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Structure factors have been supplied for datablock(s) KL_05_035

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_035

Bond precision: C-C = 0.0090 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`	`2(C252 H162 Cu12 N18 O96), 3(C40 H24 N2) [+ solvent]`	`2(C252 H162 Cu12 N18 O96), 3(C40 H24 N2)`
`Sum formula`	`C624 H396 Cu24 N42 O192 [+ solvent]`	`C624 H396 Cu24 N42 O192`
`Mr`	`13079.02`	`13078.76`
`Dx,g cm-3`	`1.003`	`1.003`
`Z`	`3`	`3`
`Mu (mm-1)`	`0.641`	`0.641`
`F000`	`19998.0`	`19998.0`
`F000'`	`20030.74`
`h,k,lmax`	`37,37,87`	`37,37,87`
`Nref`	`12778`	`12756`
`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= 0.998 Theta(max)= 25.027

R(reflections)= 0.1028( 5424) wR2(reflections)= 0.2281( 12756)

S = 1.082 Npar= 702

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 ..        43% Check 
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.87 Report
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       2.63 eA-3  
PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        5.2 Ratio 
PLAT220_ALERT_2_C NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        4.6 Ratio 
PLAT222_ALERT_3_C NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        5.6 Ratio 
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        O15 Check 
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C14 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        Cu1 Check 
And 2 other PLAT242 Alerts
More ...PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        Cu2 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C37 Check 
PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    1)        2.4 Note  
PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    2)        2.8 Note  
PLAT260_ALERT_2_C Large Average Ueq of Residue Including       Cu1      0.102 Check 
PLAT260_ALERT_2_C Large Average Ueq of Residue Including        N4      0.112 Check 
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00904 Ang.  
PLAT363_ALERT_2_C Long   C(sp3)-C(sp2) Bond  C37      - C38      .       1.63 Ang.  
PLAT363_ALERT_2_C Long   C(sp3)-C(sp2) Bond  C37      - C39      .       1.63 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C17      - C18      .       1.53 Ang.  
PLAT411_ALERT_2_C Short Inter H...H Contact  H7       ..H7       .       2.11 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 ...    -26.538 Report
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -2.274 Report
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.595         21 Report
                0  6  0,  -4 14  0,  -2  5  2,  -3  7  2,  -5 17  2,  -5  6  4, 
                0  0  6,  -3  9  6,  -4  7  7,  -2  2  8,   0  4  8,   0  2 10, 
                0  8 10,  -4 10 10,   0  3 12,  -4  5 12,  -1  5 12,  -1  3 14, 
                0  8 16,  -2  8 23,  -5 10 30,                                  
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  1.20Ang From C57B    .       2.41 eA-3  
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.96Ang From C57B    .       0.65 eA-3  
PLAT977_ALERT_2_C Check Negative Difference Density on H41       .      -0.31 eA-3  
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         70 Note  
PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         54 Report
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large    1200.00 Why ? 
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          1 Report
PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records          3 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          8 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          2 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          2 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0070 Report
PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par     0.0100 Report
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 .............       0.25 Check 
              N4      N4B     C40     C41     C42     C43     C44     C45       
              C46     C47     C48     C49     C50     C51     C52     C53       
              C54     C55     C59     C60     C61     C62     C63     C64       
              C65     C66     C140    C141    C142    C143    C144    C145      
              C146    C147    C148    C149    C150    C151    C152    C153      
              C154    C155    H40     H41     H42     H48     H49     H50       
              H52     H54     H55     H59     H61     H62     H64     H65       
              H66     H140    H141    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  
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    2)      16.50 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 2 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 .....       C58B Check 
PLAT413_ALERT_2_G Short Inter XH3 .. XHn     H39B     ..H41      .       1.99 Ang.  
                                                  -x,1-y,-z  =     19_565 Check 
PLAT606_ALERT_4_G Solvent Accessible VOID(S) in  Crystal Structure          ! Info  
PLAT760_ALERT_1_G CIF Contains no Torsion Angles .................          ? Info  
PLAT773_ALERT_2_G Check long C-C Bond in CIF: C57B     --C57B            1.79 Ang.  
PLAT773_ALERT_2_G Check long C-C Bond in CIF: C57B     --C57B            1.79 Ang.  
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ...      30.70 Deg.  
              C57B -C57B -H57F    4_565   1_555   1_555 ......     #  374 Check 
PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group  #         66 Check 
PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          1 Info  
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....         92 Info  
PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers          1 Check 
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............       1058 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,                                                        
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         21 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,   0  0  6, 
               -2  2  8,   0  3 12,  -1  5 12,                                  
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        1.9 Low   
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      2.639 Note  
              Predicted wR2: Based on SigI**2  8.65 or SHELX Weight 21.09 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
  27 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  39 ALERT level G = General information/check it is not something unexpected

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  30 ALERT type 2 Indicator that the structure model may be wrong or deficient
  15 ALERT type 3 Indicator that the structure quality may be low
  17 ALERT type 4 Improvement, methodology, query or suggestion
   2 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 20/06/2026; check.def file version of 19/06/2026

Datablock KL_05_035 - ellipsoid plot

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