Welcome to the CrysAlisPro system (RED 43.141a 64-bit (release 04-10-2024))
(compiled Oct  4 2024,17:17:50)

Plugin 1: abs.odplugin loaded
Plugin 2: odbench2.odplugin loaded
Plugin 3: powder.xodplugin loaded
Plugin 4: gral.xodplugin loaded
Image format 1: sapphire.xdll loaded
Image format 2: dectris.xdll loaded
Image format 3: pilatus.xdll loaded
Image format 4: esperanto.xdll loaded
Image format 5: marip.xdll loaded
Image format 6: saxi.xdll loaded
Image format 7: dtrek.xdll loaded
Image format 8: rod.xdll loaded
Image format 9: rodhypix.xdll loaded
Image format 10: odeiger.xdll loaded
Image format 11: mrc.xdll loaded
Image format 12: xspa.xdll loaded
Image format 13: imgcif.xdll loaded
Your current setup file is: C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.par

WINDOWS INFORMATION: (43.141a 64-bit (release 04-10-2024))
System version: WINDOWS 10, Build: 22631
Screen resolution:1920x1080 (Primary screen); Fonts: 120; Color: 32 bits; monitors: 1

HYPIX CAMERA INTERFACE
ABS INFO: Face list (0 faces) imported from C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.CAP_shape
Reading tabbin file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_peakhunt"
   No constraint
   UB - matrix:
      -0.000594    0.002878    0.000622   (  0.000001    0.000002    0.000000 )
       0.002269   -0.001053    0.001038   (  0.000001    0.000001    0.000000 )
       0.003041    0.001364   -0.000543   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000594    0.002878    0.000622   (  0.000001    0.000002    0.000000 )
       0.002269   -0.001053    0.001038   (  0.000001    0.000001    0.000000 )
       0.003041    0.001364   -0.000543   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 370 obs out of 1000 (total:1000,skipped:0) (37.00%)
    unit cell:
       6.5499(18)  7.482(3) 18.971(6)       
      89.41(3)    93.77(2)  90.26(3)  
      V = 927.6(6) 
    unit cell:
       6.6(2)  7.5(3) 19.0(2)       
      90.0    93.7(3) 90.0    
      V = 928(50) 
MICROED/3DED INFO: microED-frames-digest is valid (license:1)!
MICROEDUTIL_CAP: MicroED license key expires in 3471 days (Wed May 10 05:49:41 2034)!
PRO INFO: Start data reduction with options
MEMORY INFO: Memory PF:19629.0, Ph:12269.0, V:5091.0;  
MEMORY INFO: Process info - Handles: 1127, Memory: PF:321.8,peak PF: 415.6, WS: 316.5, peak WS: 410.2
MEMORY INFO: RED G:6.7,H:0.9 (#1000),V:159.9 (#25)
MEMORY INFO: Tracker: RED 157.5 (#5)
MEMORY INFO: Image pool: RED 6.8/100.0 (#6, page size: 4096)
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
MEMORY INFO: tracker memory not in use!
 
DELETE INFO: Deleting rpi files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpea*.rpi)
DELETE INFO: Deleting tab files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpea*.tabbin)
DELETE INFO: Deleting rrpprof files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303*.rrpprof)
DELETE INFO: Deleting rrpprofinfo files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303*.rrpprofinfo)
DELETE INFO: Deleting dat files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303*.dat)
DELETE INFO: Deleting ppc2 files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303*.ppc2)
DELETE INFO: Deleting bbm files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303*.bbm)
DELETE INFO: Deleting pcorr files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303*.pcorr)
DELETE INFO: Deleting tab files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpea*.tab)
DELETE INFO: Deleting inc files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303*.inc)
DELETE INFO: Deleting all tmp folder files files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\*.*)
DELETE INFO: Deleting all tmp folder files files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\csdsearches_Rigaku\*.*)
DC HKLREDUCTIONLIST INFO: List cleared
DC PROFFIT - Profile-fitting data reduction algorithm (43.141a 64-bit (release 04-10-2024),compiled Oct  4 2024,17:17:56)
DC PROFFIT - Started at Thu Nov  7 04:50:11 2024
Experiment file name: C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303
Output file name: C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303
Data reduction with user settings (from the wizard)
   UB - matrix:
      -0.000594    0.002878    0.000622   (  0.000001    0.000002    0.000000 )
       0.002269   -0.001053    0.001038   (  0.000001    0.000001    0.000000 )
       0.003041    0.001364   -0.000543   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5499(18)  7.482(3) 18.971(6)       
      89.41(3)    93.77(2)  90.26(3)  
      V = 927.6(6) 
    unit cell:
       6.6(2)  7.5(3) 19.0(2)       
      90.0    93.7(3) 90.0    
      V = 928(50) 
Lattice type I selected
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_bg.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_profiles.dat)
DELETE INFO: Deleting dat files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_profilecorr*.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_latticeperrun.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_lattice.dat)
DELETE INFO: Deleting ini file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_coverage.ini)
DELETE INFO: Deleting ini file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_crystal.ini_report)
DELETE INFO: Deleting ini file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_coverage.ini_report)
DELETE INFO: Deleting ini file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\expinfo\exp_7303_datared.ini_report)
DELETE INFO: Deleting rrprof file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.rrpprof)
DELETE INFO: Deleting skipregion txt files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_edgeskip.txt)
DELETE INFO: Deleting cif file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.cif)
DELETE INFO: Deleting cif_od file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_dyn.cif_pets)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_absscale.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_absscaleint.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_absscaleres.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_bfactor.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_afactor.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_cover.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_hklplot.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_resolutionstats.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_rint.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_chi2bm.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_chi2am.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_stickabsorption.dat)
DELETE INFO: Deleting dat file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_incidence.dat)
DELETE INFO: Deleting grl file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.grl)
DELETE INFO: Deleting ins file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.ins)
DELETE INFO: Deleting eqv file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.eqv)
DELETE INFO: Deleting hkl file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.hkl)
DELETE INFO: Deleting hklgral file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.hklgral)
DELETE INFO: Deleting p4p file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.p4p)
DELETE INFO: Deleting p4pgral file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.p4pgral)
DELETE INFO: Deleting rint file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.rint)
DELETE INFO: Deleting rint_redun file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.rint_redun)
DELETE INFO: Deleting errmod file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 663.67 mm
Polarization value used during processing 0.5000
Single frame average background scaling: OFF
Single wavelength only: ON 
Pixel HKL filter in PROFFITPEAK: ON
2-cycle 3D peak analysis: ON
General average background pars: Re=50, Fr=50
Smart background: ON (window = 1, saving frames = 0, visualize frames = 0)
Background computed as FLOAT type: ON
Use 3D profile fitting: ON
Adjust masks according to prediction uncertainty (for high angle data): OFF
Follow profile size changes with incidence angle: ON
Reject reflections with bad profiles: OFF
Consider reflection spot drift along diffraction vector: OFF
Overflow threshold: 258122 
Overflow marker: -9999999 
User limits in use: max: 1000.0000 min: 0.8000  
Not used frames (Frames selector): 0 
Use JETSHADOW for masking shadowed areas: OFF

Camera read noise override for background estimation in use: RMS=  1.0
Space group determination with Gral
Laue symmetry par settings: 2/m (b-unique) (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Nov  7 04:50:11 2024
Experiment file name: C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.000594    0.002878    0.000622   (  0.000001    0.000002    0.000000 )
       0.002269   -0.001053    0.001038   (  0.000001    0.000001    0.000000 )
       0.003041    0.001364   -0.000543   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5499(18)  7.482(3) 18.971(6)       
      89.41(3)    93.77(2)  90.26(3)  
      V = 927.6(6) 
    unit cell:
       6.6(2)  7.5(3) 19.0(2)       
      90.0    93.7(3) 90.0    
      V = 928(50) 
Lattice type I used

*** 3D peak analysis started - run 1 ***
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.666)
HKL list info: 2716 refl (0 shortened)
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Creating background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_1.img
BACKGROUND INFO: Creating background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_1.img
BACKGROUND INFO: Creating background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Creating background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_51.img
BACKGROUND INFO: Creating background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_51.img
BACKGROUND INFO: Creating background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Creating background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_101.img
BACKGROUND INFO: Creating background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_101.img
BACKGROUND INFO: Creating background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Creating background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_151.img
BACKGROUND INFO: Creating background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_151.img
BACKGROUND INFO: Creating background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Creating background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_201.img
BACKGROUND INFO: Creating background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_201.img
BACKGROUND INFO: Creating background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Creating background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_251.img
BACKGROUND INFO: Creating background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_251.img
BACKGROUND INFO: Creating background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Creating background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.img
BACKGROUND INFO: Creating background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_301.img
BACKGROUND INFO: Creating background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Creating background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_351.img
BACKGROUND INFO: Creating background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_351.img
BACKGROUND INFO: Creating background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Creating background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_401.img
BACKGROUND INFO: Creating background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_401.img
BACKGROUND INFO: Creating background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Creating background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_431.img
BACKGROUND INFO: Creating background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_431.img
BACKGROUND INFO: Creating background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_431.rpb
82 of 564 peaks identified as outliers and rejected
482 peaks stored in the peak table
Writing tabbin file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
482 peaks saved into the C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1.tabbin file
482 profiles saved into the file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.10- 2.56  |        48    |    0.036 ( 0.006)   |    0.035 ( 0.006)   |    1.295 ( 0.325)   |
  2.55- 2.04  |        48    |    0.037 ( 0.004)   |    0.035 ( 0.003)   |    1.073 ( 0.329)   |
  2.04- 1.79  |        48    |    0.034 ( 0.006)   |    0.034 ( 0.005)   |    0.943 ( 0.255)   |
  1.78- 1.57  |        48    |    0.034 ( 0.003)   |    0.036 ( 0.006)   |    0.848 ( 0.215)   |
  1.57- 1.35  |        48    |    0.035 ( 0.006)   |    0.037 ( 0.006)   |    0.838 ( 0.329)   |
  1.35- 1.20  |        48    |    0.035 ( 0.005)   |    0.035 ( 0.009)   |    0.847 ( 0.289)   |
  1.20- 1.10  |        48    |    0.035 ( 0.007)   |    0.034 ( 0.005)   |    0.802 ( 0.275)   |
  1.08- 1.01  |        48    |    0.035 ( 0.005)   |    0.038 ( 0.010)   |    0.703 ( 0.278)   |
  1.00- 0.92  |        48    |    0.039 ( 0.011)   |    0.040 ( 0.016)   |    0.704 ( 0.363)   |
  0.92- 0.82  |        50    |    0.038 ( 0.014)   |    0.037 ( 0.010)   |    0.793 ( 0.344)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.10- 0.82  |       482    |    0.036 ( 0.008)   |    0.036 ( 0.009)   |    0.884 ( 0.348)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
UB fit with 141 obs out of 482 (total:482,skipped:0) (29.25%)
   UB - matrix:
      -0.000580    0.002813    0.000608   (  0.000001    0.000001    0.000001 )
       0.002216   -0.001031    0.001013   (  0.000001    0.000002    0.000001 )
       0.002968    0.001336   -0.000533   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.708(4)  7.651(3) 19.406(12)       
      89.35(4)  93.68(5)  90.27(5)   
      V = 993.9(9) 
OTKP changes: 471 1 1 1 
OTKP changes: 471 1 1 1 
OTKP changes: 471 1 1 1 
OTKP changes: 472 1 1 1 
   No constraint
   UB - matrix:
      -0.000580    0.002812    0.000607   (  0.000000    0.000001    0.000000 )
       0.002213   -0.001027    0.001012   (  0.000001    0.000001    0.000000 )
       0.002969    0.001332   -0.000530   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000580    0.002812    0.000607   (  0.000000    0.000001    0.000000 )
       0.002213   -0.001027    0.001012   (  0.000001    0.000001    0.000000 )
       0.002969    0.001332   -0.000530   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 472 obs out of 482 (total:482,skipped:0) (97.93%)
    unit cell:
       6.7098(15)  7.6607(14) 19.444(4)        
      89.448(17)  93.726(18)  90.260(18) 
      V = 997.3(3) 
    unit cell:
       6.72(17)  7.6(3) 19.47(19)       
      90.0      93.7(2) 90.0      
      V = 997(40) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.666)
HKL list info: 2915 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 472 obs out of 482 (total:482,skipped:0) (97.93%)
    unit cell:
       6.7098(15)  7.6607(14) 19.444(4)        
      89.448(17)  93.726(18)  90.260(18) 
      V = 997.3(3) 
    unit cell:
       6.72(17)  7.6(3) 19.47(19)       
      90.0      93.7(2) 90.0      
      V = 997(40) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 472 obs out of 482 (total:482,skipped:0) (97.93%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_51.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_51.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_101.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_101.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_151.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_151.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_201.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_201.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_251.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_251.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_301.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_351.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_351.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_401.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_401.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_431.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_431.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_431.rpb
87 of 600 peaks identified as outliers and rejected
513 peaks stored in the peak table
Writing tabbin file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
513 peaks saved into the C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1.tabbin file
513 profiles saved into the file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_1.inc

Profile size analysis (per resolution)
              |         Average profile size - assuming Gaussian shape (in degrees)            |
  Resolution  |  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.08- 2.48  |        51    |    0.035 ( 0.006)   |    0.034 ( 0.005)   |    1.222 ( 0.289)   |
  2.48- 2.01  |        51    |    0.036 ( 0.005)   |    0.036 ( 0.009)   |    1.046 ( 0.338)   |
  2.01- 1.74  |        51    |    0.035 ( 0.009)   |    0.034 ( 0.005)   |    0.937 ( 0.243)   |
  1.74- 1.53  |        51    |    0.033 ( 0.004)   |    0.036 ( 0.007)   |    0.827 ( 0.272)   |
  1.52- 1.33  |        51    |    0.037 ( 0.005)   |    0.037 ( 0.008)   |    0.794 ( 0.298)   |
  1.33- 1.18  |        51    |    0.036 ( 0.004)   |    0.035 ( 0.007)   |    0.829 ( 0.213)   |
  1.18- 1.07  |        51    |    0.034 ( 0.009)   |    0.034 ( 0.007)   |    0.770 ( 0.258)   |
  1.07- 0.99  |        51    |    0.039 ( 0.012)   |    0.037 ( 0.012)   |    0.653 ( 0.282)   |
  0.98- 0.91  |        51    |    0.040 ( 0.011)   |    0.041 ( 0.017)   |    0.739 ( 0.332)   |
  0.91- 0.80  |        54    |    0.040 ( 0.013)   |    0.039 ( 0.014)   |    0.733 ( 0.348)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.08- 0.80  |       513    |    0.037 ( 0.009)   |    0.036 ( 0.010)   |    0.854 ( 0.332)   |

Optimal grid size for profile fitting: 5 x 5


Profile size analysis (per incidence angle)
 Incidence  |         Average profile size - assuming Gaussian shape (in degrees)            |
 angle (deg)|  # of peaks  |   sig_e1 (stddev)   |   sig_e2 (stddev)   |   sig_e3 (stddev)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 0.6  |        51    |    0.035 ( 0.006)   |    0.034 ( 0.005)   |    1.228 ( 0.291)   |
  0.6- 0.7  |        51    |    0.036 ( 0.005)   |    0.036 ( 0.009)   |    1.047 ( 0.332)   |
  0.7- 0.8  |        51    |    0.035 ( 0.008)   |    0.035 ( 0.006)   |    0.930 ( 0.240)   |
  0.8- 0.9  |        51    |    0.033 ( 0.004)   |    0.036 ( 0.007)   |    0.829 ( 0.274)   |
  0.9- 1.1  |        51    |    0.037 ( 0.005)   |    0.037 ( 0.007)   |    0.765 ( 0.275)   |
  1.1- 1.2  |        51    |    0.036 ( 0.004)   |    0.035 ( 0.007)   |    0.846 ( 0.241)   |
  1.2- 1.3  |        51    |    0.034 ( 0.009)   |    0.034 ( 0.006)   |    0.772 ( 0.254)   |
  1.3- 1.5  |        51    |    0.039 ( 0.012)   |    0.038 ( 0.013)   |    0.661 ( 0.286)   |
  1.5- 1.6  |        51    |    0.039 ( 0.011)   |    0.040 ( 0.018)   |    0.698 ( 0.316)   |
  1.6- 1.8  |        54    |    0.041 ( 0.013)   |    0.039 ( 0.014)   |    0.771 ( 0.358)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       513    |    0.037 ( 0.009)   |    0.036 ( 0.010)   |    0.854 ( 0.332)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.1105 b=0.88
 e2 dimension: a=0.1003 b=0.89
 e3 dimension: a=-0.4273 b=1.46

Reading tabbin file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
Writing tabbin file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       169 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:     12516 lp-corr:        45
Maximum peak integral for reflections I/sig<=  10000 - raw:     13965 lp-corr:        66
PROFFITPEAK - Finished at Thu Nov  7 04:50:25 2024
PROFFITMAIN - Started at Thu Nov  7 04:50:25 2024
OTKP changes: 475 1 1 1 
   No constraint
   UB - matrix:
      -0.000580    0.002810    0.000606   (  0.000000    0.000001    0.000000 )
       0.002213   -0.001027    0.001012   (  0.000001    0.000001    0.000000 )
       0.002965    0.001329   -0.000530   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000580    0.002810    0.000606   (  0.000000    0.000001    0.000000 )
       0.002213   -0.001027    0.001012   (  0.000001    0.000001    0.000000 )
       0.002965    0.001329   -0.000530   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 497 obs out of 513 (total:513,skipped:0) (96.88%)
    unit cell:
       6.7168(14)  7.6672(14) 19.451(4)        
      89.444(17)  93.753(17)  90.207(18) 
      V = 999.5(3) 
    unit cell:
       6.73(17)  7.6(3) 19.48(19)       
      90.0      93.7(2) 90.0      
      V = 1000(40) 

*** 3D integration started - run 1 (iprocessrunproffitmain) ***

Discarded reflections (start of 1, iprocessrunproffitmain):
 0 reflections under beam stop or inside a detector rejection region
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.666)
HKL list info: 3019 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 497 obs out of 513 (total:513,skipped:0) (96.88%)
    unit cell:
       6.7168(14)  7.6672(14) 19.451(4)        
      89.444(17)  93.753(17)  90.207(18) 
      V = 999.5(3) 
    unit cell:
       6.73(17)  7.6(3) 19.48(19)       
      90.0      93.7(2) 90.0      
      V = 1000(40) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 497 obs out of 513 (total:513,skipped:0) (96.88%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
L.-M. par. unrealistic high...
   No constraint
   UB - matrix:
       0.003745    0.000010    0.000084   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003274   -0.000013   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.001290   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003745    0.000010    0.000084   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003274   -0.000013   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.001290   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 497 obs out of 513 (total:513,skipped:0) (96.88%)
    unit cell:
       6.7169(12)  7.6670(18) 19.452(3)       
      89.446(18)  93.751(15)  90.21(2)  
      V = 999.5(3) 
    unit cell:
       6.74(17)  7.6(3) 19.48(19)       
      90.0      93.5(2) 90.0      
      V = 1000(40) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
Smart background used for integration: frame range=       1
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_1.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_1.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_51.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_51.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_101.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_101.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_151.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_151.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_201.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_201.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_251.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_251.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_301.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_351.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_351.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_401.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_401.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=480, width=0.250
  - Required frames: #=50, start=451, end=500,
  - Adjusted required frames (end): #=50, start=431, end=480,
BACKGROUND INFO: Using background file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_431.img
BACKGROUND INFO: Using background sigma file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_backsig_1_431.img
BACKGROUND INFO: Using background info file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_back_1_431.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 44 reflections under beam stop or inside a detector rejection region
 53 reflections due to failed background evaluation

