No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 221
Bond precision: C-C = 0.0004 A Wavelength=0.71073
Cell: a=10.0572(2) b=10.07258(17) c=10.99430(19)
alpha=90 beta=97.3011(17) gamma=90
Temperature: 104 K
Calculated Reported
Volume 1104.71(3) 1104.72(3)
Space group P 2/n P 1 2/n 1
Hall group -P 2yac -P 2yac
Moiety formula 2(C5 H13 N8), C O3, 2(H2 O) C0.5 O1.5, H2 O, C5 H13 N8
Sum formula C11 H30 N16 O5 C5.5 H15 N8 O2.5
Mr 466.51 233.23
Dx,g cm-3 1.403 1.402
Z 2 4
Mu (mm-1) 0.112 0.112
F000 496.0 496.0
F000' 496.17
h,k,lmax 22,22,24 22,22,24
Nref 12708 12692
Tmin,Tmax 0.976,0.991 0.981,0.993
Tmin' 0.971
Correction method= # Reported T Limits: Tmin=0.981 Tmax=0.993 AbsCorr = GAUSSIAN
Data completeness= 0.999 Theta(max)= 52.150
R(reflections)= 0.0396( 10044) wR2(reflections)= 0.0654( 12692)
S = 1.062 Npar= 281

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 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check Calc: C11 H30 N16 O5 Rep.: C5.5 H15 N8 O2.5 PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ Please Check Calc: 2(C5 H13 N8), C O3, 2(H2 O) Rep.: C0.5 O1.5, H2 O, C5 H13 N8 PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 10.301 Check PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 2.247 Check PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 13 Report 2 1 0, 3 1 0, 0 3 0, 3 0 1, -2 1 1, 1 1 1, 3 1 1, 2 0 2, -2 1 2, -1 1 2, 1 1 2, 5 0 3, -1 2 3, PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 7 Note 2 1 0, 3 1 0, 3 0 1, 3 1 1, 2 0 2, 5 0 3, -1 2 3,
Alert level G PLAT019_ALERT_1_G _diffrn_measured_fraction_theta_full/*_max < 1.0 0.994 Report PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.500 Check PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters 1 Info PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]= 2.59 Note 0 1 0, PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 3 Note PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ........... 1.873 Note Predicted wR2: Based on SigI**2 3.49 or SHELX Weight 6.16 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 2 Info PLAT979_ALERT_1_G NoSpherA2 Scattering Factors Used .............. Please Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 9 ALERT level G = General information/check it is not something unexpected 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 2 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. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.


PLATON version of 20/06/2026; check.def file version of 19/06/2026
Datablock 221 - ellipsoid plot


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