+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2007jmw001 started at 15:48:03 on 30-Jan-2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007jmw001 in P2(1)2(1)2(1) CELL 0.71073 4.9510 7.8949 18.7417 90.000 90.000 90.000 ZERR 4.00 0.0001 0.0003 0.0007 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H O S UNIT 28 32 12 4 V = 732.57 F(000) = 360.0 Mu = 0.39 mm-1 Cell Wt = 688.78 Rho = 1.561 MERG 2 OMIT -3.00 55.00 FMAP 2 PLAN 10 SIZE 0.04 0.06 0.42 ACTA BOND $H L.S. 4 TEMP -153.00 WGHT 0.025900 0.262000 EXTI 0.021363 FVAR 1.05697 MOLE 1 C1 1 1.012594 0.561785 0.365877 11.00000 0.01351 0.01630 = 0.01356 -0.00076 0.00007 0.00011 C2 1 0.935602 0.398581 0.378794 11.00000 0.01425 0.01699 = 0.01202 -0.00106 -0.00029 0.00304 C3 1 0.990866 0.122181 0.418336 11.00000 0.02633 0.01703 = 0.02297 0.00182 -0.00532 -0.00117 AFIX 23 H3A 2 1.041204 0.055475 0.461043 11.00000 -1.20000 H3B 2 1.100116 0.080928 0.377649 11.00000 -1.20000 AFIX 0 C4 1 0.694567 0.096622 0.402344 11.00000 0.02875 0.01838 = 0.01660 0.00384 -0.00267 -0.00485 AFIX 23 H4A 2 0.656234 -0.026039 0.398114 11.00000 -1.20000 H4B 2 0.585256 0.141984 0.442235 11.00000 -1.20000 AFIX 0 C5 1 0.723852 0.341229 0.332954 11.00000 0.01561 0.01700 = 0.01307 -0.00278 0.00187 -0.00100 C6 1 0.646194 0.460807 0.284962 11.00000 0.01747 0.02088 = 0.01307 -0.00225 -0.00161 0.00098 AFIX 43 H6 2 0.508828 0.445237 0.250183 11.00000 -1.20000 AFIX 0 C7 1 1.229887 0.658676 0.402766 11.00000 0.01561 0.02120 = 0.01988 -0.00218 0.00263 -0.00143 AFIX 23 H7A 2 1.387627 0.584020 0.410821 11.00000 -1.20000 H7B 2 1.288450 0.754231 0.372258 11.00000 -1.20000 AFIX 0 O1 3 1.048802 0.298970 0.430767 11.00000 0.02545 0.01454 = 0.01795 0.00241 -0.00758 0.00046 O2 3 0.618816 0.180920 0.336874 11.00000 0.02329 0.01759 = 0.01551 -0.00068 -0.00289 -0.00441 O3 3 1.134079 0.722979 0.470326 11.00000 0.01438 0.02956 = 0.01944 -0.01036 0.00058 -0.00119 AFIX 147 H3 2 1.265866 0.756759 0.494705 11.00000 -1.50000 AFIX 0 S1 4 0.829360 0.643644 0.295569 11.00000 0.01881 0.01711 = 0.01712 0.00298 -0.00005 0.00075 HKLF 4 Covalent radii and connectivity table for 2007jmw001 in P2(1)2(1)2(1) C 0.770 H 0.320 O 0.660 S 1.030 C1 - C2 C7 S1 C2 - C1 O1 C5 C3 - O1 C4 C4 - O2 C3 C5 - C6 O2 C2 C6 - C5 S1 C7 - O3 C1 O1 - C2 C3 O2 - C5 C4 O3 - C7 S1 - C6 C1 7228 Reflections read, of which 58 rejected -6 =< h =< 6, -10 =< k =< 10, -21 =< l =< 24, Max. 2-theta = 54.97 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) -2 3 17 51.98 4.12 5 21.61 1 Inconsistent equivalents 1686 Unique reflections, of which 0 suppressed R(int) = 0.0412 R(sigma) = 0.0401 Friedel opposites not merged Maximum memory for data reduction = 1176 / 16940 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 = 1458 / 132696 wR2 = 0.0683 before cycle 1 for 1686 data and 102 / 102 parameters GooF = S = 1.045; Restrained GooF = 1.045 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0259 * P )^2 + 0.