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ziselantian

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1 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        411     
The number of restraints is reported as 411, but no details about these restraints were given in the _refine_special_details section of the cif file. This information can also be provided by making use of the restraint CIF dictionary items. This is not a RSC requirement, however please consider adding all information about restraints and constraints to the cif - this makes the file much more useful for future readers.
2 FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C62 H118 Mn4 N2 O28 Pr2
            Atom count from the _atom_site data:  C62 H114 Mn4 N2 O28 Pr2
The observed and reported sum formulae running CHECKCIF are not identical. Please amend.
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3 The crystal size is reported as 0.55 x 0.3 x 0.1 mm^3. A very large crystal was used for this experiment.
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4 The reported value of ¦Ì is 2.392.
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5 Please also restrain the angles at the tert. butyl groups in this structure.. They are now e.g.:
>
>    Angle (C61-C59-C62): CIF: 104(2) Actual: 103.781
>    Angle (C61-C59-C60): CIF: 117(3) Actual: 116.767
>    Angle (C60-C59-C62): CIF: 99(2) Actual: 99.114
>    Angle (C27-C24-C25): CIF: 114.1(16) Actual: 114.473
>    Angle (C27-C24-C26): CIF: 107.5(15) Actual: 107.460
>    Angle (C26-C24-C25): CIF: 102.5(15) Actual: 102.519
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ziselantian

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