.00174 AFIX 43 H29 2 1.293294 0.124438 0.074353 11.00000 -1.20000 AFIX 0 C30 1 1.143181 0.128406 0.123853 11.00000 0.02216 0.02845 = 0.02878 0.00100 0.00935 -0.00075 AFIX 43 H30 2 1.113475 0.172607 0.082109 11.00000 -1.20000 AFIX 0 C31 1 0.908581 0.202077 0.106897 11.00000 0.01498 0.02126 = 0.01972 -0.00105 0.00527 0.00166 C32 1 0.883114 0.150479 0.019977 11.00000 0.02058 0.02040 = 0.02641 -0.00525 0.00298 -0.00536 AFIX 43 H32 2 0.875167 0.079030 0.013638 11.00000 -1.20000 AFIX 0 C33 1 0.869561 0.203433 -0.056474 11.00000 0.02191 0.04541 = 0.01858 -0.00344 0.00378 -0.00180 AFIX 43 H33 2 0.853890 0.167886 -0.115366 11.00000 -1.20000 AFIX 0 C34 1 0.878404 0.307129 -0.048745 11.00000 0.03107 0.03773 = 0.02069 0.00947 0.00316 0.00318 AFIX 43 H34 2 0.869719 0.342801 -0.101935 11.00000 -1.20000 AFIX 0 C35 1 0.900018 0.358773 0.037068 11.00000 0.04730 0.02104 = 0.02997 0.00868 0.00556 0.00514 AFIX 43 H35 2 0.904634 0.430218 0.042959 11.00000 -1.20000 AFIX 0 C36 1 0.914956 0.306898 0.114402 11.00000 0.03431 0.02239 = 0.01787 -0.00290 0.00038 0.00363 AFIX 43 H36 2 0.929680 0.343008 0.173102 11.00000 -1.20000 AFIX 0 O1 3 0.777839 0.222255 0.313482 11.00000 0.01435 0.03023 = 0.01608 -0.00048 0.00359 0.00458 P1 4 0.588379 0.335219 0.271563 11.00000 0.01369 0.01500 = 0.02120 0.00209 0.00345 0.00065 P2 4 0.941772 0.130561 0.204364 11.00000 0.01403 0.01480 = 0.02190 -0.00008 0.00456 -0.00108 MOLE 2 C41 1 0.803179 0.610768 0.331069 11.00000 0.01968 0.01216 = 0.01667 0.00078 -0.00280 -0.00157 C42 1 0.762627 0.687483 0.384530 11.00000 0.01860 0.01803 = 0.01738 0.00354 0.00401 0.00380 C43 1 0.823775 0.778225 0.414050 11.00000 0.02915 0.01612 = 0.01571 -0.00091 0.00108 0.00721 C44 1 0.930132 0.794762 0.388853 11.00000 0.02351 0.01708 = 0.01499 -0.00015 -0.00319 -0.00341 C45 1 0.972938 0.720376 0.334342 11.00000 0.01702 0.02110 = 0.01855 0.00359 0.00123 -0.00311 C46 1 0.908440 0.631801 0.305654 11.00000 0.01941 0.01607 = 0.01660 -0.00124 0.00155 0.00272 CL42 5 0.631744 0.667808 0.420915 11.00000 0.02131 0.02718 = 0.03030 -0.00248 0.00881 0.00324 CL43 5 0.771422 0.869611 0.483540 11.00000 0.03227 0.02332 = 0.03652 -0.00770 0.00564 0.00813 CL44 5 1.008679 0.903509 0.430175 11.00000 0.03461 0.01909 = 0.03124 -0.00408 0.00172 -0.00612 CL45 5 1.106901 0.739469 0.306862 11.00000 0.02167 0.03041 = 0.03306 -0.00351 0.00777 -0.00752 CL46 5 0.963545 0.540168 0.237217 11.00000 0.02060 0.02388 = 0.03561 -0.00846 0.00842 -0.00045 MOLE 3 C51 1 0.717104 -0.137694 0.198125 11.00000 0.01676 0.01782 = 0.01630 0.00372 -0.00223 -0.00398 C52 1 0.613892 -0.149266 0.231508 11.00000 0.01977 0.01748 = 0.01827 0.00736 -0.00025 0.00281 C53 1 0.543328 -0.236868 0.214962 11.00000 0.01856 0.01940 = 0.02283 0.00787 0.00142 0.00101 C54 1 0.575866 -0.318580 0.162827 11.00000 0.02066 0.01639 = 0.02536 0.00675 0.00013 -0.00158 C55 1 0.677855 -0.311373 0.128230 11.00000 0.02599 0.01680 = 0.01985 0.00624 0.00261 0.00410 C56 1 0.746024 -0.222661 0.147304 11.00000 0.01939 0.01986 = 0.01940 0.00778 0.00393 -0.00049 CL52 5 0.571535 -0.049347 0.299733 11.00000 0.02593 0.01934 = 0.02849 0.00200 0.00822 0.00137 CL53 5 0.415743 -0.245218 0.256855 11.00000 0.01798 0.02663 = 0.03496 0.00572 0.00669 -0.00231 CL54 5 0.490969 -0.428551 0.141642 11.00000 0.02667 0.01575 = 0.04090 0.00515 0.00149 -0.00475 CL55 5 0.717124 -0.412096 0.061457 11.00000 0.03608 0.02019 = 0.04028 -0.00301 0.01162 0.00170 CL56 5 0.874910 -0.217742 0.105655 11.00000 0.02240 0.02649 = 0.03336 0.00528 0.01230 0.00078 HKLF 4 Covalent radii and connectivity table for 2008src0881 in P-1 C 0.770 H 0.320 O 0.660 P 1.100 CL 0.990 AU 1.440 Au1 - C41 P1 Au2 - C51 P2 C1 - C2 C6 P1 C2 - C3 O1 C1 C3 - C2 C4 C4 - C3 C5 C5 - C4 C6 C6 - C5 C1 C7 - C8 C12 P2 C8 - C9 O1 C7 C9 - C8 C10 C10 - C11 C9 C11 - C12 C10 C12 - C11 C7 C13 - C18 C14 P1 C14 - C15 C13 C15 - C16 C14 C16 - C15 C17 C17 - C16 C18 C18 - C17 C13 C19 - C20 C24 P1 C20 - C21 C19 C21 - C20 C22 C22 - C23 C21 C23 - C22 C24 C24 - C23 C19 C25 - C30 C26 P2 C26 - C27 C25 C27 - C28 C26 C28 - C27 C29 C29 - C28 C30 C30 - C25 C29 C31 - C36 C32 P2 C32 - C33 C31 C33 - C34 C32 C34 - C33 C35 C35 - C34 C36 C36 - C35 C31 O1 - C8 C2 P1 - C19 C13 C1 Au1 P2 - C31 C7 C25 Au2 C41 - C46 C42 Au1 C42 - C43 C41 Cl42 C43 - C42 C44 Cl43 C44 - C43 C45 Cl44 C45 - C46 C44 Cl45 C46 - C45 C41 Cl46 Cl42 - C42 Cl43 - C43 Cl44 - C44 Cl45 - C45 Cl46 - C46 C51 - C56 C52 Au2 C52 - C53 C51 Cl52 C53 - C54 C52 Cl53 C54 - C53 C55 Cl54 C55 - C56 C54 Cl55 C56 - C55 C51 Cl56 Cl52 - C52 Cl53 - C53 Cl54 - C54 Cl55 - C55 Cl56 - C56 51406 Reflections read, of which 107 rejected -15 =< h =< 15, -17 =< k =< 17, -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) 3 6 0 37.80 0.93 7 5.37 1 12 9 1.17 4.50 2 31.22 2 Inconsistent equivalents 10872 Unique reflections, of which 0 suppressed R(int) = 0.0529 R(sigma) = 0.0454 Friedel opposites merged Maximum memory for data reduction = 4433 / 108133 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 = 5922 / 768267 wR2 = 0.0565 before cycle 1 for 10872 data and 568 / 568 parameters GooF = S = 1.057; Restrained GooF = 1.057 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 0.058 OSF Mean shift/esd = 0.011 Maximum = 0.085 for U33 Au2 Max. shift = 0.000 A for H22 Max. dU = 0.000 for C30 Least-squares cycle 2 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 2 for 10872 data and 568 / 568 parameters GooF = S = 1.057; Restrained GooF = 1.057 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 0.032 OSF Mean shift/esd = 0.004 Maximum = 0.033 for U33 Au2 Max. shift = 0.000 A for C22 Max. dU = 0.000 for C30 Least-squares cycle 3 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 3 for 10872 data and 568 / 568 parameters GooF = S = 1.058; Restrained GooF = 1.058 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 -0.003 OSF Mean shift/esd = 0.000 Maximum = -0.003 for OSF Max. shift = 0.000 A for H15 Max. dU = 0.000 for C10 Least-squares cycle 4 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 4 for 10872 data and 568 / 568 parameters GooF = S = 1.058; Restrained GooF = 1.058 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 -0.001 OSF Mean shift/esd = 0.000 Maximum = 0.002 for x Au1 Max. shift = 0.000 A for C12 Max. dU = 0.000 for C30 Least-squares cycle 5 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 5 for 10872 data and 568 / 568 parameters GooF = S = 1.057; Restrained GooF = 1.057 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.002 for x Au1 Max. shift = 0.000 A for C28 Max. dU = 0.000 for C6 Least-squares cycle 6 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 6 for 10872 data and 568 / 568 parameters GooF = S = 1.057; Restrained GooF = 1.057 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.002 for x Au1 Max. shift = 0.000 A for H5 Max. dU = 0.000 for C35 Least-squares cycle 7 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 7 for 10872 data and 568 / 568 parameters GooF = S = 1.057; Restrained GooF = 1.057 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.002 for x Au1 Max. shift = 0.000 A for C43 Max. dU = 0.000 for C15 Least-squares cycle 8 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 8 for 10872 data and 568 / 568 parameters GooF = S = 1.057; Restrained GooF = 1.057 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.002 for x Au1 Max. shift = 0.000 A for C52 Max. dU = 0.000 for C52 Least-squares cycle 9 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 9 for 10872 data and 568 / 568 parameters GooF = S = 1.057; Restrained GooF = 1.057 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.002 for x Au1 Max. shift = 0.000 A for H15 Max. dU = 0.000 for C15 Least-squares cycle 10 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 10 for 10872 data and 568 / 568 parameters GooF = S = 1.057; Restrained GooF = 1.057 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 0.001 OSF Mean shift/esd = 0.000 Maximum = 0.002 for x Au1 Max. shift = 0.000 A for C43 Max. dU = 0.000 for C27 Least-squares cycle 11 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 11 for 10872 data and 568 / 568 parameters GooF = S = 1.058; Restrained GooF = 1.058 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.002 for x Au1 Max. shift = 0.000 A for C19 Max. dU = 0.000 for C35 Least-squares cycle 12 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 12 for 10872 data and 568 / 568 parameters GooF = S = 1.057; Restrained GooF = 1.057 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.002 for x Au1 Max. shift = 0.000 A for C46 Max. dU = 0.000 for C27 Least-squares cycle 13 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 13 for 10872 data and 568 / 568 parameters GooF = S = 1.057; Restrained GooF = 1.057 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.002 for x Au1 Max. shift = 0.000 A for C45 Max. dU = 0.000 for C28 Least-squares cycle 14 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 14 for 10872 data and 568 / 568 parameters GooF = S = 1.058; Restrained GooF = 1.058 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 -0.001 OSF Mean shift/esd = 0.000 Maximum = 0.002 for x Au1 Max. shift = 0.000 A for H15 Max. dU = 0.000 for C27 Least-squares cycle 15 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 15 for 10872 data and 568 / 568 parameters GooF = S = 1.057; Restrained GooF = 1.057 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.002 for x Au1 Max. shift = 0.000 A for C45 Max. dU = 0.000 for C19 Least-squares cycle 16 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 16 for 10872 data and 568 / 568 parameters GooF = S = 1.057; Restrained GooF = 1.057 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.002 for x Au1 Max. shift = 0.000 A for C46 Max. dU = 0.000 for C53 Least-squares cycle 17 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 17 for 10872 data and 568 / 568 parameters GooF = S = 1.058; Restrained GooF = 1.058 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.002 for x Au1 Max. shift = 0.000 A for C52 Max. dU = 0.000 for C16 Least-squares cycle 18 Maximum vector length = 511 Memory required = 5922 / 768267 wR2 = 0.0566 before cycle 18 for 10872 data and 568 / 568 parameters GooF = S = 1.057; Restrained GooF = 1.057 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.17894 0.00009 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.002 for x Au1 Max. shift = 0.000 A for C43 Max. dU = 0.000 for C16 No correlation matrix elements larger than 0.500 Idealized hydrogen atom generation before cycle 19 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H3 0.7891 0.1125 0.4532 43 0.950 0.000 C3 C2 C4 H4 0.6488 0.0749 0.5449 43 0.950 0.000 C4 C3 C5 H5 0.4774 0.1398 0.5182 43 0.950 0.000 C5 C4 C6 H6 0.4463 0.2466 0.4021 43 0.950 0.000 C6 C5 C1 H9 0.8440 0.3495 0.4562 43 0.950 0.000 C9 C8 C10 H10 1.0262 0.4153 0.5059 43 0.950 0.000 C10 C11 C9 H11 1.1706 0.3656 0.4254 43 0.950 0.000 C11 C12 C10 H12 1.1379 0.2457 0.3015 43 0.950 0.000 C12 C11 C7 H14 0.4898 0.4648 0.3949 43 0.950 0.000 C14 C15 C13 H15 0.3247 0.5428 0.3923 43 0.950 0.000 C15 C16 C14 H16 0.1884 0.5057 0.2698 43 0.950 0.000 C16 C15 C17 H17 0.2135 0.3869 0.1501 43 0.950 0.000 C17 C16 C18 H18 0.3785 0.3069 0.1527 43 0.950 0.000 C18 C17 C13 H20 0.5597 0.1229 0.2100 43 0.950 0.000 C20 C21 C19 H21 0.5691 0.0295 0.0711 43 0.950 0.000 C21 C20 C22 H22 0.5979 0.1117 -0.0597 43 0.950 0.000 C22 C23 C21 H23 0.6249 0.2866 -0.0506 43 0.950 0.000 C23 C22 C24 H24 0.6207 0.3805 0.0895 43 0.950 0.000 C24 C23 C19 H26 1.0804 -0.0010 0.2922 43 0.950 0.000 C26 C27 C25 H27 1.2618 -0.0447 0.2866 43 0.950 0.000 C27 C28 C26 H28 1.3691 0.0205 0.1802 43 0.950 0.000 C28 C27 C29 H29 1.2933 0.1244 0.0744 43 0.950 0.000 C29 C28 C30 H30 1.1135 0.1726 0.0821 43 0.950 0.000 C30 C25 C29 H32 0.8752 0.0790 0.0136 43 0.950 0.000 C32 C33 C31 H33 0.8539 0.1679 -0.1154 43 0.950 0.000 C33 C34 C32 H34 0.8697 0.3428 -0.1019 43 0.950 0.000 C34 C33 C35 H35 0.9046 0.4302 0.0430 43 0.950 0.000 C35 C34 C36 H36 0.9297 0.3430 0.1731 43 0.950 0.000 C36 C35 C31 2008src0881 in P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Au1 0.70936 0.47517 0.29845 1.00000 0.01475 0.01546 0.01919 0.00049 0.00300 -0.00001 0.01651 0.00025 0.00001 0.00001 0.00001 0.00000 0.00008 0.00008 0.00008 0.00006 0.00006 0.00005 0.00004 Au2 0.81996 -0.00643 0.21105 1.00000 0.01543 0.01613 0.02228 0.00240 0.00348 -0.00221 0.01798 0.00026 0.00001 0.00001 0.00001 0.00000 0.00008 0.00008 0.00008 0.00006 0.00006 0.00006 0.00004 C1 0.59993 0.24564 0.35840 1.00000 0.01963 0.01743 0.01589 -0.00279 0.00246 0.00090 0.01787 0.00655 0.00029 0.00026 0.00024 0.00000 0.00191 0.00186 0.00185 0.00147 0.00147 0.00148 0.00076 C2 0.70034 0.20301 0.37461 1.00000 0.01829 0.02011 0.01644 -0.00363 0.00347 0.00049 0.01850 0.00664 0.00029 0.00027 0.00024 0.00000 0.00189 0.00194 0.00186 0.00150 0.00147 0.00149 0.00077 C3 0.71971 0.13998 0.44312 1.00000 0.02095 0.02475 0.02482 -0.00097 -0.00042 0.00719 0.02361 0.00707 0.00031 0.00028 0.00026 0.00000 0.00201 0.00210 0.00213 0.00167 0.00162 0.00161 0.00084 H3 0.78912 0.11248 0.45316 1.00000 0.02833 0.00000 0.00000 C4 0.63629 0.11750 0.49695 1.00000 0.03945 0.02355 0.01498 0.00459 0.00160 0.00490 0.02581 0.00732 0.00034 0.00029 0.00025 0.00000 0.00247 0.00213 0.00194 0.00161 0.00171 0.00180 0.00089 H4 0.64882 0.07488 0.54492 1.00000 0.03098 0.00000 0.00000 C5 0.53461 0.15658 0.48152 1.00000 0.03153 0.02381 0.02412 0.00392 0.01128 -0.00025 0.02594 0.00751 0.00034 0.00029 0.00027 0.00000 0.00230 0.00214 0.00215 0.00169 0.00175 0.00174 0.00089 H5 0.47739 0.13981 0.51820 1.00000 0.03113 0.00000 0.00000 C6 0.51625 0.22019 0.41257 1.00000 0.02095 0.01957 0.02319 0.00279 0.00799 0.00462 0.02065 0.00703 0.00030 0.00027 0.00025 0.00000 0.00198 0.00195 0.00204 0.00158 0.00158 0.00153 0.00080 H6 0.44631 0.24664 0.40211 1.00000 0.02478 0.00000 0.00000 C7 0.97005 0.22456 0.30207 1.00000 0.01702 0.01549 0.01713 0.00211 0.00258 -0.00002 0.01653 0.00658 0.00028 0.00026 0.00024 0.00000 0.00184 0.00181 0.00184 0.00144 0.00144 0.00142 0.00074 C8 0.88444 0.25755 0.34999 1.00000 0.01501 0.01759 0.01831 0.00670 -0.00087 0.00121 0.01688 0.00668 0.00028 0.00026 0.00024 0.00000 0.00181 0.00186 0.00188 0.00149 0.00144 0.00142 0.00075 C9 0.90372 0.32820 0.42489 1.00000 0.02515 0.02268 0.01572 0.00298 0.00243 0.00642 0.02088 0.00697 0.00031 0.00027 0.00024 0.00000 0.00207 0.00201 0.00189 0.00155 0.00154 0.00160 0.00080 H9 0.84401 0.34953 0.45620 1.00000 0.02505 0.00000 0.00000 C10 1.01163 0.36773 0.45392 1.00000 0.03328 0.01552 0.01776 0.00341 -0.00340 0.00280 0.02247 0.00713 0.00032 0.00027 0.00025 0.00000 0.00228 0.00189 0.00196 0.00153 0.00165 0.00162 0.00084 H10 1.02621 0.41532 0.50594 1.00000 0.02696 0.00000 0.00000 C11 1.09726 0.33730 0.40659 1.00000 0.02288 0.02712 0.02100 0.00538 -0.00148 -0.00818 0.02426 0.00713 0.00032 0.00029 0.00025 