+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - MSDOS 32-BIT VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-1 + + s92 started at 15:33:10 on 10-Sep-1999 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL s92 in P2(1)/c CELL 0.71073 11.754 13.880 7.205 90.00 107.18 90.00 ZERR 4.00 0.002 0.003 0.001 0.00 0.03 0.00 LATT 1 SYMM -X, .5+Y, .5-Z SFAC C H N O S UNIT 48 48 8 8 4 V = 1123.02 F(000) = 520.0 Mu = 0.28 mm-1 Cell Wt = 993.18 Rho = 1.469 ACTA FMAP 2 L.S. 4 PLAN 5 WGHT 0.061600 0.112700 FVAR 0.38711 S1 5 0.23319 0.02773 0.00906 11.00000 0.01857 0.02276 = 0.02527 0.00254 0.00696 0.00155 O1 4 0.21904 -0.07562 -0.00361 11.00000 0.02316 0.02108 = 0.04098 0.00636 0.00972 -0.00034 O2 4 0.21808 0.07274 0.17972 11.00000 0.02588 0.03988 = 0.02233 0.00007 0.00759 0.00168 N1 3 0.36209 0.04621 -0.01595 11.00000 0.01899 0.02072 = 0.03095 0.00125 0.00723 0.00164 N2 3 0.52131 0.13905 -0.01937 11.00000 0.01956 0.01902 = 0.02331 0.00049 0.00596 0.00178 C1 1 -0.05043 0.14997 -0.50490 11.00000 0.02996 0.03014 = 0.02803 0.00348 -0.00106 -0.00162 C2 1 0.05609 0.11936 -0.52992 11.00000 0.03586 0.03483 = 0.02383 0.00273 0.01031 -0.00351 C3 1 0.14408 0.08236 -0.37403 11.00000 0.02527 0.02774 = 0.02818 -0.00080 0.01150 -0.00040 C4 1 0.12572 0.07880 -0.19278 11.00000 0.01983 0.01820 = 0.02333 -0.00122 0.00595 -0.00083 C5 1 0.01948 0.11034 -0.16645 11.00000 0.02273 0.02900 = 0.02717 -0.00240 0.00836 0.00247 C6 1 -0.06894 0.14529 -0.32514 11.00000 0.02328 0.03245 = 0.03377 -0.00228 0.00401 0.00417 C7 1 0.40682 0.13647 -0.01403 11.00000 0.01820 0.02329 = 0.01897 0.00183 0.00434 0.00200 C8 1 0.35225 0.22679 -0.00998 11.00000 0.02001 0.02676 = 0.01975 0.00019 0.00490 0.00320 C9 1 0.41315 0.30988 -0.01643 11.00000 0.02475 0.02301 = 0.01784 -0.00142 0.00279 0.00409 C10 1 0.53161 0.30966 -0.02609 11.00000 0.02475 0.02270 = 0.01529 -0.00058 0.00200 -0.00057 C11 1 0.58225 0.22150 -0.02525 11.00000 0.01827 0.02533 = 0.02198 -0.00060 0.00391 -0.00125 C12 1 0.59788 0.40051 -0.03549 11.00000 0.02806 0.02450 = 0.03001 -0.00177 0.00395 -0.00274 H1 2 -0.11184 0.17636 -0.61660 11.00000 0.02693 H2A 2 0.55875 0.07903 -0.01242 11.00000 0.03848 H2 2 0.06945 0.11979 -0.65594 11.00000 0.04215 H3 2 0.21416 0.05957 -0.39272 11.00000 0.02732 H5 2 0.00784 0.10702 -0.04005 11.00000 0.02553 H6 2 -0.14394 0.16972 -0.30617 11.00000 0.03860 H8 2 0.27058 0.22804 -0.00418 11.00000 0.02532 H9 2 0.37724 0.36922 -0.01211 11.00000 0.02808 H11 2 0.65918 0.21283 -0.03198 11.00000 0.02765 H12 2 0.61974 0.43490 0.08881 11.00000 0.03859 H13 2 0.66791 0.38778 -0.07742 11.00000 0.05280 H14 2 0.54959 0.44967 -0.12786 11.00000 0.03971 HKLF 4 1 0.0000 0.0000 1.0000 0.0000-1.0000 0.0000 1.0000 0.0000 0.0000 Covalent radii and connectivity table for s92 in P2(1)/c C 0.770 H 0.320 