+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2007src0237r started at 16:41:41 on 29-Jun-2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007src0237r in P2(1)/c CELL 0.71073 10.7229 10.2395 20.1530 90.000 92.7121 90.000 ZERR 4.00 0.0001 0.0001 0.0002 0.000 0.0007 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O SI UNIT 84 112 8 8 8 V = 2210.26 F(000) = 848.0 Mu = 0.18 mm-1 Cell Wt = 1586.54 Rho = 1.192 MERG 2 OMIT -3.00 55.00 SHEL 7 0.77 FMAP 2 PLAN 10 SIZE 0.06 0.10 0.16 ACTA BOND $H WGHT 0.03460 1.20070 L.S. 20 TEMP -153.00 FVAR 0.82138 C1 1 0.671465 -0.200357 0.139774 11.00000 0.01628 0.01691 = 0.01688 0.00097 -0.00094 0.00157 C2 1 0.787638 -0.023012 0.102727 11.00000 0.01558 0.01702 = 0.02049 0.00042 0.00163 -0.00116 C3 1 0.823456 -0.151967 0.068659 11.00000 0.01623 0.01806 = 0.02152 0.00084 0.00034 -0.00091 C4 1 0.735538 0.067750 0.047540 11.00000 0.01946 0.01583 = 0.02252 0.00092 -0.00069 -0.00224 C5 1 0.610137 0.102301 0.041888 11.00000 0.02009 0.01983 = 0.02284 -0.00116 -0.00033 -0.00156 AFIX 43 H5 2 0.554616 0.072437 0.073974 11.00000 -1.20000 AFIX 0 C6 1 0.565412 0.180512 -0.010591 11.00000 0.02356 0.02267 = 0.02916 -0.00049 -0.00674 0.00060 AFIX 43 H6 2 0.479710 0.204338 -0.013701 11.00000 -1.20000 AFIX 0 C7 1 0.644351 0.223739 -0.058117 11.00000 0.03629 0.02297 = 0.02573 0.00454 -0.00785 -0.00394 AFIX 43 H7 2 0.613401 0.277102 -0.093774 11.00000 -1.20000 AFIX 0 C8 1 0.769469 0.188371 -0.053234 11.00000 0.03278 0.03244 = 0.02833 0.00891 0.00212 -0.00761 AFIX 43 H8 2 0.824365 0.217648 -0.085757 11.00000 -1.20000 AFIX 0 C9 1 0.814778 0.110579 -0.001175 11.00000 0.02149 0.02863 = 0.03085 0.00691 0.00208 -0.00253 AFIX 43 H9 2 0.900343 0.086166 0.001429 11.00000 -1.20000 AFIX 0 C10 1 0.903578 0.029107 0.141854 11.00000 0.01601 0.01961 = 0.02378 -0.00073 0.00072 -0.00072 C11 1 0.943946 0.157379 0.137674 11.00000 0.02450 0.02261 = 0.03645 0.00442 -0.00625 -0.00458 AFIX 43 H11 2 0.899516 0.216961 0.109205 11.00000 -1.20000 AFIX 0 C12 1 1.049094 0.199577 0.174872 11.00000 0.02762 0.02655 = 0.04221 -0.00055 -0.00494 -0.00931 AFIX 43 H12 2 1.075499 0.287837 0.171769 11.00000 -1.20000 AFIX 0 C13 1 1.115188 0.114290 0.216169 11.00000 0.02010 0.03670 = 0.03527 -0.00721 -0.00536 -0.00212 AFIX 43 H13 2 1.187157 0.143362 0.241238 11.00000 -1.20000 AFIX 0 C14 1 1.075737 -0.014395 0.220827 11.00000 0.02768 0.03208 = 0.03292 -0.00101 -0.00832 0.00597 AFIX 43 H14 2 1.120793 -0.073763 0.249143 11.00000 -1.20000 AFIX 0 C15 1 0.970257 -0.056393 0.184040 11.00000 0.02538 0.02137 = 0.02884 0.00028 -0.00332 0.00148 AFIX 43 H15 2 0.943341 -0.144381 0.187707 11.00000 -1.20000 AFIX 0 C16 1 0.645546 -0.518646 0.096231 11.00000 0.05503 0.02129 = 0.04287 -0.00812 0.02102 -0.01191 AFIX 137 H16A 2 0.659558 -0.521008 0.144623 11.00000 -1.50000 H16B 2 0.651181 -0.607361 0.078374 11.00000 -1.50000 H16C 2 0.562440 -0.482847 0.085032 11.00000 -1.50000 AFIX 0 C17 1 0.740875 -0.405169 -0.031803 11.00000 0.03633 0.03314 = 0.02226 -0.00663 0.00077 -0.00031 AFIX 137 H17A 2 0.655221 -0.376759 -0.043120 11.00000 -1.50000 H17B 2 0.754753 -0.491463 -0.051148 11.00000 -1.50000 H17C 2 0.799750 -0.342432 -0.049543 11.00000 -1.50000 AFIX 0 C18 1 0.926033 -0.467605 0.084664 11.00000 0.03923 0.03144 = 0.03234 0.00086 0.00239 0.01523 AFIX 137 H18A 2 0.986267 -0.406169 0.067063 11.00000 -1.50000 H18B 2 0.940767 -0.555025 0.066856 11.00000 -1.50000 H18C 2 0.936017 -0.469765 0.133241 11.00000 -1.50000 AFIX 0 C19 1 0.674287 0.184146 0.217973 11.00000 0.04195 0.02300 = 0.04313 -0.01174 0.00873 -0.00284 AFIX 137 H19A 2 0.762340 0.184750 0.233399 11.00000 -1.50000 H19B 2 0.625114 0.233792 0.249067 11.00000 -1.50000 H19C 2 0.665679 0.224158 0.173819 11.00000 -1.50000 AFIX 0 C20 1 0.659738 -0.070256 0.293054 11.00000 0.04024 0.04114 = 0.02039 -0.00075 0.00043 0.01240 AFIX 137 H20A 2 0.635112 -0.162297 0.289895 11.00000 -1.50000 H20B 2 0.616483 -0.028393 0.329164 11.00000 -1.50000 H20C 2 0.750162 -0.064279 0.302104 11.00000 -1.50000 AFIX 0 C21 1 0.445227 0.013113 0.196963 11.00000 0.02247 0.02943 = 0.02663 -0.00079 0.00509 0.00530 AFIX 137 H21A 2 0.423519 0.072225 0.159953 11.00000 -1.50000 H21B 2 0.404136 0.042461 0.236738 11.00000 -1.50000 H21C 2 0.417336 -0.075531 0.185470 11.00000 -1.50000 AFIX 0 N1 3 0.748784 -0.250596 0.090861 11.00000 0.01760 0.01650 = 0.01859 -0.00056 0.00322 -0.00034 N2 3 0.692096 -0.069133 0.147804 11.00000 0.01696 0.01559 = 0.01939 0.00023 0.00289 -0.00009 O1 4 0.598921 -0.265534 0.170643 11.00000 0.02354 0.01874 = 0.02272 0.00184 0.00637 -0.00219 O2 4 0.903660 -0.165198 0.028826 11.00000 0.02289 0.02556 = 0.03261 -0.00214 0.01162 -0.00229 SI1 5 0.765278 -0.414349 0.059749 11.00000 0.02614 0.01630 = 0.01995 -0.00227 0.00427 -0.00005 SI2 5 0.617042 0.013464 0.213497 11.00000 0.02109 0.01851 = 0.01941 -0.00219 0.00150 0.00269 HKLF 4 Covalent radii and connectivity table for 2007src0237r in P2(1)/c C 0.770 H 0.320 N 0.700 O 0.660 SI 1.170 C1 - O1 N2 N1 C2 - N2 C4 C10 C3 C3 - O2 N1 C2 C4 - C5 C9 C2 C5 - C4 C6 C6 - C7 C5 C7 - C6 C8 C8 - C9 C7 C9 - C8 C4 C10 - C11 C15 C2 C11 - C10 C12 C12 - C13 C11 C13 - C12 C14 C14 - C13 C15 C15 - C14 C10 C16 - Si1 C17 - Si1 C18 - Si1 C19 - Si2 C20 - Si2 C21 - Si2 N1 - C3 C1 Si1 N2 - C1 C2 Si2 O1 - C1 O2 - C3 Si1 - N1 C16 C17 C18 Si2 - N2 C19 C20 C21 h k l Fo^2 Sigma Why rejected -8 0 7 1.29 0.30 observed but should be systematically absent -7 0 7 9.60 0.89 observed but should be systematically absent 1 0 9 2.45 0.61 observed but should be systematically absent 40002 Reflections read, of which 1181 rejected -13 =< h =< 13, -13 =< k =< 13, -26 =< l =< 26, Max. 2-theta = 54.97 3 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) 2 6 12 6.77 0.21 8 1.11 1 Inconsistent equivalents 5047 Unique reflections, of which 0 suppressed R(int) = 0.0341 R(sigma) = 0.0211 Friedel opposites merged Maximum memory for data reduction = 2724 / 50245 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 = 3466 / 311392 wR2 = 0.0873 before cycle 1 for 5047 data and 250 / 250 parameters GooF = S = 1.062; Restrained GooF = 1.062 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 -0.001 OSF Mean shift/esd = 0.003 Maximum = 0.029 for U23 Si2 Max. shift = 0.000 A for H21C Max. dU = 0.000 for C21 Least-squares cycle 2 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0873 before cycle 2 for 5047 data and 250 / 250 parameters GooF = S = 1.062; Restrained GooF = 1.062 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.001 Maximum = 0.011 for U23 Si2 Max. shift = 0.000 A for H20C Max. dU = 0.000 for N1 Least-squares cycle 3 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 3 for 5047 data and 250 / 250 parameters GooF = S = 1.063; Restrained GooF = 1.063 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.001 OSF Mean shift/esd = 0.000 Maximum = 0.001 for OSF Max. shift = 0.000 A for H16B Max. dU = 0.000 for C16 Least-squares cycle 4 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 4 for 5047 data and 250 / 250 parameters GooF = S = 1.063; Restrained GooF = 1.063 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Si2 Max. shift = 0.000 A for H16A Max. dU = 0.000 for C14 Least-squares cycle 5 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 5 for 5047 data and 250 / 250 parameters GooF = S = 1.062; Restrained GooF = 1.062 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Si2 Max. shift = 0.000 A for H21A Max. dU = 0.000 for C16 Least-squares cycle 6 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 