Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.par

WINDOWS INFORMATION: (44.70a 64-bit (release 10-09-2024))
System version: WINDOWS 10, Build: 19045
Screen resolution:2560x1440 (Primary screen); Fonts: 96; Color: 32 bits; monitors: 2

HYPIX CAMERA INTERFACE
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"
   No constraint
   UB - matrix:
      -0.001461    0.001333    0.001055   (  0.000001    0.000002    0.000001 )
      -0.002180   -0.002529    0.000172   (  0.000001    0.000001    0.000001 )
       0.002803   -0.001256    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001461    0.001333    0.001055   (  0.000001    0.000002    0.000001 )
      -0.002180   -0.002529    0.000172   (  0.000001    0.000001    0.000001 )
       0.002803   -0.001256    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 360 obs out of 384 (total:384,skipped:0) (93.75%)
    unit cell:
       6.548(3)  8.040(3) 18.892(7)       
      89.66(3)  93.44(3)  90.23(3)  
      V = 992.8(7) 
    unit cell:
       6.5637(14)  8.016(4) 18.900(7)       
      90.0        93.22(2)  90.0      
      V = 992.8(7) 
Multi-core copying folder files started

================================== COPY FOLDER FILES SUMMARY ===================================
Source folder path: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\csdsearches_online_Rigaku
Target folder path: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\csdsearches_Rigaku
Files copied:
	-5 folder and subfolder(s) file(s)
=============================================================================================

Multi-core copying folder files finished
Shutterless mode turned OFF for pixel detector!!! Switching to ON.
MICROED/3DED INFO: no microED-frames-digest in experiment present!
iIsMicroEDDigestValidMk1MICROEDLIC (rpputils_pro.dll): digest missing, but license ok!
MICROED/3DED INFO: Trying to add digest for future use...
MICROED/3DED INFO: Digest generator ver3 with buffer
MICROEDUTIL_CAP: MicroED license key expires in 2841 days (Wed Jun 30 12:57:47 2032)!
MICROED/3DED INFO: Data set successfully validated for the use with microED-frames-digest (Thu Sep 19 12:57:47 2024)
MICROED/3DED INFO: microED-frames-digest is valid (license:1)!
MICROEDUTIL_CAP: MicroED license key expires in 2841 days (Wed Jun 30 12:57:47 2032)!
PROFFITIO INFO: Creating PROFFIT lock file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.proffitlock
DC PROFFIT INFO: Concurrent data reduction resumed offline

Process information (Thu Sep 19 12:57:49 2024)
ID: 19072; threads 37; handles 1190; mem 380276.00 (5357316.00)kB; time: 2s

MEMORY INFO: Memory PF:12947.0, Ph:7735.0, V:5231.0;  
MEMORY INFO: Process info - Handles: 1187, Memory: PF:372.6,peak PF: 401.6, WS: 299.2, peak WS: 328.9
MEMORY INFO: RED G:4.6,H:0.5 (#993),V:158.7 (#25)
MEMORY INFO: Tracker: RED 161.5 (#6)
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!
 
MEMORY INFO: Memory PF:12949.0, Ph:7735.0, V:5233.0;  
MEMORY INFO: Process info - Handles: 1187, Memory: PF:374.4,peak PF: 401.6, WS: 301.0, peak WS: 328.9
MEMORY INFO: RED G:4.6,H:0.5 (#993),V:160.5 (#26)
MEMORY INFO: Tracker: RED 163.3 (#7)
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!
 
