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Structure factors have been supplied for datablock(s) SS_6369

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: SS_6369

Bond precision: C-C = 0.0305 A Wavelength=0.71073

`Cell:`	`a=18.2381(18)`	`b=18.2918(19)`	`c=18.2658(17)`
	`alpha=90`	`beta=90.142(6)`	`gamma=90`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`6093.6(10)`	`6093.6(10)`
`Space group`	`P 2`	`P 2`
`Hall group`	`P 2y`	`P 2y`
`Moiety formula`	`C156 H96 Co4 F12 N24, C12 H8 O12 S4, 4(C6 H4 O6 S2) [+ solvent]`	`C156 H96 Co4 F12 N24, C12 H8 O12 S4, 4(C6 H4 O6 S2)`
`Sum formula`	`C192 H120 Co4 F12 N24 O36 S12 [+ solvent]`	`C192 H120 Co4 F12 N24 O36 S12`
`Mr`	`4187.57`	`4187.55`
`Dx,g cm-3`	`1.141`	`1.141`
`Z`	`1`	`1`
`Mu (mm-1)`	`0.443`	`0.443`
`F000`	`2136.0`	`2136.0`
`F000'`	`2139.90`
`h,k,lmax`	`21,21,21`	`21,21,21`
`Nref`	`20106[ 10408]`	`20070`
`Tmin,Tmax`	`0.974,0.978`	`0.855,0.910`
`Tmin'`	`0.965`

Correction method= # Reported T Limits: Tmin=0.855 Tmax=0.910 AbsCorr = MULTI-SCAN

Data completeness= 1.93/1.00 Theta(max)= 24.407

R(reflections)= 0.1369( 7429) wR2(reflections)= 0.3287( 20070)