6 for 5047 data and 250 / 250 parameters GooF = S = 1.062; Restrained GooF = 1.062 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Si2 Max. shift = 0.000 A for H8 Max. dU = 0.000 for O1 Least-squares cycle 7 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 7 for 5047 data and 250 / 250 parameters GooF = S = 1.062; Restrained GooF = 1.062 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for H16C Max. dU = 0.000 for C16 Least-squares cycle 8 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 8 for 5047 data and 250 / 250 parameters GooF = S = 1.062; Restrained GooF = 1.062 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Si2 Max. shift = 0.000 A for H16C Max. dU = 0.000 for O1 Least-squares cycle 9 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 9 for 5047 data and 250 / 250 parameters GooF = S = 1.063; Restrained GooF = 1.063 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Si2 Max. shift = 0.000 A for H18C Max. dU = 0.000 for C15 Least-squares cycle 10 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 10 for 5047 data and 250 / 250 parameters GooF = S = 1.063; Restrained GooF = 1.063 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Si2 Max. shift = 0.000 A for H18A Max. dU = 0.000 for C16 Least-squares cycle 11 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 11 for 5047 data and 250 / 250 parameters GooF = S = 1.063; Restrained GooF = 1.063 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for H20C Max. dU = 0.000 for C18 Least-squares cycle 12 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 12 for 5047 data and 250 / 250 parameters GooF = S = 1.063; Restrained GooF = 1.063 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Si2 Max. shift = 0.000 A for H16C Max. dU = 0.000 for C16 Least-squares cycle 13 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 13 for 5047 data and 250 / 250 parameters GooF = S = 1.063; Restrained GooF = 1.063 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for H16C Max. dU = 0.000 for C16 Least-squares cycle 14 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 14 for 5047 data and 250 / 250 parameters GooF = S = 1.062; Restrained GooF = 1.062 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Si2 Max. shift = 0.000 A for H18C Max. dU = 0.000 for O2 Least-squares cycle 15 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 15 for 5047 data and 250 / 250 parameters GooF = S = 1.063; Restrained GooF = 1.063 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Si2 Max. shift = 0.000 A for H18A Max. dU = 0.000 for C17 Least-squares cycle 16 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 16 for 5047 data and 250 / 250 parameters GooF = S = 1.063; Restrained GooF = 1.063 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for H21C Max. dU = 0.000 for O2 Least-squares cycle 17 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 17 for 5047 data and 250 / 250 parameters GooF = S = 1.062; Restrained GooF = 1.062 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Si2 Max. shift = 0.000 A for H20C Max. dU = 0.000 for C17 Least-squares cycle 18 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 18 for 5047 data and 250 / 250 parameters GooF = S = 1.063; Restrained GooF = 1.063 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Si2 Max. shift = 0.000 A for H17A Max. dU = 0.000 for C18 Least-squares cycle 19 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 19 for 5047 data and 250 / 250 parameters GooF = S = 1.062; Restrained GooF = 1.062 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for OSF Max. shift = 0.000 A for H17A Max. dU = 0.000 for C16 Least-squares cycle 20 Maximum vector length = 511 Memory required = 3466 / 311392 