+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + s92 started at 11:20:10 on 03-Aug-2004 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL DIRDIF output for 00MAU003 in P2(1)/c CELL 0.71073 6.9169 21.8533 6.7218 90.000 110.786 90.000 ZERR 2.00 0.0014 0.0044 0.0013 0.000 0.030 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H N O CL PT UNIT 24 36 12 12 4 2 V = 949.92 F(000) = 584.0 Mu = 7.71 mm-1 Cell Wt = 1216.63 Rho = 2.127 FMAP 2 PLAN 10 BOND L.S. 4 OMIT -3 55 OMIT -2 4 1 SIZE 0.2 0.2 0.2 TEMP -123 WGHT 0.0863 0.7667 EXTI 0.021352 FVAR 0.64200 PT1 6 0.000000 0.000000 0.000000 10.50000 0.01247 0.01536 = 0.00753 0.00085 -0.00124 0.00043 CL1 5 0.063296 0.060482 0.294974 11.00000 0.02579 0.02788 = 0.01262 -0.00479 -0.00093 0.00212 O1 4 -0.405660 0.101628 -0.843050 11.00000 0.02172 0.03745 = 0.02272 -0.00608 -0.00471 0.00231 AFIX 147 H1 2 -0.297986 0.080138 -0.801523 11.00000 -1.50000 AFIX 0 O2 4 0.039687 0.243671 -0.516244 11.00000 0.04224 0.03548 = 0.03840 0.02064 0.00052 -0.00215 O3 4 0.329256 0.206422 -0.302486 11.00000 0.02777 0.03660 = 0.02495 0.00173 0.00653 -0.00529 N1 3 -0.036066 0.075248 -0.180534 11.00000 0.01960 0.01680 = 0.00967 0.00231 0.00134 0.00057 N2 3 -0.177118 0.147740 -0.410305 11.00000 0.02112 0.02197 = 0.01046 0.00087 -0.00183 0.00448 N3 3 0.140292 0.205140 -0.386097 11.00000 0.02951 0.02293 = 0.01742 -0.00026 0.00449 -0.00366 C1 1 -0.212587 0.097740 -0.315935 11.00000 0.02046 0.02410 = 0.00768 -0.00052 -0.00305 0.00088 C2 1 -0.420306 0.071133 -0.351324 11.00000 0.01617 0.02860 = 0.02242 0.00216 0.00112 0.00122 AFIX 137 H2A 2 -0.405477 0.034932 -0.261048 11.00000 -1.50000 H2B 2 -0.485608 0.059385 -0.501070 11.00000 -1.50000 H2C 2 -0.506567 0.101565 -0.315151 11.00000 -1.50000 AFIX 0 C3 1 -0.340885 0.181983 -0.576694 11.00000 0.02630 0.02574 = 0.01699 0.00831 0.00006 0.01197 AFIX 23 H3A 2 -0.313022 0.226405 -0.555750 11.00000 -1.20000 H3B 2 -0.476057 0.173721 -0.562343 11.00000 -1.20000 AFIX 0 C4 1 -0.351914 0.164121 -0.800023 11.00000 0.02715 0.03722 = 0.01294 0.00435 -0.00064 0.00491 AFIX 23 H4A 2 -0.456001 0.189950 -0.905956 11.00000 -1.20000 H4B 2 -0.216143 0.171726 -0.813842 11.00000 -1.20000 AFIX 0 C5 1 0.034296 0.156996 -0.330948 11.00000 0.02248 0.02192 = 0.01491 -0.00095 0.00584 -0.00017 C6 1 0.120705 0.112112 -0.184355 11.00000 0.01571 0.02151 = 0.01215 -0.00358 -0.00104 -0.00287 AFIX 43 H6 2 0.263169 0.107592 -0.101120 11.00000 -1.20000 HKLF 4 1.0 0.00 0.00 1.00 0.00 -1.00 0.00 1.00 0.00 0.00 Covalent radii and connectivity table for