# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' zid15 in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 509.16 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.7837 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 13.7781 _cell_length_b 8.0216 _cell_length_c 15.5945 _cell_angle_alpha 90.000 _cell_angle_beta 98.439 _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 17702.85 17930.33 286.24 o 4 0 0 259239.27 259020.14 1452.49 o 6 0 0 308.45 267.50 152.28 o 8 0 0 118213.69 119098.38 1402.19 o 10 0 0 15995.92 15261.87 594.53 o 12 0 0 81698.59 82057.14 1498.50 o 14 0 0 528.83 582.07 250.46 o 16 0 0 933.41 1073.01 175.33 o 1 1 0 54926.98 52793.93 498.50 o 3 1 0 2806.79 5783.35 258.78 o 5 1 0 25031.19 24024.12 524.65 o 7 1 0 4751.08 5406.04 311.87 o 9 1 0 36300.27 35989.04 845.63 o 11 1 0 3254.82 3090.91 276.62 o 13 1 0 25636.32 26419.94 923.51 o 15 1 0 359.72 514.94 245.45 o 17 1 0 14883.35 14992.46 876.83 o 0 2 0 14489.90 15985.97 373.03 o 2 2 0 17056.67 16758.92 417.44 o 4 2 0 5859.33 6156.31 302.05 o 6 2 0 265.22 3448.33 279.51 o 8 2 0 3998.24 4508.20 336.84 o 10 2 0 222.20 44.08 225.41 o 12 2 0 26.38 -27.05 254.45 o 14 2 0 3228.41 2989.40 288.62 o 16 2 0 2748.60 3244.67 303.62 o 1 3 0 15087.40 14036.19 431.65 o 3 3 0 4854.51 4594.88 306.93 o 5 3 0 9782.04 10174.27 430.66 o 7 3 0 10656.72 10784.52 490.80 o 9 3 0 19975.35 18304.29 707.37 o 11 3 0 1.75 425.76 202.36 o 13 3 0 31929.60 31707.34 1075.85 o 15 3 0 7000.65 7150.90 556.39 o 0 4 0 128876.18 135116.33 1447.63 o 2 4 0 193.79 62.11 196.36 o 4 4 0 59203.38 61871.05 1080.12 o 6 4 0 112.48 239.43 213.38 o 8 4 0 43917.36 41489.52 1035.52 o 10 4 0 208.67 -191.35 290.52 o 12 4 0 15714.72 15197.74 789.84 o 14 4 0 868.43 721.35 348.65 o 16 4 0 2047.42 1933.82 236.47 o 1 5 0 62.39 -226.40 235.42 o 3 5 0 9506.68 9443.10 487.66 o 5 5 0 5812.79 5082.67 400.08 o 7 5 0 622.86 638.19 138.26 o 9 5 0 2927.87 2979.41 264.57 o 11 5 0 53.92 332.59 225.40 o 13 5 0 124.01 -77.14 292.52 o 15 5 0 2855.92 3603.41 399.82 o 0 6 0 6812.21 6963.60 444.25 o 2 6 0 737.01 688.30 125.24 o 4 6 0 512.44 603.12 268.50 o 6 6 0 3.86 -165.29 286.51 o 8 6 0 2123.79 2076.23 180.37 o 10 6 0 2066.02 2241.51 206.42 o 12 6 0 973.99 666.25 380.72 o 14 6 0 7544.20 7369.48 651.63 o 1 7 0 372.38 765.40 256.47 o 3 7 0 9560.32 9367.17 572.72 o 5 7 0 15889.82 15689.54 761.84 o 7 7 0 371.21 571.04 295.54 o 9 7 0 13043.90 13090.84 794.54 o 11 7 0 2977.04 3461.20 344.72 o 0 8 0 932.95 1044.97 158.30 o 2 8 0 25.87 -322.57 322.57 o 4 8 0 3482.95 3133.81 315.69 o 6 8 0 3802.47 4363.57 433.95 o 8 8 0 947.59 608.14 390.73 o 10 8 0 8753.72 9448.96 740.96 o 1 9 0 120.49 306.55 270.48 