wR2 = 0.0874 before cycle 20 for 5047 data and 250 / 250 parameters GooF = S = 1.063; Restrained GooF = 1.063 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.82138 0.00105 0.000 OSF Mean shift/esd = 0.000 Maximum = 0.000 for x Si2 Max. shift = 0.000 A for H16B Max. dU = 0.000 for C20 No correlation matrix elements larger than 0.500 Idealized hydrogen atom generation before cycle 21 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H5 0.5546 0.0724 0.0740 43 0.950 0.000 C5 C4 C6 H6 0.4797 0.2043 -0.0137 43 0.950 0.000 C6 C7 C5 H7 0.6134 0.2771 -0.0938 43 0.950 0.000 C7 C6 C8 H8 0.8244 0.2176 -0.0858 43 0.950 0.000 C8 C9 C7 H9 0.9003 0.0862 0.0014 43 0.950 0.000 C9 C8 C4 H11 0.8995 0.2170 0.1092 43 0.950 0.000 C11 C10 C12 H12 1.0755 0.2878 0.1718 43 0.950 0.000 C12 C13 C11 H13 1.1872 0.1434 0.2412 43 0.950 0.000 C13 C12 C14 H14 1.1208 -0.0738 0.2491 43 0.950 0.000 C14 C13 C15 H15 0.9433 -0.1444 0.1877 43 0.950 0.000 C15 C14 C10 H16A 0.6596 -0.5210 0.1446 137 0.980 0.000 C16 Si1 H16A H16B 0.6512 -0.6074 0.0784 137 0.980 0.000 C16 Si1 H16A H16C 0.5624 -0.4828 0.0850 137 0.980 0.000 C16 Si1 H16A H17A 0.6552 -0.3768 -0.0431 137 0.980 0.000 C17 Si1 H17A H17B 0.7548 -0.4915 -0.0511 137 0.980 0.000 C17 Si1 H17A H17C 0.7998 -0.3424 -0.0495 137 0.980 0.000 C17 Si1 H17A H18A 0.9863 -0.4062 0.0671 137 0.980 0.000 C18 Si1 H18A H18B 0.9408 -0.5550 0.0669 137 0.980 0.000 C18 Si1 H18A H18C 0.9360 -0.4698 0.1332 137 0.980 0.000 C18 Si1 H18A H19A 0.7623 0.1847 0.2334 137 0.980 0.000 C19 Si2 H19A H19B 0.6251 0.2338 0.2491 137 0.980 0.000 C19 Si2 H19A H19C 0.6657 0.2242 0.1738 137 0.980 0.000 C19 Si2 H19A H20A 0.6351 -0.1623 0.2899 137 0.980 0.000 C20 Si2 H20A H20B 0.6165 -0.0284 0.3292 137 0.980 0.000 C20 Si2 H20A H20C 0.7502 -0.0643 0.3021 137 0.980 0.000 C20 Si2 H20A H21A 0.4235 0.0722 0.1600 137 0.980 0.000 C21 Si2 H21A H21B 0.4041 0.0425 0.2367 137 0.980 0.000 C21 Si2 H21A H21C 0.4173 -0.0755 0.1855 137 0.980 0.000 C21 Si2 H21A 2007src0237r in P2(1)/c ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq C1 0.67147 -0.20036 0.13977 1.00000 0.01628 0.01691 0.01688 0.00097 -0.00094 0.00157 0.01674 0.00203 0.00010 0.00011 0.00006 0.00000 0.00051 0.00054 0.00052 0.00042 0.00041 0.00042 0.00022 C2 0.78764 -0.02301 0.10273 1.00000 0.01558 0.01702 0.02049 0.00042 0.00163 -0.00116 0.01767 0.00206 0.00011 0.00011 0.00006 0.00000 0.00052 0.00055 0.00056 0.00044 0.00042 0.00042 0.00023 C3 0.82346 -0.15197 0.06866 1.00000 0.01623 0.01806 0.02152 0.00084 0.00034 -0.00091 0.01862 0.00209 0.00011 0.00012 0.00006 0.00000 0.00052 0.00055 0.00056 0.00045 0.00043 0.00043 0.00023 C4 0.73554 0.06775 0.04754 1.00000 0.01946 0.01583 0.02252 0.00092 -0.00069 -0.00224 0.01932 0.00210 0.00011 0.00012 0.00006 0.00000 0.00055 0.00054 0.00058 0.00045 0.00045 0.00043 0.00024 C5 0.61014 0.10230 0.04189 1.00000 0.02009 0.01983 0.02284 -0.00116 -0.00033 -0.00156 0.02096 0.00214 0.00011 0.00012 0.00006 0.00000 0.00057 0.00057 0.00058 0.00047 0.00045 0.00045 0.00024 H5 0.55462 0.07244 0.07397 1.00000 0.02516 0.00000 0.00000 C6 0.56541 0.18051 -0.01059 1.00000 0.02356 0.02267 0.02916 -0.00049 -0.00674 0.00060 0.02538 0.00226 0.00012 0.00013 0.00007 0.00000 0.00061 0.00062 0.00066 0.00052 0.00050 0.00049 0.00027 H6 0.47971 0.20434 -0.01370 1.00000 0.03046 0.00000 0.00000 C7 0.64435 0.22374 -0.05812 1.00000 0.03629 0.02297 0.02573 0.00454 -0.00785 -0.00394 0.02862 0.00237 0.00013 0.00013 0.00007 0.00000 0.00074 0.00064 0.00065 0.00052 0.00054 0.00055 0.00029 H7 0.61340 0.27710 -0.09377 1.00000 0.03435 0.00000 0.00000 C8 0.76947 0.18837 -0.05323 1.00000 0.03278 0.03244 0.02833 0.00891 0.00212 -0.00761 0.03116 0.00262 0.00014 0.00015 0.00007 0.00000 0.00071 0.00074 0.00069 0.00057 0.00055 0.00058 