Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.par
 
Goniometer type: KM4 (km4gonio.xdll)
Your current setup file is: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.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_7297\exp_7297_peakhunt"
NOTE: Peak table with no peaks!
Multi-core copying folder files started

================================== COPY FOLDER FILES SUMMARY ===================================
Source folder path: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\csdsearches_online_Rigaku
Target folder path: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\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 12:09:39 2032)!
MICROED/3DED INFO: Data set successfully validated for the use with microED-frames-digest (Thu Sep 19 12:09:39 2024)
MICROED/3DED INFO: microED-frames-digest is valid (license:1)!
MICROEDUTIL_CAP: MicroED license key expires in 2841 days (Wed Jun 30 12:09:39 2032)!
PROFFITIO INFO: Creating PROFFIT lock file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.proffitlock
DC PROFFIT INFO: Concurrent data reduction resumed offline

Process information (Thu Sep 19 12:09:40 2024)
ID: 12164; threads 28; handles 1057; mem 317004.00 (5050524.00)kB; time: 1s

MEMORY INFO: Memory PF:12954.0, Ph:8002.0, V:4933.0;  
MEMORY INFO: Process info - Handles: 1055, Memory: PF:282.5,peak PF: 319.2, WS: 249.6, peak WS: 285.3
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:12956.0, Ph:8004.0, V:4935.0;  
MEMORY INFO: Process info - Handles: 1055, Memory: PF:284.4,peak PF: 319.2, WS: 251.5, peak WS: 285.3
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 12:09:40 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297
Output file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto
Data reduction with automatic settings
   UB - matrix:
      -0.000502   -0.002040   -0.000345   (  0.000000    0.000000    0.000000 )
       0.000798    0.000891   -0.001873   (  0.000000    0.000000    0.000000 )
       0.002309   -0.000771    0.000168   (  0.000000    0.000000    0.000000 )
     10.28198 (    0.00000 )    11.00326 (    0.00000 )    13.82552 (    0.00000 )
     75.55695 (    0.00000 )    78.23788 (    0.00000 )    86.66662 (    0.00000 )
  V =      1482.87
Selected cell (from UM rr/UM ttt/UM f):
31    10.2820    11.0033    13.8255    75.5570    78.2379    86.6666         aP
Cross checking gral lattice...
Lattice type P selected
AC6 unit cell: 10.28198 11.00326 13.82552 75.55695 78.23788 86.66662
Background parameters (old style):       50       50 SHORT follow:0
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_bg.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_ppcriterion1.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_ppcriterion2.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_predictaccuracyvsframe.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_predictaccuracyvstheta.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_profiles.dat)
DELETE INFO: Deleting dat files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_profilecorr*.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_latticeperrun.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_refinedsubmodels.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_lattice.dat)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\expinfo\exp_7297_auto_coverage.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\expinfo\exp_7297_auto_crystal.ini)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\expinfo\exp_7297_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\expinfo\exp_7297_auto_crystal.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\expinfo\exp_7297_auto_coverage.ini_report)
DELETE INFO: Deleting ini file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\expinfo\exp_7297_auto_datared.ini_report)
DELETE INFO: Deleting rrprof file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.rrpprof)
DELETE INFO: Deleting skipregion txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto_skipregion.txt)
DELETE INFO: Deleting overflow txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto_overflow.txt)
DELETE INFO: Deleting edgeskip txt files... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto_edgeskip.txt)
DELETE INFO: Deleting cif file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.cif)
DELETE INFO: Deleting cif_od file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.cif_od)
DELETE INFO: Deleting _dyn.cif_cap file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto_dyn.cif_cap)
DELETE INFO: Deleting cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.cif_pets)
DELETE INFO: Deleting _dyn.cif_pets file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto_dyn.cif_pets)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_absscale.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_absscaleint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_absscaleintcorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_absscaleres.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_absscalerescorr.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_bfactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_afactor.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_cover.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_hklplot.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_resolutionstats.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_rint.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_chi2bm.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_chi2am.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_stickabsorption.dat)
DELETE INFO: Deleting dat file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\plots_red\exp_7297_auto_incidence.dat)
DELETE INFO: Deleting grl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.grl)
DELETE INFO: Deleting ins file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.ins)
DELETE INFO: Deleting eqv file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.eqv)
DELETE INFO: Deleting hkl file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.hkl)
DELETE INFO: Deleting hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.hklgral)
DELETE INFO: Deleting p4p file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.p4p)
DELETE INFO: Deleting p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.p4pgral)
DELETE INFO: Deleting rint file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.rint)
DELETE INFO: Deleting rint_redun file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.rint_redun)
DELETE INFO: Deleting errmod file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_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: 1 (Friedel:1)
  0 Extinction conditions:

PROFFITPEAK - Precise peak table update based on 3D profile analysis (2005-2024)
PROFFITPEAK - Started at Thu Sep 19 12:09:40 2024
Experiment file name: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297
Maximum reflection width (in deg): 0.50
I/sigma threshold: 7.00

   UB - matrix:
      -0.000502   -0.002040   -0.000345   (  0.000000    0.000000    0.000000 )
       0.000798    0.000891   -0.001873   (  0.000000    0.000000    0.000000 )
       0.002309   -0.000771    0.000168   (  0.000000    0.000000    0.000000 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.2820   11.0033   13.8255         
      75.5570   78.2379   86.6666   
      V = 1482.8713   
Lattice type P used

*** 3D peak analysis started - run 1 ***
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=371, end=420,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_371.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_371.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_371.rpb
PROFFITPEAK info: 1585 peaks in the peak location table
UB fit with 213 obs out of 521 (total:521,skipped:0) (40.88%)
   UB - matrix:
      -0.000506   -0.002052   -0.000339   (  0.000002    0.000002    0.000001 )
       0.000799    0.000888   -0.001870   (  0.000002    0.000003    0.000001 )
       0.002307   -0.000786    0.000171   (  0.000002    0.000003    0.000002 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.285(11) 10.937(12) 13.853(11)       
      75.51(8)   78.22(8)   86.47(9)   
      V = 1477(2) 
********************** SEARCHING FOR BEST UB STARTED *********************
UM IRUN INFO: Rotation interval: [-2.00,2.00] (deg), number of steps 17 (step: 0.250), indexing rejection criterion: 0.1250
UM IRUN INFO: There are 1 'run' piece flips in the peak table (min=1,max=1)
RUN 1, #refl in peak table: 521
#indexed refl 217, indexation with best UB: 41.6507%

Lattice: 10.2784 10.9509 13.8557 75.522 78.229 86.326 1478.141
Rotation: 57.712 67.813 -122.109

