# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Mn(pyltn)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 984.83 _exptl_crystal_F_000 1912.00 _reflns_d_resolution_high 0.7996 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 28.5585 _cell_length_b 9.2318 _cell_length_c 13.8990 _cell_angle_alpha 90.000 _cell_angle_beta 99.111 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 16 -10 0 395.57 325.27 205.34 o 7 -9 0 772.62 849.84 160.48 o 9 -9 0 228.08 350.29 139.77 o 11 -9 0 510.62 565.98 163.93 o 13 -9 0 1267.74 1288.99 233.81 o 15 -9 0 1539.84 1941.26 289.03 o 17 -9 0 1597.30 1798.90 305.42 o 19 -9 0 657.60 881.76 243.30 o 21 -9 0 306.45 274.36 224.32 o 4 -8 0 2560.98 2229.42 209.66 o 6 -8 0 1163.07 1270.88 194.13 o 8 -8 0 312.73 209.66 119.06 o 10 -8 0 3235.60 3430.41 287.31 o 12 -8 0 88.91 11.22 113.89 o 14 -8 0 394.03 315.78 163.93 o 16 -8 0 224.48 278.68 162.20 o 18 -8 0 368.02 401.19 191.54 o 20 -8 0 897.85 1068.98 258.83 o 22 -8 0 288.04 333.90 225.19 o 24 -8 0 190.23 400.33 233.81 o 3 -7 0 7024.34 6681.37 291.62 o 5 -7 0 883.40 850.70 167.38 o 7 -7 0 5755.56 5388.06 294.21 o 9 -7 0 7035.19 7174.88 346.84 o 11 -7 0 4667.85 4849.69 321.82 o 13 -7 0 1386.05 1687.60 230.36 o 15 -7 0 150.51 211.38 147.54 o 17 -7 0 1071.04 1446.02 252.79 o 19 -7 0 1293.94 1324.37 262.29 o 21 -7 0 317.23 358.05 197.58 o 23 -7 0 490.41 633.28 238.99 o 25 -7 0 328.83 473.67 232.09 o 27 -7 0 930.99 900.74 293.35 o 2 -6 0 24288.93 23388.24 479.71 o 4 -6 0 31056.37 33284.33 602.22 o 6 -6 0 1929.00 1803.21 175.14 o 8 -6 0 312.33 301.97 108.71 o 10 -6 0 3556.88 3836.78 262.29 o 12 -6 0 8739.93 8091.15 383.07 o 14 -6 0 8249.38 8258.43 267.75 o 16 -6 0 876.48 1019.94 132.04 o 18 -6 0 643.54 844.66 207.07 o 20 -6 0 1454.52 1432.22 264.87 o 22 -6 0 702.83 799.80 241.58 o 24 -6 0 470.77 666.93 238.13 o 26 -6 0 175.04 222.60 211.38 o 28 -6 0 188.26 161.34 204.48 o 30 -6 0 1120.23 1249.31 326.99 o 1 -5 0 21502.16 23331.30 434.84 o 3 -5 0 14244.19 14094.38 359.78 o 5 -5 0 51000.67 52285.34 735.09 o 7 -5 0 17318.43 17617.11 445.19 o 9 -5 0 25797.75 27789.29 598.77 o 11 -5 0 5439.23 5479.15 295.50 o 13 -5 0 531.17 530.52 85.74 o 15 -5 0 348.39 411.07 87.45 o 17 -5 0 12793.76 13852.79 804.11 o 19 -5 0 1181.17 1224.27 157.83 o 21 -5 0 259.16 307.15 175.14 o 23 -5 0 653.90 604.81 207.93 o 25 -5 0 1637.59 1555.59 299.38 o 27 -5 0 150.35 144.95 190.67 o 29 -5 0 1268.07 1637.56 328.72 o 31 -5 0 84.47 224.32 232.09 o 0 -4 0 29229.20 34273.08 487.47 