+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2008sjc0017 started at 18:35:01 on 03-Jul-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008sjc0017 in P1 New: P-1 CELL 0.71073 9.9136 12.5634 12.8377 109.770 111.154 101.671 ZERR 2.00 0.0003 0.0003 0.0003 0.001 0.001 0.001 LATT 1 SFAC C H CL N O PT S UNIT 52 40 4 12 2 2 2 V = 1303.93 F(000) = 708.0 Mu = 5.70 mm-1 Cell Wt = 1461.06 Rho = 1.861 MERG 2 OMIT -3.00 55.00 OMIT 0 -3 1 OMIT -1 2 0 OMIT 0 1 1 OMIT 0 1 2 OMIT 1 1 0 OMIT 0 3 0 OMIT -3 2 1 FMAP 2 PLAN 30 SIZE 0.05 0.05 0.14 ACTA BOND $H WGHT 0.03200 2.83760 L.S. 5 TEMP -153.00 FVAR 0.51235 PT1 6 0.581826 0.361322 0.581735 11.00000 0.01552 0.01333 = 0.01651 0.00752 0.00806 0.00437 CL1 3 0.468854 0.322935 0.374894 11.00000 0.02203 0.01967 = 0.01841 0.01006 0.00886 0.00488 CL2 3 0.827532 0.423048 0.599766 11.00000 0.01776 0.02578 = 0.02452 0.01421 0.01178 0.00833 N1 4 0.674232 0.396285 0.763012 11.00000 0.01745 0.01392 = 0.01749 0.00719 0.00851 0.00478 N2 4 0.732737 0.359406 0.928478 11.00000 0.02504 0.02044 = 0.02022 0.01066 0.01167 0.00942 N3 4 0.316324 0.026705 0.551517 11.00000 0.02626 0.01621 = 0.02210 0.00641 0.01273 0.00745 N4 4 0.369098 0.312202 0.572916 11.00000 0.01766 0.01411 = 0.01405 0.00627 0.00726 0.00422 N5 4 0.250744 0.134743 0.777808 11.00000 0.02306 0.02895 = 0.03083 0.01942 0.01633 0.00934 N6 4 -0.002328 0.062876 0.639520 11.00000 0.02297 0.01937 = 0.02691 0.01001 0.01601 0.00541 C1 1 0.653440 0.312832 0.803041 11.00000 0.01841 0.01576 = 0.02072 0.01070 0.01048 0.00735 C2 1 0.771654 0.506314 0.869437 11.00000 0.01551 0.01959 = 0.01686 0.00581 0.00625 0.00526 C3 1 0.809406 0.482835 0.973630 11.00000 0.02177 0.01912 = 0.02022 0.00696 0.01053 0.00601 C4 1 0.905516 0.574147 1.095133 11.00000 0.02741 0.02635 = 0.01483 0.00568 0.00875 0.00744 AFIX 43 H4 2 0.930599 0.557589 1.165298 11.00000 -1.20000 AFIX 0 C5 1 0.962445 0.690028 1.108268 11.00000 0.02891 0.02338 = 0.02162 0.00205 0.01120 0.00441 AFIX 43 H5 2 1.029270 0.754973 1.189744 11.00000 -1.20000 AFIX 0 C6 1 0.924380 0.715166 1.004121 11.00000 0.02705 0.01836 = 0.02973 0.00795 0.01574 0.00580 AFIX 43 H6 2 0.964250 0.796669 1.017500 11.00000 -1.20000 AFIX 0 C7 1 0.830126 0.623509 0.882829 11.00000 0.02412 0.01834 = 0.02679 0.01149 0.01289 0.00500 AFIX 43 H7 2 0.806634 0.639751 0.812528 11.00000 -1.20000 AFIX 0 C8 1 0.557016 0.182667 0.721477 11.00000 0.02174 0.01770 = 0.01976 0.00842 0.01259 0.00544 C9 1 0.614663 0.095285 0.742895 11.00000 0.02698 0.02148 = 0.03020 0.01553 0.01551 0.01026 AFIX 43 H9 2 0.715705 0.118641 0.808366 11.00000 -1.20000 AFIX 0 C10 1 0.519964 -0.026920 0.665660 11.00000 0.03112 0.01803 = 0.04242 0.01555 0.01988 0.01246 AFIX 43 H10 2 0.554381 -0.088763 0.678747 11.00000 -1.20000 AFIX 0 C11 1 0.376947 -0.056713 0.570840 11.00000 0.03223 0.01121 = 0.03601 0.00907 0.01953 0.00657 AFIX 43 H11 2 0.316503 -0.140405 0.515317 11.00000 -1.20000 AFIX 0 C12 1 0.406095 0.144651 0.627149 11.00000 0.02090 0.01677 = 0.02181 0.00994 0.01508 0.00658 C13 1 0.320864 0.228496 0.609300 11.00000 0.01760 0.01409 = 0.01753 0.00497 0.00785 0.00277 C14 1 0.183841 0.212527 0.621364 11.00000 0.02126 0.01567 = 0.02064 0.00639 0.01028 0.00346 C15 1 0.091815 0.275677 0.585106 11.00000 0.01718 0.02626 = 0.02349 0.00813 0.01042 0.00654 AFIX 43 H15 2 -0.002836 0.264300 0.590283 11.00000 -1.20000 AFIX 0 C16 1 0.138477 0.355942 0.541015 11.00000 0.02054 0.02530 = 0.02746 0.01254 0.00994 0.01032 AFIX 43 H16 2 0.074349 0.397374 0.512681 11.00000 -1.20000 AFIX 0 C17 1 0.279626 0.374342 0.539150 11.00000 0.01950 0.01829 = 0.02405 0.01175 0.00910 0.00513 AFIX 43 H17 2 0.314495 0.432300 0.513398 11.00000 -1.20000 AFIX 0 C18 1 0.146887 0.135888 0.680477 11.00000 0.02203 0.01798 = 0.02668 0.00868 0.01700 0.00775 C19 1 0.165146 0.055976 0.805319 11.00000 0.02853 0.02094 = 0.03004 0.01315 0.01608 0.00674 C20 1 0.215593 0.021914 0.901625 11.00000 0.03222 0.04302 = 0.04229 0.02749 0.01698 0.01179 AFIX 43 H20 2 0.322490 0.052438 0.960457 11.00000 -1.20000 AFIX 0 C21 1 0.102427 -0.058687 0.907634 11.00000 0.04227 0.04816 = 0.04387 0.03423 0.02323 0.01673 AFIX 43 H21 2 0.132907 -0.084384 0.971263 