+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2005slh1121a started at 17:11:16 on 17-Oct-2006 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2005slh1121a in P2(1)/n CELL 0.71073 11.9835 17.4682 15.3010 90.000 98.856 90.000 ZERR 4.00 0.0003 0.0003 0.0004 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O P S ZN UNIT 112 128 8 16 8 16 4 V = 3164.78 F(000) = 1480.0 Mu = 1.18 mm-1 Cell Wt = 2864.42 Rho = 1.503 MERG 2 OMIT -3.00 55.00 OMIT 0 1 2 FMAP 2 PLAN 5 SIZE 0.07 0.08 0.10 ACTA BOND $H CONF WGHT 0.01970 3.57740 L.S. 6 TEMP -153.00 FVAR 0.32246 C1 1 0.622241 0.250256 0.280546 11.00000 0.02984 0.01548 = 0.03825 -0.00666 0.00138 -0.00119 AFIX 137 H1A 2 0.698439 0.241091 0.312443 11.00000 -1.50000 H1B 2 0.580092 0.282235 0.316761 11.00000 -1.50000 H1C 2 0.627253 0.276464 0.224653 11.00000 -1.50000 AFIX 0 C2 1 0.520458 0.039708 0.205683 11.00000 0.01224 0.01544 = 0.02193 -0.00025 0.00223 0.00291 C3 1 0.468581 0.016666 0.122377 11.00000 0.02061 0.01935 = 0.01849 0.00209 0.00267 -0.00003 AFIX 43 H3 2 0.490632 0.039716 0.071452 11.00000 -1.20000 AFIX 0 C4 1 0.385334 -0.039205 0.111783 11.00000 0.02040 0.02251 = 0.01841 -0.00152 0.00113 -0.00086 AFIX 43 H4 2 0.350712 -0.054189 0.054276 11.00000 -1.20000 AFIX 0 C5 1 0.353195 -0.072978 0.186195 11.00000 0.01697 0.01800 = 0.02712 -0.00156 0.00774 0.00031 C6 1 0.405247 -0.051041 0.270353 11.00000 0.02463 0.02006 = 0.02217 0.00115 0.00781 0.00103 AFIX 43 H6 2 0.383886 -0.074657 0.321207 11.00000 -1.20000 AFIX 0 C7 1 0.487486 0.004725 0.279977 11.00000 0.01997 0.02158 = 0.01818 -0.00248 0.00397 0.00173 AFIX 43 H7 2 0.522135 0.019578 0.337525 11.00000 -1.20000 AFIX 0 C8 1 0.223340 -0.158156 0.100251 11.00000 0.03796 0.03515 = 0.03278 -0.00547 0.00438 -0.01658 AFIX 137 H8A 2 0.187629 -0.116709 0.062786 11.00000 -1.50000 H8B 2 0.166510 -0.196775 0.108375 11.00000 -1.50000 H8C 2 0.282775 -0.181743 0.071897 11.00000 -1.50000 AFIX 0 C9 1 1.270306 0.151599 0.250296 11.00000 0.01789 0.03661 = 0.03282 0.00494 -0.00089 0.00599 AFIX 137 H9A 2 1.260694 0.158455 0.312269 11.00000 -1.50000 H9B 2 1.346057 0.168494 0.242286 11.00000 -1.50000 H9C 2 1.260858 0.097403 0.234306 11.00000 -1.50000 AFIX 0 C10 1 0.995453 0.257051 0.126938 11.00000 0.01722 0.01397 = 0.01905 0.00151 0.00367 -0.00029 C11 1 1.037191 0.269060 0.048267 11.00000 0.03220 0.02967 = 0.03771 0.01363 0.02113 0.01597 AFIX 43 H11 2 1.097008 0.237757 0.034622 11.00000 -1.20000 AFIX 0 C12 1 0.993769 0.325468 -0.010637 11.00000 0.03857 0.03169 = 0.03243 0.01576 0.02187 0.01237 AFIX 43 H12 2 1.024722 0.333752 -0.063400 11.00000 -1.20000 AFIX 0 C13 1 0.904249 0.369962 0.008215 11.00000 0.02252 0.01662 = 0.01918 0.00300 0.00271 0.00215 C14 1 0.857890 0.356414 0.083713 11.00000 0.02190 0.02879 = 0.02199 0.00378 0.00620 0.01173 AFIX 43 H14 2 0.794487 0.385185 0.095270 11.00000 -1.20000 AFIX 0 C15 1 0.904553 0.300193 0.143150 11.00000 0.02559 0.02866 = 0.01883 0.00595 0.00756 0.00670 AFIX 43 H15 2 0.873149 0.291522 0.195633 11.00000 -1.20000 AFIX 0 C16 1 0.769570 0.466814 -0.043216 11.00000 0.03851 0.03680 = 0.02637 0.01153 0.00998 0.02037 AFIX 137 H16A 2 0.706541 0.431218 -0.042338 11.00000 -1.50000 H16B 2 0.751162 0.502642 -0.092617 11.00000 -1.50000 H16C 2 0.782844 0.495383 0.012540 11.00000 -1.50000 AFIX 0 C17 1 0.955187 -0.054857 0.398018 11.00000 0.02648 0.02475 = 0.02032 0.00445 0.00854 0.00755 AFIX 43 H17 2 0.895536 -0.026406 0.416693 11.00000 -1.20000 AFIX 0 C18 1 1.010599 -0.108011 0.455113 11.00000 0.03140 0.02735 = 0.01841 0.00804 0.00697 0.00830 AFIX 43 H18 2 0.989036 -0.115476 0.511706 11.00000 -1.20000 AFIX 0 C19 1 1.098092 -0.150823 0.430151 11.00000 0.01653 0.01411 = 0.02058 0.00090 -0.00344 -0.00306 C20 1 1.124722 -0.136965 0.345973 11.00000 0.01628 0.01636 = 0.02490 0.00085 0.00273 0.00242 AFIX 43 H20 2 1.183315 -0.165204 0.325478 11.00000 -1.20000 AFIX 0 C21 1 1.065892 -0.082213 0.292513 11.00000 0.01924 0.01545 = 0.01785 0.00142 0.00431 0.00077 AFIX 43 H21 2 1.086139 -0.073130 0.235778 11.00000 -1.20000 AFIX 0 C22 1 1.159303 -0.209680 0.490645 11.00000 0.02099 0.01725 = 0.02545 0.00477 -0.00494 0.00102 AFIX 23 H22A 2 1.154748 -0.195739 0.552710 11.00000 -1.20000 H22B 2 1.239990 -0.210098 0.483421 11.00000 -1.20000 AFIX 0 C23 1 1.110031 -0.289135 0.471781 11.00000 0.02707 0.01532 = 0.02671 0.00214 -0.00857 -0.00082 AFIX 23 H23A 2 1.030045 -0.289418 0.480976 11.00000 -1.20000 H23B 2 1.112578 -0.302749 0.409312 11.00000 -1.20000 AFIX 0 C24 1 0.716567 -0.088084 0.170869 11.00000 0.01885 0.01428 = 0.01882 0.00114 0.00426 0.00174 AFIX 43 