+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2008lsh005 started at 19:41:51 on 19-Jun-2008 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2008lsh005 in Cc CELL 0.71073 4.6142 17.0417 9.5621 90.000 93.378 90.000 ZERR 4.00 0.0002 0.0009 0.0006 0.000 0.003 0.000 LATT -7 SYMM X, - Y, 1/2 + Z SFAC C H N O F UNIT 32 32 4 4 4 V = 750.60 F(000) = 320.0 Mu = 0.11 mm-1 Cell Wt = 612.62 Rho = 1.355 MERG 2 OMIT -3.00 55.00 EQIV $1 x, -y, z-1/2 HTAB N1 O1_$1 FMAP 2 PLAN 5 SIZE 0.06 0.08 0.80 ACTA BOND $H WGHT 0.01720 0.46880 L.S. 6 TEMP -153.00 FVAR 0.96593 C1 1 0.945797 0.103327 0.916696 11.00000 0.01767 0.01919 = 0.02367 -0.00243 0.00126 -0.00151 C2 1 0.847585 0.146010 0.798888 11.00000 0.02459 0.02789 = 0.02490 0.00249 0.00186 0.00101 AFIX 43 H2 2 0.917555 0.133792 0.709991 11.00000 -1.20000 AFIX 0 C3 1 0.647956 0.206314 0.810771 11.00000 0.02733 0.02831 = 0.03726 0.00673 -0.00183 0.00117 AFIX 43 H3 2 0.578825 0.235383 0.730847 11.00000 -1.20000 AFIX 0 C4 1 0.553452 0.222771 0.940528 11.00000 0.02380 0.01994 = 0.04604 -0.00578 0.00121 0.00320 C5 1 0.645718 0.181790 1.058238 11.00000 0.02552 0.03112 = 0.03059 -0.00959 0.00530 -0.00098 AFIX 43 H5 2 0.573986 0.194523 1.146540 11.00000 -1.20000 AFIX 0 C6 1 0.844530 0.121666 1.046950 11.00000 0.02760 0.02881 = 0.02247 -0.00231 0.00228 0.00000 AFIX 43 H6 2 0.911567 0.093043 1.127758 11.00000 -1.20000 AFIX 0 C7 1 1.266965 -0.009134 0.985581 11.00000 0.02449 0.02474 = 0.02228 0.00269 -0.00018 -0.00176 C8 1 1.471357 -0.067353 0.926057 11.00000 0.03004 0.02695 = 0.03573 0.00278 0.00085 0.00518 AFIX 137 H8A 2 1.658421 -0.065643 0.980105 11.00000 -1.50000 H8B 2 1.499957 -0.054161 0.828071 11.00000 -1.50000 H8C 2 1.388903 -0.120198 0.931201 11.00000 -1.50000 AFIX 0 N1 3 1.148615 0.043162 0.893387 11.00000 0.02601 0.02358 = 0.01602 -0.00040 0.00326 0.00261 O1 4 1.212792 -0.010632 1.109945 11.00000 0.04460 0.04182 = 0.02256 0.00969 0.00599 0.00927 F1 5 0.357383 0.282522 0.953051 11.00000 0.03598 0.03197 = 0.06533 -0.00910 0.00226 0.01481 H1N 2 1.188217 0.035747 0.806192 11.00000 0.01972 HKLF 4 Covalent radii and connectivity table for 2008lsh005 in Cc C 0.770 H 0.320 N 0.700 O 0.660 F 0.640 C1 - C6 C2 N1 C2 - C3 C1 C3 - C4 C2 C4 - C3 C5 F1 C5 - C4 C6 C6 - C5 C1 C7 - O1 N1 C8 C8 - C7 N1 - C7 C1 O1 - C7 F1 - C4 Operators for generating equivalent atoms: $1 x, -y, z-1/2 Floating origin restraints generated h k l Fo^2 Sigma Why rejected 2 0 1 5.87 1.30 observed but should be systematically absent 4180 Reflections read, of which 64 rejected -5 =< h =< 5, -21 =< k =< 21, -12 =< l =< 12, Max. 2-theta = 54.97 1 Systematic absence violations 0 Inconsistent equivalents 1523 Unique reflections, of which 0 suppressed R(int) = 0.0279 R(sigma) = 0.0348 Friedel opposites not merged Maximum memory for data reduction = 1201 / 18042 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 = 1486 / 137102 wR2 = 0.0772 before cycle 1 for 1523 data and 105 / 105 parameters GooF = S = 1.096; Restrained GooF = 1.095 for 2 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0172 * P )^2 + 0.