*** 3D integration ended - run 1 ***

Reading tabbin file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_proffitpeak_1"
PROFFIT INFO: Final refinement of average UB and unit cell
   No constraint
   UB - matrix:
      -0.000580    0.002810    0.000606   (  0.000000    0.000001    0.000000 )
       0.002213   -0.001027    0.001012   (  0.000001    0.000001    0.000000 )
       0.002965    0.001329   -0.000530   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000580    0.002810    0.000606   (  0.000000    0.000001    0.000000 )
       0.002213   -0.001027    0.001012   (  0.000001    0.000001    0.000000 )
       0.002965    0.001329   -0.000530   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 497 obs out of 513 (total:513,skipped:0) (96.88%)
    unit cell:
       6.7168(14)  7.6674(14) 19.451(4)        
      89.447(17)  93.753(17)  90.207(18) 
      V = 999.6(3) 
    unit cell:
       6.73(17)  7.6(3) 19.48(19)       
      90.0      93.7(2) 90.0      
      V = 1000(40) 
Writing tabbin file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_proffitpeak"
Discarded reflections:
 44 reflections under beam stop or inside a detector rejection region
 53 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303_1.rrpprof
2647 reflections saved to the file C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.rrpprof
PROFFITMAIN - Finished at Thu Nov  7 04:50:36 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (43.141a 64-bit (release 04-10-2024)) * * *
INPUT: C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.rrpprof
OUTPUT: C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: I-lattice (extinction condition applied)
Outlier rejection type: unknown - programming error
Resolution limits (Ang):  1000.0000-    0.8000
Negative intensity sigma limit:  -3.0
Scan speed scaling applied!
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.666)
21 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-57.0000 max=17270.0000
PROFFIT INFO: signal sum lp corr: min=-0.4749 max=68.4571
PROFFIT INFO: background sum: min=2.0000 max=2462.0000
PROFFIT INFO: background sum sig2: min=36.0000 max=16397.0000
PROFFIT INFO: num of signal pixels: min=47 max=335
PROFFIT INFO: Inet: min=-3.0022 max=821.4849
PROFFIT INFO: sig(Inet): min=0.1460 max=11.7318
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=115.14
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      483     979    1342    1568    1737    2137    2393    2552    2612    2624    2624
Percent     18.4    37.3    51.1    59.8    66.2    81.4    91.2    97.3    99.5   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2647    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2647    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
       821-        38           262           116.50          28.83     100.00
        38-        14           262            22.33          10.04     100.00
        14-         8           262            10.59           6.06     100.00
         8-         5           262             6.25           4.03      84.73
         5-         3           262             3.56           2.51      16.41
         3-         1           262             1.97           1.54       1.15
         1-         1           262             1.02           0.90       0.00
         1-         0           262             0.36           0.38       0.00
         0-         0           262            -0.22          -0.29       0.00
         0-        -3           266            -0.98          -1.05       0.00
------------------------------------------------------------------------------------
       821-        -3          2624            16.11           5.29      40.17
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.73           262            75.09          21.28       82.06
      1.73-      1.38           262            18.96           7.21       63.36
      1.38-      1.21           262            21.76           6.19       51.91
      1.21-      1.10           262            18.20           5.56       46.95
      1.10-      1.02           262            10.13           3.95       43.13
      1.02-      0.96           262             4.60           2.34       30.92
      0.96-      0.91           262             3.87           2.07       29.39
      0.91-      0.87           262             3.83           1.91       24.43
      0.87-      0.83           262             2.32           1.23       15.27
      0.83-      0.80           266             2.57           1.19       14.66
------------------------------------------------------------------------------------
      9.72-      0.80          2624            16.11           5.29       40.17
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_absscale.dat
Started at Thu Nov  7 04:50:36 2024
Sorting 2624 observations
196 unique observations with >     7.00 F2/sig(F2)
2624 observations in 1 runs
Run #  start #  end #  total #
    1       2     477     476
Total number of frames 476
Maximum number of 196 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
2624 observations in 1 runs
Run #  start #  end #  total #
    1       0     159     160
Total number of frames 160
547 observations >     7.00 F2/sig(F2)
547 observations in 1 runs
Run #  start #  end #  total #
    1       0     158     159
Total number of frames 159
Frame #27 of 159 skipped from refinement
Frame #113 of 159 skipped from refinement
Frame #152 of 159 skipped from refinement
3 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.6 (Out of 547 removed 47 = 500, unique = 196)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
500 observations in 1 runs
Run #  start #  end #  total #
    1       1     158     158
Total number of frames 158
Frame #5 of 158 skipped from refinement
Frame #26 of 158 skipped from refinement
Frame #112 of 158 skipped from refinement
Frame #132 of 158 skipped from refinement
Frame #147 of 158 skipped from refinement
Frame #151 of 158 skipped from refinement
Frame #157 of 158 skipped from refinement
7 frames need to be skipped from refinement, because of missing redundant and/or observable data
196 unique data precomputed (should be 196)
196 unique data with 500 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.6 (Out of 500 removed 0 = 500, unique = 196)
196 unique data precomputed (should be 196)
196 unique data with 500 observations
RMS deviation of equivalent data = 0.14041
Rint = 0.09572
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.09572,  wR=   0.15379
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.09178,  wR=   0.14333,  Acormin=0.742,  Acormax=0.959, Acor_av=0.802
 F test:    Probability=0.721, F=     1.070
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.09065,  wR=   0.13550,  Acormin=0.689,  Acormax=1.067, Acor_av=0.814
 F test:    Probability=0.761, F=     1.086
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.09044,  wR=   0.13775,  Acormin=0.669,  Acormax=1.148, Acor_av=0.812
 F test:    Probability=0.715, F=     1.068
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.09029,  wR=   0.12988,  Acormin=0.640,  Acormax=1.084, Acor_av=0.824
 F test:    Probability=0.694, F=     1.061
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.08673,  wR=   0.12528,  Acormin=0.519,  Acormax=1.140, Acor_av=0.837
 F test:    Probability=0.836, F=     1.122
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.21671
There are 151 active scales (one needs to be fixed)
Refinement control: frame scale #98 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 155 pars with 12090 matrix size
Enough LS memory for 12 threads!
Cycle 1
wR=   0.14041
Using Levenberg-Marquardt:    0.00010
New wR=   0.12159
There are 9 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09572 with corrections    0.09093
Rint for all data:        0.21671 with corrections    0.21124
0 observations identified as outliers and rejected
Cycle 2
wR=   0.12159
Using Levenberg-Marquardt:    0.00001
New wR=   0.12203
Using Levenberg-Marquardt:    0.00010
New wR=   0.12152
There are 9 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09572 with corrections    0.09555
Rint for all data:        0.21671 with corrections    0.21354
Final wR=   0.12152
Final frame scales: Min=  1.0000 Max=  1.4819
Final absorption correction factors: Amin=  0.6155 Amax=  1.1442
PROFFIT INFO: Inet (after scale3 abspack): min=-3.6192 max=1029.6030
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=0.1424 max=9.8742

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:3/478
2624 reflections read from tmp file
125 reflections are rejected (91 as outliers, 34 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    526    105    283

Initial Chi^2=   3.41708
Cycle 1, Chi^2=   0.94506
Current error model SIG(F2)^2 =   3.73*(I_RAW + I_BACK)+(0.13729*<F2>)^2
Cycle 2, Chi^2=   1.00135
Current error model SIG(F2)^2 =   3.67*(I_RAW + I_BACK)+(0.11406*<F2>)^2
Cycle 3, Chi^2=   1.00152
Current error model SIG(F2)^2 =   3.75*(I_RAW + I_BACK)+(0.10473*<F2>)^2
Cycle 4, Chi^2=   1.00086
Current error model SIG(F2)^2 =   3.79*(I_RAW + I_BACK)+(0.10013*<F2>)^2
Cycle 5, Chi^2=   1.00046
Current error model SIG(F2)^2 =   3.82*(I_RAW + I_BACK)+(0.09778*<F2>)^2
Cycle 6, Chi^2=   1.00025
Current error model SIG(F2)^2 =   3.83*(I_RAW + I_BACK)+(0.09657*<F2>)^2
Cycle 7, Chi^2=   1.00013
Current error model SIG(F2)^2 =   3.83*(I_RAW + I_BACK)+(0.09594*<F2>)^2
Cycle 8, Chi^2=   1.00007
Current error model SIG(F2)^2 =   3.84*(I_RAW + I_BACK)+(0.09560*<F2>)^2
Final Chi^2=   1.00007
Final error model SIG(F2)^2 =   3.84*(I_RAW + I_BACK)+(0.09560*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1030-        37           262           113.62           8.37     100.00
        37-        14           262            21.78           4.46      93.13
        14-         8           262            10.30           2.99      37.79
         8-         5           262             6.09           1.96       5.34
         5-         3           262             3.53           1.33       1.15
         3-         1           262             1.93           0.81       0.38
         1-         1           262             1.01           0.47       0.00
         1-         0           262             0.36           0.20       0.00
         0-         0           262            -0.23          -0.11       0.00
         0-        -4           266            -1.02          -0.37       0.00
------------------------------------------------------------------------------------
      1030-        -4          2624            15.71           2.01      23.74
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.73           262            76.52           5.65       71.37
      1.73-      1.38           262            18.16           3.13       40.84
      1.38-      1.21           262            19.63           2.59       33.21
      1.21-      1.10           262            16.88           2.38       33.21
      1.10-      1.02           262             9.68           1.85       23.28
      1.02-      0.96           262             4.33           1.16       10.31
      0.96-      0.91           262             3.61           1.04        7.63
      0.91-      0.87           262             3.79           0.98       10.31
      0.87-      0.83           262             2.25           0.65        3.44
      0.83-      0.80           266             2.47           0.64        4.14
------------------------------------------------------------------------------------
      9.72-      0.80          2624            15.71           2.01       23.74
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.73           262            76.52           5.65       71.37
      9.72-      1.38           524            47.34           4.39       56.11
      9.72-      1.21           786            38.10           3.79       48.47
      9.72-      1.10          1048            32.80           3.44       44.66
      9.72-      1.02          1310            28.17           3.12       40.38
      9.72-      0.96          1572            24.20           2.79       35.37
      9.72-      0.91          1834            21.26           2.54       31.41
      9.72-      0.87          2096            19.08           2.35       28.77
      9.72-      0.83          2358            17.21           2.16       25.95
      9.72-      0.80          2624            15.71           2.01       23.74
------------------------------------------------------------------------------------
      9.72-      0.80          2624            15.71           2.01       23.74
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.43.141a\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:1029.603,used system gain:1.0)!

Without outlier rejection...
Rint      0.215; Rsigma      0.249:  data 2624  -> merged 950
With outlier rejection (microED)...
Rint      0.172; Rsigma      0.248:  data 2584  -> merged 950
Rejected total: 40, method 'ADD' 17, method 'SUB' 23

Completeness
direct cell (a, b, c) = (6.730, 7.641, 19.477), (alpha, beta, gamma) = (90.000, 93.700, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800350, 9.718359


completeness table (Laue group: I2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  19.45 -    1.89       84       95     2.50    88.42      210
   1.88 -    1.48       84       95     2.70    88.42      227
   1.48 -    1.27       83       95     2.69    87.37      223
   1.27 -    1.16       80       95     2.77    84.21      222
   1.15 -    1.07       85       95     2.64    89.47      224
   1.07 -    1.01       85       95     2.69    89.47      229
   1.01 -    0.95       84       95     2.87    88.42      241
   0.95 -    0.91       83       95     2.80    87.37      232
   0.91 -    0.87       80       95     2.75    84.21      220
   0.87 -    0.84       84      103     2.70    81.55      227
 ---------------------------------------------------------------
  19.45 -    0.84      832      958     2.71    86.85     2255
DELETE INFO: Deleting .hklgral file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Nov  7 04:50:37 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		43.141a 64-bit (release 04-10-2024),compiled Oct  4 2024,17:17:45


Original cell in Angstroms and degrees: 

   6.716780   7.667427  19.451346  89.4466  93.7525  90.2075 

    2584 Reflections read from file exp_7303.hkl

    1212 Reflections used for space-group determination (up to diffraction limit of 1.04A); mean (I/sigma) =    3.19


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    610    599    609      0    909    805    805   1212


N (int>3sigma) =      0    216    254    234      0    352    335    335    497


Mean intensity =    0.0   27.9   33.5   23.4    0.0   28.2   29.8   31.2   29.5


Mean int/sigma =    0.0    2.9    3.4    3.0    0.0    3.1    3.3    3.2    3.2

Lattice type: I chosen          Volume:       999.55

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000  1.0000  0.0000   -0.5000  0.5000 -0.5000

Unitcell:       6.717    7.667   10.755   69.58   75.26   89.79 

Niggli form:     a.a =    45.115      b.b =    58.789      c.c =   115.663
                 b.c =    28.768      a.c =    18.376      a.b =     0.187 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.654    MONOCLINIC I-lattice R(int) = 0.127 [   759] Vol =    999.6
Cell:    6.717   7.667  19.451   89.45   93.75   90.21    Volume:       999.55
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.109 [   582] Vol =    499.8
Cell:    6.717   7.667  10.755   69.58   75.26   89.79    Volume:       499.78
Matrix:-1.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -0.5000  0.5000 -0.5000

Option [41] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    610    599    609      0    909    805    805   1212


N (int>3sigma) =      0    216    254    234      0    352    335    335    497


Mean intensity =    0.0   27.9   33.5   23.4    0.0   28.2   29.8   31.2   29.5


Mean int/sigma =    0.0    2.9    3.4    3.0    0.0    3.1    3.3    3.2    3.2


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.126 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
         c--   -a-   --b


 N        64    75    17
 N I>3s   26     0    13
 <I>    53.7   0.5 155.2
 <I/s>   3.9   0.2   6.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

            Ia (be=94)     9     A     N     ?     Y     Y     2374     341    0.163      319        6.717 7.667 19.451  89.45 93.75 90.21
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.163      319        20.990 7.667 6.717  90.21 112.37 89.42
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.163      319        19.451 7.667 20.990  89.42 161.38 90.55
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.125      722        6.717 7.667 19.451  89.45 93.75 90.21
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.125      722        20.990 7.667 6.717  90.21 112.37 89.42
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.127      759        19.451 7.667 20.990  89.42 161.38 90.55

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=14.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7303 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.716780   7.667427  19.451346  89.4466  93.7525  90.2075
ZERR   14.00   0.001437   0.001427   0.004122   0.0170   0.0174   0.0178
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
REM  CrysAlisPro recorded range (K): Min=175.0; max=175.0; aver:175.0
TEMP -98
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.p4pgral!
Back-up copy of original file: C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.7301 7.6412 19.4773 90.0000 93.7001 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 2624,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 475
Resolution range: ( 9.704 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

symmetry 2  -X+1/2,  Y,  -Z

symmetry 3  -X,  -Y,  -Z

symmetry 4  X+1/2,  -Y,  Z

symmetry 5  X+1/2,  Y+1/2,  Z+1/2

symmetry 6  -X,  Y+1/2,  -Z+1/2

symmetry 7  -X+1/2,  -Y+1/2,  -Z+1/2

symmetry 8  X,  -Y+1/2,  Z+1/2

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_crystal.ini

Details for the 1st batch:
cell: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
cell fixed flags: 0 0 0 0 0 0
mat U:  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
mosaicity: 0.000
start and end: 0.00  0.00
--------------------------------------------------------
ATTENTION: Scala (CCP4 6.0.0) always numerates runs from one.
If a run is bigger than 100 frames then the run is divided to several runs
not bigger than 100 frames.
 
Printout for space group/lattice conditions: 'Table skips lattice extinct reflections'
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
       989-       37      257      242        95       2.5         118.62       8.43    0.075    0.057    0.086
        37-       13      273      255        95       2.7          21.73       4.38    0.246    0.182    0.304
        13-        7      271      269        95       2.8           9.73       2.70    0.375    0.262    0.447
         7-        5      275      270        95       2.8           5.72       1.79    0.446    0.323    0.577
         5-        3      280      280        95       2.9           3.67       1.20    0.646    0.444    0.797
         3-        2      253      253        95       2.7           2.36       0.87    0.659    0.493    0.904
         2-        1      241      241        95       2.5           1.46       0.57    0.647    0.528    0.969
         1-        1      277      277        95       2.9           0.77       0.32    0.805    0.576    1.327
         1-        0      262      262        95       2.8           0.26       0.13    0.950    0.727    3.639
         0-       -4      235      235        95       2.5          -0.42      -0.15    0.736    0.595    0.000
-----------------------------------------------------------------------------------------------------------------
       989-       -4     2624     2584       950       2.7          15.70       1.99    0.172    0.127    0.199
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  9.72- 1.78      248      243       96                2.5          79.22      5.74     0.066    0.051    0.076    0.994
  1.78- 1.39      266      260       97                2.7          20.04      3.26     0.148    0.113    0.194    0.968
  1.39- 1.21      267      260       95                2.7          19.72      2.59     0.187    0.138    0.211    0.979
  1.21- 1.09      268      261       97                2.7          16.64      2.34     0.233    0.172    0.275    0.953
  1.09- 1.01      275      268       98                2.7           9.30      1.80     0.266    0.193    0.335    0.930
  1.01- 0.95      273      270       97                2.8           4.22      1.16     0.439    0.301    0.535    0.854
  0.95- 0.91      265      264       95                2.8           3.48      1.02     0.450    0.322    0.567    0.751
  0.91- 0.86      270      268       93                2.9           3.73      0.94     0.528    0.375    0.715    0.612
  0.86- 0.83      233      233       90                2.6           2.10      0.62     0.656    0.510    0.956    0.402
  0.83- 0.80      259      257       92                2.8           2.33      0.62     0.657    0.491    1.027    0.136
--------------------------------------------------------------------------------------------------------------------------
  9.72- 0.80     2624     2584      950                2.7          15.70      1.99     0.172    0.127    0.199    0.988
  9.72- 0.84     2291     2253      831                2.7          17.69      2.20     0.162    0.120    0.186    0.989
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  9.72- 1.78      243      110       96    87.3        2.5          79.22      9.55     0.066    0.051    0.076    0.994
  1.78- 1.39      260      110       97    88.2        2.7          20.04      5.50     0.148    0.113    0.194    0.968
  1.39- 1.21      260      110       95    86.4        2.7          19.72      4.49     0.187    0.138    0.211    0.979
  1.21- 1.09      261      110       97    88.2        2.7          16.64      3.99     0.233    0.172    0.275    0.953
  1.09- 1.01      268      110       98    89.1        2.7           9.30      3.13     0.266    0.193    0.335    0.930
  1.01- 0.95      270      110       97    88.2        2.8           4.22      2.05     0.439    0.301    0.535    0.854
  0.95- 0.91      264      110       95    86.4        2.8           3.48      1.85     0.450    0.322    0.567    0.751
  0.91- 0.86      268      110       93    84.5        2.9           3.73      1.78     0.528    0.375    0.715    0.612
  0.86- 0.83      233      110       90    81.8        2.6           2.10      1.13     0.656    0.510    0.956    0.402
  0.83- 0.80      257      116       92    79.3        2.8           2.33      1.22     0.657    0.491    1.027    0.136
--------------------------------------------------------------------------------------------------------------------------
  9.72- 0.80     2584     1106      950    85.9        2.7          15.70      3.44     0.172    0.127    0.199    0.988
  9.72- 0.84     2253      957      831    86.8        2.7          17.69      3.78     0.162    0.120    0.186    0.989
Reading tabbin file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:              1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
RRPPROF to HKL transformation matrix:    1.0   0.0   0.0   0.0   1.0   0.0   0.0   0.0   1.0
   No constraint
   UB - matrix:
      -0.000580    0.002810    0.000606   (  0.000000    0.000001    0.000000 )
       0.002213   -0.001027    0.001012   (  0.000001    0.000001    0.000000 )
       0.002965    0.001329   -0.000530   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000580    0.002810    0.000606   (  0.000000    0.000001    0.000000 )
       0.002213   -0.001027    0.001012   (  0.000001    0.000001    0.000000 )
       0.002965    0.001329   -0.000530   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.7168(14)  7.6674(14) 19.451(4)        
      89.447(17)  93.753(17)  90.207(18) 
      V = 999.6(3) 
    unit cell:
       6.73(17)  7.6(3) 19.48(19)       
      90.0      93.7(2) 90.0      
      V = 1000(40) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: I-lattice (extinction condition applied)
Run 1 Omega scan: (-60.000 - 60.000,480 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=663.666)
21 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-57.0000 max=17270.0000
PROFFIT INFO: signal sum lp corr: min=-0.4749 max=68.4571
PROFFIT INFO: background sum: min=2.0000 max=2462.0000
PROFFIT INFO: background sum sig2: min=36.0000 max=16397.0000
PROFFIT INFO: num of signal pixels: min=47 max=335
PROFFIT INFO: Inet: min=-3.0022 max=821.4849
PROFFIT INFO: sig(Inet): min=0.1460 max=11.7318
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=115.14
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)      966    1958    2684    3136    3474    4274    4786    5104    5224    5248    5248
Percent     18.4    37.3    51.1    59.8    66.2    81.4    91.2    97.3    99.5   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         2647    100.00 (completely separated)
 10- 20            0      0.00
 20- 30            0      0.00
 30- 40            0      0.00
 40- 50            0      0.00
 50- 60            0      0.00
 60- 70            0      0.00
 70- 80            0      0.00
 80- 90            0      0.00
 90-100            0      0.00 (completely overlapped)
Overall         2647    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
       821-        38           262           116.50          28.83     100.00
        38-        14           262            22.33          10.04     100.00
        14-         8           262            10.59           6.06     100.00
         8-         5           262             6.25           4.03      84.73
         5-         3           262             3.56           2.51      16.41
         3-         1           262             1.97           1.54       1.15
         1-         1           262             1.02           0.90       0.00
         1-         0           262             0.36           0.38       0.00
         0-         0           262            -0.22          -0.29       0.00
         0-        -3           266            -0.98          -1.05       0.00
------------------------------------------------------------------------------------
       821-        -3          2624            16.11           5.29      40.17
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.73           262            75.09          21.28       82.06
      1.73-      1.38           262            18.96           7.21       63.36
      1.38-      1.21           262            21.76           6.19       51.91
      1.21-      1.10           262            18.20           5.56       46.95
      1.10-      1.02           262            10.13           3.95       43.13
      1.02-      0.96           262             4.60           2.34       30.92
      0.96-      0.91           262             3.87           2.07       29.39
      0.91-      0.87           262             3.83           1.91       24.43
      0.87-      0.83           262             2.32           1.23       15.27
      0.83-      0.80           266             2.57           1.19       14.66
------------------------------------------------------------------------------------
      9.72-      0.80          2624            16.11           5.29       40.17
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\plots_red\exp_7303_absscale.dat
Started at Thu Nov  7 04:50:40 2024
Sorting 2624 observations
196 unique observations with >     7.00 F2/sig(F2)
2624 observations in 1 runs
Run #  start #  end #  total #
    1       2     477     476
Total number of frames 476
Maximum number of 196 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
2624 observations in 1 runs
Run #  start #  end #  total #
    1       0     159     160
Total number of frames 160
547 observations >     7.00 F2/sig(F2)
547 observations in 1 runs
Run #  start #  end #  total #
    1       0     158     159
Total number of frames 159
Frame #27 of 159 skipped from refinement
Frame #113 of 159 skipped from refinement
Frame #152 of 159 skipped from refinement
3 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.6 (Out of 547 removed 47 = 500, unique = 196)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 2/m (b)
 