11.00000 -1.20000 AFIX 0 C22 1 -0.054329 -0.102181 0.822153 11.00000 0.03987 0.02885 = 0.04123 0.01892 0.02477 0.00913 AFIX 43 H22 2 -0.128409 -0.155846 0.829963 11.00000 -1.20000 AFIX 0 C23 1 -0.105512 -0.069839 0.726477 11.00000 0.02804 0.02421 = 0.03207 0.01157 0.01689 0.00792 AFIX 43 H23 2 -0.212436 -0.101110 0.667458 11.00000 -1.20000 AFIX 0 C24 1 0.007795 0.011233 0.720704 11.00000 0.02810 0.01841 = 0.02716 0.00838 0.01723 0.00731 S1 7 0.625899 0.231617 0.124445 11.00000 0.04218 0.04733 = 0.03142 0.02251 0.01132 0.00119 O1 5 0.691549 0.217601 0.034878 11.00000 0.08250 0.04196 = 0.03639 0.02627 0.03284 0.02783 C25 1 0.550144 0.350828 0.125817 11.00000 0.05093 0.08056 = 0.05297 0.03736 0.03239 0.02933 AFIX 137 H25A 2 0.470167 0.327198 0.041275 11.00000 -1.50000 H25B 2 0.634773 0.426258 0.153961 11.00000 -1.50000 H25C 2 0.504338 0.363791 0.182959 11.00000 -1.50000 AFIX 0 C26 1 0.789539 0.307984 0.275888 11.00000 0.03774 0.07791 = 0.03189 0.01457 0.00884 0.00832 AFIX 137 H26A 2 0.839079 0.251036 0.291357 11.00000 -1.50000 H26B 2 0.755334 0.338860 0.338980 11.00000 -1.50000 H26C 2 0.864360 0.376128 0.280761 11.00000 -1.50000 AFIX 0 H6N 2 -0.096900 0.038300 0.566700 11.00000 0.05000 H2N 2 0.724300 0.307000 0.975900 11.00000 0.05000 HKLF 4 Covalent radii and connectivity table for 2008sjc0017 in P1 New: P-1 C 0.770 H 0.320 CL 0.990 N 0.700 O 0.660 PT 1.370 S 1.030 Pt1 - N1 N4 Cl2 Cl1 Cl1 - Pt1 Cl2 - Pt1 N1 - C1 C2 Pt1 N2 - C1 C3 N3 - C12 C11 N4 - C17 C13 Pt1 N5 - C18 C19 N6 - C18 C24 C1 - N1 N2 C8 C2 - N1 C7 C3 C3 - N2 C4 C2 C4 - C5 C3 C5 - C4 C6 C6 - C7 C5 C7 - C6 C2 C8 - C12 C9 C1 C9 - C10 C8 C10 - C11 C9 C11 - N3 C10 C12 - N3 C8 C13 C13 - N4 C14 C12 C14 - C15 C13 C18 C15 - C14 C16 C16 - C17 C15 C17 - N4 C16 C18 - N5 N6 C14 C19 - N5 C24 C20 C20 - C21 C19 C21 - C22 C20 C22 - C23 C21 C23 - C22 C24 C24 - N6 C19 C23 S1 - O1 C26 C25 O1 - S1 C25 - S1 C26 - S1 27985 Reflections read, of which 21 rejected -12 =< h =< 12, -16 =< k =< 15, -16 =< l =< 16, Max. 2-theta = 55.00 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 1 -8 7 22.25 2.85 4 14.96 1 Inconsistent equivalents 5957 Unique reflections, of which 0 suppressed R(int) = 0.0321 R(sigma) = 0.0309 Friedel opposites merged Maximum memory for data reduction = 3013 / 60311 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 52.00 52.00 H 40.00 44.00 CL 4.00 4.00 N 12.00 12.00 O 2.00 2.00 PT 2.00 2.00 S 2.00 2.00 Least-squares cycle 1 Maximum vector length = 511 Memory required = 3912 / 437657 wR2 = 0.0659 before cycle 1 for 5957 data and 344 / 344 parameters GooF = S = 1.076; Restrained GooF = 1.076 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0320 * P )^2 + 2.84 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.51007 0.00049 -4.706 OSF 5 0.01525 0.00008 -3.472 U11 Pt1 6 0.01302 0.00008 -4.082 U22 Pt1 7 0.01623 0.00008 -3.656 U33 Pt1 Mean shift/esd = 0.362 Maximum = -4.706 for OSF Max. shift = 0.091 A for H2N Max. dU = 0.006 for H2N Least-squares cycle 2 Maximum vector length = 511 Memory required = 3912 / 437657 wR2 = 0.0653 before cycle 2 for 5957 data and 344 / 344 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0320 * P )^2 + 2.84 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.50927 0.00048 -1.666 OSF Mean shift/esd = 0.130 Maximum = -1.666 for OSF Max. shift = 0.044 A for H2N Max. dU =-0.004 for H6N Least-squares cycle 3 Maximum vector length = 511 Memory required = 3912 / 437657 wR2 = 0.0652 before cycle 3 for 5957 data and 344 / 344 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0320 * P )^2 + 2.84 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.50926 0.00048 -0.004 OSF Mean shift/esd = 0.011 Maximum = -0.326 for U11 H6N Max. shift = 0.016 A for H2N Max. dU =-0.005 for H6N Least-squares cycle 4 Maximum vector length = 511 Memory required = 3912 / 437657 wR2 = 0.0653 before cycle 4 for 5957 data and 344 / 344 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0320 * P )^2 + 2.84 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.50927 0.00048 0.002 OSF Mean shift/esd = 0.005 Maximum = 0.122 for x H6N Max. shift = 0.007 A for H6N Max. dU =-0.002 for H6N Least-squares