N 0.700 O 0.660 S 1.030 S1 - O2 O1 N1 C4 O1 - S1 O2 - S1 N1 - C7 S1 N2 - C11 C7 C1 - C6 C2 C2 - C3 C1 C3 - C2 C4 C4 - C3 C5 S1 C5 - C6 C4 C6 - C1 C5 C7 - N1 N2 C8 C8 - C9 C7 C9 - C8 C10 C10 - C11 C9 C12 C11 - N2 C10 C12 - C10 h k l Fo^2 Sigma Why rejected 0 0 1 2.32 0.23 observed but should be systematically absent 0 0 1 1.48 0.23 observed but should be systematically absent 0 0 1 2.19 0.37 observed but should be systematically absent 8740 Reflections read, of which 222 rejected -13 =< h =< 13, -16 =< k =< 16, -8 =< l =< 8, Max. 2-theta = 50.09 3 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 1 0 0 11.46 0.08 4 23.87 1 1 0 124.88 2.06 5 31.60 0 8 7 1.29 0.75 3 5.53 3 Inconsistent equivalents 1983 Unique reflections, of which 0 suppressed R(int) = 0.0671 R(sigma) = 0.0499 Friedel opposites merged Maximum memory for data reduction = 1520 / 19683 Least-squares cycle 1 Maximum vector length = 511 Memory required = 1998 / 251368 wR2 = 0.1080 before cycle 1 for 1983 data and 202 / 202 parameters GooF = S = 1.075; Restrained GooF = 1.075 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0616 * P )^2 + 0.11 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.38711 0.00111 -0.003 OSF Mean shift/esd = 0.005 Maximum = -0.092 for y S1 Max. shift = 0.000 A for N1 Max. dU = 0.000 for H14 Least-squares cycle 2 Maximum vector length = 511 Memory required = 1998 / 251368 wR2 = 0.1080 before cycle 2 for 1983 data and 202 / 202 parameters GooF = S = 1.075; Restrained GooF = 1.075 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0616 * P )^2 + 0.11 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.38711 0.00111 -0.002 OSF Mean shift/esd = 0.002 Maximum = -0.031 for y S1 Max. shift = 0.000 A for N1 Max. dU = 0.000 for H5 Least-squares cycle 3 Maximum vector length = 511 Memory required = 1998 / 251368 wR2 = 0.1080 before cycle 3 for 1983 data and 202 / 202 parameters GooF = S = 1.075; Restrained GooF = 1.075 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0616 * P )^2 + 0.11 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.38711 0.00111 0.000 OSF Mean shift/esd = 0.000 Maximum = -0.001 for z H9 Max. shift = 0.000 A for H9 Max. dU = 0.000 for H14 Least-squares cycle 4 Maximum vector length = 511 Memory required = 1998 / 251368 wR2 = 0.1080 before cycle 4 for 1983 data and 202 / 202 parameters GooF = S = 1.075; Restrained GooF = 1.075 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0616 * P )^2 + 0.11 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.38711 0.00111 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for z C11 Max. shift = 0.000 A for H11 Max. dU = 0.000 for H13 Largest correlation matrix elements 0.559 U11 S1 / OSF s92 in P2(1)/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq S1 