+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +  SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - UNIX VERSION  +
 +  Copyright(C) George M. Sheldrick 1993-7    Release 97-2  +
 +  p1lys_15a            started at 13:11:53 on 19-Aug-2000  +
 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 Read instructions and data
 ** Warning: no match for   71 atoms in  DFIX RTAB FLAT CHIV  **
 Data:   35786 unique,      0 suppressed   R(int) = 0.0000   R(sigma) = 0.0310
 Systematic absence violations:    0    Bad equivalents:    0
 wR2 =  0.2716 before cycle   1 for  35786 data and 11693 / 11693 parameters
 GooF = S =     2.999;     Restrained GooF =      2.485  for  15648 restraints
 Max. shift = 0.103 A for CD_68a     Max. dU = 0.029 for O_1140    at 13:16:18
 wR2 =  0.2682 before cycle   2 for  35786 data and 11693 / 11693 parameters
 GooF = S =     2.958;     Restrained GooF =      2.450  for  15646 restraints
 Max. shift = 0.053 A for O_1169     Max. dU =-0.029 for O_1162    at 13:20:21
 wR2 =  0.2671 before cycle   3 for  35786 data and 11693 / 11693 parameters
 GooF = S =     2.944;     Restrained GooF =      2.439  for  15644 restraints
 Max. shift = 0.043 A for OD1_19a    Max. dU = 0.031 for NH2_45a   at 13:24:25
 wR2 =  0.2655 before cycle   4 for  35786 data and 11693 / 11693 parameters
 GooF = S =     2.926;     Restrained GooF =      2.424  for  15644 restraints
 Max. shift = 0.034 A for OD1_19a    Max. dU =-0.033 for NH2_45a   at 13:28:29
 wR2 =  0.2644 before cycle   5 for  35786 data and 11693 / 11693 parameters
 GooF = S =     2.912;     Restrained GooF =      2.413  for  15646 restraints
 Max. shift = 0.031 A for OD1_19a    Max. dU = 0.017 for NH2_45a   at 13:32:33
 wR2 =  0.2638 before cycle   6 for  35786 data and 11693 / 11693 parameters
 GooF = S =     2.906;     Restrained GooF =      2.408  for  15646 restraints
 Max. shift = 0.030 A for OD1_19a    Max. dU =-0.007 for NH2_45a   at 13:36:37
 wR2 =  0.2633 before cycle   7 for  35786 data and 11693 / 11693 parameters
 GooF = S =     2.900;     Restrained GooF =      2.403  for  15647 restraints
 Max. shift = 0.034 A for OD1_19a    Max. dU = 0.006 for NH2_45a   at 13:40:41
 wR2 =  0.2629 before cycle   8 for  35786 data and 11693 / 11693 parameters
 GooF = S =     2.895;     Restrained GooF =      2.400  for  15646 restraints
 Max. shift = 0.038 A for OD1_19a    Max. dU =-0.005 for O_1162    at 13:44:45
 wR2 =  0.2624 before cycle   9 for  35786 data and 11693 / 11693 parameters
 GooF = S =     2.890;     Restrained GooF =      2.396  for  15647 restraints
 Max. shift = 0.041 A for OD1_19a    Max. dU = 0.011 for O_1138    at 13:48:49
 wR2 =  0.2621 before cycle  10 for  35786 data and 11693 / 11693 parameters
 GooF = S =     2.887;     Restrained GooF =      2.394  for  15648 restraints
 Max. shift = 0.034 A for OD1_19a    Max. dU =-0.020 for O_1138    at 13:52:52
 wR2 =  0.2622 before cycle  11 for  35786 data and     2 / 11693 parameters
 GooF = S =     2.888;     Restrained GooF =      2.395  for  15646 restraints
 R1 =  0.0984 for  35319 Fo > 4sig(Fo)  and  0.0991 for all  35786 data
 wR2 =  0.2622,  GooF = S =   2.888,  Restrained GooF =    2.395  for all data
 R1 =  0.0991 for  35786 unique reflections after merging for Fourier
 Highest peak    0.90  at  0.5168  0.1824  0.7997  [  2.83 A from O_1167 ]
 Deepest hole   -0.37  at  0.2775  0.2411  0.1905  [  0.43 A from O_2701 ]

 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +  p1lys_15a         finished at 13:54:56   Total CPU time:    2582.8 secs  +
 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++