cycle 5 Maximum vector length = 511 Memory required = 3912 / 437657 wR2 = 0.0653 before cycle 5 for 5957 data and 344 / 344 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0320 * P )^2 + 2.84 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.50926 0.00048 -0.003 OSF Mean shift/esd = 0.002 Maximum = 0.052 for x H6N Max. shift = 0.003 A for H6N Max. dU =-0.001 for H6N Largest correlation matrix elements 0.656 U23 C21 / U22 C21 0.619 U23 O1 / U22 O1 0.611 U13 C24 / U11 C24 0.638 U23 C21 / U33 C21 0.619 U23 C20 / U22 C20 0.606 U13 O1 / U33 O1 0.635 U13 Pt1 / U11 Pt1 0.616 U22 Pt1 / OSF 0.606 U23 O1 / U33 O1 0.633 U13 C25 / U11 C25 0.614 U13 C18 / U11 C18 0.606 U23 Pt1 / U33 Pt1 0.632 U13 Pt1 / U33 Pt1 0.613 U11 Pt1 / OSF 0.602 U13 C18 / U33 C18 0.626 U13 C25 / U33 C25 0.613 U13 C12 / U11 C12 0.601 U23 C20 / U33 C20 0.624 U23 Pt1 / U22 Pt1 0.612 U13 C22 / U11 C22 0.601 U13 C24 / U33 C24 0.623 U13 O1 / U11 O1 0.612 U33 Pt1 / OSF 0.601 U13 C22 / U33 C22 Idealized hydrogen atom generation before cycle 6 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H4 0.9307 0.5576 1.1652 43 0.950 0.000 C4 C5 C3 H5 1.0291 0.7551 1.1898 43 0.950 0.000 C5 C4 C6 H6 0.9644 0.7965 1.0174 43 0.950 0.000 C6 C7 C5 H7 0.8067 0.6397 0.8126 43 0.950 0.000 C7 C6 C2 H9 0.7152 0.1184 0.8084 43 0.950 0.000 C9 C10 C8 H10 0.5545 -0.0887 0.6790 43 0.950 0.000 C10 C11 C9 H11 0.3162 -0.1403 0.5149 43 0.950 0.000 C11 N3 C10 H15 -0.0030 0.2645 0.5904 43 0.950 0.000 C15 C14 C16 H16 0.0744 0.3972 0.5127 43 0.950 0.000 C16 C17 C15 H17 0.3138 0.4321 0.5131 43 0.950 0.000 C17 N4 C16 H20 0.3221 0.0516 0.9602 43 0.950 0.000 C20 C21 C19 H21 0.1333 -0.0838 0.9712 43 0.950 0.000 C21 C22 C20 H22 -0.1283 -0.1555 0.8301 43 0.950 0.000 C22 C23 C21 H23 -0.2124 -0.1008 0.6676 43 0.950 0.000 C23 C22 C24 H25A 0.4680 0.3258 0.0416 137 0.980 0.000 C25 S1 H25A H25B 0.6340 0.4254 0.1514 137 0.980 0.000 C25 S1 H25A H25C 0.5069 0.3652 0.1846 137 0.980 0.000 C25 S1 H25A H26A 0.8439 0.2522 0.2874 137 0.980 0.000 C26 S1 H26A H26B 0.7532 0.3304 0.3390 137 0.980 0.000 C26 S1 H26A H26C 0.8589 0.3800 0.2837 137 0.980 0.000 C26 S1 H26A 2008sjc0017 in P1 New: P-1 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Pt1 0.58182 0.36132 0.58173 1.00000 0.01517 0.01292 0.01614 0.00736 0.00793 0.00424 0.01445 0.00030 0.00001 0.00001 0.00001 0.00000 0.00008 0.00007 0.00007 0.00005 0.00005 0.00005 0.00005 Cl1 0.46886 0.32296 0.37493 1.00000 0.02161 0.01926 0.01795 0.00992 0.00867 0.00473 0.01981 0.00219 0.00010 0.00007 0.00007 0.00000 0.00039 0.00038 0.00037 0.00031 0.00031 0.00031 0.00016 Cl2 0.82750 0.42304 0.59978 1.00000 0.01738 0.02548 0.02414 0.01406 0.01172 0.00829 0.02069 0.00232 0.00009 0.00008 0.00008 0.00000 0.00038 0.00041 0.00039 0.00034 0.00032 0.00031 0.00017 N1 0.67428 0.39629 0.76318 1.00000 0.01670 0.01312 0.01655 0.00660 0.00794 0.00411 0.01567 0.00743 0.00032 0.00025 0.00026 0.00000 0.00133 0.00127 0.00129 0.00107 0.00110 0.00104 0.00054 N2 0.73262 0.35954 0.92804 1.00000 0.02489 0.02005 0.01961 0.01110 0.01138 0.00899 0.02038 0.00834 0.00036 0.00028 0.00028 0.00000 0.00154 0.00145 0.00140 0.00121 0.00123 0.00120 0.00060 N3 0.31649 0.02648 0.55153 1.00000 0.02475 0.01537 0.02230 0.00642 0.01230 0.00643 0.02117 0.00800 0.00035 0.00026 0.00028 0.00000 0.00152 0.00137 0.00143 0.00116 0.00124 0.00116 0.00060 N4 0.36908 0.31211 0.57280 1.00000 0.01744 0.01332 0.01353 0.00575 0.00686 0.00437 0.01520 0.00734 0.00032 0.00025 0.00025 0.00000 0.00133 0.00127 0.00123 0.00104 0.00107 0.00105 0.00053 N5 0.25100 0.13496 0.77800 1.00000 0.02356 0.02704 0.03023 0.01818 0.01567 0.00902 0.02432 0.00884 0.00036 0.00029 0.00030 0.00000 0.00154 0.00160 0.00162 0.00136 0.00133 0.00126 0.00064 N6 -0.00164 0.06292 0.64009 1.00000 0.02031 0.02045 0.02463 0.00979 0.01296 0.00470 0.02158 0.00863 0.00037 0.00027 0.00030 0.00000 0.00150 0.00146 0.00152 0.00124 0.00130 0.00118 0.00061 C1 0.65337 0.31279 0.80299 1.00000 0.01816 0.01538 0.01986 0.01052 0.01043 0.00757 0.01623 0.00898 0.00038 0.00029 0.00031 0.00000 0.00155 0.00151 0.00154 0.00128 0.00130 0.00124 0.00062 C2 0.77154 0.50628 0.86933 1.00000 0.01567 0.01869 0.01658 