DIRDIF output for 00MAU003 in P2(1)/c C 0.770 H 0.320 N 0.700 O 0.660 CL 0.990 PT 1.370 Pt1 - N1 N1_$1 Cl1_$1 Cl1 Cl1 - Pt1 O1 - C4 O2 - N3 O3 - N3 N1 - C1 C6 Pt1 N2 - C1 C5 C3 N3 - O3 O2 C5 C1 - N2 N1 C2 C2 - C1 C3 - N2 C4 C4 - O1 C3 C5 - C6 N2 N3 C6 - N1 C5 Operators for generating equivalent atoms: $1 -x, -y, -z h k l Fo^2 Sigma Why rejected -1 0 1 7.19 1.03 observed but should be systematically absent -1 0 1 7.24 0.66 observed but should be systematically absent -2 0 1 9.58 2.21 observed but should be systematically absent -5 0 1 14.96 3.74 observed but should be systematically absent 1 0 3 25.22 5.05 observed but should be systematically absent 5001 Reflections read, of which 93 rejected -8 =< h =< 8, -28 =< k =< 25, -8 =< l =< 8, Max. 2-theta = 54.98 5 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) -2 3 2 810.97 19.59 3 121.52 -6 12 2 1959.42 73.37 2 423.34 -2 12 3 506.10 13.08 3 81.04 -6 2 4 2685.11 88.22 2 508.22 -7 4 4 1803.56 61.72 2 387.34 -6 1 5 2539.65 78.67 2 747.26 -6 2 5 184.20 7.23 2 49.99 -7 7 5 609.22 27.20 2 146.23 -6 2 6 1096.51 43.12 2 277.20 9 Inconsistent equivalents 2123 Unique reflections, of which 0 suppressed R(int) = 0.0439 R(sigma) = 0.0444 Friedel opposites merged Maximum memory for data reduction = 1349 / 21121 Special position constraints for Pt1 x = 0.0000 y = 0.0000 z = 0.0000 sof = 0.50000 Input constraints retained (at least in part) for sof Default effective X-H distances for T = -123.0 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 = 1695 / 163215 wR2 = 0.1261 before cycle 1 for 2123 data and 127 / 127 parameters GooF = S = 1.088; Restrained GooF = 1.088 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0863 * P )^2 + 0.77 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.64343 0.00325 0.439 OSF 2 0.02193 0.00183 0.319 EXTI Mean shift/esd = 0.131 Maximum = 0.780 for x C2 Max. shift = 0.014 A for H1 Max. dU = 0.000 for N3 Least-squares cycle 2 Maximum vector length = 511 Memory required = 1695 / 163215 wR2 = 0.1259 before cycle 2 for 2123 data and 127 / 127 parameters GooF = S = 1.086; Restrained GooF = 1.086 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0863 * P )^2 + 0.77 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.64390 0.00326 0.144 OSF 2 0.02216 0.00185 0.120 EXTI Mean shift/esd = 0.051 Maximum = 0.333 for x C2 Max. shift = 0.008 A for H1 Max. dU = 0.000 for N3 Least-squares cycle 3 Maximum vector length = 511 Memory required = 1695 / 163215 wR2 = 0.1258 before cycle 3 for 2123 data and 127 / 127 