0.00031 H8 0.82436 0.21765 -0.08576 1.00000 0.03739 0.00000 0.00000 C9 0.81478 0.11058 -0.00118 1.00000 0.02149 0.02863 0.03085 0.00691 0.00208 -0.00253 0.02696 0.00248 0.00012 0.00014 0.00007 0.00000 0.00061 0.00068 0.00068 0.00055 0.00051 0.00051 0.00028 H9 0.90034 0.08617 0.00143 1.00000 0.03235 0.00000 0.00000 C10 0.90358 0.02911 0.14185 1.00000 0.01601 0.01961 0.02378 -0.00073 0.00072 -0.00072 0.01981 0.00213 0.00011 0.00012 0.00006 0.00000 0.00053 0.00058 0.00059 0.00046 0.00044 0.00044 0.00024 C11 0.94395 0.15738 0.13767 1.00000 0.02450 0.02261 0.03645 0.00442 -0.00625 -0.00458 0.02810 0.00237 0.00013 0.00013 0.00007 0.00000 0.00063 0.00064 0.00074 0.00055 0.00054 0.00051 0.00029 H11 0.89952 0.21696 0.10921 1.00000 0.03371 0.00000 0.00000 C12 1.04909 0.19958 0.17487 1.00000 0.02762 0.02655 0.04221 -0.00055 -0.00494 -0.00931 0.03233 0.00246 0.00013 0.00015 0.00008 0.00000 0.00068 0.00069 0.00082 0.00060 0.00059 0.00055 0.00031 H12 1.07550 0.28784 0.17177 1.00000 0.03880 0.00000 0.00000 C13 1.11519 0.11429 0.21617 1.00000 0.02010 0.03670 0.03527 -0.00721 -0.00536 -0.00212 0.03090 0.00243 0.00013 0.00015 0.00007 0.00000 0.00061 0.00077 0.00074 0.00061 0.00053 0.00054 0.00030 H13 1.18716 0.14336 0.24124 1.00000 0.03708 0.00000 0.00000 C14 1.07574 -0.01440 0.22083 1.00000 0.02768 0.03208 0.03292 -0.00101 -0.00832 0.00597 0.03120 0.00254 0.00013 0.00015 0.00007 0.00000 0.00068 0.00075 0.00073 0.00058 0.00056 0.00056 0.00031 H14 1.12079 -0.07376 0.24914 1.00000 0.03744 0.00000 0.00000 C15 0.97026 -0.05639 0.18404 1.00000 0.02538 0.02137 0.02884 0.00028 -0.00332 0.00148 0.02534 0.00234 0.00012 0.00013 0.00007 0.00000 0.00062 0.00061 0.00066 0.00052 0.00051 0.00050 0.00027 H15 0.94334 -0.14438 0.18771 1.00000 0.03041 0.00000 0.00000 C16 0.64555 -0.51865 0.09623 1.00000 0.05503 0.02129 0.04287 -0.00812 0.02102 -0.01191 0.03914 0.00292 0.00017 0.00014 0.00008 0.00000 0.00098 0.00069 0.00087 0.00061 0.00075 0.00065 0.00038 H16A 0.65956 -0.52101 0.14462 1.00000 0.05871 0.00000 0.00000 H16B 0.65118 -0.60736 0.07837 1.00000 0.05871 0.00000 0.00000 H16C 0.56244 -0.48285 0.08503 1.00000 0.05871 0.00000 0.00000 C17 0.74088 -0.40517 -0.03180 1.00000 0.03633 0.03314 0.02226 -0.00663 0.00077 -0.00031 0.03060 0.00250 0.00014 0.00015 0.00007 0.00000 0.00075 0.00075 0.00064 0.00055 0.00054 0.00059 0.00030 H17A 0.65522 -0.37676 -0.04312 1.00000 0.04590 0.00000 0.00000 H17B 0.75475 -0.49146 -0.05115 1.00000 0.04590 0.00000 0.00000 H17C 0.79975 -0.34243 -0.04954 1.00000 0.04590 0.00000 0.00000 C18 0.92603 -0.46760 0.08466 1.00000 0.03923 0.03144 0.03234 0.00086 0.00239 0.01523 0.03431 0.00291 0.00014 0.00015 0.00008 0.00000 0.00080 0.00075 0.00075 0.00060 0.00061 0.00063 0.00033 H18A 0.98627 -0.40617 0.06706 1.00000 0.05147 0.00000 0.00000 H18B 0.94077 -0.55502 0.06686 1.00000 0.05147 0.00000 0.00000 H18C 0.93602 -0.46976 0.13324 1.00000 0.05147 0.00000 0.00000 C19 0.67429 0.18415 0.21797 1.00000 0.04195 0.02300 0.04313 -0.01174 0.00873 -0.00284 0.03582 0.00272 0.00015 0.00014 0.00008 0.00000 0.00083 0.00068 0.00084 0.00061 0.00066 0.00060 0.00034 H19A 0.76234 0.18475 0.23340 1.00000 0.05372 0.00000 0.00000 H19B 0.62511 0.23379 0.24907 1.00000 0.05372 0.00000 0.00000 H19C 0.66568 0.22416 0.17382 1.00000 0.05372 0.00000 0.00000 C20 0.65974 -0.07026 0.29305 1.00000 0.04024 0.04114 0.02039 -0.00075 0.00043 0.01240 0.03395 0.00285 0.00015 0.00016 0.00007 0.00000 0.00080 0.00084 0.00063 0.00058 0.00056 0.00065 0.00033 H20A 0.63511 -0.16230 0.28990 1.00000 0.05093 0.00000 0.00000 H20B 0.61648 -0.02839 0.32916 1.00000 0.05093 0.00000 0.00000 H20C 0.75016 -0.06428 0.30210 1.00000 0.05093 0.00000 0.00000 C21 0.44523 0.01311 0.19696 1.00000 0.02247 0.02943 0.02663 -0.00079 0.00509 0.00530 