500 observations in 1 runs
Run #  start #  end #  total #
    1       1     158     158
Total number of frames 158
Frame #5 of 158 skipped from refinement
Frame #26 of 158 skipped from refinement
Frame #112 of 158 skipped from refinement
Frame #132 of 158 skipped from refinement
Frame #147 of 158 skipped from refinement
Frame #151 of 158 skipped from refinement
Frame #157 of 158 skipped from refinement
7 frames need to be skipped from refinement, because of missing redundant and/or observable data
196 unique data precomputed (should be 196)
196 unique data with 500 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.6 (Out of 500 removed 0 = 500, unique = 196)
196 unique data precomputed (should be 196)
196 unique data with 500 observations
RMS deviation of equivalent data = 0.14041
Rint = 0.09572
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.09572,  wR=   0.15379
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.09178,  wR=   0.14333,  Acormin=0.742,  Acormax=0.959, Acor_av=0.802
 F test:    Probability=0.721, F=     1.070
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.09065,  wR=   0.13550,  Acormin=0.689,  Acormax=1.067, Acor_av=0.814
 F test:    Probability=0.761, F=     1.086
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.09045,  wR=   0.13776,  Acormin=0.669,  Acormax=1.148, Acor_av=0.812
 F test:    Probability=0.715, F=     1.068
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.09029,  wR=   0.12989,  Acormin=0.640,  Acormax=1.084, Acor_av=0.824
 F test:    Probability=0.693, F=     1.061
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.08669,  wR=   0.12526,  Acormin=0.518,  Acormax=1.141, Acor_av=0.837
 F test:    Probability=0.838, F=     1.123
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007

Choosing minimum absorption correction model (ne=2, no=0) due to no significant data quality improvement using higher order models

Combined refinement in use
Rint:    0.21671
There are 151 active scales (one needs to be fixed)
Refinement control: frame scale #98 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 155 pars with 12090 matrix size
Enough LS memory for 12 threads!
Cycle 1
wR=   0.14041
Using Levenberg-Marquardt:    0.00010
New wR=   0.12159
There are 9 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09572 with corrections    0.09093
Rint for all data:        0.21671 with corrections    0.21124
0 observations identified as outliers and rejected
Cycle 2
wR=   0.12159
Using Levenberg-Marquardt:    0.00001
New wR=   0.12203
Using Levenberg-Marquardt:    0.00010
New wR=   0.12152
There are 9 clusters with unrefined scales (size 1-1)
Rint for refined data:    0.09572 with corrections    0.09555
Rint for all data:        0.21671 with corrections    0.21354
Final wR=   0.12152
Final frame scales: Min=  1.0000 Max=  1.4819
Final absorption correction factors: Amin=  0.6155 Amax=  1.1442
PROFFIT INFO: Inet (after scale3 abspack): min=-3.6192 max=1029.6036
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=0.1424 max=9.8742

******************************************************************************
*                 E R R O R   M O D E L   C A L C U L A T I O N              *
******************************************************************************

Input file: C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:3/478
2624 reflections read from tmp file
125 reflections are rejected (91 as outliers, 34 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    526    105    283

Initial Chi^2=   3.41708
Cycle 1, Chi^2=   0.94506
Current error model SIG(F2)^2 =   3.73*(I_RAW + I_BACK)+(0.13729*<F2>)^2
Cycle 2, Chi^2=   1.00135
Current error model SIG(F2)^2 =   3.67*(I_RAW + I_BACK)+(0.11406*<F2>)^2
Cycle 3, Chi^2=   1.00152
Current error model SIG(F2)^2 =   3.75*(I_RAW + I_BACK)+(0.10473*<F2>)^2
Cycle 4, Chi^2=   1.00086
Current error model SIG(F2)^2 =   3.79*(I_RAW + I_BACK)+(0.10013*<F2>)^2
Cycle 5, Chi^2=   1.00046
Current error model SIG(F2)^2 =   3.82*(I_RAW + I_BACK)+(0.09778*<F2>)^2
Cycle 6, Chi^2=   1.00025
Current error model SIG(F2)^2 =   3.83*(I_RAW + I_BACK)+(0.09657*<F2>)^2
Cycle 7, Chi^2=   1.00013
Current error model SIG(F2)^2 =   3.83*(I_RAW + I_BACK)+(0.09594*<F2>)^2
Cycle 8, Chi^2=   1.00007
Current error model SIG(F2)^2 =   3.84*(I_RAW + I_BACK)+(0.09560*<F2>)^2
Final Chi^2=   1.00007
Final error model SIG(F2)^2 =   3.84*(I_RAW + I_BACK)+(0.09560*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      1030-        37           262           113.62           8.37     100.00
        37-        14           262            21.78           4.46      93.13
        14-         8           262            10.30           2.99      37.79
         8-         5           262             6.09           1.96       5.34
         5-         3           262             3.53           1.33       1.15
         3-         1           262             1.93           0.81       0.38
         1-         1           262             1.01           0.47       0.00
         1-         0           262             0.36           0.20       0.00
         0-         0           262            -0.23          -0.11       0.00
         0-        -4           266            -1.02          -0.37       0.00
------------------------------------------------------------------------------------
      1030-        -4          2624            15.71           2.01      23.74
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.73           262            76.52           5.65       71.37
      1.73-      1.38           262            18.16           3.13       40.84
      1.38-      1.21           262            19.63           2.59       33.21
      1.21-      1.10           262            16.88           2.38       33.21
      1.10-      1.02           262             9.68           1.85       23.28
      1.02-      0.96           262             4.33           1.16       10.31
      0.96-      0.91           262             3.61           1.04        7.63
      0.91-      0.87           262             3.79           0.98       10.31
      0.87-      0.83           262             2.25           0.65        3.44
      0.83-      0.80           266             2.47           0.64        4.14
------------------------------------------------------------------------------------
      9.72-      0.80          2624            15.71           2.01       23.74
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      9.72-      1.73           262            76.52           5.65       71.37
      9.72-      1.38           524            47.34           4.39       56.11
      9.72-      1.21           786            38.10           3.79       48.47
      9.72-      1.10          1048            32.80           3.44       44.66
      9.72-      1.02          1310            28.17           3.12       40.38
      9.72-      0.96          1572            24.20           2.79       35.37
      9.72-      0.91          1834            21.26           2.54       31.41
      9.72-      0.87          2096            19.08           2.35       28.77
      9.72-      0.83          2358            17.21           2.16       25.95
      9.72-      0.80          2624            15.71           2.01       23.74
------------------------------------------------------------------------------------
      9.72-      0.80          2624            15.71           2.01       23.74
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.43.141a\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:1029.604,used system gain:1.0)!

Without outlier rejection...
Rint      0.215; Rsigma      0.249:  data 2624  -> merged 950
With outlier rejection (microED)...
Rint      0.172; Rsigma      0.248:  data 2584  -> merged 950
Rejected total: 40, method 'ADD' 17, method 'SUB' 23

Completeness
direct cell (a, b, c) = (6.730, 7.641, 19.477), (alpha, beta, gamma) = (90.000, 93.700, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800350, 9.718364


completeness table (Laue group: I2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  19.45 -    1.89       84       95     2.50    88.42      210
   1.88 -    1.48       84       95     2.70    88.42      227
   1.48 -    1.27       83       95     2.69    87.37      223
   1.27 -    1.16       80       95     2.77    84.21      222
   1.15 -    1.07       85       95     2.64    89.47      224
   1.07 -    1.01       85       95     2.69    89.47      229
   1.01 -    0.95       84       95     2.87    88.42      241
   0.95 -    0.91       83       95     2.80    87.37      232
   0.91 -    0.87       80       95     2.75    84.21      220
   0.87 -    0.84       84      103     2.70    81.55      227
 ---------------------------------------------------------------
  19.45 -    0.84      832      958     2.71    86.85     2255
DELETE INFO: Deleting .hklgral file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.hklgral)
DELETE INFO: Deleting .p4pgral file... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Nov  7 04:50:37 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		43.141a 64-bit (release 04-10-2024),compiled Oct  4 2024,17:17:45


Original cell in Angstroms and degrees: 

   6.716780   7.667427  19.451346  89.4466  93.7525  90.2075 

    2584 Reflections read from file exp_7303.hkl

    1212 Reflections used for space-group determination (up to diffraction limit of 1.04A); mean (I/sigma) =    3.19


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    610    599    609      0    909    805    805   1212


N (int>3sigma) =      0    216    254    234      0    352    335    335    497


Mean intensity =    0.0   27.9   33.5   23.4    0.0   28.2   29.8   31.2   29.5


Mean int/sigma =    0.0    2.9    3.4    3.0    0.0    3.1    3.3    3.2    3.2

Lattice type: I chosen          Volume:       999.55

-------------------------------------------------------------------------------

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -1.0000  0.0000  0.0000    0.0000  1.0000  0.0000   -0.5000  0.5000 -0.5000

Unitcell:       6.717    7.667   10.755   69.58   75.26   89.79 

Niggli form:     a.a =    45.115      b.b =    58.789      c.c =   115.663
                 b.c =    28.768      a.c =    18.376      a.b =     0.187 

-------------------------------------------------------------------------------

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.654    MONOCLINIC I-lattice R(int) = 0.127 [   759] Vol =    999.6
Cell:    6.717   7.667  19.451   89.45   93.75   90.21    Volume:       999.55
Matrix: 1.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  1.0000
------------------------------------------------------------------------------
Option: [31]  err=   0.000     TRICLINIC P-lattice R(int) = 0.109 [   582] Vol =    499.8
Cell:    6.717   7.667  10.755   69.58   75.26   89.79    Volume:       499.78
Matrix:-1.0000  0.0000  0.0000  0.0000  1.0000  0.0000 -0.5000  0.5000 -0.5000

Option [41] selected

-------------------------------------------------------------------------------

SPACE GROUP DETERMINATION


Lattice exceptions:  P      A      B      C      I      F     Obv    Rev    All
          


N (total) =           0    610    599    609      0    909    805    805   1212


N (int>3sigma) =      0    216    254    234      0    352    335    335    497


Mean intensity =    0.0   27.9   33.5   23.4    0.0   28.2   29.8   31.2   29.5


Mean int/sigma =    0.0    2.9    3.4    3.0    0.0    3.1    3.3    3.2    3.2


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.126 [expected .968 centrosym and .736 non-centrosym]

 Systematic absence exceptions:
         c--   -a-   --b


 N        64    75    17
 N I>3s   26     0    13
 <I>    53.7   0.5 155.2
 <I/s>   3.9   0.2   6.5


  Space Group           No.   C/A   En.   O.A.  Pie.  Pyr.   CCDC    ICSD    R(int)   N(eq)

            Ia (be=94)     9     A     N     ?     Y     Y     2374     341    0.163      319        6.717 7.667 19.451  89.45 93.75 90.21
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.163      319        20.990 7.667 6.717  90.21 112.37 89.42
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.163      319        19.451 7.667 20.990  89.42 161.38 90.55
          I2/a (be=94)    15     C     N     N     N     N    17248    2451    0.125      722        6.717 7.667 19.451  89.45 93.75 90.21
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.125      722        20.990 7.667 6.717  90.21 112.37 89.42
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.127      759        19.451 7.667 20.990  89.42 161.38 90.55

 I2/a		 2/m		 Monoclinic

  (1)  x, y, z                            (2) -x+1/2, y,-z 
  (3) -x,-y,-z                            (4)  x+1/2,-y, z 
   
Chemical formula: Al C H N O; Z=14.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7303 in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.716780   7.667427  19.451346  89.4466  93.7525  90.2075
ZERR   14.00   0.001437   0.001427   0.004122   0.0170   0.0174   0.0178
LATT  2
SYMM -x+1/2, y,-z 
REM SFAC C H N O Al
REM ED SFAC according to UCLA
SFAC C 0.600 40.938 0.136 0.374 0.547 3.278 1.225 13.013 0 0 0.000 0.00 0.00 1.000
SFAC H 0.129 37.737 0.036 0.553 0.127 3.772 0.236 13.518 0 0 0.000 0.00 0.00 1.000
SFAC N 0.482 31.526 0.135 0.324 0.519 2.607 1.075 10.017 0 0 0.000 0.00 0.00 1.000
SFAC O 0.392 25.675 0.144 0.306 0.511 2.272 0.937 8.270 0 0 0.000 0.00 0.00 1.000
SFAC AL 1.913 80.500 0.359 0.454 0.974 3.780 2.638 23.357 0 0 0.000 0.00 0.00 1.000
UNIT 14.00 14.00 14.00 14.00 14.00
REM  CrysAlisPro recorded range (K): Min=175.0; max=175.0; aver:175.0
TEMP -98
TREF
HKLF 4
END

Due to the lattice reduction and/or space group transformation(s) a new hkl and p4p file will be output!
The orignal files are backed up as *.p4pgral and *.hklgral!
Back-up copy of original file: C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.p4pgral!
Back-up copy of original file: C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.7301 7.6412 19.4773 90.0000 93.7001 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=1;
wavelength: 0.0251
number of refl: 2624,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 475
Resolution range: ( 9.704 - 0.800)
number of symmetry operations: 8
number of primitive operations: 4
space group: 15 I12/a1
lattice type: I, laue group: 2/m (b-unique)
point group name: PG2/m
symmetry 1  X,  Y,  Z

symmetry 2  -X+1/2,  Y,  -Z

symmetry 3  -X,  -Y,  -Z

symmetry 4  X+1/2,  -Y,  Z

symmetry 5  X+1/2,  Y+1/2,  Z+1/2

symmetry 6  -X,  Y+1/2,  -Z+1/2

symmetry 7  -X+1/2,  -Y+1/2,  -Z+1/2

symmetry 8  X,  -Y+1/2,  Z+1/2

dd: 0.000
pixel limits on detector: 0.0 0.0   0.0 0.0 
SG is taken from GRAL
trans matrix is taken from GRAL
lattice and cell is taken from C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_crystal.ini

Details for the 1st batch:
cell: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
cell fixed flags: 0 0 0 0 0 0
mat U:  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
	  0.0000  0.0000  0.0000
mosaicity: 0.000
start and end: 0.00  0.00
--------------------------------------------------------
ATTENTION: Scala (CCP4 6.0.0) always numerates runs from one.
If a run is bigger than 100 frames then the run is divided to several runs
not bigger than 100 frames.
 
Printout for space group/lattice conditions: 'Table skips lattice extinct reflections'
 
Note: The Rint, Rsigma and RsigmaB values are computed for redundant data only!
	Mean F2 and F2/sig(F2) are given for all measured values!
Note: The RsigmaA values are computed for all measured values!

Help: For more information about computations of rint and rsigma please look into Crysalis help: 
 file:__#HELP_DTheoryAlgorithm_DataReductionOutput.html
 

Statistics vs intensity - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
       989-       37      257      242        95       2.5         118.62       8.43    0.075    0.057    0.086
        37-       13      273      255        95       2.7          21.73       4.38    0.246    0.182    0.304
        13-        7      271      269        95       2.8           9.73       2.70    0.375    0.262    0.447
         7-        5      275      270        95       2.8           5.72       1.79    0.446    0.323    0.577
         5-        3      280      280        95       2.9           3.67       1.20    0.646    0.444    0.797
         3-        2      253      253        95       2.7           2.36       0.87    0.659    0.493    0.904
         2-        1      241      241        95       2.5           1.46       0.57    0.647    0.528    0.969
         1-        1      277      277        95       2.9           0.77       0.32    0.805    0.576    1.327
         1-        0      262      262        95       2.8           0.26       0.13    0.950    0.727    3.639
         0-       -4      235      235        95       2.5          -0.42      -0.15    0.736    0.595    0.000
-----------------------------------------------------------------------------------------------------------------
       989-       -4     2624     2584       950       2.7          15.70       1.99    0.172    0.127    0.199
 

Statistics vs resolution - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  9.72- 1.78      248      243       96                2.5          79.22      5.74     0.066    0.051    0.076    0.994
  1.78- 1.39      266      260       97                2.7          20.04      3.26     0.148    0.113    0.194    0.968
  1.39- 1.21      267      260       95                2.7          19.72      2.59     0.187    0.138    0.211    0.979
  1.21- 1.09      268      261       97                2.7          16.64      2.34     0.233    0.172    0.275    0.953
  1.09- 1.01      275      268       98                2.7           9.30      1.80     0.266    0.193    0.335    0.930
  1.01- 0.95      273      270       97                2.8           4.22      1.16     0.439    0.301    0.535    0.854
  0.95- 0.91      265      264       95                2.8           3.48      1.02     0.450    0.322    0.567    0.751
  0.91- 0.86      270      268       93                2.9           3.73      0.94     0.528    0.375    0.715    0.612
  0.86- 0.83      233      233       90                2.6           2.10      0.62     0.656    0.510    0.956    0.402
  0.83- 0.80      259      257       92                2.8           2.33      0.62     0.657    0.491    1.027    0.136
--------------------------------------------------------------------------------------------------------------------------
  9.72- 0.80     2624     2584      950                2.7          15.70      1.99     0.172    0.127    0.199    0.988
  9.72- 0.84     2291     2253      831                2.7          17.69      2.20     0.162    0.120    0.186    0.989
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: I2/m (b-unique)	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  9.72- 1.78      243      110       96    87.3        2.5          79.22      9.55     0.066    0.051    0.076    0.994
  1.78- 1.39      260      110       97    88.2        2.7          20.04      5.50     0.148    0.113    0.194    0.968
  1.39- 1.21      260      110       95    86.4        2.7          19.72      4.49     0.187    0.138    0.211    0.979
  1.21- 1.09      261      110       97    88.2        2.7          16.64      3.99     0.233    0.172    0.275    0.953
  1.09- 1.01      268      110       98    89.1        2.7           9.30      3.13     0.266    0.193    0.335    0.930
  1.01- 0.95      270      110       97    88.2        2.8           4.22      2.05     0.439    0.301    0.535    0.854
  0.95- 0.91      264      110       95    86.4        2.8           3.48      1.85     0.450    0.322    0.567    0.751
  0.91- 0.86      268      110       93    84.5        2.9           3.73      1.78     0.528    0.375    0.715    0.612
  0.86- 0.83      233      110       90    81.8        2.6           2.10      1.13     0.656    0.510    0.956    0.402
  0.83- 0.80      257      116       92    79.3        2.8           2.33      1.22     0.657    0.491    1.027    0.136
--------------------------------------------------------------------------------------------------------------------------
  9.72- 0.80     2584     1106      950    85.9        2.7          15.70      3.44     0.172    0.127    0.199    0.988
  9.72- 0.84     2253      957      831    86.8        2.7          17.69      3.78     0.162    0.120    0.186    0.989
Reduction sum: file:///C:/Users/khai.truong/OneDrive%20-%20Rigaku%20Americas%20Holding/Desktop/Data/Delft/SAN14-2/MIL-53-75NH225CH3/exp_7303/exp_7303_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2584 reflections on 480 frames saved into C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 5357 reflections on 39 virtual frames (width 20, step 12) saved into C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 4473 reflections on 39 batch frames (width 5.00, step 3.00) saved into C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_dyn.cif_cap
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6
AUTOCHEM INFO: HKL file successfully validated for the use with AutoChem 6, ED extension
AUTOCHEM INFO: _dyn.cif_cap file successfully validated for the use with AutoChem 6, ED extension
Reading tabbin file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_proffitpeak"
Data reduction ended at Thu Nov  7 04:50:42 2024