DC PROFFIT - Profile-fitting data reduction algorithm (44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:26)
DC PROFFIT - Started at Thu Sep 19 12:57:49 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto
Data reduction with automatic settings
   UB - matrix:
      -0.001456    0.001334    0.001058   (  0.000000    0.000000    0.000000 )
      -0.002183   -0.002522    0.000172   (  0.000000    0.000000    0.000000 )
       0.002801   -0.001276    0.000787   (  0.000000    0.000000    0.000000 )
      6.55052 (    0.00000 )     8.03188 (    0.00000 )    18.90307 (    0.00000 )
     89.65552 (    0.00000 )    93.25609 (    0.00000 )    89.97529 (    0.00000 )
  V =       992.92
Selected cell (from UM rr/UM ttt/UM f):
41     6.5505     8.0319    18.9031    89.6555    93.2561    89.9753         mI
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 6.55052 8.03188 18.90307 89.65552 93.25609 89.97529
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_predictaccuracyvsframe.dat)
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DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_lattice.dat)
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DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\expinfo\exp_7299_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.errmod)
Per-frame model refinement: ON
Instrument model dd at start: 647.00 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
AutoChem attempted
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 Sep 19 12:57:49 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.001456    0.001334    0.001058   (  0.000000    0.000000    0.000000 )
      -0.002183   -0.002522    0.000172   (  0.000000    0.000000    0.000000 )
       0.002801   -0.001276    0.000787   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000015   -0.000000    0.000000   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5505    8.0319   18.9031         
      89.6555   93.2561   90.0      
      V = 992.9232   
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=451, end=500,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_451.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_451.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_451.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=501, end=550,
  - Adjusted required frames (end): #=50, start=455, end=504,
BACKGROUND INFO: Creating background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_455.img
BACKGROUND INFO: Creating background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_455.img
BACKGROUND INFO: Creating background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_455.rpb
PROFFITPEAK info: 1689 peaks in the peak location table
UB fit with 362 obs out of 391 (total:391,skipped:0) (92.58%)
   UB - matrix:
      -0.001462    0.001332    0.001055   (  0.000001    0.000002    0.000001 )
      -0.002180   -0.002528    0.000172   (  0.000001    0.000002    0.000001 )
       0.002803   -0.001257    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(3)  8.040(4) 18.897(8)       
      89.63(4)  93.43(4)  90.22(4)  
      V = 993.1(8) 
UB fit with 362 obs out of 391 (total:391,skipped:0) (92.58%)
   UB - matrix:
      -0.001462    0.001332    0.001055   (  0.000001    0.000002    0.000001 )
      -0.002180   -0.002528    0.000172   (  0.000001    0.000002    0.000001 )
       0.002803   -0.001257    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.548(3)  8.040(4) 18.897(8)       
      89.63(4)  93.43(4)  90.22(4)  
      V = 993.1(8) 
OTKP changes: 252 1 1 1 
OTKP changes: 252 1 1 1 
OTKP changes: 252 1 1 1 
OTKP changes: 252 1 1 1 
   No constraint
   UB - matrix:
      -0.001462    0.001335    0.001055   (  0.000001    0.000002    0.000001 )
      -0.002179   -0.002530    0.000172   (  0.000001    0.000001    0.000001 )
       0.002803   -0.001255    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001462    0.001335    0.001055   (  0.000001    0.000002    0.000001 )
      -0.002179   -0.002530    0.000172   (  0.000001    0.000001    0.000001 )
       0.002803   -0.001255    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 367 obs out of 391 (total:391,skipped:0) (93.86%)
    unit cell:
       6.549(3)  8.035(3) 18.892(8)       
      89.69(3)  93.43(3)  90.23(3)  
      V = 992.3(7) 
    unit cell:
       6.5618(13)  8.015(4) 18.897(7)       
      90.0        93.20(2)  90.0      
      V = 992.3(6) 
UB fit with 367 obs out of 391 (total:391,skipped:0) (93.86%)
   UB - matrix:
      -0.001462    0.001335    0.001055   (  0.000001    0.000002    0.000001 )
      -0.002179   -0.002530    0.000172   (  0.000001    0.000001    0.000001 )
       0.002803   -0.001255    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.549(3)  8.035(3) 18.892(8)       
      89.69(3)  93.43(3)  90.23(3)  
      V = 992.3(7) 
OTKP changes: 252 1 1 1 
OTKP changes: 252 1 1 1 
OTKP changes: 252 1 1 1 
OTKP changes: 251 1 1 1 
   No constraint
   UB - matrix:
      -0.001462    0.001335    0.001055   (  0.000001    0.000001    0.000001 )
      -0.002179   -0.002530    0.000172   (  0.000001    0.000001    0.000001 )
       0.002803   -0.001255    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001462    0.001335    0.001055   (  0.000001    0.000001    0.000001 )
      -0.002179   -0.002530    0.000172   (  0.000001    0.000001    0.000001 )
       0.002803   -0.001255    0.000793   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    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 391 (total:391,skipped:0) (93.35%)
    unit cell:
       6.549(3)  8.035(3) 18.892(8)       
      89.69(3)  93.43(3)  90.23(3)  
      V = 992.3(7) 
    unit cell:
       6.5618(13)  8.015(4) 18.897(7)       
      90.0        93.20(2)  90.0      
      V = 992.3(6) 
391 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_peakhunt_1"
Run 1 Omega scan: (-63.000 - 63.000,504 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 6058 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 365 obs out of 391 (total:391,skipped:0) (93.35%)
    unit cell:
       6.549(3)  8.035(3) 18.892(8)       
      89.69(3)  93.43(3)  90.23(3)  
      V = 992.3(7) 
    unit cell:
       6.5618(13)  8.015(4) 18.897(7)       
      90.0        93.20(2)  90.0      
      V = 992.3(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 365 obs out of 391 (total:391,skipped:0) (93.35%)
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 (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\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=504, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=451, end=500,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_451.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_451.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_451.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=501, end=550,
  - Adjusted required frames (end): #=50, start=455, end=504,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_455.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_455.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_455.rpb
88 of 577 peaks identified as outliers and rejected
489 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
489 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1.tabbin file
489 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.41- 2.96  |        49    |    0.039 ( 0.009)   |    0.038 ( 0.009)   |    1.076 ( 0.311)   |
  2.96- 2.18  |        49    |    0.037 ( 0.004)   |    0.039 ( 0.011)   |    0.969 ( 0.276)   |
  2.18- 1.91  |        49    |    0.037 ( 0.005)   |    0.037 ( 0.008)   |    0.870 ( 0.243)   |
  1.91- 1.64  |        49    |    0.037 ( 0.005)   |    0.037 ( 0.007)   |    0.880 ( 0.306)   |
  1.64- 1.46  |        49    |    0.037 ( 0.007)   |    0.036 ( 0.006)   |    0.850 ( 0.319)   |
  1.46- 1.29  |        49    |    0.039 ( 0.008)   |    0.037 ( 0.005)   |    0.770 ( 0.308)   |
  1.29- 1.17  |        49    |    0.040 ( 0.012)   |    0.035 ( 0.006)   |    0.730 ( 0.303)   |
  1.17- 1.04  |        49    |    0.039 ( 0.006)   |    0.036 ( 0.008)   |    0.754 ( 0.278)   |
  1.04- 0.91  |        49    |    0.043 ( 0.013)   |    0.035 ( 0.009)   |    0.670 ( 0.306)   |
  0.91- 0.80  |        48    |    0.040 ( 0.016)   |    0.036 ( 0.015)   |    0.685 ( 0.340)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.41- 0.80  |       489    |    0.039 ( 0.010)   |    0.037 ( 0.009)   |    0.825 ( 0.324)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
UB fit with 481 obs out of 489 (total:489,skipped:0) (98.36%)
   UB - matrix:
      -0.001463    0.001335    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002177   -0.002528    0.000172   (  0.000001    0.000001    0.000000 )
       0.002803   -0.001253    0.000794   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -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)  8.041(2) 18.896(6)       
      89.69(2)    93.46(2)  90.21(2)  
      V = 993.3(5) 
OTKP changes: 482 1 1 1 
OTKP changes: 482 1 1 1 
OTKP changes: 482 1 1 1 
OTKP changes: 482 1 1 1 
   No constraint
   UB - matrix:
      -0.001463    0.001336    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002177   -0.002528    0.000172   (  0.000001    0.000001    0.000000 )
       0.002803   -0.001252    0.000794   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001463    0.001336    0.001054   (  0.000001    0.000001    0.000000 )
      -0.002177   -0.002528    0.000172   (  0.000001    0.000001    0.000000 )
       0.002803   -0.001252    0.000794   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 482 obs out of 489 (total:489,skipped:0) (98.57%)
    unit cell:
       6.5500(18)  8.041(2) 18.894(5)       
      89.71(2)    93.46(2)  90.20(2)  
      V = 993.2(5) 
    unit cell:
       6.5639(13)  8.019(4) 18.899(6)       
      90.0        93.20(2)  90.0      
      V = 993.2(6) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-63.000 - 63.000,504 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 6065 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 482 obs out of 489 (total:489,skipped:0) (98.57%)
    unit cell:
       6.5500(18)  8.041(2) 18.894(5)       
      89.71(2)    93.46(2)  90.20(2)  
      V = 993.2(5) 
    unit cell:
       6.5639(13)  8.019(4) 18.899(6)       
      90.0        93.20(2)  90.0      
      V = 993.2(6) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 482 obs out of 489 (total:489,skipped:0) (98.57%)
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 (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\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=504, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=451, end=500,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_451.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_451.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_451.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=501, end=550,
  - Adjusted required frames (end): #=50, start=455, end=504,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_455.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_455.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_455.rpb
86 of 585 peaks identified as outliers and rejected
499 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
499 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1.tabbin file
499 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.37- 2.78  |        50    |    0.038 ( 0.009)   |    0.038 ( 0.009)   |    1.048 ( 0.287)   |
  2.76- 2.17  |        50    |    0.037 ( 0.005)   |    0.038 ( 0.010)   |    0.917 ( 0.246)   |
  2.17- 1.90  |        50    |    0.037 ( 0.005)   |    0.038 ( 0.009)   |    0.886 ( 0.254)   |
  1.90- 1.63  |        50    |    0.037 ( 0.005)   |    0.036 ( 0.006)   |    0.869 ( 0.308)   |
  1.63- 1.46  |        50    |    0.037 ( 0.006)   |    0.036 ( 0.006)   |    0.827 ( 0.301)   |
  1.45- 1.29  |        50    |    0.039 ( 0.009)   |    0.037 ( 0.006)   |    0.767 ( 0.283)   |
  1.29- 1.17  |        50    |    0.040 ( 0.012)   |    0.037 ( 0.007)   |    0.752 ( 0.331)   |
  1.16- 1.03  |        50    |    0.040 ( 0.007)   |    0.038 ( 0.012)   |    0.732 ( 0.298)   |
  1.02- 0.91  |        50    |    0.045 ( 0.014)   |    0.037 ( 0.013)   |    0.741 ( 0.306)   |
  0.91- 0.80  |        49    |    0.041 ( 0.017)   |    0.037 ( 0.014)   |    0.665 ( 0.356)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.37- 0.80  |       499    |    0.039 ( 0.010)   |    0.037 ( 0.010)   |    0.821 ( 0.317)   |