0.00587 0.00641 0.00552 0.01814 0.00889 0.00038 0.00031 0.00031 0.00000 0.00154 0.00160 0.00151 0.00130 0.00127 0.00126 0.00065 C3 0.80928 0.48284 0.97371 1.00000 0.02072 0.01917 0.02026 0.00750 0.01029 0.00616 0.02044 0.00950 0.00041 0.00032 0.00032 0.00000 0.00163 0.00162 0.00161 0.00135 0.00137 0.00132 0.00068 C4 0.90548 0.57420 1.09502 1.00000 0.02723 0.02672 0.01515 0.00640 0.00932 0.00824 0.02446 0.00979 0.00043 0.00034 0.00033 0.00000 0.00186 0.00185 0.00156 0.00141 0.00142 0.00150 0.00075 H4 0.93071 0.55764 1.16518 1.00000 0.02936 0.00000 0.00000 C5 0.96244 0.69013 1.10832 1.00000 0.02775 0.02322 0.02147 0.00229 0.01057 0.00463 0.02770 0.01013 0.00045 0.00035 0.00035 0.00000 0.00193 0.00182 0.00173 0.00146 0.00152 0.00150 0.00080 H5 1.02911 0.75510 1.18981 1.00000 0.03324 0.00000 0.00000 C6 0.92443 0.71507 1.00409 1.00000 0.02647 0.01755 0.02842 0.00735 0.01464 0.00502 0.02501 0.01007 0.00044 0.00033 0.00035 0.00000 0.00185 0.00166 0.00185 0.00145 0.00155 0.00140 0.00075 H6 0.96440 0.79652 1.01736 1.00000 0.03001 0.00000 0.00000 C7 0.83016 0.62339 0.88290 1.00000 0.02366 0.01794 0.02533 0.01095 0.01218 0.00521 0.02212 0.00975 0.00042 0.00031 0.00035 0.00000 0.00175 0.00163 0.00173 0.00140 0.00146 0.00135 0.00070 H7 0.80672 0.63965 0.81262 1.00000 0.02654 0.00000 0.00000 C8 0.55709 0.18271 0.72148 1.00000 0.02083 0.01702 0.01974 0.00874 0.01237 0.00535 0.01837 0.00920 0.00040 0.00030 0.00031 0.00000 0.00164 0.00157 0.00156 0.00131 0.00135 0.00129 0.00065 C9 0.61422 0.09509 0.74277 1.00000 0.02546 0.02046 0.02886 0.01446 0.01446 0.00979 0.02305 0.01029 0.00044 0.00032 0.00035 0.00000 0.00182 0.00170 0.00183 0.00149 0.00153 0.00142 0.00072 H9 0.71515 0.11841 0.80837 1.00000 0.02766 0.00000 0.00000 C10 0.52005 -0.02684 0.66582 1.00000 0.03094 0.01801 0.04188 0.01596 0.01974 0.01263 0.02794 0.01102 0.00046 0.00033 0.00039 0.00000 0.00201 0.00172 0.00222 0.00163 0.00177 0.00151 0.00081 H10 0.55447 -0.08866 0.67895 1.00000 0.03353 0.00000 0.00000 C11 0.37663 -0.05659 0.57061 1.00000 0.03157 0.01071 0.03485 0.00841 0.01899 0.00645 0.02535 0.01036 0.00045 0.00031 0.00037 0.00000 0.00196 0.00152 0.00200 0.00144 0.00167 0.00138 0.00077 H11 0.31617 -0.14025 0.51495 1.00000 0.03042 0.00000 0.00000 C12 0.40627 0.14480 0.62730 1.00000 0.02039 0.01584 0.02145 0.00960 0.01472 0.00624 0.01727 0.00924 0.00039 0.00030 0.00031 0.00000 0.00161 0.00151 0.00157 0.00129 0.00135 0.00126 0.00063 C13 0.32092 0.22863 0.60923 1.00000 0.01704 0.01400 0.01707 0.00505 0.00758 0.00301 0.01724 0.00872 0.00038 0.00029 0.00030 0.00000 0.00154 0.00147 0.00148 0.00122 0.00126 0.00120 0.00063 C14 0.18392 0.21248 0.62122 1.00000 0.02054 0.01570 0.02000 0.00620 0.01005 0.00337 0.01970 0.00914 0.00040 0.00030 0.00032 0.00000 0.00164 0.00153 0.00159 0.00130 0.00134 0.00126 0.00067 C15 0.09159 0.27577 0.58508 1.00000 0.01724 0.02516 0.02279 0.00769 0.01029 0.00591 0.02272 0.00955 0.00041 0.00033 0.00033 0.00000 0.00163 0.00179 0.00169 0.00143 0.00138 0.00136 0.00072 H15 -0.00296 0.26454 0.59040 1.00000 0.02726 0.00000 0.00000 C16 0.13850 0.35578 0.54101 1.00000 0.02071 0.02356 0.02677 0.01189 0.00969 0.01008 0.02363 0.00989 0.00042 0.00033 0.00034 0.00000 0.00171 0.00177 0.00178 0.00148 0.00145 0.00140 0.00073 H16 0.07441 0.39723 0.51266 1.00000 0.02835 0.00000 0.00000 C17 0.27921 0.37420 0.53898 1.00000 0.01958 0.01795 0.02288 0.01114 0.00859 0.00536 0.02025 0.00926 0.00040 0.00031 0.00032 0.00000 0.00165 0.00159 0.00165 0.00136 0.00137 0.00129 0.00068 H17 0.31385 0.43211 0.51309 1.00000 0.02429 0.00000 0.00000 C18 0.14684 0.13581 0.68024 1.00000 0.02089 0.01661 0.02596 0.00779 0.01603 0.00655 0.02007 0.00955 0.00040 0.00031 0.00033 0.00000 0.00165 0.00156 0.00170 0.00135 0.00142 0.00129 0.00068 C19 0.16547 0.05615 0.80532 1.00000 0.02768 0.02132 0.02927 0.01308 0.01574 0.00657 0.02518 0.01057 0.00045 0.00034 0.00037 0.00000 0.00191 0.00177 0.00190 0.00153 0.00161 0.00147 0.00076 C20 0.21521 0.02147 0.90142 1.00000 0.03151 0.04237 0.04136 0.02757 0.01642 0.01166 0.03625 0.01272 0.00052 0.00042 0.00043 0.00000 0.00218 0.00244 0.00237 0.00205 0.00189 0.00185 0.00095 H20 0.32208 0.05155 0.96015 