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Acta Cryst. (2001). E57, i98-i100 [ doi:10.1107/S1600536801017561 ]
Online 20 October 2001
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif){kind=small}
(Hg-O) = 0.008 ÅNo syntax errors found ADDSYM reports no extra symmetry PLATON alerts of the form PLAT_7?? have been detected for an inorganic structure. These tests are under development for inorganics and comments are welcomed. It is not necessary to supply a data validation response form for these alerts at this time.Alert Level A:
DIFF_020 Alert A _diffrn_standards_interval_count and _diffrn_standards_interval_time are missing. Number of measurements between standards or time (min) between standards. DIFF_022 Alert A _diffrn_standards_decay_% is missing Percentage decrease in standards intensity. PLAT_701 Alert A Bond Calc 6.749(6), Rep 2.123(6), Dev. 771.00 Sigma HG1 -O1 1.555 5.555 PLAT_701 Alert A Bond Calc 6.60(2), Rep 2.473(19), Dev. 206.35 Sigma HG1 -O3B 1.555 6.565 PLAT_701 Alert A Bond Calc 6.42(2), Rep 2.750(18), Dev. 183.50 Sigma HG1 -O3A 1.555 6.565 PLAT_701 Alert A Bond Calc 5.92(2), Rep 2.836(17), Dev. 154.20 Sigma HG1 -O2A 1.555 6.565 PLAT_701 Alert A Bond Calc 4.362(7), Rep 2.070(7), Dev. 327.43 Sigma HG2 -O1 1.555 5.655 PLAT_701 Alert A Bond Calc 3.50(3), Rep 2.647(15), Dev. 28.43 Sigma HG2 -O2A 1.555 5.655 PLAT_701 Alert A Bond Calc 8.17(2), Rep 2.657(18), Dev. 275.65 Sigma HG2 -O3A 1.555 6.555 PLAT_701 Alert A Bond Calc 2.962(18), Rep 2.775(16), Dev. 10.39 Sigma HG2 -O2B 1.555 6.655 PLAT_701 Alert A Bond Calc 8.21(2), Rep 2.96(2), Dev. 262.50 Sigma HG2 -O3B 1.555 6.555 PLAT_701 Alert A Bond Calc 2.78(3), Rep 2.961(17), Dev. 6.03 Sigma HG2 -O2B 1.555 5.655 PLAT_701 Alert A Bond Calc 3.67(2), Rep 1.451(15), Dev. 110.95 Sigma S -O2B 1.555 6.555 PLAT_701 Alert A Bond Calc 5.73(2), Rep 1.461(19), Dev. 213.45 Sigma S -O3B 1.555 6.555 PLAT_701 Alert A Bond Calc 5.79(2), Rep 1.491(19), Dev. 214.95 Sigma S -O3A 1.555 6.555 PLAT_701 Alert A Bond Calc 4.11(2), Rep 1.523(16), Dev. 129.35 Sigma S -O2A 1.555 6.555 PLAT_701 Alert A Bond Calc 8.6348(9), Rep 3.3828(16), Dev. 5835.56 Sigma S -HG1 1.555 6.665 PLAT_701 Alert A Bond Calc 6.749(6), Rep 2.123(6), Dev. 771.00 Sigma O1 -HG1 1.555 5.555 PLAT_701 Alert A Bond Calc 7.202(18), Rep 2.836(17), Dev. 242.56 Sigma O2A -HG1 1.555 6.665 PLAT_701 Alert A Bond Calc 7.720(18), Rep 3.528(16), Dev. 232.89 Sigma O2B -HG1 1.555 6.665 PLAT_701 Alert A Bond Calc 8.764(19), Rep 2.750(18), Dev. 316.53 Sigma O3A -HG1 1.555 6.665 PLAT_701 Alert A Bond Calc 8.388(19), Rep 2.473(19), Dev. 311.32 Sigma O3B -HG1 1.555 6.665 PLAT_702 Alert A