+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2007src0806 started at 17:08:56 on 06-Jul-2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007src0806 in P2(1)/c CELL 0.71073 11.9359 17.2845 21.4406 90.000 92.581 90.000 ZERR 4.00 0.0003 0.0005 0.0006 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C 2.31000 20.84392 1.02000 10.20751 1.58860 0.56870 = 0.86500 51.65125 0.21560 0.003 0.002 11.500 0.770 12.011 SFAC H 0.49300 10.51091 0.32291 26.12573 0.14019 3.14236 = 0.04081 57.79977 0.00304 0.000 0.000 0.620 0.320 1.008 SFAC D 0.49300 10.51091 0.32291 26.12573 0.14019 3.14236 = 0.04081 57.79977 0.00304 0.000 0.000 0.620 0.320 2.014 SFAC B 2.05450 23.21852 1.33260 1.02100 1.09790 60.34987 = 0.70680 0.14030 -0.19320 0.001 0.001 6.610 0.880 10.811 SFAC N 12.21261 0.00570 3.13220 9.89331 2.01250 28.99754 = 1.16630 0.58260 -11.52901 0.006 0.003 19.600 0.700 14.007 SFAC FE 11.76951 4.76111 7.35731 0.30720 3.52220 15.35351 = 2.30450 76.88058 1.03690 0.346 0.844 3490.000 1.260 55.845 SFAC CL 11.46041 0.01040 7.19641 1.16620 6.25561 18.51942 = 1.64550 47.77846 -9.55741 0.148 0.159 678.000 0.990 35.453 UNIT 184 268 4 4 8 4 12 V = 4418.84 F(000) = 1759.8 Mu = 0.56 mm-1 Cell Wt = 3292.34 Rho = 1.237 MERG 2 OMIT -3.00 55.00 SHEL 7 0.82 FMAP 2 PLAN 10 SIZE 0.02 0.05 0.09 ACTA BOND $H WGHT 0.00000 14.03640 L.S. 20 TEMP -153.00 FVAR 0.21697 MOLE 1 C1 1 0.308570 0.147259 0.455922 11.00000 0.02621 0.02511 = 0.02203 -0.00207 0.00160 -0.00075 C2 1 0.302979 0.209466 0.499671 11.00000 0.01843 0.03095 = 0.02446 -0.00063 -0.00093 -0.00001 AFIX 43 H2 2 0.261328 0.255740 0.492705 11.00000 -1.20000 AFIX 0 C3 1 0.368556 0.192402 0.555164 11.00000 0.02950 0.03543 = 0.02296 -0.00582 0.00340 -0.00091 AFIX 43 H3 2 0.376830 0.224022 0.591320 11.00000 -1.20000 AFIX 0 C4 1 0.418789 0.119696 0.546195 11.00000 0.03412 0.03423 = 0.03108 -0.00398 -0.00670 -0.00225 AFIX 43 H4 2 0.467390 0.093329 0.575357 11.00000 -1.20000 AFIX 0 C5 1 0.383912 0.092913 0.485937 11.00000 0.02842 0.02456 = 0.03222 0.00015 -0.00408 0.00184 AFIX 43 H5 2 0.407181 0.045638 0.467990 11.00000 -1.20000 AFIX 0 C6 1 0.518841 0.273636 0.416346 11.00000 0.02994 0.04000 = 0.05895 0.00130 0.02040 -0.00638 AFIX 43 H6 2 0.471435 0.301830 0.387742 11.00000 -1.20000 AFIX 0 C7 1 0.553923 0.297263 0.477946 11.00000 0.04677 0.05581 = 0.06500 -0.03735 0.02906 -0.02663 AFIX 43 H7 2 0.534784 0.344368 0.497663 11.00000 -1.20000 AFIX 0 C8 1 0.622055 0.238093 0.504204 11.00000 0.02197 0.10290 = 0.04257 -0.02891 0.00448 -0.01720 AFIX 43 H8 2 0.656420 0.238241 0.545041 11.00000 -1.20000 AFIX 0 C9 1 0.630615 0.179091 0.460063 11.00000 0.02376 0.07447 = 0.03673 -0.01177 0.00717 0.00758 AFIX 43 H9 2 0.671893 0.132431 0.465719 11.00000 -1.20000 AFIX 0 C10 1 0.567490 0.200749 0.405756 11.00000 0.02731 0.05042 = 0.02573 -0.00374 0.00586 0.00188 AFIX 43 H10 2 0.559138 0.171306 0.368421 11.00000 -1.20000 AFIX 0 C11 1 0.231343 0.229378 0.365348 11.00000 0.02345 0.02627 = 0.02701 -0.00443 -0.00025 -0.00413 C12 1 0.104284 0.115654 0.387738 11.00000 0.02853 0.01657 = 0.02553 -0.00068 -0.00361 0.00326 C13 1 0.038085 0.101533 0.440154 11.00000 0.02772 0.01643 = 0.03062 -0.00295 -0.00455 0.00381 C14 1 -0.073912 0.078168 0.433210 11.00000 0.02510 0.01729 = 0.03931 0.00321 0.00031 -0.00016 AFIX 43 H14 2 -0.115298 0.070745 0.469558 11.00000 -1.20000 AFIX 0 C15 1 -0.126735 0.065448 0.375283 11.00000 0.02824 0.01494 = 0.04625 -0.00451 -0.00888 0.00520 C16 1 -0.064530 0.081520 0.324012 11.00000 0.03841 0.01965 = 0.03702 -0.00677 -0.01400 0.00399 AFIX 43 H16 2 -0.099303 0.075041 0.283618 11.00000 -1.20000 AFIX 0 C17 1 0.045837 0.106576 0.328360 11.00000 0.03223 0.01325 = 0.03175 -0.00217 -0.00449 0.00440 C18 1 0.084826 0.108759 0.507096 11.00000 0.02629 0.03003 = 0.02765 0.00176 0.00063 -0.00134 AFIX 137 H18A 2 0.029225 0.089844 0.535711 11.00000 -1.50000 H18B 2 0.101837 0.163140 0.516339 11.00000 -1.50000 H18C 2 0.153524 0.077945 0.512356 11.00000 -1.50000 AFIX 0 C19 1 -0.244040 0.033543 0.368179 11.00000 0.03059 0.03469 = 0.05968 -0.00883 -0.00711 -0.00528 AFIX 137 H19A 2 -0.265498 0.011369 0.407980 11.00000 -1.50000 H19B 2 -0.246825 -0.006754 0.335992 11.00000 -1.50000 H19C 2 -0.296124 0.075254 0.355941 11.00000 -1.50000 AFIX 0 C20 1 0.101161 0.122081 0.267159 11.00000 0.03986 0.03050 = 0.02858 -0.00363 -0.00919 -0.00025 AFIX 137 H20A 2 0.159753 0.083411 0.261173 11.00000 -1.50000 H20B 2 0.134640 0.173861 0.268240 11.00000 -1.50000 H20C 2 0.044779 0.118973 0.232583 11.00000 -1.50000 AFIX 0 C21 1 0.311273 0.079134 0.345344 11.00000 0.02710 0.02182 = 0.02061 -0.00263 -0.00508 0.00314 C22 1 0.383407 0.100109 0.297353 11.00000 0.02657 0.02770 = 0.02847 -0.00127 -0.00803 0.00226 C23 1 0.451905 0.045592 0.270116 11.00000 0.02829 0.03485 = 0.02673 -0.00685 -0.00243 -0.00269 AFIX 43 H23 2 0.500363 0.062320 0.238848 11.00000 -1.20000 AFIX 0 C24 1 0.452550 -0.031947 0.286575 11.00000 0.02686 0.03029 = 0.03065 -0.01013 -0.00891 0.00737 C25 1 0.376924 -0.053557 0.330648 11.00000 0.03336 0.02049 = 0.02727 -0.00751 -0.01334 0.00173 AFIX 43 H25 2 0.372712 -0.106600 0.341909 11.00000 -1.20000 AFIX 0 C26 1 0.307104 -0.001311 0.359074 11.00000 0.02896 0.02548 = 0.02016 -0.00172 -0.00625 0.00153 C27 1 0.389380 0.181655 0.271972 11.00000 0.03750 0.03681 = 0.03053 0.00357 0.00593 0.00821 AFIX 137 H27A 2 0.445948 0.184033 0.240286 11.00000 -1.50000 H27B 2 0.409950 0.217411 0.306065 11.00000 -1.50000 H27C 2 0.316109 0.196315 0.253132 11.00000 -1.50000 AFIX 0 C28 1 0.532835 -0.089121 0.258733 11.00000 0.02850 0.03693 = 0.05010 -0.01393 -0.00283 0.00025 AFIX 137 H28A 2 0.512067 -0.096842 0.214428 11.00000 -1.50000 H28B 2 0.528829 -0.138629 0.280799 11.00000 -1.50000 H28C 2 0.609457 -0.068817 0.262992 11.00000 -1.50000 AFIX 0 C29 1 0.227623 -0.034856 0.405471 11.00000 0.03490 0.01864 = 0.03467 0.00546 0.00028 0.00050 AFIX 137 H29A 2 0.150887 -0.034197 0.387185 11.00000 -1.50000 H29B 2 0.231217 -0.003750 0.443724 11.00000 -1.50000 H29C 2 0.249525 -0.088247 0.415416 11.00000 -1.50000 AFIX 0 N1 5 0.217954 0.294323 0.357841 11.00000 0.03208 0.02458 = 0.03670 -0.00085 -0.00383 -0.00081 B1 4 0.240080 0.139608 0.387849 11.00000 0.02395 0.02192 = 0.02464 0.00227 0.00345 0.00159 FE1 6 0.466881 0.195869 0.480041 11.00000 0.02274 0.03361 = 0.02806 -0.00794 0.00103 -0.00109 MOLE 2 C101 1 0.753665 0.400255 0.342821 11.00000 0.02743 0.02627 = 0.02895 0.00179 0.00457 0.00833 AFIX 23 H10A 2 0.704368 0.406448 0.304768 11.00000 -1.20000 H10B 2 0.709255 0.373997 0.374480 11.00000 -1.20000 AFIX 0 C102 1 0.784645 0.480083 0.367118 11.00000 0.03889 0.02473 = 0.03563 0.00081 0.00775 0.00128 AFIX 23 H10C 2 0.816661 0.511082 0.333417 11.00000 -1.20000 H10D 2 0.841954 0.475707 0.401778 11.00000 -1.20000 AFIX 0 C103 1 0.680653 0.519962 0.390059 11.00000 0.04447 0.04283 = 0.02962 -0.00573 -0.00105 0.01678 AFIX 23 H10E 2 0.655076 0.492298 0.427264 11.00000 -1.20000 H10F 2 0.619931 0.516941 0.357140 11.00000 -1.20000 AFIX 0 C104 1 0.701904 0.604472 0.406803 11.00000 0.08975 0.03378 = 0.05291 0.00047 0.01981 0.02074 AFIX 137 H10G 2 0.763944 0.607940 0.438207 11.00000 -1.50000 H10H 2 0.634127 0.626809 0.423656 11.00000 -1.50000 H10I 2 0.721318 0.633057 0.369321 11.00000 -1.50000 AFIX 0 C105 1 0.912732 0.383086 0.273723 11.00000 0.02931 0.02271 = 0.03096 0.00622 0.00304 -0.00461 AFIX 23 H10J 2 0.857710 0.394916 0.239106 11.00000 -1.20000 H10K 2 0.946117 0.432712 0.288229 11.00000 -1.20000 AFIX 0 C106 1 1.005096 0.333074 0.248387 11.00000 0.02876 0.02074 = 0.03115 0.00384 0.00459 0.00471 AFIX 23 H10L 2 1.064639 0.325351 0.281452 11.00000 -1.20000 H10M 2 0.973961 0.281690 0.236820 11.00000 -1.20000 AFIX 0 C107 1 1.055510 0.369172 0.192092 11.00000 0.03368 0.02926 = 0.03476 0.00636 0.00623 -0.00017 AFIX 23 H10N 2 1.076452 0.423402 0.201844 11.00000 -1.20000 H10O 2 0.998697 0.369838 0.157000 11.00000 -1.20000 AFIX 0 C108 1 1.158225 0.325716 0.172347 11.00000 0.02736 0.04069 = 0.03267 0.00258 0.00361 -0.00074 AFIX 137 H10P 2 1.213409 0.322973 0.207531 11.00000 -1.50000 H10Q 2 1.191065 0.352812 0.137414 11.00000 -1.50000 H10R 2 1.136674 0.273241 0.159318 11.00000 -1.50000 AFIX 0 C109 1 0.933006 0.337554 0.382761 11.00000 0.02364 0.02776 = 0.02570 -0.00129 -0.00001 0.00254 AFIX 23 H10S 2 0.991122 0.299911 0.371311 11.00000 -1.20000 H10T 2 0.970886 0.387693 0.391092 11.00000 -1.20000 AFIX 0 C110 1 0.881980 0.310220 0.442603 11.00000 0.02897 0.02627 = 0.03500 0.00315 0.00493 -0.00101 AFIX 23 H11A 2 0.820514 0.345430 0.453627 11.00000 -1.20000 H11B 2 0.850426 0.257639 0.436585 11.00000 -1.20000 AFIX 0 C111 1 0.972316 0.309307 0.494769 11.00000 0.02956 0.04304 = 0.03780 0.00748 0.00128 0.00884 AFIX 23 H11C 2 1.002053 0.362351 0.500989 11.00000 -1.20000 H11D 2 1.034878 0.275851 0.482404 11.00000 -1.20000 AFIX 0 C112 1 0.928500 0.279836 0.556114 11.00000 0.04110 0.06365 = 0.03104 0.01220 0.00180 0.00522 AFIX 137 H11E 2 0.866744 0.312912 0.568661 11.00000 -1.50000 H11F 2 0.989089 0.281035 0.588502 11.00000 -1.50000 H11G 2 0.901505 0.226619 0.550609 11.00000 -1.50000 AFIX 0 C113 1 0.803547 0.268535 0.308715 11.00000 0.02507 0.01914 = 0.03499 0.00250 0.00759 -0.00035 AFIX 23 H11H 2 0.754297 0.250525 0.341701 11.00000 -1.20000 H11I 2 0.866622 0.231528 0.306899 11.00000 -1.20000 AFIX 0 C114 1 0.737220 0.266870 0.246346 11.00000 0.02923 0.03112 = 0.04054 0.00769 -0.00873 -0.00169 AFIX 23 H11J 2 0.672350 0.302364 0.248152 11.00000 -1.20000 H11K 2 0.785434 0.285446 0.213075 11.00000 -1.20000 AFIX 0 C115 1 0.696100 0.187125 0.230507 11.00000 0.05039 0.03314 = 0.03250 -0.00038 -0.00615 -0.00064 AFIX 23 H11L 2 0.642681 0.170457 0.261862 11.00000 -1.20000 H11M 2 0.760314 0.150820 0.232509 11.00000 -1.20000 AFIX 0 C116 1 0.638450 0.183264 0.165656 11.00000 0.05179 0.04771 = 0.02604 -0.00315 -0.00041 0.00736 AFIX 137 H11N 2 0.574905 0.219214 0.163420 11.00000 -1.50000 H11O 2 0.611418 0.130513 0.157578 11.00000 -1.50000 H11P 2 0.691977 0.197584 0.134290 11.00000 -1.50000 AFIX 0 N101 5 0.850323 0.347518 0.327162 11.00000 0.02281 0.01995 = 0.03121 0.00299 0.00453 0.00392 MOLE 3 CL21 7 0.198795 0.498243 0.326155 11.00000 0.07844 0.05522 = 0.04213 0.01672 -0.01330 -0.01102 CL22 7 0.373215 0.484878 0.423729 11.00000 0.05265 0.06426 = 0.05790 0.00668 -0.00790 -0.00575 CL23 7 0.142286 0.502646 0.455032 11.00000 0.06877 0.06626 = 0.05797 -0.01895 0.01203 0.00067 C201 1 0.234090 0.462860 0.401185 11.00000 0.05213 0.02696 = 0.03824 0.00066 -0.00185 0.00102 AFIX 13 D201 2 0.224934 0.405350 0.400927 11.00000 -1.20000 AFIX 0 HKLF 4 Covalent radii and connectivity table for 2007src0806 in P2(1)/c C 0.770 H 0.320 D 0.320 B 0.880 N 0.700 FE 1.260 CL 0.990 C1 - C2 C5 B1 Fe1 C2 - C3 C1 Fe1 C3 - C4 C2 Fe1 C4 - C3 C5 Fe1 C5 - C4 C1 Fe1 C6 - C10 C7 Fe1 C7 - C8 C6 Fe1 C8 - C9 C7 Fe1 C9 - C8 C10 Fe1 C10 - C9 C6 Fe1 C11 - N1 B1 C12 - C13 C17 B1 C13 - C14 C12 C18 C14 - C15 C13 C15 - C16 C14 C19 C16 - C15 C17 C17 - C16 C12 C20 C18 - C13 C19 - C15 C20 - C17 C21 - C22 C26 B1 C22 - C23 C21 C27 C23 - C24 C22 C24 - C23 C25 C28 C25 - C24 C26 C26 - C25 C21 C29 C27 - C22 C28 - C24 C29 - C26 N1 - C11 B1 - C11 C1 C21 C12 Fe1 - C6 C2 C8 C3 C4 C7 C10 C9 C5 C1 C101 - C102 N101 C102 - C101 C103 C103 - C102 C104 C104 - C103 C105 - C106 N101 C106 - C107 C105 C107 - C106 C108 C108 - C107 C109 - C110 N101 C110 - C111 C109 C111 - C110 C112 C112 - C111 C113 - N101 C114 C114 - C115 C113 C115 - C114 C116 C116 - C115 N101 - C101 C113 C109 C105 Cl21 - C201 Cl22 - C201 Cl23 - C201 C201 - Cl22 Cl21 Cl23 39822 Reflections read, of which 4903 rejected -14 =< h =< 14, -21 =< k =< 20, -26 =< l =< 26, Max. 2-theta = 51.36 0 Systematic absence violations 0 Inconsistent equivalents 8350 Unique reflections, of which 0 suppressed R(int) = 0.0846 R(sigma) = 0.0880 Friedel opposites merged Maximum memory for data reduction = 5750 / 83461 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. ** Cell contents from UNIT instruction and atom list do not agree ** Unit-cell contents from UNIT instruction and atom list resp. C 184.00 184.00 H 268.00 272.00 D 4.00 0.00 B 4.00 4.00 N 8.00 8.00 FE 4.00 4.00 CL 12.00 12.00 Least-squares cycle 1 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1618 before cycle 1 for 8350 data and 488 / 488 parameters GooF = S = 1.149; Restrained GooF = 1.149 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.007 OSF Mean shift/esd = 0.002 Maximum = 0.018 for U13 Fe1 Max. shift = 0.000 A for H10H Max. dU = 0.000 for C103 Least-squares cycle 2 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 2 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.005 OSF Mean shift/esd = 0.001 