    No syntax errors found.                               CIF dictionary
    Please wait while processing ....                     Interpreting this report

Datablock: sads_h

`Bond precision:` | `C-C = 0.0124 A` | `Wavelength=1.54178`

`Cell:` | `a=22.9311(10)` | `b=22.9311(10)` | `c=27.2831(12)`
| `alpha=90` | `beta=90` | `gamma=120`
`Temperature:` | `120 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `12424.4(14)` | `12424.4(12)`
`Space group` | `P 61` | `P 61`
`Hall group` | `P 61` | `P 61`
`Moiety formula` | `2(C20 H21 Cl2 F3 N O8 S), 4(C22 H24 Cl2 F3 N O10 S), 2(C2 H3 O2` | `6(C22 H24 Cl2 F3 N O10 S), 3(H2 O)`
`Sum formula` | `C132 H150 Cl12 F18 N6 O63 S6` | `C132 H150 Cl12 F18 N6 O63 S6`
`Mr` | `3788.22` | `3788.23`
`Dx,g cm-3` | `1.519` | `1.519`
`Z` | `3` | `3`
`Mu (mm-1)` | `3.521` | `3.521`
`F000` | `5849.8` | `5850.0`
`F000'` | `5889.49` | ``
`h,k,lmax` | `28,28,33` | `27,27,33`
`Nref` | `16576[ 8473]` | `15162`
`Tmin,Tmax` | `0.400,0.348` | `0.535,0.745`
`Tmin'` | `0.302` | ``

`Correction method= # Reported T Limits: Tmin=0.535 Tmax=0.745 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 1.79/0.91` | `Theta(max)= 73.026`

`R(reflections)= 0.0531( 11483)` | `wR2(reflections)= 0.1498( 15162)`

`S = 1.064` | `Npar= 1439`

    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 A
    PLAT430_ALERT_2_A Short Inter D...A Contact  S13C     ..O11Z             2.78 Ang.

| Author Response: This is actually an intramolecular contact.

    Alert level B
    PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds ...............    0.01235 Ang.
    Alert level C
    PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax < 18) ........       5.71 Note
    PLAT215_ALERT_3_C Disordered Cl4       has ADP max/min Ratio .....        3.3 Note
    PLAT220_ALERT_2_C Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        3.5 Ratio
    PLAT222_ALERT_3_C Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range       10.0 Ratio
    PLAT234_ALERT_4_C Large Hirshfeld Difference S13C     --C2D              0.16 Ang.
    PLAT234_ALERT_4_C Large Hirshfeld Difference F29B     --C28B             0.20 Ang.
    PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of       C14C Check
    PLAT245_ALERT_2_C U(iso) H25C      Smaller than U(eq) N25C      by      0.031 Ang**2
    And 3 other PLAT245 Alerts
    PLAT245_ALERT_2_C U(iso) H33D      Smaller than U(eq) O33D      by      0.025 Ang**2
    PLAT245_ALERT_2_C U(iso) H32B      Smaller than U(eq) O32B      by      0.020 Ang**2
    PLAT245_ALERT_2_C U(iso) H33B      Smaller than U(eq) O33B      by      0.021 Ang**2
    PLAT331_ALERT_2_C Small Average Phenyl C-C Dist C14C     -C19C           1.37 Ang.
    PLAT411_ALERT_2_C Short Inter H...H Contact  H18C     ..H16Z             2.11 Ang.
    PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H12H     ..H12C             2.07 Ang.
    And 2 other PLAT413 Alerts
    PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H12H     ..H12O             2.06 Ang.
    PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H37B     ..H12D             2.00 Ang.
    PLAT414_ALERT_2_C Short Intra D-H..H-X       H8D      ..H34C             1.91 Ang.
    PLAT430_ALERT_2_C Short Inter D...A Contact  O22B     ..O1W              2.88 Ang.

| Author Response: This is actually an intramolecular contact.

    PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         16 Report
    PLAT915_ALERT_3_C No Flack x Check Done: Low Friedel Pair Coverage         86 %
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         83 Note
    PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...         28 Report
    PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
    PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)...     Please Check
    PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large       9.17 Why ?
    PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ...          2 Units
    PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records         13 Report
    PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records         29 Report
    PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          4 Report
    PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records         11 Report
    PLAT230_ALERT_2_G Hirshfeld Test Diff for   F26Z     --C28A      .        6.2 s.u.
    PLAT230_ALERT_2_G Hirshfeld Test Diff for   F29A     --C28A      .        5.2 s.u.
    PLAT242_ALERT_2_G Low    'MainMol' Ueq as Compared to Neighbors of       C28B Check
    PLAT242_ALERT_2_G Low    'MainMol' Ueq as Compared to Neighbors of       C28A Check
    PLAT300_ALERT_4_G Atom Site Occupancy of Cl2        Constrained at        0.5 Check
    And 83 other PLAT300 Alerts
    PLAT300_ALERT_4_G Atom Site Occupancy of Cl3        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of Cl4        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of Cl5        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of F29C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of F29D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of F30C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of F30D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of F31C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of F31D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O20C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O20D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O22C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O22D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O32C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O32D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O33C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O33D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O34C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O34D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O35C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O35D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O37C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of O37D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of N25C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of N25D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C2C        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C2D        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C3C        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C3D        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C4C        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C4D        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C5C        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C5D        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C6C        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C6D        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C7C        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C7D        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C8C        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C8D        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C9C        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C9D        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C21C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C21D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C23C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C23D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C28C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C28D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C36C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C36D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C38C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C38D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H4C        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H4D        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H5C        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H5D        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H6C        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H6D        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H7C        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H7D        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H8C        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H8D        Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H3CA       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H3CB       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H9CA       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H9CB       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H3DA       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H3DB       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H9DA       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H9DB       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H23A       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H23B       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H23C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H23D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H25C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H25D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H33C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H33D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H38A       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H38B       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H38C       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H38D       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H2WA       Constrained at        0.5 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of H2WB       Constrained at        0.5 Check
    PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )        77% Note
    And 2 other PLAT301 Alerts
    PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  2  )        21% Note
    PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  3  )        10% Note
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  4  )       100% Note
    And 4 other PLAT302 Alerts
    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  8  )       100% Note
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  9  )       100% Note
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd  4          2.28 Check
    And 6 other PLAT304 Alerts
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd  5          3.21 Check
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd  6          1.51 Check
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd  8          0.10 Check
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd  9          0.40 Check
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 10          0.50 Check
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ...... Resd 11          0.50 Check
    PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) .....        O1W Check
    PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) .....        O2W Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  S13C     ..C1Z              2.44 Ang.
    And 10 other PLAT432 Alerts
    PLAT432_ALERT_2_G Short Inter X...Y Contact  S13C     ..C1C              2.81 Ang.
    PLAT432_ALERT_2_G Short Inter X...Y Contact  S13C     ..C1D              2.83 Ang.
    PLAT432_ALERT_2_G Short Inter X...Y Contact  F30B     ..C36A             2.89 Ang.
    PLAT432_ALERT_2_G Short Inter X...Y Contact  O37C     ..C21B             2.88 Ang.
    PLAT432_ALERT_2_G Short Inter X...Y Contact  O37D     ..C21B             2.82 Ang.
    PLAT432_ALERT_2_G Short Inter X...Y Contact  O10D     ..C15C             2.95 Ang.
    PLAT432_ALERT_2_G Short Inter X...Y Contact  C14C     ..C1Z              2.91 Ang.
    PLAT432_ALERT_2_G Short Inter X...Y Contact  C14C     ..C1D              3.04 Ang.
    PLAT432_ALERT_2_G Short Inter X...Y Contact  C14C     ..C1C              3.16 Ang.
    PLAT432_ALERT_2_G Short Inter X...Y Contact  C15C     ..C1D              3.11 Ang.
    PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         20 Note
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          2 Note
                  C22 H24 Cl2 F3 N O10 S
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          3 Note
                  C22 H24 Cl2 F3 N O10 S
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          4 Note
                  C2 H3 O2
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          5 Note
                  C2 H3 O2
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          6 Note
                  C2 H3 O2
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          7 Note
                  H2 O
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          8 Note
                  O
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          9 Note
                  O
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #         10 Note
                  H
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #         11 Note
                  H
    PLAT791_ALERT_4_G Model has Chirality at C2A         (Chiral SPGR)          R Verify
    And 21 other PLAT791 Alerts
    PLAT791_ALERT_4_G Model has Chirality at C2B         (Chiral SPGR)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C4A         (Chiral SPGR)          S Verify
    PLAT791_ALERT_4_G Model has Chirality at C4B         (Chiral SPGR)          S Verify
    PLAT791_ALERT_4_G Model has Chirality at C4C         (Chiral SPGR)          S Verify
    PLAT791_ALERT_4_G Model has Chirality at C4D         (Chiral SPGR)          S Verify
    PLAT791_ALERT_4_G Model has Chirality at C5A         (Chiral SPGR)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C5B         (Chiral SPGR)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C5C         (Chiral SPGR)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C5D         (Chiral SPGR)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C6A         (Chiral SPGR)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C6B         (Chiral SPGR)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C6C         (Chiral SPGR)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C6D         (Chiral SPGR)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C7A         (Chiral SPGR)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C7B         (Chiral SPGR)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C7C         (Chiral SPGR)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C7D         (Chiral SPGR)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C8A         (Chiral SPGR)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C8B         (Chiral SPGR)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C8C         (Chiral SPGR)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C8D         (Chiral SPGR)          R Verify
    PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          ! Info
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        437 Note
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        193 Note
    PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          1 Info
       1 ALERT level A = Most likely a serious problem - resolve or explain
       1 ALERT level B = A potentially serious problem, consider carefully
      20 ALERT level C = Check. Ensure it is not caused by an omission or oversight
     163 ALERT level G = General information/check it is not something unexpected

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

It is advisable to 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 purpose of your study may justify the reported deviations and the more serious of these should normally 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. Publication of your CIF in IUCr journals A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E or IUCrData, you should make sure that full publication checks are run on the final version of your CIF prior to submission. Publication of your CIF in other journals Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 23/04/2018; check.def file version of 23/04/2018

Datablock sads_h - ellipsoid plot

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