0.02606 0.00247 0.00012 0.00014 0.00007 0.00000 0.00061 0.00068 0.00065 0.00053 0.00050 0.00051 0.00027 H21A 0.42352 0.07222 0.15995 1.00000 0.03908 0.00000 0.00000 H21B 0.40414 0.04246 0.23674 1.00000 0.03908 0.00000 0.00000 H21C 0.41734 -0.07553 0.18547 1.00000 0.03908 0.00000 0.00000 N1 0.74878 -0.25060 0.09086 1.00000 0.01760 0.01650 0.01859 -0.00056 0.00322 -0.00034 0.01749 0.00174 0.00009 0.00010 0.00005 0.00000 0.00046 0.00047 0.00047 0.00038 0.00037 0.00037 0.00020 N2 0.69210 -0.06913 0.14780 1.00000 0.01696 0.01559 0.01939 0.00023 0.00289 -0.00009 0.01725 0.00176 0.00009 0.00010 0.00005 0.00000 0.00045 0.00047 0.00048 0.00037 0.00037 0.00036 0.00020 O1 0.59892 -0.26553 0.17064 1.00000 0.02354 0.01874 0.02272 0.00184 0.00637 -0.00219 0.02150 0.00156 0.00008 0.00008 0.00004 0.00000 0.00043 0.00042 0.00043 0.00034 0.00034 0.00034 0.00019 O2 0.90366 -0.16520 0.02883 1.00000 0.02289 0.02556 0.03261 -0.00214 0.01162 -0.00229 0.02670 0.00171 0.00009 0.00009 0.00005 0.00000 0.00045 0.00047 0.00050 0.00039 0.00038 0.00036 0.00021 Si1 0.76528 -0.41435 0.05975 1.00000 0.02614 0.01630 0.01995 -0.00227 0.00427 -0.00005 0.02070 0.00061 0.00003 0.00003 0.00002 0.00000 0.00018 0.00017 0.00017 0.00012 0.00013 0.00013 0.00009 Si2 0.61704 0.01346 0.21350 1.00000 0.02109 0.01851 0.01941 -0.00219 0.00150 0.00269 0.01965 0.00060 0.00003 0.00003 0.00002 0.00000 0.00017 0.00017 0.00017 0.00012 0.00012 0.00012 0.00009 Final Structure Factor Calculation for 2007src0237r in P2(1)/c Total number of l.s. parameters = 250 Maximum vector length = 511 Memory required = 3216 / 24017 wR2 = 0.0874 before cycle 21 for 5047 data and 0 / 250 parameters GooF = S = 1.063; Restrained GooF = 1.063 for 0 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0346 * P )^2 + 1.20 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0338 for 4629 Fo > 4sig(Fo) and 0.0380 for all 5047 data wR2 = 0.0874, GooF = S = 1.063, Restrained GooF = 1.063 for all data Occupancy sum of asymmetric unit = 27.00 for non-hydrogen and 28.00 for hydrogen atoms Principal mean square atomic displacements U 0.0185 0.0179 0.0139 C1 0.0206 0.0177 0.0147 C2 0.0219 0.0182 0.0158 C3 0.0238 0.0194 0.0148 C4 0.0235 0.0215 0.0179 C5 0.0353 0.0226 0.0182 C6 0.0438 0.0229 0.0191 C7 0.0432 0.0316 0.0187 C8 0.0369 0.0247 0.0193 C9 0.0239 0.0196 0.0159 C10 0.0425 0.0230 0.0188 C11 0.0457 0.0343 0.0170 C12 0.0438 0.0321 0.0168 C13 0.0429 0.0314 0.0193 C14 0.0323 0.0233 0.0204 C15 0.0717 0.0284 0.0173 C16 0.0365 0.0362 0.0191 C17 0.0511 0.0323 0.0196 C18 0.0528 0.0370 0.0176 C19 0.0532 0.0283 0.0204 C20 0.0325 0.0280 0.0177 C21 0.0205 0.0164 0.0156 N1 0.0205 0.0159 0.0154 N2 0.0282 0.0211 0.0152 O1 0.0393 0.0250 0.0158 O2 0.0274 0.0197 0.0150 Si1 0.0230 0.0204 0.0155 Si2 Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.017 0.034 0.051 0.069 0.088 0.112 0.141 0.180 0.253 1.000 Number in group 512. 516. 522. 498. 490. 494. 509. 498. 500. 508. GooF 1.158 1.120 1.135 1.062 1.054 0.935 1.004 1.033 1.034 1.062 K 1.543 0.986 0.992 0.980 0.979 1.000 0.998 1.009 1.007 1.004 Resolution(A) 0.77 0.80 0.83 0.87 0.91 0.97 1.04 1.15 1.31 1.64 inf Number in group 521. 503. 505. 509. 495. 495. 505. 507. 502. 