o 3 9 0 74.94 314.56 223.40 o 5 9 0 119.19 123.22 312.56 o 7 9 0 1615.67 1409.73 206.40 o 0 10 0 2220.33 2865.72 300.60 o 2 10 0 229.06 -313.56 360.65 o -17 1 1 14506.36 15131.45 827.65 o -15 1 1 3614.34 3519.64 232.50 o -13 1 1 14492.68 15060.41 689.45 o -11 1 1 8462.05 8476.21 489.46 o -9 1 1 24212.76 22641.84 671.94 o -7 1 1 1293.57 1145.35 159.33 o -5 1 1 32977.68 30653.59 586.56 o -3 1 1 94662.77 94162.43 831.84 o -1 1 1 32.07 -56.10 146.26 o 1 1 1 23178.34 22325.53 351.00 o 3 1 1 4018.87 5644.32 260.89 o 5 1 1 5046.40 4510.30 259.82 o 7 1 1 4794.59 5121.17 323.90 o 9 1 1 25924.84 25357.23 709.29 o 11 1 1 10501.26 10474.86 546.77 o 13 1 1 1396.40 1557.03 149.29 o 15 1 1 6124.83 5936.44 487.19 o 17 1 1 3138.52 2698.62 240.50 o -16 2 1 5502.82 6151.37 562.31 o -14 2 1 126.51 -255.46 278.50 o -12 2 1 21423.31 21714.84 807.64 o -10 2 1 3314.05 3563.09 325.74 o -8 2 1 51874.68 52148.77 998.89 o -6 2 1 32598.85 34484.89 719.44 o -4 2 1 30957.95 26952.25 574.10 o -2 2 1 64473.85 63651.09 771.55 o 0 2 1 149678.11 151596.20 772.82 o 2 2 1 44038.41 42120.78 630.07 o 4 2 1 48006.88 47407.36 742.07 o 6 2 1 53200.56 53928.57 900.77 o 8 2 1 27938.15 26326.78 719.75 o 10 2 1 20967.92 21091.57 735.54 o 12 2 1 4582.67 4557.72 438.03 o 14 2 1 4987.66 5348.47 436.02 o 16 2 1 118.00 118.21 280.50 o -15 3 1 1538.22 1085.10 189.37 o -13 3 1 11501.29 11946.12 660.05 o -11 3 1 13945.68 13453.44 658.37 o -9 3 1 22462.24 22482.05 735.80 o -7 3 1 19469.09 19490.13 621.26 o -5 3 1 6067.68 5334.41 331.02 o -3 3 1 14.11 154.27 180.32 o -1 3 1 17803.28 17533.50 474.26 o 1 3 1 724.11 576.14 92.18 o 3 3 1 45692.53 44461.31 785.25 o 5 3 1 4338.96 4993.41 325.88 o 7 3 1 1086.87 972.91 110.22 o 9 3 1 919.16 1434.75 159.30 o 11 3 1 422.27 53.10 249.46 o 13 3 1 23.69 96.17 215.38 o 15 3 1 605.53 340.63 340.63 o -16 4 1 1979.04 1843.63 229.45 o -14 4 1 1742.44 1930.79 224.44 o -12 4 1 5633.14 6058.76 512.25 o -10 4 1 90.26 -109.20 251.45 o -8 4 1 1071.74 347.67 297.58 o -6 4 1 0.72 160.28 179.32 o -4 4 1 26921.05 24897.62 705.92 o -2 4 1 61.25 46.08 190.34 o 0 4 1 9666.08 10222.66 300.03 o 2 4 1 1087.30 964.94 109.22 o 4 4 1 3454.20 3579.73 297.73 o 6 4 1 21.05 -207.37 207.37 o 8 4 1 532.77 798.48 129.24 o 10 4 1 651.96 166.31 279.52 o 12 4 1 4540.53 3950.09 392.90 o 14 4 1 3689.60 3822.27 339.73 o -15 5 1 562.82 794.46 177.32 o -13 5 1 8767.25 8300.45 643.74 o -11 5 1 2881.93 3055.45 302.64 o -9 5 1 900.68 1210.29 152.29 o -7 5 1 2410.33 2792.92 272.58 o -5 5 1 662.26 68.13 284.54 o -3 5 1 20007.24 18470.73 670.47 o -1 5 1 1138.19 1231.44 115.23 o 1 5 1 14727.28 14061.81 573.52 o 3 5 1 13362.49 13352.88 573.31 o 5 5 1 38306.22 