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[求助] 请高手解释

我有个晶体，结构都完全吻合，但在同向精细时数值怎么也下不来，到底是什么回事，数据如下
Read instructions and data
Data: 36440 unique,    0 suppressed R(int) = 0.0323 R(sigma) = 0.0350
Systematic absence violations: 0 Bad equivalents:  131
wR2 =  0.6749 before cycle 1 for  36440 data and  1101 /  1101 parameters
GooF = S =    3.161;    Restrained GooF =    3.161  for    0 restraints
Mean shift/esd = 0.030 Maximum = 0.557 for y  Br4       at 15:09:20
Max. shift = 0.012 A for Br2    Max. dU = 0.002 for Br4
wR2 =  0.6748 before cycle 2 for  36440 data and  1101 /  1101 parameters
GooF = S =    3.160;    Restrained GooF =    3.160  for    0 restraints
Mean shift/esd = 0.033 Maximum = 0.658 for y  Br4       at 15:11:09
Max. shift = 0.015 A for Br2    Max. dU = 0.002 for Br4
wR2 =  0.6747 before cycle 3 for  36440 data and  1101 /  1101 parameters
GooF = S =    3.160;    Restrained GooF =    3.160  for    0 restraints
Mean shift/esd = 0.025 Maximum = 0.633 for x  Br2       at 15:12:59
Max. shift = 0.014 A for Br2    Max. dU = 0.002 for Br4
wR2 =  0.6747 before cycle 4 for  36440 data and  1101 /  1101 parameters
GooF = S =    3.160;    Restrained GooF =    3.160  for    0 restraints
Mean shift/esd = 0.021 Maximum = 0.607 for x  Br2       at 15:14:43
Max. shift = 0.012 A for Br2    Max. dU = 0.002 for Br4
wR2 =  0.6747 before cycle 5 for  36440 data and    0 /  1101 parameters
GooF = S =    3.160;    Restrained GooF =    3.160  for    0 restraints
R1 =  0.2844 for  27834 Fo > 4sig(Fo)  and  0.3078 for all  36440 data
wR2 =  0.6747,  GooF = S = 3.160,  Restrained GooF = 3.160  for all data
R1 =  0.3050 for  36440 unique reflections after merging for Fourier
Highest peak 7.31  at -0.0008  0.3889  0.3005  [  3.36 A from O14 ]
Deepest hole -2.13  at  0.8252  0.0553  0.4322  [  0.66 A from BR1 ]

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
+  07202       finished at 15:14:46 Total elapsed time:    429.5 secs  +

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