No syntax errors found. CIF dictionary Please wait while processing .... Interpreting this report Datablock: fs1098-1_auto Bond precision: C-C = 0.0032 A Wavelength=0.71073 Cell: a=15.3814(3) b=10.4079(2) c=20.9108(4) alpha=90 beta=106.894(2) gamma=90 Temperature: 170 K Calculated Reported Volume 3203.10(11) 3203.10(11) Space group P 21/n P 1 21/n 1 Hall group -P 2yn -P 2yn Moiety formula 4(C29 H30 N O6 P Pd S), 4(C D2 Cl2), C Cl2 C29 H30 N O6 P Pd S, C Cl2 D2, 0.25(C Cl2) Sum formula C121 H120 D8 Cl10 N4 O24 P4 Pd4 S4 C30.25 H30 Cl2.50 D2 N O6 P Pd S Mr 3062.51 765.63 Dx,g cm-3 1.588 1.588 Z 1 4 Mu (mm-1) 0.947 0.947 F000 1552.0 1552.0 F000' 1550.96 h,k,lmax 22,14,29 21,14,29 Nref 9838 9676 Tmin,Tmax 0.705,0.820 0.919,1.000 Tmin' 0.691 Correction method= # Reported T Limits: Tmin=0.919 Tmax=1.000 AbsCorr = MULTI-SCAN Data completeness= 0.984 Theta(max)= 30.591 R(reflections)= 0.0306( 8541) wR2(reflections)= 0.0821( 9676) S = 1.078 Npar= 426 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 PLAT260_ALERT_2_C Large Average Ueq of Residue Including Cl1 0.111 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including Cl 0.142 Check Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 3 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 3 Report PLAT012_ALERT_1_G No _shelx_res_checksum Found in CIF ...... Please Check PLAT042_ALERT_1_G Calc. and Reported Moiety Formula Strings Differ Please Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.25 Check PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 2 Report PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 6 Report PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records 1 Report PLAT300_ALERT_4_G Atom Site Occupancy of Cl1 Constrained at 0.5 Check And 12 other PLAT300 Alerts More ... PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2 ) 100% Note And 2 other PLAT302 Alerts More ... PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 2 ) 2.50 Check And 2 other PLAT304 Alerts More ... PLAT432_ALERT_2_G Short Inter X...Y Contact C00S ..C 2.72 Ang. 3/2-x,1/2+y,1/2-z = 2_655 Check PLAT432_ALERT_2_G Short Inter X...Y Contact C015 ..C 2.25 Ang. 3/2-x,1/2+y,1/2-z = 2_655 Check PLAT432_ALERT_2_G Short Inter X...Y Contact C017 ..C 2.72 Ang. 3/2-x,1/2+y,1/2-z = 2_655 Check PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 76 Note PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group # 13 Check PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 Note C D2 Cl2 PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 13 Note PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 2 Note 0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 3 ALERT level C = Check. Ensure it is not caused by an omission or oversight 35 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 25 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check