H24 2 0.700109 -0.080470 0.229027 11.00000 -1.20000 AFIX 0 C25 1 0.652074 -0.139714 0.116845 11.00000 0.01928 0.01492 = 0.02468 0.00041 0.00214 -0.00145 AFIX 43 H25 2 0.592152 -0.166390 0.137499 11.00000 -1.20000 AFIX 0 C26 1 0.675486 -0.152443 0.031748 11.00000 0.01905 0.01157 = 0.02372 0.00047 -0.00579 0.00336 C27 1 0.763330 -0.111117 0.005113 11.00000 0.02924 0.01709 = 0.01547 -0.00265 0.00040 0.00321 AFIX 43 H27 2 0.781799 -0.118203 -0.052536 11.00000 -1.20000 AFIX 0 C28 1 0.823863 -0.059684 0.062504 11.00000 0.01965 0.01808 = 0.01849 -0.00025 0.00485 -0.00151 AFIX 43 H28 2 0.883249 -0.031576 0.042958 11.00000 -1.20000 AFIX 0 N1 3 0.981030 -0.041105 0.317286 11.00000 0.01601 0.01482 = 0.01488 0.00116 0.00217 -0.00001 N2 3 0.801763 -0.047894 0.145287 11.00000 0.01703 0.01106 = 0.01616 -0.00049 0.00051 0.00042 O1 4 0.564930 0.178333 0.262618 11.00000 0.01772 0.01589 = 0.02903 -0.00385 0.00207 0.00199 O2 4 0.271757 -0.127797 0.184623 11.00000 0.02529 0.02585 = 0.02847 -0.00503 0.00883 -0.01004 O3 4 1.186630 0.196537 0.194248 11.00000 0.01357 0.01902 = 0.02181 0.00037 0.00252 -0.00029 O4 4 0.869014 0.424791 -0.053766 11.00000 0.02900 0.02502 = 0.02314 0.01019 0.00719 0.01134 P1 5 0.630146 0.111054 0.218515 11.00000 0.01395 0.01525 = 0.01661 -0.00063 0.00128 0.00110 P2 5 1.055700 0.183821 0.202562 11.00000 0.01490 0.01430 = 0.01643 0.00151 0.00423 -0.00014 S1 6 0.755736 0.076507 0.316234 11.00000 0.01504 0.02089 = 0.01456 -0.00140 0.00055 0.00319 S2 6 0.683150 0.141442 0.109824 11.00000 0.02200 0.02580 = 0.01884 0.00320 0.00281 -0.00239 S3 6 1.014790 0.080435 0.143815 11.00000 0.02147 0.01520 = 0.02003 0.00008 0.00773 -0.00267 S4 6 1.022877 0.194580 0.322797 11.00000 0.02568 0.02382 = 0.01697 0.00098 0.00686 0.00273 ZN1 7 0.885643 0.035111 0.228697 11.00000 0.01416 0.01264 = 0.01289 0.00059 0.00171 -0.00005 HKLF 4 Covalent radii and connectivity table for 2005slh1121a in P2(1)/n C 0.770 H 0.320 N 0.700 O 0.660 P 1.100 S 1.030 ZN 1.330 C1 - O1 C2 - C3 C7 P1 C3 - C4 C2 C4 - C3 C5 C5 - O2 C4 C6 C6 - C7 C5 C7 - C6 C2 C8 - O2 C9 - O3 C10 - C15 C11 P2 C11 - C12 C10 C12 - C11 C13 C13 - O4 C14 C12 C14 - C13 C15 C15 - C10 C14 C16 - O4 C17 - N1 C18 C18 - C17 C19 C19 - C18 C20 C22 C20 - C21 C19 C21 - N1 C20 C22 - C19 C23 C23 - C26_$2 C22 C24 - N2 C25 C25 - C24 C26 C26 - C27 C25 C23_$1 C27 - C28 C26 C28 - N2 C27 N1 - C17 C21 Zn1 N2 - C24 C28 Zn1 O1 - C1 P1 O2 - C5 C8 O3 - C9 P2 O4 - C13 C16 P1 - O1 C2 S2 S1 P2 - O3 C10 S4 S3 S1 - P1 Zn1 S2 - P1 S3 - P2 Zn1 S4 - P2 Zn1 - N2 N1 S3 S1 Operators for generating equivalent atoms: $1 x-1/2, -y-1/2, z-1/2 $2 x+1/2, -y-1/2, z+1/2 h k l Fo^2 Sigma Why rejected 0 5 0 3.06 0.70 observed but should be systematically absent 0 5 0 2.24 0.50 observed but should be systematically absent 42570 Reflections read, of which 712 rejected -15 =< h =< 15, -21 =< k =< 22, -19 =< l =< 19, Max. 2-theta = 54.99 2 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 1 15 2 0.08 0.22 5 2.12 1 Inconsistent equivalents 7255 Unique reflections, of which 0 suppressed R(int) = 0.0632 R(sigma) = 0.0523 Friedel opposites merged Maximum memory for data reduction = 4244 / 71788 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 = 5299 / 479162 wR2 = 0.0830 before cycle 1 for 7255 data and 374 / 374 parameters GooF = S = 1.043; Restrained GooF = 1.043 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0197 * P )^2 + 3.58 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.32186 0.00031 -1.911 OSF Mean shift/esd = 0.046 Maximum = -1.911 for OSF Max. shift = 0.001 A for H8B Max. dU = 0.000 for C12 Least-squares cycle 2 Maximum vector length = 511 Memory required = 5299 / 479162 wR2 = 0.0829 before cycle 2 for 7255 data and 374 / 374 parameters GooF = S = 1.042; Restrained GooF = 1.042 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0197 * P )^2 + 3.58 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.32176 0.00031 -0.328 OSF Mean shift/esd = 0.015 Maximum = -0.328 for OSF Max. shift = 0.000 A for H8B Max. dU = 0.000 for C12 Least-squares cycle 3 Maximum vector length = 511 Memory required = 5299 / 479162 wR2 = 0.0829 before cycle 3 for 7255 data and 374 / 374 parameters GooF = S = 1.042; Restrained GooF = 1.042 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0197 * P )^2 + 3.58 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.32176 0.00031 -0.004 OSF Mean shift/esd = 0.000 Maximum = -0.004 for OSF Max. shift = 0.000 A for H9A Max. dU = 0.000 for C1 Least-squares cycle 4 Maximum vector length = 511 Memory required = 5299 / 479162 wR2 = 0.0829 before cycle 4 for 7255 data and 374 / 374 parameters GooF = S = 1.042; Restrained GooF = 1.042 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0197 * P )^2 + 3.58 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.32176 0.00031 0.002 OSF Mean shift/esd = 0.000 Maximum = 0.002 for OSF Max. shift = 0.000 A for H9B Max. dU = 0.000 for C4 Least-squares cycle 5 Maximum vector length = 511 Memory required = 5299 / 479162 wR2 = 0.0829 before cycle 5 for 7255 data and 374 / 374 parameters GooF = S = 1.042; Restrained GooF = 1.042 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0197 * P )^2 + 3.58 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.32176 0.00031 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.001 for x S3 Max. shift = 0.000 A for H9A Max. dU = 0.000 for C8 Least-squares cycle 6 Maximum vector length = 511 Memory required = 5299 / 479162 wR2 = 0.0829 before cycle 6 for 7255 data and 374 / 374 parameters GooF = S = 1.042; Restrained GooF = 1.042 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0197 * P )^2 + 3.58 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.32176 0.00031 -0.001 OSF Mean shift/esd = 0.000 Maximum = -0.001 for OSF Max. shift = 0.000 A for H9C Max. dU = 0.000 for C5 No correlation matrix elements larger than 0.500 Idealized hydrogen atom generation before cycle 7 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1A 0.6984 0.2411 0.3125 137 0.980 0.000 C1 O1 H1A H1B 0.5801 0.2822 0.3168 137 0.980 0.000 C1 O1 H1A H1C 0.6273 0.2765 0.2247 137 0.980 0.000 C1 O1 H1A H3 0.4906 0.0397 0.0715 43 0.950 0.000 C3 C4 C2 H4 0.3507 -0.0542 0.0543 43 0.950 0.000 C4 C3 C5 H6 0.3839 -0.0746 0.3212 43 0.950 0.000 C6 C7 C5 H7 0.5221 0.0196 0.3375 43 0.950 0.000 C7 C6 C2 H8A 0.1877 -0.1167 0.0628 137 0.980 0.000 C8 O2 H8A H8B 0.1664 -0.1967 0.1084 137 0.980 0.000 C8 O2 H8A H8C 0.2827 -0.1818 0.0719 137 0.980 0.000 C8 O2 H8A H9A 1.2607 0.1585 0.3123 137 0.980 0.000 C9 O3 H9A H9B 1.3460 0.1685 0.2423 137 0.980 0.000 C9 O3 H9A H9C 1.2608 0.0974 0.2343 137 0.980 0.000 C9 O3 H9A H11 1.0970 0.2378 0.0346 43 0.950 0.000 C11 C12 C10 H12 1.0247 0.3337 -0.0634 43 0.950 0.000 C12 C11 C13 H14 0.7945 0.3852 0.0953 43 0.950 0.000 C14 C13 C15 H15 0.8731 0.2915 0.1956 43 0.950 0.000 C15 C10 C14 H16A 0.7066 0.4312 -0.0423 137 0.980 0.000 C16 O4 H16A H16B 0.7511 0.5026 -0.0926 137 0.980 0.000 C16 O4 H16A H16C 0.7829 0.4954 0.0125 137 0.980 0.000 C16 O4 H16A H17 0.8955 -0.0264 0.4167 43 0.950 0.000 C17 N1 C18 H18 0.9890 -0.1155 0.5117 43 0.950 0.000 C18 C17 C19 H20 1.1833 -0.1652 0.3255 43 0.950 0.000 C20 C21 C19 H21 1.0861 -0.0731 0.2358 43 0.950 0.000 C21 N1 C20 H22A 1.1547 -0.1957 0.5527 23 0.990 0.000 C22 C19 C23 H22B 1.2400 -0.2101 0.4834 23 0.990 0.000 C22 C19 C23 H23A 1.0300 -0.2894 0.4810 23 0.990 0.000 C23 C26_$2 C22 H23B 1.1126 -0.3028 0.4093 23 0.990 0.000 C23 C26_$2 C22 H24 0.7001 -0.0805 0.2290 43 0.950 0.000 C24 N2 C25 H25 0.5921 -0.1664 0.1375 43 0.950 0.000 C25 C24 C26 H27 0.7818 -0.1182 -0.0525 43 0.950 0.000 C27 C28 C26 H28 0.8833 -0.0316 0.0430 43 0.950 0.000 C28 N2 C27 2005slh1121a in P2(1)/n ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.62225 0.25026 0.28055 1.00000 0.02977 0.01534 0.03817 -0.00667 0.00135 -0.00121 0.02817 0.00488 0.00024 0.00014 0.00019 0.00000 0.00158 0.00135 0.00160 0.00107 0.00125 0.00106 0.00061 H1A 0.69844 0.24109 0.31245 1.00000 0.04225 0.00000 0.00000 H1B 0.58010 0.28224 0.31676 1.00000 0.04225 0.00000 0.00000 H1C 0.62727 0.27646 0.22466 1.00000 0.04225 0.00000 0.00000 C2 0.52047 0.03971 0.20568 1.00000 0.01215 0.01533 0.02186 -0.00027 0.00224 0.00292 0.01649 0.00439 0.00020 0.00013 0.00016 0.00000 0.00119 0.00120 0.00123 0.00090 0.00096 0.00088 0.00048 C3 0.46858 0.01667 0.12238 1.00000 0.02050 0.01926 0.01839 0.00208 0.00263 -0.00004 0.01942 0.00450 0.00021 0.00014 0.00016 0.00000 0.00132 0.00127 0.00122 0.00093 0.00101 0.00098 0.00051 H3 0.49063 0.03972 0.07145 1.00000 0.02331 0.00000 0.00000 C4 0.38533 -0.03920 0.11178 1.00000 0.02034 0.02238 0.01832 -0.00152 0.00113 -0.00089 0.02054 0.00461 0.00021 0.00014 0.00016 0.00000 0.00135 0.00134 0.00123 0.00095 0.00101 0.00099 0.00052 H4 0.35070 -0.05418 0.05427 1.00000 0.02465 0.00000 0.00000 C5 0.35319 -0.07298 0.18620 1.00000 0.01686 0.01791 0.02700 -0.00156 0.00772 0.00028 0.02014 0.00464 0.00021 0.00014 0.00017 0.00000 0.00128 0.00127 0.00135 0.00098 0.00105 0.00095 0.00052 C6 0.40525 -0.05104 0.27036 1.00000 0.02453 0.01998 0.02206 0.00114 0.00779 0.00099 0.02175 0.00476 0.00022 0.00014 0.00017 