# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_sadxpc2c _shelx_title ' sadxpC2c in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 563.48 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.6739 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 25.3166 _cell_length_b 13.7620 _cell_length_c 11.5420 _cell_angle_alpha 90.000 _cell_angle_beta 114.261 _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 2 0 0 96853.07 58833.51 20648.48 o 4 0 0 3285.61 3516.95 116.54 o 6 0 0 317514.78 316218.13 1567.76 o 8 0 0 135384.80 141491.75 2625.20 o 10 0 0 205509.30 207713.80 3099.83 o 12 0 0 74286.03 80746.84 1645.35 o 14 0 0 20726.56 20584.03 656.87 o 16 0 0 31854.04 33938.21 604.80 o 18 0 0 27036.89 27220.43 589.09 o 20 0 0 26116.27 26150.55 626.84 o 22 0 0 21625.10 21576.16 1067.77 o 24 0 0 7510.75 7013.95 1131.93 o 26 0 0 2840.75 2352.24 1171.84 o 28 0 0 5337.92 4926.87 1248.83 o 30 0 0 6930.87 7287.66 1437.00 o 32 0 0 3638.43 1382.83 1399.94 o 1 1 0 22357.22 15337.05 2722.39 o 3 1 0 3215.25 3398.16 111.24 o 5 1 0 16951.02 18594.24 249.28 o 7 1 0 12054.18 13042.85 243.35 o 9 1 0 4175.70 4350.51 150.59 o 11 1 0 1141.68 1360.74 113.66 o 13 1 0 2514.77 2655.43 149.66 o 15 1 0 3974.78 4240.44 206.90 o 17 1 0 281.89 227.77 141.70 o 19 1 0 696.68 827.86 173.29 o 21 1 0 2415.80 2156.51 303.47 o 23 1 0 637.26 678.81 340.41 o 25 1 0 125.71 606.53 696.56 o 27 1 0 288.12 -678.95 752.56 o 29 1 0 723.34 1350.03 917.24 o 31 1 0 360.08 546.71 895.08 o 0 2 0 98217.76 93471.30 5269.01 o 2 2 0 37683.79 38258.20 1143.00 o 4 2 0 656.52 895.71 65.97 o 6 2 0 2404.95 2600.61 98.04 o 8 2 0 40908.61 41671.25 462.16 o 10 2 0 72201.88 74035.30 683.93 o 12 2 0 18818.26 17674.52 350.00 o 14 2 0 6003.06 5983.92 222.20 o 16 2 0 9301.43 9967.84 272.50 o 18 2 0 16638.58 17352.27 347.46 o 20 2 0 15880.74 16335.57 407.83 o 22 2 0 10495.48 10004.88 552.50 o 24 2 0 4391.85 4319.76 604.20 o 26 2 0 2326.69 2062.83 785.51 o 28 2 0 3116.23 2457.98 1002.20 o 30 2 0 3432.54 3904.53 968.88 o 32 2 0 2698.36 2257.05 1046.46 o 1 3 0 5407.45 5162.57 140.47 o 3 3 0 171462.31 169307.22 3271.77 o 5 3 0 35467.58 34177.05 832.87 o 7 3 0 24621.52 24201.07 558.45 o 9 3 0 35519.99 32406.09 897.97 o 11 3 0 31997.55 31133.71 574.64 o 13 3 0 30073.44 30780.45 450.48 o 15 3 0 12358.86 12056.71 264.22 o 17 3 0 9912.88 9268.84 265.25 o 19 3 0 15781.50 16715.28 440.20 o 21 3 0 15027.85 14143.10 548.90 o 23 3 0 4545.84 5515.02 829.48 o 25 3 0 2365.16 2412.39 466.63 