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.05697 0.00230 -0.001 OSF 2 0.02136 0.00332 0.001 EXTI Mean shift/esd = 0.003 Maximum = 0.017 for U11 S1 Max. shift = 0.000 A for H3 Max. dU = 0.000 for C6 Least-squares cycle 2 Maximum vector length = 511 Memory required = 1458 / 132696 wR2 = 0.0683 before cycle 2 for 1686 data and 102 / 102 parameters GooF = S = 1.045; Restrained GooF = 1.045 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0259 * P )^2 + 0.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.05697 0.00230 0.002 OSF 2 0.02136 0.00332 0.000 EXTI Mean shift/esd = 0.001 Maximum = 0.005 for U11 S1 Max. shift = 0.000 A for H3 Max. dU = 0.000 for C6 Least-squares cycle 3 Maximum vector length = 511 Memory required = 1458 / 132696 wR2 = 0.0683 before cycle 3 for 1686 data and 102 / 102 parameters GooF = S = 1.045; Restrained GooF = 1.045 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0259 * P )^2 + 0.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.05697 0.00230 0.001 OSF 2 0.02137 0.00332 0.000 EXTI Mean shift/esd = 0.000 Maximum = 0.001 for OSF Max. shift = 0.000 A for H3 Max. dU = 0.000 for O2 Least-squares cycle 4 Maximum vector length = 511 Memory required = 1458 / 132696 wR2 = 0.0683 before cycle 4 for 1686 data and 102 / 102 parameters GooF = S = 1.045; Restrained GooF = 1.045 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0259 * P )^2 + 0.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 1.05697 0.00230 0.000 OSF 2 0.02137 0.00332 0.000 EXTI Mean shift/esd = 0.000 Maximum = 0.000 for U33 S1 Max. shift = 0.000 A for C5 Max. dU = 0.000 for C7 Largest correlation matrix elements 0.629 EXTI / OSF 0.509 U33 S1 / OSF Idealized hydrogen atom generation before cycle 5 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H3A 1.0412 0.0555 0.4610 23 0.990 0.000 C3 O1 C4 H3B 1.1001 0.0809 0.3776 23 0.990 0.000 C3 O1 C4 H4A 0.6562 -0.0260 0.3981 23 0.990 0.000 C4 O2 C3 H4B 0.5853 0.1420 0.4422 23 0.990 0.000 C4 O2 C3 H6 0.5088 0.4452 0.2502 43 0.950 0.000 C6 C5 S1 H7A 1.3876 0.5840 0.4108 23 0.990 0.000 C7 O3 C1 H7B 1.2884 0.7542 0.3723 23 0.990 0.000 C7 O3 C1 H3 1.2659 0.7568 0.4947 147 0.840 0.000 O3 C7 H3 2007jmw001 in P2(1)2(1)2(1) ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 1.01259 0.56179 0.36588 1.00000 0.01351 0.01630 0.01356 -0.00076 0.00007 0.00011 0.01445 0.00315 0.00036 0.00024 0.00009 0.00000 0.00086 0.00095 0.00082 0.00069 0.00068 0.00076 0.00038 C2 0.93560 0.39858 0.37879 1.00000 0.01425 0.01699 0.01202 -0.00106 -0.00029 0.00304 0.01442 0.00302 0.00037 0.00023 0.00009 0.00000 0.00081 0.00096 0.00084 0.00070 0.00068 0.00070 0.00039 C3 0.99087 0.12218 0.41834 1.00000 0.02633 0.01703 0.02297 0.00182 -0.00532 -0.00117 0.02211 0.00337 0.00041 0.00025 0.00011 0.00000 0.00100 0.00099 0.00099 0.00080 0.00081 0.00085 0.00043 H3A 1.04120 0.05547 0.46104 1.00000 0.02653 0.00000 0.00000 H3B 1.10012 0.08093 0.37765 