0.00000 0.00141 0.00130 0.00129 0.00098 0.00108 0.00102 0.00053 H6 0.38388 -0.07465 0.32121 1.00000 0.02610 0.00000 0.00000 C7 0.48749 0.00472 0.27997 1.00000 0.01991 0.02148 0.01805 -0.00249 0.00397 0.00172 0.01970 0.00461 0.00021 0.00014 0.00016 0.00000 0.00132 0.00132 0.00121 0.00093 0.00100 0.00098 0.00051 H7 0.52214 0.01957 0.33752 1.00000 0.02365 0.00000 0.00000 C8 0.22334 -0.15815 0.10025 1.00000 0.03785 0.03505 0.03269 -0.00547 0.00434 -0.01661 0.03531 0.00509 0.00026 0.00017 0.00019 0.00000 0.00178 0.00168 0.00159 0.00123 0.00134 0.00132 0.00069 H8A 0.18773 -0.11668 0.06276 1.00000 0.05296 0.00000 0.00000 H8B 0.16642 -0.19671 0.10836 1.00000 0.05296 0.00000 0.00000 H8C 0.28275 -0.18181 0.07194 1.00000 0.05296 0.00000 0.00000 C9 1.27030 0.15161 0.25030 1.00000 0.01779 0.03649 0.03276 0.00498 -0.00090 0.00604 0.02952 0.00535 0.00023 0.00016 0.00019 0.00000 0.00140 0.00162 0.00152 0.00121 0.00115 0.00114 0.00061 H9A 1.26069 0.15848 0.31227 1.00000 0.04427 0.00000 0.00000 H9B 1.34605 0.16849 0.24228 1.00000 0.04427 0.00000 0.00000 H9C 1.26084 0.09741 0.23433 1.00000 0.04427 0.00000 0.00000 C10 0.99546 0.25705 0.12694 1.00000 0.01712 0.01389 0.01894 0.00152 0.00367 -0.00029 0.01656 0.00437 0.00020 0.00013 0.00015 0.00000 0.00126 0.00118 0.00119 0.00088 0.00097 0.00090 0.00048 C11 1.03720 0.26906 0.04827 1.00000 0.03213 0.02959 0.03760 0.01364 0.02113 0.01598 0.03145 0.00591 0.00024 0.00016 0.00019 0.00000 0.00163 0.00154 0.00161 0.00120 0.00134 0.00120 0.00068 H11 1.09702 0.23776 0.03463 1.00000 0.03774 0.00000 0.00000 C12 0.99379 0.32547 -0.01064 1.00000 0.03842 0.03157 0.03233 0.01578 0.02184 0.01238 0.03238 0.00610 0.00025 0.00016 0.00019 0.00000 0.00172 0.00159 0.00154 0.00119 0.00135 0.00124 0.00069 H12 1.02474 0.33375 -0.06340 1.00000 0.03886 0.00000 0.00000 C13 0.90426 0.36996 0.00822 1.00000 0.02243 0.01650 0.01908 0.00301 0.00270 0.00217 0.01939 0.00462 0.00021 0.00013 0.00016 0.00000 0.00135 0.00124 0.00122 0.00092 0.00102 0.00096 0.00051 C14 0.85789 0.35642 0.08372 1.00000 0.02180 0.02868 0.02193 0.00381 0.00619 0.01176 0.02384 0.00505 0.00022 0.00015 0.00016 0.00000 0.00139 0.00145 0.00129 0.00103 0.00107 0.00106 0.00056 H14 0.79449 0.38519 0.09527 1.00000 0.02861 0.00000 0.00000 C15 0.90455 0.30019 0.14316 1.00000 0.02550 0.02855 0.01874 0.00597 0.00752 0.00672 0.02383 0.00506 0.00022 0.00015 0.00017 0.00000 0.00144 0.00144 0.00125 0.00101 0.00107 0.00108 0.00056 H15 0.87314 0.29152 0.19564 1.00000 0.02860 0.00000 0.00000 C16 0.76957 0.46682 -0.04321 1.00000 0.03840 0.03668 0.02629 0.01153 0.00998 0.02040 0.03326 0.00610 0.00025 0.00016 0.00019 0.00000 0.00176 0.00169 0.00146 0.00118 0.00129 0.00131 0.00069 H16A 0.70656 0.43122 -0.04228 1.00000 0.04989 0.00000 0.00000 H16B 0.75113 0.50262 -0.09264 1.00000 0.04989 0.00000 0.00000 H16C 0.78288 0.49542 0.01252 1.00000 0.04989 0.00000 0.00000 C17 0.95518 -0.05485 0.39802 1.00000 0.02641 0.02466 0.02022 0.00448 0.00852 0.00755 0.02324 0.00500 0.00023 0.00014 0.00016 0.00000 0.00146 0.00136 0.00127 0.00099 0.00110 0.00106 0.00055 H17 0.89553 -0.02640 0.41669 1.00000 0.02789 0.00000 0.00000 C18 1.01060 -0.10801 0.45512 1.00000 0.03133 0.02723 0.01835 0.00805 0.00695 0.00834 0.02531 0.00521 0.00023 0.00015 0.00017 0.00000 0.00155 0.00144 0.00128 0.00101 0.00113 0.00112 0.00058 H18 0.98903 -0.11548 0.51171 1.00000 0.03037 0.00000 0.00000 C19 1.09810 -0.15082 0.43015 1.00000 0.01642 0.01402 0.02049 0.00090 -0.00344 -0.00305 0.01764 0.00425 0.00020 0.00013 0.00016 0.00000 0.00125 0.00120 0.00121 0.00090 0.00096 0.00091 0.00049 C20 1.12473 -0.13696 0.34597 1.00000 0.01619 0.01625 0.02484 0.00088 0.00271 0.00244 0.01914 0.00451 0.00021 0.00013 0.00016 0.00000 0.00127 0.00124 0.00130 0.00094 0.00102 0.00093 0.00051 H20 1.18332 -0.16520 0.32548 1.00000 0.02297 0.00000 0.00000 C21 1.06589 -0.08222 0.29251 1.00000 0.01917 0.01537 0.01777 0.00143 0.00430 0.00078 0.01729 0.00443 0.00020 0.00013 0.00016 0.00000 0.00130 0.00120 0.00117 0.00089 0.00098 0.00092 0.00049 H21 1.08613 -0.07314 0.23577 1.00000 0.02074 0.00000 0.00000 C22 1.15931 -0.20968 0.49065 1.00000 0.02091 0.01715 0.02539 0.00476 -0.00499 0.00102 0.02205 0.00466 0.00022 0.00014 0.00017 0.00000 0.00137 0.00129 0.00133 0.00097 0.00105 0.00098 0.00054 H22A 1.15474 -0.19574 0.55271 1.00000 0.02646 0.00000 0.00000 H22B 1.23999 -0.21009 0.48343 1.00000 0.02646 0.00000 0.00000 C23 1.11003 -0.28914 0.47178 1.00000 0.02697 0.01523 0.02663 0.00214 -0.00862 -0.00084 0.02428 0.00462 0.00023 0.00014 0.00017 0.00000 0.00148 0.00129 0.00138 0.00098 