0.23319 0.02773 0.00906 1.00000 0.01857 0.02276 0.02527 0.00254 0.00696 0.00155 0.02209 0.00095 0.00004 0.00004 0.00007 0.00000 0.00031 0.00033 0.00032 0.00020 0.00022 0.00020 0.00020 O1 0.21904 -0.07562 -0.00361 1.00000 0.02316 0.02107 0.04098 0.00636 0.00972 -0.00034 0.02835 0.00281 0.00012 0.00010 0.00021 0.00000 0.00077 0.00087 0.00090 0.00063 0.00065 0.00061 0.00038 O2 0.21808 0.07274 0.17972 1.00000 0.02588 0.03988 0.02233 0.00007 0.00759 0.00168 0.02926 0.00275 0.00012 0.00011 0.00019 0.00000 0.00078 0.00099 0.00077 0.00062 0.00060 0.00066 0.00038 N1 0.36209 0.04621 -0.01595 1.00000 0.01899 0.02072 0.03095 0.00125 0.00723 0.00164 0.02358 0.00331 0.00014 0.00012 0.00024 0.00000 0.00093 0.00094 0.00096 0.00072 0.00074 0.00071 0.00041 N2 0.52131 0.13905 -0.01937 1.00000 0.01956 0.01902 0.02331 0.00049 0.00596 0.00178 0.02071 0.00315 0.00014 0.00013 0.00023 0.00000 0.00089 0.00099 0.00089 0.00071 0.00068 0.00073 0.00040 C1 -0.05043 0.14997 -0.50490 1.00000 0.02996 0.03014 0.02803 0.00348 -0.00106 -0.00162 0.03145 0.00425 0.00020 0.00017 0.00032 0.00000 0.00120 0.00135 0.00120 0.00098 0.00097 0.00099 0.00053 C2 0.05609 0.11936 -0.52992 1.00000 0.03586 0.03483 0.02383 0.00273 0.01031 -0.00351 0.03119 0.00441 0.00020 0.00017 0.00032 0.00000 0.00129 0.00139 0.00118 0.00093 0.00099 0.00104 0.00053 C3 0.14408 0.08236 -0.37403 1.00000 0.02527 0.02774 0.02818 -0.00080 0.01150 -0.00040 0.02628 0.00410 0.00019 0.00016 0.00030 0.00000 0.00115 0.00125 0.00119 0.00088 0.00094 0.00095 0.00050 C4 0.12572 0.07880 -0.19278 1.00000 0.01983 0.01820 0.02333 -0.00122 0.00595 -0.00083 0.02055 0.00371 0.00017 0.00014 0.00027 0.00000 0.00099 0.00111 0.00106 0.00078 0.00082 0.00080 0.00045 C5 0.01948 0.11034 -0.16645 1.00000 0.02273 0.02900 0.02717 -0.00240 0.00836 0.00247 0.02608 0.00411 0.00017 0.00016 0.00031 0.00000 0.00109 0.00126 0.00118 0.00087 0.00092 0.00092 0.00049 C6 -0.06894 0.14529 -0.32514 1.00000 0.02328 0.03245 0.03377 -0.00228 0.00401 0.00417 0.03079 0.00424 0.00019 0.00017 0.00031 0.00000 0.00116 0.00137 0.00126 0.00097 0.00095 0.00095 0.00053 C7 0.40682 0.13647 -0.01403 1.00000 0.01820 0.02329 0.01897 0.00183 0.00434 0.00200 0.02040 0.00372 0.00016 0.00015 0.00027 0.00000 0.00103 0.00116 0.00099 0.00081 0.00078 0.00084 0.00045 C8 0.35225 0.22679 -0.00998 1.00000 0.02001 0.02676 0.01975 0.00019 0.00490 0.00320 0.02238 0.00390 0.00018 0.00015 0.00028 0.00000 0.00103 0.00120 0.00101 0.00081 0.00082 0.00090 0.00046 C9 0.41315 0.30988 -0.01643 1.00000 0.02475 0.02301 0.01784 -0.00142 0.00279 0.00409 0.02262 0.00386 0.00018 0.00016 0.00027 0.00000 0.00108 0.00120 0.00103 0.00084 0.00083 0.00096 0.00046 C10 0.53161 0.30966 -0.02609 1.00000 0.02475 0.02270 0.01529 -0.00058 0.00200 -0.00057 0.02176 0.00382 0.00018 0.00015 0.00027 0.00000 