+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2010sl0008a started at 20:23:15 on 23-Dec-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Read instructions and data - 2010sl0008a.hkl +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2010sl0008a started at 20:23:41 on 23-Dec-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Read instructions and data - 2010sl0008a.hkl +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2010sl0008a started at 20:26:12 on 23-Dec-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Read instructions and data - 2010sl0008a.hkl Data: 7834 unique, 0 suppressed R(int) = 0.1382 R(sigma) = 0.3480 Systematic absence violations: 0 Bad equivalents: 3 wR2 = 0.4749 before cycle 1 for 7834 data and 2 / 273 parameters GooF = S = 1.672; Restrained GooF = 1.672 for 0 restraints R1 = 0.1711 for 2678 Fo > 4sig(Fo) and 0.3662 for all 7834 data wR2 = 0.4749, GooF = S = 1.672, Restrained GooF = 1.672 for all data +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2010sl0008a finished at 20:26:13 Total CPU time: 0.9 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ When refining structures with SHELXL-97 please quote the following reference: G. M. Sheldrick (2008) Acta Cryst., A64, 112-122. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2010sl0008a started at 20:26:57 on 23-Dec-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Read instructions and data - 2010sl0008a.hkl Data: 6613 unique, 0 suppressed R(int) = 0.1330 R(sigma) = 0.2766 Systematic absence violations: 0 Bad equivalents: 3 wR2 = 0.4677 before cycle 1 for 6613 data and 274 / 274 parameters GooF = S = 1.752; Restrained GooF = 1.751 for 3 restraints Mean shift/su = 0.872 Maximum = 6.817 for OSF at 20:26:58 Max. shift = 0.048 A for C18 Max. dU = 0.010 for F11 wR2 = 0.4052 before cycle 2 for 6613 data and 274 / 274 parameters GooF = S = 1.398; Restrained GooF = 1.398 for 3 restraints Mean shift/su = 1.226 Maximum = 16.713 for OSF at 20:26:59 Max. shift = 0.057 A for C18 Max. dU = 0.013 for F11 wR2 = 0.3491 before cycle 3 for 6613 data and 274 / 274 parameters GooF = S = 1.191; Restrained GooF = 1.191 for 3 restraints Mean shift/su = 1.294 Maximum = 16.609 for OSF at 20:27:00 Max. shift = 0.055 A for C23 Max. dU = 0.013 for F11 wR2 = 0.3241 before cycle 4 for 6613 data and 274 / 274 parameters GooF = S = 1.106; Restrained GooF = 1.105 for 3 restraints Mean shift/su = 0.476 Maximum = 5.601 for OSF at 20:27:01 Max. shift = 0.020 A for C30 Max. dU = 0.004 for F3 wR2 = 0.3227 before cycle 5 for 6613 data and 274 / 274 parameters GooF = S = 1.104; Restrained GooF = 1.103 for 3 restraints Mean shift/su = 0.079 Maximum = 0.439 for OSF at 20:27:02 Max. shift = 0.005 A for C30 Max. dU = 0.001 for F2 wR2 = 0.3227 before cycle 6 for 6613 data and 2 / 274 parameters GooF = S = 1.104; Restrained GooF = 1.103 for 3 restraints R1 = 0.1169 for 2656 Fo > 4sig(Fo) and 0.2587 for all 6613 data wR2 = 0.3227, GooF = S = 1.104, Restrained GooF = 1.103 for all data +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2010sl0008a finished at 20:27:03 Total CPU time: 5.8 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ When refining structures with SHELXL-97 please quote the following reference: G. M. Sheldrick (2008) Acta Cryst., A64, 112-122. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2010sl0008a started at 20:29:54 on 23-Dec-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Read instructions and data - 2010sl0008a.hkl Data: 6613 unique, 0 suppressed R(int) = 0.1330 R(sigma) = 0.2766 Systematic absence violations: 0 Bad equivalents: 3 wR2 = 0.3645 before cycle 1 for 6613 data and 274 / 274 parameters GooF = S = 0.950; Restrained GooF = 0.949 for 3 restraints Mean shift/su = 0.541 Maximum = -2.204 for y C32 at 20:29:56 Max. shift = 0.032 A for C32 Max. dU = 0.004 for C3 wR2 = 0.3545 before cycle 2 for 6613 data and 274 / 274 parameters GooF = S = 0.919; Restrained GooF = 0.919 for 3 restraints Mean shift/su = 0.166 Maximum = 0.691 for y C49 at 20:29:57 Max. shift = 0.011 A for C49 Max. dU =-0.001 for C37 wR2 = 0.3539 before cycle 3 for 6613 data and 274 / 274 parameters GooF = S = 0.917; Restrained GooF = 0.917 for 3 