********************** SEARCHING FOR BEST UB ENDED ***********************
UB fit with 212 obs out of 521 (total:521,skipped:0) (40.69%)
   UB - matrix:
      -0.000506   -0.002053   -0.000338   (  0.000002    0.000002    0.000001 )
       0.000799    0.000887   -0.001869   (  0.000002    0.000003    0.000001 )
       0.002307   -0.000789    0.000172   (  0.000002    0.000003    0.000002 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.283(11) 10.931(11) 13.856(11)       
      75.51(8)   78.26(8)   86.42(9)   
      V = 1476(2) 
OTKP changes: 169 1 1 1 
OTKP changes: 169 1 1 1 
OTKP changes: 169 1 1 1 
OTKP changes: 176 1 1 1 
   UB - matrix:
      -0.000506   -0.002054   -0.000339   (  0.000002    0.000002    0.000001 )
       0.000797    0.000888   -0.001870   (  0.000002    0.000002    0.000001 )
       0.002307   -0.000788    0.000172   (  0.000003    0.000003    0.000002 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 227 obs out of 521 (total:521,skipped:0) (43.57%)
    unit cell:
      10.283(11) 10.927(11) 13.843(10)       
      75.53(8)   78.31(8)   86.45(9)   
      V = 1475(2) 
UB fit with 227 obs out of 521 (total:521,skipped:0) (43.57%)
   UB - matrix:
      -0.000506   -0.002054   -0.000339   (  0.000002    0.000002    0.000001 )
       0.000797    0.000888   -0.001870   (  0.000002    0.000002    0.000001 )
       0.002307   -0.000788    0.000172   (  0.000003    0.000003    0.000002 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.283(11) 10.927(11) 13.843(10)       
      75.53(8)   78.31(8)   86.45(9)   
      V = 1475(2) 
OTKP changes: 177 1 1 1 
OTKP changes: 177 1 1 1 
OTKP changes: 177 1 1 1 
OTKP changes: 177 1 1 1 
   UB - matrix:
      -0.000507   -0.002054   -0.000339   (  0.000002    0.000002    0.000001 )
       0.000797    0.000888   -0.001870   (  0.000002    0.000002    0.000001 )
       0.002307   -0.000788    0.000172   (  0.000003    0.000003    0.000002 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 227 obs out of 521 (total:521,skipped:0) (43.57%)
    unit cell:
      10.283(11) 10.927(11) 13.843(10)       
      75.52(8)   78.31(8)   86.45(9)   
      V = 1475(2) 
521 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_peakhunt_1"
Run 1 Omega scan: (-60.000 - 45.000,420 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: 7666 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 227 obs out of 521 (total:521,skipped:0) (43.57%)
    unit cell:
      10.283(11) 10.927(11) 13.843(10)       
      75.52(8)   78.31(8)   86.45(9)   
      V = 1475(2) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 226 obs out of 521 (total:521,skipped:0) (43.38%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
Due to better prediction accuracy per-run model chosen instead of per-frame models
PROFFITFMHKL INFO: hkl list is updated with average model information!
X-Stop=     15.00; Dia=      0.00; X off=      0.00; Y off=      0.00; Type: TOP
om=      0.00 th=      0.00 ka=      0.00 ph=      0.00
CCD reject setup (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\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=420, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=371, end=420,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_371.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_371.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_371.rpb
70 of 328 peaks identified as outliers and rejected
258 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
258 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1.tabbin file
258 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_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)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.40- 2.62  |        26    |    0.040 ( 0.007)   |    0.038 ( 0.005)   |    1.049 ( 0.312)   |
  2.62- 2.17  |        26    |    0.041 ( 0.008)   |    0.041 ( 0.011)   |    0.885 ( 0.335)   |
  2.17- 1.96  |        26    |    0.039 ( 0.008)   |    0.038 ( 0.008)   |    0.770 ( 0.298)   |
  1.95- 1.83  |        26    |    0.037 ( 0.007)   |    0.037 ( 0.009)   |    0.794 ( 0.383)   |
  1.83- 1.61  |        26    |    0.040 ( 0.015)   |    0.038 ( 0.010)   |    0.779 ( 0.278)   |
  1.60- 1.39  |        26    |    0.041 ( 0.010)   |    0.039 ( 0.010)   |    0.784 ( 0.348)   |
  1.37- 1.22  |        26    |    0.045 ( 0.020)   |    0.042 ( 0.013)   |    0.682 ( 0.298)   |
  1.22- 1.08  |        26    |    0.041 ( 0.020)   |    0.040 ( 0.013)   |    0.737 ( 0.279)   |
  1.08- 0.94  |        26    |    0.046 ( 0.022)   |    0.037 ( 0.008)   |    0.636 ( 0.339)   |
  0.93- 0.82  |        24    |    0.045 ( 0.023)   |    0.034 ( 0.009)   |    0.524 ( 0.347)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.40- 0.82  |       258    |    0.042 ( 0.016)   |    0.038 ( 0.010)   |    0.766 ( 0.349)   |

Optimal grid size for profile fitting: 5 x 5

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
UB fit with 225 obs out of 258 (total:258,skipped:0) (87.21%)
   UB - matrix:
      -0.000505   -0.002053   -0.000339   (  0.000001    0.000001    0.000001 )
       0.000798    0.000885   -0.001869   (  0.000001    0.000002    0.000001 )
       0.002304   -0.000789    0.000175   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
    unit cell:
      10.293(6) 10.933(6) 13.852(6)       
      75.54(5)  78.34(4)  86.43(5)  
      V = 1478(1) 
OTKP changes: 225 1 1 1 
OTKP changes: 225 1 1 1 
OTKP changes: 225 1 1 1 
OTKP changes: 224 1 1 1 
   UB - matrix:
      -0.000505   -0.002054   -0.000339   (  0.000001    0.000001    0.000001 )
       0.000799    0.000885   -0.001869   (  0.000001    0.000001    0.000001 )
       0.002304   -0.000789    0.000175   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 224 obs out of 258 (total:258,skipped:0) (86.82%)
    unit cell:
      10.293(6) 10.933(6) 13.851(6)       
      75.54(4)  78.32(4)  86.42(5)  
      V = 1478(1) 

*** 3D peak analysis started - run 1 (2nd cycle) ***
Run 1 Omega scan: (-60.000 - 45.000,420 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: 7686 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 224 obs out of 258 (total:258,skipped:0) (86.82%)
    unit cell:
      10.293(6) 10.933(6) 13.851(6)       
      75.54(4)  78.32(4)  86.42(5)  
      V = 1478(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 224 obs out of 258 (total:258,skipped:0) (86.82%)
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_7297\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=420, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=371, end=420,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_371.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_371.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_371.rpb
68 of 340 peaks identified as outliers and rejected
272 peaks stored in the peak table
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
272 peaks saved into the D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1.tabbin file
272 profiles saved into the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_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- 2.74  |        27    |    0.041 ( 0.007)   |    0.040 ( 0.008)   |    1.028 ( 0.283)   |
  2.66- 2.27  |        27    |    0.041 ( 0.005)   |    0.041 ( 0.009)   |    0.835 ( 0.281)   |
  2.24- 1.97  |        27    |    0.042 ( 0.011)   |    0.041 ( 0.013)   |    0.771 ( 0.250)   |
  1.96- 1.83  |        27    |    0.038 ( 0.005)   |    0.037 ( 0.008)   |    0.739 ( 0.230)   |
  1.82- 1.60  |        27    |    0.042 ( 0.013)   |    0.038 ( 0.012)   |    0.710 ( 0.255)   |
  1.60- 1.40  |        27    |    0.046 ( 0.014)   |    0.037 ( 0.012)   |    0.706 ( 0.259)   |
  1.39- 1.22  |        27    |    0.040 ( 0.012)   |    0.040 ( 0.012)   |    0.680 ( 0.279)   |
  1.22- 1.09  |        27    |    0.040 ( 0.017)   |    0.040 ( 0.008)   |    0.723 ( 0.247)   |
  1.09- 0.98  |        27    |    0.041 ( 0.015)   |    0.040 ( 0.012)   |    0.629 ( 0.317)   |
  0.97- 0.82  |        29    |    0.040 ( 0.014)   |    0.035 ( 0.009)   |    0.515 ( 0.258)   |
 ------------ | ------------ | ------------------- | ------------------- | ------------------- |
  7.37- 0.82  |       272    |    0.041 ( 0.012)   |    0.039 ( 0.011)   |    0.732 ( 0.296)   |

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  |        27    |    0.041 ( 0.007)   |    0.040 ( 0.008)   |    1.028 ( 0.283)   |
  0.5- 0.6  |        27    |    0.041 ( 0.005)   |    0.041 ( 0.009)   |    0.835 ( 0.281)   |
  0.6- 0.7  |        27    |    0.043 ( 0.011)   |    0.043 ( 0.014)   |    0.764 ( 0.255)   |
  0.7- 0.8  |        27    |    0.038 ( 0.005)   |    0.036 ( 0.006)   |    0.745 ( 0.224)   |
  0.8- 0.9  |        27    |    0.042 ( 0.013)   |    0.038 ( 0.012)   |    0.710 ( 0.256)   |
  0.9- 1.0  |        27    |    0.046 ( 0.014)   |    0.037 ( 0.012)   |    0.706 ( 0.259)   |
  1.0- 1.2  |        27    |    0.040 ( 0.012)   |    0.040 ( 0.012)   |    0.668 ( 0.280)   |
  1.2- 1.3  |        27    |    0.040 ( 0.017)   |    0.040 ( 0.008)   |    0.734 ( 0.243)   |
  1.3- 1.5  |        27    |    0.041 ( 0.015)   |    0.040 ( 0.012)   |    0.629 ( 0.317)   |
  1.5- 1.7  |        29    |    0.040 ( 0.014)   |    0.035 ( 0.009)   |    0.515 ( 0.258)   |
 ---------- | ------------ | ------------------- | ------------------- | ------------------- |
    0- 1.7  |       272    |    0.041 ( 0.012)   |    0.039 ( 0.011)   |    0.732 ( 0.296)   |

Fitted profile normalization line parameters
 e1 dimension: a=-0.0153 b=1.01
 e2 dimension: a=-0.0625 b=1.06
 e3 dimension: a=-0.4264 b=1.41