0.00107 0.00116 0.00097 0.00079 0.00081 0.00086 0.00046 C11 0.58225 0.22150 -0.02525 1.00000 0.01827 0.02533 0.02198 -0.00060 0.00391 -0.00125 0.02230 0.00384 0.00018 0.00015 0.00028 0.00000 0.00105 0.00122 0.00104 0.00081 0.00082 0.00089 0.00046 C12 0.59788 0.40051 -0.03549 1.00000 0.02806 0.02450 0.03001 -0.00177 0.00395 -0.00274 0.02852 0.00437 0.00020 0.00017 0.00035 0.00000 0.00120 0.00126 0.00127 0.00101 0.00101 0.00099 0.00051 H1 -0.11184 0.17636 -0.61660 1.00000 0.02693 0.04336 0.00194 0.00157 0.00321 0.00000 0.00559 H2A 0.55875 0.07903 -0.01242 1.00000 0.03848 0.04616 0.00220 0.00195 0.00341 0.00000 0.00673 H2 0.06945 0.11979 -0.65594 1.00000 0.04215 0.04671 0.00203 0.00184 0.00369 0.00000 0.00667 H3 0.21416 0.05957 -0.39272 1.00000 0.02732 0.04156 0.00197 0.00165 0.00304 0.00000 0.00571 H5 0.00784 0.10702 -0.04005 1.00000 0.02553 0.04075 0.00168 0.00158 0.00336 0.00000 0.00537 H6 -0.14394 0.16972 -0.30617 1.00000 0.03860 0.04598 0.00219 0.00178 0.00324 0.00000 0.00648 H8 0.27058 0.22804 -0.00418 1.00000 0.02532 0.04030 0.00186 0.00158 0.00283 0.00000 0.00561 H9 0.37724 0.36922 -0.01211 1.00000 0.02808 0.04292 0.00193 0.00182 0.00308 0.00000 0.00589 H11 0.65918 0.21283 -0.03198 1.00000 0.02765 0.04305 0.00204 0.00160 0.00305 0.00000 0.00576 H12 0.61974 0.43490 0.08881 1.00000 0.03859 0.05095 0.00201 0.00186 0.00373 0.00000 0.00649 H13 0.66791 0.38778 -0.07742 1.00000 0.05280 0.05138 0.00242 0.00204 0.00385 0.00000 0.00753 H14 0.54959 0.44967 -0.12786 1.00000 0.03971 0.04865 0.00219 0.00197 0.00357 0.00000 0.00661 Final Structure Factor Calculation for s92 in P2(1)/c Total number of l.s. parameters = 202 Maximum vector length = 511 Memory required = 1796 / 24017 wR2 = 0.1080 before cycle 5 for 1983 data and 0 / 202 parameters GooF = S = 1.075; Restrained GooF = 1.075 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0616 * P )^2 + 0.11 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0396 for 1596 Fo > 4sig(Fo) and 0.0527 for all 1983 data wR2 = 0.1080, GooF = S = 1.075, Restrained GooF = 1.075 for all data Occupancy sum of asymmetric unit = 17.00 for non-hydrogen and 12.00 for hydrogen atoms Principal mean square atomic displacements U 0.0269 0.0215 0.0180 S1 0.0433 0.0231 0.0186 O1 0.0401 0.0257 0.0220 O2 0.0314 0.0215 0.0179 N1 0.0236 0.0211 0.0175 N2 0.0440 0.0291 0.0213 C1 0.0394 0.0325 0.0216 C2 0.0301 0.0275 0.0213 C3 0.0238 0.0201 0.0177 C4 0.0314 0.0263 0.0205 C5 0.0401 0.0307 0.0215 C6 0.0242 0.0203 0.0168 C7 0.0282 0.0205 0.0185 C8 0.0308 0.0199 0.0171 C9 0.0278 0.0227 0.0147 C10 0.0255 0.0237 0.0176 C11 0.0357 0.0278 0.0220 C12 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.013 0.028 0.043 0.060 0.080 0.101 0.130 0.163 0.237 1.000 Number in group 200. 197. 202. 200. 193. 197. 205. 195. 194. 