Angle Calc 108.0(2), Rep 169.72(6), Dev. 308.60 Sigma O1 -HG1 -O1 2.665 1.555 5.555 PLAT_702 Alert A Angle Calc 56.8(4), Rep 96.8(5), Dev. 100.00 Sigma O1 -HG1 -O2A 5.555 1.555 1.555 PLAT_702 Alert A Angle Calc 134.6(3), Rep 86.2(5), Dev. 161.33 Sigma O1 -HG1 -O3B 2.665 1.555 6.565 PLAT_702 Alert A Angle Calc 117.4(2), Rep 97.4(5), Dev. 100.00 Sigma O1 -HG1 -O3B 5.555 1.555 6.565 PLAT_702 Alert A Angle Calc 119.0(5), Rep 142.3(6), Dev. 46.60 Sigma O2A -HG1 -O3B 1.555 1.555 6.565 PLAT_702 Alert A Angle Calc 43.4(4), Rep 80.3(4), Dev. 92.25 Sigma O1 -HG1 -O2B 5.555 1.555 1.555 PLAT_702 Alert A Angle Calc 111.7(5), Rep 151.1(6), Dev. 78.80 Sigma O3B -HG1 -O2B 6.565 1.555 1.555 PLAT_702 Alert A Angle Calc 49.2(4), Rep 82.8(4), Dev. 84.00 Sigma O1 -HG1 -O3A 5.555 1.555 4.556 PLAT_702 Alert A Angle Calc 122.1(6), Rep 118.3(7), Dev. 6.33 Sigma O3B -HG1 -O3A 6.565 1.555 4.556 PLAT_702 Alert A Angle Calc 48.1(4), Rep 90.8(4), Dev. 106.75 Sigma O1 -HG1 -O3B 5.555 1.555 4.556 PLAT_702 Alert A Angle Calc 131.9(6), Rep 123.0(6), Dev. 14.83 Sigma O3B -HG1 -O3B 6.565 1.555 4.556 PLAT_702 Alert A Angle Calc 113.88(13), Rep 77.2(2), Dev. 282.15 Sigma O1 -HG1 -O1 5.555 1.555 1.555 PLAT_702 Alert A Angle Calc 48.6(2), Rep 72.6(5), Dev. 120.00 Sigma O3B -HG1 -O1 6.565 1.555 1.555 PLAT_702 Alert A Angle Calc 137.0(3), Rep 78.8(4), Dev. 194.00 Sigma O1 -HG1 -O3A 2.665 1.555 6.565 PLAT_702 Alert A Angle Calc 114.9(2), Rep 105.1(4), Dev. 49.00 Sigma O1 -HG1 -O3A 5.555 1.555 6.565 PLAT_702 Alert A Angle Calc 115.6(5), Rep 138.2(6), Dev. 45.20 Sigma O2A -HG1 -O3A 1.555 1.555 6.565 PLAT_702 Alert A Angle Calc 3.6(3), Rep 7.7(7), Dev. 13.67 Sigma O3B -HG1 -O3A 6.565 1.555 6.565 PLAT_702 Alert A Angle Calc 108.1(5), Rep 150.1(5), Dev. 84.00 Sigma O2B -HG1 -O3A 1.555 1.555 6.565 PLAT_702 Alert A Angle Calc 122.9(6), Rep 119.5(5), Dev. 5.67 Sigma O3A -HG1 -O3A 4.556 1.555 6.565 PLAT_702 Alert A Angle Calc 132.7(6), Rep 122.8(6), Dev. 16.50 Sigma O3B -HG1 -O3A 4.556 1.555 6.565 PLAT_702 Alert A Angle Calc 46.5(2), Rep 73.9(4), Dev. 137.00 Sigma O1 -HG1 -O3A 1.555 1.555 6.565 PLAT_702 Alert A Angle Calc 123.7(3), Rep 99.2(4), Dev. 81.67 Sigma O1 -HG1 -O2A 2.665 1.555 6.565 PLAT_702 Alert A Angle Calc 124.7(3), Rep 76.7(4), Dev. 160.00 Sigma O1 -HG1 -O2A 5.555 1.555 6.565 PLAT_702 Alert A Angle Calc 137.7(4), Rep 170.2(4), Dev. 81.25 Sigma O2A -HG1 -O2A 1.555 1.555 6.565 PLAT_702 Alert A Angle Calc 18.7(3), Rep 47.0(6), Dev. 94.33 Sigma O3B -HG1 -O2A 6.565 1.555 6.565 PLAT_702 Alert A Angle Calc 129.7(5), Rep 153.5(5), Dev. 47.60 Sigma O2B -HG1 -O2A 1.555 1.555 6.565 PLAT_702 Alert A Angle Calc 111.7(5), Rep 74.0(5), Dev. 