Maximum = 0.007 for U13 Fe1 Max. shift = 0.000 A for H29A Max. dU = 0.000 for C103 Least-squares cycle 3 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 3 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.001 OSF Mean shift/esd = 0.000 Maximum = 0.001 for U22 Fe1 Max. shift = 0.000 A for H19A Max. dU = 0.000 for C8 Least-squares cycle 4 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 4 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for tors H28A Max. shift = 0.000 A for H28C Max. dU = 0.000 for C102 Least-squares cycle 5 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 5 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for tors H28A Max. shift = 0.000 A for H28A Max. dU = 0.000 for C11 Least-squares cycle 6 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 6 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for tors H28A Max. shift = 0.000 A for H28B Max. dU = 0.000 for C8 Least-squares cycle 7 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 7 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for tors H28A Max. shift = 0.000 A for H28C Max. dU = 0.000 for C108 Least-squares cycle 8 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 8 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for tors H28A Max. shift = 0.000 A for H28A Max. dU = 0.000 for Cl22 Least-squares cycle 9 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 9 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z Fe1 Max. shift = 0.000 A for H28B Max. dU = 0.000 for C19 Least-squares cycle 10 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 10 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for H28B Max. dU = 0.000 for C116 Least-squares cycle 11 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 11 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z Fe1 Max. shift = 0.000 A for H28A Max. dU = 0.000 for C9 Least-squares cycle 12 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 12 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z Fe1 Max. shift = 0.000 A for H28C Max. dU = 0.000 for C7 Least-squares cycle 13 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 13 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z Fe1 Max. shift = 0.000 A for H28C Max. dU = 0.000 for C201 Least-squares cycle 14 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 14 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z Fe1 Max. shift = 0.000 A for H28C Max. dU = 0.000 for C19 Least-squares cycle 15 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 15 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z Fe1 Max. shift = 0.000 A for H28C Max. dU = 0.000 for C110 Least-squares cycle 16 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 16 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z Fe1 Max. shift = 0.000 A for H28A Max. dU = 0.000 for C6 Least-squares cycle 17 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 17 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z Fe1 Max. shift = 0.000 A for H28B Max. dU = 0.000 for C5 Least-squares cycle 18 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 18 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z Fe1 Max. shift = 0.000 A for H28B Max. dU = 0.000 for C8 Least-squares cycle 19 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 19 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z Fe1 Max. shift = 0.000 A for H28C Max. dU = 0.000 for C114 Least-squares cycle 20 Maximum vector length = 511 Memory required = 7282 / 645089 wR2 = 0.1617 before cycle 20 for 8350 data and 488 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.21697 0.00034 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z Fe1 Max. shift = 0.000 A for H28B Max. dU = 0.000 for C7 No correlation matrix elements larger than 0.500 Idealized hydrogen atom generation before cycle 21 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by ** Bond(s) to Fe1 ignored in idealizing H-atoms attached to C2 ** H2 0.2613 0.2557 0.4927 43 0.950 0.000 C2 C3 C1 ** Bond(s) to Fe1 ignored in idealizing H-atoms attached to C3 ** H3 0.3768 0.2240 0.5913 43 0.950 0.000 C3 C4 C2 ** Bond(s) to Fe1 ignored in idealizing H-atoms attached to C4 ** H4 0.4674 0.0933 0.5754 43 0.950 0.000 C4 C3 C5 ** Bond(s) to Fe1 ignored in idealizing H-atoms attached to C5 ** H5 0.4072 0.0456 0.4680 43 0.950 0.000 C5 C4 C1 ** Bond(s) to Fe1 ignored in idealizing H-atoms attached to C6 ** H6 0.4714 0.3018 0.3877 43 0.950 0.000 C6 C10 C7 ** Bond(s) to Fe1 ignored in idealizing H-atoms attached to C7 ** H7 0.5348 0.3444 0.4977 43 0.950 0.000 C7 C8 C6 ** Bond(s) to Fe1 ignored in idealizing H-atoms attached to C8 ** H8 0.6564 0.2382 0.5450 43 0.950 0.000 C8 C9 C7 ** Bond(s) to Fe1 ignored in idealizing H-atoms attached to C9 ** H9 0.6719 0.1324 0.4657 43 0.950 0.000 C9 C8 C10 ** Bond(s) to Fe1 ignored in idealizing H-atoms attached to C10 ** H10 0.5591 0.1713 0.3684 43 0.950 0.000 C10 C9 C6 H14 -0.1153 0.0707 0.4696 43 0.950 0.000 C14 C15 C13 H16 -0.0993 0.0750 0.2836 43 0.950 0.000 C16 C15 C17 H18A 0.0292 0.0898 0.5357 137 0.980 0.000 C18 C13 H18A H18B 0.1018 0.1631 0.5163 137 0.980 0.000 C18 C13 H18A H18C 0.1535 0.0779 0.5124 137 0.980 0.000 C18 C13 H18A H19A -0.2655 0.0114 0.4080 137 0.980 0.000 C19 C15 H19A H19B -0.2468 -0.0068 0.3360 137 0.980 0.000 C19 C15 H19A H19C -0.2961 0.0753 0.3559 137 0.980 0.000 C19 C15 H19A H20A 0.1598 0.0834 0.2612 137 0.980 0.000 C20 C17 H20A H20B 0.1346 0.1739 0.2682 137 0.980 0.000 C20 C17 H20A H20C 0.0448 0.1190 0.2326 137 0.980 0.000 C20 C17 H20A H23 0.5004 0.0623 0.2388 43 0.950 0.000 C23 C24 C22 H25 0.3727 -0.1066 0.3419 43 0.950 0.000 C25 C24 C26 H27A 0.4459 0.1840 0.2403 137 0.980 0.000 C27 C22 H27A H27B 0.4100 0.2174 0.3061 137 0.980 0.000 C27 C22 H27A H27C 0.3161 0.1963 0.2531 137 0.980 0.000 C27 C22 H27A H28A 0.5121 -0.0968 0.2144 137 0.980 0.000 C28 C24 H28A H28B 0.5288 -0.1386 0.2808 137 0.980 0.000 C28 C24 H28A H28C 0.6095 -0.0688 0.2630 137 0.980 0.000 C28 C24 H28A H29A 0.1509 -0.0342 0.3872 137 0.980 0.000 C29 C26 H29A H29B 0.2312 -0.0037 0.4437 137 0.980 0.000 C29 C26 H29A H29C 0.2495 -0.0882 0.4154 137 0.980 0.000 C29 C26 H29A H10A 0.7044 0.4064 0.3048 23 0.990 0.000 C101 C102 N101 H10B 0.7093 0.3740 0.3745 23 0.990 0.000 C101 C102 N101 H10C 0.8167 0.5111 