1.00000 0.04350 0.00000 0.00000 C21 0.10271 -0.05824 0.90747 1.00000 0.04030 0.04653 0.04453 0.03301 0.02212 0.01517 0.03928 0.01358 0.00055 0.00044 0.00046 0.00000 0.00247 0.00265 0.00252 0.00223 0.00210 0.00205 0.00103 H21 0.13325 -0.08375 0.97124 1.00000 0.04714 0.00000 0.00000 C22 -0.05431 -0.10191 0.82212 1.00000 0.03939 0.02814 0.04089 0.01923 0.02423 0.00843 0.03387 0.01203 0.00052 0.00038 0.00041 0.00000 0.00232 0.00204 0.00231 0.00182 0.00196 0.00173 0.00090 H22 -0.12827 -0.15549 0.83010 1.00000 0.04064 0.00000 0.00000 C23 -0.10545 -0.06969 0.72656 1.00000 0.02689 0.02355 0.03104 0.01068 0.01621 0.00673 0.02721 0.01066 0.00046 0.00034 0.00037 0.00000 0.00191 0.00182 0.00195 0.00156 0.00162 0.00149 0.00079 H23 -0.21240 -0.10082 0.66765 1.00000 0.03265 0.00000 0.00000 C24 0.00781 0.01102 0.72063 1.00000 0.02850 0.01747 0.02699 0.00845 0.01794 0.00755 0.02330 0.01000 0.00044 0.00032 0.00035 0.00000 0.00189 0.00164 0.00180 0.00143 0.00157 0.00141 0.00073 S1 0.62595 0.23169 0.12452 1.00000 0.04203 0.04702 0.03109 0.02239 0.01142 0.00100 0.04318 0.00319 0.00014 0.00012 0.00011 0.00000 0.00063 0.00066 0.00053 0.00050 0.00048 0.00050 0.00028 O1 0.69135 0.21739 0.03483 1.00000 0.08444 0.04119 0.03693 0.02693 0.03466 0.02853 0.04821 0.01038 0.00048 0.00031 0.00031 0.00000 0.00274 0.00186 0.00174 0.00154 0.00186 0.00184 0.00089 C25 0.55003 0.35059 0.12567 1.00000 0.05223 0.08161 0.05186 0.03766 0.03212 0.02941 0.05609 0.01720 0.00068 0.00059 0.00054 0.00000 0.00319 0.00412 0.00307 0.00302 0.00268 0.00294 0.00140 H25A 0.46795 0.32584 0.04160 1.00000 0.08414 0.00000 0.00000 H25B 0.63397 0.42544 0.15145 1.00000 0.08414 0.00000 0.00000 H25C 0.50687 0.36516 0.18459 1.00000 0.08414 0.00000 0.00000 C26 0.78869 0.30699 0.27553 1.00000 0.03883 0.07904 0.03183 0.01541 0.01055 0.01003 0.05692 0.01416 0.00061 0.00059 0.00046 0.00000 0.00272 0.00404 0.00244 0.00257 0.00212 0.00262 0.00148 H26A 0.84395 0.25221 0.28743 1.00000 0.08538 0.00000 0.00000 H26B 0.75316 0.33043 0.33896 1.00000 0.08538 0.00000 0.00000 H26C 0.85895 0.37997 0.28372 1.00000 0.08538 0.00000 0.00000 H6N -0.08326 0.04439 0.57378 1.00000 0.03822 0.14192 0.00607 0.00455 0.00487 0.00000 0.01359 H2N 0.72815 0.31649 0.97180 1.00000 0.05041 0.15021 0.00642 0.00507 0.00524 0.00000 0.01561 Final Structure Factor Calculation for 2008sjc0017 in P1 New: P-1 Total number of l.s. parameters = 344 Maximum vector length = 511 Memory required = 3568 / 26061 wR2 = 0.0653 before cycle 6 for 5957 data and 0 / 344 parameters GooF = S = 1.068; Restrained GooF = 1.068 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0320 * P )^2 + 2.84 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0255 for 5718 Fo > 4sig(Fo) and 0.0272 for all 5957 data wR2 = 0.0653, GooF = S = 1.068, Restrained GooF = 1.068 for all data Occupancy sum of asymmetric unit = 37.00 for non-hydrogen and 22.00 for hydrogen atoms Principal mean square atomic displacements U 0.0164 0.0156 0.0113 Pt1 0.0257 0.0189 0.0148 Cl1 0.0272 0.0202 0.0147 Cl2 0.0181 0.0163 0.0125 N1 0.0249 0.0206 0.0157 N2 0.0270 0.0214 0.0151 N3 0.0187 0.0137 0.0132 N4 0.0327 0.0248 0.0155 N5 0.0273 0.0225 0.0150 N6 0.0205 0.0161 0.0121 C1 0.0217 0.0175 0.0152 C2 0.0235 0.0192 0.0186 C3 0.0305 0.0283 0.0146 C4 0.0378 0.0285 0.0169 C5 0.0338 0.0239 0.0173 C6 0.0263 0.0248 0.0152 C7 0.0240 0.0180 0.0131 C8 0.0292 0.0235 0.0164 C9 0.0423 0.0277 0.0139 C10 0.0397 0.0263 0.0101 C11 0.0251 0.0163 0.0103 C12 0.0209 0.0177 0.0131 C13 0.0252 0.0191 0.0148 C14 0.0303 0.0217 0.0161 C15 0.0285 0.0239 0.0184 C16 0.0255 0.0200 0.0153 C17 0.0304 0.0166 0.0132 C18 0.0315 0.0270 0.0171 C19 0.0518 0.0319 0.0250 C20 0.0563 0.0405 0.0210 C21 0.0460 0.0366 0.0190 C22 0.0348 0.0255 0.0213 C23 0.0341 0.0186 0.0172 C24 0.0721 0.0333 0.0241 S1 0.0850 0.0390 0.0206 O1 0.0817 0.0505 0.0361 C25 0.0934 0.0471 0.0303 C26 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.053 0.098 0.143 0.181 0.216 0.250 0.289 0.340 0.426 1.000 Number in group 605. 587. 602. 592. 591. 599. 598. 597. 588. 598. GooF 1.237 1.177 1.220 1.077 0.934 0.970 0.877 0.940 0.952 1.208 K 1.172 0.962 0.968 0.977 0.992 0.997 1.006 1.015 1.016 0.988 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.04 1.15 1.31 1.63 inf Number in group 611. 