o 27 3 0 4235.12 3338.20 525.77 o 29 3 0 3493.61 3636.77 1009.32 o 31 3 0 2097.71 1252.63 944.88 o 0 4 0 11964.88 12751.98 536.03 o 2 4 0 10775.23 10289.78 303.36 o 4 4 0 5071.09 4977.89 129.36 o 6 4 0 1720.46 2417.56 139.99 o 8 4 0 11874.73 12862.71 415.65 o 10 4 0 16234.85 16092.97 307.92 o 12 4 0 103.18 191.43 112.90 o 14 4 0 2510.30 2548.95 192.31 o 16 4 0 1673.15 1914.48 156.23 o 18 4 0 529.04 511.76 178.54 o 20 4 0 2287.89 2454.30 318.31 o 22 4 0 1479.37 1436.55 367.92 o 24 4 0 438.94 234.33 427.57 o 26 4 0 132.39 592.58 480.82 o 28 4 0 138.74 607.11 508.64 o 30 4 0 588.81 377.42 878.98 o 32 4 0 571.88 427.68 1237.42 o 1 5 0 54944.58 51768.44 691.03 o 3 5 0 70523.30 72987.52 650.54 o 5 5 0 45857.84 46777.61 1048.75 o 7 5 0 35630.98 35236.36 425.90 o 9 5 0 47144.42 48676.61 1032.27 o 11 5 0 52122.21 54132.72 1237.49 o 13 5 0 25313.72 26088.96 760.52 o 15 5 0 13186.17 13770.72 537.22 o 17 5 0 15386.93 15915.34 450.21 o 19 5 0 20961.84 21061.32 468.40 o 21 5 0 15873.44 15201.76 593.45 o 23 5 0 5392.99 5147.79 516.59 o 25 5 0 4134.06 4146.00 545.58 o 27 5 0 4143.99 3344.83 566.73 o 29 5 0 4079.47 3948.63 611.22 o 31 5 0 3486.69 3277.45 881.28 o 0 6 0 246.86 205.49 144.95 o 2 6 0 12947.68 12910.87 292.75 o 4 6 0 6989.02 7510.98 230.50 o 6 6 0 74.22 130.04 91.76 o 8 6 0 6037.88 5705.89 243.37 o 10 6 0 5947.14 6054.56 240.92 o 12 6 0 1925.30 2170.88 199.92 o 14 6 0 1326.22 1292.10 164.39 o 16 6 0 739.02 669.39 158.05 o 18 6 0 2547.77 2545.70 227.83 o 20 6 0 1087.11 1040.94 321.30 o 22 6 0 164.10 -66.14 339.40 o 24 6 0 883.12 566.45 424.89 o 26 6 0 382.69 223.47 505.90 o 28 6 0 180.73 118.92 580.12 o 30 6 0 250.51 675.25 835.45 o 1 7 0 34736.20 35000.85 502.91 o 3 7 0 8084.79 8357.53 266.43 o 5 7 0 10882.59 11146.67 459.27 o 7 7 0 21576.26 20936.27 383.18 o 9 7 0 12325.00 12118.03 766.69 o 11 7 0 28956.86 28660.07 1531.32 o 13 7 0 13378.94 12764.59 945.36 o 15 7 0 2569.82 2816.43 277.79 o 17 7 0 9469.85 9544.94 352.47 o 19 7 0 12337.29 12384.84 568.04 o 21 7 0 8824.35 8146.92 501.97 o 23 7 0 3461.91 2871.65 506.27 o 25 7 0 1710.55 1271.96 488.11 o 27 7 0 2534.38 2572.18 611.84 o 29 7 0 3233.02 3274.64 670.32 o 31 7 0 1818.12 647.22 1017.88 o 0 8 0 32455.20 31665.41 1106.27 o 2 8 0 26902.00 24559.30 793.03 o 4 8 0 16329.70 15687.22 389.62 o 6 8 0 13428.65 13283.18 662.57 o 8 8 0 17605.22 17939.69 575.72 o 10 8 0 22692.90 25362.24 1193.73 o 12 8 0 21189.64 22743.98 1161.36 o 14 8 0 8190.95 8913.27 438.99 o 16 8 