o 2 -4 0 79703.59 86258.17 880.04 o 4 -4 0 2341.10 2688.42 158.75 o 6 -4 0 9927.55 10041.90 302.84 o 8 -4 0 25258.97 26830.87 356.73 o 10 -4 0 3913.34 3992.49 257.54 o 12 -4 0 14683.04 14747.52 296.86 o 14 -4 0 3109.84 2998.90 159.07 o 16 -4 0 1407.41 1857.93 219.58 o 18 -4 0 2111.08 2155.73 168.08 o 20 -4 0 2162.56 2077.40 173.71 o 22 -4 0 3547.16 3727.55 333.90 o 24 -4 0 679.38 668.65 199.30 o 26 -4 0 538.76 591.87 204.48 o 28 -4 0 161.73 107.85 169.97 o 30 -4 0 117.81 43.14 183.77 o 32 -4 0 253.34 383.07 232.09 o 1 -3 0 3096.14 3754.82 144.95 o 3 -3 0 1974.31 1869.64 114.75 o 5 -3 0 7877.03 7933.89 158.64 o 7 -3 0 2593.81 2506.16 104.27 o 9 -3 0 32742.97 34909.53 511.20 o 11 -3 0 6596.02 6568.09 235.54 o 13 -3 0 1143.60 916.72 103.35 o 15 -3 0 23537.50 25298.88 513.35 o 17 -3 0 2599.40 2630.91 387.82 o 19 -3 0 9497.51 9951.48 721.28 o 21 -3 0 2704.96 2637.05 251.07 o 23 -3 0 933.83 984.90 149.44 o 25 -3 0 77.97 90.59 143.22 o 27 -3 0 788.47 927.49 242.44 o 29 -3 0 494.35 474.53 204.48 o 31 -3 0 140.04 -31.06 163.93 o 33 -3 0 308.38 416.72 238.99 o 0 -2 0 36329.84 42152.85 430.53 o 2 -2 0 52928.05 60645.68 582.38 o 4 -2 0 45982.98 48844.59 369.38 o 6 -2 0 11799.02 11392.20 174.55 o 8 -2 0 21694.69 23188.41 681.17 o 10 -2 0 17318.05 18444.81 288.66 o 12 -2 0 4058.25 4012.74 213.11 o 14 -2 0 12721.69 13546.73 1069.85 o 16 -2 0 1347.20 1724.69 140.28 o 18 -2 0 6761.48 6194.50 243.18 o 20 -2 0 1216.63 1389.58 158.85 o 22 -2 0 1682.74 1677.14 175.50 o 24 -2 0 353.63 324.48 112.86 o 26 -2 0 250.64 427.81 124.67 o 28 -2 0 177.49 337.35 181.18 o 30 -2 0 23.95 6.90 159.61 o 32 -2 0 1124.54 1414.96 305.42 o 34 -2 0 125.03 176.87 203.62 o 1 -1 0 13317.29 14254.85 188.09 o 3 -1 0 32320.10 31947.28 243.18 o 5 -1 0 59295.47 61573.11 429.57 o 7 -1 0 111242.32 110044.25 1220.40 o 9 -1 0 17708.04 19028.10 1004.28 o 11 -1 0 58803.93 56998.38 2205.70 o 13 -1 0 21548.46 20283.32 841.64 o 15 -1 0 916.17 786.95 105.82 o 17 -1 0 10746.62 9668.70 570.30 o 19 -1 0 1281.37 1259.08 145.16 o 21 -1 0 1417.36 1478.31 185.50 o 23 -1 0 2597.62 2598.44 203.44 o 25 -1 0 697.38 712.07 135.98 o 27 -1 0 4277.17 4723.24 283.88 o 29 -1 0 1107.83 1250.75 249.34 o 31 -1 0 2268.09 2321.74 332.17 o 33 -1 0 77.70 140.63 180.32 o 35 -1 0 877.36 1087.97 299.38 o 2 0 0 10.11 95.01 13.47 o 4 0 0 46313.54 46191.11 1516.77 o 6 0 0 29.02 117.87 32.79 o 8 0 0 11660.46 9534.12 342.52 o 10 0 0 3663.01 3295.20 282.99 o 12 0 0 14523.45 14118.06 400.33 o 14 0 0 16809.52 