1.00000 0.02653 0.00000 0.00000 C4 0.69457 0.09662 0.40234 1.00000 0.02875 0.01838 0.01660 0.00384 -0.00267 -0.00485 0.02125 0.00330 0.00043 0.00024 0.00010 0.00000 0.00109 0.00101 0.00090 0.00073 0.00083 0.00082 0.00044 H4A 0.65623 -0.02604 0.39811 1.00000 0.02549 0.00000 0.00000 H4B 0.58526 0.14198 0.44224 1.00000 0.02549 0.00000 0.00000 C5 0.72385 0.34123 0.33295 1.00000 0.01561 0.01700 0.01307 -0.00278 0.00187 -0.00100 0.01523 0.00301 0.00035 0.00024 0.00009 0.00000 0.00081 0.00095 0.00079 0.00074 0.00064 0.00072 0.00038 C6 0.64619 0.46081 0.28496 1.00000 0.01747 0.02088 0.01307 -0.00225 -0.00161 0.00098 0.01714 0.00315 0.00037 0.00023 0.00009 0.00000 0.00086 0.00093 0.00079 0.00069 0.00073 0.00080 0.00037 H6 0.50883 0.44524 0.25018 1.00000 0.02056 0.00000 0.00000 C7 1.22989 0.65868 0.40277 1.00000 0.01561 0.02120 0.01988 -0.00218 0.00263 -0.00143 0.01890 0.00313 0.00037 0.00027 0.00009 0.00000 0.00082 0.00103 0.00089 0.00079 0.00067 0.00078 0.00040 H7A 1.38763 0.58402 0.41082 1.00000 0.02268 0.00000 0.00000 H7B 1.28845 0.75423 0.37226 1.00000 0.02268 0.00000 0.00000 O1 1.04880 0.29897 0.43077 1.00000 0.02545 0.01454 0.01795 0.00241 -0.00758 0.00046 0.01931 0.00223 0.00027 0.00016 0.00007 0.00000 0.00069 0.00065 0.00063 0.00052 0.00056 0.00056 0.00030 O2 0.61882 0.18092 0.33687 1.00000 0.02329 0.01759 0.01551 -0.00068 -0.00289 -0.00441 0.01880 0.00208 0.00026 0.00016 0.00006 0.00000 0.00067 0.00070 0.00061 0.00050 0.00052 0.00054 0.00030 O3 1.13408 0.72298 0.47033 1.00000 0.01438 0.02956 0.01944 -0.01036 0.00058 -0.00119 0.02113 0.00221 0.00027 0.00018 0.00007 0.00000 0.00063 0.00077 0.00065 0.00054 0.00054 0.00061 0.00032 H3 1.26587 0.75676 0.49470 1.00000 0.03169 0.00000 0.00000 S1 0.82936 0.64364 0.29557 1.00000 0.01881 0.01711 0.01712 0.00298 -0.00005 0.00075 0.01768 0.00080 0.00009 0.00006 0.00002 0.00000 0.00022 0.00023 0.00022 0.00018 0.00018 0.00020 0.00014 Final Structure Factor Calculation for 2007jmw001 in P2(1)2(1)2(1) Total number of l.s. parameters = 102 Maximum vector length = 511 Memory required = 1358 / 25046 wR2 = 0.0683 before cycle 5 for 1686 data and 2 / 102 parameters GooF = S = 1.045; Restrained GooF = 1.045 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0259 * P )^2 + 0.26 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0312 for 1579 Fo > 4sig(Fo) and 0.0358 for all 1686 data wR2 = 0.0683, GooF = S = 1.045, Restrained GooF = 1.045 for all data Flack x parameter = -0.0410 with esd 0.0849 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 Occupancy sum of asymmetric unit = 11.00 for non-hydrogen and 8.00 for hydrogen atoms Principal mean square atomic displacements U 0.0165 0.0136 0.0133 C1 0.0191 0.0125 0.0117 C2 0.0305 0.0193 0.0165 C3 0.0317 0.0186 0.0135 C4 0.0193 0.0151 0.0113 C5 0.0219 0.0174 0.0121 C6 0.0238 0.0186 0.0143 C7 0.0302 0.0162 0.0115 O1 0.0262 0.0170 0.0132 O2 0.0361 0.0143 0.0130 O3 0.0203 0.0187 0.0141 S1 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.037 0.058 0.076 0.090 0.110 0.130 0.155 0.187 0.254 1.000 Number in group 171. 