restraints Mean shift/su = 0.025 Maximum = 0.144 for z C5 at 20:29:58 Max. shift = 0.002 A for H5 Max. dU = 0.000 for C52 wR2 = 0.3539 before cycle 4 for 6613 data and 274 / 274 parameters GooF = S = 0.917; Restrained GooF = 0.917 for 3 restraints Mean shift/su = 0.007 Maximum = 0.034 for y N1 at 20:29:59 Max. shift = 0.001 A for C10 Max. dU = 0.000 for C10 wR2 = 0.3539 before cycle 5 for 6613 data and 274 / 274 parameters GooF = S = 0.917; Restrained GooF = 0.917 for 3 restraints Mean shift/su = 0.002 Maximum = 0.008 for z C5 at 20:30:00 Max. shift = 0.000 A for C29 Max. dU = 0.000 for C20 wR2 = 0.3539 before cycle 6 for 6613 data and 2 / 274 parameters GooF = S = 0.917; Restrained GooF = 0.917 for 3 restraints R1 = 0.1059 for 2656 Fo > 4sig(Fo) and 0.2475 for all 6613 data wR2 = 0.3539, GooF = S = 0.917, Restrained GooF = 0.917 for all data ** Extinction (EXTI) or solvent water (SWAT) correction may be required ** +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2010sl0008a finished at 20:30:01 Total CPU time: 6.3 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ When refining structures with SHELXL-97 please quote the following reference: G. M. Sheldrick (2008) Acta Cryst., A64, 112-122. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2010sl0008a started at 20:30:21 on 23-Dec-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Read instructions and data - 2010sl0008a.hkl Data: 6613 unique, 0 suppressed R(int) = 0.1330 R(sigma) = 0.2766 Systematic absence violations: 0 Bad equivalents: 3 wR2 = 0.3645 before cycle 1 for 6613 data and 614 / 614 parameters GooF = S = 0.976; Restrained GooF = 0.976 for 3 restraints Mean shift/su = 0.712 Maximum = -4.637 for U11 F4 at 20:30:26 Max. shift = 0.037 A for C45 Max. dU =-0.004 for F10 wR2 = 0.3284 before cycle 2 for 6613 data and 614 / 614 parameters GooF = S = 0.878; Restrained GooF = 0.877 for 3 restraints Mean shift/su = 0.266 Maximum = 1.314 for U22 F4 at 20:30:30 Max. shift = 0.014 A for C32 Max. dU = 0.004 for C34 wR2 = 0.3251 before cycle 3 for 6613 data and 614 / 614 parameters GooF = S = 0.861; Restrained GooF = 0.861 for 3 restraints Mean shift/su = 0.078 Maximum = 0.653 for OSF at 20:30:34 Max. shift = 0.005 A for C1 Max. dU = 0.001 for C18 wR2 = 0.3252 before cycle 4 for 6613 data and 614 / 614 parameters GooF = S = 0.861; Restrained GooF = 0.861 for 3 restraints Mean shift/su = 0.029 Maximum = 0.174 for y C35 at 20:30:39 Max. shift = 0.003 A for C31 Max. dU = 0.000 for C36 wR2 = 0.3251 before cycle 5 for 6613 data and 614 / 614 parameters GooF = S = 0.861; Restrained GooF = 0.861 for 3 restraints Mean shift/su = 0.011 Maximum = -0.051 for U22 C24 at 20:30:43 Max. shift = 0.001 A for C1 Max. dU = 0.000 for C24 wR2 = 0.3251 before cycle 6 for 6613 data and 2 / 614 parameters GooF = S = 0.861; Restrained GooF = 0.861 for 3 restraints R1 = 0.0902 for 2656 Fo > 4sig(Fo) and 0.2315 for all 6613 data wR2 = 0.3251, GooF = S = 0.861, Restrained GooF = 0.861 for all data +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2010sl0008a finished at 20:30:43 Total CPU time: 21.3 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ When refining structures with SHELXL-97 please quote the following reference: G. M. Sheldrick (2008) Acta Cryst., A64, 112-122. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2010sl0008a started at 20:32:53 on 23-Dec-2010 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Read instructions and data - 2010sl0008a.hkl Data: 7813 unique, 0 suppressed R(int) = 0.1382 R(sigma) = 0.3485 Systematic absence violations: 0 Bad equivalents: 3 wR2 = 0.3863 before cycle 1 for 7813 data and 614 / 614 parameters GooF = S = 0.954; Restrained GooF = 0.954 for 3 restraints Mean shift/su = 0.730 Maximum = -4.745 for U11 F4 at 20:32:58 Max. shift = 0.036 A for C45 Max. dU =-0.004 for F4 wR2 = 0.3536 before cycle 2 for 7813 data and 614 / 614 parameters GooF = S = 0.872; Restrained GooF = 0.871 for 3 restraints Mean shift/su = 0.269 Maximum = 1.381 for U22 F4 at 20:33:03 Max. shift = 0.014 A for H32 Max. dU = 0.003 for C34 wR2 = 0.3504 before cycle 3 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.855 for 3 restraints Mean shift/su = 0.078 Maximum = 0.714 for OSF at 20:33:08 Max. shift = 0.005 A for C1 Max. dU = 0.001 for C33 wR2 = 0.3505 before cycle 4 for 7813 data and 614 / 614 parameters GooF = S = 0.857; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.030 Maximum = 0.180 for y C31 at 20:33:13 Max. shift = 0.003 A for C31 Max. dU = 0.000 for C36 wR2 = 0.3505 before cycle 5 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.012 Maximum = -0.055 for U22 C24 at 20:33:18 Max. shift = 0.001 A for C31 Max. dU = 0.000 for C43 wR2 = 0.3505 before cycle 6 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.005 Maximum = 0.034 for y C31 at 20:33:22 Max. shift = 0.001 A for C31 Max. dU = 0.000 for C30 wR2 = 0.3505 before cycle 7 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.002 Maximum = -0.013 for U22 C9 at 20:33:27 Max. shift = 0.000 A for C31 Max. dU = 0.000 for C37 wR2 = 0.3505 before cycle 8 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.001 Maximum = 0.008 for y C31 at 20:33:32 Max. shift = 0.000 A for C31 Max. dU = 0.000 for C55 wR2 = 0.3505 before cycle 9 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.001 Maximum = -0.004 for U22 C9 at 20:33:37 Max. shift = 0.000 A for C25 Max. dU = 0.000 for C55 wR2 = 0.3505 before cycle 10 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = -0.002 for U22 C9 at 20:33:42 Max. shift = 0.000 A for C31 Max. dU = 0.000 for C55 wR2 = 0.3505 before cycle 11 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.001 for U22 C26 at 20:33:47 Max. shift = 0.000 A for C25 Max. dU = 0.000 for C55 wR2 = 0.3505 before cycle 12 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.001 for U22 C55 at 20:33:51 Max. shift = 0.000 A for C17 Max. dU = 0.000 for C55 wR2 = 0.3505 before cycle 13 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.001 for U22 C26 at 20:33:56 Max. shift = 0.000 A for C21 Max. dU = 0.000 for C55 wR2 = 0.3505 before cycle 14 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.000 for U22 C55 at 20:34:01 Max. shift = 0.000 A for C17 Max. dU = 0.000 for C55 wR2 = 0.3505 before cycle 15 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.000 for U22 C23 at 20:34:06 Max. shift = 0.000 A for H32 Max. dU = 0.000 for C1 wR2 = 0.3505 before cycle 16 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.000 for U22 C9 at 20:34:11 Max. shift = 0.000 A for H35 Max. dU = 0.000 for C37 wR2 = 0.3505 before cycle 17 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.000 for U22 C12 at 20:34:15 Max. shift = 0.000 A for C17 Max. dU = 0.000 for C31 wR2 = 0.3505 before cycle 18 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.000 for OSF at 20:34:20 Max. shift = 0.000 A for F2 Max. dU = 0.000 for C36 wR2 = 0.3505 before cycle 19 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.000 for OSF at 20:34:25 Max. shift = 0.000 A for N1 Max. dU = 0.000 for C6 wR2 = 0.3505 before cycle 20 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.000 for z F2 at 20:34:30 Max. shift = 0.000 A for C32 Max. dU = 0.000 for C41 wR2 = 0.3505 before cycle 21 for 7813 data and 2 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints R1 = 0.0935 for 2676 Fo > 4sig(Fo) and 0.2783 for all 7813 data wR2 = 0.3505, GooF = S = 0.856, Restrained GooF = 0.856 for all data +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2010sl0008a finished at 20:34:30 Total CPU time: 96.3 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ When refining structures with SHELXL-97 please quote the following reference: G. M. Sheldrick (2008) Acta Cryst., A64, 112-122. +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + 2010sl0008a started at 22:10:52 on 29-Mar-2011 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Read instructions and data - 2010sl0008a.hkl CANNOT OPEN FILE 2010sl0008a.ins Data: 7813 unique, 0 suppressed R(int) = 0.1382 R(sigma) = 0.3485 Systematic absence violations: 0 Bad equivalents: 3 ** Cell contents from UNIT instruction and atom list do not agree ** wR2 = 0.3863 before cycle 1 for 7813 data and 614 / 614 parameters GooF = S = 0.954; Restrained GooF = 0.954 for 3 restraints Mean shift/su = 0.730 Maximum = -4.745 for U11 F4 at 22:11:14 Max. shift = 0.036 A for C45 Max. dU =-0.004 for F4 CANNOT