S = 1.038 Npar= 1568

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 B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections (too) Low ..        37% Check 
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds ...............    0.03051 Ang.  
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.160
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.370
           From the CIF: _refine_ls_abs_structure_Flack_su    0.060
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
            Calculated sin(theta_max)/wavelength =    0.5814
PLAT020_ALERT_3_C The Reported Value of Rint is Greater Than  0.12      0.160 Report
PLAT023_ALERT_3_C Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.58 Ang-1 
PLAT082_ALERT_2_C High R1 Value ..................................       0.14 Report
PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ...................       0.33 Report
PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........       6.62 Note  
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.21 Report
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C21 Check 
And 3 other PLAT241 Alerts
More ...PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C29 Check 
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C46 Check 
PLAT241_ALERT_2_C High  MainResAtom  Ueq as Compared to Neighbours        C72 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C25 Check 
And 3 other PLAT242 Alerts
More ...PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C38 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C64 Check 
PLAT242_ALERT_2_C Low   MainResAtom  Ueq as Compared to Neighbours        C77 Check 
PLAT260_ALERT_2_C Large Average Ueq of Residue Including        S5      0.195 Check 
And 5 other PLAT260 Alerts
More ...PLAT260_ALERT_2_C Large Average Ueq of Residue Including        S8      0.258 Check 
PLAT260_ALERT_2_C Large Average Ueq of Residue Including        S1      0.261 Check 
PLAT260_ALERT_2_C Large Average Ueq of Residue Including       S1B      0.290 Check 
PLAT260_ALERT_2_C Large Average Ueq of Residue Including        S3      0.154 Check 
PLAT260_ALERT_2_C Large Average Ueq of Residue Including       S8B      0.252 Check 
PLAT334_ALERT_2_C Small <C-C> Benzene Dist.   C11      -C13      .       1.35 Ang.  
PLAT368_ALERT_2_C Short  C(sp2)-C(sp2) Bond  C46      - C47      .       1.23 Ang.  
PLAT368_ALERT_2_C Short  C(sp2)-C(sp2) Bond  C71      - C72      .       1.22 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C9       - C11      .       1.54 Ang.  
And 3 other PLAT369 Alerts
More ...PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C22      - C24      .       1.54 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C35      - C37      .       1.53 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C61      - C63      .       1.53 Ang.  
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -5.325 Report
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -0.178 Report
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.581         20 Report
                3  0  0,   4  0  0,   6  0  0,   8  0  0,   0  3  0,   1  3  0, 
               -4  0  1,  -2  0  1,   1  0  1,   4  0  1,  -2  1  1,   1  1  1, 
                1  2  1,  -2  0  2,   0  0  2,   2  2  2,   0  0  3,   1  0  3, 
                0  1  3,   0  0  5,                                             
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.65Ang From O4      .       0.60 eA-3  
And 2 other PLAT975 Alerts
More ...PLAT975_ALERT_2_C Check Calcd Resid. Dens.  1.02Ang From O2      .       0.53 eA-3  
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.87Ang From O15     .       0.42 eA-3  
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite        175 Note  
PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms        180 Report
PLAT033_ALERT_4_G Flack x Value Deviates > 3.0 * Sigma from Zero .      0.370 Note  
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      60.00 Why ? 
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          9 Report
PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records          7 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records         11 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          3 Report
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records          1 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          2 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          1 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
PLAT192_ALERT_3_G A Non-default DELU Restraint Value for First Par     0.0010 Report
PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............        0.5 Check 
              S5      S6      O13     O14     O15     O16     O17     O18       
              C91     C92     C93     C94     C95     C96     H92     H94       
              H95     H96     S8      S9      O22     O23     O24     O25       
              O26     O27     C97     C98     C99     C100    C101    C102      
              H98     H100    H101    H102    S1      S2      O1      O2        
              O3      O4      O5      O6      C79     C80     C81     C82       
              C83     C84     H80     H82     H83     H84     S1B     S2B       
              O1B     O2B     O3B     O4B     O5B     O6B     C179    C180      
              C181    C182    C183    C184    H180    H182    H183    H184      
              S3      S4      O7      O8      O9      O10     O11     O12       
              C85     C86     C87     C88     C89     C90     H86     H88       
              H89     H90     S8B     S9B     O22B    O23B    O24B    O25B      
              O26B    O27B    C197    C198    C199    C200    C201    C202      
              H198    H200    H201    H202                                      
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    2)       100% Note  
And 5 other PLAT302 Alerts
More ...PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    3)       100% Note  
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    4)       100% Note  
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    5)       100% Note  
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    6)       100% Note  
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    7)       100% Note  
PLAT411_ALERT_2_G Short Inter H...H Contact  H17      ..H95      .       1.78 Ang.  
                                                   -1+x,y,z  =      1_455 Check 
PLAT411_ALERT_2_G Short Inter H...H Contact  H17      ..H96      .       2.04 Ang.  
                                                   -1+x,y,z  =      1_455 Check 
PLAT411_ALERT_2_G Short Inter H...H Contact  H20      ..H95      .       1.56 Ang.  
                                                   -1+x,y,z  =      1_455 Check 
PLAT411_ALERT_2_G Short Inter H...H Contact  H34      ..H180     .       1.62 Ang.  
                                                    x,1+y,z  =      1_565 Check 
PLAT431_ALERT_2_G Short Inter HL..A Contact  F3       ..O24      .       2.86 Ang.  
                                                   -x,y,1-z  =      2_556 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  F5       ..C95      .       2.87 Ang.  
                                                   -1+x,y,z  =      1_455 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  F5       ..C96      .       2.91 Ang.  
                                                   -1+x,y,z  =      1_455 Check 
And 8 other PLAT432 Alerts
More ...PLAT432_ALERT_2_G Short Inter X...Y Contact  O1       ..C53      .       3.01 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O2B      ..C34      .       2.82 Ang.  
                                                   x,-1+y,z  =      1_545 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O4B      ..C33      .       2.41 Ang.  
                                                   x,-1+y,z  =      1_545 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O4B      ..C32      .       2.59 Ang.  