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_peakhunt_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_peakhunt"
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
Maximum peak integral for reflections I/sig<=      8 - raw:      1212 lp-corr:         6
Maximum peak integral for reflections I/sig<=    100 - raw:     26760 lp-corr:        73
Maximum peak integral for reflections I/sig<=  10000 - raw:     30809 lp-corr:        84
PROFFITPEAK - Finished at Thu Sep 19 12:09:48 2024
PROFFITMAIN - Started at Thu Sep 19 12:09:48 2024
OTKP changes: 236 1 1 1 
OTKP changes: 236 1 1 1 
OTKP changes: 236 1 1 1 
OTKP changes: 236 1 1 1 
   UB - matrix:
      -0.000504   -0.002053   -0.000338   (  0.000001    0.000001    0.000001 )
       0.000799    0.000883   -0.001869   (  0.000001    0.000001    0.000001 )
       0.002303   -0.000789    0.000176   (  0.000001    0.000002    0.000001 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 240 obs out of 272 (total:272,skipped:0) (88.24%)
    unit cell:
      10.298(6) 10.938(6) 13.851(6)       
      75.57(4)  78.31(4)  86.40(5)  
      V = 1480(1) 

*** 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_7297\MicroED_HyPix_2024-03-26_CG.ccd): valid corners=0 polygons=2
CCD reject setup:
Corner(s): 
Polygon 1: (-1,-1), (-1,9), (774,9), (774,-1), 
Polygon 2: (-1,374), (-1,384), (774,384), (774,374), 
Run 1 Omega scan: (-60.000 - 45.000,420 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: 7806 refl (0 shortened)
MODEL LIST INFO: Indexation prior to per-frame refinement
UB fit with 240 obs out of 272 (total:272,skipped:0) (88.24%)
    unit cell:
      10.298(6) 10.938(6) 13.851(6)       
      75.57(4)  78.31(4)  86.40(5)  
      V = 1480(1) 
MODEL LIST INFO: Indexation after per-frame refinement
UB fit with 240 obs out of 272 (total:272,skipped:0) (88.24%)
PROFFITFMHKL INFO: hkl list is updated with per-frame model information!
*** Best per run unit cell (run 1) *******
   UB - matrix:
       0.002489   -0.000031   -0.000369   (  0.000001    0.000002    0.000001 )
       0.000000    0.002370   -0.000466   (  0.000001    0.000001    0.000001 )
       0.000000   -0.000000    0.001812   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 240 obs out of 272 (total:272,skipped:0) (88.24%)
    unit cell:
      10.298(5) 10.937(6) 13.851(6)       
      75.57(4)  78.31(4)  86.40(5)  
      V = 1479(1) 
*** End best per run unit cell (run 1) *******
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_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=420, width=0.250
  - Required frames: #=50, start=1, end=50,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_1.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_1.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=51, end=100,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_51.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_51.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=101, end=150,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_101.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_101.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=151, end=200,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_151.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_151.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=201, end=250,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_201.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_201.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=251, end=300,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_251.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_251.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_251.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=301, end=350,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_301.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_301.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_301.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=351, end=400,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_351.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_351.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_351.rpb
BACKGROUND INFO: Ranges
  - Red run list: start=1, end=420, width=0.250
  - Required frames: #=50, start=401, end=450,
  - Adjusted required frames (end): #=50, start=371, end=420,
BACKGROUND INFO: Using background file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_371.img
BACKGROUND INFO: Using background sigma file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_backsig_1_371.img
BACKGROUND INFO: Using background info file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_back_1_371.rpb
Discarded reflections (end of 1, iprocessrunproffitmain):
 101 reflections under beam stop or inside a detector rejection region
 177 reflections due to failed background evaluation

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

Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_proffitpeak_1"
PROFFIT INFO: Final refinement of B matrix and unit cell
   UB - matrix:
       0.002489   -0.000031   -0.000369   (  0.000001    0.000002    0.000001 )
       0.000000    0.002370   -0.000466   (  0.000001    0.000001    0.000001 )
       0.000000   -0.000000    0.001812   (  0.000001    0.000001    0.000001 )
   M - matrix:
       0.000006   -0.000000   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000000    0.000006   -0.000001   (  0.000000    0.000000    0.000000 )
      -0.000001   -0.000001    0.000004   (  0.000000    0.000000    0.000000 )
UB fit with 240 obs out of 272 (total:272,skipped:0) (88.24%)
    unit cell:
      10.298(5) 10.937(6) 13.851(6)       
      75.57(4)  78.31(4)  86.40(5)  
      V = 1479(1) 
Writing tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
Discarded reflections of currently worked up meta piece:
 101 reflections under beam stop or inside a detector rejection region
 177 reflections due to failed background evaluation
Merging .rrpprof files...
Adding file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\tmp\exp_7297_1.rrpprof
6862 reflections saved to the file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.rrpprof
PROFFITMAIN - Finished at Thu Sep 19 12:09:51 2024

 * * * CRYSALIS DATA REDUCTION FINALIZING (44.70a 64-bit (release 10-09-2024)) * * *
INPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.rrpprof
OUTPUT: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto
Laue class: 1bar - 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: (-60.000 - 45.000,420 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
30 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-8182.0000 max=31694.0000
PROFFIT INFO: signal sum lp corr: min=-7.4015 max=84.1948
PROFFIT INFO: background sum: min=152.0000 max=89791.0000
PROFFIT INFO: background sum sig2: min=134.0000 max=78794.0000
PROFFIT INFO: num of signal pixels: min=51 max=317
PROFFIT INFO: Inet: min=-1971.3671 max=84194.8281
PROFFIT INFO: sig(Inet): min=64.0222 max=1413.0514
PROFFIT INFO: Inet/sig(Inet): min=-3.00 max=136.49
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     2851    4906    5879    6245    6375    6589    6709    6793    6824    6831    6832
Percent     41.7    71.8    86.1    91.4    93.3    96.4    98.2    99.4    99.9   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         6862    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         6862    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     84195-      1421           683          6333.13          10.20      81.11
      1419-       727           683           986.74           1.96       4.39
       726-       454           683           578.38           1.17       0.29
       454-       273           683           355.73           0.77       0.15
       273-       114           683           192.53           0.44       0.00
       113-       -26           683            44.38           0.10       0.00
       -26-      -157           683           -90.91          -0.21       0.00
      -158-      -324           683          -236.85          -0.55       0.00
      -324-      -565           683          -432.81          -0.96       0.00
      -566-     -1971           685          -824.17          -1.62       0.00
------------------------------------------------------------------------------------
     84195-     -1971          6832           690.17           1.13       8.59
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.42-      1.70           683          3331.35           5.40       26.65
      1.70-      1.37           683           796.26           1.43       14.79
      1.37-      1.20           683           931.71           1.27       10.98
      1.20-      1.09           683           755.95           1.12       10.40
      1.09-      1.01           683           311.66           0.55        7.47
      1.01-      0.95           683           211.27           0.41        3.95
      0.95-      0.91           683           174.24           0.37        3.66
      0.91-      0.86           683           159.46           0.31        3.81
      0.86-      0.83           683           107.12           0.20        2.34
      0.83-      0.80           685           124.37           0.22        1.90
------------------------------------------------------------------------------------
      7.42-      0.80          6832           690.17           1.13        8.59
 
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_7297\plots_red\exp_7297_auto_absscale.dat
Started at Thu Sep 19 12:09:52 2024
Sorting 6832 observations
149 unique observations with >     7.00 F2/sig(F2)
6832 observations in 1 runs
Run #  start #  end #  total #
    1       1     418     418
Total number of frames 418
Maximum number of 149 frame scales suggested for reliable scaling
Glued frame scales: 3 frame = 1 scale
6832 observations in 1 runs
Run #  start #  end #  total #
    1       0     139     140
Total number of frames 140
284 observations >     7.00 F2/sig(F2)
284 observations in 1 runs
Run #  start #  end #  total #
    1       0     138     139
Total number of frames 139
Frame #16 of 139 skipped from refinement
Frame #66 of 139 skipped from refinement
Frame #73 of 139 skipped from refinement
Frame #74 of 139 skipped from refinement
Frame #88 of 139 skipped from refinement
Frame #94 of 139 skipped from refinement
Frame #109 of 139 skipped from refinement
Frame #112 of 139 skipped from refinement
Frame #120 of 139 skipped from refinement
Frame #121 of 139 skipped from refinement
Frame #137 of 139 skipped from refinement
11 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 284 removed 34 = 250, unique = 125)
SCALE3 ABSPACK SYMMETRY INFORMATION
Using point Laue symmetry!
Flags: friedel mate:1; friedel mate on for non-centro:1
Laue group (Hermann Mauguin): 1bar
 