parameters GooF = S = 1.086; Restrained GooF = 1.086 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0863 * P )^2 + 0.77 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.64390 0.00326 0.002 OSF 2 0.02216 0.00186 0.003 EXTI Mean shift/esd = 0.008 Maximum = 0.050 for x O3 Max. shift = 0.002 A for H1 Max. dU = 0.000 for O3 Least-squares cycle 4 Maximum vector length = 511 Memory required = 1695 / 163215 wR2 = 0.1258 before cycle 4 for 2123 data and 127 / 127 parameters GooF = S = 1.086; Restrained GooF = 1.086 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0863 * P )^2 + 0.77 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.64391 0.00326 0.001 OSF 2 0.02216 0.00186 0.000 EXTI Mean shift/esd = 0.003 Maximum = 0.017 for x O2 Max. shift = 0.001 A for H1 Max. dU = 0.000 for N3 Largest correlation matrix elements 0.758 EXTI / OSF 0.689 U11 Pt1 / OSF 0.526 U13 Pt1 / U11 Pt1 0.715 U22 Pt1 / OSF 0.579 U13 O2 / U33 O2 0.508 U13 Pt1 / U33 Pt1 0.715 U33 Pt1 / OSF -0.571 U12 O2 / y O2 Idealized hydrogen atom generation before cycle 5 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H1 -0.2988 0.0799 -0.7982 147 0.840 0.000 O1 C4 H1 H2A -0.4047 0.0349 -0.2614 137 0.980 0.000 C2 C1 H2A H2B -0.4845 0.0594 -0.5014 137 0.980 0.000 C2 C1 H2A H2C -0.5060 0.1015 -0.3157 137 0.980 0.000 C2 C1 H2A H3A -0.3125 0.2264 -0.5560 23 0.990 0.000 C3 N2 C4 H3B -0.4756 0.1737 -0.5628 23 0.990 0.000 C3 N2 C4 H4A -0.4549 0.1901 -0.9062 23 0.990 0.000 C4 O1 C3 H4B -0.2153 0.1716 -0.8138 23 0.990 0.000 C4 O1 C3 H6 0.2635 0.1076 -0.1016 43 0.950 0.000 C6 N1 C5 DIRDIF output for 00MAU003 in P2(1)/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq Pt1 0.00000 0.00000 0.00000 0.50000 0.01257 0.01547 0.00765 0.00085 -0.00120 0.00043 0.01319 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00027 0.00027 0.00006 0.00017 0.00006 0.00021 Cl1 0.06325 0.06048 0.29499 1.00000 0.02572 0.02805 0.01280 -0.00476 -0.00086 0.00213 0.02428 0.00226 0.00018 0.00006 0.00020 0.00000 0.00060 0.00061 0.00060 0.00046 0.00046 0.00048 0.00033 O1 -0.40589 0.10165 -0.84298 1.00000 0.02179 0.03780 0.02275 -0.00630 -0.00478 0.00290 0.03088 0.00669 0.00054 0.00017 0.00057 0.00000 0.00170 0.00207 0.00187 0.00150 0.00146 0.00152 0.00084 H1 -0.29883 0.07995 -0.79820 1.00000 0.04632 0.00000 0.00000 O2 0.03962 0.24370 -0.51619 1.00000 0.04235 0.03541 0.03829 0.02033 0.00064 -0.00112 0.04238 0.00993 0.00083 0.00028 0.00067 0.00000 0.00219 0.00277 0.00274 0.00180 0.00208 0.00236 0.00120 O3 0.32975 0.20643 -0.30269 1.00000 