0.00111 0.00103 0.00056 H23A 1.03004 -0.28942 0.48097 1.00000 0.02914 0.00000 0.00000 H23B 1.11258 -0.30275 0.40931 1.00000 0.02914 0.00000 0.00000 C24 0.71657 -0.08808 0.17088 1.00000 0.01875 0.01419 0.01871 0.00113 0.00424 0.00172 0.01708 0.00447 0.00020 0.00013 0.00016 0.00000 0.00128 0.00119 0.00118 0.00088 0.00098 0.00091 0.00049 H24 0.70012 -0.08047 0.22904 1.00000 0.02049 0.00000 0.00000 C25 0.65207 -0.13972 0.11684 1.00000 0.01920 0.01484 0.02462 0.00040 0.00212 -0.00150 0.01968 0.00451 0.00021 0.00013 0.00016 0.00000 0.00130 0.00123 0.00130 0.00093 0.00103 0.00094 0.00051 H25 0.59214 -0.16639 0.13749 1.00000 0.02362 0.00000 0.00000 C26 0.67549 -0.15244 0.03175 1.00000 0.01894 0.01147 0.02364 0.00044 -0.00579 0.00336 0.01897 0.00440 0.00021 0.00013 0.00016 0.00000 0.00129 0.00119 0.00127 0.00090 0.00099 0.00092 0.00050 C27 0.76333 -0.11112 0.00510 1.00000 0.02915 0.01700 0.01540 -0.00265 0.00039 0.00319 0.02084 0.00456 0.00022 0.00014 0.00016 0.00000 0.00146 0.00127 0.00119 0.00090 0.00104 0.00101 0.00053 H27 0.78179 -0.11821 -0.05254 1.00000 0.02501 0.00000 0.00000 C28 0.82387 -0.05968 0.06250 1.00000 0.01959 0.01797 0.01839 -0.00027 0.00484 -0.00154 0.01845 0.00447 0.00021 0.00013 0.00015 0.00000 0.00131 0.00124 0.00120 0.00091 0.00100 0.00095 0.00050 H28 0.88325 -0.03158 0.04296 1.00000 0.02214 0.00000 0.00000 N1 0.98103 -0.04110 0.31728 1.00000 0.01591 0.01473 0.01481 0.00116 0.00215 -0.00001 0.01517 0.00354 0.00016 0.00011 0.00012 0.00000 0.00105 0.00101 0.00097 0.00073 0.00079 0.00077 0.00040 N2 0.80176 -0.04790 0.14529 1.00000 0.01695 0.01096 0.01607 -0.00050 0.00050 0.00043 0.01488 0.00349 0.00016 0.00010 0.00012 0.00000 0.00106 0.00097 0.00098 0.00071 0.00081 0.00075 0.00040 O1 0.56492 0.17833 0.26263 1.00000 0.01762 0.01576 0.02894 -0.00385 0.00206 0.00198 0.02094 0.00310 0.00014 0.00009 0.00011 0.00000 0.00093 0.00088 0.00097 0.00068 0.00074 0.00067 0.00037 O2 0.27175 -0.12780 0.18462 1.00000 0.02519 0.02574 0.02837 -0.00502 0.00882 -0.01004 0.02594 0.00323 0.00015 0.00010 0.00012 0.00000 0.00103 0.00100 0.00100 0.00075 0.00082 0.00076 0.00041 O3 1.18663 0.19654 0.19424 1.00000 0.01347 0.01896 0.02171 0.00037 0.00250 -0.00029 0.01807 0.00301 0.00013 0.00009 0.00011 0.00000 0.00087 0.00088 0.00087 0.00067 0.00069 0.00065 0.00035 O4 0.86901 0.42479 -0.05377 1.00000 0.02891 0.02489 0.02306 0.01019 0.00717 0.01133 0.02529 0.00354 0.00016 0.00010 0.00011 0.00000 0.00106 0.00099 0.00094 0.00073 0.00080 0.00077 0.00041 P1 0.63015 0.11105 0.21851 1.00000 0.01386 0.01515 0.01651 -0.00063 0.00126 0.00109 0.01529 0.00112 0.00005 0.00003 0.00004 0.00000 0.00031 0.00031 0.00030 0.00022 0.00024 0.00023 0.00013 P2 1.05570 0.18382 0.20256 1.00000 0.01480 0.01420 0.01633 0.00151 0.00422 -0.00013 0.01492 0.00113 0.00005 0.00003 0.00004 0.00000 0.00031 0.00030 0.00030 0.00022 0.00024 0.00023 0.00013 S1 0.75574 0.07651 0.31623 1.00000 0.01495 0.02079 0.01448 -0.00140 0.00054 0.00319 0.01692 0.00109 0.00005 0.00003 0.00004 0.00000 0.00030 0.00031 0.00028 0.00022 0.00023 0.00023 0.00013 S2 0.68315 0.14144 0.10982 1.00000 0.02190 0.02569 0.01874 0.00320 0.00279 -0.00240 0.02215 0.00118 0.00005 0.00004 0.00004 0.00000 0.00034 0.00035 0.00031 0.00024 0.00025 0.00025 0.00014 S3 1.01479 0.08043 0.14382 1.00000 0.02138 0.01510 0.01995 0.00008 0.00772 -0.00267 0.01833 0.00112 0.00005 0.00003 0.00004 0.00000 0.00033 0.00030 0.00030 0.00022 0.00025 0.00023 0.00013 S4 1.02287 0.19458 0.32280 1.00000 0.02557 0.02371 0.01688 0.00098 0.00685 0.00274 0.02168 0.00121 0.00006 0.00004 0.00004 0.00000 0.00035 0.00033 0.00030 0.00023 0.00025 0.00025 0.00014 Zn1 0.88564 0.03511 0.22870 1.00000 0.01406 0.01254 0.01279 0.00059 0.00170 -0.00004 0.01317 0.00048 0.00002 0.00001 0.00002 0.00000 0.00015 0.00014 0.00013 0.00009 0.00010 0.00010 0.00008 Final Structure Factor Calculation for 2005slh1121a in P2(1)/n Total number of l.s. parameters = 374 Maximum vector length = 511 Memory required = 4925 / 26061 wR2 = 0.0829 before cycle 7 for 7255 data and 0 / 374 parameters GooF = S = 1.042; Restrained GooF = 1.042 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0197 * P )^2 + 3.58 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0376 for 5834 Fo > 4sig(Fo) and 0.0545 for all 7255 data wR2 = 0.0829, GooF = S = 1.042, Restrained GooF = 1.042 for all data Occupancy sum of asymmetric unit = 41.00 for non-hydrogen and 32.00 for hydrogen atoms Principal mean square atomic displacements U 0.0418 0.0293 0.0134 C1 0.0221 0.0170 0.0104 C2 0.0212 0.0203 0.0167 C3 0.0229 0.0218 