250 observations in 1 runs
Run #  start #  end #  total #
    1       0     138     139
Total number of frames 139
Frame #16 of 139 skipped from refinement
Frame #21 of 139 skipped from refinement
Frame #23 of 139 skipped from refinement
Frame #52 of 139 skipped from refinement
Frame #66 of 139 skipped from refinement
Frame #73 of 139 skipped from refinement
Frame #74 of 139 skipped from refinement
Frame #80 of 139 skipped from refinement
Frame #88 of 139 skipped from refinement
Frame #94 of 139 skipped from refinement
Frame #108 of 139 skipped from refinement
Frame #109 of 139 skipped from refinement
Frame #112 of 139 skipped from refinement
Frame #119 of 139 skipped from refinement
Frame #120 of 139 skipped from refinement
Frame #121 of 139 skipped from refinement
Frame #127 of 139 skipped from refinement
Frame #137 of 139 skipped from refinement
18 frames need to be skipped from refinement, because of missing redundant and/or observable data
125 unique data precomputed (should be 125)
125 unique data with 250 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.0 (Out of 250 removed 0 = 250, unique = 125)
125 unique data precomputed (should be 125)
125 unique data with 250 observations
RMS deviation of equivalent data = 0.12505
Rint = 0.07995
0 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.07995,  wR=   0.12655
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.07794,  wR=   0.09342,  Acormin=0.549,  Acormax=1.072, Acor_av=0.910
 F test:    Probability=0.522, F=     1.010
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.07368,  wR=   0.08942,  Acormin=0.544,  Acormax=1.043, Acor_av=0.917
 F test:    Probability=0.702, F=     1.102
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.06771,  wR=   0.08420,  Acormin=0.473,  Acormax=1.178, Acor_av=0.926
 F test:    Probability=0.875, F=     1.238
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.06704,  wR=   0.08211,  Acormin=0.504,  Acormax=1.133, Acor_av=0.930
 F test:    Probability=0.864, F=     1.229
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.06563,  wR=   0.07928,  Acormin=0.395,  Acormax=1.201, Acor_av=0.932
 F test:    Probability=0.828, F=     1.199
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.004
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.003
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.002

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:    0.31926
There are 121 active scales (one needs to be fixed)
Refinement control: frame scale #123 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 125 pars with 7875 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.12505
Using Levenberg-Marquardt:    0.00010
New wR=   0.08812
There are 15 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.07995 with corrections    0.07165
Rint for all data:        0.31926 with corrections    0.31771
0 observations identified as outliers and rejected
Cycle 2
wR=   0.08812
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=   0.08521
There are 15 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.07995 with corrections    0.07074
Rint for all data:        0.31926 with corrections    0.31738
0 observations identified as outliers and rejected
Cycle 3
wR=   0.08521
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.08482
There are 15 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.07995 with corrections    0.07046
Rint for all data:        0.31926 with corrections    0.31732
0 observations identified as outliers and rejected
Cycle 4
wR=   0.08482
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.08470
There are 15 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.07995 with corrections    0.07034
Rint for all data:        0.31926 with corrections    0.31725
0 observations identified as outliers and rejected
Cycle 5
wR=   0.08470
Using Levenberg-Marquardt:    0.00100
Matrix singular! Adjusting LS parameters...
Using Levenberg-Marquardt:    0.01000
New wR=   0.08465
There are 15 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.07995 with corrections    0.07026
Rint for all data:        0.31926 with corrections    0.31720
Final wR=   0.08465
Final frame scales: Min=  0.9573 Max=  1.2344
Final absorption correction factors: Amin=  0.6780 Amax=  1.2661
PROFFIT INFO: Inet (after scale3 abspack): min=-2061.0964 max=66851.0938
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=51.7054 max=1462.4055

******************************************************************************
*                 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_7297\exp_7297_auto.tmp
Laue: 0, Friedel: 1
Min/max for: run:1/1 frame:2/419
6832 reflections read from tmp file
162 reflections are rejected (4 as outliers, 158 as groups of 1 refl)

Redundancy:             1      2+
Number of groups:       0   3335

Initial Chi^2=   1.13376
Cycle 1, Chi^2=   0.98218
Current error model SIG(F2)^2 =   1.08*(I_RAW + I_BACK)+(0.15470*<F2>)^2
Cycle 2, Chi^2=   0.99617
Current error model SIG(F2)^2 =   1.03*(I_RAW + I_BACK)+(0.18212*<F2>)^2
Cycle 3, Chi^2=   0.99858
Current error model SIG(F2)^2 =   1.02*(I_RAW + I_BACK)+(0.19607*<F2>)^2
Cycle 4, Chi^2=   0.99944
Current error model SIG(F2)^2 =   1.01*(I_RAW + I_BACK)+(0.20209*<F2>)^2
Cycle 5, Chi^2=   0.99977
Current error model SIG(F2)^2 =   1.01*(I_RAW + I_BACK)+(0.20452*<F2>)^2
Cycle 6, Chi^2=   0.99991
Current error model SIG(F2)^2 =   1.01*(I_RAW + I_BACK)+(0.20546*<F2>)^2
Cycle 7, Chi^2=   0.99996
Current error model SIG(F2)^2 =   1.01*(I_RAW + I_BACK)+(0.20583*<F2>)^2
Final Chi^2=   0.99996
Final error model SIG(F2)^2 =   1.01*(I_RAW + I_BACK)+(0.20583*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     66851-      1404           683          6330.23           3.70      68.52
      1402-       730           683           986.99           1.79       2.20
       729-       446           683           574.41           1.14       0.15
       446-       269           683           353.88           0.77       0.00
       269-       113           683           189.72           0.43       0.00
       113-       -26           683            44.20           0.10       0.00
       -27-      -156           683           -90.29          -0.21       0.00
      -156-      -317           683          -234.43          -0.53       0.00
      -317-      -561           683          -428.57          -0.89       0.00
      -561-     -2061           685          -827.75          -1.44       0.00
------------------------------------------------------------------------------------
     66851-     -2061          6832           689.40           0.49       7.08
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.42-      1.70           683          3296.62           1.13       24.60
      1.70-      1.37           683           795.12           0.72       12.30
      1.37-      1.20           683           942.83           0.58        9.52
      1.20-      1.09           683           760.19           0.70        8.49
      1.09-      1.01           683           310.31           0.42        4.54
      1.01-      0.95           683           211.48           0.30        3.37
      0.95-      0.91           683           177.34           0.31        2.64
      0.91-      0.86           683           164.01           0.28        2.78
      0.86-      0.83           683           112.83           0.20        1.32
      0.83-      0.80           685           124.89           0.22        1.31
------------------------------------------------------------------------------------
      7.42-      0.80          6832           689.40           0.49        7.08
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.42-      1.70           683          3296.62           1.13       24.60
      7.42-      1.37          1366          2045.87           0.93       18.45
      7.42-      1.20          2049          1678.19           0.81       15.47
      7.42-      1.09          2732          1448.69           0.78       13.73
      7.42-      1.01          3415          1221.01           0.71       11.89
      7.42-      0.95          4098          1052.76           0.64       10.47
      7.42-      0.91          4781           927.70           0.59        9.35
      7.42-      0.86          5464           832.24           0.56        8.53
      7.42-      0.83          6147           752.30           0.52        7.73
      7.42-      0.80          6832           689.40           0.49        7.08
------------------------------------------------------------------------------------
      7.42-      0.80          6832           689.40           0.49        7.08
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:66851.094,used system gain:1.0)!

