+++++++ Starting AC6 ++++++++++++++++++++ exp_7296_auto SOLUTION STAGE Solution set to ShelXT with Intrinsic Phasing --> ShelXT, Intrinsic Phasing (2.75 s) solution (VSS = 65, VATA = 32) Solution set to ShelXT with Intrinsic Phasing --> ShelXT, Intrinsic Phasing (2.89 s) solution (VSS = 65, VATA = 32) REFINEMENT STAGE Checking for Chemical Sense: Nothing renamed --> Iteration 0 R1 = 99.54% ATA=0 Load Continue? const(10.0) + rint(57.2)*3.0 + ios(0.3)*-0.0 + ios(0.0)*0.1 ==> 181.5 (99.5) 10.000 171.468 -0.000 0.000 ==> 181.5 (99.5): .. No Revisiting Solve: ATA 0 < 1 .. No Revisiting Solve: 99.54 > 25.00 (Enough is enough!) SECONDARY REFINEMENT STAGE Checking for Chemical Sense: Nothing renamed Anisotropic Sensible? R1 = 99.76% 0.95 < r1_diff(0.9977947072975141) < 1.05: No ISOTROPIC ONLY! --> Iteration f1 R1 = 98.11% ATA=0 Load --> Iteration f2 R1 = 97.40% ATA=0 Load --> Iteration f3 R1 = 98.04% Load TERMINATE: R1 > 20%. We will not polish this structure. BEST ATTEMPT is AC6-default