0.3334 23 0.990 0.000 C102 C101 C103 H10D 0.8420 0.4757 0.4018 23 0.990 0.000 C102 C101 C103 H10E 0.6551 0.4923 0.4273 23 0.990 0.000 C103 C102 C104 H10F 0.6199 0.5169 0.3571 23 0.990 0.000 C103 C102 C104 H10G 0.7639 0.6079 0.4382 137 0.980 0.000 C104 C103 H10G H10H 0.6341 0.6268 0.4237 137 0.980 0.000 C104 C103 H10G H10I 0.7213 0.6331 0.3693 137 0.980 0.000 C104 C103 H10G H10J 0.8577 0.3949 0.2391 23 0.990 0.000 C105 C106 N101 H10K 0.9461 0.4327 0.2882 23 0.990 0.000 C105 C106 N101 H10L 1.0646 0.3254 0.2815 23 0.990 0.000 C106 C107 C105 H10M 0.9740 0.2817 0.2368 23 0.990 0.000 C106 C107 C105 H10N 1.0765 0.4234 0.2018 23 0.990 0.000 C107 C106 C108 H10O 0.9987 0.3698 0.1570 23 0.990 0.000 C107 C106 C108 H10P 1.2134 0.3230 0.2075 137 0.980 0.000 C108 C107 H10P H10Q 1.1911 0.3528 0.1374 137 0.980 0.000 C108 C107 H10P H10R 1.1367 0.2732 0.1593 137 0.980 0.000 C108 C107 H10P H10S 0.9911 0.2999 0.3713 23 0.990 0.000 C109 C110 N101 H10T 0.9709 0.3877 0.3911 23 0.990 0.000 C109 C110 N101 H11A 0.8205 0.3454 0.4536 23 0.990 0.000 C110 C111 C109 H11B 0.8504 0.2576 0.4366 23 0.990 0.000 C110 C111 C109 H11C 1.0021 0.3624 0.5010 23 0.990 0.000 C111 C110 C112 H11D 1.0349 0.2759 0.4824 23 0.990 0.000 C111 C110 C112 H11E 0.8667 0.3129 0.5687 137 0.980 0.000 C112 C111 H11E H11F 0.9891 0.2810 0.5885 137 0.980 0.000 C112 C111 H11E H11G 0.9015 0.2266 0.5506 137 0.980 0.000 C112 C111 H11E H11H 0.7543 0.2505 0.3417 23 0.990 0.000 C113 N101 C114 H11I 0.8666 0.2315 0.3069 23 0.990 0.000 C113 N101 C114 H11J 0.6723 0.3024 0.2482 23 0.990 0.000 C114 C115 C113 H11K 0.7854 0.2854 0.2131 23 0.990 0.000 C114 C115 C113 H11L 0.6427 0.1705 0.2619 23 0.990 0.000 C115 C114 C116 H11M 0.7603 0.1508 0.2325 23 0.990 0.000 C115 C114 C116 H11N 0.5749 0.2192 0.1634 137 0.980 0.000 C116 C115 H11N H11O 0.6114 0.1305 0.1576 137 0.980 0.000 C116 C115 H11N H11P 0.6920 0.1976 0.1343 137 0.980 0.000 C116 C115 H11N D201 0.2249 0.4054 0.4009 13 1.000 0.000 C201 Cl22 Cl21 Cl23 2007src0806 in P2(1)/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.30857 0.14726 0.45592 1.00000 0.02621 0.02510 0.02201 -0.00206 0.00161 -0.00075 0.02443 0.00793 0.00038 0.00026 0.00021 0.00000 0.00257 0.00254 0.00247 0.00202 0.00196 0.00205 0.00104 C2 0.30298 0.20947 0.49967 1.00000 0.01842 0.03096 0.02446 -0.00064 -0.00093 -0.00002 0.02467 0.00773 0.00036 0.00028 0.00020 0.00000 0.00239 0.00271 0.00245 0.00208 0.00188 0.00204 0.00104 H2 0.26133 0.25574 0.49271 1.00000 0.02961 0.00000 0.00000 C3 0.36856 0.19240 0.55516 1.00000 0.02951 0.03542 0.02296 -0.00582 0.00339 -0.00093 0.02923 0.00842 0.00038 0.00029 0.00021 0.00000 0.00268 0.00284 0.00248 0.00227 0.00202 0.00237 0.00111 H3 0.37683 0.22402 0.59132 1.00000 0.03508 0.00000 0.00000 C4 0.41879 0.11970 0.54619 1.00000 0.03411 0.03422 0.03108 -0.00397 -0.00671 -0.00224 0.03339 0.00836 0.00041 0.00029 0.00023 0.00000 0.00295 0.00294 0.00282 0.00235 0.00222 0.00240 0.00120 H4 0.46739 0.09333 0.57536 1.00000 0.04006 0.00000 0.00000 C5 0.38391 0.09291 0.48594 1.00000 0.02843 0.02456 0.03219 0.00015 -0.00408 0.00184 0.02856 0.00831 0.00039 0.00028 0.00022 0.00000 0.00271 0.00256 0.00274 0.00216 0.00210 0.00214 0.00110 H5 0.40718 0.04564 0.46799 1.00000 0.03427 0.00000 0.00000 C6 0.51884 0.27364 0.41635 1.00000 0.02994 0.04002 0.05895 0.00129 0.02040 -0.00638 0.04242 0.01015 0.00044 0.00032 0.00028 0.00000 0.00301 0.00326 0.00383 0.00286 0.00267 0.00253 0.00142 H6 0.47143 0.30183 0.38774 1.00000 0.05090 0.00000 0.00000 C7 0.55392 0.29727 0.47795 1.00000 0.04679 0.05578 0.06501 -0.03732 0.02907 -0.02663 0.05506 0.00995 0.00050 0.00038 0.00030 0.00000 0.00375 0.00401 0.00423 0.00356 0.00326 0.00336 0.00184 H7 0.53479 0.34437 0.49766 1.00000 0.06607 0.00000 0.00000 C8 0.62205 0.23809 0.50420 1.00000 0.02199 0.10292 0.04256 -0.02891 0.00448 -0.01720 0.05573 0.00985 0.00046 0.00044 0.00028 0.00000 0.00301 0.00558 0.00355 0.00370 0.00255 0.00344 0.00187 H8 0.65641 0.23824 0.54504 1.00000 0.06688 0.00000 0.00000 C9 0.63062 0.17909 0.46006 1.00000 0.02377 0.07448 0.03671 -0.01177 0.00717 0.00758 0.04481 0.00980 0.00042 0.00038 0.00024 0.00000 0.00282 0.00432 0.00313 0.00303 0.00232 0.00285 0.00149 H9 0.67190 0.13243 0.46572 1.00000 0.05377 0.00000 0.00000 C10 0.56749 0.20075 0.40576 1.00000 0.02729 0.05041 0.02573 -0.00374 0.00585 0.00187 0.03434 0.00919 0.00039 0.00032 0.00022 0.00000 0.00272 0.00336 0.00266 0.00251 0.00211 0.00259 0.00122 H10 0.55914 0.17131 0.36842 1.00000 0.04121 0.00000 0.00000 C11 0.23134 0.22938 0.36535 1.00000 0.02343 0.02629 0.02701 -0.00443 -0.00027 -0.00412 0.02562 0.00794 0.00038 0.00028 0.00021 0.00000 0.00262 0.00280 0.00260 0.00214 0.00198 0.00212 0.00106 C12 0.10428 0.11565 0.38774 1.00000 0.02852 0.01658 0.02553 -0.00069 -0.00362 0.00326 0.02369 0.00780 0.00038 0.00025 0.00021 0.00000 0.00265 0.00230 0.00250 0.00198 0.00199 0.00201 0.00102 C13 0.03809 0.10153 0.44015 1.00000 0.02772 0.01642 0.03061 -0.00294 -0.00455 0.00381 0.02509 0.00792 0.00038 0.00025 0.00022 0.00000 0.00270 0.00233 0.00265 0.00202 0.00206 0.00200 0.00106 C14 -0.07391 0.07817 0.43321 1.00000 0.02511 0.01729 0.03931 0.00320 0.00031 -0.00016 0.02727 0.00819 0.00038 0.00025 0.00023 0.00000 0.00265 0.00237 0.00293 0.00216 0.00213 0.00205 0.00109 H14 -0.11530 0.07075 0.46956 1.00000 0.03273 0.00000 0.00000 C15 -0.12674 0.06545 0.37528 1.00000 0.02825 0.01494 0.04624 -0.00451 -0.00888 0.00519 0.03012 0.00834 0.00040 0.00026 0.00024 0.00000 0.00278 0.00240 0.00321 0.00223 0.00234 0.00206 0.00116 C16 -0.06453 0.08152 0.32401 1.00000 0.03841 0.01965 0.03701 -0.00675 -0.01401 0.00400 0.03217 0.00840 0.00042 0.00027 0.00024 0.00000 0.00311 0.00249 0.00299 0.00224 0.00237 0.00225 0.00119 H16 -0.09930 0.07504 0.28362 1.00000 0.03860 0.00000 0.00000 C17 0.04584 0.10658 0.32836 1.00000 0.03222 0.01324 0.03175 -0.00216 -0.00449 0.00440 0.02592 0.00802 0.00039 0.00025 0.00022 0.00000 0.00279 0.00224 0.00271 0.00201 0.00213 0.00205 0.00107 C18 0.08483 0.10876 0.50710 1.00000 0.02631 0.03003 0.02765 0.00176 0.00064 -0.00134 0.02801 0.00812 0.00039 0.00028 0.00021 0.00000 0.00266 0.00270 0.00260 0.00217 0.00205 0.00218 0.00110 H18A 0.02922 0.08984 0.53571 1.00000 0.04202 0.00000 0.00000 H18B 0.10184 0.16314 0.51634 1.00000 0.04202 0.00000 0.00000 H18C 0.15352 0.07794 0.51236 1.00000 0.04202 