Without outlier rejection...
Rint      0.363; Rsigma      0.607:  data 6832  -> merged 3494
With outlier rejection (microED)...
Rint      0.317; Rsigma      0.607:  data 6832  -> merged 3494
Rejected total: 0, method 'ADD' 0, method 'SUB' 0

Completeness
direct cell (a, b, c) = (10.298, 10.937, 13.851), (alpha, beta, gamma) = (75.572, 78.308, 86.402)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800216, 7.420965


completeness table (Laue group: P1, Friedel couples are equivalent)

   range              data     theory  redun    '%'       total
  13.85 -    1.71      344      605     1.95    56.86      670
   1.71 -    1.37      356      605     1.96    58.84      699
   1.37 -    1.19      361      605     1.96    59.67      707
   1.19 -    1.09      349      605     1.97    57.69      686
   1.09 -    1.01      358      605     1.95    59.17      698
   1.01 -    0.95      358      605     1.96    59.17      703
   0.95 -    0.90      352      605     1.96    58.18      691
   0.90 -    0.86      351      605     1.95    58.02      685
   0.86 -    0.83      333      605     1.94    55.04      647
   0.83 -    0.80      332      611     1.95    54.34      646
 ---------------------------------------------------------------
  13.85 -    0.80     3494     6056     1.96    57.69     6832
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:09:52 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: 

  10.298332  10.937408  13.851263  75.5724  78.3084  86.4022 

    6832 Reflections read from file exp_7297_auto.hkl

     695 Reflections used for space-group determination (up to diffraction limit of 1.70A); mean (I/sigma) =    5.30


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


N (total) =           0    340    342    348    352    515    472    466    695


N (int>3sigma) =      0     91     94     91     91    138    121     11    182


Mean intensity =    0.0   33.4   33.2   37.7   35.3   34.8   33.9    0.3   32.7


Mean int/sigma =    0.0    5.3    5.3    6.1    5.8    5.5    5.3    0.1    5.3

Lattice type: R chosen          Volume:      1479.49

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

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -0.3333  0.3333 -0.3333   -0.6667 -0.3333  0.3333    0.3333  0.6667  0.3333

Unitcell:       6.547    7.978   10.612  112.05  104.95   90.25 

Niggli form:     a.a =    42.858      b.b =    63.651      c.c =   112.610
                 b.c =   -31.779      a.c =   -17.921      a.b =    -0.227 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.232    MONOCLINIC I-lattice R(int) = 0.132 [   134] Vol =    986.3
Cell:    6.547   7.978  18.913   90.05   93.14   89.75    Volume:       986.33
Matrix:-0.3333  0.3333 -0.3333  0.6667  0.3333 -0.3333  0.3333 -1.3333 -0.6667
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.098 [   113] Vol =    493.2
Cell:    6.547   7.978  10.612  112.05  104.95   90.25    Volume:       493.16
Matrix:-0.3333  0.3333 -0.3333 -0.6667 -0.3333  0.3333  0.3333  0.6667  0.3333

Option [41] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0    128    110    130      0    184    153    156    695


N (int>3sigma) =      0     90     88     92      0    135    112    113    182


Mean intensity =    0.0   98.4  104.4   96.6    0.0   99.6   96.4   96.6   32.7


Mean int/sigma =    0.0   16.3   16.6   16.0    0.0   16.3   16.0   15.3    5.3


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.048 [expected .968 centrosym and .736 non-centrosym]

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


 N        20    20     8
 N I>3s   17     3     8
 <I>   182.1   6.6 239.3
 <I/s>  28.1   1.3  34.3


  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    0.189       43        6.547 7.978 18.913  90.05 93.14 89.75
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.189       43        20.350 7.978 6.547  89.75 111.88 90.13
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.189       43        18.913 7.978 20.350  90.13 161.26 89.95
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.128      125        6.547 7.978 18.913  90.05 93.14 89.75
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.128      125        20.350 7.978 6.547  89.75 111.88 90.13
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.132      134        18.913 7.978 20.350  90.13 161.26 89.95

 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=21.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7297_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.546610   7.978183  18.912925  90.0505  93.1436  89.7511
ZERR   21.00   0.005061   0.005874   0.007857   0.0351   0.0444   0.0290
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 21.00 21.00 21.00 21.00 21.00
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_7297\exp_7297_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5466 7.9782 18.9129 90.0505 93.1436 89.7510
gral flags: iistransformed=0; iislatticetypechanged=0; iislauechanged=0;
wavelength: 0.0251
number of refl: 2275,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 418
Resolution range: ( 7.347 - 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_7297\exp_7297_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: P-1	[Lattice extinct removed]
                           #        #         #      average      mean         mean                              
       Intensity        measured   kept     unique  redundancy     F2       F2/sig(F2)   Rint     Rpim    Rurim  
-----------------------------------------------------------------------------------------------------------------
     63639-     1270      695      695       353       2.0        6163.58       3.56    0.107    0.107    0.151
      1270-      574      674      674       349       1.9         815.90       1.49    0.414    0.414    0.596
       574-      352      679      679       349       1.9         452.50       0.87    0.620    0.620    0.983
       352-      217      688      688       349       2.0         281.36       0.58    0.782    0.782    1.451
       217-      100      682      682       349       2.0         156.42       0.34    0.907    0.907    2.503
       100-       -4      686      686       349       2.0          48.52       0.11    0.985    0.985    7.699
        -4-     -110      688      688       349       2.0         -55.16      -0.13    0.978    0.978    0.000
      -110-     -226      682      682       349       2.0        -163.74      -0.35    0.895    0.895    0.000
      -226-     -404      687      687       349       2.0        -305.28      -0.63    0.709    0.709    0.000
      -404-    -1519      671      671       349       1.9        -603.71      -1.05    0.457    0.457    0.000
-----------------------------------------------------------------------------------------------------------------
     63639-    -1519     6832     6832      3494       2.0         689.40       0.49    0.317    0.317    0.651
 

Statistics vs resolution - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #               average       mean       mean                                        
   tion(A)      measured   kept    unique           redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.42- 1.71      670      670      344                1.9        3249.89      1.13     0.132    0.132    0.207    0.980
  1.71- 1.37      699      699      356                2.0         885.15      0.74     0.301    0.301    0.585    0.917
  1.37- 1.19      707      707      361                2.0         935.62      0.59     0.267    0.267    0.515    0.976
  1.19- 1.09      686      686      349                2.0         743.93      0.68     0.352    0.352    0.692    0.922
  1.09- 1.01      698      698      358                1.9         327.77      0.43     0.489    0.489    1.433    0.705
  1.01- 0.95      703      703      358                2.0         194.68      0.29     0.571    0.571    2.068    0.589
  0.95- 0.90      691      691      352                2.0         153.43      0.28     0.571    0.571    2.378    0.426
  0.90- 0.86      685      685      351                2.0         164.22      0.28     0.581    0.581    2.323    0.507
  0.86- 0.83      647      647      333                1.9         113.73      0.20     0.636    0.636    3.113    0.322
  0.83- 0.80      646      646      332                1.9         130.42      0.23     0.606    0.606    2.729    0.470
--------------------------------------------------------------------------------------------------------------------------
  7.42- 0.80     6832     6832     3494                2.0         689.40      0.49     0.317    0.317    0.651    0.961
 

Statistics vs resolution (taking redundancy into account) - point group symmetry: P-1	[Lattice extinct removed]
   resolu-         #        #        #       %       average       mean       mean                                        
   tion(A)        kept    theory   unique complete  redundancy      F2      F2/sig(F2)   Rint     Rpim    Rurim    CC 1/2 
--------------------------------------------------------------------------------------------------------------------------
  7.42- 1.71      670      605      344    56.9        1.9        3249.89      1.60     0.132    0.132    0.207    0.980
  1.71- 1.37      699      605      356    58.8        2.0         885.15      1.04     0.301    0.301    0.585    0.917
  1.37- 1.19      707      605      361    59.7        2.0         935.62      0.83     0.267    0.267    0.515    0.976
  1.19- 1.09      686      605      349    57.7        2.0         743.93      0.96     0.352    0.352    0.692    0.922
  1.09- 1.01      698      605      358    59.2        1.9         327.77      0.60     0.489    0.489    1.433    0.705
  1.01- 0.95      703      605      358    59.2        2.0         194.68      0.40     0.571    0.571    2.068    0.589
  0.95- 0.90      691      605      352    58.2        2.0         153.43      0.40     0.571    0.571    2.378    0.426
  0.90- 0.86      685      605      351    58.0        2.0         164.22      0.39     0.581    0.581    2.323    0.507
  0.86- 0.83      647      605      333    55.0        1.9         113.73      0.30     0.636    0.636    3.113    0.322
  0.83- 0.80      646      610      332    54.4        1.9         130.42      0.32     0.606    0.606    2.729    0.470
--------------------------------------------------------------------------------------------------------------------------
  7.42- 0.80     6832     6055     3494    57.7        2.0         689.40      0.69     0.317    0.317    0.651    0.961
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
DC RRP INFO: UB matrix transformed by Gral
DC RRP INFO: Data finalization will be restarted with the new UB
Gral transformation matrix:             -0.3   0.3  -0.3   0.7   0.3  -0.3   0.3  -1.3  -0.7
RRPPROF to HKL transformation matrix:   -0.3   0.3  -0.3   0.7   0.3  -0.3   0.3  -1.3  -0.7
   No constraint
   UB - matrix:
      -0.000015   -0.001363    0.001196   (  0.000002    0.000002    0.000001 )
       0.002445    0.002172    0.000493   (  0.000001    0.000001    0.000001 )
      -0.002961    0.001822    0.000307   (  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:
      -0.000015   -0.001363    0.001196   (  0.000002    0.000002    0.000001 )
       0.002445    0.002172    0.000493   (  0.000001    0.000001    0.000001 )
      -0.002961    0.001822    0.000307   (  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:
       6.547(3)  7.979(4) 18.909(8)       
      90.03(4)  93.13(4)  89.70(4)  
      V = 986.2(8) 
    unit cell:
       6.555(3)  7.968(7) 18.908(15)       
      90.0      93.10(6)  90.0       
      V = 986(1) 
Laue class changed...
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 21.00
***************************************************************************************