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.96539 0.00196 -0.276 OSF Mean shift/esd = 0.079 Maximum = 0.276 for z H1N Max. shift = 0.007 A for H1N Max. dU = 0.000 for H1N Least-squares cycle 2 Maximum vector length = 511 Memory required = 1486 / 137102 wR2 = 0.0772 before cycle 2 for 1523 data and 105 / 105 parameters GooF = S = 1.096; Restrained GooF = 1.095 for 2 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0172 * P )^2 + 0.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.96516 0.00196 -0.115 OSF Mean shift/esd = 0.027 Maximum = -0.115 for OSF Max. shift = 0.002 A for H1N Max. dU = 0.000 for H1N Least-squares cycle 3 Maximum vector length = 511 Memory required = 1486 / 137102 wR2 = 0.0772 before cycle 3 for 1523 data and 105 / 105 parameters GooF = S = 1.096; Restrained GooF = 1.095 for 2 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0172 * P )^2 + 0.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.96516 0.00196 0.000 OSF Mean shift/esd = 0.002 Maximum = 0.027 for tors H8A Max. shift = 0.000 A for H8B Max. dU = 0.000 for H1N Least-squares cycle 4 Maximum vector length = 511 Memory required = 1486 / 137102 wR2 = 0.0771 before cycle 4 for 1523 data and 105 / 105 parameters GooF = S = 1.096; Restrained GooF = 1.095 for 2 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0172 * P )^2 + 0.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.96516 0.00196 -0.001 OSF Mean shift/esd = 0.001 Maximum = 0.009 for tors H8A Max. shift = 0.000 A for H8B Max. dU = 0.000 for H1N Least-squares cycle 5 Maximum vector length = 511 Memory required = 1486 / 137102 wR2 = 0.0771 before cycle 5 for 1523 data and 105 / 105 parameters GooF = S = 1.096; Restrained GooF = 1.095 for 2 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0172 * P )^2 + 0.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.96516 0.00196 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.003 for tors H8A Max. shift = 0.000 A for H8C Max. dU = 0.000 for H1N Least-squares cycle 6 Maximum vector length = 511 Memory required = 1486 / 137102 wR2 = 0.0771 before cycle 6 for 1523 data and 105 / 105 parameters GooF = S = 1.096; Restrained GooF = 1.095 for 2 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0172 * P )^2 + 0.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.96516 0.00196 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.001 for tors H8A Max. shift = 0.000 A for H8C Max. dU = 0.000 for H1N 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 H2 0.9174 0.1338 0.7100 43 0.950 0.000 C2 C3 C1 H3 0.5789 0.2354 0.7309 43 0.950 0.000 C3 C4 C2 H5 0.5740 0.1945 1.1465 43 0.950 0.000 C5 C4 C6 H6 0.9116 0.0930 1.1277 43 0.950 0.000 C6 C5 C1 H8A 1.6581 -0.0658 0.9804 137 0.980 0.000 C8 C7 H8A H8B 1.5006 -0.0541 0.8282 137 0.980 0.000 C8 C7 H8A H8C 1.3885 -0.1202 0.9309 137 0.980 0.000 C8 C7 H8A 2008lsh005 in Cc ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.94581 0.10333 0.91668 1.00000 0.01758 0.01913 0.02361 -0.00244 0.00123 -0.00145 0.02011 0.00276 0.00033 0.00010 0.00017 0.00000 0.00080 0.00078 0.00089 0.00065 0.00064 0.00064 