603. 585. 585. 613. 576. 593. 597. 593. 601. GooF 1.176 0.988 1.033 0.938 0.860 0.827 0.871 0.844 1.024 1.767 K 0.952 0.991 0.994 1.005 1.019 1.025 1.030 1.026 1.008 0.963 R1 0.050 0.038 0.037 0.029 0.024 0.021 0.020 0.018 0.018 0.030 Recommended weighting scheme: WGHT 0.0258 3.1537 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 0 2 3818.33 10783.41 8.00 0.516 5.95 -1 2 1 247.92 89.97 6.95 0.047 4.72 2 0 1 111.55 254.52 5.38 0.079 3.47 1 1 2 3436.10 4437.34 5.38 0.331 3.16 -2 -2 1 342.08 562.24 5.12 0.118 3.30 -2 -1 4 234.89 117.25 4.89 0.054 3.07 5 -15 2 128.22 288.64 4.83 0.084 0.81 -2 -4 4 207.93 101.18 4.70 0.050 2.32 -8 -3 1 221.86 386.95 4.67 0.098 0.98 -2 -3 5 861.56 599.11 4.63 0.122 2.37 2 -1 2 6230.96 7670.82 4.59 0.435 3.06 -1 -1 4 5104.54 6354.93 4.57 0.396 3.19 -3 -3 7 664.60 441.96 4.56 0.105 1.76 -1 0 3 307.83 493.33 4.55 0.110 4.02 3 0 0 373.10 226.08 4.50 0.075 2.86 -6 -12 8 226.67 421.22 4.39 0.102 0.80 2 1 1 608.92 424.82 4.25 0.102 2.95 2 2 2 11139.00 13195.39 4.22 0.571 2.11 -5 1 4 43.63 6.90 4.16 0.013 1.90 -2 0 2 9028.86 10859.44 3.93 0.518 4.54 -3 1 0 413.04 599.51 3.90 0.122 3.06 -1 10 7 392.37 616.17 3.84 0.123 0.78 -3 -2 2 334.79 216.62 3.83 0.073 2.62 -1 -5 2 61.77 18.59 3.83 0.021 2.25 0 -2 1 2661.93 4068.54 3.82 0.317 6.14 1 3 3 3209.03 3839.44 3.79 0.308 1.86 -1 -1 2 856.64 1174.44 3.76 0.170 5.87 0 -1 2 2150.11 2749.87 3.60 0.261 5.98 -2 3 1 33800.79 39313.36 3.53 0.986 3.27 6 -15 3 211.56 356.29 3.51 0.094 0.80 7 -2 5 111.34 212.83 3.50 0.073 0.96 -3 2 2 455.08 616.51 3.50 0.123 2.98 -1 -6 4 1606.10 1968.03 3.46 0.221 1.91 -1 -4 3 2940.87 2424.94 3.46 0.245 2.73 -5 -3 2 749.88 571.04 3.46 0.119 1.55 0 2 1 2031.53 1675.28 3.45 0.203 4.18 -2 0 1 19674.73 23330.67 3.40 0.759 4.84 -11 -3 3 -2.16 70.99 3.39 0.042 0.78 -5 -4 8 125.18 64.87 3.38 0.040 1.36 2 -5 14 605.63 833.12 3.34 0.143 0.78 3 1 0 11825.92 13549.92 3.32 0.579 2.55 1 2 1 1927.23 2302.75 3.30 0.239 3.22 -9 4 13 177.02 358.11 3.27 0.094 0.78 2 -2 1 4654.24 5424.87 3.21 0.366 3.79 -2 -6 7 127.64 53.20 3.19 0.036 1.56 1 4 1 2097.42 2479.51 3.19 0.248 2.10 -4 5 1 5605.26 6426.81 3.18 0.399 1.91 -3 2 0 2113.30 2502.82 3.15 0.249 3.04 4 2 1 2641.33 2256.86 3.13 0.236 1.63 1 -2 2 6201.91 7211.87 3.12 0.422 4.24 Bond lengths and angles Pt1 - Distance Angles N1 2.0157 (0.0028) N4 2.0232 (0.0028) 87.96 (0.11) Cl2 2.3009 (0.0008) 90.21 (0.08) 177.76 (0.08) Cl1 2.3032 (0.0008) 177.99 (0.08) 90.28 (0.08) 91.53 (0.03) Pt1 - N1 N4 Cl2 Cl1 - Distance Angles Pt1 2.3032 (0.0008) Cl1 - Cl2 - Distance Angles Pt1 2.3009 (0.0008) Cl2 - N1 - Distance Angles C1 1.3250 (0.0043) C2 1.3910 (0.0042) 106.45 (0.28) Pt1 2.0157 (0.0028) 124.38 (0.23) 129.16 (0.23) N1 - C1 C2 N2 - Distance Angles C1 1.3433 (0.0044) C3 1.3816 (0.0046) 107.16 (0.30) H2N 0.9077 (0.0592) 124.41 (3.62) 128.29 (3.58) N2 - C1 C3 N3 - Distance Angles C12 1.3452 (0.0043) C11 1.3506 (0.0047) 117.59 (0.32) N3 - C12 N4 - Distance Angles C17 1.3498 (0.0044) C13 1.3554 (0.0044) 119.88 (0.29) Pt1 2.0232 (0.0028) 117.00 (0.23) 122.86 (0.22) N4 - C17 C13 N5 - Distance Angles C18 1.3113 (0.0048) C19 1.3900 (0.0048) 104.46 (0.31) N5 - C18 N6 - Distance Angles C18 1.3634 (0.0046) C24 1.3834 (0.0049) 106.09 (0.31) H6N 0.8521 (0.0523) 128.09 (3.52) 125.36 (3.53) N6 - C18 C24 C1 - Distance Angles N1 1.3250 (0.0043) N2 1.3433 (0.0044) 112.32 (0.30) C8 1.4723 (0.0045) 124.87 (0.30) 122.81 (0.30) C1 - N1 N2 C2 - Distance Angles N1 1.3910 (0.0041) C7 1.3930 (0.0048) 131.17 (0.32) C3 1.4042 (0.0049) 107.64 (0.30) 121.19 (0.32) C2 - N1 C7 C3 - Distance Angles N2 1.3816 (0.0046) C4 1.3886 (0.0048) 131.37 (0.34) C2 1.4042 (0.0049) 106.43 (0.30) 122.20 (0.34) C3 - N2 C4 C4 - Distance Angles C5 1.3779 (0.0055) C3 1.3886 (0.0048) 116.52 (0.34) H4 0.9500 121.74 121.74 C4 - C5 C3 C5 - Distance Angles C4 1.3779 (0.0055) C6 1.4136 (0.0056) 121.83 (0.34) H5 0.9500 119.09 119.09 C5 - C4 C6 C6 - Distance Angles C7 1.3868 (0.0051) C5 1.4136 (0.0056) 121.53 (0.35) H6 0.9500 119.24 119.24 C6 - C7 C5 C7 - Distance Angles C6 1.3868 (0.0051) C2 