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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:C108 H184 Cu2 N24 O135 P2 W24 Atom count from the _atom_site data: C108 H72 Cu2 N24 O95 P2 W24 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 1 From the CIF: _chemical_formula_sum C108 H184 Cu2 N24 O135 P2 W24 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 108.00 108.00 0.00 H 184.00 72.00 112.00 Cu 2.00 2.00 0.00 N 24.00 24.00 0.00 O 135.00 95.00 40.00 P 2.00 2.00 0.00 W 24.00 24.00 0.00 |
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