0.02799 0.03692 0.02528 0.00226 0.00641 -0.00550 0.03089 0.00732 0.00055 0.00017 0.00060 0.00000 0.00197 0.00206 0.00199 0.00166 0.00158 0.00160 0.00084 N1 -0.03641 0.07527 -0.18055 1.00000 0.01980 0.01713 0.00978 0.00225 0.00115 0.00060 0.01668 0.00821 0.00059 0.00017 0.00065 0.00000 0.00188 0.00184 0.00195 0.00148 0.00159 0.00147 0.00079 N2 -0.17672 0.14777 -0.41039 1.00000 0.02140 0.02220 0.01047 0.00084 -0.00158 0.00501 0.01998 0.00755 0.00059 0.00018 0.00058 0.00000 0.00192 0.00186 0.00176 0.00143 0.00149 0.00155 0.00081 N3 0.14008 0.20519 -0.38608 1.00000 0.03023 0.02313 0.01762 -0.00037 0.00447 -0.00375 0.02475 0.00786 0.00064 0.00018 0.00063 0.00000 0.00228 0.00208 0.00198 0.00154 0.00177 0.00171 0.00091 C1 -0.21277 0.09768 -0.31593 1.00000 0.02083 0.02403 0.00777 -0.00067 -0.00269 0.00119 0.01964 0.00871 0.00071 0.00020 0.00066 0.00000 0.00213 0.00222 0.00197 0.00160 0.00169 0.00185 0.00094 C2 -0.41948 0.07113 -0.35161 1.00000 0.01651 0.02870 0.02239 0.00212 0.00099 0.00136 0.02413 0.00971 0.00071 0.00022 0.00081 0.00000 0.00209 0.00255 0.00242 0.00189 0.00185 0.00192 0.00101 H2A -0.40470 0.03492 -0.26138 1.00000 0.03620 0.00000 0.00000 H2B -0.48446 0.05938 -0.50139 1.00000 0.03620 0.00000 0.00000 H2C -0.50601 0.10152 -0.31567 1.00000 0.03620 0.00000 0.00000 C3 -0.34038 0.18201 -0.57699 1.00000 0.02640 0.02602 0.01729 0.00799 -0.00025 0.01226 0.02541 0.01025 0.00078 0.00023 0.00076 0.00000 0.00246 0.00245 0.00239 0.00193 0.00196 0.00206 0.00105 H3A -0.31254 0.22643 -0.55599 1.00000 0.03049 0.00000 0.00000 H3B -0.47562 0.17374 -0.56280 1.00000 0.03049 0.00000 0.00000 C4 -0.35125 0.16419 -0.80021 1.00000 0.02718 0.03707 0.01322 0.00403 -0.00053 0.00533 0.02791 0.01036 0.00082 0.00025 0.00076 0.00000 0.00249 0.00296 0.00226 0.00194 0.00192 0.00212 0.00112 H4A -0.45493 0.19010 -0.90622 1.00000 0.03349 0.00000 0.00000 H4B -0.21528 0.17160 -0.81381 1.00000 0.03349 0.00000 0.00000 C5 0.03390 0.15705 -0.33085 1.00000 0.02249 0.02197 0.01515 -0.00083 0.00613 -0.00047 0.02002 0.00896 0.00071 0.00021 0.00069 0.00000 0.00232 0.00214 0.00224 0.00166 0.00184 0.00178 0.00094 C6 0.12099 0.11217 -0.18446 1.00000 0.01591 0.02171 0.01228 -0.00352 -0.00097 -0.00362 0.01825 0.00833 0.00068 0.00020 0.00065 0.00000 0.00198 0.00213 0.00202 0.00161 0.00164 0.00173 0.00090 H6 0.26354 0.10763 -0.10161 1.00000 0.02190 0.00000 0.00000 Final Structure Factor Calculation for DIRDIF output for 00MAU003 in P2(1)/c Total number of l.s. parameters = 127 Maximum vector length = 511 Memory required = 1568 / 25039 wR2 = 0.1258 before cycle 5 for 2123 data and 0 / 127 parameters GooF = S = 1.086; Restrained GooF = 1.086 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0863 * P )^2 + 0.77 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0433 for 1832 Fo > 4sig(Fo) and 0.0480 for all 2123 data wR2 = 0.1258, GooF = S = 1.086, Restrained GooF = 1.086 for all data Occupancy sum of asymmetric unit = 13.50 for non-hydrogen and 9.00 for hydrogen atoms Principal mean square atomic displacements U 0.0182 0.0155 0.0059 Pt1 0.0368 0.0255 0.0105 Cl1 0.0483 0.0316 0.0127 O1 0.0717 0.0392 0.0162 O2 0.0419 0.0268 0.0240 O3 0.0236 0.0176 0.0088 N1 0.0313 0.0203 0.0083 N2 0.0349 0.0220 0.0173 N3 0.0293 0.0235 0.0061 C1 0.0302 0.0280 0.0141 C2 0.0402 0.0285 0.0075 C3 0.0398 0.0331 0.0108 C4 0.0231 0.0220 0.0150 C5 0.0241 0.0226 0.0081 C6 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.016 0.033 0.053 0.087 0.191 0.239 0.281 0.328 0.401 1.000 Number in group 226. 200. 214. 209. 212. 217. 210. 210. 211. 214. GooF 1.105 1.164 0.947 1.091 1.162 1.110 1.096 0.928 1.072 1.157 K 1.275 1.035 0.995 0.990 0.986 0.999 1.024 1.017 1.015 1.011 Resolution(A) 0.77 0.80 0.83 0.87 0.92 0.97 1.05 1.14 1.31 1.65 inf Number in group 219. 217. 205. 214. 208. 217. 208. 210. 217. 208. GooF 1.194 0.960 1.033 0.928 0.951 0.893 1.071 1.055 1.210 1.449 K 0.981 1.002 1.025 1.027 1.047 1.031 1.045 1.021 0.996 0.993 R1 0.074 0.057 0.055 0.046 0.041 0.037 0.040 0.039 0.043 0.054 Recommended weighting scheme: WGHT 0.0862 0.7086 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) -2 6 2 7246.08 11971.05 4.68 0.480 2.22 0 4 0 3732.64 5812.42 4.11 0.335 5.46 -4 5 3 5235.34 7884.77 3.92 0.390 1.49 5 6 1 92.85 33.83 3.76 0.026 1.13 -3 3 2 397.86 611.02 3.74 0.109 2.08 1 10 0 2131.30 3120.94 3.69 0.245 2.07 -3 4 2 11238.63 16133.65 3.48 0.558 2.02 -6 4 6 5380.22 3745.89 3.42 0.269 0.92 -5 4 5 1364.36 956.33 3.39 0.136 1.10 -1 9 1 5035.96 7100.61 3.38 0.370 2.23 -5 4 4 6416.40 9134.15 3.32 0.420 1.21 2 6 7 54.47 153.32 3.27 0.054 0.78 3 3 0 16.13 4.25 3.23 0.009 2.07 -4 4 3 421.24 603.09 3.16 0.108 1.52 2 1 4 64.62 26.05 3.01 0.022 1.25 -5 1 4 332.03 235.09 3.01 0.067 1.23 -3 9 1 2305.11 3170.51 3.00 0.247 1.67 4 9 0 29.07 11.89 2.99 0.015 1.35 -5 5 5 4403.21 6047.34 2.96 0.341 1.09 -2 12 1 129.13 200.44 2.95 0.062 1.61 1 6 3 37.40 15.75 2.94 0.017 1.62 1 7 2 39.00 17.40 2.93 0.018 1.95 -4 8 1 11.02 0.01 2.91 0.000 1.46 -5 5 2 16.79 1.66 2.89 0.006 1.32 -1 4 5 24.74 0.35 2.88 0.003 1.29 -2 1 1 26253.14 35323.77 2.88 0.825 