0.00000 0.00207 0.00218 0.00206 0.00169 0.00161 0.00166 0.00087 H11 1.17055 0.36558 0.42540 1.00000 0.02911 0.00000 0.00000 C12 1.07772 0.26651 0.33249 1.00000 0.01740 0.02198 0.02412 0.00257 0.00516 -0.00191 0.02111 0.00686 0.00030 0.00027 0.00025 0.00000 0.00190 0.00200 0.00207 0.00161 0.00155 0.00153 0.00081 H12 1.13791 0.24574 0.30149 1.00000 0.02533 0.00000 0.00000 C13 0.45124 0.37952 0.27321 1.00000 0.01608 0.01481 0.03433 0.01087 0.00596 -0.00040 0.02113 0.00727 0.00029 0.00027 0.00027 0.00000 0.00189 0.00186 0.00229 0.00164 0.00163 0.00146 0.00082 C14 0.43404 0.44906 0.34480 1.00000 0.02161 0.02626 0.03924 0.00756 0.01288 0.00443 0.02800 0.00823 0.00032 0.00029 0.00029 0.00000 0.00211 0.00221 0.00255 0.00188 0.00183 0.00170 0.00094 H14 0.48977 0.46479 0.39487 1.00000 0.03360 0.00000 0.00000 C15 0.33602 0.49540 0.34330 1.00000 0.03027 0.02549 0.06234 0.01038 0.02600 0.00752 0.03730 0.00949 0.00035 0.00032 0.00035 0.00000 0.00249 0.00233 0.00330 0.00218 0.00234 0.00189 0.00114 H15 0.32472 0.54278 0.39232 1.00000 0.04476 0.00000 0.00000 C16 0.25504 0.47293 0.27098 1.00000 0.02104 0.04067 0.07415 0.03096 0.01834 0.01160 0.04253 0.01019 0.00036 0.00035 0.00037 0.00000 0.00235 0.00282 0.00377 0.00267 0.00240 0.00201 0.00128 H16 0.18843 0.50568 0.26985 1.00000 0.05104 0.00000 0.00000 C17 0.26999 0.40268 0.19958 1.00000 0.01472 0.04286 0.06845 0.02367 0.00709 0.00059 0.04091 0.00959 0.00034 0.00035 0.00036 0.00000 0.00213 0.00284 0.00357 0.00258 0.00214 0.00192 0.00122 H17 0.21355 0.38688 0.15005 1.00000 0.04909 0.00000 0.00000 C18 0.36817 0.35554 0.20101 1.00000 0.01669 0.02773 0.04046 0.00890 0.00316 -0.00073 0.02810 0.00782 0.00030 0.00030 0.00030 0.00000 0.00200 0.00224 0.00255 0.00190 0.00176 0.00166 0.00093 H18 0.37849 0.30695 0.15265 1.00000 0.03372 0.00000 0.00000 C19 0.58932 0.26043 0.16342 1.00000 0.01337 0.01810 0.02008 0.00122 0.00118 0.00150 0.01724 0.00663 0.00028 0.00026 0.00024 0.00000 0.00178 0.00188 0.00192 0.00150 0.00144 0.00143 0.00075 C20 0.57366 0.15622 0.15725 1.00000 0.02639 0.02034 0.01904 0.00062 -0.00034 -0.00408 0.02247 0.00677 0.00031 0.00028 0.00026 0.00000 0.00211 0.00200 0.00198 0.00157 0.00159 0.00160 0.00083 H20 0.55973 0.12287 0.21000 1.00000 0.02696 0.00000 0.00000 C21 0.57826 0.10089 0.07485 1.00000 0.03345 0.01660 0.02920 -0.00278 -0.00430 -0.00288 0.02745 0.00716 0.00033 0.00029 0.00027 0.00000 0.00235 0.00200 0.00229 0.00169 0.00182 0.00170 0.00092 H21 0.56909 0.02951 0.07111 1.00000 0.03294 0.00000 0.00000 C22 0.59634 0.14979 -0.00265 1.00000 0.02622 0.03248 0.02205 -0.00527 -0.00117 0.00452 0.02749 0.00745 0.00032 0.00031 0.00027 0.00000 0.00219 0.00236 0.00213 0.00176 0.00168 0.00178 0.00091 H22 0.59789 0.11166 -0.05967 1.00000 0.03298 0.00000 0.00000 C23 0.61209 0.25355 0.00254 1.00000 0.01858 0.03250 0.01870 0.00652 0.00087 0.00408 0.02301 0.00714 0.00030 0.00030 0.00026 0.00000 0.00196 0.00227 0.00198 0.00168 0.00153 0.00164 0.00084 H23 0.62487 0.28656 -0.05064 1.00000 0.02761 0.00000 0.00000 C24 0.60919 0.30922 0.08555 1.00000 0.02309 0.01720 0.02300 0.00316 0.00239 0.00264 0.02098 0.00704 0.00030 0.00028 0.00025 0.00000 0.00203 0.00191 0.00205 0.00157 0.00159 0.00153 0.00081 H24 0.62069 0.38049 0.08953 1.00000 0.02518 0.00000 0.00000 C25 1.07985 0.09207 0.18854 1.00000 0.01700 0.01553 0.02862 -0.00384 0.00334 0.00049 0.02068 0.00678 0.00029 0.00027 0.00026 0.00000 0.00192 0.00187 0.00218 0.00160 0.00159 0.00148 0.00081 C26 1.12408 0.02598 0.24871 1.00000 0.02748 0.03152 0.04077 0.00447 0.01415 0.00724 0.03222 0.00816 0.00034 0.00031 0.00030 0.00000 0.00232 0.00240 0.00266 0.00199 0.00195 0.00184 0.00100 H26 1.08040 -0.00098 0.29219 1.00000 0.03867 0.00000 0.00000 C27 1.23175 -0.00038 0.24508 1.00000 0.03154 0.03140 0.05022 0.00094 0.00330 0.01115 0.03752 0.00842 0.00036 0.00033 0.00033 0.00000 0.00249 0.00250 0.00300 0.00215 0.00217 0.00196 0.00109 H27 1.26178 -0.04469 0.28657 1.00000 0.04502 0.00000 0.00000 C28 1.29495 0.03747 0.18162 1.00000 0.01909 0.02637 0.04998 -0.01476 0.00104 0.00511 0.03281 0.00744 0.00033 0.00030 0.00031 0.00000 0.00213 0.00228 0.00286 0.00204 0.00194 0.00172 0.00102 H28 1.36909 0.02051 0.18019 1.00000 0.03938 0.00000 0.00000 C29 1.25051 0.10038 0.11970 1.00000 0.02303 0.03695 0.03598 -0.00645 0.01370 -0.00179 0.03199 0.00771 0.00033 0.00032 0.00030 0.00000 0.00220 0.00252 0.00252 0.00199 0.00187 0.00186 0.00100 H29 1.29329 0.12443 0.07436 1.00000 0.03838 0.00000 0.00000 C30 1.14319 0.12841 0.12386 1.00000 0.02212 0.02835 0.02874 0.00103 0.00930 -0.00072 0.02617 0.00732 0.00031 0.00030 0.00027 0.00000 0.00209 0.00223 0.00226 0.00176 0.00170 0.00169 0.00089 H30 1.11349 0.17262 0.08212 1.00000 0.03140 0.00000 0.00000 C31 0.90858 0.20207 0.10690 1.00000 0.01492 0.02126 0.01973 -0.00105 0.00527 0.00167 0.01855 0.00678 0.00028 0.00027 0.00025 0.00000 0.00183 0.00196 0.00193 0.00154 0.00147 0.00147 0.00077 C32 0.88312 0.15049 0.01998 1.00000 0.02050 0.02038 0.02641 -0.00524 0.00302 -0.00536 0.02313 0.00687 0.00030 0.00029 0.00026 0.00000 0.00201 0.00199 0.00216 0.00165 0.00163 0.00157 0.00085 H32 0.87516 0.07904 0.01364 1.00000 0.02776 0.00000 0.00000 C33 0.86957 0.20343 -0.05647 1.00000 0.02186 0.04540 0.01857 -0.00344 0.00376 -0.00181 0.02906 0.00765 0.00031 0.00033 0.00027 0.00000 0.00211 0.00271 0.00209 0.00186 0.00163 0.00186 0.00095 H33 0.85391 0.16788 -0.11536 1.00000 0.03487 0.00000 0.00000 C34 0.87840 0.30713 -0.04875 1.00000 0.03102 0.03773 0.02067 0.00945 0.00313 0.00320 0.02939 0.00781 0.00033 0.00032 0.00027 0.00000 0.00235 0.00256 0.00214 0.00185 0.00175 0.00190 0.00095 H34 0.86970 0.34280 -0.10194 1.00000 0.03527 0.00000 0.00000 C35 0.90002 0.35877 0.03707 1.00000 0.04725 0.02098 0.02999 0.00869 0.00557 0.00515 0.03218 0.00827 0.00036 0.00031 0.00028 0.00000 0.00276 0.00216 0.00240 0.00182 0.00202 0.00191 0.00100 H35 0.90464 0.43022 0.04297 1.00000 0.03862 0.00000 0.00000 C36 0.91495 0.30690 0.11440 1.00000 0.03421 0.02245 0.01786 -0.00291 0.00037 0.00363 0.02520 0.00730 0.00032 0.00029 0.00026 0.00000 0.00233 0.00209 0.00200 0.00161 0.00169 0.00172 0.00087 H36 0.92967 0.34301 0.17310 1.00000 0.03024 0.00000 0.00000 O1 0.77783 0.22225 0.31348 1.00000 0.01434 0.03020 0.01607 -0.00045 0.00362 0.00458 0.02007 0.00460 0.00019 0.00019 0.00016 0.00000 0.00128 0.00150 0.00132 0.00110 0.00102 0.00109 0.00056 P1 0.58838 0.33522 0.27156 1.00000 0.01369 0.01502 0.02119 0.00210 0.00345 0.00065 0.01653 0.00178 0.00007 0.00007 0.00007 0.00000 0.00046 0.00047 0.00050 0.00038 0.00037 0.00036 0.00020 P2 0.94177 0.13056 0.20436 1.00000 0.01404 0.01481 0.02189 -0.00008 0.00455 -0.00107 0.01693 0.00177 0.00007 0.00007 0.00007 0.00000 0.00046 0.00047 0.00051 0.00038 0.00038 0.00036 0.00020 C41 0.80317 0.61076 0.33107 1.00000 0.01969 0.01217 0.01662 0.00079 -0.00280 -0.00156 0.01666 0.00642 0.00029 0.00025 0.00024 0.00000 0.00189 0.00175 0.00183 0.00142 0.00145 0.00142 0.00075 C42 0.76263 0.68749 0.38453 1.00000 0.01854 0.01803 0.01737 0.00357 0.00400 0.00382 0.01762 0.00683 0.00029 0.00026 0.00024 0.00000 0.00188 0.00189 0.00186 0.00149 0.00146 0.00147 0.00076 C43 0.82377 0.77822 0.41405 1.00000 0.02913 0.01610 0.01569 -0.00092 0.00108 0.00724 0.02026 0.00695 0.00031 0.00027 0.00024 0.00000 0.00214 0.00189 0.00187 0.00149 0.00157 0.00157 0.00080 C44 0.93014 0.79476 0.38885 1.00000 0.02348 0.01705 0.01497 -0.00015 -0.00320 -0.00341 0.01920 0.00652 0.00030 0.00027 0.00024 0.00000 0.00201 0.00188 0.00184 0.00147 0.00150 0.00152 0.00078 C45 0.97293 0.72036 0.33435 1.00000 0.01697 0.02107 0.01856 0.00357 0.00125 -0.00312 0.01905 0.00675 0.00029 0.00027 0.00025 0.00000 0.00188 0.00196 0.00190 0.00154 0.00148 0.00150 0.00078 C46 0.90844 0.63181 0.30566 1.00000 0.01941 0.01608 0.01657 -0.00125 0.00155 0.00278 0.01746 0.00660 0.00029 0.00026 0.00024 0.00000 0.00191 0.00185 0.00186 0.00146 0.00147 0.00146 0.00076 Cl42 0.63174 0.66781 0.42092 1.00000 0.02131 0.02718 0.03031 -0.00248 0.00881 0.00323 0.02606 0.00184 0.00008 0.00007 0.00007 0.00000 0.00048 0.00052 0.00054 0.00041 0.00040 0.00039 0.00021 Cl43 0.77142 0.86961 0.48354 1.00000 0.03227 0.02332 0.03652 -0.00770 0.00564 0.00814 0.03084 0.00192 0.00008 0.00007 0.00007 0.00000 0.00056 0.00052 0.00059 0.00043 0.00045 0.00042 0.00023 Cl44 1.00868 0.90351 0.43018 1.00000 0.03461 0.01910 0.03125 -0.00408 0.00173 -0.00612 0.02920 0.00178 0.00008 0.00007 0.00007 0.00000 0.00056 0.00049 0.00056 0.00041 0.00044 0.00041 0.00022 Cl45 1.10690 0.73947 0.30686 1.00000 0.02166 0.03042 0.03308 -0.00352 0.00777 -0.00752 0.02887 0.00181 0.00008 0.00008 0.00007 0.00000 0.00050 0.00054 0.00056 0.00043 0.00041 0.00041 0.00022 Cl46 0.96354 0.54017 0.23722 1.00000 0.02061 0.02388 0.03562 -0.00847 0.00842 -0.00045 0.02704 0.00180 0.00008 0.00007 0.00007 0.00000 0.00048 0.00050 0.00057 0.00042 0.00041 0.00038 0.00022 C51 0.71711 -0.13769 0.19813 1.00000 0.01672 0.01783 0.01627 0.00374 -0.00222 -0.00398 0.01736 0.00648 0.00028 0.00026 0.00024 0.00000 0.00186 0.00187 0.00184 0.00148 0.00144 0.00146 0.00076 C52 0.61390 -0.14927 0.23151 1.00000 0.01980 0.01749 0.01823 0.00737 -0.00027 0.00284 0.01829 0.00683 0.00029 0.00026 0.00024 0.00000 0.00191 0.00187 0.00189 0.00150 0.00148 0.00147 0.00077 C53 0.54333 -0.23687 0.21496 1.00000 0.01853 0.01937 0.02281 0.00789 0.00144 0.00101 0.02000 0.00699 0.00029 0.00027 0.00025 0.00000 0.00191 0.00194 0.00203 0.00158 0.00154 0.00150 0.00080 C54 0.57587 -0.31858 0.16283 1.00000 0.02064 0.01634 0.02533 0.00674 0.00013 -0.00160 0.02082 0.00695 0.00030 0.00027 0.00026 0.00000 0.00196 0.00189 0.00208 0.00158 0.00158 0.00151 0.00081 C55 0.67786 -0.31136 0.12823 1.00000 0.02603 0.01682 0.01981 0.00624 0.00263 0.00413 0.02051 0.00708 0.00031 0.00027 0.00025 0.00000 0.00208 0.00189 0.00196 0.00153 0.00158 0.00154 0.00080 C56 0.74602 -0.22267 0.14730 1.00000 0.01938 0.01986 0.01937 0.00779 0.00392 -0.00045 0.01919 0.00695 0.00029 0.00027 0.00025 