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checkCIF/PLATON report

No syntax errors found. CIF dictionary Interpreting this report

Datablock: sad
Bond precision: Cell: Temperature: C-C = 0.0109 A Wavelength=0.71073 b=11.749(4) beta=82.085(5) c=24.284(9) gamma=81.574(6)

a=10.137(4) alpha=80.265(5) 203 K Calculated 2800.8(18) P -1 -P 1 C28 H46 O5 Si C28 H46 O5 Si 490.74 1.164 4 0.118 1072.0 1072.79 11,13,26 8029 0.979,0.988 0.977

Volume Space group Hall group Moiety formula Sum formula Mr Dx,g cm-3 Z Mu (mm-1) F000 F000 h,k,lmax Nref Tmin,Tmax Tmin

Reported 2800.7(18) P-1 ? ? C28 H46 O5 Si 490.74 1.164 4 0.118 1072.0 11,13,26 7996 0.977,0.988

Correction method= MULTI-SCAN Data completeness= 0.996 R(reflections)= 0.0878( 3112) S = 0.948 Theta(max)= 23.250 wR2(reflections)= 0.2421( 7996)

Npar= 615

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
PLAT220_ALERT_2_A Large Non-Solvent C PLAT222_ALERT_3_A Large Non-Solvent H PLAT412_ALERT_2_A Short Intra XH3 .. XHn Ueq(max)/Ueq(min) ... Ueq(max)/Ueq(min) ... H33C .. H31D .. 5.45 Ratio 5.47 Ratio 1.26 Ang.

Alert level B

RINTA01_ALERT_3_B The value of Rint is greater than 0.18 Rint given 0.185 THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5554 PLAT020_ALERT_3_B The value of Rint is greater than 0.12 ......... 0.19 PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low .... 39 Perc. PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 6 PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 11 PLAT413_ALERT_2_B Short Inter XH3 .. XHn H20A .. H31F .. 2.09 Ang. PLAT413_ALERT_2_B Short Inter XH3 .. XHn H22B .. H53E .. 1.91 Ang. PLAT432_ALERT_2_B Short Inter X...Y Contact C28 .. C53A .. 2.90 Ang.

Alert level C
PLAT220_ALERT_2_C PLAT242_ALERT_2_C PLAT242_ALERT_2_C PLAT395_ALERT_2_C PLAT412_ALERT_2_C PLAT195_ALERT_1_C PLAT196_ALERT_1_C PLAT234_ALERT_4_C PLAT234_ALERT_4_C PLAT234_ALERT_4_C PLAT234_ALERT_4_C PLAT234_ALERT_4_C Large Non-Solvent C Ueq(max)/Ueq(min) ... Check Low Ueq as Compared to Neighbors for Check Low Ueq as Compared to Neighbors for Deviating X-O-Y Angle from 120 Deg for O6 Short Intra XH3 .. XHn H40A .. H31E .. Missing _cell_measurement_theta_max datum .... Missing _cell_measurement_theta_min datum .... Large Hirshfeld Difference C32 -- C33 .. Large Hirshfeld Difference C7 -- C9 .. Large Hirshfeld Difference C14 -- C21 .. Large Hirshfeld Difference C15 -- C16 .. Large Hirshfeld Difference C15 -- C26 .. 2.68 O5 C7 143.70 1.87 ? ? 0.18 0.21 0.16 0.15 0.19 Ratio

Deg. Ang.

Ang. Ang. Ang. Ang. Ang.

Alert level G
PLAT301_ALERT_3_G PLAT860_ALERT_3_G PLAT066_ALERT_1_G PLAT720_ALERT_4_G PLAT793_ALERT_4_G PLAT793_ALERT_4_G PLAT793_ALERT_4_G PLAT793_ALERT_4_G PLAT793_ALERT_4_G PLAT793_ALERT_4_G PLAT793_ALERT_4_G Note Main Residue Disorder .................... Note: Number of Least-Squares Restraints ....... Predicted and Reported Transmissions Identical . Number of Unusual/Non-Standard Labels .......... The Model has Chirality at C10 (Verify) .... The Model has Chirality at C14 (Verify) .... The Model has Chirality at C21 (Verify) .... The Model has Chirality at C38 (Verify) .... The Model has Chirality at C42 (Verify) .... The Model has Chirality at C43 (Verify) .... The Model has Chirality at C49 (Verify) .... 12.00 Perc. 55 ? 3 S R S R S S R

3 9 12 11 3 11 8 13 0

ALERT ALERT ALERT ALERT ALERT ALERT ALERT ALERT ALERT

level level level level type type type type type 1 2 3 4 5

A B C G

= = = =

In general: serious problem Potentially serious problem Check and explain General alerts; check

CIF construction/syntax error, inconsistent or missing data Indicator that the structure model may be wrong or deficient Indicator that the structure quality may be low Improvement, methodology, query or suggestion Informative message, check

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, 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 25/02/2009; check.def file version of 25/02/2009

Datablock sad - ellipsoid plot

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