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- 0.5  |        50    |    0.038 ( 0.009)   |    0.038 ( 0.009)   |    1.051 ( 0.287)   |
  0.5- 0.7  |        50    |    0.037 ( 0.005)   |    0.038 ( 0.010)   |    0.906 ( 0.249)   |
  0.7- 0.8  |        50    |    0.037 ( 0.005)   |    0.038 ( 0.009)   |    0.877 ( 0.233)   |
  0.8- 0.9  |        50    |    0.037 ( 0.005)   |    0.036 ( 0.006)   |    0.885 ( 0.321)   |
  0.9- 1.0  |        50    |    0.037 ( 0.006)   |    0.036 ( 0.006)   |    0.824 ( 0.301)   |
  1.0- 1.1  |        50    |    0.039 ( 0.009)   |    0.037 ( 0.006)   |    0.771 ( 0.285)   |
  1.1- 1.2  |        50    |    0.040 ( 0.012)   |    0.037 ( 0.007)   |    0.749 ( 0.328)   |
  1.2- 1.4  |        50    |    0.040 ( 0.007)   |    0.038 ( 0.013)   |    0.735 ( 0.301)   |
  1.4- 1.6  |        50    |    0.044 ( 0.014)   |    0.037 ( 0.013)   |    0.733 ( 0.312)   |
  1.6- 1.8  |        49    |    0.041 ( 0.017)   |    0.037 ( 0.015)   |    0.673 ( 0.353)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.8  |       499    |    0.039 ( 0.010)   |    0.037 ( 0.010)   |    0.821 ( 0.317)   |

Fitted profile normalization line parameters
 e1 dimension: a=0.1077 b=0.89
 e2 dimension: a=-0.0124 b=1.01
 e3 dimension: a=-0.3128 b=1.32

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:       132 lp-corr:         2
Maximum peak integral for reflections I/sig<=    100 - raw:     10828 lp-corr:        64
Maximum peak integral for reflections I/sig<=  10000 - raw:     16053 lp-corr:        65
PROFFITPEAK - Finished at Thu Sep 19 12:57:53 2024
PROFFITMAIN - Started at Thu Sep 19 12:57:53 2024
OTKP changes: 476 1 1 1 
   No constraint
   UB - matrix:
      -0.001468    0.001343    0.001055   (  0.000000    0.000001    0.000000 )
      -0.002200   -0.002519    0.000166   (  0.000001    0.000001    0.000000 )
       0.002777   -0.001280    0.000797   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001468    0.001343    0.001055   (  0.000000    0.000001    0.000000 )
      -0.002200   -0.002519    0.000166   (  0.000001    0.000001    0.000000 )
       0.002777   -0.001280    0.000797   (  0.000001    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 497 obs out of 499 (total:499,skipped:0) (99.60%)
    unit cell:
       6.5573(15)  8.0236(19) 18.870(3)        
      89.694(17)  93.380(17)  90.085(19) 
      V = 991.0(4) 
    unit cell:
       6.5613(16)  8.012(4) 18.882(7)       
      90.0        93.21(2)  90.0      
      V = 991.0(7) 

*** 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 (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\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: (-63.000 - 63.000,504 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
HKL list info: 6210 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 497 obs out of 499 (total:499,skipped:0) (99.60%)
    unit cell:
       6.5573(15)  8.0236(19) 18.870(3)        
      89.694(17)  93.380(17)  90.085(19) 
      V = 991.0(4) 
    unit cell:
       6.5613(16)  8.012(4) 18.882(7)       
      90.0        93.21(2)  90.0      
      V = 991.0(7) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 497 obs out of 499 (total:499,skipped:0) (99.60%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   No constraint
   UB - matrix:
       0.003834    0.000004    0.000078   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003128   -0.000007   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001330   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003834    0.000004    0.000078   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003128   -0.000007   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001330   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 497 obs out of 499 (total:499,skipped:0) (99.60%)
    unit cell:
       6.5573(12)  8.023(2)  18.870(3)       
      89.693(18)  93.378(16) 90.08(2)  
      V = 991.0(4) 
    unit cell:
       6.5614(16)  8.012(4) 18.881(7)       
      90.0        93.21(2)  90.0      
      V = 991.0(7) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
Background parameters (old style):       50       50 SHORT follow:0
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=504, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=401, end=450,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_401.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_401.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=451, end=500,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_451.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_451.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_451.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=504, width=0.250
  - Required frames: #=50, start=501, end=550,
  - Adjusted required frames (end): #=50, start=455, end=504,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_455.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_backsig_1_455.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_back_1_455.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 77 reflections under beam stop or inside a detector rejection region
 130 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   No constraint
   UB - matrix:
       0.003834    0.000004    0.000078   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003128   -0.000007   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001330   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
       0.003834    0.000004    0.000078   (  0.000001    0.000001    0.000000 )
      -0.000000    0.003128   -0.000007   (  0.000001    0.000001    0.000000 )
       0.000000    0.000000    0.001330   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
UB fit with 497 obs out of 499 (total:499,skipped:0) (99.60%)
    unit cell:
       6.5573(12)  8.023(2)  18.870(3)       
      89.693(18)  93.378(16) 90.08(2)  
      V = 991.0(4) 
    unit cell:
       6.5614(16)  8.012(4) 18.881(7)       
      90.0        93.21(2)  90.0      
      V = 991.0(7) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_proffitpeak"
Discarded reflections of currently worked up meta piece:
 77 reflections under beam stop or inside a detector rejection region
 130 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\tmp\exp_7299_1.rrpprof
5501 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 12:57:57 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Lattice type: P-lattice 
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: (-63.000 - 63.000,504 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
94 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-176.0000 max=18533.0000
PROFFIT INFO: signal sum lp corr: min=-0.6084 max=68.0844
PROFFIT INFO: background sum: min=3.0000 max=3185.0000
PROFFIT INFO: background sum sig2: min=47.0000 max=3277.0000
PROFFIT INFO: num of signal pixels: min=47 max=340
PROFFIT INFO: Inet: min=-436.9197 max=68084.4062
PROFFIT INFO: sig(Inet): min=6.7476 max=726.0960
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=127.82
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     1836    3272    4049    4384    4552    4918    5130    5310    5384    5403    5403
Percent     34.0    60.6    74.9    81.1    84.2    91.0    94.9    98.3    99.6   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5501    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         5501    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     68084-      1296           540          7033.37          21.46     100.00
      1288-       382           540           713.03           4.71      82.78
       381-       189           540           264.37           2.05       5.19
       188-       107           540           144.52           1.25       0.56
       107-        58           540            80.62           0.79       0.00
        58-        24           540            38.90           0.42       0.19
        24-       -21           540             4.69           0.05       0.00
       -21-       -45           540           -29.86          -0.36       0.00
       -45-       -82           540           -62.46          -0.74       0.00
       -83-      -437           543          -130.77          -1.32       0.00
------------------------------------------------------------------------------------
     68084-      -437          5403           805.12           2.83      18.86
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      8.01-      1.76           540          4389.95          12.67       42.59
      1.76-      1.39           540          1110.50           4.43       31.85
      1.39-      1.22           540           711.44           2.75       25.19
      1.22-      1.10           540           683.31           2.62       22.59
      1.10-      1.02           540           441.66           1.73       17.96
      1.02-      0.96           540           234.21           1.22       14.44
      0.96-      0.91           540           138.57           0.76       10.19
      0.91-      0.87           540           168.92           1.02       12.41
      0.87-      0.83           540            88.54           0.54        4.81
      0.83-      0.80           543            88.10           0.52        6.63
------------------------------------------------------------------------------------
      8.01-      0.80          5403           805.12           2.83       18.86
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscale.dat
Started at Thu Sep 19 12:57:57 2024
Sorting 5403 observations
196 unique observations with >     7.00 F2/sig(F2)
5403 observations in 1 runs
Run #  start #  end #  total #
    1       1     502     502
Total number of frames 502
Maximum number of 196 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
5403 observations in 1 runs
Run #  start #  end #  total #
    1       0     167     168
Total number of frames 168
550 observations >     7.00 F2/sig(F2)
550 observations in 1 runs
Run #  start #  end #  total #
    1       0     167     168
Total number of frames 168
Frame #97 of 168 skipped from refinement
Frame #120 of 168 skipped from refinement
Frame #124 of 168 skipped from refinement
Frame #126 of 168 skipped from refinement
Frame #149 of 168 skipped from refinement
Frame #150 of 168 skipped from refinement
Frame #151 of 168 skipped from refinement
7 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 550 removed 46 = 504, unique = 190)
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)
 