16178.32 337.29 o 16 0 0 933.34 1196.73 79.85 o 18 0 0 3718.68 3436.54 197.99 o 20 0 0 10280.86 10988.37 502.14 o 22 0 0 4498.10 4450.19 242.77 o 24 0 0 2313.68 2163.60 197.38 o 26 0 0 326.62 337.46 119.28 o 28 0 0 26.50 137.70 112.50 o 30 0 0 1412.75 1576.31 192.74 o 32 0 0 18.00 61.05 118.65 o 34 0 0 1706.01 2151.77 338.21 o 1 1 0 15308.84 16127.35 247.96 o 3 1 0 29643.46 31075.50 538.93 o 5 1 0 60564.16 62108.24 351.99 o 7 1 0 112824.90 113343.74 587.70 o 9 1 0 18119.24 18756.75 490.48 o 11 1 0 60192.03 59184.32 471.64 o 13 1 0 21255.97 20481.38 485.46 o 15 1 0 1255.04 1004.93 119.46 o 17 1 0 11387.85 10553.56 698.42 o 19 1 0 965.84 890.08 90.34 o 21 1 0 1565.71 1214.79 147.71 o 23 1 0 2821.67 2818.32 292.48 o 25 1 0 886.67 998.62 152.56 o 27 1 0 4094.17 3948.42 255.08 o 29 1 0 1253.07 1336.39 187.66 o 31 1 0 2241.75 2553.73 241.03 o 33 1 0 86.66 2.03 116.41 o 35 1 0 744.02 562.53 244.17 o 2 2 0 50972.66 57323.33 395.17 o 4 2 0 48390.91 50001.48 551.53 o 6 2 0 10622.78 10691.40 420.59 o 8 2 0 20945.18 21860.60 175.72 o 10 2 0 20833.04 20736.96 338.58 o 12 2 0 3200.45 3231.79 118.87 o 14 2 0 12735.63 13338.67 240.35 o 16 2 0 1464.77 1803.15 115.01 o 18 2 0 7008.84 6038.60 194.13 o 20 2 0 1484.36 1578.37 163.80 o 22 2 0 1749.84 1790.58 175.50 o 24 2 0 239.66 346.57 114.52 o 26 2 0 195.75 297.98 120.50 o 28 2 0 242.66 501.96 138.48 o 30 2 0 0.50 -6.92 109.02 o 32 2 0 1070.03 1303.62 200.67 o 34 2 0 151.94 215.28 142.41 o 1 3 0 2980.38 3682.62 98.83 o 3 3 0 1616.83 1706.59 80.85 o 5 3 0 7227.42 7391.39 158.54 o 7 3 0 3773.37 3682.69 103.18 o 9 3 0 31714.39 33720.21 531.54 o 11 3 0 7633.77 7677.40 129.51 o 13 3 0 1061.33 946.20 86.60 o 15 3 0 22898.44 21995.46 561.94 o 17 3 0 3423.40 3253.45 143.00 o 19 3 0 8817.44 8573.92 233.11 o 21 3 0 2770.25 2664.32 150.50 o 23 3 0 780.12 766.91 106.30 o 25 3 0 52.40 60.61 101.53 o 27 3 0 918.69 1169.12 203.18 o 29 3 0 443.16 484.32 147.62 o 31 3 0 168.57 166.23 125.79 o 33 3 0 372.63 475.04 154.69 o 2 4 0 77793.25 85912.59 512.43 o 4 4 0 2102.22 2363.46 113.91 o 6 4 0 9588.70 9969.91 210.18 o 8 4 0 25167.96 27159.36 582.04 o 10 4 0 4578.09 4371.96 189.07 o 12 4 0 14300.78 14131.28 214.51 o 14 4 0 3815.25 3442.81 213.45 o 16 4 0 1393.01 1575.66 132.94 o 18 4 0 2268.94 2236.26 134.83 o 20 4 0 2044.85 1617.89 126.70 o 22 4 0 3351.51 3409.87 235.20 o 24 4 0 530.21 561.06 139.04 o 26 4 0 475.36 562.00 145.95 o 28 4 0 233.79 212.10 126.77 o 30 4 0 51.07 129.29 129.18 o 32 4 0 282.15 239.85 197.58 