38466.82 988.60 o 7 5 1 13756.39 14579.05 667.47 o 9 5 1 24872.32 24528.57 881.33 o 11 5 1 15164.63 16448.78 770.71 o 13 5 1 8821.33 8684.45 674.82 o 15 5 1 12168.10 11614.29 810.39 o -14 6 1 303.79 434.79 170.31 o -12 6 1 5748.86 5378.80 499.19 o -10 6 1 0.60 -239.43 262.47 o -8 6 1 14783.23 15220.71 742.67 o -6 6 1 12369.90 11835.53 640.19 o -4 6 1 2193.62 1945.07 223.47 o -2 6 1 1137.89 1241.42 128.25 o 0 6 1 10969.79 11099.12 396.14 o 2 6 1 10914.87 10505.71 552.88 o 4 6 1 7274.22 7403.78 495.39 o 6 6 1 20387.29 22844.91 849.79 o 8 6 1 35.74 -92.16 231.41 o 10 6 1 3186.10 3116.65 279.60 o 12 6 1 588.90 434.80 318.59 o -11 7 1 73.44 -204.36 318.57 o -9 7 1 792.27 629.17 349.65 o -7 7 1 2917.16 2819.97 265.56 o -5 7 1 714.02 776.45 148.28 o -1 7 1 667.49 574.07 271.51 o 1 7 1 115.25 303.54 176.32 o 3 7 1 2609.18 2633.56 211.45 o 5 7 1 294.36 31.06 253.46 o 7 7 1 230.95 438.79 128.23 o 9 7 1 3450.52 3449.42 343.74 o 11 7 1 529.16 247.45 336.62 o -10 8 1 14.77 -177.32 332.59 o -8 8 1 13605.70 14498.32 833.66 o -6 8 1 2590.11 2750.67 266.55 o -4 8 1 8952.35 8075.57 624.75 o -2 8 1 3.74 99.18 262.47 o 0 8 1 17938.58 17232.07 582.44 o 2 8 1 2988.31 3268.95 311.66 o 4 8 1 1715.88 1997.94 250.49 o 6 8 1 5219.86 5591.11 502.18 o 8 8 1 67.92 407.73 258.46 o 10 8 1 101.86 -133.24 298.53 o -7 9 1 5306.07 5126.81 499.15 o -5 9 1 173.06 618.11 310.56 o -3 9 1 10277.14 10131.95 680.95 o -1 9 1 841.12 781.46 164.31 o 1 9 1 16626.37 16423.18 860.05 o 3 9 1 5687.05 5104.12 491.17 o 5 9 1 18148.92 16609.26 892.24 o 7 9 1 6890.05 6468.90 597.47 o -2 10 1 83.84 134.24 279.50 o 0 10 1 20.84 75.12 210.94 o 2 10 1 933.94 45.08 367.69 o -16 0 2 12899.13 11196.87 728.27 o -14 0 2 1798.34 2077.12 185.37 o -12 0 2 7029.19 7307.80 463.25 o -10 0 2 1454.25 1280.57 124.25 o -8 0 2 102836.23 104144.20 1297.31 o -6 0 2 78197.11 76746.85 952.99 o -4 0 2 21910.68 21742.46 433.19 o -2 0 2 46441.89 46193.84 502.52 o 0 0 2 606.35 628.39 52.22 o 2 0 2 621.27 499.05 74.16 o 4 0 2 24120.76 24945.26 490.71 o 6 0 2 21702.17 20776.61 535.65 o 8 0 2 6701.48 7731.15 386.16 o 10 0 2 26.95 -42.07 210.37 o 12 0 2 3286.31 3080.77 308.68 o 14 0 2 536.24 542.00 231.43 o 16 0 2 5772.22 5181.23 478.13 o -17 1 2 3562.44 3445.33 300.64 o -15 1 2 5878.08 6907.69 537.30 o -13 1 2 3459.51 3881.55 381.84 o -11 1 2 6352.79 7308.57 461.24 o -9 1 2 8352.44 7945.38 444.42 o -7 1 2 23177.53 23092.08 593.96 o -5 1 2 13234.86 13976.04 426.35 o -3 1 2 26127.50 25163.25 476.88 o -1 1 2 20.04 -81.15 150.27 o 1 1 2 10547.17 10759.72 285.14 o 3 1 2 1001.96 2659.71 221.48 o 5 1 2 1558.37 1563.42 153.33 o 7 1 2 198.49 877.59 104.19 o 9 1 2 299.16 229.42 225.41 o 11 1 2 1925.92 