504 observations in 1 runs
Run #  start #  end #  total #
    1       0     167     168
Total number of frames 168
Frame #2 of 168 skipped from refinement
Frame #95 of 168 skipped from refinement
Frame #97 of 168 skipped from refinement
Frame #120 of 168 skipped from refinement
Frame #124 of 168 skipped from refinement
Frame #126 of 168 skipped from refinement
Frame #143 of 168 skipped from refinement
Frame #148 of 168 skipped from refinement
Frame #149 of 168 skipped from refinement
Frame #150 of 168 skipped from refinement
Frame #151 of 168 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
190 unique data precomputed (should be 190)
190 unique data with 504 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 504 removed 0 = 504, unique = 190)
190 unique data precomputed (should be 190)
190 unique data with 504 observations
RMS deviation of equivalent data = 0.14420
Rint = 0.10267
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.10267,  wR=   0.16261
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.10249,  wR=   0.16099,  Acormin=0.657,  Acormax=0.778, Acor_av=0.732
 F test:    Probability=0.000, F=     0.988
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.10216,  wR=   0.15956,  Acormin=0.641,  Acormax=0.819, Acor_av=0.736
 F test:    Probability=0.000, F=     0.984
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.09979,  wR=   0.15496,  Acormin=0.605,  Acormax=1.123, Acor_av=0.749
 F test:    Probability=0.539, F=     1.011
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.09902,  wR=   0.15199,  Acormin=0.520,  Acormax=1.232, Acor_av=0.763
 F test:    Probability=0.558, F=     1.017
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.09726,  wR=   0.15022,  Acormin=0.533,  Acormax=1.246, Acor_av=0.767
 F test:    Probability=0.598, F=     1.029
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.010
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.010
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008

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:    0.20387
There are 157 active scales (one needs to be fixed)
Refinement control: frame scale #145 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 161 pars with 13041 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.14420
Using Levenberg-Marquardt:    0.00010
New wR=   0.12542
There are 8 clusters with unrefined scales (size 1-4)
Rint for refined data:    0.10267 with corrections    0.09486
Rint for all data:        0.20387 with corrections    0.19998
0 observations identified as outliers and rejected
Cycle 2
wR=   0.12542
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.12477
There are 8 clusters with unrefined scales (size 1-4)
Rint for refined data:    0.10267 with corrections    0.09559
Rint for all data:        0.20387 with corrections    0.20084
0 observations identified as outliers and rejected
Cycle 3
wR=   0.12477
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.12467
There are 8 clusters with unrefined scales (size 1-4)
Rint for refined data:    0.10267 with corrections    0.09549
Rint for all data:        0.20387 with corrections    0.20071
Final wR=   0.12467
Final frame scales: Min=  0.8135 Max=  1.3838
Final absorption correction factors: Amin=  0.8962 Amax=  1.0936
PROFFIT INFO: Inet (after scale3 abspack): min=-453.2775 max=73424.5078
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=7.2589 max=744.8986

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

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/503
5403 reflections read from tmp file
125 reflections are rejected (57 as outliers, 68 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0   1058    130    693

Initial Chi^2=   1.95529
Cycle 1, Chi^2=   0.94091
Current error model SIG(F2)^2 =   1.89*(I_RAW + I_BACK)+(0.16414*<F2>)^2
Cycle 2, Chi^2=   0.99167
Current error model SIG(F2)^2 =   1.73*(I_RAW + I_BACK)+(0.17901*<F2>)^2
Cycle 3, Chi^2=   0.99445
Current error model SIG(F2)^2 =   1.67*(I_RAW + I_BACK)+(0.19430*<F2>)^2
Cycle 4, Chi^2=   0.99538
Current error model SIG(F2)^2 =   1.63*(I_RAW + I_BACK)+(0.20720*<F2>)^2
Cycle 5, Chi^2=   0.99591
Current error model SIG(F2)^2 =   1.60*(I_RAW + I_BACK)+(0.21834*<F2>)^2
Cycle 6, Chi^2=   0.99628
Current error model SIG(F2)^2 =   1.57*(I_RAW + I_BACK)+(0.22821*<F2>)^2
Cycle 7, Chi^2=   0.99654
Current error model SIG(F2)^2 =   1.55*(I_RAW + I_BACK)+(0.23712*<F2>)^2
Cycle 8, Chi^2=   0.99673
Current error model SIG(F2)^2 =   1.52*(I_RAW + I_BACK)+(0.24530*<F2>)^2
Cycle 9, Chi^2=   0.99688
Current error model SIG(F2)^2 =   1.50*(I_RAW + I_BACK)+(0.25290*<F2>)^2
Cycle 10, Chi^2=   0.99699
Current error model SIG(F2)^2 =   1.48*(I_RAW + I_BACK)+(0.26004*<F2>)^2
Final Chi^2=   0.99699
Final error model SIG(F2)^2 =   1.48*(I_RAW + I_BACK)+(0.26004*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     73425-      1237           540          6939.34           4.15      93.33
      1230-       374           540           690.33           2.78      35.19
       374-       188           540           261.62           1.55       0.93
       187-       106           540           142.14           1.00       0.19
       106-        58           540            80.50           0.63       0.00
        58-        24           540            38.78           0.33       0.00
        24-       -21           540             4.62           0.04       0.00
       -21-       -45           540           -30.21          -0.26       0.00
       -45-       -83           540           -62.38          -0.48       0.00
       -83-      -453           543          -130.79          -0.80       0.00
------------------------------------------------------------------------------------
     73425-      -453          5403           792.88           0.89      12.96
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      8.01-      1.76           540          4446.04           1.63       36.30
      1.76-      1.39           540          1099.58           1.44       24.44
      1.39-      1.22           540           676.10           1.12       17.41
      1.22-      1.10           540           635.00           1.08       15.19
      1.10-      1.02           540           398.73           0.85       10.74
      1.02-      0.96           540           219.73           0.74        8.33
      0.96-      0.91           540           134.05           0.52        5.56
      0.91-      0.87           540           157.33           0.68        7.41
      0.87-      0.83           540            86.04           0.45        2.22
      0.83-      0.80           543            80.19           0.43        2.03
------------------------------------------------------------------------------------
      8.01-      0.80          5403           792.88           0.89       12.96
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      8.01-      1.76           540          4446.04           1.63       36.30
      8.01-      1.39          1080          2772.81           1.53       30.37
      8.01-      1.22          1620          2073.91           1.40       26.05
      8.01-      1.10          2160          1714.18           1.32       23.33
      8.01-      1.02          2700          1451.09           1.22       20.81
      8.01-      0.96          3240          1245.86           1.14       18.73
      8.01-      0.91          3780          1087.03           1.05       16.85
      8.01-      0.87          4320           970.82           1.01       15.67
      8.01-      0.83          4860           872.51           0.95       14.18
      8.01-      0.80          5403           792.88           0.89       12.96
------------------------------------------------------------------------------------
      8.01-      0.80          5403           792.88           0.89       12.96
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:73424.508,used system gain:1.0)!

