Merging summary:
Total reflections: 80806
Unique reflections: 9798
Systematic Absences: 0 removed
Inconsistent equivalents: 0
R(int): 0.026162
R(sigma): 0.017722
R-linear = sum(abs(data - mean(data))) / sum(abs(data))
R-square = sum((data - mean(data))**2) / sum(data**2)
In these sums single measurements are excluded.
                            Redundancy       Mean      Mean
                         Min  Max    Mean  R-linear  R-square
unused:        - 8.6950
bin  1: 8.6950 - 1.5014    1   19  11.701    0.1348    0.0305
bin  2: 1.5014 - 1.1927    3   19  12.469    0.1210    0.0522
bin  3: 1.1927 - 1.0422    3   17  11.398   -3.0593    0.0801
bin  4: 1.0422 - 0.9470    2   17   9.624    0.4015    0.0928
bin  5: 0.9470 - 0.8792    2   13   8.311   -0.0145    0.1358
bin  6: 0.8792 - 0.8274    2   12   7.320    0.5395    0.1642
bin  7: 0.8274 - 0.7860    1   11   5.954    0.3966    0.1653
bin  8: 0.7860 - 0.7518    1    9   5.318    0.0012    0.1941
bin  9: 0.7518 - 0.7229    1    8   4.901    0.3751    0.1842
bin 10: 0.7229 - 0.6980    1    7   2.948    0.3516    0.2126
unused: 0.6980 -
d min: 0.756947
n reflections filtered by resolution: 0
n reflections filtered by hkl: 2063
wR2 = 0.0948 for 7735 data and 341 parameters
GooF = 1.0344
Max shift site: 0.0000 A for H12c
Max dU: 0.0000 for H17c
Sorted site shifts in Angstrom:
shift scatterer
0.000 H12c
... (remaining 91 not shown)
Sorted adp shift norms:
dU scatterer
0.000 H17c
... (remaining 91 not shown)
wR2 = 0.0948 for 7735 data and 341 parameters
GooF = 1.0344
Max shift site: 0.0000 A for H3c
Max dU: 0.0000 for H17c
Sorted site shifts in Angstrom:
shift scatterer
0.000 H3c
... (remaining 91 not shown)
Sorted adp shift norms:
dU scatterer
0.000 H17c
... (remaining 91 not shown)
pure Gauss-Newton with damping and shift scaling
Summary after 2 cycles:
R1 (all data): 0.0388 for 7735 reflections
R1: 0.0348 for 7029 reflections I >= 2u(I)
wR2 = 0.0948, GooF: 1.0344
Difference map: max=0.38, min=-0.17

Disagreeable reflections:
