checkCIF/PLATON report

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 PLAT084_ALERT_3_A High wR2 Value (i.e. > 0.25) ................... 0.46 Report PLAT910_ALERT_3_A Missing # of FCF Reflection(s) Below Theta(Min). 54 Note 1 0 0, 2 0 0, -1 1 0, 0 1 0, 1 1 0, 2 1 0, 0 2 0, 1 2 0, 2 2 0, -2 -2 1, -1 -2 1, 0 -2 1, -2 -1 1, -1 -1 1, 0 -1 1, 1 -1 1, -1 0 1, 0 0 1, 1 0 1, 2 0 1, -1 1 1, 0 1 1, 1 1 1, 2 1 1,

Alert level B PLAT026_ALERT_3_B Ratio Observed / Unique Reflections (too) Low .. 31% Check PLAT260_ALERT_2_B Large Average Ueq of Residue Including P1 0.319 Check

And 2 other PLAT260 Alerts

PLAT260_ALERT_2_B Large Average Ueq of Residue Including F5 0.422 Check PLAT260_ALERT_2_B Large Average Ueq of Residue Including F9 0.364 Check

PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W Check

And 6 other PLAT306 Alerts

PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O2W Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O3W Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O4W Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O5W Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O6W Check PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O7W Check

PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0249 Ang. PLAT369_ALERT_2_B Long C(sp2)-C(sp2) Bond C11 - C61 . 1.57 Ang. PLAT430_ALERT_2_B Short Inter D...A Contact O2W ..O213 . 2.69 Ang. x,y,z = 1_555 Check

And 4 other PLAT430 Alerts

PLAT430_ALERT_2_B Short Inter D...A Contact O4W ..O233 . 2.79 Ang. x,y,z = 1_555 Check PLAT430_ALERT_2_B Short Inter D...A Contact O5W ..O253 . 2.74 Ang. x,y,z = 1_555 Check PLAT430_ALERT_2_B Short Inter D...A Contact O6W ..O243 . 2.72 Ang. x,y,z = 1_555 Check PLAT430_ALERT_2_B Short Inter D...A Contact O7W ..O223 . 2.84 Ang. x,y,z = 1_555 Check

Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.144 THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5883 PLAT020_ALERT_3_C The Value of Rint is Greater Than 0.12 ......... 0.144 Report PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full value Low . 0.979 Why? PLAT082_ALERT_2_C High R1 Value .................................. 0.14 Report PLAT218_ALERT_3_C Constrained U(ij) Components(s) for O2W . 6 Check

And 5 other PLAT218 Alerts

PLAT218_ALERT_3_C Constrained U(ij) Components(s) for O3W . 6 Check PLAT218_ALERT_3_C Constrained U(ij) Components(s) for O4W . 6 Check PLAT218_ALERT_3_C Constrained U(ij) Components(s) for O5W . 6 Check PLAT218_ALERT_3_C Constrained U(ij) Components(s) for O6W . 6 Check PLAT218_ALERT_3_C Constrained U(ij) Components(s) for O7W . 6 Check

PLAT230_ALERT_2_C Hirshfeld Test Diff for N622 --C623 . 6.8 s.u.

And 5 other PLAT230 Alerts

PLAT230_ALERT_2_C Hirshfeld Test Diff for N632 --C633 . 5.8 s.u. PLAT230_ALERT_2_C Hirshfeld Test Diff for N652 --C653 . 5.9 s.u. PLAT230_ALERT_2_C Hirshfeld Test Diff for N662 --C654 . 5.1 s.u. PLAT230_ALERT_2_C Hirshfeld Test Diff for C11P --C12P . 5.8 s.u. PLAT230_ALERT_2_C Hirshfeld Test Diff for C623 --C624 . 5.5 s.u.

PLAT234_ALERT_4_C Large Hirshfeld Difference Fe1 --O11 . 0.16 Ang.

And 50 other PLAT234 Alerts

PLAT234_ALERT_4_C Large Hirshfeld Difference Fe2 PLAT234_ALERT_4_C Large Hirshfeld Difference Fe4 PLAT234_ALERT_4_C Large Hirshfeld Difference O14 PLAT234_ALERT_4_C Large Hirshfeld Difference O15 PLAT234_ALERT_4_C Large Hirshfeld Difference O16 PLAT234_ALERT_4_C Large Hirshfeld Difference N1P PLAT234_ALERT_4_C Large Hirshfeld Difference N2P PLAT234_ALERT_4_C Large Hirshfeld Difference N2P PLAT234_ALERT_4_C Large Hirshfeld Difference N3P PLAT234_ALERT_4_C Large Hirshfeld Difference N4P PLAT234_ALERT_4_C Large Hirshfeld Difference N5P PLAT234_ALERT_4_C Large Hirshfeld Difference N212 PLAT234_ALERT_4_C Large Hirshfeld Difference N242 PLAT234_ALERT_4_C Large Hirshfeld Difference N612 PLAT234_ALERT_4_C Large Hirshfeld Difference N642 PLAT234_ALERT_4_C Large Hirshfeld Difference N652 PLAT234_ALERT_4_C Large Hirshfeld Difference C2P PLAT234_ALERT_4_C Large Hirshfeld Difference C3P PLAT234_ALERT_4_C Large Hirshfeld Difference C5P PLAT234_ALERT_4_C Large Hirshfeld Difference C10P PLAT234_ALERT_4_C Large Hirshfeld Difference C11 PLAT234_ALERT_4_C Large Hirshfeld Difference C12 PLAT234_ALERT_4_C Large Hirshfeld Difference C12 PLAT234_ALERT_4_C Large Hirshfeld Difference C14 PLAT234_ALERT_4_C Large Hirshfeld Difference C14 PLAT234_ALERT_4_C Large Hirshfeld Difference C15 PLAT234_ALERT_4_C Large Hirshfeld Difference C15 PLAT234_ALERT_4_C Large Hirshfeld Difference C16P PLAT234_ALERT_4_C Large Hirshfeld Difference C20P PLAT234_ALERT_4_C Large Hirshfeld Difference C21 PLAT234_ALERT_4_C Large Hirshfeld Difference C22 PLAT234_ALERT_4_C Large Hirshfeld Difference C22P PLAT234_ALERT_4_C Large Hirshfeld Difference C23 PLAT234_ALERT_4_C Large Hirshfeld Difference C23P PLAT234_ALERT_4_C Large Hirshfeld Difference C24 PLAT234_ALERT_4_C Large Hirshfeld Difference C25 PLAT234_ALERT_4_C Large Hirshfeld Difference C26 PLAT234_ALERT_4_C Large Hirshfeld Difference C26 PLAT234_ALERT_4_C Large Hirshfeld Difference C29P PLAT234_ALERT_4_C Large Hirshfeld Difference C31 PLAT234_ALERT_4_C Large Hirshfeld Difference C32P PLAT234_ALERT_4_C Large Hirshfeld Difference C33P PLAT234_ALERT_4_C Large Hirshfeld Difference C35 PLAT234_ALERT_4_C Large Hirshfeld Difference C42 PLAT234_ALERT_4_C Large Hirshfeld Difference C43 PLAT234_ALERT_4_C Large Hirshfeld Difference C45 PLAT234_ALERT_4_C Large Hirshfeld Difference C53 PLAT234_ALERT_4_C Large Hirshfeld Difference C61 PLAT234_ALERT_4_C Large Hirshfeld Difference C64 PLAT234_ALERT_4_C Large Hirshfeld Difference C65 --N2P . 0.18 Ang. --N242 . 0.16 Ang. --C14 . 0.18 Ang. --C15 . 0.17 Ang. --C16 . 0.18 Ang. --C2P . 0.17 Ang. --C1 . 0.18 Ang. --C12P . 0.17 Ang. --C14P . 0.19 Ang. --C20P . 0.23 Ang. --C30P . 0.18 Ang. --C211 . 0.20 Ang. --C241 . 0.17 Ang. --C624 . 0.18 Ang. --C634 . 0.21 Ang. --C651 . 0.16 Ang. --C3P . 0.21 Ang. --C4P . 0.17 Ang. --C6P . 0.18 Ang. --C11P . 0.22 Ang. --C61 . 0.17 Ang. --C22 . 0.18 Ang. --C62 . 0.18 Ang. --C24 . 0.17 Ang. --C64 . 0.18 Ang. --C25 . 0.22 Ang. --C65 . 0.19 Ang. --C17P . 0.20 Ang. --C21P . 0.18 Ang. --C31 . 0.24 Ang. --C32 . 0.18 Ang. --C23P . 0.23 Ang. --C33 . 0.20 Ang. --C24P . 0.16 Ang. --C241 . 0.21 Ang. --C35 . 0.16 Ang. --C36 . 0.18 Ang. --C261 . 0.17 Ang. --C30P . 0.18 Ang. --C41 . 0.20 Ang. --C33P . 0.19 Ang. --C34P . 0.16 Ang. --C45 . 0.23 Ang. --C421 . 0.19 Ang. --C431 . 0.24 Ang. --C451 . 0.20 Ang. --C63 . 0.18 Ang. --C611 . 0.17 Ang. --C641 . 0.21 Ang. --C651 . 0.18 Ang.

PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of Fe7 Check

And 15 other PLAT241 Alerts

PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O233 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C10P Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C15 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C16P Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C22P Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C41 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C52 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C53 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C54 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C211 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C613 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C623 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C633 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C653 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C663 Check

PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of O1 Check

And 18 other PLAT242 Alerts

PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of O2 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of O3 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of O4 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of O5 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of O7 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of O8 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of N212 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of N632 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of N652 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of N662 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C3P Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C9P Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C26P Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C36P Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C42 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C44 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C51 Check PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C624 Check

PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors of C2 Check

And 3 other PLAT243 Alerts

PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors of C4 Check PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors of C6 Check PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors of B1 Check

PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C17 Check PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C3 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including Fe1 0.149 Check

And 11 other PLAT260 Alerts

PLAT260_ALERT_2_C Large Average Ueq of Residue Including N1 0.223 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including N2 0.218 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including F1 0.257 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including F13 0.297 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O1W 0.248 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O2W 0.209 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O3W 0.240 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O4W 0.249 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O5W 0.180 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O6W 0.213 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O7W 0.183 Check

PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C633 - C634 . 1.39 Ang. PLAT362_ALERT_2_C Short C(sp3)-C(sp2) Bond C61 - C611 . 1.41 Ang. PLAT362_ALERT_2_C Short C(sp3)-C(sp2) Bond C62 - C621 . 1.38 Ang. PLAT363_ALERT_2_C Long C(sp3)-C(sp2) Bond C42 - C421 . 1.64 Ang. PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C9P - C10P . 1.21 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C10P - C11P . 1.54 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C12 - C62 . 1.54 Ang. PLAT420_ALERT_2_C D-H Bond Without Acceptor N642 --H642 . Please Check PLAT430_ALERT_2_C Short Inter D...A Contact O3W ..O263 . 2.86 Ang. x,y,z = 1_555 Check PLAT431_ALERT_2_C Short Inter HL..A Contact F3 ..O1W . 2.77 Ang. x,y,z = 1_555 Check PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -17.077 Report PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -0.044 Report PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.588 489 Report -2 1 0, 19 5 0, -2 11 0, -6 12 0, -5 12 0, -4 12 0, -3 12 0, -2 12 0, -7 13 0, -6 13 0, -5 13 0, -4 13 0, -3 13 0, -2 13 0, -1 13 0, -5 14 0, -4 14 0, -3 14 0, -2 14 0, -1 14 0, -4 15 0, -3 15 0, -2 15 0, -1 15 0, 0 15 0, -3 16 0, -2 16 0, -1 16 0, 0 16 0, -1 17 0, 0 17 0, 1 17 0, 1 18 0, 16 18 0, -16-18 1, -1-18 1, -1-17 1, 0-17 1, 1-17 1, 0-16 1, 1-16 1, 2-16 1, 3-16 1, 0-15 1, 1-15 1, 2-15 1, 3-15 1, 4-15 1, 1-14 1, 2-14 1, 3-14 1, 4-14 1, 5-14 1, 1-13 1, 2-13 1, 3-13 1, 4-13 1, 5-13 1, 6-13 1, 7-13 1, 2-12 1, 3-12 1, 4-12 1, 5-12 1, -19 -6 1, 12 -1 1, 3 0 1, 19 5 1, -3 11 1, -2 11 1, -8 12 1, -6 12 1, -5 12 1, -4 12 1, -3 12 1, -2 12 1, -7 13 1, -6 13 1, -5 13 1, -4 13 1, -3 13 1, -2 13 1, -1 13 1, -5 14 1, -4 14 1, -3 14 1, -2 14 1, -1 14 1, -4 15 1, -3 15 1, -2 15 1, -1 15 1, 0 15 1, -3 16 1, -2 16 1, -1 16 1, PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) . 6 Check PLAT934_ALERT_3_C Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 1 Check 2 -1 6, PLAT975_ALERT_2_C Check Calcd Resid. Dens. 0.63Ang From O4W . 1.02 eA-3

And 3 other PLAT975 Alerts

PLAT975_ALERT_2_C Check Calcd Resid. Dens. 0.41Ang From O7W . 0.58 eA-3 PLAT975_ALERT_2_C Check Calcd Resid. Dens. 0.60Ang From O7W . 0.54 eA-3 PLAT975_ALERT_2_C Check Calcd Resid. Dens. 0.56Ang From O2W . 0.45 eA-3

Alert level G 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:C136 H151 B4 F22 Fe7 N26 O27 P1 Atom count from the _atom_site data: C106 H121 B4 F22 Fe7 N20 O27 P1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C136 H151 B4 F22 Fe7 N26 O27 P TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 272.00 212.00 60.00 H 302.00 242.00 60.00 B 8.00 8.00 0.00 F 44.00 44.00 0.00 Fe 14.00 14.00 0.00 N 52.00 40.00 12.00 O 54.00 54.00 0.00 P 2.00 2.00 0.00 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 33 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 179 Report PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 12 Report H1 H2 H3 H4 H5 H6 H612 H622 H632 H642 H652 H662 PLAT041_ALERT_1_G Calc. and Reported SumFormula Strings Differ Please Check Calc: C106 H121 B4 F22 Fe7 N20 O27 P Rep.: C136 H151 B4 F22 Fe7 N26 O27 P PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check Calc: C96 H111 Fe7 N18 O20, F6 P, 2(C5 H5 N), 4(B F4), 7(O) Rep.: C96 H111 Fe7 N18 O20, F6 P, 4(B F4), 7(O), 2(C 5 H5 N), 6[C5H5N] PLAT051_ALERT_1_G Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 1.59 % PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large 0.20 Report 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 4 Report PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records 2 Report PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records 14 Report PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 7 Report PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records 3 Report PLAT187_ALERT_4_G The CIF-Embedded .res File Contains RIGU Records 5 Report PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used 0.2000 Report PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used 0.2000 Report PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used 0.0400 Report

And 6 other PLAT191 Alerts

PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used 0.0400 Report PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used 0.0400 Report PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used 0.0400 Report PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used 0.0400 Report PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used 0.0400 Report PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used 0.0400 Report

PLAT231_ALERT_4_G Hirshfeld Test (Solvent) P1 --F18 . 7.2 s.u.

And 3 other PLAT231 Alerts

PLAT231_ALERT_4_G Hirshfeld Test (Solvent) P1 --F19 . 12.8 s.u. PLAT231_ALERT_4_G Hirshfeld Test (Solvent) P1 --F21 . 6.8 s.u. PLAT231_ALERT_4_G Hirshfeld Test (Solvent) P1 --F22 . 12.0 s.u.

PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 --O5 . 7.7 s.u.

And 14 other PLAT232 Alerts

PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 --O253 . 5.7 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 --N212 . 8.8 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe2 --O7 . 6.8 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe3 --O1 . 9.5 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe4 --O4 . 7.6 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe4 --O8 . 11.2 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe4 --O14 . 15.0 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe5 --O3 . 9.8 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe6 --O8 . 6.2 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe6 --O243 . 6.5 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe7 --O1 . 6.0 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe7 --O2 . 6.8 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe7 --O3 . 12.7 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe7 --O5 . 10.8 s.u.

PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of P1 Check

And 2 other PLAT244 Alerts

PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of B3 Check PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of B4 Check

PLAT300_ALERT_4_G Atom Site Occupancy of H612 Constrained at 0.5 Check

And 5 other PLAT300 Alerts

PLAT300_ALERT_4_G Atom Site Occupancy of H622 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H632 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H642 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H652 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H662 Constrained at 0.5 Check

PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C451 Check PLAT414_ALERT_2_G Short Intra D-H..H-X H61A ..H612 . 2.14 Ang. x,y,z = 1_555 Check

And 3 other PLAT414 Alerts

PLAT414_ALERT_2_G Short Intra D-H..H-X H63F ..H642 . 2.07 Ang. x,y,z = 1_555 Check PLAT414_ALERT_2_G Short Intra D-H..H-X H64B ..H642 . 1.92 Ang. x,y,z = 1_555 Check PLAT414_ALERT_2_G Short Intra D-H..H-X H66A ..H662 . 2.10 Ang. x,y,z = 1_555 Check

PLAT432_ALERT_2_G Short Inter X...Y Contact F2 ..C7 . 2.78 Ang. x,y,z = 1_555 Check PLAT432_ALERT_2_G Short Inter X...Y Contact F5 ..C5 . 2.93 Ang. 1+x,y,z = 1_655 Check PLAT432_ALERT_2_G Short Inter X...Y Contact O4W ..C654 . 2.90 Ang. x,y,z = 1_555 Check PLAT606_ALERT_4_G Solvent Accessible VOID(S) in Structure ........ ! Info PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 Note C5 H5 N

And 3 other PLAT790 Alerts

PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 4 Note C5 H5 N PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 5 Note B F4 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 7 Note B F4

PLAT794_ALERT_5_G Tentative Bond Valency for Fe1 (III) . 3.10 Info

And 6 other PLAT794 Alerts

PLAT794_ALERT_5_G Tentative Bond Valency for Fe2 (III) . 3.14 Info PLAT794_ALERT_5_G Tentative Bond Valency for Fe3 (III) . 3.36 Info PLAT794_ALERT_5_G Tentative Bond Valency for Fe4 (III) . 2.99 Info PLAT794_ALERT_5_G Tentative Bond Valency for Fe5 (III) . 3.17 Info PLAT794_ALERT_5_G Tentative Bond Valency for Fe6 (III) . 3.35 Info PLAT794_ALERT_5_G Tentative Bond Valency for Fe7 (III) . 3.73 Info

PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 1523 Note PLAT868_ALERT_4_G ALERTS Due to the Use of _smtbx_masks Suppressed ! Info PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 6 Note 3 1 3, -3 -2 3, 3 0 1, -2 1 0, -5 -4 2, 3 5 11, PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ........... 3.9 Low PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ........... 3.38 Note Predicted wR2: Based on SigI**2 13.71 or SHELX Weight 40.14 PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 0 Info

2 ALERT level A = Most likely a serious problem - resolve or explain 18 ALERT level B = A potentially serious problem, consider carefully 140 ALERT level C = Check. Ensure it is not caused by an omission or oversight 80 ALERT level G = General information/check it is not something unexpected 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 112 ALERT type 2 Indicator that the structure model may be wrong or deficient 30 ALERT type 3 Indicator that the structure quality may be low 84 ALERT type 4 Improvement, methodology, query or suggestion 9 ALERT type 5 Informative message, check

`Cell:`	`a=17.1685(11)`	`b=17.3485(11)`	`c=29.534(2)`
	`alpha=86.396(6)`	`beta=76.716(5)`	`gamma=60.913(4)`
`Temperature:`	`153 K`

	`Calculated`	`Reported`
`Volume`	`7469.2(9)`	`7469.2(9)`
`Space group`	`P -1`	`P -1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C96 H111 Fe7 N18 O20, F6 P, 2(C5 H5 N), 4(B F4), 7(O) [+ solven`	`C96 H111 Fe7 N18 O20, F6 P, 4(B F4), 7(O), 2(C5 H5 N), 6[C5H5N]`
`Sum formula`	`C106 H121 B4 F22 Fe7 N20 O27 P [+ solvent]`	`C136 H151 B4 F22 Fe7 N26 O27 P`
`Mr`	`2990.40`	`3464.98`
`Dx,g cm-3`	`1.330`	`1.541`
`Z`	`2`	`2`
`Mu (mm-1)`	`6.220`	`6.320`
`F000`	`3056.0`	`3560.0`
`F000'`	`3051.57`
`h,k,lmax`	`20,20,34`	`20,20,34`
`Nref`	`25490`	`24944`
`Tmin,Tmax`	`0.218,0.265`	`0.098,1.000`
`Tmin'`	`0.099`