Without outlier rejection...
Rint      0.206; Rsigma      0.376:  data 5403  -> merged 1954
With outlier rejection (microED)...
Rint      0.184; Rsigma      0.377:  data 5369  -> merged 1954
Rejected total: 34, method 'ADD' 17, method 'SUB' 17

Completeness
direct cell (a, b, c) = (6.561, 8.012, 18.881), (alpha, beta, gamma) = (90.000, 93.211, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800068, 8.011940


completeness table (Laue group: P2/m (b-unique), Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  18.87 -    1.79      188      217     2.73    86.64      513
   1.79 -    1.40      193      217     2.78    88.94      536
   1.40 -    1.22      195      217     2.81    89.86      548
   1.22 -    1.10      194      217     2.81    89.40      546
   1.10 -    1.01      198      217     2.85    91.24      564
   1.01 -    0.95      195      217     2.79    89.86      544
   0.95 -    0.91      199      217     2.76    91.71      550
   0.91 -    0.87      198      217     2.84    91.24      563
   0.87 -    0.83      195      217     2.62    89.86      510
   0.83 -    0.80      199      226     2.49    88.05      495
 ---------------------------------------------------------------
  18.87 -    0.80     1954     2179     2.75    89.67     5369
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:57:58 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:16


Original cell in Angstroms and degrees: 

   6.557277   8.023223  18.870011  89.6935  93.3780  90.0829 

    5369 Reflections read from file exp_7299_auto.hkl

     533 Reflections used for space-group determination (up to diffraction limit of 1.76A); mean (I/sigma) =   12.75


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


N (total) =           0    264    273    277    271    407    354    358    533


N (int>3sigma) =      0    104    122    110      0    168    145    159    224


Mean intensity =    0.0   43.6   48.1   42.1   -0.1   44.6   39.6   47.1   44.3


Mean int/sigma =    0.0   12.0   14.0   11.9   -0.1   12.6   12.1   13.4   12.7

Lattice type: I chosen          Volume:       991.02

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

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:       6.557    8.023   10.576   67.98   75.05   89.92 

Niggli form:     a.a =    42.998      b.b =    64.372      c.c =   111.849
                 b.c =    31.819      a.c =    17.892      a.b =     0.076 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.375    MONOCLINIC I-lattice R(int) = 0.106 [   338] Vol =    991.0
Cell:    6.557   8.023  18.870   89.69   93.38   90.08    Volume:       991.02
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) = 0.074 [   128] Vol =    495.5
Cell:    6.557   8.023  10.576   67.98   75.05   89.92    Volume:       495.51
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    264    273    277    271    407    354    358    533


N (int>3sigma) =      0    104    122    110      0    168    145    159    224


Mean intensity =    0.0   43.6   48.1   42.1   -0.1   44.6   39.6   47.1   44.3


Mean int/sigma =    0.0   12.0   14.0   11.9   -0.1   12.6   12.1   13.4   12.7


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 0.972 [expected .968 centrosym and .736 non-centrosym]

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


 N        26    20    10
 N I>3s   26     2    10
 <I>   196.7   1.8 190.0
 <I/s>  49.1   1.6  43.1


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

            Ia (be=93)     9     A     N     ?     Y     Y     2374     341    0.118       71        6.557 8.023 18.870  89.69 93.38 90.08
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.118       71        20.339 8.023 6.557  90.08 112.15 89.69
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.118       71        18.870 8.023 20.339  89.69 161.23 90.31
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.097      155        6.557 8.023 18.870  89.69 93.38 90.08
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.097      155        20.339 8.023 6.557  90.08 112.15 89.69
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.098      165        18.870 8.023 20.339  89.69 161.23 90.31

 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_7299_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.557277   8.023223  18.870011  89.6935  93.3780  90.0829
ZERR   14.00   0.001205   0.002295   0.003166   0.0180   0.0161   0.0197
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
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: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5614 8.0119 18.8813 90.0000 93.2106 90.0000
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 5403,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 502
Resolution range: ( 8.023 - 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 D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_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: P2/m (b-unique)	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     70958-     1140      555      539       199       2.7        6882.32       3.94    0.100    0.077    0.127
      1140-      354      518      511       195       2.6         654.01       2.58    0.370    0.292    0.502
       354-      160      540      533       195       2.7         230.86       1.30    0.597    0.443    0.790
       160-       96      532      531       195       2.7         121.54       0.80    0.653    0.484    0.899
        96-       59      573      573       195       2.9          74.75       0.50    0.837    0.589    1.422
        59-       32      542      541       195       2.8          45.49       0.33    0.893    0.636    1.856
        32-        6      567      567       195       2.9          18.87       0.15    0.956    0.674    4.256
         6-      -18      541      540       195       2.8          -7.42      -0.03    0.982    0.720    0.000
       -18-      -48      530      529       195       2.7         -32.59      -0.22    0.824    0.585    0.000
       -48-     -162      505      505       195       2.6         -76.45      -0.50    0.603    0.453    0.000
-----------------------------------------------------------------------------------------------------------------
     70958-     -162     5403     5369      1954       2.7         791.51       0.88    0.184    0.139    0.242
 