0.00000 0.00192 0.00195 0.00194 0.00154 0.00151 0.00151 0.00078 Cl52 0.57154 -0.04935 0.29973 1.00000 0.02592 0.01934 0.02849 0.00199 0.00822 0.00137 0.02425 0.00180 0.00008 0.00007 0.00007 0.00000 0.00050 0.00046 0.00052 0.00039 0.00040 0.00038 0.00020 Cl53 0.41574 -0.24522 0.25685 1.00000 0.01799 0.02663 0.03496 0.00572 0.00669 -0.00231 0.02631 0.00184 0.00007 0.00007 0.00007 0.00000 0.00047 0.00051 0.00056 0.00042 0.00040 0.00038 0.00021 Cl54 0.49097 -0.42855 0.14164 1.00000 0.02667 0.01575 0.04091 0.00515 0.00149 -0.00476 0.02810 0.00182 0.00008 0.00007 0.00007 0.00000 0.00052 0.00046 0.00061 0.00042 0.00044 0.00038 0.00022 Cl55 0.71712 -0.41209 0.06146 1.00000 0.03608 0.02018 0.04029 -0.00302 0.01162 0.00170 0.03200 0.00197 0.00009 0.00007 0.00007 0.00000 0.00059 0.00050 0.00062 0.00044 0.00048 0.00042 0.00024 Cl56 0.87491 -0.21774 0.10565 1.00000 0.02239 0.02651 0.03337 0.00529 0.01231 0.00079 0.02670 0.00190 0.00008 0.00007 0.00007 0.00000 0.00049 0.00051 0.00055 0.00042 0.00041 0.00039 0.00021 Final Structure Factor Calculation for 2008src0881 in P-1 Total number of l.s. parameters = 568 Maximum vector length = 511 Memory required = 5354 / 25039 wR2 = 0.0566 before cycle 19 for 10872 data and 0 / 568 parameters GooF = S = 1.057; Restrained GooF = 1.057 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0010 * P )^2 + 3.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0277 for 9327 Fo > 4sig(Fo) and 0.0363 for all 10872 data wR2 = 0.0566, GooF = S = 1.057, Restrained GooF = 1.057 for all data Occupancy sum of asymmetric unit = 63.00 for non-hydrogen and 28.00 for hydrogen atoms Principal mean square atomic displacements U 0.0199 0.0158 0.0138 Au1 0.0224 0.0195 0.0120 Au2 0.0217 0.0193 0.0126 C1 0.0248 0.0179 0.0128 C2 0.0318 0.0223 0.0167 C3 0.0399 0.0238 0.0137 C4 0.0365 0.0249 0.0165 C5 0.0276 0.0195 0.0149 C6 0.0180 0.0173 0.0143 C7 0.0237 0.0155 0.0114 C8 0.0282 0.0191 0.0153 C9 0.0362 0.0180 0.0133 C10 0.0381 0.0194 0.0153 C11 0.0254 0.0236 0.0144 C12 0.0370 0.0173 0.0091 C13 0.0433 0.0244 0.0162 C14 0.0711 0.0237 0.0171 C15 0.0876 0.0241 0.0159 C16 0.0771 0.0319 0.0137 C17 0.0426 0.0257 0.0160 C18 0.0204 0.0180 0.0133 C19 0.0310 0.0203 0.0161 C20 0.0403 0.0282 0.0138 C21 0.0386 0.0255 0.0183 C22 0.0334 0.0198 0.0158 C23 0.0232 0.0232 0.0165 C24 0.0314 0.0168 0.0138 C25 0.0458 0.0316 0.0193 C26 0.0516 0.0389 0.0221 C27 0.0621 0.0209 0.0154 C28 0.0509 0.0292 0.0158 C29 0.0341 0.0273 0.0171 C30 0.0242 0.0191 0.0124 C31 0.0337 0.0227 0.0130 C32 0.0485 0.0214 0.0173 C33 0.0396 0.0310 0.0175 C34 0.0473 0.0323 0.0169 C35 0.0352 0.0250 0.0153 C36 0.0311 0.0172 0.0119 O1 0.0214 0.0152 0.0130 P1 0.0233 0.0155 0.0119 P2 0.0242 0.0148 0.0110 C41 0.0216 0.0158 0.0154 C42 0.0314 0.0168 0.0126 C43 0.0283 0.0178 0.0114 C44 0.0252 0.0179 0.0140 C45 0.0207 0.0181 0.0136 C46 0.0356 0.0263 0.0163 Cl42 0.0434 0.0341 0.0150 Cl43 0.0391 0.0338 0.0147 Cl44 0.0437 0.0272 0.0157 Cl45 0.0446 0.0197 0.0168 Cl46 0.0256 0.0145 0.0120 C51 0.0238 0.0203 0.0108 C52 0.0273 0.0185 0.0142 C53 0.0292 0.0200 0.0132 C54 0.0265 0.0223 0.0127 C55 0.0254 0.0204 0.0118 C56 0.0323 0.0212 0.0193 Cl52 0.0358 0.0284 0.0147 Cl53 0.0420 0.0296 0.0127 Cl54 0.0469 0.0303 0.0188 Cl55 0.0378 0.0269 0.0153 Cl56 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.019 0.035 0.053 0.075 0.098 0.125 0.156 0.194 0.251 1.000 Number in group 1117. 1103. 1068. 1110. 1073. 1080. 1063. 1105. 1062. 1091. GooF 0.961 1.041 1.110 1.180 1.153 1.136 1.044 1.008 0.948 0.963 K 1.236 1.008 0.971 0.981 0.983 0.988 0.998 1.007 1.012 1.001 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.05 1.15 1.32 1.65 inf Number in group 1114. 1102. 1049. 1102. 1082. 1085. 1072. 1099. 1077. 1090. GooF 1.150 1.033 1.033 1.010 1.027 1.007 1.022 0.983 1.003 1.269 K 0.952 0.987 1.004 1.019 1.024 1.025 1.018 1.004 0.995 0.994 R1 0.090 0.065 0.059 0.047 0.044 0.034 0.028 0.020 0.016 0.014 Recommended weighting scheme: WGHT 0.0000 3.2716 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 6 1 1117.10 740.94 5.50 0.054 1.84 8 10 3 566.89 1208.79 4.24 0.070 0.92 13 2 5 957.82 1838.96 4.23 0.086 0.84 -4 -1 6 2466.99 2015.44 4.12 0.090 1.99 -4 4 2 1435.64 1098.53 4.02 0.066 2.24 2 16 4 830.23 1597.76 3.94 0.080 0.78 6 0 0 2323.25 1942.25 3.70 0.088 2.02 -11 -7 9 891.72 1332.62 3.64 0.073 0.85 0 17 0 2528.75 3594.54 3.55 0.120 0.78 0 7 1 374.42 238.59 3.53 0.031 1.86 -4 -2 17 351.59 715.78 3.52 0.054 0.85 -6 0 1 313.15 179.71 3.51 0.027 2.03 -1 10 8 1287.42 1774.43 3.50 0.084 1.04 -5 -1 5 2442.84 2070.93 3.50 0.091 1.95 1 2 2 -14.12 30.69 3.49 0.011 4.21 -12 -10 2 1164.34 2207.69 3.49 0.094 0.78 -1 5 4 4838.84 5457.12 3.49 0.148 2.08 9 -14 4 1195.56 1794.89 3.47 0.085 0.79 -2 7 0 274.32 136.57 3.46 0.023 1.86 3 -6 6 7221.29 8366.85 3.45 0.183 1.57 -2 10 7 1477.04 1061.58 3.44 0.065 1.09 -12 12 1 1937.81 2645.00 3.42 0.103 0.78 0 3 5 37891.73 41085.25 3.42 0.405 2.35 4 1 5 2140.83 1802.80 3.41 0.085 