75.40 Sigma O3A -HG1 -O2A 4.556 1.555 6.565 PLAT_702 Alert A Angle Calc 121.1(5), Rep 81.3(5), Dev. 79.60 Sigma O3B -HG1 -O2A 4.556 1.555 6.565 PLAT_702 Alert A Angle Calc 64.4(2), Rep 108.4(4), Dev. 220.00 Sigma O1 -HG1 -O2A 1.555 1.555 6.565 PLAT_702 Alert A Angle Calc 22.2(3), Rep 51.5(5), Dev. 97.67 Sigma O3A -HG1 -O2A 6.565 1.555 6.565 PLAT_702 Alert A Angle Calc 139.75(8), Rep 94.57(19), Dev. 564.75 Sigma O1 -HG1 -S 5.555 1.555 1.565 PLAT_702 Alert A Angle Calc 60.2(2), Rep 22.8(5), Dev. 187.00 Sigma O3B -HG1 -S 6.565 1.555 1.565 PLAT_702 Alert A Angle Calc 63.8(2), Rep 25.6(4), Dev. 191.00 Sigma O3A -HG1 -S 6.565 1.555 1.565 PLAT_702 Alert A Angle Calc 42.4(2), Rep 26.5(3), Dev. 79.50 Sigma O2A -HG1 -S 6.565 1.555 1.565 PLAT_702 Alert A Angle Calc 34.81(7), Rep 33.07(17), Dev. 24.86 Sigma O1 -HG1 -HG2 5.555 1.555 1.455 PLAT_702 Alert A Angle Calc 82.8(2), Rep 130.5(5), Dev. 238.50 Sigma O3B -HG1 -HG2 6.565 1.555 1.455 PLAT_702 Alert A Angle Calc 80.2(2), Rep 138.1(4), Dev. 289.50 Sigma O3A -HG1 -HG2 6.565 1.555 1.455 PLAT_702 Alert A Angle Calc 92.7(3), Rep 102.0(3), Dev. 31.00 Sigma O2A -HG1 -HG2 6.565 1.555 1.455 PLAT_702 Alert A Angle Calc 38.3(2), Rep 171.3(3), Dev. 665.00 Sigma O1 -HG2 -O1 5.655 1.555 2.655 PLAT_702 Alert A Angle Calc 46.4(3), Rep 84.4(4), Dev. 126.67 Sigma O1 -HG2 -O2A 5.655 1.555 5.655 PLAT_702 Alert A Angle Calc 71.1(4), Rep 97.2(4), Dev. 65.25 Sigma O1 -HG2 -O2A 2.655 1.555 5.655 PLAT_702 Alert A Angle Calc 52.1(6), Rep 97.2(4), Dev. 75.17 Sigma O1 -HG2 -O2A 5.655 1.555 2.655 PLAT_702 Alert A Angle Calc 70.6(6), Rep 159.0(7), Dev. 147.33 Sigma O2A -HG2 -O2A 5.655 1.555 2.655 PLAT_702 Alert A Angle Calc 117.5(2), Rep 90.5(4), Dev. 135.00 Sigma O1 -HG2 -O3A 5.655 1.555 6.555 PLAT_702 Alert A Angle Calc 80.3(3), Rep 81.6(4), Dev. 4.33 Sigma O1 -HG2 -O3A 2.655 1.555 6.555 PLAT_702 Alert A Angle Calc 140.2(3), Rep 76.4(6), Dev. 212.67 Sigma O2A -HG2 -O3A 5.655 1.555 6.555 PLAT_702 Alert A Angle Calc 134.3(6), Rep 124.4(5), Dev. 16.50 Sigma O2A -HG2 -O3A 2.655 1.555 6.555 PLAT_702 Alert A Angle Calc 100.0(4), Rep 81.6(4), Dev. 46.00 Sigma O1 -HG2 -O3A 5.655 1.555 1.555 PLAT_702 Alert A Angle Calc 143.3(5), Rep 124.4(5), Dev. 37.80 Sigma O2A -HG2 -O3A 5.655 1.555 1.555 PLAT_702 Alert A Angle Calc 61.1(5), Rep 50.3(8), Dev. 21.60 Sigma O3A -HG2 -O3A 6.555 1.555 1.555 PLAT_702 Alert A Angle Calc 90.7(4), Rep 75.8(3), Dev. 37.25 Sigma O1 -HG2 -O2B 5.655 1.555 1.655 PLAT_702 Alert A Angle Calc 44.9(5), Rep 69.0(5), Dev. 48.20 Sigma O2A -HG2 -O2B 5.655 1.555 1.655 PLAT_702 Alert A Angle Calc 134.6(4), Rep 143.7(5), Dev. 22.75 Sigma O3A -HG2 -O2B 6.555 1.555 1.655 