0 4578.92 5316.52 462.02 o 18 8 0 10231.98 10859.75 648.99 o 20 8 0 9348.44 9161.09 642.46 o 22 8 0 4943.73 4965.64 460.10 o 24 8 0 3033.42 3005.10 520.59 o 26 8 0 1974.82 1298.33 518.34 o 28 8 0 2185.38 1955.43 631.45 o 30 8 0 1876.23 1193.04 735.82 o 1 9 0 12684.95 11837.91 363.84 o 3 9 0 7183.94 7186.08 317.02 o 5 9 0 3219.28 3318.44 232.27 o 7 9 0 3847.30 4254.39 282.72 o 9 9 0 6008.83 6788.79 411.69 o 11 9 0 6883.92 7496.36 727.01 o 13 9 0 1221.73 1247.72 219.56 o 15 9 0 365.21 597.91 205.05 o 17 9 0 815.14 845.05 226.04 o 19 9 0 1118.05 899.95 299.98 o 21 9 0 1526.07 1892.08 399.17 o 23 9 0 174.95 338.64 479.15 o 25 9 0 15.14 -166.76 493.30 o 27 9 0 178.61 418.16 595.00 o 29 9 0 408.71 527.39 724.43 o 0 10 0 23251.18 24436.63 2010.10 o 2 10 0 17994.67 19074.09 658.99 o 4 10 0 10303.89 10540.59 388.37 o 6 10 0 5705.30 6136.39 324.13 o 8 10 0 13153.36 14323.06 458.86 o 10 10 0 18896.32 18313.70 1003.24 o 12 10 0 9363.07 10702.05 1301.37 o 14 10 0 6387.81 6053.11 509.41 o 16 10 0 3107.41 3089.31 367.10 o 18 10 0 3891.63 4222.86 425.59 o 20 10 0 7881.17 6801.58 510.47 o 22 10 0 4391.12 3556.59 471.92 o 24 10 0 1312.52 921.36 542.48 o 26 10 0 1041.22 179.31 511.07 o 28 10 0 1785.45 2171.44 681.56 o 1 11 0 4548.32 4813.11 356.31 o 3 11 0 2081.77 2662.68 260.91 o 5 11 0 3328.32 3740.42 283.97 o 7 11 0 3985.36 4535.57 537.79 o 9 11 0 2529.98 1966.55 277.05 o 11 11 0 353.42 328.47 251.21 o 13 11 0 712.51 1063.97 274.68 o 15 11 0 1527.63 1624.40 530.72 o 17 11 0 646.80 582.91 335.18 o 19 11 0 119.25 158.93 477.37 o 21 11 0 59.88 187.00 405.80 o 23 11 0 328.77 634.91 509.86 o 25 11 0 146.06 239.80 509.21 o 27 11 0 54.48 -57.02 781.23 o 0 12 0 9411.25 10321.81 655.20 o 2 12 0 12303.25 13782.26 478.72 o 4 12 0 5919.27 6540.61 637.10 o 6 12 0 1944.38 2437.04 331.59 o 8 12 0 10029.98 11028.60 1361.50 o 10 12 0 10597.12 11886.80 1129.65 o 12 12 0 6117.54 6487.42 755.14 o 14 12 0 3765.86 4697.26 448.82 o 16 12 0 1403.38 996.09 507.63 o 18 12 0 4275.57 4400.45 486.75 o 20 12 0 4710.55 4457.57 716.57 o 22 12 0 2032.09 1745.76 577.40 o 24 12 0 1301.70 1787.58 957.63 o 1 13 0 6336.21 6898.48 415.24 o 3 13 0 2799.88 2611.48 312.51 o 5 13 0 2639.94 2870.13 364.26 o 7 13 0 5386.12 5620.32 1065.99 o 9 13 0 5040.63 5030.33 509.59 o 11 13 0 3617.05 4675.06 690.39 o 13 13 0 2683.04 2709.72 405.49 o 15 13 0 2317.59 2061.67 406.26 o 17 13 0 3468.03 3511.98 449.18 o 19 13 0 2187.84 1981.48 674.31 o 21 13 0 1454.47 1056.14 618.19 o 23 13 