1.94 -4 4 1 3454.03 2997.53 3.38 0.110 2.31 -4 4 7 14694.97 15957.57 3.37 0.253 1.57 -4 8 1 2425.92 2048.20 3.32 0.091 1.50 -7 11 2 989.07 1353.64 3.29 0.074 1.02 -7 -6 9 3929.35 3295.22 3.27 0.115 1.09 -5 2 1 4115.89 3638.96 3.27 0.121 2.33 2 0 9 1644.22 2084.29 3.26 0.091 1.53 -6 0 2 2654.12 3134.85 3.25 0.112 2.00 1 -4 5 3043.19 2655.04 3.25 0.103 2.24 -1 -10 16 1271.22 2506.97 3.24 0.100 0.79 -5 10 3 1877.20 2360.91 3.24 0.097 1.16 -13 2 2 1149.52 775.84 3.22 0.056 0.94 9 11 4 2307.15 3232.97 3.22 0.114 0.82 -1 -4 17 58.63 338.68 3.21 0.037 0.85 5 15 4 1570.02 2898.78 3.20 0.108 0.77 -7 5 3 284.37 121.03 3.19 0.022 1.46 8 -3 5 265.16 129.93 3.18 0.023 1.27 1 14 8 2403.55 3436.98 3.16 0.117 0.81 -13 5 1 29333.17 26032.97 3.15 0.323 0.90 4 -2 16 964.98 1440.77 3.14 0.076 0.85 -3 6 1 1339.17 1098.63 3.12 0.066 1.99 -5 -12 8 838.89 1256.41 3.11 0.071 0.91 6 15 2 845.17 1704.21 3.11 0.083 0.77 1 -1 5 12512.45 11550.16 3.10 0.215 2.77 15 -2 1 89.90 426.66 3.10 0.041 0.80 1 4 5 682.06 499.57 3.08 0.045 2.03 Bond lengths and angles Au1 - Distance Angles C41 2.0683 (0.0034) P1 2.2805 (0.0009) 172.58 (0.10) Au1 - C41 Au2 - Distance Angles C51 2.0666 (0.0034) P2 2.2887 (0.0009) 171.34 (0.10) Au2 - C51 C1 - Distance Angles C2 1.3949 (0.0048) C6 1.3973 (0.0048) 117.80 (0.33) P1 1.8229 (0.0037) 117.95 (0.26) 124.19 (0.28) C1 - C2 C6 C2 - Distance Angles C3 1.3786 (0.0050) O1 1.3948 (0.0040) 121.51 (0.32) C1 1.3949 (0.0048) 122.26 (0.33) 116.09 (0.31) C2 - C3 O1 C3 - Distance Angles C2 1.3786 (0.0050) C4 1.3826 (0.0052) 118.81 (0.35) H3 0.9500 120.59 120.59 C3 - C2 C4 C4 - Distance Angles C3 1.3826 (0.0052) C5 1.3852 (0.0054) 120.57 (0.35) H4 0.9500 119.71 119.71 C4 - C3 C5 C5 - Distance Angles C4 1.3852 (0.0054) C6 1.3872 (0.0051) 120.07 (0.35) H5 0.9500 119.97 119.97 C5 - C4 C6 C6 - Distance Angles C5 1.3872 (0.0051) C1 1.3973 (0.0048) 120.46 (0.35) H6 0.9500 119.77 119.77 C6 - C5 C1 C7 - Distance Angles C8 1.3968 (0.0047) C12 1.4045 (0.0048) 117.33 (0.33) P2 1.8221 (0.0036) 120.79 (0.27) 121.88 (0.27) C7 - C8 C12 C8 - Distance Angles C9 1.3838 (0.0049) O1 1.3892 (0.0040) 121.58 (0.32) C7 1.3968 (0.0048) 121.97 (0.33) 116.21 (0.31) C8 - C9 O1 C9 - Distance Angles C8 1.3838 (0.0049) C10 1.3937 (0.0051) 119.33 (0.35) H9 0.9500 120.34 120.34 C9 - C8 C10 C10 - Distance Angles C11 1.3812 (0.0052) C9 1.3937 (0.0051) 119.60 (0.35) H10 0.9500 120.20 120.20 C10 - C11 C9 C11 - Distance Angles C12 1.3766 (0.0051) C10 1.3812 (0.0052) 120.83 (0.35) H11 0.9500 119.59 119.59 C11 - C12 C10 C12 - Distance Angles C11 1.3766 (0.0051) C7 1.4045 (0.0048) 120.92 (0.35) H12 0.9500 119.54 119.54 C12 - C11 C7 C13 - Distance Angles C18 1.3924 (0.0053) C14 1.3926 (0.0054) 119.40 (0.36) P1 1.8165 (0.0037) 122.39 (0.31) 117.79 (0.30) C13 - C18 C14 C14 - Distance Angles C15 1.3852 (0.0054) C13 1.3926 (0.0054) 120.29 (0.42) H14 0.9500 119.86 119.86 C14 - C15 C13 C15 - Distance Angles C16 1.3753 (0.0065) C14 1.3852 (0.0054) 120.12 (0.44) H15 0.9500 119.94 119.94 C15 - C16 C14 C16 - Distance Angles C15 1.3753 (0.0065) C17 1.3893 (0.0068) 120.45 (0.42) H16 0.9500 119.78 119.78 C16 - C15 C17 C17 - Distance Angles C16 1.3893 (0.0068) C18 1.3925 (0.0055) 119.63 (0.45) H17 0.9500 120.18 120.18 C17 - C16 C18 C18 - Distance Angles C17 1.3925 (0.0055) C13 1.3924 (0.0053) 120.10 (0.43) H18 0.9500 119.95 119.95 C18 - C17 C13 C19 - Distance Angles C20 1.3880 (0.0049) C24 1.3974 (0.0048) 119.69 (0.34) P1 1.8140 (0.0037) 121.38 (0.27) 118.91 (0.27) C19 - C20 C24 C20 - Distance Angles C21 1.3789 (0.0052) C19 1.3880 (0.0049) 120.26 (0.35) H20 0.9500 119.87 119.87 C20 - C21 C19 C21 - Distance Angles C20 1.3789 (0.0052) C22 1.3886 (0.0054) 119.82 (0.36) H21 0.9500 120.09 120.09 C21 - C20 C22 C22 - Distance Angles C23 1.3825 (0.0054) C21 1.3886 (0.0054) 120.50 (0.37) H22 0.9500 119.75 119.75 C22 - C23 C21 C23 - Distance Angles C22 1.3825 (0.0054) C24 1.3852 (0.0051) 119.77 (0.35) H23 0.9500 120.11 120.11 C23 - C22 C24 C24 - Distance Angles C23 1.3852 (0.0051) C19 1.3974 (0.0048) 119.93 (0.34) H24 0.9500 120.03 120.03 C24 - C23 C19 C25 - Distance Angles C30 1.3817 (0.0050) C26 1.3981 (0.0054) 119.29 (0.36) P2 1.8284 (0.0037) 123.48 (0.30) 117.15 (0.29) C25 - C30 C26 C26 - Distance Angles C27 1.3894 (0.0056) C25 1.3981 (0.0054) 120.19 (0.39) H26 0.9500 119.91 119.91 C26 - C27 C25 C27 - Distance Angles C28 1.3745 (0.0060) C26 1.3894 (0.0056) 120.18 (0.43) H27 0.9500 119.91 119.91 C27 - C28 C26 C28 - Distance Angles C27 1.3745 (0.0060) C29 1.3861 (0.0060) 120.00 (0.39) H28 0.9500 120.00 120.00 C28 - C27 C29 C29 - Distance Angles C28 1.3861 (0.0060) C30 1.3936 (0.0054) 120.11 (0.39) H29 0.9500 119.94 119.94 C29 - C28 C30 C30 - Distance Angles C25 1.3817 (0.0050) C29 1.3936 (0.0054) 120.17 (0.39) H30 0.9500 119.91 119.91 C30 - C25 C29 C31 - Distance Angles C36 1.3940 (0.0050) C32 1.3996 (0.0049) 118.66 (0.34) P2 1.8154 (0.0037) 122.38 (0.28) 118.81 (0.28) C31 - C36 C32 C32 - Distance Angles