0.00035 C2 0.84754 0.14601 0.79887 1.00000 0.02459 0.02793 0.02470 0.00249 0.00192 0.00094 0.02572 0.00304 0.00035 0.00010 0.00019 0.00000 0.00092 0.00089 0.00084 0.00070 0.00070 0.00073 0.00038 H2 0.91739 0.13377 0.70996 1.00000 0.03087 0.00000 0.00000 C3 0.64797 0.20633 0.81081 1.00000 0.02730 0.02827 0.03728 0.00670 -0.00182 0.00107 0.03110 0.00352 0.00041 0.00012 0.00021 0.00000 0.00092 0.00102 0.00110 0.00080 0.00076 0.00079 0.00043 H3 0.57891 0.23544 0.73091 1.00000 0.03732 0.00000 0.00000 C4 0.55351 0.22274 0.94052 1.00000 0.02363 0.01992 0.04588 -0.00574 0.00122 0.00326 0.02984 0.00310 0.00036 0.00010 0.00021 0.00000 0.00099 0.00091 0.00125 0.00078 0.00085 0.00074 0.00046 C5 0.64571 0.18178 1.05819 1.00000 0.02543 0.03106 0.03067 -0.00967 0.00544 -0.00095 0.02890 0.00314 0.00039 0.00012 0.00020 0.00000 0.00093 0.00099 0.00100 0.00075 0.00073 0.00071 0.00041 H5 0.57395 0.19451 1.14649 1.00000 0.03469 0.00000 0.00000 C6 0.84454 0.12165 1.04690 1.00000 0.02748 0.02851 0.02244 -0.00226 0.00229 0.00000 0.02611 0.00323 0.00038 0.00011 0.00020 0.00000 0.00097 0.00093 0.00089 0.00071 0.00073 0.00071 0.00040 H6 0.91156 0.09303 1.12771 1.00000 0.03133 0.00000 0.00000 C7 1.26698 -0.00914 0.98557 1.00000 0.02434 0.02482 0.02233 0.00269 -0.00021 -0.00181 0.02389 0.00300 0.00037 0.00010 0.00018 0.00000 0.00091 0.00089 0.00096 0.00066 0.00067 0.00068 0.00038 C8 1.47132 -0.06737 0.92610 1.00000 0.02996 0.02679 0.03569 0.00276 0.00089 0.00518 0.03086 0.00353 0.00040 0.00010 0.00022 0.00000 0.00100 0.00094 0.00100 0.00081 0.00077 0.00081 0.00042 H8A 1.65811 -0.06581 0.98040 1.00000 0.04628 0.00000 0.00000 H8B 1.50059 -0.05407 0.82822 1.00000 0.04628 0.00000 0.00000 H8C 1.38846 -0.12018 0.93091 1.00000 0.04628 0.00000 0.00000 N1 1.14862 0.04318 0.89342 1.00000 0.02595 0.02365 0.01579 -0.00033 0.00329 0.00264 0.02172 0.00251 0.00030 0.00008 0.00015 0.00000 0.00073 0.00070 0.00069 0.00056 0.00054 0.00059 0.00030 O1 1.21278 -0.01062 1.10999 1.00000 0.04447 0.04167 0.02250 0.00965 0.00599 0.00934 0.03605 0.00251 0.00030 0.00008 0.00014 0.00000 0.00088 0.00079 0.00077 0.00059 0.00055 0.00067 0.00036 F1 0.35738 0.28254 0.95302 1.00000 0.03582 0.03183 0.06537 -0.00910 0.00240 0.01472 0.04437 0.00215 0.00024 0.00007 0.00014 0.00000 0.00067 0.00064 0.00092 0.00059 0.00057 0.00054 0.00035 H1N 1.18818 0.03543 0.80701 1.00000 0.01931 0.03417 0.00405 0.00111 0.00220 0.00000 0.00487 Final Structure Factor Calculation for 2008lsh005 in Cc Total number of l.s. parameters = 105 Maximum vector length = 511 Memory required = 1383 / 26068 wR2 = 0.0771 before cycle 7 for 1523 data and 2 / 105 parameters GooF = S = 1.096; Restrained GooF = 1.095 for 2 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0172 * P )^2 + 0.47 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0347 for 1447 Fo > 4sig(Fo) and 0.0367 for all 1523 data wR2 = 0.0771, GooF = S = 1.096, Restrained GooF = 1.095 for all data Flack x parameter = 0.3879 with esd 0.8747 Expected values are 0 (within 3 esd's) for correct and +1 for inverted absolute structure. Note that this rough