0 1625.26 74.17 834.96 o 0 14 0 2757.54 2308.40 455.67 o 2 14 0 1032.20 625.89 319.76 o 4 14 0 330.66 155.70 317.82 o 6 14 0 296.94 11.84 346.59 o 8 14 0 913.77 738.58 482.68 o 10 14 0 1745.96 1489.82 379.10 o 12 14 0 916.79 559.96 516.53 o 14 14 0 131.11 -381.85 447.18 o 16 14 0 43.00 -14.26 417.57 o 18 14 0 861.53 680.06 644.21 o 20 14 0 545.31 864.34 738.20 o 22 14 0 98.58 -179.73 890.72 o 1 15 0 6923.76 6958.86 490.55 o 3 15 0 3798.88 3978.68 533.89 o 5 15 0 3339.86 2896.78 536.95 o 7 15 0 4013.26 3213.09 655.85 o 9 15 0 4789.01 4828.05 629.25 o 11 15 0 4737.96 4515.21 637.52 o 13 15 0 2575.41 1062.66 599.82 o 15 15 0 1393.48 1614.85 511.56 o 17 15 0 2147.60 1834.35 734.82 o 19 15 0 2424.46 2031.49 843.81 o 21 15 0 1373.16 282.27 1072.05 o 0 16 0 12.76 -122.60 641.52 o 2 16 0 326.15 225.10 405.23 o 4 16 0 634.97 500.59 417.11 o 6 16 0 214.63 370.62 444.52 o 8 16 0 104.48 -273.01 403.73 o 10 16 0 88.52 367.36 457.63 o 12 16 0 243.63 11.21 489.60 o 14 16 0 234.95 164.58 510.00 o 16 16 0 95.20 -483.30 745.01 o 18 16 0 84.65 -58.61 828.78 o 20 16 0 88.09 407.72 1211.76 o 1 17 0 2474.05 2224.88 993.64 o 3 17 0 1420.82 649.12 451.04 o 5 17 0 518.14 75.19 438.74 o 7 17 0 1313.22 1248.43 503.89 o 9 17 0 2257.52 1849.88 578.78 o 11 17 0 1322.85 1409.01 520.32 o 13 17 0 726.66 241.20 494.63 o 15 17 0 703.79 288.41 574.15 o 17 17 0 554.49 444.79 1149.03 o 0 18 0 1145.59 -364.95 872.47 o 2 18 0 731.52 558.29 577.50 o 4 18 0 546.20 -14.29 631.60 o 6 18 0 792.89 958.23 866.98 o 8 18 0 701.14 545.46 778.42 o 10 18 0 736.08 542.37 563.78 o 12 18 0 593.12 180.33 591.69 o 14 18 0 514.44 846.81 1160.44 o 1 19 0 320.35 314.25 721.46 o 3 19 0 206.47 -626.67 731.64 o 5 19 0 15.67 568.84 680.06 o 7 19 0 97.75 -648.19 657.12 o 9 19 0 280.81 686.05 769.29 o -33 1 1 2807.95 3699.97 1061.50 o -31 1 1 6020.73 6828.69 1096.76 o -29 1 1 5147.53 3897.08 803.40 o -27 1 1 3262.44 2384.81 1200.35 o -25 1 1 5216.58 4582.54 699.97 o -23 1 1 16501.26 16572.08 578.70 o -21 1 1 24471.74 25656.58 454.46 o -19 1 1 20251.96 21751.29 403.72 o -17 1 1 13720.77 14315.95 331.37 o -15 1 1 25427.12 26751.80 387.48 o -13 1 1 34451.23 33840.13 741.68 o -11 1 1 57467.30 60053.18 923.78 o -9 1 1 101284.14 104759.54 2162.56 o -7 1 1 16818.66 17400.95 293.38 o -5 1 1 18253.88 19126.72 272.85 o -3 1 1 71801.19 71523.08 1090.12 o -1 1 1 193767.31 186200.73 4483.68 o 1 1 1 101445.27 105151.34 1802.90 o 3 1 1 6723.41 8209.76 338.62 o 5 1 1 62792.57 68835.67 1795.15 