PROIPC parameters:
  - # of subprocesses 4; visible = 0

  - # of cores for subprocess 3

DELETE INFO: Deleting process files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\khai.truong_process_action_ph_*.*)
Writing peak hunting process PROIPC file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\multi-process\khai.truong_process_action_ph_0.cap_proc"
Writing peak hunting process PROIPC file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\multi-process\khai.truong_process_action_ph_1.cap_proc"
Writing peak hunting process PROIPC file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\multi-process\khai.truong_process_action_ph_2.cap_proc"
Writing peak hunting process PROIPC file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\multi-process\khai.truong_process_action_ph_3.cap_proc"
DELETE INFO: Deleting tmp bitbgmap files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\exp_7303*.bbm)
DELETE INFO: Deleting process status files... (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\tmp\khai.truong_process_*.status)
PROIPC INFO: Initializing 4 processes with 3 cores each...
PROIPC INFO: 4 processes with 3 cores each started asynchronously after 79 ms
PROIPC INFO: 4 processes with 3 cores each entered idle after 3325 ms.
PROIPC INFO: Inter-Process-Communication started at Thu Nov  7 04:51:10 2024 (PID: 14744)
History log file:
FILE:C:\Xcalibur\log\crysalispro_red_proipc0LOGThu-Nov-07-04-51-09-2024.txt
Experiment log file:
FILE:C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\log\crysalispro_red_proipc0LOGThu-Nov-07-04-51-09-2024.txt
PROIPC INFO: Inter-Process-Communication started at Thu Nov  7 04:51:10 2024 (PID: 41936)
History log file:
FILE:C:\Xcalibur\log\crysalispro_red_proipc1LOGThu-Nov-07-04-51-09-2024.txt
Experiment log file:
FILE:C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\log\crysalispro_red_proipc1LOGThu-Nov-07-04-51-08-2024.txt
PROIPC INFO: Inter-Process-Communication started at Thu Nov  7 04:51:10 2024 (PID: 23004)
History log file:
FILE:C:\Xcalibur\log\crysalispro_red_proipc2LOGThu-Nov-07-04-51-09-2024.txt
Experiment log file:
FILE:C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\log\crysalispro_red_proipc2LOGThu-Nov-07-04-51-09-2024.txt
PROIPC INFO: Inter-Process-Communication started at Thu Nov  7 04:51:10 2024 (PID: 18712)
History log file:
FILE:C:\Xcalibur\log\crysalispro_red_proipc3LOGThu-Nov-07-04-51-09-2024.txt
Experiment log file:
FILE:C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\log\crysalispro_red_proipc3LOGThu-Nov-07-04-51-09-2024.txt
PROIPC INFO: Finished initializing 4 processes with 3 cores each in 3577 ms.
PROIPC INFO: Processing 4 processes with 3 cores each...
PROIPC INFO: Finished processing 4 processes with 3 cores each in 9037 ms.
PROIPC INFO: Shutting down 4 processes with 3 cores each...
PROIPC INFO: Inter-Process-Communication finished at Thu Nov  7 04:51:19 2024 (PID: 14744)
PROIPC INFO: Inter-Process-Communication finished at Thu Nov  7 04:51:21 2024 (PID: 23004)
PROIPC INFO: Inter-Process-Communication finished at Thu Nov  7 04:51:21 2024 (PID: 18712)
PROIPC INFO: Inter-Process-Communication finished at Thu Nov  7 04:51:21 2024 (PID: 41936)
PROIPC INFO: Shut down 4 processes with 3 cores each in 1643 ms.
Reading tabbin file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\khai.truong_process_action_ph_0_peakhunt"
Reading tabbin file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\khai.truong_process_action_ph_1_peakhunt"
Reading tabbin file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\khai.truong_process_action_ph_2_peakhunt"
Reading tabbin file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\khai.truong_process_action_ph_3_peakhunt"
   UB - matrix:
      -0.000585    0.002812    0.000616   (  0.000002    0.000003    0.000002 )
       0.002215   -0.001031    0.001016   (  0.000002    0.000002    0.000001 )
       0.002964    0.001332   -0.000532   (  0.000002    0.000003    0.000002 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 365 obs out of 1012 (total:1012,skipped:0) (36.07%)
    unit cell:
       6.714(5)  7.657(8) 19.319(17)       
      89.66(8)  93.67(7)  90.11(7)   
      V = 991(2) 
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1730951483!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 162(sub) 410(all), aP(44, 0)    6.70   10.82   35.89  94.94  94.92 104.45 pr:   2494.66, r:    2494.66
UM TTTSOLUTION  2:   2 161(sub) 399(all), aP(31, 0)   10.81   35.91   40.55  73.41  85.05  85.01 pr:  15000.75, r:   15000.75
UM TTTSOLUTION  3:   3 158(sub) 395(all), aP(44, 0)   31.25   38.38   39.27 106.91  99.75 111.10 pr:  40005.15, r:   40005.15
UM TTTSOLUTION  4:   4 167(sub) 393(all), aP(31, 0)   10.82   32.52   35.87  83.50  85.05  89.30 pr:  12494.13, r:   12494.13
UM TTTSOLUTION  5:   5 132(sub) 383(all), aP(31, 0)   14.11   15.34   20.35  78.99  73.07  74.37 pr:   4027.30, r:    4027.30
UM TTTSOLUTION  6:   6 143(sub) 382(all), mI(27, 2)   20.95    7.70   26.86  89.79 112.34  90.61 pr:   2002.71, r:    4005.43
UM TTTSOLUTION  7:   7 147(sub) 380(all), aP(31, 0)    6.72   10.76   21.76  82.91  83.04  75.25 pr:   1503.13, r:    1503.13
Peak table: 500(sub) 1012(all)
Best cell:   162 indexed, Niggli aP(44, 0):     6.70    10.82    35.89    94.94    94.92   104.45 prim:   2494.66, red:    2494.66
UM TTTSOLUTION  1:   8 162(sub) 410(all), aP(44, 0)    6.70   10.82   35.89  94.94  94.92 104.45 pr:   2494.66, r:    2494.66
UM TTTSOLUTION  2:   9 147(sub) 414(all), aP(31, 0)   22.18   22.24   25.91  65.58  82.19  66.02 pr:  10628.93, r:   10628.93
UM TTTSOLUTION  3:  10 180(sub) 403(all), aP(44, 0)   24.19   26.27   38.21  90.39 108.13 102.17 pr:  22485.08, r:   22485.08
UM TTTSOLUTION  4:  11 161(sub) 399(all), aP(31, 0)   10.81   35.91   40.55  73.41  85.05  85.01 pr:  15000.75, r:   15000.75
UM TTTSOLUTION  5:  12 158(sub) 395(all), aP(44, 0)   31.25   38.38   39.27 106.91  99.75 111.10 pr:  40005.15, r:   40005.15
UM TTTSOLUTION  6:  13 167(sub) 393(all), aP(31, 0)   10.82   32.52   35.87  83.50  85.05  89.30 pr:  12494.13, r:   12494.13
UM TTTSOLUTION  7:  14 132(sub) 383(all), aP(31, 0)   14.11   15.34   20.35  78.99  73.07  74.37 pr:   4027.30, r:    4027.30
Peak table: 500(sub) 1012(all)
Best cell:   162 indexed, Niggli aP(44, 0):     6.70    10.82    35.89    94.94    94.92   104.45 prim:   2494.66, red:    2494.66
UM TTTSOLUTION  1:  15 162(sub) 410(all), aP(44, 0)    6.70   10.82   35.89  94.94  94.92 104.45 pr:   2494.66, r:    2494.66
UM TTTSOLUTION  2:  16 172(sub) 414(all), aP(31, 0)   10.80   16.72   20.31  79.72  81.69  76.78 pr:   3491.27, r:    3491.27
UM TTTSOLUTION  3:  17 173(sub) 406(all), aP(44, 0)   24.19   25.37   42.99 101.77  95.97 101.68 pr:  24993.75, r:   24993.75
UM TTTSOLUTION  4:  18 180(sub) 403(all), aP(44, 0)   24.19   26.27   38.21  90.39 108.13 102.17 pr:  22485.08, r:   22485.08
UM TTTSOLUTION  5:  19 160(sub) 401(all), aP(44, 0)   20.31   24.18   38.21 108.10  96.55  96.18 pr:  17517.37, r:   17517.37
UM TTTSOLUTION  6:  20 150(sub) 397(all), aP(31, 0)   10.82   25.40   41.08  78.22  87.27  88.96 pr:  11039.05, r:   11039.05
UM TTTSOLUTION  7:  21 158(sub) 395(all), aP(44, 0)   31.25   38.38   39.27 106.91  99.75 111.10 pr:  40005.15, r:   40005.15
Peak table: 500(sub) 1012(all)
Best cell:   162 indexed, Niggli aP(44, 0):     6.70    10.82    35.89    94.94    94.92   104.45 prim:   2494.66, red:    2494.66
UM TTTSOLUTION  1:  22 162(sub) 410(all), aP(44, 0)    6.70   10.82   35.89  94.94  94.92 104.45 pr:   2494.66, r:    2494.66
UM TTTSOLUTION  2:  23 172(sub) 414(all), aP(31, 0)   10.80   16.72   20.31  79.72  81.69  76.78 pr:   3491.27, r:    3491.27
UM TTTSOLUTION  3:  24 173(sub) 406(all), aP(44, 0)   24.19   25.37   42.99 101.77  95.97 101.68 pr:  24993.75, r:   24993.75
UM TTTSOLUTION  4:  25 180(sub) 403(all), aP(44, 0)   24.19   26.27   38.21  90.39 108.13 102.17 pr:  22485.08, r:   22485.08
UM TTTSOLUTION  5:  26 160(sub) 401(all), aP(44, 0)   20.31   24.18   38.21 108.10  96.55  96.18 pr:  17517.37, r:   17517.37
UM TTTSOLUTION  6:  27 162(sub) 398(all), aP(31, 0)   10.80   34.44   35.87  71.44  85.04  81.41 pr:  12500.49, r:   12500.49
UM TTTSOLUTION  7:  28 150(sub) 397(all), aP(31, 0)   10.82   25.40   41.08  78.22  87.27  88.96 pr:  11039.05, r:   11039.05
Peak table: 500(sub) 1012(all)
Best cell:   162 indexed, Niggli aP(44, 0):     6.70    10.82    35.89    94.94    94.92   104.45 prim:   2494.66, red:    2494.66
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 190(sub) 414(all), aP(31, 0)   10.80   16.75   20.32  79.63  81.70  76.79 pr:   3497.72, r:    3497.72
UM TTTSOLUTION  2:  30 157(sub) 414(all), aP(44, 0)   25.39   26.60   31.75  94.45 112.30  97.15 pr:  19501.04, r:   19501.04
UM TTTSOLUTION  3:  31 173(sub) 406(all), aP(44, 0)   24.19   25.37   42.99 101.77  95.97 101.68 pr:  24993.75, r:   24993.75
UM TTTSOLUTION  4:  32 180(sub) 403(all), aP(44, 0)   24.19   26.27   38.21  90.39 108.13 102.17 pr:  22485.08, r:   22485.08
UM TTTSOLUTION  5:  33 184(sub) 401(all), aP(44, 0)   20.33   24.18   38.17 108.06  96.49  96.20 pr:  17520.78, r:   17520.78
UM TTTSOLUTION  6:  34 162(sub) 398(all), aP(31, 0)   10.80   34.44   35.87  71.44  85.04  81.41 pr:  12500.49, r:   12500.49
UM TTTSOLUTION  7:  35 196(sub) 391(all), aP(44, 0)   20.32   21.64   24.19  97.85  96.17 105.61 pr:  10031.53, r:   10031.53
Peak table: 500(sub) 1012(all)
Best cell:   190 indexed, Niggli aP(31, 0):    10.80    16.75    20.32    79.63    81.70    76.79 prim:   3497.72, red:    3497.72
UM TTTSOLUTION  1:  36 166(sub) 410(all), aP(44, 0)    6.69   10.81   35.89  95.03  94.98 104.56 pr:   2487.27, r:    2487.27
UM TTTSOLUTION  2:  37 157(sub) 414(all), aP(44, 0)   25.39   26.60   31.75  94.45 112.30  97.15 pr:  19501.04, r:   19501.04
UM TTTSOLUTION  3:  38 190(sub) 414(all), aP(31, 0)   10.80   16.75   20.32  79.63  81.70  76.79 pr:   3497.72, r:    3497.72
UM TTTSOLUTION  4:  39 174(sub) 409(all), aP(44, 0)   24.03   24.21   24.39 109.85  99.29 116.73 pr:  11056.39, r:   11056.39
UM TTTSOLUTION  5:  40 154(sub) 407(all), aP(31, 0)   10.81   23.90   25.40  82.51  88.87  87.78 pr:   6495.60, r:    6495.60
UM TTTSOLUTION  6:  41 174(sub) 406(all), aP(44, 0)   10.80   21.81   25.39 112.83  91.16  91.98 pr:   5507.12, r:    5507.12
UM TTTSOLUTION  7:  42 173(sub) 406(all), aP(44, 0)   24.19   25.37   42.99 101.77  95.97 101.68 pr:  24993.75, r:   24993.75
Peak table: 500(sub) 1012(all)
Best cell:   166 indexed, Niggli aP(44, 0):     6.69    10.81    35.89    95.03    94.98   104.56 prim:   2487.27, red:    2487.27
UM TTTSOLUTION  1:  43 166(sub) 410(all), aP(44, 0)    6.69   10.81   35.89  95.03  94.98 104.56 pr:   2487.27, r:    2487.27
UM TTTSOLUTION  2:  44 157(sub) 414(all), aP(44, 0)   25.39   26.60   31.75  94.45 112.30  97.15 pr:  19501.04, r:   19501.04
UM TTTSOLUTION  3:  45 190(sub) 414(all), aP(31, 0)   10.80   16.75   20.32  79.63  81.70  76.79 pr:   3497.72, r:    3497.72
UM TTTSOLUTION  4:  46 157(sub) 410(all), aP(31, 0)   24.19   24.67   25.39  70.48  78.27  66.00 pr:  13008.88, r:   13008.88
UM TTTSOLUTION  5:  47 174(sub) 409(all), aP(44, 0)   24.03   24.21   24.39 109.85  99.29 116.73 pr:  11056.39, r:   11056.39
UM TTTSOLUTION  6:  48 174(sub) 406(all), aP(44, 0)   10.80   21.81   25.39 112.83  91.16  91.98 pr:   5507.12, r:    5507.12
UM TTTSOLUTION  7:  49 173(sub) 406(all), aP(44, 0)   24.19   25.37   42.99 101.77  95.97 101.68 pr:  24993.75, r:   24993.75
Peak table: 500(sub) 1012(all)
Best cell:   166 indexed, Niggli aP(44, 0):     6.69    10.81    35.89    95.03    94.98   104.56 prim:   2487.27, red:    2487.27
UM TTTSOLUTION  1:  50 166(sub) 410(all), aP(44, 0)    6.69   10.81   35.89  95.03  94.98 104.56 pr:   2487.27, r:    2487.27
UM TTTSOLUTION  2:  51 157(sub) 414(all), aP(44, 0)   25.39   26.60   31.75  94.45 112.30  97.15 pr:  19501.04, r:   19501.04
UM TTTSOLUTION  3:  52 190(sub) 414(all), aP(31, 0)   10.80   16.75   20.32  79.63  81.70  76.79 pr:   3497.72, r:    3497.72
UM TTTSOLUTION  4:  53 174(sub) 409(all), aP(44, 0)   24.03   24.21   24.39 109.85  99.29 116.73 pr:  11056.39, r:   11056.39
UM TTTSOLUTION  5:  54 154(sub) 407(all), aP(31, 0)   10.81   23.90   25.40  82.51  88.87  87.78 pr:   6495.60, r:    6495.60
UM TTTSOLUTION  6:  55 174(sub) 406(all), aP(44, 0)   10.80   21.81   25.39 112.83  91.16  91.98 pr:   5507.12, r:    5507.12
UM TTTSOLUTION  7:  56 173(sub) 406(all), aP(44, 0)   24.19   25.37   42.99 101.77  95.97 101.68 pr:  24993.75, r:   24993.75
Peak table: 500(sub) 1012(all)
Best cell:   166 indexed, Niggli aP(44, 0):     6.69    10.81    35.89    95.03    94.98   104.56 prim:   2487.27, red:    2487.27
UM TTTSOLUTION  1:  57 166(sub) 410(all), aP(44, 0)    6.69   10.81   35.89  95.03  94.98 104.56 pr:   2487.27, r:    2487.27
UM TTTSOLUTION  2:  58 157(sub) 414(all), aP(44, 0)   25.39   26.60   31.75  94.45 112.30  97.15 pr:  19501.04, r:   19501.04
UM TTTSOLUTION  3:  59 190(sub) 414(all), aP(31, 0)   10.80   16.75   20.32  79.63  81.70  76.79 pr:   3497.72, r:    3497.72
UM TTTSOLUTION  4:  60 174(sub) 409(all), aP(44, 0)   24.03   24.21   24.39 109.85  99.29 116.73 pr:  11056.39, r:   11056.39
UM TTTSOLUTION  5:  61 174(sub) 406(all), aP(44, 0)   10.80   21.81   25.39 112.83  91.16  91.98 pr:   5507.12, r:    5507.12
UM TTTSOLUTION  6:  62 173(sub) 406(all), aP(44, 0)   24.19   25.37   42.99 101.77  95.97 101.68 pr:  24993.75, r:   24993.75
UM TTTSOLUTION  7:  63 162(sub) 401(all), aP(31, 0)   11.13   13.45   22.03  79.51  81.02  69.08 pr:   3013.96, r:    3013.96
Peak table: 500(sub) 1012(all)
Best cell:   166 indexed, Niggli aP(44, 0):     6.69    10.81    35.89    95.03    94.98   104.56 prim:   2487.27, red:    2487.27
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  64 166(sub) 410(all), aP(44, 0)    6.69   10.81   35.89  95.03  94.98 104.56 pr:   2487.27, r:    2487.27
UM TTTSOLUTION  2:  65 190(sub) 414(all), aP(31, 0)   10.80   16.75   20.32  79.63  81.70  76.79 pr:   3497.72, r:    3497.72
UM TTTSOLUTION  3:  66 179(sub) 410(all), aP(31, 0)   24.20   24.67   25.39  70.55  78.31  65.97 pr:  13015.03, r:   13015.03
UM TTTSOLUTION  4:  67 172(sub) 407(all), aP(31, 0)   10.82   23.91   25.38  82.55  88.84  87.82 pr:   6503.36, r:    6503.36
UM TTTSOLUTION  5:  68 173(sub) 406(all), aP(44, 0)   24.19   25.37   42.99 101.77  95.97 101.68 pr:  24993.75, r:   24993.75
UM TTTSOLUTION  6:  69 193(sub) 405(all), aP(44, 0)   10.82   21.78   25.37 112.74  91.20  92.03 pr:   5507.55, r:    5507.55
UM TTTSOLUTION  7:  70 162(sub) 401(all), aP(31, 0)   11.13   13.45   22.03  79.51  81.02  69.08 pr:   3013.96, r:    3013.96
Peak table: 500(sub) 1012(all)
Best cell:   166 indexed, Niggli aP(44, 0):     6.69    10.81    35.89    95.03    94.98   104.56 prim:   2487.27, red:    2487.27
UM TTTSOLUTION  1:  71 166(sub) 410(all), aP(44, 0)    6.69   10.81   35.89  95.03  94.98 104.56 pr:   2487.27, r:    2487.27
UM TTTSOLUTION  2:  72 190(sub) 414(all), aP(31, 0)   10.80   16.75   20.32  79.63  81.70  76.79 pr:   3497.72, r:    3497.72
UM TTTSOLUTION  3:  73 179(sub) 410(all), aP(31, 0)   24.20   24.67   25.39  70.55  78.31  65.97 pr:  13015.03, r:   13015.03
UM TTTSOLUTION  4:  74 172(sub) 407(all), aP(31, 0)   10.82   23.91   25.38  82.55  88.84  87.82 pr:   6503.36, r:    6503.36
UM TTTSOLUTION  5:  75 173(sub) 406(all), aP(44, 0)   24.19   25.37   42.99 101.77  95.97 101.68 pr:  24993.75, r:   24993.75
UM TTTSOLUTION  6:  76 193(sub) 405(all), aP(44, 0)   10.82   21.78   25.37 112.74  91.20  92.03 pr:   5507.55, r:    5507.55
UM TTTSOLUTION  7:  77 162(sub) 401(all), aP(31, 0)   11.13   13.45   22.03  79.51  81.02  69.08 pr:   3013.96, r:    3013.96
Peak table: 500(sub) 1012(all)
Best cell:   166 indexed, Niggli aP(44, 0):     6.69    10.81    35.89    95.03    94.98   104.56 prim:   2487.27, red:    2487.27
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  78 166(sub) 410(all), aP(44, 0)    6.69   10.81   35.89  95.03  94.98 104.56 pr:   2487.27, r:    2487.27
UM TTTSOLUTION  2:  79 190(sub) 414(all), aP(31, 0)   10.80   16.75   20.32  79.63  81.70  76.79 pr:   3497.72, r:    3497.72
UM TTTSOLUTION  3:  80 179(sub) 410(all), aP(31, 0)   24.20   24.67   25.39  70.55  78.31  65.97 pr:  13015.03, r:   13015.03
UM TTTSOLUTION  4:  81 172(sub) 409(all), aP(44, 0)   23.98   24.20   24.38 109.85  99.34 116.67 pr:  11027.38, r:   11027.38
UM TTTSOLUTION  5:  82 172(sub) 407(all), aP(31, 0)   10.82   23.91   25.38  82.55  88.84  87.82 pr:   6503.36, r:    6503.36
UM TTTSOLUTION  6:  83 173(sub) 406(all), aP(44, 0)   24.19   25.37   42.99 101.77  95.97 101.68 pr:  24993.75, r:   24993.75
UM TTTSOLUTION  7:  84 193(sub) 405(all), aP(44, 0)   10.82   21.78   25.37 112.74  91.20  92.03 pr:   5507.55, r:    5507.55
Peak table: 500(sub) 1012(all)
Best cell:   166 indexed, Niggli aP(44, 0):     6.69    10.81    35.89    95.03    94.98   104.56 prim:   2487.27, red:    2487.27
UM TTTSOLUTION  1:  85 166(sub) 410(all), aP(44, 0)    6.69   10.81   35.89  95.03  94.98 104.56 pr:   2487.27, r:    2487.27
UM TTTSOLUTION  2:  86 190(sub) 414(all), aP(31, 0)   10.80   16.75   20.32  79.63  81.70  76.79 pr:   3497.72, r:    3497.72
UM TTTSOLUTION  3:  87 179(sub) 410(all), aP(31, 0)   24.20   24.67   25.39  70.55  78.31  65.97 pr:  13015.03, r:   13015.03
UM TTTSOLUTION  4:  88 172(sub) 409(all), aP(44, 0)   23.98   24.20   24.38 109.85  99.34 116.67 pr:  11027.38, r:   11027.38
UM TTTSOLUTION  5:  89 172(sub) 407(all), aP(31, 0)   10.82   23.91   25.38  82.55  88.84  87.82 pr:   6503.36, r:    6503.36
UM TTTSOLUTION  6:  90 173(sub) 406(all), aP(44, 0)   24.19   25.37   42.99 101.77  95.97 101.68 pr:  24993.75, r:   24993.75
UM TTTSOLUTION  7:  91 193(sub) 405(all), aP(44, 0)   10.82   21.78   25.37 112.74  91.20  92.03 pr:   5507.55, r:    5507.55
Peak table: 500(sub) 1012(all)
Best cell:   166 indexed, Niggli aP(44, 0):     6.69    10.81    35.89    95.03    94.98   104.56 prim:   2487.27, red:    2487.27
Make subset: 0.00041
Make T-vectors: 0.24367
Make unit cell: 1.04838
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 413 obs out of 1012 (total:1012,skipped:0) (40.81%)
   UB - matrix:
      -0.001191   -0.001653    0.000439   (  0.000002    0.000003    0.000002 )
       0.001198   -0.001618   -0.000407   (  0.000002    0.000002    0.000001 )
       0.003516    0.000691    0.000376   (  0.000002    0.000003    0.000002 )
   M - matrix:
       0.000015    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.707(5) 10.821(5)  35.90(2)       
      95.00(5)  94.71(6)  104.51(6) 
      V = 2498(3) 
UB fit with 413 obs out of 1012 (total:1012,skipped:0) (40.81%)
   UB - matrix:
      -0.001187   -0.001652    0.000439   (  0.000001    0.000001    0.000000 )
       0.001200   -0.001616   -0.000408   (  0.000001    0.000001    0.000000 )
       0.003503    0.000688    0.000373   (  0.000003    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.707(5) 10.821(5)  35.90(2)       
      95.00(5)  94.71(6)  104.51(6) 
      V = 2498(3) 
UB fit with 410 obs out of 1012 (total:1012,skipped:0) (40.51%)
   UB - matrix:
      -0.001187   -0.001652    0.000439   (  0.000001    0.000001    0.000000 )
       0.001200   -0.001615   -0.000408   (  0.000001    0.000001    0.000000 )
       0.003502    0.000688    0.000373   (  0.000003    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.708(5) 10.822(5)  35.90(2)       
      95.00(4)  94.69(6)  104.51(6) 
      V = 2498(3) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 413 obs out of 1012 (total:1012,skipped:0) (40.81%)
   UB - matrix:
      -0.001187   -0.001652    0.000439   (  0.000001    0.000001    0.000000 )
       0.001200   -0.001616   -0.000408   (  0.000001    0.000001    0.000000 )