Run 1 Omega scan: (-60.000 - 45.000,420 frames, 0.250 sec, 0.250 deg) at th=0.000, ka=0.000,ph=0.000 (rot geo dd=647.000)
2 observations rejected with intensity <-3.0*sigma
PROFFIT INFO: signal sum: min=-8182.0000 max=31694.0000
PROFFIT INFO: signal sum lp corr: min=-7.4015 max=84.1948
PROFFIT INFO: background sum: min=152.0000 max=89791.0000
PROFFIT INFO: background sum sig2: min=134.0000 max=78794.0000
PROFFIT INFO: num of signal pixels: min=51 max=317
PROFFIT INFO: Inet: min=-1482.7749 max=84194.8281
PROFFIT INFO: sig(Inet): min=69.2730 max=1413.0514
PROFFIT INFO: Inet/sig(Inet): min=-2.99 max=136.49
 
I/Sigma    <   0       1       2       3       4       8      16      32      64     128     max
N(Refl)     3361    5966    7327    7955    8200    8623    8863    9031    9091    9105    9107
Percent     36.9    65.5    80.5    87.4    90.0    94.7    97.3    99.2    99.8   100.0   100.0 
 
Overlap statistics (higher percentage means higher overlapping)
Percent    frequency    relative
  0- 10         6862    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         6862    100.00%
Overall                   0.00% overlapped pixels
 
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
     84195-      4927           227         14080.04          21.42     100.00
      4885-      2078           227          3095.80           5.73      98.24
      2073-      1291           227          1627.57           3.18      43.17
      1290-       841           227          1040.50           2.13       4.41
       840-       578           227           704.40           1.55       1.76
       577-       349           227           462.45           1.02       1.32
       348-       154           227           256.51           0.57       0.00
       151-       -38           227            56.72           0.14       0.00
       -38-      -294           227          -158.13          -0.37       0.00
      -299-     -1483           232          -569.89          -1.17       0.00
------------------------------------------------------------------------------------
     84195-     -1483          2275          2053.82           3.41      24.84
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.71           227          9944.90          16.06       75.33
      1.70-      1.38           227          2415.38           4.35       41.85
      1.38-      1.21           227          2609.28           3.71       30.84
      1.21-      1.09           227          2321.38           3.39       33.92
      1.09-      1.01           227           970.77           1.78       22.03
      1.01-      0.95           227           748.74           1.61       13.22
      0.95-      0.91           227           493.71           1.05       10.13
      0.91-      0.87           227           464.36           0.98       10.13
      0.87-      0.84           227           269.33           0.57        6.17
      0.84-      0.80           232           338.13           0.66        5.17
------------------------------------------------------------------------------------
      7.34-      0.80          2275          2053.82           3.41       24.84
 
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_7297\plots_red\exp_7297_auto_absscale.dat
Started at Thu Sep 19 12:09:53 2024
Sorting 2275 observations
99 unique observations with >     7.00 F2/sig(F2)
2275 observations in 1 runs
Run #  start #  end #  total #
    1       1     418     418
Total number of frames 418
Maximum number of 99 frame scales suggested for reliable scaling
Glued frame scales: 5 frame = 1 scale
2275 observations in 1 runs
Run #  start #  end #  total #
    1       0      83      84
Total number of frames 84
282 observations >     7.00 F2/sig(F2)
282 observations in 1 runs
Run #  start #  end #  total #
    1       0      82      83
Total number of frames 83
Frame #44 of 83 skipped from refinement
Frame #53 of 83 skipped from refinement
Frame #73 of 83 skipped from refinement
3 frames need to be skipped from refinement, because of missing redundant and/or observable data
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 282 removed 30 = 252, unique = 99)
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)
 
252 observations in 1 runs
Run #  start #  end #  total #
    1       0      82      83
Total number of frames 83
Frame #44 of 83 skipped from refinement
Frame #53 of 83 skipped from refinement
Frame #72 of 83 skipped from refinement
Frame #73 of 83 skipped from refinement
4 frames need to be skipped from refinement, because of missing redundant and/or observable data
99 unique data precomputed (should be 99)
99 unique data with 252 observations

Determining an optimal absorption correction model
Removing 'redundancy=1' reflections
Average redundancy: 2.5 (Out of 252 removed 0 = 252, unique = 99)
99 unique data precomputed (should be 99)
99 unique data with 252 observations
RMS deviation of equivalent data = 0.16814
Rint = 0.10961
1 observations identified as outliers and rejected
Too little observations for validation data set
 Test data:	Rint=   0.10149,  wR=   0.14232
Trying model 1 (ne=2, no=0)...
 Results:   Rint=   0.09520,  wR=   0.11917,  Acormin=0.535,  Acormax=1.081, Acor_av=0.855
 F test:    Probability=0.718, F=     1.099
Trying model 2 (ne=2, no=1)...
 Results:   Rint=   0.09481,  wR=   0.11497,  Acormin=0.544,  Acormax=1.089, Acor_av=0.862
 F test:    Probability=0.690, F=     1.086
Trying model 3 (ne=4, no=0)...
 Results:   Rint=   0.08627,  wR=   0.10869,  Acormin=0.442,  Acormax=1.239, Acor_av=0.872
 F test:    Probability=0.914, F=     1.256
Trying model 4 (ne=4, no=1)...
 Results:   Rint=   0.08454,  wR=   0.10425,  Acormin=0.454,  Acormax=1.180, Acor_av=0.880
 F test:    Probability=0.929, F=     1.280
Trying model 5 (ne=4, no=3)...
 Results:   Rint=   0.08256,  wR=   0.10188,  Acormin=0.443,  Acormax=1.158, Acor_av=0.886
 F test:    Probability=0.920, F=     1.273
Trying model 6 (ne=6, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 7 (ne=6, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 8 (ne=6, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.008
Trying model 9 (ne=6, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 10 (ne=8, no=0)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 11 (ne=8, no=1)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 12 (ne=8, no=3)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.007
Trying model 13 (ne=8, no=5)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.006
Trying model 14 (ne=8, no=7)...
 SCALE3BLESSING ERROR: Matrix singular!
 F test:    Probability=0.000, F=     0.005

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:    0.22778
There are 79 active scales (one needs to be fixed)
Refinement control: frame scale #74 fixed
Refinement control: frame scale esd restraint = 0.20000
Absorption correction model - max even order: 2, max odd order: 0 (5 parameters)
Refinement control: 83 pars with 3486 matrix size
Enough LS memory for 16 threads!
Cycle 1
wR=   0.16814
Using Levenberg-Marquardt:    0.00010
New wR=   0.11045
There are 4 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.10961 with corrections    0.09572
Rint for all data:        0.22778 with corrections    0.22261
0 observations identified as outliers and rejected
Cycle 2
wR=   0.12210
Using Levenberg-Marquardt:    0.00001
New wR=   0.10783
There are 4 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.10961 with corrections    0.09582
Rint for all data:        0.22778 with corrections    0.22355
0 observations identified as outliers and rejected
Cycle 3
wR=   0.11894
Using Levenberg-Marquardt:    0.00000
New wR=   0.10769
There are 4 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.10961 with corrections    0.09564
Rint for all data:        0.22778 with corrections    0.22359
0 observations identified as outliers and rejected
Cycle 4
wR=   0.11804
Using Levenberg-Marquardt:    0.00000
New wR=   0.10814
There are 4 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.10961 with corrections    0.09602
Rint for all data:        0.22778 with corrections    0.22373
0 observations identified as outliers and rejected
Cycle 5
wR=   0.11746
Using Levenberg-Marquardt:    0.00000
New wR=   0.10821
There are 4 clusters with unrefined scales (size 1-3)
Rint for refined data:    0.10961 with corrections    0.09610
Rint for all data:        0.22778 with corrections    0.22396
0 observations identified as outliers and rejected
Final wR=   0.10821
Final frame scales: Min=  0.6966 Max=  1.8073
Final absorption correction factors: Amin=  0.5033 Amax=  1.3442
PROFFIT INFO: Inet (after scale3 abspack): min=-1720.3604 max=100013.8203
PROFFIT INFO: sig(Inet) (after scale3 abspack): min=54.2069 max=1142.3187