o 7 1 1 56972.39 61904.32 1118.33 o 9 1 1 84590.29 87978.34 1857.60 o 11 1 1 49709.34 50556.74 500.26 o 13 1 1 14222.69 14051.61 269.37 o 15 1 1 24278.18 24376.44 397.63 o 17 1 1 21853.32 21853.16 485.81 o 19 1 1 18291.02 19113.74 500.44 o 21 1 1 18015.79 18614.68 568.03 o 23 1 1 7810.10 8010.91 639.33 o 25 1 1 2810.11 3012.03 751.41 o 27 1 1 4798.12 5741.21 935.11 o 29 1 1 5745.37 6466.43 1087.67 o 31 1 1 3035.53 2975.41 1035.72 o -32 2 1 1114.22 2345.75 974.90 o -30 2 1 2669.33 2304.00 887.57 o -28 2 1 1562.52 985.80 704.21 o -26 2 1 1165.09 1423.66 406.80 o -24 2 1 3099.32 3522.60 486.90 o -22 2 1 6706.92 6700.15 370.85 o -20 2 1 7182.57 7102.46 289.32 o -18 2 1 4413.37 4733.50 231.23 o -16 2 1 6192.59 6633.55 242.52 o -14 2 1 8199.74 8156.84 228.62 o -12 2 1 8878.93 7960.72 317.52 o -10 2 1 21861.99 21800.03 421.17 o -8 2 1 13561.87 12158.65 515.24 o -6 2 1 1367.82 1430.63 105.35 o -4 2 1 11656.28 9857.06 300.97 o -2 2 1 23408.19 24145.10 304.83 o 0 2 1 37912.32 38299.50 1745.73 o 2 2 1 15666.00 15182.22 154.53 o 4 2 1 441.74 744.69 84.73 o 6 2 1 25364.51 27058.51 494.46 o 8 2 1 35168.87 34476.37 415.30 o 10 2 1 13847.46 13409.87 260.23 o 12 2 1 12551.79 12129.56 234.15 o 14 2 1 6097.43 6263.15 221.50 o 16 2 1 6173.49 5932.75 230.07 o 18 2 1 8107.50 7572.69 427.40 o 20 2 1 7806.34 7964.81 421.63 o 22 2 1 3891.92 3746.37 448.32 o 24 2 1 808.74 1054.19 440.12 o 26 2 1 1785.13 1345.25 744.72 o 28 2 1 2484.63 807.44 867.94 o 30 2 1 1159.12 1537.41 973.15 o -33 3 1 1405.38 148.43 958.39 o -31 3 1 1386.53 1230.36 871.49 o -29 3 1 797.00 666.53 773.23 o -27 3 1 1729.25 1630.93 437.57 o -25 3 1 1172.39 585.21 421.82 o -23 3 1 3419.22 3050.03 378.84 o -21 3 1 8624.57 9156.34 406.21 o -19 3 1 6947.85 7781.77 375.30 o -17 3 1 5262.31 5774.32 237.20 o -15 3 1 3665.76 3707.27 180.21 o -13 3 1 13854.27 12927.53 310.92 o -11 3 1 56927.29 57866.25 1371.31 o -9 3 1 14669.31 14092.38 739.02 o -7 3 1 5071.80 4717.37 179.72 o -5 3 1 62064.24 62150.21 1604.57 o -3 3 1 11339.94 10908.21 236.00 o -1 3 1 95962.86 94481.79 1313.21 o 1 3 1 90019.83 90400.25 2655.84 o 3 3 1 1734.29 2246.17 95.24 o 5 3 1 23015.59 21827.50 505.10 o 7 3 1 36374.04 37280.82 501.38 o 9 3 1 23835.17 24499.48 279.71 o 11 3 1 13463.23 13293.45 261.43 o 13 3 1 4066.83 4740.50 206.99 o 15 3 1 4007.20 4578.23 235.77 o 17 3 1 6534.46 6715.75 284.77 o 19 3 1 7756.04 7826.87 419.65 o 21 3 1 3084.37 3656.70 462.03 o 23 3 1 1583.33 1927.53 404.70 o 25 3 1 1428.83 