1.3930 (0.0048) 116.70 (0.34) H7 0.9500 121.65 121.65 C7 - C6 C2 C8 - Distance Angles C12 1.3935 (0.0048) C9 1.3969 (0.0049) 118.97 (0.32) C1 1.4723 (0.0045) 121.32 (0.30) 119.62 (0.32) C8 - C12 C9 C9 - Distance Angles C10 1.3878 (0.0052) C8 1.3969 (0.0049) 118.43 (0.35) H9 0.9500 120.79 120.79 C9 - C10 C8 C10 - Distance Angles C11 1.3699 (0.0057) C9 1.3878 (0.0052) 118.92 (0.34) H10 0.9500 120.54 120.54 C10 - C11 C9 C11 - Distance Angles N3 1.3506 (0.0047) C10 1.3699 (0.0057) 123.60 (0.33) H11 0.9500 118.20 118.20 C11 - N3 C10 C12 - Distance Angles N3 1.3452 (0.0043) C8 1.3935 (0.0049) 122.31 (0.31) C13 1.5044 (0.0046) 113.07 (0.29) 124.25 (0.30) C12 - N3 C8 C13 - Distance Angles N4 1.3554 (0.0043) C14 1.4036 (0.0048) 120.58 (0.31) C12 1.5044 (0.0046) 120.44 (0.29) 118.80 (0.30) C13 - N4 C14 C14 - Distance Angles C15 1.3867 (0.0051) C13 1.4036 (0.0048) 118.93 (0.32) C18 1.4794 (0.0049) 121.32 (0.32) 119.59 (0.31) C14 - C15 C13 C15 - Distance Angles C14 1.3867 (0.0051) C16 1.3900 (0.0053) 119.47 (0.33) H15 0.9500 120.26 120.26 C15 - C14 C16 C16 - Distance Angles C17 1.3784 (0.0051) C15 1.3900 (0.0053) 119.14 (0.33) H16 0.9500 120.43 120.43 C16 - C17 C15 C17 - Distance Angles N4 1.3498 (0.0044) C16 1.3784 (0.0051) 121.72 (0.33) H17 0.9500 119.14 119.14 C17 - N4 C16 C18 - Distance Angles N5 1.3113 (0.0048) N6 1.3634 (0.0046) 113.86 (0.32) C14 1.4794 (0.0049) 123.75 (0.31) 122.33 (0.33) C18 - N5 N6 C19 - Distance Angles N5 1.3900 (0.0048) C24 1.3944 (0.0055) 110.01 (0.34) C20 1.4023 (0.0058) 129.88 (0.37) 120.10 (0.36) C19 - N5 C24 C20 - Distance Angles C21 1.3842 (0.0062) C19 1.4023 (0.0058) 117.49 (0.41) H20 0.9500 121.26 121.26 C20 - C21 C19 C21 - Distance Angles C22 1.3934 (0.0065) C20 1.3842 (0.0062) 121.48 (0.42) H21 0.9500 119.26 119.26 C21 - C22 C20 C22 - Distance Angles C23 1.3770 (0.0059) C21 1.3934 (0.0065) 121.95 (0.39) H22 0.9500 119.03 119.03 C22 - C23 C21 C23 - Distance Angles C22 1.3770 (0.0059) C24 1.3957 (0.0052) 116.62 (0.37) H23 0.9500 121.69 121.69 C23 - C22 C24 C24 - Distance Angles N6 1.3834 (0.0049) C19 1.3944 (0.0055) 105.57 (0.32) C23 1.3957 (0.0052) 132.06 (0.36) 122.36 (0.36) C24 - N6 C19 S1 - Distance Angles O1 1.4913 (0.0037) C26 1.7722 (0.0050) 105.78 (0.25) C25 1.8016 (0.0061) 105.77 (0.23) 100.51 (0.30) S1 - O1 C26 O1 - Distance Angles S1 1.4913 (0.0037) O1 - C25 - Distance Angles S1 1.8016 (0.0061) H25A 0.9800 109.47 H25B 0.9800 109.47 109.47 H25C 0.9800 109.47 109.47 109.47 C25 - S1 H25A H25B C26 - Distance Angles S1 1.7722 (0.0050) H26A 0.9800 109.47 H26B 0.9800 109.47 109.47 H26C 0.9800 109.47 109.47 109.47 C26 - S1 H26A H26B FMAP and GRID set by program FMAP 2 3 34 GRID -1.613 -2 -2 1.613 2 2 R1 = 0.0266 for 5957 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 1.34 at 0.7699 0.0100 0.4289 [ 1.04 A from N3 ] Deepest hole -1.75 at 0.4381 0.5998 0.4523 [ 0.77 A from PT1 ] Mean = 0.00, Rms deviation from mean = 0.14 e/A^3, Highest memory used = 3439 / 30568 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.2301 -0.0100 0.5711 1.00000 0.05 1.34 1.04 N3 1.67 C11 1.74 H6N 2.03 C12 Q2 1 0.7444 0.0800 0.7435 1.00000 0.05 1.22 0.98 H9 1.34 C9 2.01 C10 2.19 H10 Q3 1 0.4920 0.4256 0.5629 1.00000 0.05 0.89 1.33 PT1 1.68 H17 1.75 N4 1.95 C17 Q4 1 0.5944 0.4641 0.5633 1.00000 0.05 0.65 1.38 PT1 2.13 H17 2.14 CL1 2.39 CL2 Q5 1 0.4976 0.3411 0.5316 1.00000 0.05 0.64 0.77 PT1 1.57 N4 1.85 CL1 2.31 C17 Q6 1 0.6557 0.2869 0.5944 1.00000 0.05 0.63 1.32 PT1 2.05 H11 2.05 N1 2.12 CL2 Q7 1 0.7106 0.4646 0.6427 1.00000 0.05 0.57 1.36 PT1 1.56 CL2 2.11 N1 2.22 H7 Q8 1 0.5633 0.2548 0.6041 1.00000 0.05 0.57 1.45 PT1 1.92 N1 2.02 C8 2.04 C12 Q9 1 0.4851 0.3996 0.6221 1.00000 0.05 0.57 1.19 N4 1.34 PT1 1.83 C17 1.99 H17 Q10 1 0.7619 0.3954 0.6328 1.00000 0.05 0.55 0.97 CL2 1.57 PT1 2.14 N1 2.84 C2 Q11 1 0.6969 0.3233 0.5686 1.00000 0.05 0.55 1.36 PT1 1.43 CL2 2.14 H11 2.46 N1 Q12 1 0.4065 0.0720 0.6962 1.00000 0.05 0.49 1.47 C12 1.57 N3 1.67 C8 1.73 C11 Q13 1 0.5500 0.3988 0.4846 1.00000 0.05 0.49 1.23 CL1 1.43 PT1 2.26 H17 2.50 CL2 Q14 1 0.6539 0.4371 0.7056 1.00000 0.05 0.48 1.02 N1 1.35 PT1 1.77 C2 2.29 H7 Q15 1 0.4939 0.1781 0.6897 