       0.003503    0.000688    0.000373   (  0.000003    0.000003    0.000001 )
   M - matrix:
       0.000015    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.707(5) 10.821(5)  35.90(2)       
      95.00(5)  94.71(6)  104.51(6) 
      V = 2498(3) 
   UB - matrix:
      -0.001187   -0.001652    0.000439   (  0.000001    0.000001    0.000000 )
       0.001200   -0.001615   -0.000408   (  0.000001    0.000001    0.000000 )
       0.003502    0.000688    0.000373   (  0.000003    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000002    0.000000   (  0.000000    0.000000    0.000000 )
       0.000002    0.000006    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
UB fit with 411 obs out of 1012 (total:1012,skipped:0) (40.61%)
    unit cell:
       6.708(5) 10.822(5)  35.90(2)       
      95.00(4)  94.69(6)  104.51(6) 
      V = 2498(3) 
um TTT end at 2.180693 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1730951487!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 166(sub) 376(all), mI(41, 2)    6.72    7.67   19.49  89.38  93.77  90.09 pr:    501.60, r:    1003.20
UM TTTSOLUTION  2:   2 174(sub) 392(all), aP(31, 0)   11.23   22.06   26.58  85.59  82.76  86.42 pr:   6502.44, r:    6502.44
UM TTTSOLUTION  3:   3 154(sub) 389(all), aP(31, 0)   11.23   21.55   21.78  61.23  81.79  78.01 pr:   4511.71, r:    4511.71
UM TTTSOLUTION  4:   4 151(sub) 378(all), aP(44, 0)   11.22   15.42   17.79  98.23  93.33  97.80 pr:   3008.07, r:    3008.07
UM TTTSOLUTION  5:   5 157(sub) 380(all), mI(27, 2)   20.20    7.63   26.91  90.33 105.39  90.26 pr:   1998.68, r:    3997.35
UM TTTSOLUTION  6:   6 167(sub) 376(all), mC(27, 2)   21.09    7.60   20.20  90.33 112.65  89.70 pr:   1494.89, r:    2989.79
UM TTTSOLUTION  7:   7 155(sub) 376(all), aP(44, 0)   11.22   17.75   21.53 105.64 102.02  93.26 pr:   4009.94, r:    4009.94
Peak table: 500(sub) 1012(all)
Best cell:   166 indexed, Niggli mI(41, 2):     6.72     7.67    19.49    89.38    93.77    90.09 prim:    501.60, red:    1003.20
UM TTTSOLUTION  1:   8 166(sub) 376(all), mI(41, 2)    6.72    7.67   19.49  89.38  93.77  90.09 pr:    501.60, r:    1003.20
UM TTTSOLUTION  2:   9 174(sub) 392(all), aP(31, 0)   11.23   22.06   26.58  85.59  82.76  86.42 pr:   6502.44, r:    6502.44
UM TTTSOLUTION  3:  10 170(sub) 378(all), aP(31, 0)   21.02   22.06   23.52  87.01  76.20  82.93 pr:  10508.78, r:   10508.78
UM TTTSOLUTION  4:  11 154(sub) 389(all), aP(31, 0)   11.23   21.55   21.78  61.23  81.79  78.01 pr:   4511.71, r:    4511.71
UM TTTSOLUTION  5:  12 167(sub) 376(all), mC(27, 2)   21.09    7.60   20.20  90.33 112.65  89.70 pr:   1494.89, r:    2989.79
UM TTTSOLUTION  6:  13 161(sub) 375(all), mC(25, 2)   20.21   23.03   13.44  89.91 105.67  89.37 pr:   3009.33, r:    6018.66
UM TTTSOLUTION  7:  14 149(sub) 375(all), mP(34, 1)   11.22   49.72   21.79  90.32  98.19  89.41 pr:  12026.91, r:   12026.91
Peak table: 500(sub) 1012(all)
Best cell:   166 indexed, Niggli mI(41, 2):     6.72     7.67    19.49    89.38    93.77    90.09 prim:    501.60, red:    1003.20
UM TTTSOLUTION  1:  15 154(sub) 389(all), aP(31, 0)   11.23   21.55   21.78  61.23  81.79  78.01 pr:   4511.71, r:    4511.71
UM TTTSOLUTION  2:  16 174(sub) 392(all), aP(31, 0)   11.23   22.06   26.58  85.59  82.76  86.42 pr:   6502.44, r:    6502.44
UM TTTSOLUTION  3:  17 155(sub) 407(all), aP(44, 0)   14.11   16.76   24.42 104.68  98.63  90.78 pr:   5517.04, r:    5517.04
UM TTTSOLUTION  4:  18 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
UM TTTSOLUTION  5:  19 145(sub) 378(all), mI(39, 2)   13.42    7.69   20.17  89.17 105.60  90.28 pr:   1002.26, r:    2004.51
UM TTTSOLUTION  6:  20 170(sub) 378(all), aP(31, 0)   21.02   22.06   23.52  87.01  76.20  82.93 pr:  10508.78, r:   10508.78
UM TTTSOLUTION  7:  21 166(sub) 376(all), mI(41, 2)    6.72    7.67   19.49  89.38  93.77  90.09 pr:    501.60, r:    1003.20
Peak table: 500(sub) 1012(all)
Best cell:   154 indexed, Niggli aP(31, 0):    11.23    21.55    21.78    61.23    81.79    78.01 prim:   4511.71, red:    4511.71
UM TTTSOLUTION  1:  22 154(sub) 389(all), aP(31, 0)   11.23   21.55   21.78  61.23  81.79  78.01 pr:   4511.71, r:    4511.71
UM TTTSOLUTION  2:  23 174(sub) 392(all), aP(31, 0)   11.23   22.06   26.58  85.59  82.76  86.42 pr:   6502.44, r:    6502.44
UM TTTSOLUTION  3:  24 155(sub) 407(all), aP(44, 0)   14.11   16.76   24.42 104.68  98.63  90.78 pr:   5517.04, r:    5517.04
UM TTTSOLUTION  4:  25 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
UM TTTSOLUTION  5:  26 145(sub) 378(all), mI(39, 2)   13.42    7.69   20.17  89.17 105.60  90.28 pr:   1002.26, r:    2004.51
UM TTTSOLUTION  6:  27 170(sub) 378(all), aP(31, 0)   21.02   22.06   23.52  87.01  76.20  82.93 pr:  10508.78, r:   10508.78
UM TTTSOLUTION  7:  28 166(sub) 376(all), mI(41, 2)    6.72    7.67   19.49  89.38  93.77  90.09 pr:    501.60, r:    1003.20
Peak table: 500(sub) 1012(all)
Best cell:   154 indexed, Niggli aP(31, 0):    11.23    21.55    21.78    61.23    81.79    78.01 prim:   4511.71, red:    4511.71
UM TTTSOLUTION  1:  29 154(sub) 389(all), aP(31, 0)   11.23   21.55   21.78  61.23  81.79  78.01 pr:   4511.71, r:    4511.71
UM TTTSOLUTION  2:  30 150(sub) 400(all), aP(31, 0)   21.95   28.12   32.58  66.38  78.02  87.05 pr:  18013.19, r:   18013.19
UM TTTSOLUTION  3:  31 190(sub) 396(all), aP(31, 0)   21.94   22.05   27.51  87.25  70.64  66.86 pr:  11496.98, r:   11496.98
UM TTTSOLUTION  4:  32 193(sub) 392(all), aP(31, 0)   11.22   22.06   26.57  85.62  82.75  86.45 pr:   6495.86, r:    6495.86
UM TTTSOLUTION  5:  33 155(sub) 407(all), aP(44, 0)   14.11   16.76   24.42 104.68  98.63  90.78 pr:   5517.04, r:    5517.04
UM TTTSOLUTION  6:  34 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
UM TTTSOLUTION  7:  35 177(sub) 380(all), aP(44, 0)   10.81   13.42   15.45 104.61 103.29 104.58 pr:   1993.26, r:    1993.26
Peak table: 500(sub) 1012(all)
Best cell:   154 indexed, Niggli aP(31, 0):    11.23    21.55    21.78    61.23    81.79    78.01 prim:   4511.71, red:    4511.71
UM TTTSOLUTION  1:  36 193(sub) 392(all), aP(31, 0)   11.22   22.06   26.57  85.62  82.75  86.45 pr:   6495.86, r:    6495.86
UM TTTSOLUTION  2:  37 150(sub) 400(all), aP(31, 0)   21.95   28.12   32.58  66.38  78.02  87.05 pr:  18013.19, r:   18013.19
UM TTTSOLUTION  3:  38 190(sub) 396(all), aP(31, 0)   21.94   22.05   27.51  87.25  70.64  66.86 pr:  11496.98, r:   11496.98
UM TTTSOLUTION  4:  39 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
UM TTTSOLUTION  5:  40 177(sub) 380(all), aP(44, 0)   10.81   13.42   15.45 104.61 103.29 104.58 pr:   1993.26, r:    1993.26
UM TTTSOLUTION  6:  41 163(sub) 379(all), aP(44, 0)   14.93   23.42   28.20 109.28  95.79 100.51 pr:   9010.40, r:    9010.40
UM TTTSOLUTION  7:  42 152(sub) 378(all), mI(39, 2)   13.42    7.69   20.16  89.21 105.60  90.20 pr:   1001.78, r:    2003.56
Peak table: 500(sub) 1012(all)
Best cell:   193 indexed, Niggli aP(31, 0):    11.22    22.06    26.57    85.62    82.75    86.45 prim:   6495.86, red:    6495.86
UM TTTSOLUTION  1:  43 172(sub) 438(all), aP(31, 0)   14.10   20.34   20.41  64.53  76.56  72.96 pr:   5012.47, r:    5012.47
UM TTTSOLUTION  2:  44 150(sub) 400(all), aP(31, 0)   21.95   28.12   32.58  66.38  78.02  87.05 pr:  18013.19, r:   18013.19
UM TTTSOLUTION  3:  45 190(sub) 396(all), aP(31, 0)   21.94   22.05   27.51  87.25  70.64  66.86 pr:  11496.98, r:   11496.98
UM TTTSOLUTION  4:  46 193(sub) 392(all), aP(31, 0)   11.22   22.06   26.57  85.62  82.75  86.45 pr:   6495.86, r:    6495.86
UM TTTSOLUTION  5:  47 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
UM TTTSOLUTION  6:  48 180(sub) 379(all), aP(31, 0)   11.23   16.59   22.05  79.69  86.54  79.48 pr:   3972.52, r:    3972.52
UM TTTSOLUTION  7:  49 163(sub) 379(all), aP(44, 0)   14.93   23.42   28.20 109.28  95.79 100.51 pr:   9010.40, r:    9010.40
Peak table: 500(sub) 1012(all)
Best cell:   172 indexed, Niggli aP(31, 0):    14.10    20.34    20.41    64.53    76.56    72.96 prim:   5012.47, red:    5012.47
UM TTTSOLUTION  1:  50 172(sub) 438(all), aP(31, 0)   14.10   20.34   20.41  64.53  76.56  72.96 pr:   5012.47, r:    5012.47
UM TTTSOLUTION  2:  51 150(sub) 400(all), aP(31, 0)   21.95   28.12   32.58  66.38  78.02  87.05 pr:  18013.19, r:   18013.19
UM TTTSOLUTION  3:  52 190(sub) 396(all), aP(31, 0)   21.94   22.05   27.51  87.25  70.64  66.86 pr:  11496.98, r:   11496.98
UM TTTSOLUTION  4:  53 193(sub) 392(all), aP(31, 0)   11.22   22.06   26.57  85.62  82.75  86.45 pr:   6495.86, r:    6495.86
UM TTTSOLUTION  5:  54 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
UM TTTSOLUTION  6:  55 180(sub) 379(all), aP(31, 0)   11.23   16.59   22.05  79.69  86.54  79.48 pr:   3972.52, r:    3972.52
UM TTTSOLUTION  7:  56 163(sub) 379(all), aP(44, 0)   14.93   23.42   28.20 109.28  95.79 100.51 pr:   9010.40, r:    9010.40
Peak table: 500(sub) 1012(all)
Best cell:   172 indexed, Niggli aP(31, 0):    14.10    20.34    20.41    64.53    76.56    72.96 prim:   5012.47, red:    5012.47
UM TTTSOLUTION  1:  57 172(sub) 438(all), aP(31, 0)   14.10   20.34   20.41  64.53  76.56  72.96 pr:   5012.47, r:    5012.47
UM TTTSOLUTION  2:  58 150(sub) 400(all), aP(31, 0)   21.95   28.12   32.58  66.38  78.02  87.05 pr:  18013.19, r:   18013.19
UM TTTSOLUTION  3:  59 190(sub) 396(all), aP(31, 0)   21.94   22.05   27.51  87.25  70.64  66.86 pr:  11496.98, r:   11496.98
UM TTTSOLUTION  4:  60 193(sub) 392(all), aP(31, 0)   11.22   22.06   26.57  85.62  82.75  86.45 pr:   6495.86, r:    6495.86
UM TTTSOLUTION  5:  61 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
UM TTTSOLUTION  6:  62 180(sub) 379(all), aP(31, 0)   11.23   16.59   22.05  79.69  86.54  79.48 pr:   3972.52, r:    3972.52
UM TTTSOLUTION  7:  63 163(sub) 379(all), aP(44, 0)   14.93   23.42   28.20 109.28  95.79 100.51 pr:   9010.40, r:    9010.40
Peak table: 500(sub) 1012(all)
Best cell:   172 indexed, Niggli aP(31, 0):    14.10    20.34    20.41    64.53    76.56    72.96 prim:   5012.47, red:    5012.47
UM TTTSOLUTION  1:  64 193(sub) 438(all), aP(31, 0)   14.09   20.30   20.43  64.71  76.49  72.81 pr:   5007.96, r:    5007.96
UM TTTSOLUTION  2:  65 150(sub) 400(all), aP(31, 0)   21.95   28.12   32.58  66.38  78.02  87.05 pr:  18013.19, r:   18013.19
UM TTTSOLUTION  3:  66 190(sub) 396(all), aP(31, 0)   21.94   22.05   27.51  87.25  70.64  66.86 pr:  11496.98, r:   11496.98
UM TTTSOLUTION  4:  67 194(sub) 390(all), aP(44, 0)   20.32   21.60   24.22  98.00  96.04 105.57 pr:  10024.63, r:   10024.63
UM TTTSOLUTION  5:  68 170(sub) 380(all), mC(39, 2)   20.17    7.75   13.44  89.55 105.65  89.55 pr:   1011.14, r:    2022.29
UM TTTSOLUTION  6:  69 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
UM TTTSOLUTION  7:  70 180(sub) 379(all), aP(31, 0)   11.23   16.59   22.05  79.69  86.54  79.48 pr:   3972.52, r:    3972.52
Peak table: 500(sub) 1012(all)
Best cell:   193 indexed, Niggli aP(31, 0):    14.09    20.30    20.43    64.71    76.49    72.81 prim:   5007.96, red:    5007.96
UM TTTSOLUTION  1:  71 193(sub) 438(all), aP(31, 0)   14.09   20.30   20.43  64.71  76.49  72.81 pr:   5007.96, r:    5007.96
UM TTTSOLUTION  2:  72 150(sub) 400(all), aP(31, 0)   21.95   28.12   32.58  66.38  78.02  87.05 pr:  18013.19, r:   18013.19
UM TTTSOLUTION  3:  73 190(sub) 396(all), aP(31, 0)   21.94   22.05   27.51  87.25  70.64  66.86 pr:  11496.98, r:   11496.98
UM TTTSOLUTION  4:  74 194(sub) 390(all), aP(44, 0)   20.32   21.60   24.22  98.00  96.04 105.57 pr:  10024.63, r:   10024.63
UM TTTSOLUTION  5:  75 170(sub) 380(all), mC(39, 2)   20.17    7.75   13.44  89.55 105.65  89.55 pr:   1011.14, r:    2022.29
UM TTTSOLUTION  6:  76 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
UM TTTSOLUTION  7:  77 180(sub) 379(all), aP(31, 0)   11.23   16.59   22.05  79.69  86.54  79.48 pr:   3972.52, r:    3972.52
Peak table: 500(sub) 1012(all)
Best cell:   193 indexed, Niggli aP(31, 0):    14.09    20.30    20.43    64.71    76.49    72.81 prim:   5007.96, red:    5007.96
UM TTTSOLUTION  1:  78 193(sub) 438(all), aP(31, 0)   14.09   20.30   20.43  64.71  76.49  72.81 pr:   5007.96, r:    5007.96
UM TTTSOLUTION  2:  79 150(sub) 400(all), aP(31, 0)   21.95   28.12   32.58  66.38  78.02  87.05 pr:  18013.19, r:   18013.19
UM TTTSOLUTION  3:  80 190(sub) 396(all), aP(31, 0)   21.94   22.05   27.51  87.25  70.64  66.86 pr:  11496.98, r:   11496.98
UM TTTSOLUTION  4:  81 194(sub) 390(all), aP(44, 0)   20.32   21.60   24.22  98.00  96.04 105.57 pr:  10024.63, r:   10024.63
UM TTTSOLUTION  5:  82 164(sub) 383(all), aP(44, 0)   14.93   20.43   24.22  94.97  94.68 106.58 pr:   7009.67, r:    7009.67
UM TTTSOLUTION  6:  83 170(sub) 380(all), mC(39, 2)   20.17    7.75   13.44  89.55 105.65  89.55 pr:   1011.14, r:    2022.29
UM TTTSOLUTION  7:  84 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
Peak table: 500(sub) 1012(all)
Best cell:   193 indexed, Niggli aP(31, 0):    14.09    20.30    20.43    64.71    76.49    72.81 prim:   5007.96, red:    5007.96
UM TTTSOLUTION  1:  85 193(sub) 438(all), aP(31, 0)   14.09   20.30   20.43  64.71  76.49  72.81 pr:   5007.96, r:    5007.96
UM TTTSOLUTION  2:  86 150(sub) 400(all), aP(31, 0)   21.95   28.12   32.58  66.38  78.02  87.05 pr:  18013.19, r:   18013.19
UM TTTSOLUTION  3:  87 190(sub) 396(all), aP(31, 0)   21.94   22.05   27.51  87.25  70.64  66.86 pr:  11496.98, r:   11496.98
UM TTTSOLUTION  4:  88 194(sub) 390(all), aP(44, 0)   20.32   21.60   24.22  98.00  96.04 105.57 pr:  10024.63, r:   10024.63
UM TTTSOLUTION  5:  89 164(sub) 383(all), aP(44, 0)   14.93   20.43   24.22  94.97  94.68 106.58 pr:   7009.67, r:    7009.67
UM TTTSOLUTION  6:  90 170(sub) 380(all), mC(39, 2)   20.17    7.75   13.44  89.55 105.65  89.55 pr:   1011.14, r:    2022.29
UM TTTSOLUTION  7:  91 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
Peak table: 500(sub) 1012(all)
Best cell:   193 indexed, Niggli aP(31, 0):    14.09    20.30    20.43    64.71    76.49    72.81 prim:   5007.96, red:    5007.96
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  92 193(sub) 438(all), aP(31, 0)   14.09   20.30   20.43  64.71  76.49  72.81 pr:   5007.96, r:    5007.96
UM TTTSOLUTION  2:  93 150(sub) 400(all), aP(31, 0)   21.95   28.12   32.58  66.38  78.02  87.05 pr:  18013.19, r:   18013.19
UM TTTSOLUTION  3:  94 190(sub) 396(all), aP(31, 0)   21.94   22.05   27.51  87.25  70.64  66.86 pr:  11496.98, r:   11496.98
UM TTTSOLUTION  4:  95 194(sub) 390(all), aP(44, 0)   20.32   21.60   24.22  98.00  96.04 105.57 pr:  10024.63, r:   10024.63
UM TTTSOLUTION  5:  96 164(sub) 383(all), aP(44, 0)   14.93   20.43   24.22  94.97  94.68 106.58 pr:   7009.67, r:    7009.67
UM TTTSOLUTION  6:  97 170(sub) 380(all), mC(39, 2)   20.17    7.75   13.44  89.55 105.65  89.55 pr:   1011.14, r:    2022.29
UM TTTSOLUTION  7:  98 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
Peak table: 500(sub) 1012(all)
Best cell:   193 indexed, Niggli aP(31, 0):    14.09    20.30    20.43    64.71    76.49    72.81 prim:   5007.96, red:    5007.96
UM TTTSOLUTION  1:  99 193(sub) 438(all), aP(31, 0)   14.09   20.30   20.43  64.71  76.49  72.81 pr:   5007.96, r:    5007.96
UM TTTSOLUTION  2: 100 150(sub) 400(all), aP(31, 0)   21.95   28.12   32.58  66.38  78.02  87.05 pr:  18013.19, r:   18013.19
UM TTTSOLUTION  3: 101 190(sub) 396(all), aP(31, 0)   21.94   22.05   27.51  87.25  70.64  66.86 pr:  11496.98, r:   11496.98
UM TTTSOLUTION  4: 102 194(sub) 390(all), aP(44, 0)   20.32   21.60   24.22  98.00  96.04 105.57 pr:  10024.63, r:   10024.63
UM TTTSOLUTION  5: 103 164(sub) 383(all), aP(44, 0)   14.93   20.43   24.22  94.97  94.68 106.58 pr:   7009.67, r:    7009.67
UM TTTSOLUTION  6: 104 170(sub) 380(all), mC(39, 2)   20.17    7.75   13.44  89.55 105.65  89.55 pr:   1011.14, r:    2022.29
UM TTTSOLUTION  7: 105 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
Peak table: 500(sub) 1012(all)
Best cell:   193 indexed, Niggli aP(31, 0):    14.09    20.30    20.43    64.71    76.49    72.81 prim:   5007.96, red:    5007.96
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1: 106 193(sub) 438(all), aP(31, 0)   14.09   20.30   20.43  64.71  76.49  72.81 pr:   5007.96, r:    5007.96
UM TTTSOLUTION  2: 107 150(sub) 400(all), aP(31, 0)   21.95   28.12   32.58  66.38  78.02  87.05 pr:  18013.19, r:   18013.19
UM TTTSOLUTION  3: 108 190(sub) 396(all), aP(31, 0)   21.94   22.05   27.51  87.25  70.64  66.86 pr:  11496.98, r:   11496.98
UM TTTSOLUTION  4: 109 194(sub) 390(all), aP(44, 0)   20.32   21.60   24.22  98.00  96.04 105.57 pr:  10024.63, r:   10024.63
UM TTTSOLUTION  5: 110 164(sub) 383(all), aP(44, 0)   14.93   20.43   24.22  94.97  94.68 106.58 pr:   7009.67, r:    7009.67
UM TTTSOLUTION  6: 111 170(sub) 380(all), mC(39, 2)   20.17    7.75   13.44  89.55 105.65  89.55 pr:   1011.14, r:    2022.29
UM TTTSOLUTION  7: 112 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
Peak table: 500(sub) 1012(all)
Best cell:   193 indexed, Niggli aP(31, 0):    14.09    20.30    20.43    64.71    76.49    72.81 prim:   5007.96, red:    5007.96
UM TTTSOLUTION  1: 113 193(sub) 438(all), aP(31, 0)   14.09   20.30   20.43  64.71  76.49  72.81 pr:   5007.96, r:    5007.96
UM TTTSOLUTION  2: 114 150(sub) 400(all), aP(31, 0)   21.95   28.12   32.58  66.38  78.02  87.05 pr:  18013.19, r:   18013.19
UM TTTSOLUTION  3: 115 190(sub) 396(all), aP(31, 0)   21.94   22.05   27.51  87.25  70.64  66.86 pr:  11496.98, r:   11496.98
UM TTTSOLUTION  4: 116 194(sub) 390(all), aP(44, 0)   20.32   21.60   24.22  98.00  96.04 105.57 pr:  10024.63, r:   10024.63
UM TTTSOLUTION  5: 117 164(sub) 383(all), aP(44, 0)   14.93   20.43   24.22  94.97  94.68 106.58 pr:   7009.67, r:    7009.67
UM TTTSOLUTION  6: 118 170(sub) 380(all), mC(39, 2)   20.17    7.75   13.44  89.55 105.65  89.55 pr:   1011.14, r:    2022.29
UM TTTSOLUTION  7: 119 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
Peak table: 500(sub) 1012(all)
Best cell:   193 indexed, Niggli aP(31, 0):    14.09    20.30    20.43    64.71    76.49    72.81 prim:   5007.96, red:    5007.96
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1: 120 193(sub) 438(all), aP(31, 0)   14.09   20.30   20.43  64.71  76.49  72.81 pr:   5007.96, r:    5007.96
UM TTTSOLUTION  2: 121 150(sub) 400(all), aP(31, 0)   21.95   28.12   32.58  66.38  78.02  87.05 pr:  18013.19, r:   18013.19
UM TTTSOLUTION  3: 122 190(sub) 396(all), aP(31, 0)   21.94   22.05   27.51  87.25  70.64  66.86 pr:  11496.98, r:   11496.98
UM TTTSOLUTION  4: 123 194(sub) 390(all), aP(44, 0)   20.32   21.60   24.22  98.00  96.04 105.57 pr:  10024.63, r:   10024.63
UM TTTSOLUTION  5: 124 164(sub) 383(all), aP(44, 0)   14.93   20.43   24.22  94.97  94.68 106.58 pr:   7009.67, r:    7009.67
UM TTTSOLUTION  6: 125 170(sub) 380(all), mC(39, 2)   20.17    7.75   13.44  89.55 105.65  89.55 pr:   1011.14, r:    2022.29
UM TTTSOLUTION  7: 126 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
Peak table: 500(sub) 1012(all)
Best cell:   193 indexed, Niggli aP(31, 0):    14.09    20.30    20.43    64.71    76.49    72.81 prim:   5007.96, red:    5007.96
UM TTTSOLUTION  1: 127 193(sub) 438(all), aP(31, 0)   14.09   20.30   20.43  64.71  76.49  72.81 pr:   5007.96, r:    5007.96
UM TTTSOLUTION  2: 128 150(sub) 400(all), aP(31, 0)   21.95   28.12   32.58  66.38  78.02  87.05 pr:  18013.19, r:   18013.19
UM TTTSOLUTION  3: 129 190(sub) 396(all), aP(31, 0)   21.94   22.05   27.51  87.25  70.64  66.86 pr:  11496.98, r:   11496.98
UM TTTSOLUTION  4: 130 194(sub) 390(all), aP(44, 0)   20.32   21.60   24.22  98.00  96.04 105.57 pr:  10024.63, r:   10024.63
UM TTTSOLUTION  5: 131 164(sub) 383(all), aP(44, 0)   14.93   20.43   24.22  94.97  94.68 106.58 pr:   7009.67, r:    7009.67