0.00000 0.00000 C19 -0.24404 0.03354 0.36818 1.00000 0.03060 0.03468 0.05968 -0.00882 -0.00711 -0.00527 0.04193 0.00884 0.00042 0.00031 0.00027 0.00000 0.00303 0.00308 0.00378 0.00280 0.00262 0.00246 0.00139 H19A -0.26550 0.01138 0.40798 1.00000 0.06290 0.00000 0.00000 H19B -0.24682 -0.00676 0.33600 1.00000 0.06290 0.00000 0.00000 H19C -0.29612 0.07525 0.35594 1.00000 0.06290 0.00000 0.00000 C20 0.10116 0.12208 0.26716 1.00000 0.03987 0.03051 0.02857 -0.00363 -0.00919 -0.00025 0.03330 0.00851 0.00042 0.00029 0.00022 0.00000 0.00306 0.00280 0.00276 0.00227 0.00223 0.00240 0.00119 H20A 0.15975 0.08341 0.26117 1.00000 0.04996 0.00000 0.00000 H20B 0.13463 0.17386 0.26824 1.00000 0.04996 0.00000 0.00000 H20C 0.04477 0.11897 0.23259 1.00000 0.04996 0.00000 0.00000 C21 0.31127 0.07913 0.34534 1.00000 0.02708 0.02184 0.02060 -0.00264 -0.00509 0.00313 0.02336 0.00770 0.00037 0.00026 0.00020 0.00000 0.00262 0.00244 0.00238 0.00197 0.00193 0.00204 0.00102 C22 0.38341 0.10011 0.29735 1.00000 0.02658 0.02770 0.02846 -0.00127 -0.00802 0.00225 0.02786 0.00811 0.00039 0.00027 0.00022 0.00000 0.00267 0.00266 0.00262 0.00216 0.00206 0.00217 0.00110 C23 0.45190 0.04559 0.27012 1.00000 0.02829 0.03485 0.02673 -0.00685 -0.00243 -0.00268 0.03007 0.00801 0.00040 0.00028 0.00022 0.00000 0.00277 0.00293 0.00265 0.00226 0.00211 0.00229 0.00115 H23 0.50036 0.06232 0.23885 1.00000 0.03608 0.00000 0.00000 C24 0.45255 -0.03195 0.28657 1.00000 0.02683 0.03030 0.03065 -0.01014 -0.00891 0.00737 0.02957 0.00814 0.00040 0.00028 0.00022 0.00000 0.00270 0.00279 0.00275 0.00225 0.00213 0.00221 0.00114 C25 0.37692 -0.05356 0.33065 1.00000 0.03337 0.02048 0.02727 -0.00749 -0.01333 0.00172 0.02748 0.00764 0.00039 0.00027 0.00021 0.00000 0.00285 0.00243 0.00261 0.00208 0.00213 0.00217 0.00110 H25 0.37271 -0.10660 0.34191 1.00000 0.03298 0.00000 0.00000 C26 0.30711 -0.00131 0.35907 1.00000 0.02896 0.02548 0.02016 -0.00172 -0.00625 0.00153 0.02509 0.00775 0.00038 0.00027 0.00020 0.00000 0.00266 0.00255 0.00236 0.00202 0.00190 0.00213 0.00104 C27 0.38938 0.18166 0.27197 1.00000 0.03751 0.03680 0.03052 0.00357 0.00594 0.00820 0.03481 0.00938 0.00043 0.00029 0.00023 0.00000 0.00299 0.00307 0.00276 0.00236 0.00226 0.00247 0.00123 H27A 0.44594 0.18403 0.24028 1.00000 0.05222 0.00000 0.00000 H27B 0.40996 0.21741 0.30606 1.00000 0.05222 0.00000 0.00000 H27C 0.31611 0.19632 0.25313 1.00000 0.05222 0.00000 0.00000 C28 0.53283 -0.08912 0.25873 1.00000 0.02851 0.03692 0.05010 -0.01393 -0.00283 0.00026 0.03865 0.00890 0.00041 0.00030 0.00026 0.00000 0.00293 0.00304 0.00342 0.00266 0.00244 0.00241 0.00131 H28A 0.51206 -0.09685 0.21443 1.00000 0.05798 0.00000 0.00000 H28B 0.52883 -0.13863 0.28080 1.00000 0.05798 0.00000 0.00000 H28C 0.60945 -0.06881 0.26299 1.00000 0.05798 0.00000 0.00000 C29 0.22762 -0.03486 0.40547 1.00000 0.03490 0.01864 0.03467 0.00545 0.00026 0.00050 0.02944 0.00870 0.00040 0.00026 0.00022 0.00000 0.00291 0.00242 0.00283 0.00212 0.00222 0.00213 0.00113 H29A 0.15089 -0.03421 0.38718 1.00000 0.04417 0.00000 0.00000 H29B 0.23121 -0.00375 0.44372 1.00000 0.04417 0.00000 0.00000 H29C 0.24953 -0.08825 0.41542 1.00000 0.04417 0.00000 0.00000 N1 0.21796 0.29432 0.35784 1.00000 0.03209 0.02458 0.03671 -0.00085 -0.00383 -0.00080 0.03129 0.00693 0.00033 0.00024 0.00019 0.00000 0.00238 0.00239 0.00244 0.00194 0.00183 0.00191 0.00096 B1 0.24008 0.13961 0.38785 1.00000 0.02395 0.02192 0.02464 0.00228 0.00345 0.00159 0.02343 0.00953 0.00044 0.00030 0.00025 0.00000 0.00294 0.00280 0.00283 0.00225 0.00222 0.00229 0.00118 Fe1 0.46688 0.19587 0.48004 1.00000 0.02274 0.03362 0.02806 -0.00794 0.00104 -0.00109 0.02814 0.00121 0.00006 0.00004 0.00003 0.00000 0.00036 0.00040 0.00038 0.00033 0.00027 0.00033 0.00019 C101 0.75367 0.40025 0.34282 1.00000 0.02744 0.02627 0.02897 0.00178 0.00457 0.00834 0.02746 0.00851 0.00038 0.00026 0.00022 0.00000 0.00270 0.00263 0.00265 0.00213 0.00208 0.00215 0.00110 H10A 0.70437 0.40645 0.30477 1.00000 0.03295 0.00000 0.00000 H10B 0.70926 0.37400 0.37448 1.00000 0.03295 0.00000 0.00000 C102 0.78464 0.48008 0.36712 1.00000 0.03890 0.02473 0.03562 0.00082 0.00777 0.00128 0.03290 0.00899 0.00042 0.00027 0.00024 0.00000 0.00305 0.00265 0.00288 0.00227 0.00232 0.00232 0.00119 H10C 0.81666 0.51108 0.33342 1.00000 0.03948 0.00000 0.00000 H10D 0.84195 0.47571 0.40178 1.00000 0.03948 0.00000 0.00000 C103 0.68065 0.51996 0.39006 1.00000 0.04451 0.04283 0.02962 -0.00574 -0.00105 0.01678 0.03907 0.00958 0.00045 0.00031 0.00024 0.00000 0.00331 0.00323 0.00281 0.00250 0.00237 0.00270 0.00132 H10E 0.65508 0.49230 0.42726 1.00000 0.04688 0.00000 0.00000 H10F 0.61993 0.51694 0.35714 1.00000 0.04688 0.00000 0.00000 C104 0.70190 0.60447 0.40680 1.00000 0.08975 0.03377 0.05292 0.00047 0.01982 0.02073 0.05831 0.01194 0.00058 0.00032 0.00029 0.00000 0.00512 0.00331 0.00391 0.00292 0.00353 0.00334 0.00181 H10G 0.76394 0.60794 0.43821 1.00000 0.08747 0.00000 0.00000 H10H 0.63412 0.62681 0.42365 1.00000 0.08747 0.00000 0.00000 H10I 0.72133 0.63306 0.36932 1.00000 0.08747 0.00000 0.00000 C105 0.91273 0.38309 0.27372 1.00000 0.02931 0.02271 0.03095 0.00622 0.00304 -0.00461 0.02761 0.00861 0.00039 0.00027 0.00022 0.00000 0.00273 0.00252 0.00268 0.00215 0.00210 0.00213 0.00109 H10J 0.85771 0.39492 0.23911 1.00000 0.03313 0.00000 0.00000 H10K 0.94612 0.43271 0.28823 1.00000 0.03313 0.00000 0.00000 C106 1.00510 0.33308 0.24839 1.00000 0.02875 0.02075 0.03115 0.00383 0.00458 0.00470 0.02679 0.00884 0.00039 0.00026 0.00022 0.00000 0.00264 0.00237 0.00266 0.00205 0.00207 0.00208 0.00107 H10L 1.06464 0.32535 0.28145 1.00000 0.03214 0.00000 0.00000 H10M 0.97396 0.28169 0.23682 1.00000 0.03214 0.00000 0.00000 C107 1.05551 0.36917 0.19209 1.00000 0.03367 0.02926 0.03476 0.00634 0.00623 -0.00017 0.03242 0.00937 0.00041 0.00029 0.00023 0.00000 0.00291 0.00277 0.00289 0.00232 0.00224 0.00230 0.00118 H10N 1.07645 0.42340 0.20184 1.00000 0.03891 0.00000 0.00000 H10O 0.99870 0.36984 0.15700 1.00000 0.03891 0.00000 0.00000 C108 1.15823 0.32571 0.17235 1.00000 0.02737 0.04069 0.03266 0.00258 0.00361 -0.00073 0.03351 0.00900 0.00039 0.00030 0.00023 0.00000 0.00275 0.00315 0.00286 0.00240 0.00219 0.00235 0.00122 H10P 1.21341 0.32297 0.20753 1.00000 0.05026 0.00000 0.00000 H10Q 1.19107 0.35281 0.13741 1.00000 