1568.98 453.01 o 27 3 1 927.75 690.55 772.04 o 29 3 1 1304.35 1816.89 947.35 o 31 3 1 1448.92 1388.53 1220.31 o -32 4 1 2719.67 3479.53 1053.52 o -30 4 1 3457.06 2808.87 987.94 o -28 4 1 4065.24 4148.47 576.28 o -26 4 1 3528.82 3349.44 479.54 o -24 4 1 4362.13 4077.28 416.77 o -22 4 1 13721.20 14268.60 534.15 o -20 4 1 18463.48 17798.91 451.68 o -18 4 1 13806.46 13500.40 380.74 o -16 4 1 9042.45 8850.99 317.75 o -14 4 1 13462.19 12660.15 333.50 o -12 4 1 56175.32 54990.27 1492.64 o -10 4 1 34697.00 31907.98 1579.41 o -8 4 1 20083.25 19448.80 323.75 o -6 4 1 33666.48 35127.55 400.36 o -4 4 1 19322.40 20520.14 265.04 o -2 4 1 85155.18 92527.48 2866.23 o 0 4 1 30659.38 31718.98 797.97 o 2 4 1 34726.34 36518.44 1108.26 o 4 4 1 27274.84 29679.72 953.03 o 6 4 1 7038.87 6921.40 236.21 o 8 4 1 49254.63 50151.27 566.69 o 10 4 1 46938.95 47253.45 728.08 o 12 4 1 16949.70 17615.92 439.45 o 14 4 1 7290.29 7649.70 232.18 o 16 4 1 8577.09 8704.44 259.34 o 18 4 1 20866.05 21857.41 655.80 o 20 4 1 15852.79 16224.33 685.20 o 22 4 1 3720.70 3866.58 476.21 o 24 4 1 3199.98 3786.45 491.21 o 26 4 1 4344.47 4342.56 576.06 o 28 4 1 3159.11 3538.03 892.67 o 30 4 1 3104.45 1969.01 922.36 o -31 5 1 57.78 -10.95 815.17 o -29 5 1 6.53 -227.94 519.64 o -27 5 1 20.91 -491.74 494.30 o -25 5 1 0.38 -159.86 417.26 o -23 5 1 237.07 264.81 326.49 o -21 5 1 42.08 100.82 211.18 o -19 5 1 94.74 108.94 180.01 o -17 5 1 2.25 -37.91 160.03 o -15 5 1 243.66 138.34 157.83 o -13 5 1 412.28 400.50 144.04 o -11 5 1 6.55 -47.95 104.17 o -9 5 1 1859.99 2739.05 200.42 o -7 5 1 1506.05 1666.04 167.36 o -5 5 1 2237.54 2142.14 135.06 o -3 5 1 27.62 100.00 84.25 o -1 5 1 3020.70 3609.78 209.88 o 1 5 1 5.55 56.24 75.17 o 3 5 1 11832.91 11547.16 219.56 o 5 5 1 1128.84 1299.09 102.94 o 7 5 1 894.66 1211.80 102.17 o 9 5 1 995.23 1024.40 107.68 o 11 5 1 1048.67 1075.70 107.99 o 13 5 1 1346.94 1901.64 173.82 o 15 5 1 571.79 549.74 164.27 o 17 5 1 57.93 22.25 172.65 o 19 5 1 117.87 358.21 273.29 o 21 5 1 178.87 476.03 394.61 o 23 5 1 7.95 -397.45 456.05 o 25 5 1 55.96 123.07 440.80 o 27 5 1 13.12 -109.56 531.55 o 29 5 1 25.58 -197.21 860.54 o -32 6 1 2821.50 2032.90 1149.03 o -30 6 1 4737.52 5146.22 879.74 o -28 6 1 3069.77 2858.95 584.87 o -26 6 1 2936.01 1982.74 541.69 o -24 6 1 5869.40 5902.47 495.68 o -22 6 1 14531.97 13739.92 803.32 o -20 6 1 19590.80 20519.81 509.62 o -18 6 1 12635.65 13406.67 403.60 o -16 6 1 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