******************************************************************************
*                 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_7297\exp_7297_auto.tmp
Laue: 2, Friedel: 1
Min/max for: run:1/1 frame:2/419
2275 reflections read from tmp file
30 reflections are rejected (9 as outliers, 21 as groups of 1 refl)

Redundancy:             1      2      3      4+
Number of groups:       0    621     29    229

Initial Chi^2=   1.47750
Cycle 1, Chi^2=   0.97539
Current error model SIG(F2)^2 =   1.40*(I_RAW + I_BACK)+(0.14693*<F2>)^2
Cycle 2, Chi^2=   0.99708
Current error model SIG(F2)^2 =   1.34*(I_RAW + I_BACK)+(0.15528*<F2>)^2
Cycle 3, Chi^2=   0.99883
Current error model SIG(F2)^2 =   1.32*(I_RAW + I_BACK)+(0.16035*<F2>)^2
Cycle 4, Chi^2=   0.99943
Current error model SIG(F2)^2 =   1.32*(I_RAW + I_BACK)+(0.16302*<F2>)^2
Cycle 5, Chi^2=   0.99971
Current error model SIG(F2)^2 =   1.31*(I_RAW + I_BACK)+(0.16442*<F2>)^2
Cycle 6, Chi^2=   0.99985
Current error model SIG(F2)^2 =   1.31*(I_RAW + I_BACK)+(0.16515*<F2>)^2
Cycle 7, Chi^2=   0.99992
Current error model SIG(F2)^2 =   1.31*(I_RAW + I_BACK)+(0.16554*<F2>)^2
Final Chi^2=   0.99992
Final error model SIG(F2)^2 =   1.31*(I_RAW + I_BACK)+(0.16554*<F2>)^2
*************************************************
All reflections intensity statistics
 
                                             mean            mean          %
       intensity               #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
    100014-      4602           227         12880.62           5.56     100.00
      4596-      1961           227          2982.99           3.79      78.41
      1959-      1227           227          1537.87           2.49      20.26
      1221-       823           227          1009.89           1.80       2.64
       822-       555           227           680.91           1.28       1.32
       555-       346           227           444.63           0.88       0.00
       342-       150           227           248.08           0.54       0.00
       150-       -38           227            54.81           0.12       0.00
       -39-      -285           227          -155.09          -0.32       0.00
      -286-     -1720           232          -561.29          -0.93       0.00
------------------------------------------------------------------------------------
    100014-     -1720          2275          1906.90           1.52      20.22
 
 
All reflections resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.71           227          9228.34           4.05       70.93
      1.70-      1.38           227          2279.09           2.34       35.24
      1.38-      1.21           227          2261.25           1.82       23.35
      1.21-      1.09           227          2087.20           1.92       29.07
      1.09-      1.01           227           984.64           1.30       12.33
      1.01-      0.95           227           749.10           1.09       10.57
      0.95-      0.91           227           482.33           0.85        6.61
      0.91-      0.87           227           438.38           0.79        7.49
      0.87-      0.84           227           261.91           0.48        3.08
      0.84-      0.80           232           331.51           0.55        3.88
------------------------------------------------------------------------------------
      7.34-      0.80          2275          1906.90           1.52       20.22
 
 
All reflections cumulative resolution statistics
 
                                             mean            mean          %
       resolution              #              F2           F2/sig(F2)  >3*F2/sig(F2)
------------------------------------------------------------------------------------
      7.34-      1.71           227          9228.34           4.05       70.93
      7.34-      1.38           454          5753.71           3.20       53.08
      7.34-      1.21           681          4589.56           2.74       43.17
      7.34-      1.09           908          3963.97           2.53       39.65
      7.34-      1.01          1135          3368.10           2.29       34.19
      7.34-      0.95          1362          2931.60           2.09       30.25
      7.34-      0.91          1589          2581.71           1.91       26.87
      7.34-      0.87          1816          2313.79           1.77       24.45
      7.34-      0.84          2043          2085.80           1.63       22.08
      7.34-      0.80          2275          1906.90           1.52       20.22
------------------------------------------------------------------------------------
      7.34-      0.80          2275          1906.90           1.52       20.22
 
SFAC ED is enabled (UCLA; C:\Xcalibur\CrysAlisPro171.44\help\SF_UCLA_ver1.txt)
Scale applied to data: s=1.000000 (maximum obs:100013.820,used system gain:1.0)!

Without outlier rejection...
Rint      0.230; Rsigma      0.374:  data 2275  -> merged 900
With outlier rejection (microED)...
Rint      0.219; Rsigma      0.376:  data 2261  -> merged 900
Rejected total: 14, method 'ADD' 14, method 'SUB' 0

Completeness
direct cell (a, b, c) = (6.555, 7.968, 18.908), (alpha, beta, gamma) = (90.000, 93.095, 90.000)
wavelength: 0.025100
dmin, dmax value (Ang): 0.800434, 7.340838


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

   range              data     theory  redun    '%'       total
  13.85 -    1.79       87      108     2.41    80.56      210
   1.78 -    1.40       88      108     2.49    81.48      219
   1.40 -    1.22       92      108     2.59    85.19      238
   1.22 -    1.10       88      108     2.50    81.48      220
   1.09 -    1.02       90      108     2.58    83.33      232
   1.02 -    0.96       89      108     2.62    82.41      233
   0.95 -    0.91       93      108     2.57    86.11      239
   0.91 -    0.87       87      108     2.62    80.56      228
   0.87 -    0.83       93      108     2.44    86.11      227
   0.83 -    0.80       94      116     2.31    81.03      217
 ---------------------------------------------------------------
  13.85 -    0.80      901     1088     2.51    82.81     2263
DELETE INFO: Deleting .hklgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.hklgral)
DELETE INFO: Deleting .p4pgral file... (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.p4pgral)
		******************************************************************
		* GRAL PLUGIN          	 started at Thu Sep 19 12:09:52 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: 

  10.298332  10.937408  13.851263  75.5724  78.3084  86.4022 

    6832 Reflections read from file exp_7297_auto.hkl

     695 Reflections used for space-group determination (up to diffraction limit of 1.70A); mean (I/sigma) =    5.30


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


N (total) =           0    340    342    348    352    515    472    466    695


N (int>3sigma) =      0     91     94     91     91    138    121     11    182


Mean intensity =    0.0   33.4   33.2   37.7   35.3   34.8   33.9    0.3   32.7


Mean int/sigma =    0.0    5.3    5.3    6.1    5.8    5.5    5.3    0.1    5.3

Lattice type: R chosen          Volume:      1479.49

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

DETERMINATION OF REDUCED (NIGGLI) CELL

Transformation from original cell (HKLF-matrix):
   -0.3333  0.3333 -0.3333   -0.6667 -0.3333  0.3333    0.3333  0.6667  0.3333

Unitcell:       6.547    7.978   10.612  112.05  104.95   90.25 

Niggli form:     a.a =    42.858      b.b =    63.651      c.c =   112.610
                 b.c =   -31.779      a.c =   -17.921      a.b =    -0.227 

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

SEARCH FOR HIGHER METRIC SYMMETRY

------------------------------------------------------------------------------
Option: [41]  err=   0.232    MONOCLINIC I-lattice R(int) = 0.132 [   134] Vol =    986.3
Cell:    6.547   7.978  18.913   90.05   93.14   89.75    Volume:       986.33
Matrix:-0.3333  0.3333 -0.3333  0.6667  0.3333 -0.3333  0.3333 -1.3333 -0.6667
------------------------------------------------------------------------------
Option: [44]  err=   0.000     TRICLINIC P-lattice R(int) = 0.098 [   113] Vol =    493.2
Cell:    6.547   7.978  10.612  112.05  104.95   90.25    Volume:       493.16
Matrix:-0.3333  0.3333 -0.3333 -0.6667 -0.3333  0.3333  0.3333  0.6667  0.3333