505. GooF 0.940 0.967 0.880 0.838 0.896 0.903 0.869 1.042 1.312 1.677 K 1.016 1.020 1.023 1.007 1.012 1.007 0.999 0.984 0.993 1.010 R1 0.059 0.060 0.050 0.041 0.036 0.034 0.030 0.029 0.032 0.033 Recommended weighting scheme: WGHT 0.0346 1.2007 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) -4 1 7 217.50 124.67 6.01 0.087 1.97 5 1 3 549.57 382.56 5.76 0.153 1.98 -4 3 7 85.30 36.10 5.75 0.047 1.73 -7 1 1 184.01 282.51 4.87 0.131 1.51 -2 3 4 224.57 324.21 4.50 0.141 2.53 0 1 3 7846.39 10015.90 4.27 0.782 5.61 0 6 0 30.26 5.67 4.10 0.019 1.71 -4 1 9 1611.43 1331.88 4.08 0.285 1.73 0 4 1 602.09 470.42 4.04 0.170 2.54 -6 0 18 15.85 0.01 4.04 0.001 0.97 -3 2 6 57.13 28.24 4.02 0.042 2.25 -1 0 16 45.78 86.09 3.95 0.073 1.26 3 0 6 505.37 360.83 3.90 0.148 2.39 3 5 4 74.84 122.54 3.84 0.087 1.66 -3 3 6 2193.55 1854.50 3.81 0.337 2.02 -4 2 7 781.50 633.32 3.80 0.197 1.87 3 4 3 563.03 445.91 3.77 0.165 1.97 1 5 3 276.69 204.82 3.70 0.112 1.92 1 3 9 71.01 115.11 3.67 0.084 1.83 8 1 18 13.77 42.07 3.66 0.051 0.84 4 2 9 219.01 294.08 3.52 0.134 1.59 1 4 3 455.86 361.35 3.50 0.149 2.33 -5 3 6 109.42 71.09 3.49 0.066 1.62 5 1 5 179.95 128.20 3.48 0.088 1.83 -1 3 6 289.16 220.08 3.46 0.116 2.35 6 1 2 40.64 19.75 3.44 0.035 1.72 5 0 2 1049.76 874.78 3.44 0.231 2.08 1 6 2 14.01 35.06 3.40 0.046 1.66 -5 9 2 -2.67 9.69 3.39 0.024 1.00 2 3 6 938.63 785.04 3.38 0.219 2.16 -8 3 1 16.05 4.15 3.37 0.016 1.25 -3 5 2 68.45 40.46 3.35 0.050 1.76 9 3 12 15.96 2.64 3.24 0.013 0.91 4 3 4 980.62 828.07 3.24 0.225 1.92 2 1 2 10713.28 12524.88 3.24 0.875 4.22 3 6 15 9.86 1.24 3.23 0.009 1.00 0 6 6 6.41 0.06 3.21 0.002 1.52 -4 3 4 109.83 74.55 3.17 0.067 1.97 -1 1 12 516.51 423.64 3.13 0.161 1.65 4 1 1 46.42 76.10 3.09 0.068 2.55 2 7 1 79.68 117.71 3.05 0.085 1.41 3 4 1 1034.54 884.24 3.04 0.232 2.06 -3 0 10 2341.46 2040.05 3.04 0.353 1.79 2 2 12 202.39 263.15 3.02 0.127 1.51 -3 0 8 5204.76 4597.98 3.02 0.530 2.10 0 7 6 7.93 0.98 2.98 0.008 1.34 0 10 10 9.31 0.23 2.98 0.004 0.91 0 3 15 32.27 14.56 2.97 0.030 1.25 -1 2 6 36.92 62.43 2.97 0.062 2.74 -3 6 1 131.34 178.52 2.97 0.104 1.54 Bond lengths and angles C1 - Distance Angles O1 1.2179 (0.0014) N2 1.3701 (0.0015) 125.49 (0.11) N1 1.4146 (0.0014) 124.49 (0.11) 110.01 (0.10) C1 - O1 N2 C2 - Distance Angles N2 1.4785 (0.0014) C4 1.5343 (0.0017) 113.56 (0.09) C10 1.5360 (0.0016) 111.29 (0.10) 114.82 (0.10) C3 1.5451 (0.0016) 101.19 (0.09) 106.57 (0.10) 108.23 (0.09) C2 - N2 C4 C10 C3 - Distance Angles O2 1.2115 (0.0015) N1 1.3767 (0.0015) 125.13 (0.11) C2 1.5451 (0.0016) 126.10 (0.11) 108.78 (0.10) C3 - O2 N1 C4 - Distance Angles C5 1.3899 (0.0017) C9 1.3990 (0.0017) 118.69 (0.12) C2 1.5343 (0.0017) 122.09 (0.11) 119.09 (0.11) C4 - C5 C9 C5 - Distance Angles C4 1.3899 (0.0017) C6 1.3935 (0.0018) 120.36 (0.12) H5 0.9500 119.82 119.82 C5 - C4 C6 C6 - Distance Angles C7 1.3808 (0.0019) C5 1.3935 (0.0018) 120.69 (0.12) H6 0.9500 119.65 119.65 C6 - C7 C5 C7 - Distance Angles C6 1.3808 (0.0019) C8 1.3886 (0.0021) 119.29 (0.12) H7 0.9500 120.36 120.36 C7 - C6 C8 C8 - Distance Angles C9 1.3867 (0.0019) C7 1.3886 (0.0021) 120.41 (0.13) H8 0.9500 119.80 119.80 C8 - C9 C7 C9 - Distance Angles C8 1.3867 (0.0019) C4 1.3990 (0.0017) 120.55 (0.12) H9 0.9500 119.72 119.72 C9 - C8 C4 C10 - Distance Angles C11 1.3867 (0.0018) C15 1.3939 (0.0018) 118.64 (0.12) C2 1.5360 (0.0016) 123.04 (0.11) 118.31 (0.11) C10 - C11 C15 C11 - Distance Angles C10 1.3867 (0.0018) C12 1.3928 (0.0019) 120.54 (0.13) H11 0.9500 119.73 119.73 C11 - C10 C12 C12 - Distance Angles C13 1.3791 (0.0021) C11 1.3928 (0.0019) 120.54 (0.13) H12 0.9500 119.73 119.73 C12 - C13 C11 C13 - Distance Angles C12 1.3791 (0.0021) C14 1.3884 (0.0021) 119.49 (0.13) H13 0.9500 120.26 120.26 C13 - C12 C14 C14 - Distance Angles C13 1.3884 (0.0021) C15 1.3909 (0.0019) 120.01 (0.13) H14 0.9500 120.00 120.00 C14 - C13 C15 C15 - Distance Angles C14 1.3909 (0.0019) C10 1.3939 (0.0018) 120.77 (0.13) H15 0.9500 119.61 119.61 C15 - C14 C10 C16 - Distance Angles Si1 1.8490 (0.0015) H16A 0.9800 109.47 H16B 0.9800 109.47 109.47 H16C 0.9800 109.47 109.47 109.47 C16 - Si1 H16A H16B C17 - Distance Angles Si1 1.8536 (0.0014) H17A 0.9800 109.47 H17B 0.9800 109.47 109.47 H17C 0.9800 109.47 109.47 109.47 C17 - Si1 H17A H17B C18 - Distance Angles Si1 