169. 166. 169. 174. 167. 164. 168. 168. 170. GooF 1.059 1.099 1.077 1.071 1.091 0.943 1.037 1.049 1.041 0.970 K 1.082 0.948 0.954 0.988 0.993 1.002 1.007 1.007 1.008 1.009 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 174. 167. 169. 166. 170. 166. 170. 172. 162. 170. GooF 1.000 0.995 1.029 1.026 1.036 1.031 1.006 0.885 1.090 1.306 K 0.989 0.987 1.010 1.002 1.029 1.018 1.017 1.002 1.015 0.999 R1 0.085 0.071 0.055 0.043 0.049 0.031 0.025 0.019 0.021 0.019 Recommended weighting scheme: WGHT 0.0237 0.2741 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) 0 5 2 25.69 48.80 4.27 0.072 1.56 4 0 16 157.77 106.89 3.72 0.106 0.85 -1 6 18 3.89 21.10 3.54 0.047 0.81 3 0 1 31.39 20.52 3.52 0.046 1.64 0 4 6 51.77 68.78 3.26 0.085 1.67 -1 3 9 109.38 88.43 3.21 0.096 1.55 2 0 5 118.28 142.97 3.10 0.122 2.07 3 3 16 14.72 28.09 3.07 0.054 0.90 4 0 11 9.93 20.14 3.05 0.046 1.00 -4 3 2 37.81 55.21 3.00 0.076 1.11 0 0 6 145.31 172.16 2.97 0.134 3.12 1 8 5 403.03 334.21 2.95 0.187 0.94 1 4 0 549.76 491.62 2.71 0.227 1.83 0 8 3 20.55 8.74 2.67 0.030 0.97 4 5 6 31.83 45.53 2.66 0.069 0.93 3 5 11 30.87 41.80 2.66 0.066 0.95 2 0 8 119.67 101.46 2.65 0.103 1.70 0 4 2 893.73 983.14 2.58 0.321 1.93 1 0 7 18.57 12.41 2.58 0.036 2.36 -4 3 16 258.85 207.54 2.57 0.147 0.81 3 1 18 170.01 198.73 2.52 0.144 0.88 -4 4 16 49.04 67.45 2.46 0.084 0.78 0 3 3 491.18 540.90 2.41 0.238 2.43 -1 2 21 0.69 11.85 2.40 0.035 0.86 -1 5 18 49.51 65.58 2.39 0.083 0.86 0 5 3 188.11 213.48 2.38 0.150 1.53 0 8 14 10.96 0.53 2.37 0.007 0.79 3 7 8 -2.97 8.45 2.36 0.030 0.87 4 2 11 -1.23 1.00 2.34 0.010 0.97 5 5 8 18.61 38.36 2.31 0.063 0.79 1 0 16 88.60 73.31 2.31 0.088 1.14 1 4 1 457.83 413.22 2.28 0.208 1.82 -3 7 3 456.95 406.51 2.27 0.206 0.92 -1 4 1 461.96 418.41 2.27 0.209 1.82 5 3 4 34.54 25.14 2.26 0.051 0.91 2 4 9 240.77 269.21 2.25 0.168 1.24 0 4 15 39.03 50.09 2.25 0.072 1.06 -1 2 23 47.46 67.10 2.25 0.084 0.79 -3 1 15 -1.98 1.66 2.23 0.013 0.99 -2 3 9 286.42 317.83 2.23 0.182 1.36 -1 1 7 299.31 271.36 2.22 0.169 2.26 0 5 4 1641.06 1522.75 2.22 0.399 1.50 2 6 2 124.01 141.96 2.21 0.122 1.15 4 1 16 43.79 59.97 2.21 0.079 0.85 2 7 6 63.63 78.17 2.20 0.091 0.98 -6 3 3 102.59 72.17 2.20 0.087 0.78 6 0 2 108.72 144.68 2.19 0.123 0.82 -4 5 3 266.44 227.59 2.19 0.154 0.96 3 5 13 46.66 60.40 2.18 0.080 0.89 1 3 16 171.88 198.70 2.18 0.144 1.05 Bond lengths and angles C1 - Distance Angles C2 1.3653 (0.0026) C7 1.4901 (0.0025) 127.14 (0.18) S1 1.7254 (0.0018) 110.01 (0.14) 122.80 (0.15) C1 - C2 C7 C2 - Distance Angles C1 1.3653 (0.0026) O1 1.3716 (0.0021) 123.57 (0.17) C5 1.4291 (0.0024) 113.40 (0.17) 123.03 (0.16) C2 - C1 O1 C3 - Distance Angles O1 1.4438 (0.0023) C4 1.5108 (0.0027) 110.73 (0.16) H3A 0.9900 109.50 109.50 H3B 0.9900 109.50 109.50 108.07 C3 - O1 C4 H3A C4 - Distance