PLAT_702 Alert A Angle Calc 116.5(5), Rep 112.8(3), Dev. 7.40 Sigma O1 -HG2 -O2B 5.655 1.555 6.655 PLAT_702 Alert A Angle Calc 103.2(5), Rep 75.8(3), Dev. 54.80 Sigma O1 -HG2 -O2B 2.655 1.555 6.655 PLAT_702 Alert A Angle Calc 79.9(5), Rep 91.0(5), Dev. 22.20 Sigma O2A -HG2 -O2B 5.655 1.555 6.655 PLAT_702 Alert A Angle Calc 145.3(7), Rep 69.0(5), Dev. 109.00 Sigma O2A -HG2 -O2B 2.655 1.555 6.655 PLAT_702 Alert A Angle Calc 80.3(5), Rep 152.5(5), Dev. 144.40 Sigma O3A -HG2 -O2B 6.555 1.555 6.655 PLAT_702 Alert A Angle Calc 136.3(6), Rep 143.7(5), Dev. 12.33 Sigma O3A -HG2 -O2B 1.555 1.555 6.655 PLAT_702 Alert A Angle Calc 54.7(6), Rep 41.4(6), Dev. 22.17 Sigma O2B -HG2 -O2B 1.655 1.555 6.655 PLAT_702 Alert A Angle Calc 119.8(2), Rep 97.0(4), Dev. 114.00 Sigma O1 -HG2 -O3B 5.655 1.555 6.555 PLAT_702 Alert A Angle Calc 83.0(3), Rep 75.0(4), Dev. 26.67 Sigma O1 -HG2 -O3B 2.655 1.555 6.555 PLAT_702 Alert A Angle Calc 143.3(3), Rep 78.9(5), Dev. 214.67 Sigma O2A -HG2 -O3B 5.655 1.555 6.555 PLAT_702 Alert A Angle Calc 133.4(6), Rep 121.4(5), Dev. 20.00 Sigma O2A -HG2 -O3B 2.655 1.555 6.555 PLAT_702 Alert A Angle Calc 3.1(3), Rep 6.8(6), Dev. 12.33 Sigma O3A -HG2 -O3B 6.555 1.555 6.555 PLAT_702 Alert A Angle Calc 59.1(5), Rep 50.2(3), Dev. 17.80 Sigma O3A -HG2 -O3B 1.555 1.555 6.555 PLAT_702 Alert A Angle Calc 135.1(4), Rep 147.6(5), Dev. 31.25 Sigma O2B -HG2 -O3B 1.655 1.555 6.555 PLAT_702 Alert A Angle Calc 81.3(5), Rep 147.5(5), Dev. 132.40 Sigma O2B -HG2 -O3B 6.655 1.555 6.555 PLAT_702 Alert A Angle Calc 106.2(4), Rep 75.0(4), Dev. 78.00 Sigma O1 -HG2 -O3B 5.655 1.555 1.555 PLAT_702 Alert A Angle Calc 148.0(5), Rep 121.4(5), Dev. 53.20 Sigma O2A -HG2 -O3B 5.655 1.555 1.555 PLAT_702 Alert A Angle Calc 60.9(4), Rep 50.2(3), Dev. 26.75 Sigma O3A -HG2 -O3B 6.555 1.555 1.555 PLAT_702 Alert A Angle Calc 132.2(6), Rep 147.6(5), Dev. 25.67 Sigma O2B -HG2 -O3B 6.655 1.555 1.555 PLAT_702 Alert A Angle Calc 58.6(4), Rep 51.2(7), Dev. 18.50 Sigma O3B -HG2 -O3B 6.555 1.555 1.555 PLAT_702 Alert A Angle Calc 49.5(4), Rep 80.4(3), Dev. 77.25 Sigma O1 -HG2 -O2B 5.655 1.555 5.655 PLAT_702 Alert A Angle Calc 75.9(5), Rep 103.2(3), Dev. 54.60 Sigma O1 -HG2 -O2B 2.655 1.555 5.655 PLAT_702 Alert A Angle Calc 4.9(5), Rep 14.4(4), Dev. 19.00 Sigma O2A -HG2 -O2B 5.655 1.555 5.655 PLAT_702 Alert A Angle Calc 69.1(7), Rep 145.3(5), Dev. 108.86 Sigma O2A -HG2 -O2B 2.655 1.555 5.655 PLAT_702 Alert A Angle Calc 144.5(4), Rep 90.3(5), Dev. 135.50 Sigma O3A -HG2 -O2B 6.555 1.555 5.655 PLAT_702 Alert A Angle Calc 143.8(6), Rep 136.3(5), Dev. 12.50 Sigma O3A -HG2 -O2B 1.555 1.555 5.655 PLAT_702 Alert A Angle Calc 41.3(6), Rep 