0.0170 C4 0.0282 0.0180 0.0142 C5 0.0274 0.0198 0.0181 C6 0.0233 0.0202 0.0156 C7 0.0532 0.0337 0.0190 C8 0.0400 0.0337 0.0149 C9 0.0195 0.0169 0.0133 C10 0.0608 0.0198 0.0137 C11 0.0612 0.0223 0.0136 C12 0.0231 0.0208 0.0142 C13 0.0382 0.0205 0.0128 C14 0.0360 0.0201 0.0154 C15 0.0602 0.0240 0.0156 C16 0.0350 0.0181 0.0166 C17 0.0395 0.0228 0.0136 C18 0.0268 0.0149 0.0112 C19 0.0250 0.0186 0.0138 C20 0.0203 0.0169 0.0147 C21 0.0342 0.0193 0.0126 C22 0.0421 0.0163 0.0145 C23 0.0205 0.0172 0.0136 C24 0.0252 0.0195 0.0144 C25 0.0325 0.0151 0.0093 C26 0.0315 0.0176 0.0134 C27 0.0213 0.0179 0.0162 C28 0.0162 0.0157 0.0136 N1 0.0190 0.0147 0.0109 N2 0.0307 0.0183 0.0138 O1 0.0386 0.0239 0.0153 O2 0.0219 0.0189 0.0134 O3 0.0415 0.0220 0.0123 O4 0.0176 0.0151 0.0132 P1 0.0177 0.0146 0.0125 P2 0.0230 0.0148 0.0130 S1 0.0282 0.0210 0.0173 S2 0.0250 0.0169 0.0130 S3 0.0281 0.0220 0.0149 S4 0.0143 0.0132 0.0121 Zn1 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.016 0.029 0.043 0.059 0.076 0.096 0.122 0.156 0.216 1.000 Number in group 771. 720. 707. 738. 710. 706. 732. 730. 709. 732. GooF 0.958 0.946 1.026 1.112 1.131 1.159 1.015 1.035 0.979 1.047 K 1.741 1.042 0.940 0.986 0.970 0.990 0.992 1.000 1.006 1.007 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.04 1.15 1.31 1.65 inf Number in group 741. 712. 722. 733. 719. 728. 723. 732. 717. 728. GooF 1.057 0.974 1.050 0.977 0.922 0.973 0.943 0.957 1.122 1.371 K 0.956 1.013 1.000 1.000 1.020 1.008 1.020 1.015 1.003 0.994 R1 0.137 0.106 0.092 0.076 0.055 0.042 0.037 0.033 0.026 0.026 Recommended weighting scheme: WGHT 0.0198 3.5418 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) -1 1 8 295.42 567.75 5.67 0.076 1.90 0 0 6 1553.11 763.88 5.34 0.088 2.52 -6 3 6 640.59 355.34 5.02 0.060 1.62 -4 5 2 1468.60 1091.45 4.60 0.106 2.24 0 6 9 287.76 130.39 4.42 0.037 1.46 3 17 1 540.04 1194.07 4.18 0.111 0.99 -5 7 5 501.95 734.53 4.10 0.087 1.57 -7 2 1 1202.01 1555.80 4.06 0.126 1.68 -6 3 2 2220.57 2728.61 4.03 0.167 1.88 1 22 3 -168.94 367.14 4.01 0.061 0.78 6 9 3 4543.77 3690.76 3.99 0.194 1.30 -4 7 4 2106.82 1722.74 3.82 0.133 1.78 3 6 6 450.87 253.83 3.82 0.051 1.64 1 20 2 191.25 831.09 3.66 0.092 0.86 -2 9 18 412.45 695.72 3.65 0.084 0.78 -3 2 7 887.22 1147.34 3.64 0.108 1.98 -3 22 2 -253.40 372.88 3.60 0.062 0.78 -2 4 6 1177.65 1480.83 3.50 0.123 2.14 -1 7 1 12283.79 13761.57 3.45 0.375 2.42 -2 3 6 1017.51 795.87 3.41 0.090 2.27 -14 8 1 246.90 10.92 3.39 0.011 0.79 14 2 1 305.51 680.36 3.38 0.083 0.83 7 2 16 -69.56 96.33 3.35 0.031 0.77 6 6 3 362.23 213.50 3.34 0.047 1.50 2 3 6 10516.08 9337.24 3.33 0.309 2.06 10 2 6 1203.43 1582.61 3.32 0.127 1.01 -3 8 3 1219.00 980.87 3.31 0.100 1.83 -5 8 1 831.70 631.56 3.30 0.080 1.61 -4 3 6 9254.46 10289.90 3.29 0.324 1.96 5 3 8 521.25 749.21 3.28 0.088 1.34 4 2 4 2877.53 3417.93 3.24 0.187 2.11 7 6 9 284.87 458.84 3.21 0.068 1.04 -5 10 15 183.02 331.62 3.20 0.058 0.86 5 7 7 629.11 906.89 3.19 0.096 1.28 -6 6 16 336.69 562.24 3.18 0.076 0.87 -5 4 11 276.83 161.85 3.16 0.041 1.23 7 17 2 59.82 239.49 3.16 0.049 0.86 2 2 6 785.29 593.94 3.13 0.078 2.13 8 16 3 144.77 321.60 3.12 0.057 0.85 -3 4 6 1798.35 2118.68 3.12 0.147 2.03 -1 2 1 14459.98 17522.63 3.11 0.423 6.61 -2 12 12 4247.70 3645.18 3.08 0.193 0.96 12 2 0 206.49 420.49 3.07 0.066 0.98 -9 0 17 122.26 349.52 3.07 0.060 0.80 -1 0 7 3046.47 2615.28 3.06 0.164 2.18 6 7 14 80.33 236.51 3.06 0.049 0.84 -6 5 16 5158.48 4269.79 3.05 0.209 0.88 -4 0 2 729.88 550.64 2.99 0.075 2.91 -2 2 4 871.48 693.82 2.99 0.084 3.20 1 7 1 6726.90 7478.77 2.98 0.277 2.40 Bond lengths and angles C1 - Distance Angles O1 1.4380 (0.0029) H1A 0.9800 109.47 H1B 0.9800 109.47 109.47 H1C 0.9800 109.47 109.47 109.47 C1 - O1 H1A H1B C2 - Distance Angles C3 1.3890 (0.0033) C7 1.4001 (0.0032) 118.44 (0.22) P1 1.8000 (0.0024) 121.12 (0.18) 120.42 (0.19) C2 - C3 C7 C3 - Distance Angles C4 1.3873 (0.0034) C2 1.3890 (0.0033) 121.56 (0.22) H3 0.9500 119.22 119.22 C3 - C4 C2 C4 - Distance Angles C3 1.3873 (0.0034) C5 1.3885 (0.0033) 119.23 (0.23) H4 0.9500 120.38 120.38 C4 - C3 C5 C5 - Distance Angles O2 1.3648 (0.0029) C4 1.3885 (0.0033) 124.85 (0.23) C6 1.3953 (0.0036) 115.21 (0.21) 119.94 (0.23) C5 - O2 C4 C6 - Distance Angles C7 1.3773 (0.0035) C5 1.3953 (0.0036) 120.25 (0.23) H6 0.9500 119.88 119.88 C6 - C7 C5 C7 - Distance Angles C6 1.3773 (0.0035) C2 1.4001 (0.0032) 120.58 (0.23) H7 0.9500 119.71 119.71 C7 - C6 C2 C8 - Distance Angles O2 1.4331 (0.0032) H8A 0.9800 109.47 H8B 0.9800 109.47 109.47 H8C 0.9800 109.47 109.47 109.47 C8 - O2 H8A