PLATON report Datablock: BiPyPNO_1

checkCIF/PLATON report Structure factors have been supplied for datablock(s) BiPyPNO_1 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. No syntax errors found.

CIF dictionary

Interpreting this report

Datablock: BiPyPNO_1 Bond precision: Cell: Temperature:

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’

C-C = 0.0030 A a=13.3605(3) alpha=90 120 K

Wavelength=1.54184 b=27.0734(7) beta=107.685(2)

c=15.6463(3) gamma=90

Calculated Reported 5392.0(2) 5392.0(2) P 21/n P 1 21/n 1 -P 2yn -P 2yn C40 H48 O8, C13 H14 N2 O2, C13 H14 N2 O2, C H4 O, C40 C H4 O H48 O8 C54 H66 N2 O11 C54 H66 N2 O11 919.09 919.08 1.132 1.132 4 4 0.637 0.637 1968.0 1968.0 1974.07 15,32,18 16,33,19 9553 9535 0.926,0.973 0.840,1.000 0.914

Correction method= # Reported T Limits: Tmin=0.840 Tmax=1.000 AbsCorr = GAUSSIAN Data completeness= 0.998

Theta(max)= 66.734

R(reflections)= 0.0477( 6827)

wR2(reflections)= 0.1210( 9535)

S = 0.983

Npar= 644

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 PLAT420_ALERT_2_B D-H Without Acceptor

O6

--

H6

...

Please Check

Author Response: Potential acceptor atom is masked due to disorder

Alert level C PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.596

6.726 Check 18 Report

Alert level G PLAT002_ALERT_2_G PLAT003_ALERT_2_G PLAT007_ALERT_5_G PLAT042_ALERT_1_G PLAT172_ALERT_4_G PLAT186_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT300_ALERT_4_G PLAT301_ALERT_3_G PLAT302_ALERT_4_G PLAT304_ALERT_4_G PLAT304_ALERT_4_G PLAT606_ALERT_4_G PLAT720_ALERT_4_G PLAT860_ALERT_3_G PLAT868_ALERT_4_G PLAT909_ALERT_3_G PLAT933_ALERT_2_G PLAT953_ALERT_1_G PLAT954_ALERT_1_G

Number of Distance or Angle Restraints on AtSite Number of Uiso or Uij Restrained non-H Atoms ... Number of Unrefined Donor-H Atoms .............. Calc. and Reported MoietyFormula Strings Differ The CIF-Embedded .res File Contains DFIX Records The CIF-Embedded .res File Contains ISOR Records Atom Site Occupancy of >C36 is Constrained at Atom Site Occupancy of H35A is Constrained at Atom Site Occupancy of >H35B is Constrained at Atom Site Occupancy of >H36A is Constrained at Atom Site Occupancy of >H36B is Constrained at Atom Site Occupancy of >H36C is Constrained at Atom Site Occupancy of H1SB is Constrained at Atom Site Occupancy of >H1SC is Constrained at Atom Site Occupancy of