54.7(6), Dev. 22.33 Sigma O2B -HG2 -O2B 1.655 1.555 5.655 PLAT_702 Alert A Angle Calc 147.5(4), Rep 93.1(5), Dev. 136.00 Sigma O3B -HG2 -O2B 6.555 1.555 5.655 PLAT_702 Alert A Angle Calc 147.6(5), Rep 132.1(5), Dev. 31.00 Sigma O3B -HG2 -O2B 1.555 1.555 5.655 PLAT_702 Alert A Angle Calc 43.9(5), Rep 103.2(3), Dev. 118.60 Sigma O1 -HG2 -O2B 5.655 1.555 2.655 PLAT_702 Alert A Angle Calc 56.1(5), Rep 145.3(5), Dev. 178.40 Sigma O2A -HG2 -O2B 5.655 1.555 2.655 PLAT_702 Alert A Angle Calc 145.1(5), Rep 136.3(5), Dev. 17.60 Sigma O3A -HG2 -O2B 6.555 1.555 2.655 PLAT_702 Alert A Angle Calc 132.5(7), Rep 54.7(6), Dev. 111.14 Sigma O2B -HG2 -O2B 6.655 1.555 2.655 PLAT_702 Alert A Angle Calc 145.0(5), Rep 132.1(5), Dev. 25.80 Sigma O3B -HG2 -O2B 6.555 1.555 2.655 PLAT_702 Alert A Angle Calc 54.7(6), Rep 132.6(6), Dev. 129.83 Sigma O2B -HG2 -O2B 5.655 1.555 2.655 PLAT_702 Alert A Angle Calc 36.0(8), Rep 85.1(13), Dev. 61.37 Sigma O2B -S -O2B 1.555 1.555 6.555 PLAT_702 Alert A Angle Calc 51.2(7), Rep 111.1(11), Dev. 85.57 Sigma O2B -S -O3B 1.555 1.555 6.555 PLAT_702 Alert A Angle Calc 15.4(5), Rep 110.9(9), Dev. 191.00 Sigma O2B -S -O3B 6.555 1.555 6.555 PLAT_702 Alert A Angle Calc 146.1(9), Rep 111.1(11), Dev. 38.89 Sigma O2B -S -O3B 6.555 1.555 1.555 PLAT_702 Alert A Angle Calc 161.4(8), Rep 121.8(16), Dev. 49.50 Sigma O3B -S -O3B 6.555 1.555 1.555 PLAT_702 Alert A Angle Calc 55.6(7), Rep 110.0(10), Dev. 77.71 Sigma O2B -S -O3A 1.555 1.555 6.555 PLAT_702 Alert A Angle Calc 19.8(5), Rep 128.3(9), Dev. 217.00 Sigma O2B -S -O3A 6.555 1.555 6.555 PLAT_702 Alert A Angle Calc 4.4(4), Rep 17.4(9), Dev. 32.50 Sigma O3B -S -O3A 6.555 1.555 6.555 PLAT_702 Alert A Angle Calc 165.6(8), Rep 108.6(9), Dev. 71.25 Sigma O3B -S -O3A 1.555 1.555 6.555 PLAT_702 Alert A Angle Calc 162.8(8), Rep 110.0(10), Dev. 66.00 Sigma O2B -S -O3A 6.555 1.555 1.555 PLAT_702 Alert A Angle Calc 174.8(8), Rep 108.6(9), Dev. 82.75 Sigma O3B -S -O3A 6.555 1.555 1.555 PLAT_702 Alert A Angle Calc 173.4(9), Rep 98.5(14), Dev. 83.22 Sigma O3A -S -O3A 6.555 1.555 1.555 PLAT_702 Alert A Angle Calc 55.6(8), Rep 113.7(11), Dev. 72.62 Sigma O2B -S -O2A 6.555 1.555 1.555 PLAT_702 Alert A Angle Calc 70.0(8), Rep 106.0(9), Dev. 45.00 Sigma O3B -S -O2A 6.555 1.555 1.555 PLAT_702 Alert A Angle Calc 74.0(7), Rep 96.5(10), Dev. 32.14 Sigma O3A -S -O2A 6.555 1.555 1.555 PLAT_702 Alert A Angle Calc 36.7(8), Rep 113.7(11), Dev. 96.25 Sigma O2B -S -O2A 1.555 1.555 6.555 PLAT_702 Alert A Angle Calc 9.3(5), Rep 29.9(8), Dev. 41.20 Sigma O2B -S -O2A 6.555 1.555 6.555 PLAT_702 Alert A Angle Calc 16.7(4), Rep 91.8(10), Dev. 187.75 Sigma O3B -S -O2A 6.555 