UM TTTSOLUTION  6: 132 170(sub) 380(all), mC(39, 2)   20.17    7.75   13.44  89.55 105.65  89.55 pr:   1011.14, r:    2022.29
UM TTTSOLUTION  7: 133 164(sub) 380(all), mC(27, 2)   21.01    7.68   32.14  89.80 104.84  90.60 pr:   2507.57, r:    5015.13
Peak table: 500(sub) 1012(all)
Best cell:   193 indexed, Niggli aP(31, 0):    14.09    20.30    20.43    64.71    76.49    72.81 prim:   5007.96, red:    5007.96
Make subset: 0.00039
Make T-vectors: 0.37253
Make unit cell: 1.98023
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 438 obs out of 1012 (total:1012,skipped:0) (43.28%)
   UB - matrix:
      -0.001174    0.000038    0.001122   (  0.000001    0.000001    0.000000 )
      -0.001451    0.000571   -0.000731   (  0.000001    0.000001    0.000000 )
      -0.000223   -0.001280    0.000286   (  0.000003    0.000002    0.000001 )
   M - matrix:
       0.000004   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      14.081(7) 20.293(6) 20.430(9)       
      64.67(3)  76.57(4)  72.81(3)  
      V = 5003(4) 
UB fit with 438 obs out of 1012 (total:1012,skipped:0) (43.28%)
   UB - matrix:
      -0.001173    0.000038    0.001121   (  0.000001    0.000000    0.000001 )
      -0.001452    0.000571   -0.000733   (  0.000001    0.000000    0.000001 )
      -0.000223   -0.001282    0.000287   (  0.000001    0.000000    0.000001 )
   M - matrix:
       0.000004   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      14.081(7) 20.293(6) 20.430(9)       
      64.67(3)  76.57(4)  72.81(3)  
      V = 5003(4) 
UB fit with 438 obs out of 1012 (total:1012,skipped:0) (43.28%)
   UB - matrix:
      -0.001173    0.000038    0.001121   (  0.000001    0.000000    0.000001 )
      -0.001452    0.000571   -0.000733   (  0.000001    0.000000    0.000001 )
      -0.000223   -0.001282    0.000287   (  0.000001    0.000000    0.000001 )
   M - matrix:
       0.000004   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000001    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      14.081(7) 20.293(6) 20.430(9)       
      64.67(3)  76.57(4)  72.81(3)  
      V = 5003(4) 
UM TTT INFO: Smaller volume found! Before: 5002.75 after: 500.27
UB fit with 379 obs out of 1012 (total:1012,skipped:0) (37.45%)
   UB - matrix:
       0.001184    0.003415   -0.001212   (  0.000001    0.000000    0.000001 )
      -0.001203   -0.000013   -0.002023   (  0.000001    0.000000    0.000001 )
      -0.003494    0.000797    0.001059   (  0.000001    0.000000    0.000001 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.719(2)  7.672(4) 10.756(3)       
      69.57(4)  75.24(3)  89.74(3)  
      V = 500.2(4) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1: 127 187(sub) 379(all), mI(41, 2)    6.72    7.67   19.46  89.49  93.80  90.21 pr:    500.27, r:    1000.55
Primitive unit cell refinement
UB fit with 379 obs out of 1012 (total:1012,skipped:0) (37.45%)
   UB - matrix:
       0.001184    0.003415   -0.001212   (  0.000001    0.000000    0.000001 )
      -0.001203   -0.000013   -0.002023   (  0.000001    0.000000    0.000001 )
      -0.003494    0.000797    0.001059   (  0.000001    0.000000    0.000001 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.719(2)  7.672(4) 10.756(3)       
      69.57(4)  75.24(3)  89.74(3)  
      V = 500.2(4) 
   No constraint
   UB - matrix:
      -0.000579    0.002806    0.000606   (  0.000001    0.000002    0.000000 )
       0.002212   -0.001026    0.001012   (  0.000001    0.000001    0.000000 )
       0.002965    0.001329   -0.000529   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000579    0.002806    0.000606   (  0.000001    0.000002    0.000000 )
       0.002212   -0.001026    0.001012   (  0.000001    0.000001    0.000000 )
       0.002965    0.001329   -0.000529   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 376 obs out of 1012 (total:1012,skipped:0) (37.15%)
    unit cell:
       6.7186(18)  7.676(3) 19.456(6)       
      89.42(3)    93.76(2)  90.26(3)  
      V = 1001.2(6) 
    unit cell:
       6.7(2)  7.7(3) 19.5(2)       
      90.0    93.7(3) 90.0    
      V = 1001(50) 
um TTT end at 3.470081 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1730951494!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 184(sub) 433(all), aP(31, 0)   10.80   20.48   23.97  71.94  87.71  83.89 pr:   5012.82, r:    5012.82
UM TTTSOLUTION  2:   2 169(sub) 414(all), aP(44, 0)   10.81   23.93   40.55 106.24  94.83  92.12 pr:  10013.04, r:   10013.04
UM TTTSOLUTION  3:   3 185(sub) 390(all), aP(31, 0)   10.81   20.45   27.54  83.86  84.60  83.96 pr:   5997.23, r:    5997.23
UM TTTSOLUTION  4:   4 158(sub) 382(all), aP(31, 0)   31.62   38.39   44.32  84.83  85.83  69.21 pr:  50054.01, r:   50054.01
UM TTTSOLUTION  5:   5 196(sub) 380(all), aP(31, 0)    6.71   10.75   21.73  82.78  83.08  74.67 pr:   1493.40, r:    1493.40
UM TTTSOLUTION  6:   6 163(sub) 376(all), aP(44, 0)   10.80   23.91   64.54  97.20  93.40  92.07 pr:  16492.67, r:   16492.67
UM TTTSOLUTION  7:   7 187(sub) 374(all), aP(31, 0)    6.71   10.81   15.24  69.83  79.25  75.43 pr:    998.07, r:     998.07
Peak table: 500(sub) 1012(all)
Best cell:   184 indexed, Niggli aP(31, 0):    10.80    20.48    23.97    71.94    87.71    83.89 prim:   5012.82, red:    5012.82
UM TTTSOLUTION  1:   8 184(sub) 433(all), aP(31, 0)   10.80   20.48   23.97  71.94  87.71  83.89 pr:   5012.82, r:    5012.82
UM TTTSOLUTION  2:   9 185(sub) 390(all), aP(31, 0)   10.81   20.45   27.54  83.86  84.60  83.96 pr:   5997.23, r:    5997.23
UM TTTSOLUTION  3:  10 158(sub) 382(all), aP(31, 0)   31.62   38.39   44.32  84.83  85.83  69.21 pr:  50054.01, r:   50054.01
UM TTTSOLUTION  4:  11 196(sub) 380(all), aP(31, 0)    6.71   10.75   21.73  82.78  83.08  74.67 pr:   1493.40, r:    1493.40
UM TTTSOLUTION  5:  12 187(sub) 374(all), aP(31, 0)    6.71   10.81   15.24  69.83  79.25  75.43 pr:    998.07, r:     998.07
UM TTTSOLUTION  6:  13 183(sub) 372(all), aP(44, 0)    6.71   15.23   20.97 107.24  93.49 100.72 pr:   1994.76, r:    1994.76
UM TTTSOLUTION  7:  14 187(sub) 372(all), aP(44, 0)   10.80   27.57   36.67 101.93  97.52  95.46 pr:  10508.75, r:   10508.75
Peak table: 500(sub) 1012(all)
Best cell:   184 indexed, Niggli aP(31, 0):    10.80    20.48    23.97    71.94    87.71    83.89 prim:   5012.82, red:    5012.82
UM TTTSOLUTION  1:  15 184(sub) 433(all), aP(31, 0)   10.80   20.48   23.97  71.94  87.71  83.89 pr:   5012.82, r:    5012.82
UM TTTSOLUTION  2:  16 185(sub) 390(all), aP(31, 0)   10.81   20.45   27.54  83.86  84.60  83.96 pr:   5997.23, r:    5997.23
UM TTTSOLUTION  3:  17 158(sub) 382(all), aP(31, 0)   31.62   38.39   44.32  84.83  85.83  69.21 pr:  50054.01, r:   50054.01
UM TTTSOLUTION  4:  18 196(sub) 380(all), aP(31, 0)    6.71   10.75   21.73  82.78  83.08  74.67 pr:   1493.40, r:    1493.40
UM TTTSOLUTION  5:  19 187(sub) 374(all), aP(31, 0)    6.71   10.81   15.24  69.83  79.25  75.43 pr:    998.07, r:     998.07
UM TTTSOLUTION  6:  20 183(sub) 372(all), aP(44, 0)    6.71   15.23   20.97 107.24  93.49 100.72 pr:   1994.76, r:    1994.76
UM TTTSOLUTION  7:  21 187(sub) 372(all), aP(44, 0)   10.80   27.57   36.67 101.93  97.52  95.46 pr:  10508.75, r:   10508.75
Peak table: 500(sub) 1012(all)
Best cell:   184 indexed, Niggli aP(31, 0):    10.80    20.48    23.97    71.94    87.71    83.89 prim:   5012.82, red:    5012.82
UM TTTSOLUTION  1:  22 184(sub) 433(all), aP(31, 0)   10.80   20.48   23.97  71.94  87.71  83.89 pr:   5012.82, r:    5012.82
UM TTTSOLUTION  2:  23 169(sub) 409(all), aP(44, 0)   20.45   25.87   32.43 112.56  96.09 103.79 pr:  15007.04, r:   15007.04
UM TTTSOLUTION  3:  24 189(sub) 405(all), aP(31, 0)   20.30   21.97   32.30  87.44  73.90  77.94 pr:  13528.95, r:   13528.95
UM TTTSOLUTION  4:  25 159(sub) 400(all), aP(44, 0)   26.63   28.15   34.81 100.58  99.66  96.00 pr:  25045.25, r:   25045.25
UM TTTSOLUTION  5:  26 185(sub) 390(all), aP(31, 0)   10.81   20.45   27.54  83.86  84.60  83.96 pr:   5997.23, r:    5997.23
UM TTTSOLUTION  6:  27 185(sub) 383(all), aP(44, 0)   26.61   34.83   41.19 105.51 101.60  99.61 pr:  35026.62, r:   35026.62
UM TTTSOLUTION  7:  28 196(sub) 380(all), aP(31, 0)    6.71   10.75   21.73  82.78  83.08  74.67 pr:   1493.40, r:    1493.40
Peak table: 500(sub) 1012(all)
Best cell:   184 indexed, Niggli aP(31, 0):    10.80    20.48    23.97    71.94    87.71    83.89 prim:   5012.82, red:    5012.82
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  29 160(sub) 413(all), aP(31, 0)   10.82   16.77   20.31  79.62  81.51  76.59 pr:   3503.05, r:    3503.05
UM TTTSOLUTION  2:  30 149(sub) 415(all), aP(44, 0)   10.81   23.89   40.59 106.33  94.91  92.11 pr:  10006.82, r:   10006.82
UM TTTSOLUTION  3:  31 184(sub) 433(all), aP(31, 0)   10.80   20.48   23.97  71.94  87.71  83.89 pr:   5012.82, r:    5012.82
UM TTTSOLUTION  4:  32 169(sub) 409(all), aP(44, 0)   20.45   25.87   32.43 112.56  96.09 103.79 pr:  15007.04, r:   15007.04
UM TTTSOLUTION  5:  33 189(sub) 405(all), aP(31, 0)   20.30   21.97   32.30  87.44  73.90  77.94 pr:  13528.95, r:   13528.95
UM TTTSOLUTION  6:  34 159(sub) 400(all), aP(44, 0)   26.63   28.15   34.81 100.58  99.66  96.00 pr:  25045.25, r:   25045.25
UM TTTSOLUTION  7:  35 185(sub) 390(all), aP(31, 0)   10.81   20.45   27.54  83.86  84.60  83.96 pr:   5997.23, r:    5997.23
Peak table: 500(sub) 1012(all)
Best cell:   160 indexed, Niggli aP(31, 0):    10.82    16.77    20.31    79.62    81.51    76.59 prim:   3503.05, red:    3503.05
UM TTTSOLUTION  1:  36 160(sub) 413(all), aP(31, 0)   10.82   16.77   20.31  79.62  81.51  76.59 pr:   3503.05, r:    3503.05
UM TTTSOLUTION  2:  37 149(sub) 415(all), aP(44, 0)   10.81   23.89   40.59 106.33  94.91  92.11 pr:  10006.82, r:   10006.82
UM TTTSOLUTION  3:  38 184(sub) 433(all), aP(31, 0)   10.80   20.48   23.97  71.94  87.71  83.89 pr:   5012.82, r:    5012.82
UM TTTSOLUTION  4:  39 169(sub) 409(all), aP(44, 0)   20.45   25.87   32.43 112.56  96.09 103.79 pr:  15007.04, r:   15007.04
UM TTTSOLUTION  5:  40 189(sub) 405(all), aP(31, 0)   20.30   21.97   32.30  87.44  73.90  77.94 pr:  13528.95, r:   13528.95
UM TTTSOLUTION  6:  41 159(sub) 400(all), aP(44, 0)   26.63   28.15   34.81 100.58  99.66  96.00 pr:  25045.25, r:   25045.25
UM TTTSOLUTION  7:  42 185(sub) 390(all), aP(31, 0)   10.81   20.45   27.54  83.86  84.60  83.96 pr:   5997.23, r:    5997.23
Peak table: 500(sub) 1012(all)
Best cell:   160 indexed, Niggli aP(31, 0):    10.82    16.77    20.31    79.62    81.51    76.59 prim:   3503.05, red:    3503.05
UM TTTSOLUTION  1:  43 160(sub) 413(all), aP(31, 0)   10.82   16.77   20.31  79.62  81.51  76.59 pr:   3503.05, r:    3503.05
UM TTTSOLUTION  2:  44 149(sub) 415(all), aP(44, 0)   10.81   23.89   40.59 106.33  94.91  92.11 pr:  10006.82, r:   10006.82
UM TTTSOLUTION  3:  45 184(sub) 433(all), aP(31, 0)   10.80   20.48   23.97  71.94  87.71  83.89 pr:   5012.82, r:    5012.82
UM TTTSOLUTION  4:  46 169(sub) 409(all), aP(44, 0)   20.45   25.87   32.43 112.56  96.09 103.79 pr:  15007.04, r:   15007.04
UM TTTSOLUTION  5:  47 189(sub) 405(all), aP(31, 0)   20.30   21.97   32.30  87.44  73.90  77.94 pr:  13528.95, r:   13528.95
UM TTTSOLUTION  6:  48 159(sub) 400(all), aP(44, 0)   26.63   28.15   34.81 100.58  99.66  96.00 pr:  25045.25, r:   25045.25
UM TTTSOLUTION  7:  49 185(sub) 390(all), aP(31, 0)   10.81   20.45   27.54  83.86  84.60  83.96 pr:   5997.23, r:    5997.23
Peak table: 500(sub) 1012(all)
Best cell:   160 indexed, Niggli aP(31, 0):    10.82    16.77    20.31    79.62    81.51    76.59 prim:   3503.05, red:    3503.05
UM TTTSOLUTION  1:  50 160(sub) 413(all), aP(31, 0)   10.82   16.77   20.31  79.62  81.51  76.59 pr:   3503.05, r:    3503.05
UM TTTSOLUTION  2:  51 149(sub) 415(all), aP(44, 0)   10.81   23.89   40.59 106.33  94.91  92.11 pr:  10006.82, r:   10006.82
UM TTTSOLUTION  3:  52 184(sub) 433(all), aP(31, 0)   10.80   20.48   23.97  71.94  87.71  83.89 pr:   5012.82, r:    5012.82
UM TTTSOLUTION  4:  53 169(sub) 409(all), aP(44, 0)   20.45   25.87   32.43 112.56  96.09 103.79 pr:  15007.04, r:   15007.04
UM TTTSOLUTION  5:  54 189(sub) 405(all), aP(31, 0)   20.30   21.97   32.30  87.44  73.90  77.94 pr:  13528.95, r:   13528.95
UM TTTSOLUTION  6:  55 159(sub) 400(all), aP(44, 0)   26.63   28.15   34.81 100.58  99.66  96.00 pr:  25045.25, r:   25045.25
UM TTTSOLUTION  7:  56 185(sub) 390(all), aP(31, 0)   10.81   20.45   27.54  83.86  84.60  83.96 pr:   5997.23, r:    5997.23
Peak table: 500(sub) 1012(all)
Best cell:   160 indexed, Niggli aP(31, 0):    10.82    16.77    20.31    79.62    81.51    76.59 prim:   3503.05, red:    3503.05
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 160(sub) 413(all), aP(31, 0)   10.82   16.77   20.31  79.62  81.51  76.59 pr:   3503.05, r:    3503.05
UM TTTSOLUTION  2:  58 165(sub) 415(all), aP(44, 0)   10.81   23.92   40.57 106.23  94.89  92.17 pr:  10016.18, r:   10016.18
UM TTTSOLUTION  3:  59 184(sub) 433(all), aP(31, 0)   10.80   20.48   23.97  71.94  87.71  83.89 pr:   5012.82, r:    5012.82
UM TTTSOLUTION  4:  60 169(sub) 409(all), aP(44, 0)   20.45   25.87   32.43 112.56  96.09 103.79 pr:  15007.04, r:   15007.04
UM TTTSOLUTION  5:  61 189(sub) 405(all), aP(31, 0)   20.30   21.97   32.30  87.44  73.90  77.94 pr:  13528.95, r:   13528.95
UM TTTSOLUTION  6:  62 159(sub) 400(all), aP(44, 0)   26.63   28.15   34.81 100.58  99.66  96.00 pr:  25045.25, r:   25045.25
UM TTTSOLUTION  7:  63 185(sub) 390(all), aP(31, 0)   10.81   20.45   27.54  83.86  84.60  83.96 pr:   5997.23, r:    5997.23
Peak table: 500(sub) 1012(all)
Best cell:   160 indexed, Niggli aP(31, 0):    10.82    16.77    20.31    79.62    81.51    76.59 prim:   3503.05, red:    3503.05
UM TTTSOLUTION  1:  64 160(sub) 413(all), aP(31, 0)   10.82   16.77   20.31  79.62  81.51  76.59 pr:   3503.05, r:    3503.05
UM TTTSOLUTION  2:  65 165(sub) 415(all), aP(44, 0)   10.81   23.92   40.57 106.23  94.89  92.17 pr:  10016.18, r:   10016.18
UM TTTSOLUTION  3:  66 184(sub) 433(all), aP(31, 0)   10.80   20.48   23.97  71.94  87.71  83.89 pr:   5012.82, r:    5012.82
UM TTTSOLUTION  4:  67 145(sub) 412(all), aP(44, 0)   21.98   23.92   40.80  92.97  96.22 116.00 pr:  19048.93, r:   19048.93
UM TTTSOLUTION  5:  68 169(sub) 409(all), aP(44, 0)   20.45   25.87   32.43 112.56  96.09 103.79 pr:  15007.04, r:   15007.04
UM TTTSOLUTION  6:  69 189(sub) 405(all), aP(31, 0)   20.30   21.97   32.30  87.44  73.90  77.94 pr:  13528.95, r:   13528.95
UM TTTSOLUTION  7:  70 159(sub) 400(all), aP(44, 0)   26.63   28.15   34.81 100.58  99.66  96.00 pr:  25045.25, r:   25045.25
Peak table: 500(sub) 1012(all)
Best cell:   160 indexed, Niggli aP(31, 0):    10.82    16.77    20.31    79.62    81.51    76.59 prim:   3503.05, red:    3503.05
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  71 160(sub) 413(all), aP(31, 0)   10.82   16.77   20.31  79.62  81.51  76.59 pr:   3503.05, r:    3503.05
UM TTTSOLUTION  2:  72 165(sub) 415(all), aP(44, 0)   10.81   23.92   40.57 106.23  94.89  92.17 pr:  10016.18, r:   10016.18
UM TTTSOLUTION  3:  73 184(sub) 433(all), aP(31, 0)   10.80   20.48   23.97  71.94  87.71  83.89 pr:   5012.82, r:    5012.82
UM TTTSOLUTION  4:  74 145(sub) 412(all), aP(44, 0)   21.98   23.92   40.80  92.97  96.22 116.00 pr:  19048.93, r:   19048.93
UM TTTSOLUTION  5:  75 169(sub) 409(all), aP(44, 0)   20.45   25.87   32.43 112.56  96.09 103.79 pr:  15007.04, r:   15007.04
UM TTTSOLUTION  6:  76 189(sub) 405(all), aP(31, 0)   20.30   21.97   32.30  87.44  73.90  77.94 pr:  13528.95, r:   13528.95
UM TTTSOLUTION  7:  77 159(sub) 400(all), aP(44, 0)   26.63   28.15   34.81 100.58  99.66  96.00 pr:  25045.25, r:   25045.25
Peak table: 500(sub) 1012(all)
Best cell:   160 indexed, Niggli aP(31, 0):    10.82    16.77    20.31    79.62    81.51    76.59 prim:   3503.05, red:    3503.05
UM TTTSOLUTION  1:  78 160(sub) 413(all), aP(31, 0)   10.82   16.77   20.31  79.62  81.51  76.59 pr:   3503.05, r:    3503.05
UM TTTSOLUTION  2:  79 165(sub) 415(all), aP(44, 0)   10.81   23.92   40.57 106.23  94.89  92.17 pr:  10016.18, r:   10016.18
UM TTTSOLUTION  3:  80 184(sub) 433(all), aP(31, 0)   10.80   20.48   23.97  71.94  87.71  83.89 pr:   5012.82, r:    5012.82
UM TTTSOLUTION  4:  81 145(sub) 412(all), aP(44, 0)   21.98   23.92   40.80  92.97  96.22 116.00 pr:  19048.93, r:   19048.93
UM TTTSOLUTION  5:  82 169(sub) 409(all), aP(44, 0)   20.45   25.87   32.43 112.56  96.09 103.79 pr:  15007.04, r:   15007.04
UM TTTSOLUTION  6:  83 189(sub) 405(all), aP(31, 0)   20.30   21.97   32.30  87.44  73.90  77.94 pr:  13528.95, r:   13528.95
UM TTTSOLUTION  7:  84 159(sub) 400(all), aP(44, 0)   26.63   28.15   34.81 100.58  99.66  96.00 pr:  25045.25, r:   25045.25
Peak table: 500(sub) 1012(all)
Best cell:   160 indexed, Niggli aP(31, 0):    10.82    16.77    20.31    79.62    81.51    76.59 prim:   3503.05, red:    3503.05
Make subset: 0.00055
Make T-vectors: 0.18966
Make unit cell: 0.72694
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 419 obs out of 1012 (total:1012,skipped:0) (41.40%)
   UB - matrix:
       0.001188    0.001113    0.000023   (  0.000001    0.000002    0.000000 )
       0.002076   -0.001047   -0.000050   (  0.000001    0.000001    0.000000 )
       0.000206    0.000298   -0.001263   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000006   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.817(5) 16.771(7) 20.292(4)       
      79.75(2)  81.53(2)  76.61(4)  
      V = 3502(2) 
UB fit with 419 obs out of 1012 (total:1012,skipped:0) (41.40%)
   UB - matrix:
       0.001188    0.001113    0.000024   (  0.000001    0.000001    0.000000 )
       0.002075   -0.001046   -0.000051   (  0.000001    0.000001    0.000000 )
       0.000205    0.000296   -0.001264   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000006   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.817(5) 16.771(7) 20.292(4)       
      79.75(2)  81.53(2)  76.61(4)  
      V = 3502(2) 
UB fit with 413 obs out of 1012 (total:1012,skipped:0) (40.81%)
   UB - matrix:
       0.001188    0.001113    0.000024   (  0.000001    0.000001    0.000000 )
       0.002075   -0.001046   -0.000051   (  0.000001    0.000001    0.000000 )
       0.000205    0.000296   -0.001264   (  0.000001    0.000000    0.000000 )
   M - matrix:
       0.000006   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.817(4) 16.772(6) 20.290(4)       
      79.75(2)  81.53(2)  76.61(3)  
      V = 3502(2) 
UM TTT INFO: Primitive unit cell refinement unsuccessful
Primitive unit cell refinement
UB fit with 419 obs out of 1012 (total:1012,skipped:0) (41.40%)
   UB - matrix:
       0.001188    0.001113    0.000024   (  0.000001    0.000001    0.000000 )
       0.002075   -0.001046   -0.000051   (  0.000001    0.000001    0.000000 )
       0.000205    0.000296   -0.001264   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000006   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.817(5) 16.771(7) 20.292(4)       
      79.75(2)  81.53(2)  76.61(4)  
      V = 3502(2) 
   UB - matrix:
       0.001188    0.001113    0.000024   (  0.000001    0.000001    0.000000 )
       0.002075   -0.001046   -0.000051   (  0.000001    0.000001    0.000000 )
       0.000205    0.000296   -0.001264   (  0.000001    0.000000    0.000000 )
   M - matrix:
       0.000006   -0.000001   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000001    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 413 obs out of 1012 (total:1012,skipped:0) (40.81%)
    unit cell:
      10.817(4) 16.772(6) 20.290(4)       
      79.75(2)  81.53(2)  76.61(3)  
      V = 3502(2) 
um TTT end at 1.772459 seconds
UM TTT - Duisenberg-like algorithm lattice finding - Rigaku Oxford Diffraction 2004-2024 (version: 1.6)