estimate ignores correlation with other parameters; if the above value differs significantly from zero, it is ESSENTIAL to test the inverted structure or refine x as a full-matrix parameter using TWIN and BASF Absolute structure cannot be determined reliably Occupancy sum of asymmetric unit = 11.00 for non-hydrogen and 8.00 for hydrogen atoms Principal mean square atomic displacements U 0.0247 0.0191 0.0165 C1 0.0295 0.0244 0.0233 C2 0.0416 0.0285 0.0232 C3 0.0473 0.0251 0.0171 C4 0.0410 0.0257 0.0200 C5 0.0293 0.0275 0.0215 C6 0.0282 0.0229 0.0206 C7 0.0365 0.0336 0.0225 C8 0.0278 0.0222 0.0152 N1 0.0548 0.0349 0.0184 O1 0.0687 0.0468 0.0177 F1 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.026 0.040 0.051 0.063 0.078 0.100 0.125 0.154 0.214 1.000 Number in group 167. 146. 144. 156. 150. 156. 157. 143. 155. 149. GooF 1.097 1.225 1.113 1.133 0.953 1.135 1.012 1.124 0.906 1.225 K 1.130 1.073 0.977 0.986 1.016 1.007 0.996 1.001 1.009 0.997 Resolution(A) 0.77 0.80 0.84 0.88 0.93 1.00 1.08 1.18 1.36 1.72 inf Number in group 158. 152. 147. 152. 155. 152. 153. 149. 155. 150. GooF 1.106 1.124 1.149 1.043 0.979 0.956 1.158 0.876 1.097 1.393 K 1.043 1.022 1.030 1.005 0.993 0.999 0.991 1.000 1.030 0.991 R1 0.098 0.082 0.071 0.051 0.046 0.030 0.027 0.022 0.026 0.022 Recommended weighting scheme: WGHT 0.0149 0.4707 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) 3 9 3 36.65 12.62 4.71 0.033 1.10 -3 9 -3 40.97 12.70 4.42 0.034 1.10 -4 12 -2 135.89 186.77 3.82 0.129 0.87 0 4 5 312.72 260.67 3.59 0.152 1.74 -3 9 3 19.92 7.05 3.39 0.025 1.13 -5 9 -4 22.59 41.41 3.35 0.061 0.77 -1 5 -4 365.25 429.20 3.26 0.195 1.77 1 1 -8 179.27 223.21 3.20 0.141 1.17 3 9 -3 18.48 7.07 3.19 0.025 1.13 -1 3 -10 18.81 35.82 3.19 0.056 0.91 -3 11 1 69.57 94.45 3.18 0.092 1.09 4 4 -9 22.82 42.50 3.04 0.061 0.79 1 5 -4 12.29 22.04 2.88 0.044 1.83 0 4 2 632.14 704.82 2.83 0.250 3.18 0 2 -1 2520.40 2758.52 2.80 0.495 6.36 3 5 -9 14.28 25.35 2.78 0.047 0.87 0 4 -5 302.27 261.46 2.76 0.152 1.74 1 7 5 195.10 164.04 2.74 0.121 1.41 1 9 7 59.61 81.54 2.72 0.085 1.06 0 6 -10 121.04 92.67 2.70 0.091 0.90 0 2 1 2536.26 2759.61 2.70 0.495 6.36 -1 7 9 102.75 128.01 2.63 0.107 0.96 4 12 -5 19.12 9.24 2.61 0.029 0.82 0 4 -4 647.55 581.63 2.55 0.227 2.08 0 4 -2 636.37 705.22 2.53 0.250 3.18 0 2 3 1126.56 1226.18 2.50 0.330 2.98 -1 7 1 658.17 597.19 2.49 0.230 2.11 3 11 -1 74.58 94.78 2.47 0.092 1.09 4 8 5 27.38 43.42 2.45 0.062 0.88 -2 6 -9 145.72 173.38 2.45 0.124 0.89 -1 5 4 13.55 21.86 2.44 0.044 1.83 -2 2 5 113.87 93.74 2.44 0.091 1.49 1 15 -9 115.86 83.69 2.44 0.086 0.77 -4 10 -3 17.17 29.16 2.41 0.051 0.90 4 6 -9 35.18 22.01 2.40 0.044 0.77 1 1 -6 298.03 261.59 2.38 0.152 1.53 0 4 0 1555.49 1680.21 2.34 0.386 4.26 4 8 7 41.47 26.53 2.33 0.049 0.79 5 1 4 262.29 226.44 2.32 0.142 0.84 2 20 -2 9.35 0.60 2.29 0.007 0.79 0 2 -3 1123.63 1226.76 2.28 0.330 2.98 1 11 10 71.87 49.35 2.26 0.066 0.79 -2 6 -8 6.03 1.60 2.25 0.012 0.97 2 2 -5 113.96 93.67 2.24 0.091 1.49 0 14 8 51.85 69.83 2.22 0.079 0.85 1 3 -7 120.88 143.29 2.21 0.113 1.29 0 8 5 19.01 11.91 2.19 0.033 