                                                   x,-1+y,z  =      1_545 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O4B      ..C34      .       2.64 Ang.  
                                                   x,-1+y,z  =      1_545 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O5       ..C66      .       2.94 Ang.  
                                                   x,-1+y,z  =      1_545 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O5       ..C67      .       3.01 Ang.  
                                                   x,-1+y,z  =      1_545 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O7       ..C27      .       2.79 Ang.  
                                                    -x,y,-z  =      2_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O7       ..C28      .       2.95 Ang.  
                                                    -x,y,-z  =      2_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O10      ..C7       .       2.95 Ang.  
                                                    -x,y,-z  =      2_555 Check 
And 2 other PLAT432 Alerts
More ...PLAT432_ALERT_2_G Short Inter X...Y Contact  O11      ..C40      .       2.88 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O13      ..C58      .       2.94 Ang.  
                                                    1+x,y,z  =      1_655 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O13      ..C14      .       3.00 Ang.  
                                                    1+x,y,z  =      1_655 Check 
And 2 other PLAT432 Alerts
More ...PLAT432_ALERT_2_G Short Inter X...Y Contact  O17      ..C75      .       2.98 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O24      ..C74      .       2.67 Ang.  
                                                   -x,y,1-z  =      2_556 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O24      ..C75      .       3.00 Ang.  
                                                   -x,y,1-z  =      2_556 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O25B     ..C75      .       2.35 Ang.  
                                                   -x,y,1-z  =      2_556 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O25B     ..C74      .       2.38 Ang.  
                                                   -x,y,1-z  =      2_556 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O25B     ..C76      .       2.83 Ang.  
                                                   -x,y,1-z  =      2_556 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O27B     ..C9       .       2.63 Ang.  
                                                   -x,y,1-z  =      2_556 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  O27B     ..C10      .       2.98 Ang.  
                                                   -x,y,1-z  =      2_556 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C7       ..C86      .       3.06 Ang.  
                                                    -x,y,-z  =      2_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C8       ..C86      .       2.86 Ang.  
                                                    -x,y,-z  =      2_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C16      ..C96      .       2.95 Ang.  
                                                   -1+x,y,z  =      1_455 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C17      ..C96      .       2.32 Ang.  
                                                   -1+x,y,z  =      1_455 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C17      ..C95      .       2.69 Ang.  
                                                   -1+x,y,z  =      1_455 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C18      ..C96      .       2.71 Ang.  
                                                   -1+x,y,z  =      1_455 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C19      ..C96      .       3.19 Ang.  
                                                   -1+x,y,z  =      1_455 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C20      ..C95      .       2.97 Ang.  
                                                   -1+x,y,z  =      1_455 Check 
And 8 other PLAT432 Alerts
More ...PLAT432_ALERT_2_G Short Inter X...Y Contact  C33      ..C80      .       3.12 Ang.  
                                                    x,1+y,z  =      1_565 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C34      ..C180     .       2.63 Ang.  
                                                    x,1+y,z  =      1_565 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C34      ..C80      .       3.11 Ang.  
                                                    x,1+y,z  =      1_565 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C47      ..C81      .       3.13 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C50      ..C182     .       3.11 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C61      ..C100     .       3.19 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C63      ..C100     .       3.17 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT432_ALERT_2_G Short Inter X...Y Contact  C65      ..C99      .       3.09 Ang.  
                                                      x,y,z  =      1_555 Check 
PLAT606_ALERT_4_G Solvent Accessible VOID(S) in  Crystal Structure          ! Info  
PLAT760_ALERT_1_G CIF Contains no Torsion Angles .................          ? Info  
PLAT790_ALERT_4_G Centre of Gravity not Within Unit-Cell: Resd.  #          6 Note  
              C6 H4 O6 S2                                                       
PLAT790_ALERT_4_G Centre of Gravity not Within Unit-Cell: Resd.  #          7 Note  
              C6 H4 O6 S2                                                       
PLAT794_ALERT_5_G Tentative Bond Valency for Co1       (III)     .       3.64 Info  
PLAT794_ALERT_5_G Tentative Bond Valency for Co2       (III)     .       3.54 Info  
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 ....         84 Info  
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............       3189 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]=       1.58 Note  
                1  0  0,   0  1  0,   0  0  1,                                  
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          2 Note  
                1  0  0,   1  1  1,                                             
PLAT930_ALERT_2_G FCF-based   Twin Law         [ 1 0 0] Est.d BASF       0.44 Check 
PLAT931_ALERT_5_G CIFcalcFCF  Twin Law ( 0 0 1)         Est.d BASF       0.54 Check 
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File         29 Note  
                1  0  1,   4  0  0,   0  1  3,   0 -1  3,   1  0  3,   0  0  3, 
                4  0  1,   0  3  0,   0 -3  0,  -2  0  1,  -2 -1  1,  -2  1  1, 
                0  0  2,   8  0  0,   2 -2  2,   3  0  0,   2  2  2,   2  1  0, 
               -2  0  2,  -4  0  1,   1 -3  0,   1  3  0,   1  1  1,   6  0  0, 
                1 -1  1,   0  0  5,  -2  2  2,   1  2  1,   1 -2  1,            
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        3.9 Low   
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      3.166 Note  
              Predicted wR2: Based on SigI**2 10.38 or SHELX Weight 31.68 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
   2 ALERT level B = A potentially serious problem, consider carefully
  36 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  84 ALERT level G = General information/check it is not something unexpected

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

If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via the web. If you wish to submit your CIF for publication in IUCrData you should upload your CIF via the web. If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site.

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

Datablock SS_6369 - ellipsoid plot

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