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Structure factors have been supplied for datablock(s) KL_05_035W

THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.

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Structure factor report

Datablock: KL_05_035W

Bond precision: C-C = 0.0089 A Wavelength=0.71073

`Cell:`	`a=31.8960(15)`	`b=31.8960(15)`	`c=73.749(3)`
	`alpha=90`	`beta=90`	`gamma=120`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`64977(7)`	`64977(7)`
`Space group`	`R -3 c`	`R -3 c :H`
`Hall group`	`-R 3 2"c`	`-R 3 2"c`
`Moiety formula`	`C252 H162 Cu12 N18 O96, 3(C16 H12 N) [+ solvent]`	`C126 H90 Cu12 N18 O84`
`Sum formula`	`C300 H198 Cu12 N21 O96 [+ solvent]`	`C300 H198 Cu12 N21 O96`
`Mr`	`6395.39`	`6395.26`
`Dx,g cm-3`	`0.981`	`0.981`
`Z`	`6`	`6`
`Mu (mm-1)`	`0.640`	`0.640`
`F000`	`19566.0`	`19566.0`
`F000'`	`19598.56`
`h,k,lmax`	`38,38,89`	`38,38,89`
`Nref`	`13429`	`13380`
`Tmin,Tmax`	`0.944,0.973`	`0.454,0.529`
`Tmin'`	`0.944`

Correction method= # Reported T Limits: Tmin=0.454 Tmax=0.529 AbsCorr = MULTI-SCAN

Data completeness= 0.996 Theta(max)= 25.479

R(reflections)= 0.0965( 5490) wR2(reflections)= 0.2365( 13380)

S = 1.096 Npar= 991

The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections (too) Low ..        41% Check 
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.78 Report
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       2.70 eA-3  
PLAT215_ALERT_3_C Disordered C57B      has ADP max/min Ratio .....        3.1 Note  
PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.9 Ratio 
PLAT220_ALERT_2_C NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        5.0 Ratio 
PLAT222_ALERT_3_C NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        5.4 Ratio 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        Cu2 Check 
PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    1)        2.6 Note  
And 2 other PLAT250 Alerts
More ...PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    2)        3.9 Note  
PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    3)        3.9 Note  
PLAT260_ALERT_2_C Large Average Ueq of Residue Including       Cu1      0.102 Check 
And 2 other PLAT260 Alerts
More ...PLAT260_ALERT_2_C Large Average Ueq of Residue Including        N4      0.198 Check 
PLAT260_ALERT_2_C Large Average Ueq of Residue Including       N4B      0.196 Check 
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00885 Ang.  
PLAT411_ALERT_2_C Short Inter H...H Contact  H7       ..H7       .       2.08 Ang.  
                                        1/3+x-y,2/3-y,1/6-z  =     18_554 Check 
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...    -33.813 Report
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -2.683 Report
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         17 Report
                0  6  0,  -4 14  0,  -2  5  2,  -3  7  2,  -5 17  2,  -5  6  4, 
               -3  9  6,  -4  7  7,   0  4  8,   0  2 10,   0  8 10,  -4 10 10, 
               -4  5 12,  -1  3 14,   0  8 16,  -2  8 23,  -5 10 30,            
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  1.27Ang From C57B            2.49 eA-3  
Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C300 H198 Cu12 N21 O96
            Atom count from _chemical_formula_moiety:C126 H90 Cu12 N18 O84
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite        108 Note  
PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         88 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          6 Report
              H4A     H4B     H4C     H4B1    H4B2    H4B3                      
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check 
              Calc: C252 H162 Cu12 N18 O96, 3(C16 H12 N)                        
              Rep.: C126 H90 Cu12 N18 O84                                       
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large     700.00 Why ? 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for N4               3.08 Check 
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C140             3.08 Check 
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records          5 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records         12 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          3 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          3 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          1 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
And 2 other PLAT188 Alerts
More ...PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0070 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     0.0050 Report
And 3 other PLAT189 Alerts
More ...PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     0.0050 Report
PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     0.0100 Report
PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     0.0050 Report
PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0050 Report
And 2 other PLAT191 Alerts
More ...PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0050 Report
PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0050 Report
PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............        0.5 Check 
              O9      O10     O11     O12     O13     O14     O16     O16B      
              O19     O20     O21     O22     O23     O24     N1      N2        
              N3      N21     N22     N23     C25     C26     C27     C28       
              C29     C30     C31     C32     C33     C34     C35     C36       
              C56     C56B    C57     C57B    C58     C58B    C225    C226      
              C227    C228    C229    C230    C231    C232    C233    C234      
              C235    C236    H27     H29     H33     H35     H57A    H57B      
              H57C    H57D    H57E    H57F    H58A    H58B    H58C    H58D      
              H58E    H58F    H227    H229    H233    H235                      
PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............       0.25 Check 
              N4      C40     C41     C42     C43     C44     C45     C46       
              C47     C48     C49     C50     C51     C52     C53     C54       
              C55     H4A     H4B     H4C     H41     H42     H48     H49       
              H50     H52     H53     H54     H55     N4B     C140    C141      
              C142    C143    C144    C145    C146    C147    C148    C149      
              C150    C151    C152    C153    C154    C155    H4B1    H4B2      
              H4B3    H141    H142    H148    H149    H150    H152    H153      
              H154    H155                                                      
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)        40% Note  
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    2)       100% Note  
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    3)       100% Note  
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    2)       7.25 Check 
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    3)       7.25 Check 
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C4       - C8       .       1.46 Ang.  
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C12      - C16      .       1.44 Ang.  
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C38 Check 
And 5 other PLAT380 Alerts
More ...PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C39 Check 
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C57 Check 
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C58 Check 
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....       C57B Check 
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....       C58B Check 
PLAT415_ALERT_2_G Short Inter D-H..H-X       H19      ..H4B2     .       2.09 Ang.  
                                                  -x,1-y,-z  =     19_565 Check 
PLAT606_ALERT_4_G Solvent Accessible VOID(S) in  Crystal Structure          ! Info  
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          3 Note  
              H4B1    H4B2    H4B3                                              
PLAT760_ALERT_1_G CIF Contains no Torsion Angles .................          ? Info  
PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group  #         78 Check 
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....         84 Info  
PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers          4 Check 
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............       1766 Note  
PLAT869_ALERT_4_G ALERTS Related to the Use of SQUEEZE  Suppressed          ! Info  
PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]=       1.28 Note  
                0  1  2,                                                        
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         28 Note  
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         17 Note  
               -4  5 12,   0  4  8,  -5  6  4,  -2  8 23,   0  2 10,  -5 17  2, 
               -4 10 10,  -4  7  7,   0  6  0,  -5 10 30,  -2  5  2,  -3  9  6, 
               -4 14  0,   0  8 16,  -3  7  2,   0  8 10,  -1  3 14,            
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        1.9 Low   
PLAT955_ALERT_1_G Reported (CIF) and Actual (FCF) Lmax Differ by .          1 Units 
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      2.703 Note  
              Predicted wR2: Based on SigI**2  8.75 or SHELX Weight 21.58 Note  
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          1 Info  
   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  21 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  55 ALERT level G = General information/check it is not something unexpected

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  21 ALERT type 2 Indicator that the structure model may be wrong or deficient
  21 ALERT type 3 Indicator that the structure quality may be low
  26 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check

Publication of your CIF

You should attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the nature of your study may justify the reported deviations from journal submission requirements and the more serious of these should be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

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PLATON version of 23/04/2026; check.def file version of 30/03/2026

Datablock KL_05_035W - ellipsoid plot

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