Statistics vs resolution - point group symmetry: P2/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 
--------------------------------------------------------------------------------------------------------------------------
  8.01- 1.79      517      513      188                2.7        4652.66      1.67     0.098    0.073    0.122    0.983
  1.79- 1.40      547      536      193                2.8        1089.53      1.39     0.166    0.122    0.226    0.972
  1.40- 1.22      551      548      195                2.8         668.09      1.11     0.247    0.185    0.332    0.937
  1.22- 1.10      548      546      194                2.8         625.13      1.06     0.249    0.191    0.313    0.966
  1.10- 1.01      567      564      198                2.8         404.38      0.84     0.295    0.225    0.391    0.940
  1.01- 0.95      547      544      195                2.8         202.10      0.70     0.437    0.339    0.605    0.896
  0.95- 0.91      552      550      199                2.8         133.69      0.54     0.467    0.348    0.783    0.825
  0.91- 0.87      566      563      198                2.8         132.44      0.61     0.491    0.351    0.799    0.788
  0.87- 0.83      512      510      195                2.6          84.86      0.44     0.587    0.450    1.086    0.616
  0.83- 0.80      496      495      199                2.5          84.89      0.45     0.589    0.469    1.109    0.637
--------------------------------------------------------------------------------------------------------------------------
  8.01- 0.80     5403     5369     1954                2.7         791.51      0.88     0.184    0.139    0.242    0.981
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P2/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 
--------------------------------------------------------------------------------------------------------------------------
  8.01- 1.79      513      217      188    86.6        2.7        4652.66      2.89     0.098    0.073    0.122    0.983
  1.79- 1.40      536      217      193    88.9        2.8        1089.53      2.39     0.166    0.122    0.226    0.972
  1.40- 1.22      548      217      195    89.9        2.8         668.09      1.99     0.247    0.185    0.332    0.937
  1.22- 1.10      546      217      194    89.4        2.8         625.13      1.85     0.249    0.191    0.313    0.966
  1.10- 1.01      564      217      198    91.2        2.8         404.38      1.45     0.295    0.225    0.391    0.940
  1.01- 0.95      544      217      195    89.9        2.8         202.10      1.19     0.437    0.339    0.605    0.896
  0.95- 0.91      550      217      199    91.7        2.8         133.69      0.96     0.467    0.348    0.783    0.825
  0.91- 0.87      563      217      198    91.2        2.8         132.44      1.09     0.491    0.351    0.799    0.788
  0.87- 0.83      510      217      195    89.9        2.6          84.86      0.78     0.587    0.450    1.086    0.616
  0.83- 0.80      495      226      199    88.1        2.5          84.89      0.75     0.589    0.469    1.109    0.637
--------------------------------------------------------------------------------------------------------------------------
  8.01- 0.80     5369     2179     1954    89.7        2.7         791.51      1.53     0.184    0.139    0.242    0.981
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_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:
      -0.001468    0.001343    0.001055   (  0.000001    0.000001    0.000000 )
      -0.002199   -0.002519    0.000166   (  0.000001    0.000001    0.000000 )
       0.002777   -0.001280    0.000797   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010   -0.000000   (  0.000000    0.000000    0.000000 )
       0.000000   -0.000000    0.000002   (  0.000000    0.000000    0.000000 )
   Constraint
   UB - matrix:
      -0.001468    0.001343    0.001055   (  0.000001    0.000001    0.000000 )
      -0.002199   -0.002519    0.000166   (  0.000001    0.000001    0.000000 )
       0.002777   -0.001280    0.000797   (  0.000000    0.000001    0.000000 )
   M - matrix:
       0.000015    0.000000    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000010    0.000000   (  0.000000    0.000000    0.000000 )
       0.000000    0.000000    0.000002   (  0.000000    0.000000    0.000000 )
    unit cell:
       6.5570(12)  8.022(2)  18.868(3)        
      89.691(18)  93.379(15) 90.084(19) 
      V = 990.8(4) 
    unit cell:
       6.5611(15)  8.011(4) 18.881(7)       
      90.0        93.23(2)  90.0      
      V = 990.8(7) 
Laue class: 2/m (b-unique) - Friedel mate is equivalent
Point group: 2/m (b-unique)
Lattice type: I-lattice (extinction condition applied)

***************************************************************************************
PROFFIT START OF CYCLE 2 - NEW SETTINGS DETECTED AFTER PREVIOUS GRAL RUN:
Formula 'Z' number changed from 1.00 to 14.00
***************************************************************************************

Run 1 Omega scan: (-63.000 - 63.000,504 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
24 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-176.0000 max=18533.0000
PROFFIT INFO: signal sum lp corr: min=-0.6084 max=68.0844
PROFFIT INFO: background sum: min=3.0000 max=3185.0000
PROFFIT INFO: background sum sig2: min=47.0000 max=3277.0000
PROFFIT INFO: num of signal pixels: min=47 max=340
PROFFIT INFO: Inet: min=-276.2409 max=68084.4062
PROFFIT INFO: sig(Inet): min=6.7476 max=726.0960
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=127.82
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2362    4319    5500    6099    6430    7162    7586    7946    8094    8132    8132
Percent     29.0    53.1    67.6    75.0    79.1    88.1    93.3    97.7    99.5   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         5501    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         5501    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     68084-      3599           272         11940.28          32.33     100.00
      3583-      1282           272          2041.92          10.37     100.00
      1281-       638           272           913.97           5.63      99.63
       636-       363           272           488.18           3.72      65.81
       363-       213           272           279.53           2.20       5.88
       213-       121           272           168.57           1.46       0.74
       121-        57           272            87.18           0.87       0.37
        57-        17           272            33.70           0.38       0.37
        17-       -40           272           -20.67          -0.25       0.00
       -40-      -276           281           -85.82          -0.96       0.00
------------------------------------------------------------------------------------
     68084-      -276          2729          1579.18           5.55      37.16
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.74           272          8733.18          25.34       85.29
      1.72-      1.39           272          2190.82           8.76       61.76
      1.39-      1.21           272          1398.66           5.44       49.63
      1.21-      1.10           272          1326.85           5.02       44.49
      1.10-      1.02           272           844.29           3.26       35.66
      1.02-      0.96           272           450.10           2.39       28.68
      0.96-      0.91           272           296.62           1.68       21.32
      0.91-      0.87           272           290.11           1.86       23.53
      0.87-      0.84           272           144.39           0.92        8.09
      0.84-      0.80           281           163.56           1.02       13.88
------------------------------------------------------------------------------------
      7.37-      0.80          2729          1579.18           5.55       37.16
 
SCALE3 ABSPACK - A Rigaku Oxford Diffraction program (1.0.11,gui:1.0.7)
(C) 2005-2024 Rigaku Oxford Diffraction
Output file (*.dat):D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\plots_red\exp_7299_auto_absscale.dat
Started at Thu Sep 19 12:57:59 2024
Sorting 2729 observations
197 unique observations with >     7.00 F2/sig(F2)
2729 observations in 1 runs
Run #  start #  end #  total #
    1       1     502     502
Total number of frames 502
Maximum number of 197 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
2729 observations in 1 runs
Run #  start #  end #  total #
    1       0     167     168
Total number of frames 168
550 observations >     7.00 F2/sig(F2)
550 observations in 1 runs
Run #  start #  end #  total #
    1       0     167     168
Total number of frames 168
Frame #97 of 168 skipped from refinement
Frame #120 of 168 skipped from refinement
Frame #124 of 168 skipped from refinement
Frame #126 of 168 skipped from refinement
Frame #149 of 168 skipped from refinement
Frame #150 of 168 skipped from refinement
Frame #151 of 168 skipped from refinement
7 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 550 removed 46 = 504, unique = 190)
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)
 
504 observations in 1 runs
Run #  start #  end #  total #
    1       0     167     168
Total number of frames 168
Frame #2 of 168 skipped from refinement
Frame #95 of 168 skipped from refinement
Frame #97 of 168 skipped from refinement
Frame #120 of 168 skipped from refinement
Frame #124 of 168 skipped from refinement
Frame #126 of 168 skipped from refinement
Frame #143 of 168 skipped from refinement
Frame #148 of 168 skipped from refinement
Frame #149 of 168 skipped from refinement
Frame #150 of 168 skipped from refinement
Frame #151 of 168 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
190 unique data precomputed (should be 190)
190 unique data with 504 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.7 (Out of 504 removed 0 = 504, unique = 190)
190 unique data precomputed (should be 190)
190 unique data with 504 observations
RMS deviation of equivalent data = 0.14420
Rint = 0.10267
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.10267,  wR=   0.16261
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.10249,  wR=   0.16099,  Acormin=0.657,  Acormax=0.779, Acor_av=0.732
 F test:    Probability=0.000, F=     0.988
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.10215,  wR=   0.15954,  Acormin=0.640,  Acormax=0.819, Acor_av=0.736
 F test:    Probability=0.000, F=     0.985
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.09976,  wR=   0.15491,  Acormin=0.604,  Acormax=1.120, Acor_av=0.749
 F test:    Probability=0.542, F=     1.012
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.09915,  wR=   0.15201,  Acormin=0.522,  Acormax=1.228, Acor_av=0.763
 F test:    Probability=0.549, F=     1.014
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.09727,  wR=   0.15010,  Acormin=0.532,  Acormax=1.248, Acor_av=0.767
 F test:    Probability=0.598, F=     1.029
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.010
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.010
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.009
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008