UM TTT INFO: random number seed 1730951498!
UM TTT INFO: Expected lattice sizes: min=2.000 max=120.000
UM TTT INFO: The intermediate cell results can be recalled from the UM TTTRINGBUFFER. All best cell results carry a consecutive solution number. The ring buffer is limited to 140 entries
UM TTTSOLUTION  1:   1 137(sub) 413(all), aP(31, 0)   10.82   16.83   20.25  79.69  81.56  76.60 pr:   3505.39, r:    3505.39
UM TTTSOLUTION  2:   2 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  3:   3 162(sub) 401(all), aP(44, 0)   25.41   31.24   32.83  90.14  96.27 104.83 pr:  25033.98, r:   25033.98
UM TTTSOLUTION  4:   4 148(sub) 384(all), aP(44, 0)   11.13   17.81   20.45  98.30  91.01  93.76 pr:   3999.44, r:    3999.44
UM TTTSOLUTION  5:   5 151(sub) 380(all), aP(31, 0)   11.12   19.24   21.98  75.70  81.03  86.20 pr:   4499.45, r:    4499.45
UM TTTSOLUTION  6:   6 153(sub) 378(all), aP(44, 0)   10.18   10.82   25.38  91.27  93.81 116.07 pr:   2501.24, r:    2501.24
UM TTTSOLUTION  7:   7 146(sub) 376(all), mI(41, 2)    6.71    7.68   19.45  89.47  93.81  90.37 pr:    499.73, r:     999.45
Peak table: 500(sub) 1012(all)
Best cell:   137 indexed, Niggli aP(31, 0):    10.82    16.83    20.25    79.69    81.56    76.60 prim:   3505.39, red:    3505.39
UM TTTSOLUTION  1:   8 137(sub) 413(all), aP(31, 0)   10.82   16.83   20.25  79.69  81.56  76.60 pr:   3505.39, r:    3505.39
UM TTTSOLUTION  2:   9 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  3:  10 144(sub) 407(all), aP(44, 0)   10.82   21.78   25.40 112.77  91.24  92.03 pr:   5507.97, r:    5507.97
UM TTTSOLUTION  4:  11 162(sub) 401(all), aP(44, 0)   25.41   31.24   32.83  90.14  96.27 104.83 pr:  25033.98, r:   25033.98
UM TTTSOLUTION  5:  12 148(sub) 384(all), aP(44, 0)   11.13   17.81   20.45  98.30  91.01  93.76 pr:   3999.44, r:    3999.44
UM TTTSOLUTION  6:  13 151(sub) 380(all), aP(31, 0)   11.12   19.24   21.98  75.70  81.03  86.20 pr:   4499.45, r:    4499.45
UM TTTSOLUTION  7:  14 153(sub) 378(all), aP(44, 0)   10.18   10.82   25.38  91.27  93.81 116.07 pr:   2501.24, r:    2501.24
Peak table: 500(sub) 1012(all)
Best cell:   137 indexed, Niggli aP(31, 0):    10.82    16.83    20.25    79.69    81.56    76.60 prim:   3505.39, red:    3505.39
UM TTTSOLUTION  1:  15 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  2:  16 144(sub) 407(all), aP(44, 0)   10.82   21.78   25.40 112.77  91.24  92.03 pr:   5507.97, r:    5507.97
UM TTTSOLUTION  3:  17 162(sub) 401(all), aP(44, 0)   25.41   31.24   32.83  90.14  96.27 104.83 pr:  25033.98, r:   25033.98
UM TTTSOLUTION  4:  18 170(sub) 385(all), aP(44, 0)   11.20   22.09   30.52  95.29  91.85  93.77 pr:   7497.04, r:    7497.04
UM TTTSOLUTION  5:  19 148(sub) 384(all), aP(44, 0)   11.13   17.81   20.45  98.30  91.01  93.76 pr:   3999.44, r:    3999.44
UM TTTSOLUTION  6:  20 158(sub) 381(all), aP(44, 0)   10.81   37.15   45.90 112.23  90.47  92.16 pr:  17042.08, r:   17042.08
UM TTTSOLUTION  7:  21 151(sub) 380(all), aP(31, 0)   11.12   19.24   21.98  75.70  81.03  86.20 pr:   4499.45, r:    4499.45
Peak table: 500(sub) 1012(all)
Best cell:   176 indexed, Niggli aP(31, 0):    10.81    20.46    23.91    72.20    87.79    83.70 prim:   5007.14, red:    5007.14
UM TTTSOLUTION  1:  22 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  2:  23 160(sub) 413(all), aP(31, 0)   10.81   20.46   45.89  82.67  89.46  83.75 pr:  10007.04, r:   10007.04
UM TTTSOLUTION  3:  24 167(sub) 408(all), aP(31, 0)   10.81   23.90   25.41  82.55  88.77  87.76 pr:   6504.35, r:    6504.35
UM TTTSOLUTION  4:  25 144(sub) 407(all), aP(44, 0)   10.82   21.78   25.40 112.77  91.24  92.03 pr:   5507.97, r:    5507.97
UM TTTSOLUTION  5:  26 161(sub) 402(all), aP(31, 0)   20.47   31.61   32.84  84.24  72.85  80.95 pr:  20020.97, r:   20020.97
UM TTTSOLUTION  6:  27 162(sub) 401(all), aP(44, 0)   25.41   31.24   32.83  90.14  96.27 104.83 pr:  25033.98, r:   25033.98
UM TTTSOLUTION  7:  28 145(sub) 385(all), aP(31, 0)   10.82   14.92   16.80  86.51  76.57  71.76 pr:   2504.24, r:    2504.24
Peak table: 500(sub) 1012(all)
Best cell:   176 indexed, Niggli aP(31, 0):    10.81    20.46    23.91    72.20    87.79    83.70 prim:   5007.14, red:    5007.14
UM TTTSOLUTION  1:  29 162(sub) 435(all), aP(31, 0)   10.81   20.29   20.46  64.56  83.75  81.47 pr:   4002.08, r:    4002.08
UM TTTSOLUTION  2:  30 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  3:  31 160(sub) 413(all), aP(31, 0)   10.81   20.46   45.89  82.67  89.46  83.75 pr:  10007.04, r:   10007.04
UM TTTSOLUTION  4:  32 167(sub) 408(all), aP(31, 0)   10.81   23.90   25.41  82.55  88.77  87.76 pr:   6504.35, r:    6504.35
UM TTTSOLUTION  5:  33 161(sub) 402(all), aP(31, 0)   20.47   31.61   32.84  84.24  72.85  80.95 pr:  20020.97, r:   20020.97
UM TTTSOLUTION  6:  34 162(sub) 401(all), aP(44, 0)   25.41   31.24   32.83  90.14  96.27 104.83 pr:  25033.98, r:   25033.98
UM TTTSOLUTION  7:  35 145(sub) 385(all), aP(31, 0)   10.82   14.92   16.80  86.51  76.57  71.76 pr:   2504.24, r:    2504.24
Peak table: 500(sub) 1012(all)
Best cell:   162 indexed, Niggli aP(31, 0):    10.81    20.29    20.46    64.56    83.75    81.47 prim:   4002.08, red:    4002.08
UM TTTSOLUTION  1:  36 162(sub) 435(all), aP(31, 0)   10.81   20.29   20.46  64.56  83.75  81.47 pr:   4002.08, r:    4002.08
UM TTTSOLUTION  2:  37 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  3:  38 160(sub) 413(all), aP(31, 0)   10.81   20.46   45.89  82.67  89.46  83.75 pr:  10007.04, r:   10007.04
UM TTTSOLUTION  4:  39 167(sub) 408(all), aP(31, 0)   10.81   23.90   25.41  82.55  88.77  87.76 pr:   6504.35, r:    6504.35
UM TTTSOLUTION  5:  40 161(sub) 402(all), aP(31, 0)   20.47   31.61   32.84  84.24  72.85  80.95 pr:  20020.97, r:   20020.97
UM TTTSOLUTION  6:  41 162(sub) 401(all), aP(44, 0)   25.41   31.24   32.83  90.14  96.27 104.83 pr:  25033.98, r:   25033.98
UM TTTSOLUTION  7:  42 145(sub) 385(all), aP(31, 0)   10.82   14.92   16.80  86.51  76.57  71.76 pr:   2504.24, r:    2504.24
Peak table: 500(sub) 1012(all)
Best cell:   162 indexed, Niggli aP(31, 0):    10.81    20.29    20.46    64.56    83.75    81.47 prim:   4002.08, red:    4002.08
UM TTTSOLUTION  1:  43 162(sub) 435(all), aP(31, 0)   10.81   20.29   20.46  64.56  83.75  81.47 pr:   4002.08, r:    4002.08
UM TTTSOLUTION  2:  44 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  3:  45 160(sub) 413(all), aP(31, 0)   10.81   20.46   45.89  82.67  89.46  83.75 pr:  10007.04, r:   10007.04
UM TTTSOLUTION  4:  46 167(sub) 408(all), aP(31, 0)   10.81   23.90   25.41  82.55  88.77  87.76 pr:   6504.35, r:    6504.35
UM TTTSOLUTION  5:  47 161(sub) 402(all), aP(31, 0)   20.47   31.61   32.84  84.24  72.85  80.95 pr:  20020.97, r:   20020.97
UM TTTSOLUTION  6:  48 162(sub) 401(all), aP(44, 0)   25.41   31.24   32.83  90.14  96.27 104.83 pr:  25033.98, r:   25033.98
UM TTTSOLUTION  7:  49 145(sub) 385(all), aP(31, 0)   10.82   14.92   16.80  86.51  76.57  71.76 pr:   2504.24, r:    2504.24
Peak table: 500(sub) 1012(all)
Best cell:   162 indexed, Niggli aP(31, 0):    10.81    20.29    20.46    64.56    83.75    81.47 prim:   4002.08, red:    4002.08
UM TTTSOLUTION  1:  50 162(sub) 435(all), aP(31, 0)   10.81   20.29   20.46  64.56  83.75  81.47 pr:   4002.08, r:    4002.08
UM TTTSOLUTION  2:  51 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  3:  52 160(sub) 413(all), aP(31, 0)   10.81   20.46   45.89  82.67  89.46  83.75 pr:  10007.04, r:   10007.04
UM TTTSOLUTION  4:  53 167(sub) 408(all), aP(31, 0)   10.81   23.90   25.41  82.55  88.77  87.76 pr:   6504.35, r:    6504.35
UM TTTSOLUTION  5:  54 173(sub) 407(all), aP(44, 0)   10.82   21.76   25.40 112.77  91.28  91.95 pr:   5508.58, r:    5508.58
UM TTTSOLUTION  6:  55 161(sub) 402(all), aP(31, 0)   20.47   31.61   32.84  84.24  72.85  80.95 pr:  20020.97, r:   20020.97
UM TTTSOLUTION  7:  56 162(sub) 401(all), aP(44, 0)   25.41   31.24   32.83  90.14  96.27 104.83 pr:  25033.98, r:   25033.98
Peak table: 500(sub) 1012(all)
Best cell:   162 indexed, Niggli aP(31, 0):    10.81    20.29    20.46    64.56    83.75    81.47 prim:   4002.08, red:    4002.08
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  57 180(sub) 436(all), aP(31, 0)   10.81   20.30   20.43  64.61  83.84  81.56 pr:   4002.52, r:    4002.52
UM TTTSOLUTION  2:  58 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  3:  59 160(sub) 413(all), aP(31, 0)   10.81   20.46   45.89  82.67  89.46  83.75 pr:  10007.04, r:   10007.04
UM TTTSOLUTION  4:  60 167(sub) 408(all), aP(31, 0)   10.81   23.90   25.41  82.55  88.77  87.76 pr:   6504.35, r:    6504.35
UM TTTSOLUTION  5:  61 173(sub) 407(all), aP(44, 0)   10.82   21.76   25.40 112.77  91.28  91.95 pr:   5508.58, r:    5508.58
UM TTTSOLUTION  6:  62 161(sub) 402(all), aP(31, 0)   20.47   31.61   32.84  84.24  72.85  80.95 pr:  20020.97, r:   20020.97
UM TTTSOLUTION  7:  63 162(sub) 401(all), aP(44, 0)   25.41   31.24   32.83  90.14  96.27 104.83 pr:  25033.98, r:   25033.98
Peak table: 500(sub) 1012(all)
Best cell:   180 indexed, Niggli aP(31, 0):    10.81    20.30    20.43    64.61    83.84    81.56 prim:   4002.52, red:    4002.52
UM TTTSOLUTION  1:  64 180(sub) 436(all), aP(31, 0)   10.81   20.30   20.43  64.61  83.84  81.56 pr:   4002.52, r:    4002.52
UM TTTSOLUTION  2:  65 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  3:  66 160(sub) 413(all), aP(31, 0)   10.81   20.46   45.89  82.67  89.46  83.75 pr:  10007.04, r:   10007.04
UM TTTSOLUTION  4:  67 167(sub) 408(all), aP(31, 0)   10.81   23.90   25.41  82.55  88.77  87.76 pr:   6504.35, r:    6504.35
UM TTTSOLUTION  5:  68 173(sub) 407(all), aP(44, 0)   10.82   21.76   25.40 112.77  91.28  91.95 pr:   5508.58, r:    5508.58
UM TTTSOLUTION  6:  69 161(sub) 402(all), aP(31, 0)   20.47   31.61   32.84  84.24  72.85  80.95 pr:  20020.97, r:   20020.97
UM TTTSOLUTION  7:  70 162(sub) 401(all), aP(44, 0)   25.41   31.24   32.83  90.14  96.27 104.83 pr:  25033.98, r:   25033.98
Peak table: 500(sub) 1012(all)
Best cell:   180 indexed, Niggli aP(31, 0):    10.81    20.30    20.43    64.61    83.84    81.56 prim:   4002.52, red:    4002.52
UM TTTSOLUTION  1:  71 180(sub) 436(all), aP(31, 0)   10.81   20.30   20.43  64.61  83.84  81.56 pr:   4002.52, r:    4002.52
UM TTTSOLUTION  2:  72 172(sub) 444(all), aP(31, 0)   20.31   20.43   21.65  83.80  81.48  64.59 pr:   8016.11, r:    8016.11
UM TTTSOLUTION  3:  73 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  4:  74 177(sub) 429(all), aP(44, 0)   20.43   21.65   25.86 112.57 103.66  96.22 pr:  10011.17, r:   10011.17
UM TTTSOLUTION  5:  75 167(sub) 408(all), aP(31, 0)   10.81   23.90   25.41  82.55  88.77  87.76 pr:   6504.35, r:    6504.35
UM TTTSOLUTION  6:  76 173(sub) 407(all), aP(44, 0)   10.82   21.76   25.40 112.77  91.28  91.95 pr:   5508.58, r:    5508.58
UM TTTSOLUTION  7:  77 161(sub) 402(all), aP(31, 0)   20.47   31.61   32.84  84.24  72.85  80.95 pr:  20020.97, r:   20020.97
Peak table: 500(sub) 1012(all)
Best cell:   180 indexed, Niggli aP(31, 0):    10.81    20.30    20.43    64.61    83.84    81.56 prim:   4002.52, red:    4002.52
UM TTTSOLUTION  1:  78 180(sub) 436(all), aP(31, 0)   10.81   20.30   20.43  64.61  83.84  81.56 pr:   4002.52, r:    4002.52
UM TTTSOLUTION  2:  79 172(sub) 444(all), aP(31, 0)   20.31   20.43   21.65  83.80  81.48  64.59 pr:   8016.11, r:    8016.11
UM TTTSOLUTION  3:  80 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  4:  81 177(sub) 429(all), aP(44, 0)   20.43   21.65   25.86 112.57 103.66  96.22 pr:  10011.17, r:   10011.17
UM TTTSOLUTION  5:  82 167(sub) 408(all), aP(31, 0)   10.81   23.90   25.41  82.55  88.77  87.76 pr:   6504.35, r:    6504.35
UM TTTSOLUTION  6:  83 173(sub) 407(all), aP(44, 0)   10.82   21.76   25.40 112.77  91.28  91.95 pr:   5508.58, r:    5508.58
UM TTTSOLUTION  7:  84 161(sub) 402(all), aP(31, 0)   20.47   31.61   32.84  84.24  72.85  80.95 pr:  20020.97, r:   20020.97
Peak table: 500(sub) 1012(all)
Best cell:   180 indexed, Niggli aP(31, 0):    10.81    20.30    20.43    64.61    83.84    81.56 prim:   4002.52, red:    4002.52
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1:  85 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  2:  86 172(sub) 444(all), aP(31, 0)   20.31   20.43   21.65  83.80  81.48  64.59 pr:   8016.11, r:    8016.11
UM TTTSOLUTION  3:  87 177(sub) 429(all), aP(44, 0)   20.43   21.65   25.86 112.57 103.66  96.22 pr:  10011.17, r:   10011.17
UM TTTSOLUTION  4:  88 167(sub) 408(all), aP(31, 0)   10.81   23.90   25.41  82.55  88.77  87.76 pr:   6504.35, r:    6504.35
UM TTTSOLUTION  5:  89 173(sub) 407(all), aP(44, 0)   10.82   21.76   25.40 112.77  91.28  91.95 pr:   5508.58, r:    5508.58
UM TTTSOLUTION  6:  90 161(sub) 402(all), aP(31, 0)   20.47   31.61   32.84  84.24  72.85  80.95 pr:  20020.97, r:   20020.97
UM TTTSOLUTION  7:  91 165(sub) 386(all), aP(44, 0)   16.75   24.19   40.63  96.10 100.26  95.30 pr:  16004.34, r:   16004.34
Peak table: 500(sub) 1012(all)
Best cell:   176 indexed, Niggli aP(31, 0):    10.81    20.46    23.91    72.20    87.79    83.70 prim:   5007.14, red:    5007.14
UM TTTSOLUTION  1:  92 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  2:  93 172(sub) 444(all), aP(31, 0)   20.31   20.43   21.65  83.80  81.48  64.59 pr:   8016.11, r:    8016.11
UM TTTSOLUTION  3:  94 177(sub) 429(all), aP(44, 0)   20.43   21.65   25.86 112.57 103.66  96.22 pr:  10011.17, r:   10011.17
UM TTTSOLUTION  4:  95 167(sub) 408(all), aP(31, 0)   10.81   23.90   25.41  82.55  88.77  87.76 pr:   6504.35, r:    6504.35
UM TTTSOLUTION  5:  96 173(sub) 407(all), aP(44, 0)   10.82   21.76   25.40 112.77  91.28  91.95 pr:   5508.58, r:    5508.58
UM TTTSOLUTION  6:  97 161(sub) 402(all), aP(31, 0)   20.47   31.61   32.84  84.24  72.85  80.95 pr:  20020.97, r:   20020.97
UM TTTSOLUTION  7:  98 165(sub) 386(all), aP(44, 0)   16.75   24.19   40.63  96.10 100.26  95.30 pr:  16004.34, r:   16004.34
Peak table: 500(sub) 1012(all)
Best cell:   176 indexed, Niggli aP(31, 0):    10.81    20.46    23.91    72.20    87.79    83.70 prim:   5007.14, red:    5007.14
UM TTTSOLUTION  1:  99 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  2: 100 172(sub) 444(all), aP(31, 0)   20.31   20.43   21.65  83.80  81.48  64.59 pr:   8016.11, r:    8016.11
UM TTTSOLUTION  3: 101 177(sub) 429(all), aP(44, 0)   20.43   21.65   25.86 112.57 103.66  96.22 pr:  10011.17, r:   10011.17
UM TTTSOLUTION  4: 102 167(sub) 408(all), aP(31, 0)   10.81   23.90   25.41  82.55  88.77  87.76 pr:   6504.35, r:    6504.35
UM TTTSOLUTION  5: 103 173(sub) 407(all), aP(44, 0)   10.82   21.76   25.40 112.77  91.28  91.95 pr:   5508.58, r:    5508.58
UM TTTSOLUTION  6: 104 161(sub) 402(all), aP(31, 0)   20.47   31.61   32.84  84.24  72.85  80.95 pr:  20020.97, r:   20020.97
UM TTTSOLUTION  7: 105 165(sub) 386(all), aP(44, 0)   16.75   24.19   40.63  96.10 100.26  95.30 pr:  16004.34, r:   16004.34
Peak table: 500(sub) 1012(all)
Best cell:   176 indexed, Niggli aP(31, 0):    10.81    20.46    23.91    72.20    87.79    83.70 prim:   5007.14, red:    5007.14
UM TTTSOLUTION  1: 106 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  2: 107 172(sub) 444(all), aP(31, 0)   20.31   20.43   21.65  83.80  81.48  64.59 pr:   8016.11, r:    8016.11
UM TTTSOLUTION  3: 108 177(sub) 429(all), aP(44, 0)   20.43   21.65   25.86 112.57 103.66  96.22 pr:  10011.17, r:   10011.17
UM TTTSOLUTION  4: 109 167(sub) 408(all), aP(31, 0)   10.81   23.90   25.41  82.55  88.77  87.76 pr:   6504.35, r:    6504.35
UM TTTSOLUTION  5: 110 173(sub) 407(all), aP(44, 0)   10.82   21.76   25.40 112.77  91.28  91.95 pr:   5508.58, r:    5508.58
UM TTTSOLUTION  6: 111 161(sub) 402(all), aP(31, 0)   20.47   31.61   32.84  84.24  72.85  80.95 pr:  20020.97, r:   20020.97
UM TTTSOLUTION  7: 112 165(sub) 386(all), aP(44, 0)   16.75   24.19   40.63  96.10 100.26  95.30 pr:  16004.34, r:   16004.34
Peak table: 500(sub) 1012(all)
Best cell:   176 indexed, Niggli aP(31, 0):    10.81    20.46    23.91    72.20    87.79    83.70 prim:   5007.14, red:    5007.14
UM TTT INFO: No solution > 70% found... trying new subset (iokcomputedirax)!
UM TTTSOLUTION  1: 113 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  2: 114 172(sub) 444(all), aP(31, 0)   20.31   20.43   21.65  83.80  81.48  64.59 pr:   8016.11, r:    8016.11
UM TTTSOLUTION  3: 115 177(sub) 429(all), aP(44, 0)   20.43   21.65   25.86 112.57 103.66  96.22 pr:  10011.17, r:   10011.17
UM TTTSOLUTION  4: 116 167(sub) 408(all), aP(31, 0)   10.81   23.90   25.41  82.55  88.77  87.76 pr:   6504.35, r:    6504.35
UM TTTSOLUTION  5: 117 173(sub) 407(all), aP(44, 0)   10.82   21.76   25.40 112.77  91.28  91.95 pr:   5508.58, r:    5508.58
UM TTTSOLUTION  6: 118 161(sub) 402(all), aP(31, 0)   20.47   31.61   32.84  84.24  72.85  80.95 pr:  20020.97, r:   20020.97
UM TTTSOLUTION  7: 119 165(sub) 386(all), aP(44, 0)   16.75   24.19   40.63  96.10 100.26  95.30 pr:  16004.34, r:   16004.34
Peak table: 500(sub) 1012(all)
Best cell:   176 indexed, Niggli aP(31, 0):    10.81    20.46    23.91    72.20    87.79    83.70 prim:   5007.14, red:    5007.14
UM TTTSOLUTION  1: 120 176(sub) 433(all), aP(31, 0)   10.81   20.46   23.91  72.20  87.79  83.70 pr:   5007.14, r:    5007.14
UM TTTSOLUTION  2: 121 172(sub) 444(all), aP(31, 0)   20.31   20.43   21.65  83.80  81.48  64.59 pr:   8016.11, r:    8016.11
UM TTTSOLUTION  3: 122 177(sub) 429(all), aP(44, 0)   20.43   21.65   25.86 112.57 103.66  96.22 pr:  10011.17, r:   10011.17
UM TTTSOLUTION  4: 123 167(sub) 408(all), aP(31, 0)   10.81   23.90   25.41  82.55  88.77  87.76 pr:   6504.35, r:    6504.35
UM TTTSOLUTION  5: 124 173(sub) 407(all), aP(44, 0)   10.82   21.76   25.40 112.77  91.28  91.95 pr:   5508.58, r:    5508.58
UM TTTSOLUTION  6: 125 161(sub) 402(all), aP(31, 0)   20.47   31.61   32.84  84.24  72.85  80.95 pr:  20020.97, r:   20020.97
UM TTTSOLUTION  7: 126 165(sub) 386(all), aP(44, 0)   16.75   24.19   40.63  96.10 100.26  95.30 pr:  16004.34, r:   16004.34
Peak table: 500(sub) 1012(all)
Best cell:   176 indexed, Niggli aP(31, 0):    10.81    20.46    23.91    72.20    87.79    83.70 prim:   5007.14, red:    5007.14
Make subset: 0.00053
Make T-vectors: 0.32134
Make unit cell: 1.90955
UM TTT INFO: Volume check
Primitive unit cell refinement volume check
UB fit with 433 obs out of 1012 (total:1012,skipped:0) (42.79%)
   UB - matrix:
      -0.001414   -0.000794   -0.000203   (  0.000001    0.000001    0.000000 )
      -0.001858    0.000767    0.000169   (  0.000001    0.000001    0.000000 )
      -0.000012    0.000677   -0.001071   (  0.000001    0.000000    0.000000 )
   M - matrix:
       0.000005   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.819(4) 20.430(7) 23.902(5)       
      72.20(2)  87.82(2)  83.78(3)  
      V = 5000(3) 
UB fit with 433 obs out of 1012 (total:1012,skipped:0) (42.79%)
   UB - matrix:
      -0.001415   -0.000796   -0.000203   (  0.000001    0.000000    0.000000 )
      -0.001856    0.000768    0.000169   (  0.000001    0.000001    0.000000 )
      -0.000012    0.000677   -0.001071   (  0.000001    0.000000    0.000000 )
   M - matrix:
       0.000005   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.819(4) 20.430(7) 23.902(5)       
      72.20(2)  87.82(2)  83.78(3)  
      V = 5000(3) 
UB fit with 433 obs out of 1012 (total:1012,skipped:0) (42.79%)
   UB - matrix:
      -0.001415   -0.000796   -0.000203   (  0.000001    0.000000    0.000000 )
      -0.001856    0.000768    0.000169   (  0.000001    0.000001    0.000000 )
      -0.000012    0.000677   -0.001071   (  0.000001    0.000000    0.000000 )
   M - matrix:
       0.000005   -0.000000   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000002   -0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000   -0.000000    0.000001   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.819(4) 20.430(7) 23.902(5)       
      72.20(2)  87.82(2)  83.78(3)  
      V = 5000(3) 
UM TTT INFO: Smaller volume found! Before: 5000.49 after: 500.05
UB fit with 379 obs out of 1012 (total:1012,skipped:0) (37.45%)
   UB - matrix:
       0.001186    0.003412   -0.001212   (  0.000001    0.000000    0.000000 )
      -0.001200   -0.000018   -0.002024   (  0.000001    0.000001    0.000000 )
      -0.003496    0.000799    0.001059   (  0.000001    0.000000    0.000000 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.719(2)  7.672(4) 10.756(3)       
      69.57(4)  75.24(3)  89.74(3)  
      V = 500.2(4) 
UM TTT INFO: Updated best solution
UM TTTSOLUTION 1: 120 187(sub) 379(all), mI(41, 2)    6.72    7.67   19.45  89.37  93.74  90.21 pr:    500.05, r:    1000.10
Primitive unit cell refinement
UB fit with 379 obs out of 1012 (total:1012,skipped:0) (37.45%)
   UB - matrix:
       0.001186    0.003412   -0.001212   (  0.000001    0.000000    0.000000 )
      -0.001200   -0.000018   -0.002024   (  0.000001    0.000001    0.000000 )
      -0.003496    0.000799    0.001059   (  0.000001    0.000000    0.000000 )
   M - matrix:
       0.000015    0.000001   -0.000003   (  0.000000    0.000000    0.000000 )
       0.000001    0.000012   -0.000003   (  0.000000    0.000000    0.000000 )
      -0.000003   -0.000003    0.000007   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.719(2)  7.672(4) 10.756(3)       
      69.57(4)  75.24(3)  89.74(3)  
      V = 500.2(4) 
   No constraint
   UB - matrix:
      -0.000579    0.002806    0.000606   (  0.000001    0.000002    0.000000 )
       0.002212   -0.001026    0.001012   (  0.000001    0.000002    0.000000 )
       0.002965    0.001330   -0.000529   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000011   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.000579    0.002806    0.000606   (  0.000001    0.000002    0.000000 )
       0.002212   -0.001026    0.001012   (  0.000001    0.000002    0.000000 )
       0.002965    0.001330   -0.000529   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000014    0.000000    0.000000   (  0.000001    0.000000    0.000000 )
       0.000000    0.000011    0.000000   (  0.000000    0.000001    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 376 obs out of 1012 (total:1012,skipped:0) (37.15%)
    unit cell:
       6.7189(19)  7.676(3) 19.456(6)       
      89.42(3)    93.76(2)  90.26(3)  
      V = 1001.2(6) 
    unit cell:
       6.7(2)  7.7(3) 19.5(2)       
      90.0    93.7(3) 90.0    
      V = 1001(50) 
um TTT end at 3.674210 seconds
WD P/CAL INFO: C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_cracker.par written
 