H8B C9 - Distance Angles O3 1.4465 (0.0030) H9A 0.9800 109.47 H9B 0.9800 109.47 109.47 H9C 0.9800 109.47 109.47 109.47 C9 - O3 H9A H9B C10 - Distance Angles C15 1.3783 (0.0033) C11 1.3887 (0.0033) 118.27 (0.22) P2 1.7998 (0.0024) 121.52 (0.18) 120.16 (0.18) C10 - C15 C11 C11 - Distance Angles C12 1.3818 (0.0037) C10 1.3887 (0.0033) 121.56 (0.23) H11 0.9500 119.22 119.22 C11 - C12 C10 C12 - Distance Angles C11 1.3818 (0.0037) C13 1.3906 (0.0035) 119.22 (0.23) H12 0.9500 120.39 120.39 C12 - C11 C13 C13 - Distance Angles O4 1.3683 (0.0028) C14 1.3773 (0.0033) 125.47 (0.22) C12 1.3906 (0.0035) 114.40 (0.21) 120.12 (0.23) C13 - O4 C14 C14 - Distance Angles C13 1.3773 (0.0033) C15 1.3957 (0.0034) 119.64 (0.22) H14 0.9500 120.18 120.18 C14 - C13 C15 C15 - Distance Angles C10 1.3783 (0.0033) C14 1.3957 (0.0034) 121.06 (0.22) H15 0.9500 119.47 119.47 C15 - C10 C14 C16 - Distance Angles O4 1.4297 (0.0031) H16A 0.9800 109.47 H16B 0.9800 109.47 109.47 H16C 0.9800 109.47 109.47 109.47 C16 - O4 H16A H16B C17 - Distance Angles N1 1.3407 (0.0029) C18 1.3741 (0.0034) 123.32 (0.23) H17 0.9500 118.34 118.34 C17 - N1 C18 C18 - Distance Angles C17 1.3741 (0.0035) C19 1.3885 (0.0034) 120.03 (0.23) H18 0.9500 119.98 119.98 C18 - C17 C19 C19 - Distance Angles C18 1.3885 (0.0034) C20 1.3950 (0.0033) 116.77 (0.22) C22 1.4976 (0.0032) 121.22 (0.22) 122.00 (0.22) C19 - C18 C20 C20 - Distance Angles C21 1.3796 (0.0033) C19 1.3950 (0.0033) 119.94 (0.22) H20 0.9500 120.03 120.03 C20 - C21 C19 C21 - Distance Angles N1 1.3462 (0.0029) C20 1.3796 (0.0033) 122.82 (0.21) H21 0.9500 118.59 118.59 C21 - N1 C20 C22 - Distance Angles C19 1.4976 (0.0032) C23 1.5186 (0.0034) 111.77 (0.21) H22A 0.9900 109.26 109.26 H22B 0.9900 109.26 109.26 107.94 C22 - C19 C23 H22A C23 - Distance Angles C26_$2 1.5090 (0.0033) C22 1.5186 (0.0034) 110.61 (0.20) H23A 0.9900 109.52 109.53 H23B 0.9900 109.52 109.53 108.09 C23 - C26_$2 C22 H23A C24 - Distance Angles N2 1.3459 (0.0029) C25 1.3776 (0.0034) 123.20 (0.22) H24 0.9500 118.40 118.40 C24 - N2 C25 C25 - Distance Angles C24 1.3776 (0.0034) C26 1.3914 (0.0034) 119.40 (0.22) H25 0.9500 120.30 120.30 C25 - C24 C26 C26 - Distance Angles C27 1.3883 (0.0035) C25 1.3914 (0.0034) 117.58 (0.22) C23_$1 1.5090 (0.0033) 121.31 (0.23) 121.08 (0.22) C26 - C27 C25 C27 - Distance Angles C28 1.3816 (0.0034) C26 1.3883 (0.0035) 119.94 (0.22) H27 0.9500 120.03 120.03 C27 - C28 C26 C28 - Distance Angles N2 1.3492 (0.0029) C27 1.3816 (0.0034) 122.43 (0.22) H28 0.9500 118.79 118.79 C28 - N2 C27 N1 - Distance Angles C17 1.3407 (0.0029) C21 1.3462 (0.0029) 117.11 (0.20) Zn1 2.1070 (0.0019) 121.77 (0.16) 120.96 (0.15) N1 - C17 C21 N2 - Distance Angles C24 1.3459 (0.0029) C28 1.3492 (0.0029) 117.45 (0.20) Zn1 2.0849 (0.0019) 120.03 (0.15) 122.34 (0.15) N2 - C24 C28 O1 - Distance Angles C1 1.4380 (0.0029) P1 1.6155 (0.0017) 117.88 (0.15) O1 - C1 O2 - Distance Angles C5 1.3648 (0.0029) C8 1.4331 (0.0032) 117.69 (0.20) O2 - C5 O3 - Distance Angles C9 1.4465 (0.0030) P2 1.6090 (0.0017) 118.26 (0.15) O3 - C9 O4 - Distance Angles C13 1.3683 (0.0028) C16 1.4297 (0.0031) 117.05 (0.19) O4 - C13 P1 - Distance Angles O1 1.6155 (0.0017) C2 1.8000 (0.0024) 99.04 (0.10) S2 1.9433 (0.0008) 113.69 (0.07) 115.16 (0.08) S1 2.0425 (0.0009) 104.98 (0.07) 108.58 (0.08) 113.96 (0.04) P1 - O1 C2 S2 P2 - Distance Angles O3 1.6090 (0.0017) C10 1.7998 (0.0024) 98.65 (0.10) S4 1.9487 (0.0008) 113.73 (0.07) 114.78 (0.08) S3 2.0431 (0.0008) 104.96 (0.07) 107.46 (0.08) 115.53 (0.04) P2 - O3 C10 S4 S1 - Distance Angles P1 2.0425 (0.0009) Zn1 2.3200 (0.0006) 98.84 (0.03) S1 - P1 S2 - Distance Angles P1 1.9433 (0.0008) S2 - S3 - Distance Angles P2 2.0431 (0.0008) Zn1 2.3082 (0.0006) 101.06 (0.03) S3 - P2 S4 - Distance Angles P2 1.9487 (0.0008) S4 - Zn1 - Distance Angles N2 2.0849 (0.0019) N1 2.1070 (0.0019) 96.72 (0.07) S3 2.3082 (0.0006) 101.30 (0.05) 103.55 (0.05) S1 2.3200 (0.0006) 105.49 (0.06) 99.87 (0.05) 141.77 (0.02) Zn1 - N2 N1 S3 Selected torsion angles 0.46 ( 0.35) C7 - C2 - C3 - C4 178.88 ( 0.18) P1 - C2 - C3 - C4 -0.09 ( 0.37) C2 - C3 - C4 - C5 179.24 ( 0.22) C3 - C4 - C5 - O2 -0.55 ( 0.37) C3 - C4 - C5 - C6 -179.00 ( 0.21) O2 - C5 - C6 - C7 0.81 ( 0.37) C4 - C5 - C6 - C7 -0.43 ( 0.37) C5 - C6 - C7 - C2 -0.20 ( 0.35) C3 - C2 - C7 - C6 -178.63 ( 0.18) P1 - C2 - C7 - C6 3.57 ( 0.43) C15 - C10 - C11 - C12 -179.15 ( 0.24) P2 - C10 - C11 - C12 -1.67 ( 0.47) C10 - C11 - C12 - C13 179.05 ( 0.26) C11 - C12 - C13 - O4 -1.63 ( 0.44) C11 - C12 - C13 - C14 -177.83 ( 0.25) O4 - C13 - C14 - C15 2.93 ( 0.41) C12 - C13 - C14 - C15 -2.22 ( 0.40) C11 - C10 - C15 - C14 -179.47 ( 0.21) P2 - C10 - C15 - C14 -0.98 ( 0.42) C13 - C14 - C15 - C10 -0.12 ( 0.43) N1 - C17 - C18 - C19 -0.26 ( 0.38) C17 - C18 - C19 - C20 -179.42 ( 0.24) C17 - C18 - C19 - C22 0.76 ( 0.35) C18 - C19 - C20 - C21 179.91 ( 0.22) C22 - C19 - C20 - C21 -0.93 ( 0.37) C19 - C20 - C21 - N1 94.64 ( 0.29) C18 - C19 - C22 - C23 -84.47 ( 0.29) C20 - C19 - C22 - C23 178.27 ( 0.21) C19 - C22 - C23 - C26_$2 0.74 ( 0.37) N2 - C24 - C25 - C26 -0.68 ( 0.35) C24 - C25 - C26 - C27 177.45 ( 0.22) C24 - C25 - C26 - C23_$1 0.06 ( 0.36) C25 - C26 - C27 - C28 -178.06 ( 0.22) C23_$1 - C26 - C27 - C28 0.56 ( 0.38) C26 - C27 - C28 - N2 0.00 ( 0.38) C18 - C17 - N1 - C21 175.37 ( 0.21) C18 - C17 - N1 - Zn1 0.53 ( 0.35) C20 - C21 - N1 - C17 -174.89 ( 0.18) C20 - C21 - N1 - Zn1 -0.14 ( 0.34) C25 - C24 - N2 - C28 175.10 ( 0.18) C25 - C24 - N2 - Zn1 -0.52 ( 0.35) C27 - C28 - N2 - C24 -175.64 ( 0.18) C27 - C28 - N2 - Zn1 6.34 ( 0.36) C4 - C5 - O2 - C8 -173.86 ( 0.23) C6 - C5 - O2 - C8 -5.92 ( 0.38) C14 - C13 - O4 - C16 173.35 ( 0.25) C12 - C13 - O4 - C16 -176.94 ( 0.18) C1 - O1 - P1 - C2 -54.26 ( 0.19) C1 - O1 - P1 - S2 70.94 ( 0.18) C1 - O1 - P1 - S1 113.41 ( 0.20) C3 - C2 - P1 - O1 -68.19 ( 0.20) C7 - C2 - P1 - O1 -8.20 ( 0.22) C3 - C2 - P1 - S2 170.20 ( 0.16) C7 - C2 - P1 - S2 -137.34 ( 0.18) C3 - C2 - P1 - S1 41.05 ( 0.20) C7 - C2 - P1 - S1 175.84 ( 0.18) C9 - O3 - P2 - C10 53.84 ( 0.19) C9 - O3 - P2 - S4 -73.37 ( 0.18) C9 - O3 - P2 - S3 -142.38 ( 0.21) C15 - C10 - P2 - O3 40.42 ( 0.23) C11 - C10 - P2 - O3 -21.14 ( 0.24) C15 - C10 - P2 - S4 161.66 ( 0.20) C11 - C10 - P2 - S4 108.86 ( 0.21) C15 - C10 - P2 - S3 -68.34 ( 0.23) C11 - C10 - P2 - S3 -151.52 ( 0.07) O1 - P1 - S1 - Zn1 103.32 ( 0.08) C2 - P1 - S1 - Zn1 -26.49 ( 0.04) S2 - P1 - S1 - Zn1 146.30 ( 0.07) O3 - P2 - S3 - Zn1 -109.38 ( 0.08) C10 - P2 - S3 - Zn1 20.20 ( 0.05) S4 - P2 - S3 - Zn1 75.55 ( 0.18) C24 - N2 - Zn1 - N1 -109.46 ( 0.18) C28 - N2 - Zn1 - N1 -179.14 ( 0.16) C24 - N2 - Zn1 - S3 -4.14 ( 0.19) C28 - N2 - Zn1 - S3 -26.68 ( 0.18) C24 - N2 - Zn1 - S1 148.32 ( 0.17) C28 - N2 - Zn1 - S1 -105.09 ( 0.19) C17 - N1 - Zn1 - N2 70.11 ( 0.18) C21 - N1 - Zn1 - N2 151.53 ( 0.18) C17 - N1 - Zn1 - S3 -33.27 ( 0.18) C21 - N1 - Zn1 - S3 1.97 ( 0.19) C17 - N1 - Zn1 - S1 177.18 ( 0.17) C21 - N1 - Zn1 - S1 160.45 ( 0.06) P2 - S3 - Zn1 - N2 -99.71 ( 0.06) P2 - S3 - Zn1 - N1 26.52 ( 0.05) P2 - S3 - Zn1 - S1 -57.25 ( 0.06) P1 - S1 - Zn1 - N2 -157.12 ( 0.06) P1 - S1 - Zn1 - N1 75.63 ( 0.05) P1 - S1 - Zn1 - S3 FMAP and GRID set by program FMAP 2 2 22 GRID -1.316 -2 -2 1.316 2 2 R1 = 0.0525 for 7255 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.42 at 0.0464 0.1602 0.2635 [ 1.04 A from P2 ] Deepest hole -0.41 at 0.1157 0.0145 0.7916 [ 0.92 A from ZN1 ] Mean = 0.00, Rms deviation from mean = 0.09 e/A^3, Highest memory used = 4880 / 29810 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 1.0464 0.1602 0.2635 1.00000 0.05 0.42 1.04 P2 1.16 S4 2.21 O3 2.29 S3 Q2 1 0.6258 0.1455 0.1554 1.00000 0.05 0.36 1.05 S2 1.13 P1 1.98 O1 2.43 C2 Q3 1 1.0128 0.2273 0.1599 1.00000 0.05 0.36 0.73 C10 1.08 P2 1.81 C15 1.92 C11 Q4 1 0.3954 -0.0662 0.1510 1.00000 0.05 0.35 0.76 C4 0.80 C5 1.51 H4 1.78 C3 Q5 1 0.7751 -0.0791 0.0262 1.00000 0.05 0.35 0.65 C27 0.82 C28 1.40 H27 1.53 H28 Shortest distances between peaks (including symmetry equivalents) 1 3 1.96 Time profile in seconds ----------------------- 0.04: Read and process instructions 0.00: Fit rigid groups 0.01: Interpret restraints etc. 0.00: Generate connectivity array 0.00: Analyse DFIX/DANG restraints 0.00: Analyse SAME/SADI restraints 0.00: Generate CHIV restraints 0.00: Check if bonds in residues restrained 0.00: Generate DELU restraints 0.00: Generate SIMU restraints 0.00: Generate ISOR restraints 0.00: Generate NCSY restraints 0.01: Analyse other restraints etc. 2.32: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.01: OSF, H-atoms from difference map 0.01: Set up l.s. refinement 0.00: Generate idealized H-atoms 6.20: Structure factors and derivatives 13.29: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.04: Apply other restraints 0.81: Solve l.s. equations 0.00: Generate HTAB table 0.06: Other dependent quantities, CIF, tables 0.22: Analysis of variance 0.09: Merge reflections for Fourier and .fcf 0.05: Fourier summations 0.13: Peaksearch 0.01: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2005slh1121a finished at 17:11:41 Total CPU time: 23.1 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++