3.37 -5 0 6 5501.18 4115.53 2.85 0.282 1.01 0 10 0 8922.00 12024.70 2.84 0.481 2.19 -5 0 4 6678.73 5034.84 2.83 0.312 1.24 -2 8 2 15197.47 20428.92 2.83 0.628 1.96 -7 0 4 1375.07 974.94 2.83 0.137 0.96 -6 0 4 6515.65 4814.72 2.80 0.305 1.09 -5 6 4 3458.65 4628.87 2.79 0.299 1.17 -5 3 5 6814.79 5210.91 2.79 0.317 1.11 4 11 2 28.62 1.06 2.78 0.005 1.07 -6 6 6 5351.56 3916.89 2.69 0.275 0.91 2 10 5 78.97 21.86 2.67 0.021 0.95 0 27 1 3871.22 2954.27 2.65 0.239 0.80 -1 27 1 4670.03 3482.78 2.60 0.259 0.80 2 26 0 3418.26 2613.21 2.59 0.224 0.81 -6 1 4 501.41 377.77 2.59 0.085 1.09 -7 1 7 1190.72 1580.53 2.58 0.175 0.80 -5 5 8 46.79 1.54 2.56 0.005 0.80 -5 1 5 7822.94 6100.03 2.55 0.343 1.12 4 1 4 49.71 13.66 2.54 0.016 0.97 -1 11 1 9736.97 12694.00 2.54 0.495 1.87 -6 3 5 2882.01 3769.21 2.49 0.270 1.01 -5 2 1 38.63 17.45 2.49 0.018 1.36 -7 3 7 1804.62 2391.73 2.46 0.215 0.80 -5 2 6 4608.36 3540.87 2.46 0.261 1.00 Bond lengths and angles Pt1 - Distance Angles N1 2.0062 (0.0035) N1_$1 2.0062 (0.0035) 180.00 (0.12) Cl1_$1 2.2923 (0.0012) 90.29 (0.11) 89.71 (0.11) Cl1 2.2923 (0.0012) 89.71 (0.11) 90.29 (0.11) 180.00 (0.05) Pt1 - N1 N1_$1 Cl1_$1 Cl1 - Distance Angles Pt1 2.2923 (0.0012) Cl1 - O1 - Distance Angles C4 1.4199 (0.0066) O1 - O2 - Distance Angles N3 1.2348 (0.0061) O2 - O3 - Distance Angles N3 1.2305 (0.0054) O3 - N1 - Distance Angles C1 1.3298 (0.0058) C6 1.3627 (0.0059) 108.29 (0.37) Pt1 2.0062 (0.0035) 127.14 (0.31) 124.56 (0.30) N1 - C1 C6 N2 - Distance Angles C1 1.3326 (0.0061) C5 1.3771 (0.0060) 106.68 (0.36) C3 1.4818 (0.0055) 123.57 (0.41) 129.66 (0.41) N2 - C1 C5 N3 - Distance Angles O3 1.2305 (0.0054) O2 1.2348 (0.0061) 123.28 (0.47) C5 1.4062 (0.0061) 117.94 (0.41) 118.78 (0.45) N3 - O3 O2 C1 - Distance Angles N2 1.3326 (0.0061) N1 1.3298 (0.0058) 110.33 (0.41) C2 1.4816 (0.0067) 125.28 (0.41) 124.38 (0.40) C1 - N2 N1 C2 - Distance Angles C1 1.4816 (0.0067) C2 - C3 - Distance Angles N2 1.4818 (0.0055) C4 1.5260 (0.0068) 111.84 (0.39) C3 - N2 C4 - Distance Angles O1 1.4199 (0.0066) C3 1.5260 (0.0068) 111.19 (0.43) C4 - O1 C5 - Distance Angles C6 1.3683 (0.0062) N2 1.3771 (0.0060) 107.98 (0.40) N3 1.4062 (0.0061) 126.03 (0.42) 125.97 (0.41) C5 - C6 N2 C6 - Distance Angles N1 1.3627 (0.0059) C5 1.3683 (0.0062) 106.69 (0.39) C6 - N1 FMAP and GRID set by program FMAP 2 1 20 GRID -2.941 24 -2 2.941 1 2 R1 = 0.0480 for 2123 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 3.76 at -0.0016 0.4627 0.5054 [ 0.82 A from PT1 ] Deepest hole -3.21 at 0.0840 0.4879 0.6224 [ 0.86 