OPEN FILE 2010sl0008a.ins wR2 = 0.3536 before cycle 2 for 7813 data and 614 / 614 parameters GooF = S = 0.872; Restrained GooF = 0.871 for 3 restraints Mean shift/su = 0.269 Maximum = 1.381 for U22 F4 at 22:11:23 Max. shift = 0.014 A for H32 Max. dU = 0.003 for C34 wR2 = 0.3504 before cycle 3 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.855 for 3 restraints Mean shift/su = 0.078 Maximum = 0.714 for OSF at 22:11:32 Max. shift = 0.005 A for C1 Max. dU = 0.001 for C33 wR2 = 0.3505 before cycle 4 for 7813 data and 614 / 614 parameters GooF = S = 0.857; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.030 Maximum = 0.180 for y C31 at 22:11:41 Max. shift = 0.003 A for C31 Max. dU = 0.000 for C36 wR2 = 0.3505 before cycle 5 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.012 Maximum = -0.055 for U22 C24 at 22:11:51 Max. shift = 0.001 A for C31 Max. dU = 0.000 for C43 wR2 = 0.3505 before cycle 6 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.005 Maximum = 0.034 for y C31 at 22:12:01 Max. shift = 0.001 A for C31 Max. dU = 0.000 for C30 wR2 = 0.3505 before cycle 7 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.002 Maximum = -0.013 for U22 C9 at 22:12:11 Max. shift = 0.000 A for C31 Max. dU = 0.000 for C37 wR2 = 0.3505 before cycle 8 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.001 Maximum = 0.008 for y C31 at 22:12:20 Max. shift = 0.000 A for C31 Max. dU = 0.000 for C55 wR2 = 0.3505 before cycle 9 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.001 Maximum = -0.004 for U22 C9 at 22:12:30 Max. shift = 0.000 A for C25 Max. dU = 0.000 for C55 wR2 = 0.3505 before cycle 10 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = -0.002 for U22 C9 at 22:12:39 Max. shift = 0.000 A for C31 Max. dU = 0.000 for C55 wR2 = 0.3505 before cycle 11 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.001 for U22 C26 at 22:12:48 Max. shift = 0.000 A for C25 Max. dU = 0.000 for C55 wR2 = 0.3505 before cycle 12 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.001 for U22 C55 at 22:12:57 Max. shift = 0.000 A for C17 Max. dU = 0.000 for C55 wR2 = 0.3505 before cycle 13 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.001 for U22 C26 at 22:13:08 Max. shift = 0.000 A for C21 Max. dU = 0.000 for C55 wR2 = 0.3505 before cycle 14 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.000 for U22 C55 at 22:13:19 Max. shift = 0.000 A for C17 Max. dU = 0.000 for C55 wR2 = 0.3505 before cycle 15 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.000 for U22 C23 at 22:13:30 Max. shift = 0.000 A for H32 Max. dU = 0.000 for C1 wR2 = 0.3505 before cycle 16 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.000 for U22 C9 at 22:13:40 Max. shift = 0.000 A for H35 Max. dU = 0.000 for C37 wR2 = 0.3505 before cycle 17 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.000 for U22 C12 at 22:13:50 Max. shift = 0.000 A for C17 Max. dU = 0.000 for C31 wR2 = 0.3505 before cycle 18 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.000 for OSF at 22:14:00 Max. shift = 0.000 A for F2 Max. dU = 0.000 for C36 wR2 = 0.3505 before cycle 19 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.000 for OSF at 22:14:09 Max. shift = 0.000 A for N1 Max. dU = 0.000 for C6 wR2 = 0.3505 before cycle 20 for 7813 data and 614 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints Mean shift/su = 0.000 Maximum = 0.000 for z F2 at 22:14:18 Max. shift = 0.000 A for C32 Max. dU = 0.000 for C41 wR2 = 0.3505 before cycle 21 for 7813 data and 2 / 614 parameters GooF = S = 0.856; Restrained GooF = 0.856 for 3 restraints R1 = 0.0935 for 2676 Fo > 4sig(Fo) and 0.2783 for all 7813 data wR2 = 0.3505, GooF = S = 0.856, Restrained GooF = 0.856 for all data R1 = 0.2514 for 4329 unique reflections after merging for Fourier Highest peak 0.32 at 0.7207 0.1607 0.2520 [ 0.73 A from H47 ] Deepest hole -0.33 at 0.2083 0.9146 0.7078 [ 1.31 A from C37 ] +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2010sl0008a finished at 22:14:23 Total CPU time: 109.4 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ When refining structures with SHELXL-97 please quote the following reference: G. M. Sheldrick (2008) Acta Cryst., A64, 112-122.