1.8544 (0.0015) H18A 0.9800 109.47 H18B 0.9800 109.47 109.47 H18C 0.9800 109.47 109.47 109.47 C18 - Si1 H18A H18B C19 - Distance Angles Si2 1.8531 (0.0015) H19A 0.9800 109.47 H19B 0.9800 109.47 109.47 H19C 0.9800 109.47 109.47 109.47 C19 - Si2 H19A H19B C20 - Distance Angles Si2 1.8562 (0.0015) H20A 0.9800 109.47 H20B 0.9800 109.47 109.47 H20C 0.9800 109.47 109.47 109.47 C20 - Si2 H20A H20B C21 - Distance Angles Si2 1.8567 (0.0013) H21A 0.9800 109.47 H21B 0.9800 109.47 109.47 H21C 0.9800 109.47 109.47 109.47 C21 - Si2 H21A H21B N1 - Distance Angles C3 1.3767 (0.0015) C1 1.4146 (0.0014) 109.20 (0.10) Si1 1.8018 (0.0011) 120.09 (0.08) 130.64 (0.08) N1 - C3 C1 N2 - Distance Angles C1 1.3701 (0.0015) C2 1.4785 (0.0014) 110.70 (0.09) Si2 1.7935 (0.0010) 118.30 (0.08) 130.63 (0.08) N2 - C1 C2 O1 - Distance Angles C1 1.2179 (0.0014) O1 - O2 - Distance Angles C3 1.2115 (0.0015) O2 - Si1 - Distance Angles N1 1.8018 (0.0011) C16 1.8490 (0.0015) 108.52 (0.06) C17 1.8536 (0.0014) 106.72 (0.06) 110.92 (0.08) C18 1.8544 (0.0015) 106.54 (0.06) 112.12 (0.08) 111.72 (0.07) Si1 - N1 C16 C17 Si2 - Distance Angles N2 1.7935 (0.0010) C19 1.8531 (0.0015) 108.75 (0.06) C20 1.8562 (0.0014) 108.59 (0.06) 109.02 (0.08) C21 1.8567 (0.0013) 110.04 (0.06) 109.52 (0.07) 110.87 (0.07) Si2 - N2 C19 C20 FMAP and GRID set by program FMAP 2 3 24 GRID -1.190 -2 -2 1.190 2 2 R1 = 0.0378 for 5047 unique reflections after merging for Fourier Electron density synthesis with coefficients Fo-Fc Highest peak 0.35 at 0.7621 0.0231 0.0729 [ 0.73 A from C4 ] Deepest hole -0.25 at 0.7909 0.6392 0.0510 [ 0.64 A from SI1 ] Mean = 0.00, Rms deviation from mean = 0.05 e/A^3, Highest memory used = 3123 / 22464 Fourier peaks appended to .res file x y z sof U Peak Distances to nearest atoms (including symmetry equivalents) Q1 1 0.7621 0.0231 0.0729 1.00000 0.05 0.35 0.73 C4 0.80 C2 1.85 C9 1.90 C5 Q2 1 0.8450 0.0058 0.1211 1.00000 0.05 0.32 0.76 C2 0.78 C10 1.90 C11 1.91 N2 Q3 1 0.6417 0.1163 0.2119 1.00000 0.05 0.30 0.78 C19 1.09 SI2 1.38 H19C 1.43 H19B Q4 1 0.5233 0.0126 0.2045 1.00000 0.05 0.30 0.84 C21 1.01 SI2 1.49 H21C 1.49 H21B Q5 1 0.8036 -0.0810 0.0847 1.00000 0.05 0.28 0.72 C2 0.83 C3 1.79 N2 1.81 O2 Q6 1 0.6770 0.0932 0.0476 1.00000 0.05 0.28 0.68 C4 0.73 C5 1.45 H5 1.82 C9 Q7 1 0.7571 -0.4069 0.0107 1.00000 0.05 0.27 0.87 C17 0.99 SI1 1.47 H17C 1.52 H17B Q8 1 0.6445 -0.0343 0.2545 1.00000 0.05 0.27 0.87 C20 0.99 SI2 1.48 H20C 1.50 H20A Q9 1 0.7052 -0.4703 0.0835 1.00000 0.05 0.26 0.86 C16 1.00 SI1 1.44 H16A 1.52 H16B Q10 1 0.8584 -0.4391 0.0734 1.00000 0.05 0.26 0.80 C18 1.05 SI1 1.42 H18A 1.47 H18C Shortest distances between peaks (including symmetry equivalents) 1 5 1.17 2 5 1.22 1 6 1.25 1 2 1.30 3 4 1.66 7 10 1.66 4 8 1.68 9 10 1.70 7 9 1.72 3 8 1.76 5 6 2.34 2 6 2.45 Time profile in seconds ----------------------- 0.08: Read and process instructions 0.00: Fit rigid groups 0.00: Interpret restraints etc. 0.00: Generate connectivity array 0.02: 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. 6.55: Read intensity data, sort/merge etc. 0.00: Set up constraints 0.00: OSF, H-atoms from difference map 0.06: Set up l.s. refinement 0.00: Generate idealized H-atoms 7.69: Structure factors and derivatives 12.08: Sum l.s. matrices 0.00: Generate and apply antibumping restraints 0.09: Apply other restraints 2.02: Solve l.s. equations 0.00: Generate HTAB table 0.03: Other dependent quantities, CIF, tables 0.14: Analysis of variance 0.03: Merge reflections for Fourier and .fcf 0.06: Fourier summations 0.05: Peaksearch 0.00: Analyse peaklist +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007src0237r finished at 16:42:34 Total CPU time: 28.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++