Angles O2 1.4454 (0.0021) C3 1.5108 (0.0027) 111.03 (0.16) H4A 0.9900 109.43 109.43 H4B 0.9900 109.43 109.43 108.03 C4 - O2 C3 H4A C5 - Distance Angles C6 1.3594 (0.0026) O2 1.3703 (0.0022) 124.72 (0.16) C2 1.4291 (0.0024) 112.66 (0.17) 122.60 (0.16) C5 - C6 O2 C6 - Distance Angles C5 1.3594 (0.0026) S1 1.7163 (0.0019) 110.98 (0.14) H6 0.9500 124.51 124.51 C6 - C5 S1 C7 - Distance Angles O3 1.4443 (0.0021) C1 1.4901 (0.0025) 110.49 (0.14) H7A 0.9900 109.55 109.55 H7B 0.9900 109.55 109.55 108.10 C7 - O3 C1 H7A O1 - Distance Angles C2 1.3716 (0.0021) C3 1.4438 (0.0023) 111.01 (0.13) O1 - C2 O2 - Distance Angles C5 1.3703 (0.0022) C4 1.4454 (0.0021) 111.86 (0.13) O2 - C5 O3 - Distance Angles C7 1.4443 (0.0021) H3 0.8400 109.47 O3 - C7 S1 - Distance Angles C6 1.7163 (0.0019) C1 1.7254 (0.0018) 92.94 (0.09) S1 - C6 FMAP and GRID set by program FMAP 2 1 9 GRID -4.167 -2 -2 4.167 2 2 R1 = 0.0327 for 1020 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.24 at 0.1357 0.8629 0.1574 [ 0.74 A from C5 ] Deepest hole -0.23 at 0.0293 0.2072 0.2035 [ 0.86 A from S1 ] Mean = 0.00, Rms deviation from mean = 0.05 e/A^3, Highest memory used = 1725 / 15594 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.8643 0.3629 0.3426 1.00000 0.05 0.24 0.74 C5 0.82 C2 1.71 C6 1.79 C1 Q2 1 1.1344 0.5837 0.3803 1.00000 0.05 0.21 0.68 C1 0.87 C7 1.38 H7A 1.55 H7B Q3 1 0.6591 0.2678 0.3391 1.00000 0.05 0.21 0.67 C5 0.72 O2 1.81 C4 1.83 C6 Q4 1 0.7462 0.5427 0.2413 1.00000 0.05 0.19 1.15 C6 1.36 S1 1.41 H6 2.34 C5 Q5 1 0.8558 0.0607 0.2910 1.00000 0.05 0.18 1.74 O2 2.03 H3B 2.16 H6 2.25 C4 Q6 1 0.7331 -0.0255 0.3223 1.00000 0.05 0.18 1.47 H4A 1.75 O2 1.79 C4 1.83 H6 Q7 1 0.6538 0.5856 0.3412 1.00000 0.05 0.17 1.30 S1 1.44 C6 1.85 C1 1.85 H7A Q8 1 1.2369 0.8469 0.4586 1.00000 0.05 0.17 0.99 H3 1.12 O3 1.79 H7B 1.82 C7 Q9 1 0.3330 0.5602 0.2210 1.00000 0.05 0.16 1.37 H6 1.46 O2 2.11 C6 2.33 C4 Q10 1 1.3031 0.4652 0.4338 1.00000 0.05 0.16 1.11 H7A 1.67 C7 1.82 O1 2.07 C1 Shortest distances between peaks (including symmetry equivalents) 5 9 0.96 5 6 1.08 6 9 1.11 1 3 1.26 2 10 1.61 4 7 1.96 3 9 1.99 1 7 2.04 4 5 2.07 4 9 2.09 3 5 2.11 1 2 2.31 3 6 2.37 1 4 2.44 2 7 2.49 3 7 2.51 1 5 2.57 2 8 2.59 7 10 2.63 4 6 2.71 7 9 2.76 1 9 2.84 3 4 2.87 1 10 2.88 3 10 2.95 Time profile in seconds ----------------------- 0.02: 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. 0.31: 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 0.27: Structure factors and derivatives 0.14: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.00: Apply other restraints 0.05: Solve l.s. equations 0.00: Generate HTAB table 0.00: Other dependent quantities, CIF, tables 0.03: Analysis of variance 0.02: Merge reflections for Fourier and .fcf 0.03: Fourier summations 0.00: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007jmw001 finished at 15:48:04 Total CPU time: 0.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++