Instrument model: dd: 663.67, x0: 387.85, y0: 193.88, beam: 0.01, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.CAP_shape' to 'C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\bup\exp_7303_Thu-Nov-07-04-51-45-2024.CAP_shape')
Writing tabbin file: "C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303"
BACKUP INFO: OLEX2 START: 14 files added to C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\struct\olex2_exp_7303_Thu-Nov-07-04-52-00-2024.zip archive
DELETE INFO: OLEX2 START:  (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\struct\olex2_exp_7303\*.*)
DELETE INFO: OLEX2 START:  (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\struct\olex2_exp_7303\olex2\*.*)
DELETE INFO: OLEX2 START:  (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\struct\olex2_exp_7303\olex2\originals\*.*)
DELETE INFO: OLEX2 START:  (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\struct\olex2_exp_7303\olex2\temp\*.*)
DELETE INFO: OLEX2 START:  (C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\struct\olex2_exp_7303\olex2\temp\*.*)
WD P/CAL INFO: C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303_cracker.par written
 
Instrument model: dd: 663.67, x0: 387.85, y0: 193.88, beam: 0.01, o0: 0.00, t0: 0.00, k0: 0.00
 
ABS INFO: Bup copy of face list ('C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\exp_7303.CAP_shape' to 'C:\Users\khai.truong\OneDrive - Rigaku Americas Holding\Desktop\Data\Delft\SAN14-2\MIL-53-75NH225CH3\exp_7303\bup\exp_7303_Thu-Nov-07-05-03-37-2024.CAP_shape')
CRYSALIS INFO: No changes in tabbin file! Automatic save skipped (pWriteKM4PeakTableAndPrintTABBIN)!