1.555 6.555 PLAT_702 Alert A Angle Calc 147.2(9), Rep 106.0(9), Dev. 45.78 Sigma O3B -S -O2A 1.555 1.555 6.555 PLAT_702 Alert A Angle Calc 20.7(4), Rep 107.4(10), Dev. 216.75 Sigma O3A -S -O2A 6.555 1.555 6.555 PLAT_702 Alert A Angle Calc 164.5(8), Rep 96.5(10), Dev. 85.00 Sigma O3A -S -O2A 1.555 1.555 6.555 PLAT_702 Alert A Angle Calc 60.6(9), Rep 143.2(14), Dev. 91.78 Sigma O2A -S -O2A 1.555 1.555 6.555 PLAT_702 Alert A Angle Calc 132.4(3), Rep 137.5(7), Dev. 17.00 Sigma O2B -S -HG2 6.555 1.555 1.555 PLAT_702 Alert A Angle Calc 126.7(2), Rep 60.9(8), Dev. 329.00 Sigma O3B -S -HG2 6.555 1.555 1.555 PLAT_702 Alert A Angle Calc 124.1(2), Rep 49.3(7), Dev. 374.00 Sigma O3A -S -HG2 6.555 1.555 1.555 PLAT_702 Alert A Angle Calc 140.7(3), Rep 108.4(7), Dev. 107.67 Sigma O2A -S -HG2 6.555 1.555 1.555 PLAT_702 Alert A Angle Calc 47.0(8), Rep 83.5(6), Dev. 45.62 Sigma O2B -S -HG1 1.555 1.555 6.665 PLAT_702 Alert A Angle Calc 73.0(4), Rep 140.2(6), Dev. 168.00 Sigma O2B -S -HG1 6.555 1.555 6.665 PLAT_702 Alert A Angle Calc 86.8(3), Rep 108.8(7), Dev. 73.33 Sigma O3B -S -HG1 6.555 1.555 6.665 PLAT_702 Alert A Angle Calc 75.4(7), Rep 41.0(8), Dev. 49.14 Sigma O3B -S -HG1 1.555 1.555 6.665 PLAT_702 Alert A Angle Calc 90.5(2), Rep 91.4(6), Dev. 4.50 Sigma O3A -S -HG1 6.555 1.555 6.665 PLAT_702 Alert A Angle Calc 90.1(7), Rep 52.8(7), Dev. 53.29 Sigma O3A -S -HG1 1.555 1.555 6.665 PLAT_702 Alert A Angle Calc 18.0(8), Rep 56.3(7), Dev. 47.88 Sigma O2A -S -HG1 1.555 1.555 6.665 PLAT_702 Alert A Angle Calc 78.5(4), Rep 146.8(6), Dev. 170.75 Sigma O2A -S -HG1 6.555 1.555 6.665 PLAT_702 Alert A Angle Calc 93.26(3), Rep 63.56(6), Dev. 990.00 Sigma HG2 -S -HG1 1.555 1.555 6.665 PLAT_702 Alert A Angle Calc 104.2(4), Rep 83.5(6), Dev. 51.75 Sigma O2B -S -HG1 6.555 1.555 1.545 PLAT_702 Alert A Angle Calc 89.0(3), Rep 41.0(8), Dev. 160.00 Sigma O3B -S -HG1 6.555 1.555 1.545 PLAT_702 Alert A Angle Calc 84.5(3), Rep 52.8(7), Dev. 105.67 Sigma O3A -S -HG1 6.555 1.555 1.545 PLAT_702 Alert A Angle Calc 103.8(4), Rep 56.3(7), Dev. 118.75 Sigma O2A -S -HG1 6.555 1.555 1.545 PLAT_702 Alert A Angle Calc 146.73(6), Rep 127.13(13), Dev. 326.67 Sigma HG1 -S -HG1 6.665 1.555 1.545 PLAT_702 Alert A Angle Calc 47.6(3), Rep 42.5(7), Dev. 17.00 Sigma O2B -S -HG2 6.555 1.555 1.455 PLAT_702 Alert A Angle Calc 53.3(2), Rep 119.1(8), Dev. 329.00 Sigma O3B -S -HG2 6.555 1.555 1.455 PLAT_702 Alert A Angle Calc 55.9(2), Rep 130.7(7), Dev. 374.00 Sigma O3A -S -HG2 6.555 1.555 1.455 PLAT_702 Alert A Angle Calc 39.3(3), Rep 71.6(7), Dev. 107.67 Sigma O2A -S -HG2 6.555 1.555 1.455 PLAT_702 Alert A Angle Calc 86.74(3), Rep 116.44(6), Dev. 