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:    0.17286
There are 157 active scales (one needs to be fixed)
Refinement control: frame scale #145 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 161 pars with 13041 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.14420
Using Levenberg-Marquardt:    0.00010
New wR=   0.12626
There are 8 clusters with unrefined scales (size 1-4)
Rint for refined data:    0.10267 with corrections    0.09235
Rint for all data:        0.17286 with corrections    0.16570
0 observations identified as outliers and rejected
Cycle 2
wR=   0.12626
Using Levenberg-Marquardt:    0.00001
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00010
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.12544
There are 8 clusters with unrefined scales (size 1-4)
Rint for refined data:    0.10267 with corrections    0.09283
Rint for all data:        0.17286 with corrections    0.16635
0 observations identified as outliers and rejected
Cycle 3
wR=   0.12544
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.12536
There are 8 clusters with unrefined scales (size 1-4)
Rint for refined data:    0.10267 with corrections    0.09264
Rint for all data:        0.17286 with corrections    0.16618
Final wR=   0.12536
Final frame scales: Min=  0.8603 Max=  1.3445
Final absorption correction factors: Amin=  0.8688 Amax=  1.1738
PROFFIT INFO: Inet (after scale3 abspack): min=-326.8701 max=76370.4844
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=7.2718 max=786.0975

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

Input file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/503
2729 reflections read from tmp file
84 reflections are rejected (56 as outliers, 28 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    536     59    349

Initial Chi^2=   2.97781
Cycle 1, Chi^2=   0.94754
Current error model SIG(F2)^2 =   3.20*(I_RAW + I_BACK)+(0.13551*<F2>)^2
Cycle 2, Chi^2=   1.00086
Current error model SIG(F2)^2 =   3.12*(I_RAW + I_BACK)+(0.11932*<F2>)^2
Cycle 3, Chi^2=   1.00098
Current error model SIG(F2)^2 =   3.16*(I_RAW + I_BACK)+(0.11400*<F2>)^2
Cycle 4, Chi^2=   1.00047
Current error model SIG(F2)^2 =   3.17*(I_RAW + I_BACK)+(0.11174*<F2>)^2
Cycle 5, Chi^2=   1.00021
Current error model SIG(F2)^2 =   3.18*(I_RAW + I_BACK)+(0.11076*<F2>)^2
Cycle 6, Chi^2=   1.00009
Current error model SIG(F2)^2 =   3.19*(I_RAW + I_BACK)+(0.11034*<F2>)^2
Final Chi^2=   1.00009
Final error model SIG(F2)^2 =   3.19*(I_RAW + I_BACK)+(0.11034*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     76370-      3595           272         11908.15           7.92     100.00
      3591-      1224           272          2008.94           4.79      98.53
      1223-       643           272           878.48           2.99      39.34
       642-       356           272           484.02           1.90       5.15
       355-       215           272           276.04           1.24       1.84
       215-       124           272           166.38           0.82       0.00
       124-        57           272            87.81           0.48       0.00
        57-        17           272            33.67           0.21       0.00
        17-       -41           272           -21.15          -0.12       0.00
       -41-      -327           281           -87.01          -0.39       0.00
------------------------------------------------------------------------------------
     76370-      -327          2729          1568.06           1.98      24.40
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.74           272          8942.45           5.98       79.41
      1.72-      1.39           272          2176.76           3.40       47.06
      1.39-      1.21           272          1332.78           2.41       34.19
      1.21-      1.10           272          1242.80           2.20       27.57
      1.10-      1.02           272           762.69           1.54       18.38
      1.02-      0.96           272           426.33           1.24       15.07
      0.96-      0.91           272           282.46           0.92        9.19
      0.91-      0.87           272           271.07           1.01       10.29
      0.87-      0.84           272           140.50           0.54        1.47
      0.84-      0.80           281           149.66           0.59        2.14
------------------------------------------------------------------------------------
      7.37-      0.80          2729          1568.06           1.98       24.40
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.37-      1.74           272          8942.45           5.98       79.41
      7.37-      1.39           544          5559.61           4.69       63.24
      7.37-      1.21           816          4150.66           3.93       53.55
      7.37-      1.10          1088          3423.70           3.49       47.06
      7.37-      1.02          1360          2891.50           3.10       41.32
      7.37-      0.96          1632          2480.64           2.79       36.95
      7.37-      0.91          1904          2166.61           2.53       32.98
      7.37-      0.87          2176          1929.67           2.34       30.15
      7.37-      0.84          2448          1730.87           2.14       26.96
      7.37-      0.80          2729          1568.06           1.98       24.40
------------------------------------------------------------------------------------
      7.37-      0.80          2729          1568.06           1.98       24.40
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:76370.484,used system gain:1.0)!

Without outlier rejection...
Rint      0.167; Rsigma      0.231:  data 2729  -> merged 977
With outlier rejection (microED)...
Rint      0.147; Rsigma      0.231:  data 2703  -> merged 977
Rejected total: 26, method 'ADD' 14, method 'SUB' 12

Completeness
direct cell (a, b, c) = (6.561, 8.011, 18.881), (alpha, beta, gamma) = (90.000, 93.227, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800571, 7.372673


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

   range              data     theory  redun    '%'       total
  18.87 -    1.79       95      109     2.66    87.16      253
   1.77 -    1.40       96      109     2.78    88.07      267
   1.40 -    1.22       98      109     2.84    89.91      278
   1.21 -    1.10       98      109     2.81    89.91      275
   1.10 -    1.02       99      109     2.90    90.83      287
   1.01 -    0.95       99      109     2.77    90.83      274
   0.95 -    0.90       98      109     2.83    89.91      277
   0.90 -    0.86      100      109     2.87    91.74      287
   0.86 -    0.83       98      109     2.65    89.91      260
   0.83 -    0.80       97      112     2.55    86.61      247
 ---------------------------------------------------------------
  18.87 -    0.80      978     1093     2.77    89.48     2705
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:57:58 2024     *
		*          version 2.4. 1                                        *
		******************************************************************


		44.70a 64-bit (release 10-09-2024),compiled Sep 10 2024,13:29:16


Original cell in Angstroms and degrees: 

   6.557277   8.023223  18.870011  89.6935  93.3780  90.0829 

    5369 Reflections read from file exp_7299_auto.hkl

     533 Reflections used for space-group determination (up to diffraction limit of 1.76A); mean (I/sigma) =   12.75


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


N (total) =           0    264    273    277    271    407    354    358    533


N (int>3sigma) =      0    104    122    110      0    168    145    159    224


Mean intensity =    0.0   43.6   48.1   42.1   -0.1   44.6   39.6   47.1   44.3


Mean int/sigma =    0.0   12.0   14.0   11.9   -0.1   12.6   12.1   13.4   12.7

Lattice type: I chosen          Volume:       991.02

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

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:       6.557    8.023   10.576   67.98   75.05   89.92 