A from PT1 ] Mean = 0.00, Rms deviation from mean = 0.29 e/A^3, Highest memory used = 1865 / 23896 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.0016 -0.0373 -0.0054 1.00000 0.05 3.76 0.82 PT1 1.45 N1 1.90 CL1 2.41 C6 Q2 1 -0.0636 0.0479 -0.1249 1.00000 0.05 2.14 0.76 N1 1.32 PT1 1.72 C1 2.03 C6 Q3 1 -0.0676 -0.0468 -0.1126 1.00000 0.05 1.92 1.26 PT1 1.27 CL1 1.94 N1 2.59 C6 Q4 1 -0.0036 -0.0006 -0.1755 1.00000 0.05 1.59 1.17 PT1 1.51 CL1 1.67 N1 2.58 C1 Q5 1 -0.0529 0.0625 -0.2985 1.00000 0.05 1.44 0.81 N1 1.32 C1 1.60 C6 2.08 N2 Q6 1 -0.1390 0.0390 -0.0952 1.00000 0.05 1.40 1.27 PT1 1.32 N1 1.78 H2A 1.89 C1 Q7 1 -0.1486 -0.0294 -0.0501 1.00000 0.05 1.29 1.16 PT1 1.91 N1 2.05 CL1 2.27 H6 Q8 1 -0.0569 0.1082 0.1751 1.00000 0.05 1.17 1.40 CL1 1.78 H4B 1.85 H1 2.38 O1 Q9 1 -0.0058 0.0819 0.0038 1.00000 0.05 1.16 1.19 N1 1.79 PT1 1.90 C6 1.90 CL1 Q10 1 -0.1142 0.0282 0.0723 1.00000 0.05 1.13 1.23 PT1 1.72 CL1 2.11 H1 2.21 N1 Shortest distances between peaks (including symmetry equivalents) 2 6 0.65 1 3 0.74 1 2 0.86 3 7 0.90 1 6 0.95 1 9 0.97 1 7 0.99 1 10 1.05 4 10 1.05 3 9 1.06 2 9 1.10 6 10 1.10 2 4 1.23 3 4 1.23 2 5 1.24 3 10 1.26 6 9 1.32 1 4 1.39 8 9 1.44 1 4 1.47 7 10 1.47 4 6 1.51 7 9 1.52 2 3 1.53 6 7 1.53 2 10 1.55 9 10 1.55 2 7 1.57 4 5 1.58 3 6 1.61 1 1 1.63 4 7 1.64 4 7 1.65 3 8 1.73 1 7 1.74 5 6 1.75 1 10 1.80 8 10 1.87 7 10 1.88 6 7 1.89 2 7 1.91 1 6 1.92 4 6 1.93 3 6 1.95 5 9 1.99 1 3 1.99 1 2 2.01 1 5 2.02 2 10 2.02 1 8 2.04 2 3 2.07 3 4 2.10 4 9 2.11 3 10 2.15 4 10 2.16 2 4 2.17 4 9 2.17 3 7 2.24 6 10 2.25 6 8 2.27 7 7 2.31 4 4 2.34 5 7 2.37 4 8 2.39 2 8 2.40 10 10 2.46 2 6 2.51 5 10 2.51 3 3 2.52 6 6 2.55 7 8 2.56 7 9 2.60 1 9 2.61 3 5 2.61 2 2 2.63 9 10 2.65 3 5 2.71 5 10 2.78 6 9 2.81 5 7 2.84 1 5 2.87 3 9 2.91 2 9 2.94 Time profile in seconds ----------------------- 0.19: 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 0.02: Analyse other restraints etc. 0.69: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.05: Set up l.s. refinement 0.00: Generate idealized H-atoms 0.47: Structure factors and derivatives 0.30: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.02: Apply other restraints 0.13: Solve l.s. equations 0.00: Generate HTAB table 0.02: Other dependent quantities, CIF, tables 0.05: Analysis of variance 0.02: Merge reflections for Fourier and .fcf 0.05: Fourier summations 0.03: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + s92 finished at 11:20:12 Total CPU time: 2.0 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++