o 1 5 0 23345.54 25928.85 276.81 o 3 5 0 15527.96 15731.04 278.34 o 5 5 0 49037.57 53914.49 544.88 o 7 5 0 19011.67 19881.22 692.60 o 9 5 0 25166.91 27881.25 687.88 o 11 5 0 5541.89 5963.13 181.49 o 13 5 0 250.79 202.73 57.94 o 15 5 0 299.90 348.90 73.22 o 17 5 0 12807.97 12315.63 268.67 o 19 5 0 1250.45 1114.90 117.30 o 21 5 0 760.57 685.26 136.15 o 23 5 0 698.65 837.49 152.95 o 25 5 0 1685.53 1973.18 321.82 o 27 5 0 160.13 320.09 222.60 o 29 5 0 1117.64 1183.73 288.17 o 31 5 0 67.04 -2.59 186.36 o 0 6 0 74163.61 77034.71 547.23 o 2 6 0 24480.89 24991.04 298.89 o 4 6 0 30541.89 34553.49 463.90 o 6 6 0 2179.85 2311.48 148.51 o 8 6 0 240.62 251.79 58.70 o 10 6 0 4870.12 5312.53 192.49 o 12 6 0 8923.22 9075.94 224.46 o 14 6 0 7828.45 8093.15 221.83 o 16 6 0 572.10 623.99 87.95 o 18 6 0 559.69 656.58 209.66 o 20 6 0 1678.52 1563.36 270.05 o 22 6 0 327.39 337.35 201.03 o 24 6 0 495.67 375.31 220.01 o 26 6 0 132.87 162.34 134.50 o 28 6 0 198.84 225.19 208.79 o 30 6 0 1088.51 1161.30 324.41 o 1 7 0 1221.35 1105.54 65.13 o 3 7 0 6998.26 6766.05 222.66 o 5 7 0 920.76 971.14 120.99 o 7 7 0 6077.84 7096.84 377.47 o 9 7 0 6770.82 7491.59 310.11 o 11 7 0 4710.18 4954.08 377.03 o 13 7 0 1898.79 2029.01 279.54 o 15 7 0 392.35 245.03 169.97 o 17 7 0 1076.34 1277.78 256.25 o 19 7 0 1309.00 1264.84 263.15 o 21 7 0 295.96 348.56 206.20 o 23 7 0 379.67 333.90 205.34 o 25 7 0 372.66 531.14 181.49 o 27 7 0 903.96 830.86 284.72 o 0 8 0 5655.42 5706.60 170.64 o 2 8 0 840.55 782.34 66.56 o 4 8 0 2360.50 2495.16 257.97 o 6 8 0 1152.19 1458.96 227.77 o 8 8 0 375.07 340.84 95.35 o 10 8 0 3163.27 3295.96 326.56 o 12 8 0 144.20 144.08 160.48 o 14 8 0 365.13 508.18 199.30 o 16 8 0 286.66 293.35 193.26 o 18 8 0 403.70 335.62 213.97 o 20 8 0 932.82 874.00 264.01 o 22 8 0 310.16 396.88 213.97 o 24 8 0 208.66 235.03 165.93 o 1 9 0 570.08 482.42 110.72 o 3 9 0 1275.55 1132.28 141.94 o 5 9 0 37.01 9.33 80.15 o 7 9 0 787.83 749.76 199.30 o 9 9 0 243.33 163.07 157.03 o 11 9 0 556.54 271.78 194.99 o 13 9 0 1364.74 1336.45 272.64 o 15 9 0 1511.82 2082.75 320.09 o 17 9 0 1598.49 1778.19 329.58 o 19 9 0 646.63 1018.94 301.97 o 21 9 0 313.49 207.07 220.87 o 0 10 0 4183.75 3585.71 309.74 o 2 10 0 1670.78 1792.42 177.50 o 4 10 0 326.71 296.80 165.65 o 6 10 0 841.07 1099.18 231.23 o 8 10 0 1389.72 1665.17 288.17 o 10 10 0 228.86 316.64 188.95 o 12 10 0 1763.21 1626.34 306.29 o 14 10 0 58.75 154.44 196.71 o 16 10 0 470.25 300.25 220.01 o 1 11 0 1147.58 1182.17 152.52 