Niggli form:     a.a =    42.998      b.b =    64.372      c.c =   111.849
                 b.c =    31.819      a.c =    17.892      a.b =     0.076 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.375    MONOCLINIC I-lattice R(int) = 0.106 [   338] Vol =    991.0
Cell:    6.557   8.023  18.870   89.69   93.38   90.08    Volume:       991.02
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) = 0.074 [   128] Vol =    495.5
Cell:    6.557   8.023  10.576   67.98   75.05   89.92    Volume:       495.51
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    264    273    277    271    407    354    358    533


N (int>3sigma) =      0    104    122    110      0    168    145    159    224


Mean intensity =    0.0   43.6   48.1   42.1   -0.1   44.6   39.6   47.1   44.3


Mean int/sigma =    0.0   12.0   14.0   11.9   -0.1   12.6   12.1   13.4   12.7


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 0.972 [expected .968 centrosym and .736 non-centrosym]

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


 N        26    20    10
 N I>3s   26     2    10
 <I>   196.7   1.8 190.0
 <I/s>  49.1   1.6  43.1


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

            Ia (be=93)     9     A     N     ?     Y     Y     2374     341    0.118       71        6.557 8.023 18.870  89.69 93.38 90.08
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.118       71        20.339 8.023 6.557  90.08 112.15 89.69
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.118       71        18.870 8.023 20.339  89.69 161.23 90.31
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.097      155        6.557 8.023 18.870  89.69 93.38 90.08
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.097      155        20.339 8.023 6.557  90.08 112.15 89.69
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.098      165        18.870 8.023 20.339  89.69 161.23 90.31

 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_7299_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.557277   8.023223  18.870011  89.6935  93.3780  90.0829
ZERR   14.00   0.001205   0.002295   0.003166   0.0180   0.0161   0.0197
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
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: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5611 8.0107 18.8812 90.0000 93.2268 90.0000
gral flags: iistransformed=0; iislatticetypechanged=1; iislauechanged=1;
wavelength: 0.0251
number of refl: 2729,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 502
Resolution range: ( 7.396 - 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 D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_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  
-----------------------------------------------------------------------------------------------------------------
     73695-     3373      289      279       104       2.7       11636.28       7.79    0.079    0.062    0.104
      3373-     1120      270      262        97       2.7        1836.43       4.57    0.195    0.149    0.252
      1120-      636      269      263        97       2.7         807.35       2.73    0.337    0.263    0.457
       636-      354      248      248        97       2.6         474.61       1.80    0.425    0.343    0.580
       354-      219      272      270        97       2.8         277.92       1.09    0.584    0.432    0.774
       219-      138      275      275        97       2.8         178.23       0.81    0.614    0.444    0.803
       138-       85      282      282        97       2.9         111.53       0.53    0.687    0.492    0.968
        85-       42      289      289        97       3.0          60.95       0.31    0.878    0.593    1.626
        42-       -7      292      292        97       3.0          19.64       0.12    0.971    0.664    4.151
        -7-     -115      243      243        97       2.5         -36.72      -0.16    0.764    0.566    0.000
-----------------------------------------------------------------------------------------------------------------
     73695-     -115     2729     2703       977       2.8        1564.05       1.96    0.147    0.112    0.189
 

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 
--------------------------------------------------------------------------------------------------------------------------
  7.37- 1.76      262      253       95                2.7        9514.60      6.21     0.079    0.062    0.104    0.983
  1.76- 1.39      276      269       96                2.8        2187.17      3.41     0.152    0.108    0.193    0.970
  1.39- 1.21      279      276       98                2.8        1294.43      2.35     0.197    0.152    0.260    0.934
  1.21- 1.09      279      276       98                2.8        1184.34      2.09     0.208    0.163    0.256    0.963
  1.09- 1.01      287      286       99                2.9         780.71      1.57     0.242    0.189    0.307    0.938
  1.01- 0.95      278      276       99                2.8         384.22      1.13     0.354    0.283    0.441    0.893
  0.95- 0.90      278      277       98                2.8         270.55      0.96     0.411    0.309    0.566    0.798
  0.90- 0.86      285      285      100                2.9         238.65      0.87     0.417    0.289    0.555    0.803
  0.86- 0.83      262      262       98                2.7         145.57      0.57     0.528    0.410    0.798    0.583
  0.83- 0.80      243      243       96                2.5         154.42      0.61     0.522    0.413    0.757    0.671
--------------------------------------------------------------------------------------------------------------------------
  7.37- 0.80     2729     2703      977                2.8        1564.05      1.96     0.147    0.112    0.189    0.983
 

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 
--------------------------------------------------------------------------------------------------------------------------
  7.37- 1.76      253      109       95    87.2        2.7        9514.60     10.63     0.079    0.062    0.104    0.983
  1.76- 1.39      269      109       96    88.1        2.8        2187.17      5.95     0.152    0.108    0.193    0.970
  1.39- 1.21      276      109       98    89.9        2.8        1294.43      4.08     0.197    0.152    0.260    0.934
  1.21- 1.09      276      109       98    89.9        2.8        1184.34      3.60     0.208    0.163    0.256    0.963
  1.09- 1.01      286      109       99    90.8        2.9         780.71      2.72     0.242    0.189    0.307    0.938
  1.01- 0.95      276      109       99    90.8        2.8         384.22      1.82     0.354    0.283    0.441    0.893
  0.95- 0.90      277      109       98    89.9        2.8         270.55      1.65     0.411    0.309    0.566    0.798
  0.90- 0.86      285      109      100    91.7        2.9         238.65      1.57     0.417    0.289    0.555    0.803
  0.86- 0.83      262      109       98    89.9        2.7         145.57      0.97     0.528    0.410    0.798    0.583
  0.83- 0.80      243      110       96    87.3        2.5         154.42      1.03     0.522    0.413    0.757    0.671
--------------------------------------------------------------------------------------------------------------------------
  7.37- 0.80     2703     1091      977    89.6        2.8        1564.05      3.37     0.147    0.112    0.189    0.983
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7299/exp_7299_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2703 reflections on 504 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 5582 reflections on 41 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 4640 reflections on 41 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_auto_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
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\struct\olex2_exp_7299_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\struct\olex2_exp_7299_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\struct\olex2_exp_7299_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\struct\olex2_exp_7299_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\struct\olex2_exp_7299_auto\olex2\temp\*.*)
AC6 unit cell: 6.55728 8.02322 18.87001 89.69350 93.37805 90.08292
AutoChem6(6966) dir: C:\Xcalibur\Olex2-1.5-ac6-020
AutoChem6(6966)/Olex2 report: Consult file:"D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\struct\olex2_exp_7299_auto\olex2c.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_proffitpeak"
Data reduction ended at Thu Sep 19 12:58:24 2024
DC3 INFO: Zip after experiment not active
PROFFITIO INFO: Removing PROFFIT lock file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299.proffitlock
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7299\exp_7299_cracker.par written
 
Instrument model: dd: 647.00, x0: 387.50, y0: 192.50, beam: 0.00, o0: 0.00, t0: 0.00, k0: 0.00
 