990.00 Sigma HG1 -S -HG2 6.665 1.555 1.455 PLAT_702 Alert A Angle Calc 66.14(15), Rep 112.9(2), Dev. 311.73 Sigma HG2 -O1 -HG1 3.664 1.555 5.555 PLAT_702 Alert A Angle Calc 171.9(2), Rep 113.8(3), Dev. 290.50 Sigma HG1 -O1 -HG1 3.564 1.555 5.555 PLAT_702 Alert A Angle Calc 65.93(11), Rep 102.8(2), Dev. 335.18 Sigma HG1 -O1 -HG1 5.555 1.555 1.555 PLAT_702 Alert A Angle Calc 130(2), Rep 151(2), Dev. 10.50 Sigma O2B -O2A -HG1 1.555 1.555 6.665 PLAT_702 Alert A Angle Calc 158.2(10), Rep 97.2(8), Dev. 61.00 Sigma S -O2A -HG1 1.555 1.555 6.665 PLAT_702 Alert A Angle Calc 51.1(3), Rep 83.5(5), Dev. 108.00 Sigma HG1 -O2A -HG1 1.555 1.555 6.665 PLAT_702 Alert A Angle Calc 57.8(3), Rep 101.3(6), Dev. 145.00 Sigma HG2 -O2A -HG1 3.664 1.555 6.665 PLAT_702 Alert A Angle Calc 113.7(4), Rep 142.1(5), Dev. 71.00 Sigma HG1 -O2A -HG2 6.665 1.555 1.455 PLAT_702 Alert A Angle Calc 109.1(3), Rep 106.6(5), Dev. 8.33 Sigma HG1 -O2A -HG1 6.665 1.555 3.554 PLAT_702 Alert A Angle Calc 110.2(4), Rep 58.1(3), Dev. 130.25 Sigma HG1 -O2A -HG2 6.665 1.555 1.555 PLAT_702 Alert A Angle Calc 46(2), Rep 23.0(17), Dev. 11.50 Sigma O2A -O2B -HG1 1.555 1.555 6.665 PLAT_702 Alert A Angle Calc 125.1(9), Rep 72.3(6), Dev. 58.67 Sigma S -O2B -HG1 1.555 1.555 6.665 PLAT_702 Alert A Angle Calc 39.3(3), Rep 69.1(4), Dev. 99.33 Sigma HG1 -O2B -HG1 1.555 1.555 6.665 PLAT_702 Alert A Angle Calc 113.5(5), Rep 143.7(5), Dev. 60.40 Sigma HG2 -O2B -HG1 1.455 1.555 6.665 PLAT_702 Alert A Angle Calc 49.3(3), Rep 81.1(4), Dev. 106.00 Sigma HG2 -O2B -HG1 3.664 1.555 6.665 PLAT_702 Alert A Angle Calc 106(2), Rep 143.6(18), Dev. 18.80 Sigma O2A -O2B -HG1 1.555 1.555 6.555 PLAT_702 Alert A Angle Calc 162.9(9), Rep 66.0(6), Dev. 107.67 Sigma S -O2B -HG1 1.555 1.555 6.555 PLAT_702 Alert A Angle Calc 64.9(4), Rep 138.1(6), Dev. 183.00 Sigma HG1 -O2B -HG1 1.555 1.555 6.555 PLAT_702 Alert A Angle Calc 62.6(4), Rep 58.4(3), Dev. 10.50 Sigma HG2 -O2B -HG1 1.455 1.555 6.555 PLAT_702 Alert A Angle Calc 57.2(3), Rep 124.6(5), Dev. 224.67 Sigma HG2 -O2B -HG1 3.664 1.555 6.555 PLAT_702 Alert A Angle Calc 65.0(2), Rep 137.5(4), Dev. 362.50 Sigma HG1 -O2B -HG1 6.665 1.555 6.555 PLAT_702 Alert A Angle Calc 144(2), Rep 105.8(18), Dev. 19.10 Sigma O2A -O2B -HG1 1.555 1.555 5.555 PLAT_702 Alert A Angle Calc 66.0(7), Rep 162.8(8), Dev. 138.29 Sigma S -O2B -HG1 1.555 1.555 5.555 PLAT_702 Alert A Angle Calc 138.1(7), Rep 64.9(3), Dev. 104.57 Sigma HG1 -O2B -HG1 1.555 1.555 5.555 PLAT_702 Alert A Angle Calc 58.5(3), Rep 62.6(3), Dev. 13.67 Sigma HG2 -O2B -HG1 1.455 1.555 5.555 PLAT_702 Alert A Angle Calc 124.7(5), Rep 57.3(3), Dev. 134.80 Sigma HG2 -O2B -HG1 3.664 