200. GooF 0.875 0.927 1.152 1.172 1.204 1.197 0.982 0.949 1.102 1.129 K 2.224 0.926 0.946 0.987 0.952 0.982 0.999 1.010 1.032 1.005 Resolution(A) 0.84 0.87 0.90 0.95 1.00 1.06 1.14 1.26 1.43 1.80 inf Number in group 208. 195. 194. 199. 199. 199. 197. 198. 194. 200. GooF 1.034 0.946 0.903 0.987 0.954 1.097 0.994 0.809 1.219 1.596 K 0.960 1.034 1.022 1.035 1.046 1.032 1.059 1.027 1.038 0.958 R1 0.115 0.080 0.076 0.068 0.049 0.048 0.038 0.032 0.035 0.045 Recommended weighting scheme: WGHT 0.0616 0.1127 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 3 0 23.95 12.54 4.67 0.029 2.91 6 14 1 35.09 88.94 4.00 0.076 0.85 6 8 5 55.24 107.05 3.95 0.084 0.85 -2 0 4 18.95 1.43 3.70 0.010 1.80 3 1 1 20.58 12.20 3.62 0.028 2.88 1 0 0 76.48 673.74 3.62 0.210 11.23 -5 4 1 174.58 134.31 3.53 0.094 1.95 -4 5 1 494.62 383.11 3.47 0.158 2.01 -2 6 2 19.36 7.95 3.44 0.023 1.92 6 12 3 2.01 33.93 3.43 0.047 0.86 -6 1 1 113.96 87.08 3.38 0.075 1.94 -2 5 2 32.10 16.79 3.28 0.033 2.15 2 0 0 335.90 426.76 3.24 0.167 5.61 -3 2 4 54.64 72.21 3.24 0.069 1.72 0 2 4 27.25 38.97 3.23 0.050 1.67 -4 11 1 77.56 111.05 3.20 0.085 1.16 -4 3 1 132.74 170.59 3.18 0.105 2.47 4 4 0 11.64 19.54 3.12 0.036 2.18 -10 3 3 179.28 232.46 3.07 0.123 1.12 -12 1 3 68.19 99.15 2.91 0.080 0.97 -3 2 2 409.01 502.43 2.91 0.181 2.77 2 3 1 321.85 395.62 2.89 0.161 2.95 -4 5 4 156.32 124.95 2.87 0.090 1.46 -3 0 4 1107.70 845.79 2.85 0.235 1.78 -7 7 7 144.90 193.87 2.84 0.112 0.88 4 8 0 61.64 82.65 2.82 0.073 1.48 7 8 1 13.63 27.37 2.82 0.042 1.12 -7 1 2 110.52 88.52 2.81 0.076 1.64 1 12 1 102.15 133.77 2.70 0.093 1.13 -10 2 2 36.05 48.43 2.70 0.056 1.16 3 5 1 53.50 39.95 2.69 0.051 2.02 4 0 0 221.69 275.85 2.67 0.134 2.81 4 1 3 84.39 108.79 2.62 0.084 1.55 8 4 1 58.85 76.78 2.59 0.071 1.22 -7 12 1 40.02 16.89 2.59 0.033 0.95 3 4 1 16.25 8.95 2.58 0.024 2.24 12 1 0 73.52 99.39 2.55 0.081 0.93 6 13 1 67.97 103.29 2.49 0.082 0.90 3 7 2 39.69 52.47 2.44 0.059 1.48 -12 2 2 37.06 55.14 2.42 0.060 0.97 2 0 2 173.75 128.03 2.41 0.091 2.61 1 5 5 40.05 52.37 2.41 0.058 1.19 -3 7 1 22.14 12.80 2.39 0.029 1.76 -4 1 1 3283.73 3857.30 2.38 0.502 2.86 4 4 2 57.19 45.15 2.38 0.054 1.68 2 6 2 112.97 93.25 2.37 0.078 1.73 -10 10 3 1255.64 971.23 2.37 0.252 0.89 -11 1 2 269.43 324.69 2.36 0.146 1.07 0 14 0 7.59 37.18 2.35 0.049 0.99 -2 3 1 1371.08 1613.28 2.34 0.324 3.45 Bond lengths and angles S1 - Distance Angles O2 1.4362 (0.0015) O1 1.4439 (0.0016) 116.44 (0.08) N1 1.5986 (0.0017) 112.81 (0.09) 104.34 (0.09) C4 1.7686 (0.0020) 106.90 (0.09) 107.77 (0.09) 108.27 (0.09) S1 - O2 O1 N1 O1 - Distance Angles S1 1.4439 (0.0016) O1 - O2 - Distance Angles S1 1.4362 (0.0015) O2 - N1 - Distance Angles C7 1.3571 (0.0026) S1 1.5986 (0.0017) 121.62 (0.14) N1 - C7 N2 - Distance Angles C11 1.3574 (0.0026) C7 