Option [41] selected

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

SPACE GROUP DETERMINATION


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


N (total) =           0    128    110    130      0    184    153    156    695


N (int>3sigma) =      0     90     88     92      0    135    112    113    182


Mean intensity =    0.0   98.4  104.4   96.6    0.0   99.6   96.4   96.6   32.7


Mean int/sigma =    0.0   16.3   16.6   16.0    0.0   16.3   16.0   15.3    5.3


Crystal system MONOCLINIC and Lattice type I selected

Mean |E*E-1| = 1.048 [expected .968 centrosym and .736 non-centrosym]

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


 N        20    20     8
 N I>3s   17     3     8
 <I>   182.1   6.6 239.3
 <I/s>  28.1   1.3  34.3


  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    0.189       43        6.547 7.978 18.913  90.05 93.14 89.75
           Cc (be=112)     9     A     N     ?     Y     Y     2374     341    0.189       43        20.350 7.978 6.547  89.75 111.88 90.13
           An (be=161)     9     A     N     ?     Y     Y     2374     341    0.189       43        18.913 7.978 20.350  90.13 161.26 89.95
          I2/a (be=93)    15     C     N     N     N     N    17248    2451    0.128      125        6.547 7.978 18.913  90.05 93.14 89.75
         C2/c (be=112)    15     C     N     N     N     N    17248    2451    0.128      125        20.350 7.978 6.547  89.75 111.88 90.13
         A2/n (be=161)    15     C     N     N     N     N    17248    2451    0.132      134        18.913 7.978 20.350  90.13 161.26 89.95

 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=21.0 (Not implemented wavelength type, re-run Gral gui)
   
EXPORTING .INS FILE

TITL exp_7297_auto in I2/a 
REM I2/a (#15 in standard setting)
CELL 0.02510   6.546610   7.978183  18.912925  90.0505  93.1436  89.7511
ZERR   21.00   0.005061   0.005874   0.007857   0.0351   0.0444   0.0290
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 21.00 21.00 21.00 21.00 21.00
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_7297\exp_7297_auto.p4pgral!
Back-up copy of original file: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.hklgral!


--------------------------------------------------------
 MTZ INFO:
cell: 6.5555 7.9677 18.9083 90.0000 93.0952 90.0000
gral flags: iistransformed=1; iislatticetypechanged=1; iislauechanged=1;
wavelength: 0.0251
number of refl: 2275,
number of exluded refl during loading tmp file: 0 and computing M\ISYM: 0
number of batches: 418
Resolution range: ( 7.347 - 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_7297\exp_7297_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  
-----------------------------------------------------------------------------------------------------------------
     92285-     4146      240      240        90       2.7       12345.49       5.38    0.098    0.076    0.119
      4146-     1756      242      235        90       2.6        2583.75       3.42    0.235    0.185    0.302
      1756-     1080      234      230        90       2.6        1370.76       2.32    0.301    0.234    0.386
      1080-      698      227      227        90       2.5         862.43       1.43    0.431    0.361    0.604
       698-      485      228      226        90       2.5         564.60       1.10    0.510    0.407    0.673
       485-      299      221      220        90       2.4         382.91       0.74    0.706    0.589    1.109
       299-      163      226      226        90       2.5         230.92       0.41    0.879    0.684    1.807
       163-       43      235      235        90       2.6         105.55       0.19    0.961    0.769    4.127
        43-     -141      231      231        90       2.6         -52.14      -0.09    0.982    0.797    0.000
      -141-    -1027      191      191        90       2.1        -345.25      -0.55    0.649    0.600    0.000
-----------------------------------------------------------------------------------------------------------------
     92285-    -1027     2275     2261       900       2.5        1898.27       1.49    0.219    0.175    0.304
 

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 
--------------------------------------------------------------------------------------------------------------------------
  7.34- 1.77      211      210       87                2.4        9635.02      4.20     0.109    0.088    0.136    0.969
  1.77- 1.39      224      219       88                2.5        2503.92      2.30     0.207    0.164    0.295    0.934
  1.39- 1.22      240      238       92                2.6        2208.23      1.80     0.205    0.162    0.276    0.979
  1.22- 1.09      223      222       88                2.5        1933.68      1.85     0.227    0.187    0.356    0.926
  1.09- 1.02      231      230       90                2.6        1115.80      1.32     0.358    0.281    0.546    0.899
  1.02- 0.95      233      233       89                2.6         763.48      1.10     0.421    0.332    0.724    0.770
  0.95- 0.90      238      237       92                2.6         460.36      0.82     0.483    0.374    0.798    0.660
  0.90- 0.87      231      230       88                2.6         411.14      0.75     0.501    0.390    0.907    0.692
  0.87- 0.83      227      226       93                2.4         253.40      0.47     0.560    0.462    1.530    0.495
  0.83- 0.80      217      216       93                2.3         323.99      0.53     0.573    0.479    1.118    0.595
--------------------------------------------------------------------------------------------------------------------------
  7.34- 0.80     2275     2261      900                2.5        1898.27      1.49     0.219    0.175    0.304    0.970
 

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 
--------------------------------------------------------------------------------------------------------------------------
  7.34- 1.77      210      108       87    80.6        2.4        9635.02      6.88     0.109    0.088    0.136    0.969
  1.77- 1.39      219      108       88    81.5        2.5        2503.92      3.87     0.207    0.164    0.295    0.934
  1.39- 1.22      238      108       92    85.2        2.6        2208.23      3.03     0.205    0.162    0.276    0.979
  1.22- 1.09      222      108       88    81.5        2.5        1933.68      3.10     0.227    0.187    0.356    0.926
  1.09- 1.02      230      108       90    83.3        2.6        1115.80      2.24     0.358    0.281    0.546    0.899
  1.02- 0.95      233      108       89    82.4        2.6         763.48      1.85     0.421    0.332    0.724    0.770
  0.95- 0.90      237      108       92    85.2        2.6         460.36      1.36     0.483    0.374    0.798    0.660
  0.90- 0.87      230      108       88    81.5        2.6         411.14      1.24     0.501    0.390    0.907    0.692
  0.87- 0.83      226      108       93    86.1        2.4         253.40      0.79     0.560    0.462    1.530    0.495
  0.83- 0.80      216      115       93    80.9        2.3         323.99      0.86     0.573    0.479    1.118    0.595
--------------------------------------------------------------------------------------------------------------------------
  7.34- 0.80     2261     1087      900    82.8        2.5        1898.27      2.49     0.219    0.175    0.304    0.970
Reduction sum: file:///D:/Khai/Delft/SAN14-2/MIL-53-5NH295CH3/exp_7297/exp_7297_auto_red.sum
CIF OUTPUT FOR KINEMATICAL REFINEMENT: 2261 reflections on 420 frames saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 4635 reflections on 34 virtual frames (width 20, step 12) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_auto_dyn.cif_pets
CIF OUTPUT FOR DYNAMIC REFINEMENT: 3842 reflections on 34 batch frames (width 5.00, step 3.00) saved into D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_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_7297\struct\olex2_exp_7297_auto\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\struct\olex2_exp_7297_auto\olex2\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\struct\olex2_exp_7297_auto\olex2\originals\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\struct\olex2_exp_7297_auto\olex2\temp\*.*)
DELETE INFO: Delete autochem folder (D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\struct\olex2_exp_7297_auto\olex2\temp\*.*)
AC6 unit cell: 10.29833 10.93741 13.85126 75.57244 78.30840 86.40218
PRO INFO: User interrupt from dialog (Thu Sep 19 12:10:03 2024)
? User interrupt (iRunAUTOCHEM)
Process olex2c.dll terminated (Thu Sep 19 12:10:08 2024)
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_7297\struct\olex2_exp_7297_auto\olex2c.log" for further details
Reading tabbin file: "D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_proffitpeak"
PROFFITIO INFO: Removing PROFFIT lock file D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297.proffitlock
WD P/CAL INFO: D:\Khai\Delft\SAN14-2\MIL-53-5NH295CH3\exp_7297\exp_7297_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
 