0.05026 0.00000 0.00000 H10R 1.13667 0.27324 0.15932 1.00000 0.05026 0.00000 0.00000 C109 0.93300 0.33755 0.38276 1.00000 0.02362 0.02777 0.02571 -0.00126 -0.00001 0.00253 0.02573 0.00816 0.00038 0.00028 0.00020 0.00000 0.00252 0.00258 0.00257 0.00210 0.00198 0.00211 0.00106 H10S 0.99112 0.29991 0.37131 1.00000 0.03088 0.00000 0.00000 H10T 0.97088 0.38769 0.39109 1.00000 0.03088 0.00000 0.00000 C110 0.88198 0.31022 0.44260 1.00000 0.02899 0.02628 0.03498 0.00316 0.00492 -0.00099 0.02998 0.00855 0.00039 0.00028 0.00021 0.00000 0.00268 0.00261 0.00276 0.00229 0.00213 0.00222 0.00111 H11A 0.82051 0.34543 0.45363 1.00000 0.03597 0.00000 0.00000 H11B 0.85042 0.25764 0.43659 1.00000 0.03597 0.00000 0.00000 C111 0.97232 0.30931 0.49477 1.00000 0.02957 0.04303 0.03778 0.00747 0.00130 0.00883 0.03680 0.00944 0.00041 0.00032 0.00022 0.00000 0.00282 0.00316 0.00304 0.00259 0.00233 0.00254 0.00126 H11C 1.00205 0.36235 0.50099 1.00000 0.04416 0.00000 0.00000 H11D 1.03488 0.27585 0.48240 1.00000 0.04416 0.00000 0.00000 C112 0.92850 0.27984 0.55611 1.00000 0.04111 0.06362 0.03104 0.01219 0.00180 0.00523 0.04525 0.01053 0.00046 0.00036 0.00024 0.00000 0.00331 0.00402 0.00297 0.00281 0.00244 0.00294 0.00147 H11E 0.86674 0.31291 0.56866 1.00000 0.06788 0.00000 0.00000 H11F 0.98909 0.28103 0.58850 1.00000 0.06788 0.00000 0.00000 H11G 0.90150 0.22662 0.55061 1.00000 0.06788 0.00000 0.00000 C113 0.80355 0.26854 0.30871 1.00000 0.02509 0.01914 0.03499 0.00249 0.00758 -0.00035 0.02622 0.00810 0.00039 0.00026 0.00022 0.00000 0.00260 0.00238 0.00279 0.00211 0.00209 0.00202 0.00107 H11H 0.75430 0.25053 0.34170 1.00000 0.03146 0.00000 0.00000 H11I 0.86662 0.23153 0.30690 1.00000 0.03146 0.00000 0.00000 C114 0.73722 0.26687 0.24635 1.00000 0.02923 0.03112 0.04053 0.00769 -0.00872 -0.00169 0.03394 0.00844 0.00041 0.00029 0.00024 0.00000 0.00286 0.00283 0.00307 0.00241 0.00228 0.00228 0.00121 H11J 0.67235 0.30236 0.24815 1.00000 0.04073 0.00000 0.00000 H11K 0.78543 0.28545 0.21308 1.00000 0.04073 0.00000 0.00000 C115 0.69610 0.18713 0.23051 1.00000 0.05040 0.03314 0.03249 -0.00037 -0.00616 -0.00064 0.03892 0.00873 0.00047 0.00030 0.00023 0.00000 0.00343 0.00298 0.00290 0.00245 0.00246 0.00264 0.00129 H11L 0.64268 0.17046 0.26186 1.00000 0.04670 0.00000 0.00000 H11M 0.76031 0.15082 0.23251 1.00000 0.04670 0.00000 0.00000 C116 0.63845 0.18327 0.16566 1.00000 0.05177 0.04771 0.02604 -0.00314 -0.00040 0.00735 0.04191 0.00948 0.00046 0.00033 0.00022 0.00000 0.00351 0.00350 0.00276 0.00256 0.00243 0.00286 0.00137 H11N 0.57491 0.21922 0.16342 1.00000 0.06286 0.00000 0.00000 H11O 0.61141 0.13052 0.15758 1.00000 0.06286 0.00000 0.00000 H11P 0.69198 0.19758 0.13429 1.00000 0.06286 0.00000 0.00000 N101 0.85032 0.34752 0.32716 1.00000 0.02280 0.01995 0.03122 0.00300 0.00452 0.00392 0.02456 0.00676 0.00030 0.00021 0.00018 0.00000 0.00214 0.00204 0.00226 0.00172 0.00169 0.00165 0.00088 Cl21 0.19879 0.49824 0.32616 1.00000 0.07845 0.05522 0.04213 0.01672 -0.01330 -0.01103 0.05908 0.00279 0.00015 0.00009 0.00007 0.00000 0.00117 0.00097 0.00085 0.00074 0.00077 0.00085 0.00045 Cl22 0.37322 0.48488 0.42373 1.00000 0.05265 0.06427 0.05790 0.00668 -0.00791 -0.00575 0.05859 0.00285 0.00013 0.00010 0.00008 0.00000 0.00096 0.00106 0.00099 0.00083 0.00075 0.00082 0.00044 Cl23 0.14229 0.50265 0.45503 1.00000 0.06878 0.06626 0.05798 -0.01895 0.01204 0.00068 0.06406 0.00302 0.00015 0.00010 0.00008 0.00000 0.00113 0.00111 0.00102 0.00087 0.00082 0.00090 0.00048 C201 0.23409 0.46286 0.40118 1.00000 0.05213 0.02696 0.03825 0.00064 -0.00183 0.00101 0.03923 0.00942 0.00046 0.00030 0.00024 0.00000 0.00360 0.00283 0.00315 0.00240 0.00259 0.00254 0.00132 D201 0.22494 0.40535 0.40093 1.00000 0.04708 0.00000 0.00000 Final Structure Factor Calculation for 2007src0806 in P2(1)/c Total number of l.s. parameters = 488 Maximum vector length = 511 Memory required = 6794 / 26061 wR2 = 0.1617 before cycle 21 for 8350 data and 0 / 488 parameters GooF = S = 1.148; Restrained GooF = 1.148 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0000 * P )^2 + 14.04 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0815 for 5304 Fo > 4sig(Fo) and 0.1440 for all 8350 data wR2 = 0.1617, GooF = S = 1.148, Restrained GooF = 1.148 for all data Occupancy sum of asymmetric unit = 53.00 for non-hydrogen and 68.00 for hydrogen atoms Principal mean square atomic displacements U 0.0270 0.0253 0.0210 C1 0.0310 0.0250 0.0180 C2 0.0380 0.0295 0.0202 C3 0.0414 0.0358 0.0229 C4 0.0364 0.0262 0.0231 C5 0.0672 0.0418 0.0183 C6 0.1162 0.0266 0.0224 C7 0.1171 0.0319 0.0182 C8 0.0786 0.0372 0.0187 C9 0.0510 0.0310 0.0210 C10 0.0315 0.0265 0.0188 C11 0.0329 0.0224 0.0157 C12 0.0366 0.0235 0.0151 C13 0.0399 0.0251 0.0168 C14 0.0527 0.0246 0.0131 C15 0.0558 0.0234 0.0172 C16 0.0391 0.0265 0.0122 C17 0.0314 0.0267 0.0259 C18 0.0645 0.0381 0.0232 C19 0.0470 0.0315 0.0214 C20 0.0327 0.0204 0.0170 C21 0.0379 0.0271 0.0185 C22 0.0388 0.0309 0.0205 C23 0.0486 0.0215 0.0187 C24 0.0475 0.0223 0.0127 C25 0.0341 0.0250 0.0162 C26 0.0470 0.0294 0.0281 C27 0.0597 0.0301 0.0262 C28 0.0370 0.0344 0.0169 C29 0.0405 0.0291 0.0243 N1 0.0278 0.0219 0.0206 B1 0.0393 0.0232 0.0220 Fe1 0.0367 0.0274 0.0183 C101 0.0434 0.0307 0.0246 C102 0.0619 0.0303 0.0250 C103 0.1011 0.0482 0.0256 C104 0.0345 0.0311 0.0172 C105 0.0355 0.0266 0.0182 C106 0.0408 0.0324 0.0241 C107 0.0415 0.0328 0.0262 C108 0.0297 0.0251 0.0224 C109 0.0370 0.0288 0.0241 C110 0.0506 0.0354 0.0243 C111 0.0684 0.0404 0.0269 C112 0.0380 0.0224 0.0183 C113 0.0502 0.0290 0.0227 C114 0.0539 0.0332 0.0297 C115 0.0579 0.0422 0.0256 C116 0.0335 0.0230 0.0172 N101 0.0931 0.0543 0.0299 Cl21 0.0745 0.0563 0.0450 Cl22 0.0832 0.0688 0.0402 Cl23 0.0533 0.0375 0.0269 C201 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.007 0.013 0.019 0.027 0.035 0.044 0.056 0.074 0.108 1.000 Number in group 919. 827. 779. 906. 808. 800. 805. 849. 827. 830. GooF 1.156 1.205 1.188 1.200 1.224 1.255 1.177 1.133 0.995 0.910 K 7.719 2.038 1.395 1.071 1.048 1.027 1.009 1.019 1.000 1.008 Resolution(A) 0.82 0.85 0.88 0.92 0.97 1.04 1.11 1.23 1.40 1.75 inf Number in group 859. 831. 836. 814. 840. 825. 837. 838. 832. 