1.3580 (0.0025) 124.03 (0.18) N2 - C11 C1 - Distance Angles C6 1.3767 (0.0031) C2 1.3835 (0.0033) 120.58 (0.20) C1 - C6 C2 - Distance Angles C3 1.3815 (0.0031) C1 1.3835 (0.0033) 119.81 (0.20) C2 - C3 C3 - Distance Angles C2 1.3815 (0.0031) C4 1.3860 (0.0028) 119.46 (0.20) C3 - C2 C4 - Distance Angles C3 1.3860 (0.0028) C5 1.3882 (0.0027) 120.94 (0.19) S1 1.7686 (0.0020) 121.13 (0.15) 117.83 (0.15) C4 - C3 C5 C5 - Distance Angles C6 1.3859 (0.0029) C4 1.3882 (0.0027) 118.90 (0.20) C5 - C6 C6 - Distance Angles C1 1.3767 (0.0031) C5 1.3859 (0.0029) 120.28 (0.20) C6 - C1 C7 - Distance Angles N1 1.3571 (0.0026) N2 1.3580 (0.0025) 114.09 (0.17) C8 1.4124 (0.0028) 129.99 (0.18) 115.92 (0.18) C7 - N1 N2 C8 - Distance Angles C9 1.3654 (0.0029) C7 1.4124 (0.0028) 120.21 (0.19) C8 - C9 C9 - Distance Angles C8 1.3654 (0.0029) C10 1.4145 (0.0029) 122.23 (0.20) C9 - C8 C10 - Distance Angles C11 1.3599 (0.0029) C9 1.4145 (0.0029) 115.96 (0.19) C12 1.4942 (0.0030) 121.75 (0.19) 122.29 (0.19) C10 - C11 C9 C11 - Distance Angles N2 1.3574 (0.0026) C10 1.3599 (0.0029) 121.63 (0.19) C11 - N2 C12 - Distance Angles C10 1.4942 (0.0030) C12 - FMAP and GRID set by program FMAP 2 3 11 GRID -3.125 -2 -2 3.125 2 2 R1 = 0.0522 for 1983 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.24 at 0.2072 0.9795 0.1641 [ 1.30 A from O2 ] Deepest hole -0.55 at 0.1902 0.0186 0.0654 [ 0.75 A from S1 ] Mean = 0.00, Rms deviation from mean = 0.07 e/A^3, Highest memory used = 2000 / 16478 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.2072 -0.0205 0.1641 1.00000 0.05 0.24 1.30 O2 1.41 S1 1.47 O1 2.36 H12 Q2 1 0.2230 -0.1197 0.1771 1.00000 0.05 0.21 1.43 O1 1.65 H6 2.23 H12 2.35 H11 Q3 1 0.1123 -0.0336 -0.2049 1.00000 0.05 0.20 1.57 C4 1.72 O1 1.96 S1 2.12 C3 Q4 1 0.2107 0.1319 -0.0038 1.00000 0.05 0.20 1.47 S1 1.51 H8 1.54 O2 1.61 C4 Q5 1 0.7048 0.2058 -0.0227 1.00000 0.05 0.19 0.53 H11 1.45 C11 2.00 O1 2.35 N2 Shortest distances between peaks (including symmetry equivalents) 1 2 1.39 2 5 1.99 1 4 2.44 1 3 2.57 3 4 2.78 2 3 2.93 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 0.00: 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 0.00: Analyse other restraints etc. 0.60: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.00: Set up l.s. refinement 0.00: Generate idealized H-atoms 2.58: Structure factors and derivatives 4.95: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.00: Apply other restraints 0.66: Solve l.s. equations 0.00: Generate HTAB table 0.05: Other dependent quantities, CIF, tables 0.28: Analysis of variance 0.17: Merge reflections for Fourier and .fcf 0.22: Fourier summations 0.00: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 15:33:20 Total elapsed time: 9.7 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++