1.42 0 12 -9 118.80 93.79 2.18 0.091 0.85 0 20 1 145.07 111.14 2.18 0.099 0.85 4 6 -3 1.90 0.11 2.17 0.003 1.03 Bond lengths and angles C1 - Distance Angles C6 1.3910 (0.0024) C2 1.3941 (0.0023) 119.72 (0.15) N1 1.4144 (0.0021) 124.32 (0.14) 115.96 (0.14) C1 - C6 C2 C2 - Distance Angles C3 1.3893 (0.0025) C1 1.3941 (0.0023) 120.35 (0.17) H2 0.9500 119.82 119.82 C2 - C3 C1 C3 - Distance Angles C4 1.3676 (0.0027) C2 1.3893 (0.0025) 118.29 (0.17) H3 0.9500 120.85 120.85 C3 - C4 C2 C4 - Distance Angles C3 1.3676 (0.0027) C5 1.3704 (0.0026) 122.71 (0.16) F1 1.3728 (0.0020) 118.54 (0.17) 118.75 (0.16) C4 - C3 C5 C5 - Distance Angles C4 1.3704 (0.0026) C6 1.3838 (0.0025) 119.23 (0.17) H5 0.9500 120.38 120.38 C5 - C4 C6 C6 - Distance Angles C5 1.3838 (0.0025) C1 1.3910 (0.0024) 119.69 (0.17) H6 0.9500 120.16 120.16 C6 - C5 C1 C7 - Distance Angles O1 1.2303 (0.0020) N1 1.3464 (0.0022) 123.28 (0.17) C8 1.5034 (0.0025) 121.33 (0.16) 115.39 (0.16) C7 - O1 N1 C8 - Distance Angles C7 1.5034 (0.0025) H8A 0.9800 109.47 H8B 0.9800 109.47 109.47 H8C 0.9800 109.47 109.47 109.47 C8 - C7 H8A H8B N1 - Distance Angles C7 1.3464 (0.0022) C1 1.4144 (0.0021) 128.58 (0.15) H1N 0.8667 (0.0204) 115.02 (1.28) 116.02 (1.29) N1 - C7 C1 O1 - Distance Angles C7 1.2303 (0.0020) O1 - F1 - Distance Angles C4 1.3728 (0.0020) F1 - Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.87(2) 1.94(2) 2.7992(19) 170.5(18) N1-H1N...O1_$1 FMAP and GRID set by program FMAP 2 1 13 GRID -5.000 -1 -2 5.000 1 2 R1 = 0.0359 for 858 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.14 at 0.3005 0.0551 0.4464 [ 0.85 A from C8 ] Deepest hole -0.16 at 0.1648 0.0162 0.0053 [ 0.67 A from C7 ] Mean = 0.00, Rms deviation from mean = 0.04 e/A^3, Highest memory used = 1773 / 19508 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 1.3005 -0.0551 0.9464 1.00000 0.05 0.14 0.85 C8 0.89 C7 1.19 H8C 1.50 H8B Q2 1 0.5334 0.1850 0.9852 1.00000 0.05 0.14 0.78 C4 0.85 C5 1.55 H5 1.82 C3 Q3 1 0.9525 -0.0113 0.8776 1.00000 0.05 0.14 1.30 N1 1.54 H1N 1.73 C7 1.96 H8A Q4 1 1.6430 -0.0801 1.0394 1.00000 0.05 0.13 0.62 H8A 1.32 C8 1.67 H8C 2.13 H8B Q5 1 0.5569 0.1949 0.8785 1.00000 0.05 0.13 0.76 C4 0.82 C3 1.58 H3 1.76 C5 Shortest distances between peaks (including symmetry equivalents) 2 5 1.05 1 4 1.82 1 3 1.86 3 4 2.46 Time profile in seconds ----------------------- 0.06: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.00: Generate connectivity array 0.01: 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 0.00: Analyse other restraints etc. 0.18: 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 0.22: Structure factors and derivatives 0.17: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.00: Apply other restraints 0.06: Solve l.s. equations 0.00: Generate HTAB table 0.02: Other dependent quantities, CIF, tables 0.03: Analysis of variance 0.01: Merge reflections for Fourier and .fcf 0.01: Fourier summations 0.02: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2008lsh005 finished at 19:41:52 Total CPU time: 0.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++