1.555 5.555 PLAT_702 Alert A Angle Calc 168.3(5), Rep 119.2(4), Dev. 98.20 Sigma HG1 -O2B -HG1 6.665 1.555 5.555 PLAT_702 Alert A Angle Calc 32(4), Rep 48(5), Dev. 4.00 Sigma O3B -O3A -HG1 1.555 1.555 6.665 PLAT_702 Alert A Angle Calc 80.2(7), Rep 101.7(8), Dev. 30.71 Sigma S -O3A -HG1 1.555 1.555 6.665 PLAT_702 Alert A Angle Calc 104.5(4), Rep 91.3(6), Dev. 33.00 Sigma HG1 -O3A -HG1 4.556 1.555 6.665 PLAT_702 Alert A Angle Calc 96.7(4), Rep 82.4(6), Dev. 35.75 Sigma HG2 -O3A -HG1 1.555 1.555 6.665 PLAT_702 Alert A Angle Calc 142.1(5), Rep 151.0(6), Dev. 17.80 Sigma HG1 -O3A -HG2 6.665 1.555 2.545 PLAT_702 Alert A Angle Calc 132.4(4), Rep 138.0(6), Dev. 14.00 Sigma HG1 -O3A -HG1 6.665 1.555 1.545 PLAT_702 Alert A Angle Calc 154.0(5), Rep 130.7(6), Dev. 46.60 Sigma HG1 -O3A -HG1 6.665 1.555 2.655 PLAT_702 Alert A Angle Calc 36.61(18), Rep 57.5(3), Dev. 116.06 Sigma HG1 -O3A -HG1 6.665 1.555 1.555 PLAT_702 Alert A Angle Calc 146(4), Rep 124(5), Dev. 5.50 Sigma O3A -O3B -HG1 1.555 1.555 6.665 PLAT_702 Alert A Angle Calc 94.8(8), Rep 116.2(11), Dev. 26.75 Sigma S -O3B -HG1 1.555 1.555 6.665 PLAT_702 Alert A Angle Calc 113.7(5), Rep 97.2(6), Dev. 33.00 Sigma HG1 -O3B -HG1 6.665 1.555 4.556 PLAT_702 Alert A Angle Calc 101.8(4), Rep 81.4(6), Dev. 51.00 Sigma HG1 -O3B -HG2 6.665 1.555 1.555 PLAT_702 Alert A Angle Calc 38.9(2), Rep 66.2(4), Dev. 136.50 Sigma HG1 -O3B -HG1 6.665 1.555 1.555 PLAT_702 Alert A Angle Calc 150.2(5), Rep 159.2(7), Dev. 18.00 Sigma HG1 -O3B -HG2 6.665 1.555 2.545Alert Level B:
PLAT_301 Alert B Main Residue Disorder ........................ 26.00 Perc. PLAT_702 Alert B Angle Calc 134.0(4), Rep 133.1(7), Dev. 2.25 Sigma HG1 -O3B -HG1 6.665 1.555 1.545Alert Level C:
PLAT_701 Alert C Bond Calc 4.05(2), Rep 4.026(16), Dev. 1.20 Sigma O2B -HG1 1.555 6.555 PLAT_701 Alert C Bond Calc 4.024(19), Rep 4.053(15), Dev. 1.53 Sigma O2B -HG1 1.555 5.555 General Notes
ABSTM_02 The ratio of expected to reported Tmax/Tmin(RR) is > 2.00 Tmin and Tmax reported: 0.030 0.458 Tmin and Tmax expected: 0.011 0.447 RR = 2.724 Please check that your absorption correction is appropriate. REFLT_03 From the CIF: _diffrn_reflns_theta_max 30.23 From the CIF: _reflns_number_total 845 Count of symmetry unique reflns 521 Completeness (_total/calc) 162.19% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 324 Fraction of Friedel pairs measured 0.622 Are heavy atom types Z>Si present yes Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF.
196 Alert Level A = Potentially serious problem
2 Alert Level B = Potential problem
2 Alert Level C = Please check
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