838. GooF 1.233 1.279 1.304 1.177 1.184 1.127 1.061 0.995 0.979 1.094 K 1.213 1.147 1.109 1.068 1.029 1.002 0.993 0.996 0.996 1.007 R1 0.338 0.300 0.269 0.206 0.187 0.143 0.107 0.081 0.052 0.037 Recommended weighting scheme: WGHT 0.0000 14.0251 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) -10 12 5 104.62 906.24 5.64 0.066 0.90 11 2 0 219.28 684.48 4.42 0.057 1.08 12 3 1 130.42 1061.94 4.28 0.072 0.98 10 13 8 434.54 20.63 3.93 0.010 0.83 5 18 4 598.00 13.66 3.79 0.008 0.88 8 14 0 251.38 702.65 3.64 0.058 0.95 2 9 11 190.40 0.49 3.40 0.002 1.32 3 4 14 -73.24 162.70 3.39 0.028 1.34 6 0 12 1017.67 58.17 3.35 0.017 1.30 6 7 20 428.98 46.09 3.31 0.015 0.87 4 15 9 323.36 20.91 3.31 0.010 0.97 2 0 2 606.16 211.31 3.30 0.032 5.11 -5 15 7 903.61 1516.60 3.23 0.086 0.99 7 3 17 328.31 37.48 3.21 0.013 0.98 -13 4 1 716.76 127.27 3.21 0.025 0.90 7 5 21 444.62 67.57 3.20 0.018 0.83 -7 8 18 1022.00 449.49 3.17 0.047 0.91 7 7 17 429.46 10.18 3.14 0.007 0.92 10 9 3 424.45 917.24 3.14 0.067 1.00 9 8 4 334.62 10.87 3.14 0.007 1.10 0 6 24 345.20 22.52 3.09 0.010 0.85 8 6 5 306.61 33.37 3.08 0.013 1.25 0 3 24 624.13 179.03 3.08 0.029 0.88 9 12 10 -24.75 397.46 3.06 0.044 0.88 1 5 21 583.14 220.22 3.06 0.033 0.97 0 5 24 269.81 0.14 3.04 0.001 0.86 -7 12 2 31.62 248.29 3.01 0.035 1.10 7 12 1 332.28 110.48 3.01 0.023 1.10 -8 9 2 2857.35 4047.97 3.00 0.140 1.17 2 18 7 375.59 5.19 2.99 0.005 0.90 4 17 7 -134.25 392.79 2.99 0.044 0.91 -9 7 15 140.55 433.27 2.98 0.046 0.92 -4 12 13 920.77 409.46 2.95 0.044 1.03 -6 4 21 138.78 402.50 2.95 0.044 0.90 -5 7 20 187.66 571.13 2.95 0.053 0.92 -13 0 6 -83.27 383.70 2.92 0.043 0.90 3 9 20 250.26 24.26 2.92 0.011 0.90 -11 4 11 806.52 352.12 2.91 0.041 0.94 12 4 12 526.89 130.74 2.91 0.025 0.84 6 13 15 701.17 259.75 2.90 0.035 0.86 -8 13 10 585.41 10.49 2.89 0.007 0.91 7 5 7 102.01 348.23 2.86 0.041 1.35 3 2 25 -57.99 236.23 2.86 0.034 0.83 -13 3 9 320.75 15.24 2.85 0.009 0.86 8 3 19 1268.19 727.60 2.85 0.059 0.87 9 9 12 362.84 67.36 2.85 0.018 0.92 -8 16 3 1592.47 962.85 2.85 0.068 0.87 5 8 9 212.71 27.32 2.83 0.011 1.31 -8 6 19 796.75 297.46 2.81 0.038 0.88 8 14 7 398.80 53.07 2.81 0.016 0.90 Bond lengths and angles C1 - Distance Angles C2 1.4304 (0.0061) C5 1.4328 (0.0063) 104.19 (0.39) B1 1.6457 (0.0069) 127.30 (0.40) 128.48 (0.40) Fe1 2.1109 (0.0046) 66.91 (0.25) 67.30 (0.26) 130.74 (0.31) C1 - C2 C5 B1 C2 - Distance Angles C3 1.4253 (0.0062) C1 1.4304 (0.0061) 110.60 (0.42) Fe1 2.0332 (0.0043) 69.61 (0.25) 72.76 (0.26) H2 0.9500 124.70 124.70 124.50 C2 - C3 C1 Fe1 C3 - Distance Angles C4 1.4093 (0.0068) C2 1.4253 (0.0062) 106.96 (0.41) Fe1 2.0360 (0.0044) 69.78 (0.27) 69.39 (0.25) H3 0.9500 126.52 126.52 125.88 C3 - C4 C2 Fe1 C4 - Distance Angles C3 1.4093 (0.0068) C5 1.4171 (0.0065) 107.84 (0.44) Fe1 2.0367 (0.0051) 69.73 (0.28) 69.92 (0.28) H4 0.9500 126.08 126.08 125.85 C4 - C3 C5 Fe1 C5 - Distance Angles C4 1.4171 (0.0065) C1 1.4328 (0.0063) 110.36 (0.43) Fe1 2.0432 (0.0047) 69.43 (0.28) 72.39 (0.27) H5 0.9500 124.82 124.82 124.94 C5 - C4 C1 Fe1 C6 - Distance Angles C10 1.4099 (0.0073) C7 1.4271 (0.0079) 107.40 (0.54) Fe1 2.0329 (0.0053) 69.98 (0.30) 69.71 (0.33) H6 0.9500 126.30 126.30 125.59 C6 - C10 C7 Fe1 C7 - Distance Angles C8 1.4082 (0.0091) C6 1.4271 (0.0079) 107.59 (0.51) Fe1 2.0389 (0.0056) 69.67 (0.35) 69.26 (0.30) H7 0.9500 126.20 126.20 126.44 C7 - C8 C6 Fe1 C8 - Distance Angles C9 1.3982 (0.0078) C7 1.4082 (0.0091) 108.52 (0.54) Fe1 2.0359 (0.0053) 70.10 (0.31) 69.90 (0.32) H8 0.9500 125.74 125.74 125.84 C8 - C9 C7 Fe1 C9 - Distance Angles C8 1.3982 (0.0079) C10 1.4088 (0.0071) 108.24 (0.56) Fe1 2.0402 (0.0049) 69.77 (0.30) 69.76 (0.28) H9 0.9500 125.88 125.88 126.16 C9 - C8 C10 Fe1 C10 - Distance Angles C9 1.4088 (0.0071) C6 1.4099 (0.0073) 108.25 (0.49) Fe1 2.0392 (0.0045) 69.84 (0.27) 69.50 (0.28) H10 0.9500 125.88 125.88 126.36 C10 - C9 C6 Fe1 C11 - Distance Angles N1 1.1442 (0.0058) B1 1.6268 (0.0070) 169.77 (0.49) C11 - N1 C12 - Distance Angles C13 1.4237 (0.0062) C17 1.4325 (0.0062) 114.67 (0.41) B1 1.6728 (0.0068) 127.84 (0.40) 117.48 (0.39) C12 - C13 C17 C13 - Distance Angles C14 1.3980 (0.0063) C12 1.4237 (0.0063) 121.83 (0.43) C18 1.5214 (0.0062) 115.62 (0.42) 122.52 (0.41) C13 - C14 C12 C14 - Distance Angles C15 1.3849 (0.0066) C13 1.3980 (0.0063) 122.41 (0.46) H14 0.9500 118.80 118.80 C14 - C15 C13 C15 - Distance Angles C16 1.3821 (0.0069) C14 1.3849 (0.0066) 116.24 (0.45) C19 1.5061 (0.0067) 121.56 (0.46) 122.17 (0.48) C15 - C16 C14 C16 - Distance Angles C15 1.3821 (0.0069) C17 1.3858 (0.0066) 123.53 (0.46) H16 0.9500 118.24 118.24 C16 - C15 C17 C17 - Distance Angles C16 1.3858 (0.0066) C12 1.4325 (0.0062) 121.16 (0.44) C20 1.5191 (0.0064) 116.48 (0.43) 122.35 (0.42) C17 - C16 C12 C18 - Distance Angles C13 1.5214 (0.0062) H18A 0.9800 109.47 H18B 0.9800 109.47 109.47 H18C 0.9800 109.47 109.47 109.47 C18 - C13 H18A H18B C19 - Distance Angles C15 1.5061 (0.0067) H19A 0.9800 109.47 H19B 0.9800 109.47 109.47 H19C 0.9800 109.47 109.47 109.47 C19 - C15 H19A H19B C20 - Distance Angles C17 1.5191 (0.0064) H20A 0.9800 109.47 H20B 0.9800 109.47 109.47 H20C 0.9800 109.47 109.47 109.47 C20 - C17 H20A H20B C21 - Distance Angles C22 1.4182 (0.0064) C26 1.4226 (0.0064) 115.34 (0.41) B1 1.6477 (0.0067) 125.74 (0.40) 118.81 (0.39) C21 - C22 C26 C22 - Distance Angles C23 1.3930 (0.0065) C21 1.4182 (0.0064) 121.21 (0.44) C27 1.5137 (0.0066) 116.18 (0.43) 122.60 (0.42) C22 - C23 C21 C23 - Distance Angles C24 1.3858 (0.0068) C22 1.3930 (0.0065) 122.96 (0.46) H23 0.9500 118.52 118.52 C23 - C24 C22 C24 - Distance Angles C23 1.3858 (0.0068) C25 1.3871 (0.0067) 115.95 (0.44) C28 1.5175 (0.0065) 121.74 (0.47) 122.31 (0.45) C24 - C23 C25 C25 - Distance Angles C24 1.3871 (0.0067) C26 1.3882 (0.0063) 123.08 (0.45) H25 0.9500 118.46 118.46 C25 - C24 C26 C26 - Distance Angles C25 1.3882 (0.0063) C21 1.4226 (0.0064) 121.18 (0.43) C29 1.5201 (0.0062) 116.35 (0.42) 122.47 (0.41) C26 - C25 C21 C27 - Distance Angles C22 1.5137 (0.0066) H27A 0.9800 109.47 H27B 0.9800 109.47 109.47 H27C 0.9800 109.47 109.47 109.47 C27 - C22 H27A H27B C28 - Distance Angles C24 1.5175 (0.0065) H28A 0.9800 109.47 H28B 0.9800 109.47 109.47 H28C 0.9800 109.47 109.47 109.47 C28 - C24 H28A H28B C29 - Distance Angles C26 1.5201 (0.0062) H29A 0.9800 109.47 H29B 0.9800 109.47 109.47 H29C 0.9800 109.47 109.47 109.47 C29 - C26 H29A H29B N1 - Distance Angles C11 1.1442 (0.0058) N1 - B1 - Distance Angles C11 1.6268 (0.0070) C1 1.6457 (0.0069) 102.06 (0.37) C21 1.6477 (0.0067) 117.96 (0.38) 107.07 (0.37) C12 1.6728 (0.0068) 100.75 (0.36) 117.63 (0.37) 111.47 (0.37) B1 - C11 C1 C21 Fe1 - Distance Angles C6 2.0329 (0.0054) C2 2.0332 (0.0043) 112.84 (0.21) C8 2.0359 (0.0054) 68.43 (0.26) 141.14 (0.22) C3 2.0360 (0.0044) 139.03 (0.21) 41.01 (0.18) 111.07 (0.21) C4 2.0367 (0.0051) 177.92 (0.22) 68.07 (0.20) 109.65 (0.25) 40.49 (0.19) C7 2.0389 (0.0057) 41.03 (0.23) 113.65 (0.23) 40.43 (0.26) 110.80 (0.21) 136.96 (0.23) C10 2.0392 (0.0045) 40.51 (0.21) 139.72 (0.19) 67.85 (0.22) 178.87 (0.22) 139.91 (0.21) 68.20 (0.22) C9 2.0402 (0.0049) 68.21 (0.24) 178.45 (0.23) 40.12 (0.22) 138.91 (0.21) 110.92 (0.23) 67.89 (0.25) 40.40 (0.20) C5 2.0432 (0.0048) 141.34 (0.22) 67.31 (0.19) 137.26 (0.26) 68.11 (0.20) 40.65 (0.18) 177.28 (0.25) 112.86 (0.21) C1 2.1109 (0.0046) 113.29 (0.21) 40.33 (0.17) 177.53 (0.26) 68.94 (0.18) 68.66 (0.18) 142.01 (0.25) 112.16 (0.19) Fe1 - C6 C2 C8 C3 C4 C7 C10 C101 - Distance Angles C102 1.5148 (0.0064) N101 1.5197 (0.0054) 116.51 (0.39) H10A 0.9900 108.16 108.16 H10B 0.9900 108.16 108.16 107.33 C101 - C102 N101 H10A C102 - Distance Angles C101 1.5148 (0.0064) C103 1.5207 (0.0066) 109.51 (0.42) H10C 0.9900 109.77 109.77 H10D 0.9900 109.77 109.77 108.23 C102 - C101 C103 H10C C103 - Distance Angles C102 1.5207 (0.0066) C104 1.5227 (0.0076) 112.42 (0.48) H10E 0.9900 109.12 109.12 H10F 0.9900 109.12 109.12 107.85 C103 - C102 C104 H10E C104 - Distance Angles C103 1.5227 (0.0075) H10G 0.9800 109.47 H10H 0.9800 109.47 109.47 H10I 0.9800 109.47 109.47 109.47 C104 - C103 H10G H10H C105 - Distance Angles C106 1.5204 (0.0062) N101 1.5240 (0.0055) 115.22 (0.36) H10J 0.9900 108.47 108.47 H10K 0.9900 108.47 108.47 107.49 C105 - C106 N101 H10J C106 - Distance Angles C107 1.5079 (0.0062) C105 1.5204 (0.0062) 111.88 (0.38) H10L 0.9900 109.24 109.24 H10M 0.9900 109.24 109.24 107.92 C106 - C107 C105 H10L C107 - Distance Angles C106 1.5079 (0.0062) C108 1.5144 (0.0065) 112.07 (0.40) H10N 0.9900 109.19 109.19 H10O 0.9900 109.19 109.19 107.90 C107 - C106 C108 H10N C108 - Distance Angles C107 1.5144 (0.0064) H10P 0.9800 109.47 H10Q 0.9800 109.47 109.47 H10R 0.9800 109.47 109.47 109.47 C108 - C107 H10P H10Q C109 - Distance Angles C110 1.5201 (0.0060) N101 1.5227 (0.0057) 115.20 (0.37) H10S 0.9900 108.47 108.47 H10T 0.9900 108.47 108.47 107.50 C109 - C110 N101 H10S C110 - Distance Angles C111 1.5183 (0.0066) C109 1.5201 (0.0060) 109.07 (0.38) H11A 0.9900 109.87 109.87 H11B 0.9900 109.87 109.87 108.29 C110 - C111 C109 H11A C111 - Distance Angles C110 1.5183 (0.0066) C112 1.5247 (0.0066) 112.28 (0.42) H11C 0.9900 109.15 109.15 H11D 0.9900 109.15 109.15 107.87 C111 - C110 C112 H11C C112 - Distance Angles C111 1.5247 (0.0066) H11E 0.9800 109.47 H11F 0.9800 109.47 109.47 H11G 0.9800 109.47 109.47 109.47 C112 - C111 H11E H11F C113 - Distance Angles N101 1.5205 (0.0056) C114 1.5233 (0.0065) 114.55 (0.37) H11H 0.9900 108.62 108.62 H11I 0.9900 108.62 108.62 107.58 C113 - N101 C114 H11H C114 - Distance Angles C115 1.4970 (0.0068) C113 1.5233 (0.0065) 111.63 (0.40) H11J 0.9900 109.29 109.29 H11K 0.9900 109.29 109.29 107.95 C114 - C115 C113 H11J C115 - Distance Angles C114 1.4970 (0.0068) C116 1.5248 (0.0067) 112.15 (0.44) H11L 0.9900 109.18 109.18 H11M 0.9900 109.18 109.18 107.89 C115 - C114 C116 H11L C116 - Distance Angles C115 1.5248 (0.0067) H11N 0.9800 109.47 H11O 0.9800 109.47 109.47 H11P 0.9800 109.47 109.47 109.47 C116 - C115 H11N H11O N101 - Distance Angles C101 1.5197 (0.0054) C113 1.5205 (0.0056) 108.81 (0.34) C109 1.5227 (0.0057) 111.51 (0.34) 108.64 (0.34) C105 1.5240 (0.0055) 109.01 (0.33) 110.66 (0.35) 108.22 (0.34) N101 - C101 C113 C109 Cl21 - Distance Angles C201 1.7545 (0.0053) Cl21 - Cl22 - Distance Angles C201 1.7503 (0.0057) Cl22 - Cl23 - Distance Angles C201 1.7665 (0.0054) Cl23 - C201 - Distance Angles Cl22 1.7503 (0.0056) Cl21 1.7545 (0.0053) 111.29 (0.30) Cl23 1.7665 (0.0054) 110.10 (0.29) 109.46 (0.30) D201 1.0000 108.65 108.65 108.65 C201 - Cl22 Cl21 Cl23 FMAP and GRID set by program FMAP 2 3 24 GRID -1.190 -2 -2 1.190 2 2 R1 = 0.1409 for 8350 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.35 at 0.2892 0.5475 0.0933 [ 0.69 A from H19A ] Deepest hole -0.36 at 0.5974 0.0241 0.0742 [ 0.76 A from CL22 ] Mean = 0.00, Rms deviation from mean = 0.09 e/A^3, Highest memory used = 6408 / 31926 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 -0.2892 0.0475 0.4067 1.00000 0.05 0.35 0.69 H19A 1.03 C19 1.19 H19C 1.87 H19B Q2 1 0.4974 -0.1403 0.2369 1.00000 0.05 0.34 0.91 H28A 1.00 H28B 1.08 C28 1.89 H28C Q3 1 0.7393 0.6176 0.3356 1.00000 0.05 0.33 0.81 H10I 1.62 C104 2.06 H10C 2.19 C103 Q4 1 0.4528 0.2445 0.4544 1.00000 0.05 0.31 1.01 FE1 1.27 C6 1.58 C7 1.76 H6 Q5 1 1.1138 0.3545 0.4625 1.00000 0.05 0.31 1.61 H11C 1.72 H11D 2.01 C111 2.11 D201 Q6 1 0.2092 0.3403 0.3786 1.00000 0.05 0.31 0.92 N1 1.23 D201 1.96 C11 2.19 C201 Q7 1 0.5662 -0.1004 0.2906 1.00000 0.05 0.30 0.80 C28 0.82 H28B 0.97 H28C 1.73 H28A Q8 1 0.8562 0.2221 0.2623 1.00000 0.05 0.30 0.97 H11I 1.44 C113 1.64 C114 1.72 H11K Q9 1 0.0876 0.5326 0.4140 1.00000 0.05 0.30 1.19 CL23 2.15 C201 2.43 CL21 2.75 H11E Q10 1 0.4984 0.0581 0.1633 1.00000 0.05 0.30 1.62 H23 1.62 H10F 1.85 H11O 2.39 C23 Shortest distances between peaks (including symmetry equivalents) 2 7 1.55 5 6 2.19 Time profile in seconds ----------------------- 0.11: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.00: Generate connectivity array 0.02: 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 0.02: Analyse other restraints etc. 6.55: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.02: OSF, H-atoms from difference map 0.06: Set up l.s. refinement 0.00: Generate idealized H-atoms 26.05: Structure factors and derivatives 62.50: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.20: Apply other restraints 6.45: Solve l.s. equations 0.00: Generate HTAB table 0.16: Other dependent quantities, CIF, tables 0.38: Analysis of variance 0.06: Merge reflections for Fourier and .fcf 0.14: Fourier summations 0.09: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007src0806 finished at 17:10:47 Total CPU time: 102.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++