1.00000 0.05 0.47 0.59 C8 0.83 C12 1.75 C1 1.84 C9 Q16 1 0.4786 0.2608 0.1896 1.00000 0.05 0.46 1.31 H25C 1.78 C25 1.96 S1 2.28 CL1 Q17 1 0.5331 0.3042 0.4542 1.00000 0.05 0.45 1.12 CL1 1.39 PT1 2.42 H10 2.58 CL2 Q18 1 0.6638 0.3189 0.5127 1.00000 0.05 0.45 1.45 PT1 1.56 CL2 2.12 CL1 2.21 H11 Q19 1 0.7083 0.3803 0.6768 1.00000 0.05 0.43 1.24 N1 1.30 PT1 1.90 CL2 2.20 C2 Q20 1 0.1027 0.5101 0.5534 1.00000 0.05 0.43 1.26 H16 1.87 H26B 1.92 H26C 2.01 C16 Q21 1 0.5992 0.2589 0.7711 1.00000 0.05 0.43 0.65 C1 0.85 C8 1.76 N2 1.79 N1 Q22 1 0.6397 0.3897 0.7095 1.00000 0.05 0.42 0.62 N1 1.41 PT1 1.76 C1 1.82 C2 Q23 1 0.2171 0.4031 0.5976 1.00000 0.05 0.41 0.77 C16 1.15 C17 1.41 H16 1.73 C15 Q24 1 -0.1628 0.2835 0.5480 1.00000 0.05 0.41 1.58 H15 1.69 CL2 1.80 H11 2.42 C15 Q25 1 0.7618 0.3753 0.5316 1.00000 0.05 0.41 0.79 CL2 2.10 PT1 2.31 H26B 2.65 CL1 Q26 1 0.4316 0.0180 0.7288 1.00000 0.05 0.41 1.46 C10 1.73 C11 1.79 C9 2.08 H10 Q27 1 0.7238 0.1987 0.2451 1.00000 0.05 0.40 1.06 H26A 1.23 C26 1.57 H26B 1.74 S1 Q28 1 0.4781 0.2442 0.5342 1.00000 0.05 0.40 1.39 PT1 1.62 N4 2.12 C13 2.18 C12 Q29 1 0.3423 0.0582 0.6001 1.00000 0.05 0.39 0.54 N3 1.01 C12 1.50 C11 2.00 C8 Q30 1 0.7022 0.2380 0.8200 1.00000 0.05 0.39 1.19 C1 1.36 C8 1.50 H9 1.56 N2 Shortest distances between peaks (including symmetry equivalents) 14 22 0.61 11 18 0.65 6 11 0.78 10 11 0.89 19 22 0.93 4 13 0.93 8 28 0.93 12 26 0.94 3 9 0.94 10 19 0.94 18 25 0.97 6 8 0.99 3 5 1.02 14 19 1.03 3 4 1.03 13 17 1.07 7 10 1.09 12 29 1.10 1 29 1.10 21 30 1.12 15 21 1.13 6 19 1.13 11 25 1.15 5 17 1.15 17 18 1.18 5 28 1.21 5 9 1.21 4 7 1.23 7 14 1.23 5 13 1.24 10 25 1.24 6 18 1.27 7 19 1.27 11 19 1.28 3 13 1.31 10 18 1.34 6 10 1.34 4 5 1.47 12 15 1.48 9 14 1.49 24 25 1.53 6 28 1.53 8 22 1.57 15 29 1.59 8 19 1.59 9 22 1.60 17 28 1.64 11 24 1.65 11 17 1.65 7 11 1.65 13 18 1.68 1 12 1.68 7 22 1.68 6 22 1.68 10 14 1.71 8 11 1.72 5 8 1.73 4 9 1.75 7 25 1.79 18 24 1.80 5 18 1.81 10 22 1.82 18 19 1.82 7 13 1.83 4 17 1.83 7 18 1.84 5 6 1.86 26 29 1.86 9 28 1.87 4 14 1.88 3 14 1.89 6 17 1.89 8 15 1.90 3 7 1.90 20 20 1.91 15 30 1.91 3 17 1.91 10 24 1.92 6 25 1.93 5 11 1.94 5 14 1.94 6 14 1.95 17 25 1.97 5 7 1.98 5 22 1.99 6 7 2.00 11 28 2.01 8 14 2.01 20 23 2.02 8 21 2.02 8 18 2.04 18 28 2.05 11 22 2.05 5 19 2.06 4 18 2.06 11 13 2.07 13 25 2.08 21 22 2.08 4 10 2.08 9 13 2.08 8 9 2.09 6 24 2.09 2 30 2.10 22 28 2.10 11 14 2.10 19 25 2.10 7 9 2.10 1 26 2.13 3 28 2.15 8 17 2.16 9 19 2.16 3 22 2.18 8 10 2.18 19 28 2.18 4 19 2.20 4 11 2.22 15 26 2.26 4 25 2.26 10 17 2.27 7 17 2.28 5 10 2.29 10 13 2.29 13 28 2.30 4 22 2.31 12 21 2.33 9 17 2.35 15 28 2.38 14 28 2.38 3 19 2.42 6 13 2.44 17 19 2.45 6 9 2.46 14 18 2.47 13 14 2.47 18 22 2.50 3 18 2.50 3 4 2.50 13 19 2.52 7 8 2.52 20 25 2.53 4 4 2.54 4 6 2.54 4 13 2.54 19 21 2.55 3 8 2.55 3 13 2.55 5 25 2.57 9 23 2.57 19 24 2.58 10 28 2.60 3 11 2.61 4 28 2.61 16 27 2.63 1 15 2.63 15 22 2.63 6 21 2.64 3 6 2.64 3 10 2.65 14 21 2.67 9 11 2.68 21 29 2.70 9 10 2.71 8 30 2.72 12 30 2.72 14 17 2.72 7 28 2.72 8 13 2.73 13 22 2.75 6 15 2.75 21 28 2.76 14 25 2.76 17 22 2.77 9 18 2.77 22 30 2.77 4 8 2.83 8 25 2.85 13 13 2.87 3 3 2.87 3 23 2.89 2 21 2.90 21 26 2.90 17 24 2.92 22 25 2.92 8 29 2.92 7 24 2.93 2 15 2.96 26 30 2.96 2 26 2.96 19 30 2.97 25 28 2.97 28 29 2.98 Time profile in seconds ----------------------- 0.13: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.02: 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 0.02: Analyse other restraints etc. 4.73: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.02: OSF, H-atoms from difference map 0.00: Set up l.s. refinement 0.00: Generate idealized H-atoms 1.61: Structure factors and derivatives 4.19: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.06: Apply other restraints 0.72: Solve l.s. equations 0.00: Generate HTAB table 0.06: Other dependent quantities, CIF, tables 0.06: Analysis of variance 0.03: Merge reflections for Fourier and .fcf 0.16: Fourier summations 0.00: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008sjc0017 finished at 18:35:12 Total CPU time: 11.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++