o 3 11 0 7.08 25.99 95.30 o 5 11 0 2879.56 3025.77 346.84 o 7 11 0 207.55 180.32 183.77 o 9 11 0 760.09 821.37 254.52 o 8 -10 1 400.16 455.55 157.03 o 10 -10 1 204.23 220.01 149.26 o 12 -10 1 182.92 328.72 176.87 o 14 -10 1 84.83 -94.91 140.63 o 16 -10 1 132.73 278.68 201.89 o -21 -9 1 100.12 135.46 189.81 o -19 -9 1 545.04 692.81 233.81 o -17 -9 1 341.07 315.78 176.01 o -15 -9 1 1298.26 1477.08 257.11 o -13 -9 1 27.96 87.14 140.63 o -11 -9 1 524.05 649.67 177.73 o 7 -9 1 41.28 33.65 110.44 o 9 -9 1 1149.99 1407.19 234.68 o 11 -9 1 558.60 549.59 173.42 o 13 -9 1 85.73 273.50 162.20 o 15 -9 1 180.28 235.54 176.01 o 17 -9 1 749.66 841.21 235.54 o 19 -9 1 20.61 38.83 163.07 o 21 -9 1 293.08 352.88 222.60 o -24 -8 1 320.88 149.26 208.79 o -22 -8 1 591.64 1050.87 264.01 o -20 -8 1 337.03 440.02 207.07 o -18 -8 1 120.75 186.36 170.83 o -16 -8 1 235.40 547.87 183.77 o -14 -8 1 7068.15 7979.85 450.37 o -12 -8 1 2866.03 3051.65 282.99 o -10 -8 1 23677.95 25814.38 678.15 o -8 -8 1 44.49 -25.02 102.67 o -6 -8 1 2383.90 2335.55 221.73 o -4 -8 1 2823.49 3028.36 232.09 o 4 -8 1 5913.20 5640.86 303.70 o 6 -8 1 20.38 6.90 96.63 o 8 -8 1 209.82 149.26 115.61 o 10 -8 1 2592.01 2990.40 282.13 o 12 -8 1 1358.01 1805.80 251.07 o 14 -8 1 5512.11 6201.66 405.51 o 16 -8 1 417.04 465.90 198.44 o 18 -8 1 534.82 539.24 195.85 o 20 -8 1 1538.31 2096.56 314.91 o 22 -8 1 4.67 56.08 192.40 o 24 -8 1 1527.13 2241.50 364.96 o -27 -7 1 872.72 723.87 274.36 o -25 -7 1 396.39 544.41 247.62 o -23 -7 1 876.12 940.43 267.46 o -21 -7 1 1300.06 1527.98 282.13 o -19 -7 1 125.99 131.14 157.89 o -17 -7 1 4986.82 4584.81 369.27 o -15 -7 1 206.90 240.72 144.08 o -13 -7 1 4755.22 4964.44 333.90 o -11 -7 1 5140.07 4667.64 294.21 o -9 -7 1 3643.82 2974.87 232.09 o -7 -7 1 17703.83 17586.05 487.47 o -5 -7 1 10108.85 9743.38 340.80 o -3 -7 1 12200.03 11581.10 358.05 o 3 -7 1 14070.75 14664.67 441.74 o 5 -7 1 1257.51 1205.30 180.32 o 7 -7 1 7012.72 6803.02 339.07 o 9 -7 1 24.83 67.30 98.36 o 11 -7 1 730.23 792.03 163.07 o 13 -7 1 2616.89 2520.18 272.64 o 15 -7 1 432.41 597.91 178.60 o 17 -7 1 2381.05 2639.24 305.42 o 19 -7 1 728.11 892.11 229.50 o 21 -7 1 675.42 653.12 225.19 o 23 -7 1 186.36 244.17 199.30 o 25 -7 1 118.00 113.02 193.26 o 27 -7 1 441.07 574.61 259.70 o -30 -6 1 218.81 193.26 232.95 o -28 -6 1 606.78 533.20 260.56 o -26 -6 1 222.23 364.09 238.13 o -24 -6 1 2429.00 3003.34 381.35 o -22 -6 1 2482.48 2240.64 302.84 o -20 -6 1 4550.53 4734.94 388.25 o -18 -6 1 