C33 1.3794 (0.0054) C31 1.3996 (0.0049) 119.97 (0.36) H32 0.9500 120.01 120.01 C32 - C33 C31 C33 - Distance Angles C34 1.3784 (0.0056) C32 1.3794 (0.0054) 121.02 (0.37) H33 0.9500 119.49 119.49 C33 - C34 C32 C34 - Distance Angles C33 1.3784 (0.0056) C35 1.3825 (0.0056) 119.43 (0.37) H34 0.9500 120.28 120.28 C34 - C33 C35 C35 - Distance Angles C34 1.3825 (0.0056) C36 1.3833 (0.0052) 120.31 (0.38) H35 0.9500 119.85 119.85 C35 - C34 C36 C36 - Distance Angles C35 1.3833 (0.0052) C31 1.3940 (0.0050) 120.54 (0.36) H36 0.9500 119.73 119.73 C36 - C35 C31 O1 - Distance Angles C8 1.3892 (0.0040) C2 1.3948 (0.0040) 117.66 (0.27) O1 - C8 P1 - Distance Angles C19 1.8140 (0.0037) C13 1.8165 (0.0037) 107.09 (0.17) C1 1.8229 (0.0037) 104.95 (0.16) 105.90 (0.16) Au1 2.2805 (0.0009) 116.94 (0.12) 106.00 (0.12) 115.21 (0.12) P1 - C19 C13 C1 P2 - Distance Angles C31 1.8154 (0.0038) C7 1.8221 (0.0036) 104.80 (0.16) C25 1.8284 (0.0037) 103.53 (0.17) 102.14 (0.16) Au2 2.2887 (0.0009) 113.76 (0.12) 119.91 (0.11) 110.91 (0.12) P2 - C31 C7 C25 C41 - Distance Angles C46 1.3891 (0.0048) C42 1.3942 (0.0048) 115.56 (0.31) Au1 2.0683 (0.0033) 124.58 (0.26) 119.84 (0.26) C41 - C46 C42 C42 - Distance Angles C43 1.3918 (0.0049) C41 1.3942 (0.0048) 123.07 (0.33) Cl42 1.7436 (0.0035) 117.86 (0.27) 119.01 (0.27) C42 - C43 C41 C43 - Distance Angles C42 1.3918 (0.0049) C44 1.3924 (0.0050) 119.24 (0.33) Cl43 1.7317 (0.0036) 121.33 (0.28) 119.42 (0.28) C43 - C42 C44 C44 - Distance Angles C43 1.3924 (0.0050) C45 1.3936 (0.0050) 119.36 (0.32) Cl44 1.7154 (0.0035) 119.42 (0.28) 121.14 (0.28) C44 - C43 C45 C45 - Distance Angles C46 1.3849 (0.0048) C44 1.3936 (0.0050) 119.33 (0.32) Cl45 1.7289 (0.0036) 121.55 (0.29) 119.10 (0.27) C45 - C46 C44 C46 - Distance Angles C45 1.3849 (0.0048) C41 1.3891 (0.0048) 123.39 (0.33) Cl46 1.7416 (0.0036) 118.48 (0.27) 118.10 (0.26) C46 - C45 C41 Cl42 - Distance Angles C42 1.7436 (0.0036) Cl42 - Cl43 - Distance Angles C43 1.7317 (0.0036) Cl43 - Cl44 - Distance Angles C44 1.7154 (0.0036) Cl44 - Cl45 - Distance Angles C45 1.7289 (0.0036) Cl45 - Cl46 - Distance Angles C46 1.7416 (0.0036) Cl46 - C51 - Distance Angles C56 1.3981 (0.0050) C52 1.4000 (0.0048) 114.60 (0.31) Au2 2.0666 (0.0034) 119.61 (0.25) 125.66 (0.27) C51 - C56 C52 C52 - Distance Angles C53 1.3923 (0.0049) C51 1.4000 (0.0048) 123.73 (0.34) Cl52 1.7486 (0.0038) 117.73 (0.27) 118.53 (0.27) C52 - C53 C51 C53 - Distance Angles C54 1.3908 (0.0051) C52 1.3923 (0.0049) 119.12 (0.33) Cl53 1.7309 (0.0037) 119.62 (0.28) 121.26 (0.29) C53 - C54 C52 C54 - Distance Angles C53 1.3908 (0.0051) C55 1.3913 (0.0050) 119.58 (0.33) Cl54 1.7244 (0.0036) 120.36 (0.28) 120.06 (0.29) C54 - C53 C55 C55 - Distance Angles C56 1.3906 (0.0049) C54 1.3913 (0.0050) 119.25 (0.34) Cl55 1.7300 (0.0038) 121.16 (0.28) 119.58 (0.28) C55 - C56 C54 C56 - Distance Angles C55 1.3906 (0.0049) C51 1.3981 (0.0050) 123.70 (0.33) Cl56 1.7434 (0.0036) 117.94 (0.28) 118.36 (0.27) C56 - C55 C51 Cl52 - Distance Angles C52 1.7486 (0.0038) Cl52 - Cl53 - Distance Angles C53 1.7309 (0.0037) Cl53 - Cl54 - Distance Angles C54 1.7244 (0.0036) Cl54 - Cl55 - Distance Angles C55 1.7300 (0.0038) Cl55 - Cl56 - Distance Angles C56 1.7434 (0.0036) Cl56 - FMAP and GRID set by program FMAP 2 3 34 GRID -1.613 -2 -2 1.613 2 2 R1 = 0.0348 for 10872 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.88 at 0.7607 0.0575 0.1915 [ 1.19 A from AU2 ] Deepest hole -1.04 at 0.6746 0.5168 0.3212 [ 0.80 A from AU1 ] Mean = 0.00, Rms deviation from mean = 0.13 e/A^3, Highest memory used = 5007 / 38008 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.7607 0.0575 0.1915 1.00000 0.05 0.88 1.19 AU2 2.33 P2 2.64 C51 2.69 H20 Q2 1 0.7589 -0.0958 0.2100 1.00000 0.05 0.83 0.73 C51 1.36 AU2 1.86 C56 1.92 C52 Q3 1 0.6461 0.5370 0.2799 1.00000 0.05 0.79 1.20 AU1 2.13 C41 2.64 CL42 2.66 C42 Q4 1 0.5979 -0.0513 0.3841 1.00000 0.05 0.69 1.25 CL52 2.17 H5 2.54 C52 2.68 C4 Q5 1 0.6804 0.4802 0.2210 1.00000 0.05 0.62 1.17 AU1 2.29 H24 2.38 P1 2.57 C41 Shortest distances between peaks (including symmetry equivalents) 3 5 1.23 1 2 2.09 Time profile in seconds ----------------------- 0.20: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.05: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.03: Analyse other restraints etc. 17.07: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.03: OSF, H-atoms from difference map 0.03: Set up l.s. refinement 0.00: Generate idealized H-atoms 16.94: Structure factors and derivatives 71.14: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.30: Apply other restraints 8.67: Solve l.s. equations 0.00: Generate HTAB table 0.08: Other dependent quantities, CIF, tables 0.16: Analysis of variance 0.09: Merge reflections for Fourier and .fcf 0.27: Fourier summations 0.06: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008src0881 finished at 10:44:25 Total CPU time: 115.0 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++