7243.54 7655.45 470.22 o -16 -6 1 3175.21 3475.28 306.29 o -14 -6 1 2078.47 2085.34 238.99 o -12 -6 1 6881.40 7023.03 363.23 o -10 -6 1 2436.85 2792.82 235.54 o -8 -6 1 5021.39 4713.37 251.07 o -6 -6 1 814.42 954.23 137.18 o -4 -6 1 2897.21 3001.61 196.71 o -2 -6 1 2594.24 2468.41 167.38 o 2 -6 1 1159.58 902.47 146.67 o 4 -6 1 811.79 753.21 129.42 o 6 -6 1 1881.25 1697.95 177.73 o 8 -6 1 2229.88 2287.23 207.93 o 10 -6 1 9634.41 10204.10 404.64 o 12 -6 1 1231.35 1230.76 134.02 o 14 -6 1 11012.11 11796.46 327.95 o 16 -6 1 130.35 83.79 80.89 o 18 -6 1 843.17 628.49 121.45 o 20 -6 1 161.39 -18.98 148.40 o 22 -6 1 1243.13 1363.19 270.91 o 24 -6 1 255.41 453.82 220.01 o 26 -6 1 594.29 613.44 245.03 o 28 -6 1 216.08 181.18 211.38 o -31 -5 1 310.43 387.39 250.21 o -29 -5 1 171.12 75.06 185.50 o -27 -5 1 529.73 465.04 221.73 o -25 -5 1 1621.23 1611.67 297.66 o -23 -5 1 2827.81 2561.59 326.13 o -21 -5 1 2146.54 2072.40 276.09 o -19 -5 1 898.62 1022.39 214.83 o -17 -5 1 11.19 30.20 118.20 o -15 -5 1 4324.26 4801.36 225.19 o -13 -5 1 885.21 908.42 102.82 o -11 -5 1 4058.82 4010.20 258.83 o -9 -5 1 10621.68 11294.66 374.45 o -7 -5 1 11499.98 11994.37 355.47 o -5 -5 1 28980.31 30730.50 540.96 o -3 -5 1 13004.39 12979.67 322.68 o -1 -5 1 12720.74 12593.14 298.52 o 1 -5 1 10874.52 12423.17 338.21 o 3 -5 1 1099.46 1032.75 132.01 o 5 -5 1 17315.23 17762.92 435.70 o 7 -5 1 1700.18 1677.24 164.79 o 9 -5 1 3208.48 3479.88 162.34 o 11 -5 1 934.28 869.58 107.73 o 13 -5 1 2410.42 2161.50 150.24 o 15 -5 1 337.57 333.48 92.13 o 17 -5 1 1134.33 1044.98 138.48 o 19 -5 1 670.67 553.70 121.18 o 21 -5 1 988.30 1127.73 153.84 o 23 -5 1 858.04 916.27 230.36 o 25 -5 1 151.88 133.73 188.95 o 27 -5 1 1325.61 1349.39 289.89 o 29 -5 1 356.06 512.49 243.30 o 31 -5 1 424.77 435.70 254.52 o -32 -4 1 538.79 413.27 250.21 o -30 -4 1 617.16 622.06 252.79 o -28 -4 1 284.31 238.13 199.30 o -26 -4 1 62.32 26.75 160.48 o -24 -4 1 1080.48 962.00 226.91 o -22 -4 1 2167.18 2050.83 281.27 o -20 -4 1 372.98 430.53 165.65 o -18 -4 1 5546.73 5766.81 231.34 o -16 -4 1 10963.23 11579.22 462.45 o -14 -4 1 636.22 711.59 93.85 o -12 -4 1 59557.33 60772.01 584.80 o -10 -4 1 4302.05 4577.31 152.28 o -8 -4 1 38251.37 40914.77 652.26 o -6 -4 1 3115.82 3422.65 179.46 o -4 -4 1 2250.86 2647.87 152.71 o -2 -4 1 7450.18 7273.24 211.38 o 0 -4 1 7168.04 7785.56 267.89 o 2 -4 1 41975.81 44107.91 606.53 o 4 -4 1 3850.31 4425.20 201.89 o 6 -4 1 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