2425.95 252.52 o 13 1 2 375.18 442.81 233.43 o 15 1 2 547.40 532.98 165.30 o -16 2 2 1447.20 1709.29 192.37 o -14 2 2 6368.96 6886.20 518.29 o -12 2 2 202.17 79.14 230.42 o -10 2 2 1623.34 1833.70 203.41 o -8 2 2 5562.43 5740.88 368.02 o -6 2 2 99151.58 97895.70 1210.83 o -4 2 2 3.06 -201.36 201.36 o -2 2 2 34202.71 34447.51 583.07 o 0 2 2 51.30 223.50 124.52 o 2 2 2 329.12 -127.24 183.35 o 4 2 2 12007.47 11822.42 395.96 o 6 2 2 20714.87 21573.76 594.60 o 8 2 2 24.12 -74.13 205.37 o 10 2 2 1152.21 1218.37 135.26 o 12 2 2 362.15 361.66 228.42 o 14 2 2 0.74 -253.45 253.45 o 16 2 2 29.31 121.22 333.59 o -15 3 2 7548.78 8121.84 605.55 o -13 3 2 3448.40 3214.00 295.64 o -11 3 2 2255.79 2513.21 234.49 o -9 3 2 4356.02 5044.29 373.91 o -7 3 2 10325.35 10858.22 488.77 o -5 3 2 16045.44 15772.54 544.82 o -3 3 2 3892.45 3261.98 284.78 o -1 3 2 26021.93 25917.72 575.14 o 1 3 2 5380.27 6636.54 336.09 o 3 3 2 64561.27 64820.53 960.32 o 5 3 2 12520.51 12651.51 479.06 o 7 3 2 78437.80 75650.46 1248.59 o 9 3 2 323.45 682.24 122.22 o 11 3 2 36521.43 35210.69 1050.70 o 13 3 2 19.71 -282.50 282.50 o 15 3 2 11927.59 11187.49 721.16 o -16 4 2 7303.53 7474.59 646.61 o -14 4 2 2828.51 3047.33 236.49 o -12 4 2 5744.28 5280.94 505.24 o -10 4 2 4605.87 5478.05 460.10 o -8 4 2 3849.25 3203.53 326.77 o -6 4 2 10554.08 9843.12 509.82 o -4 4 2 4230.87 4525.73 364.95 o -2 4 2 12371.23 11904.11 487.13 o 0 4 2 2199.91 2328.55 157.42 o 2 4 2 26405.11 26913.81 696.01 o 4 4 2 1623.28 3355.98 320.67 o 6 4 2 15707.27 15289.49 608.65 o 8 4 2 5726.24 5665.74 391.02 o 10 4 2 3361.72 3931.67 374.83 o 12 4 2 5928.64 5264.91 506.24 o 14 4 2 2615.64 2629.39 310.64 o -15 5 2 257.85 395.71 332.60 o -13 5 2 15.71 -114.20 287.51 o -11 5 2 6006.39 5825.42 515.28 o -9 5 2 3600.31 3161.08 287.64 o -7 5 2 252.41 0.00 249.45 o -5 5 2 10776.77 11256.99 561.95 o -3 5 2 11444.60 11012.88 531.97 o -1 5 2 402.58 132.24 208.39 o 1 5 2 16679.88 18378.26 636.99 o 3 5 2 1017.33 1278.49 141.28 o 5 5 2 8500.66 8366.74 466.44 o 7 5 2 22121.49 22703.66 812.93 o 9 5 2 152.90 -177.32 260.47 o 11 5 2 2159.14 2510.08 288.58 o -14 6 2 17488.81 18900.73 977.40 o -12 6 2 2042.66 2242.47 216.43 o -10 6 2 20892.90 21362.46 926.84 o -8 6 2 5454.46 5482.42 487.19 o -6 6 2 84828.25 83914.16 1586.44 o -4 6 2 8518.10 8398.08 506.51 o -2 6 2 29342.21 28920.61 860.25 o 0 6 2 30572.32 29792.38 1045.13 o 2 6 2 22458.85 21833.65 774.93 o 4 6 2 22719.10 22687.16 789.90 o 6 6 2 41674.27 40732.27 1134.14 o 8 6 2 539.04 776.43 286.53 o 10 6 2 33.21 105.19 250.45 o 12 6 2 680.09 761.41 297.55 o -11 7 2 13439.88 12630.80 813.56 o -9 7 2 3325.91 4183.96 385.83 o -7 7 2 1527.05 1523.98 179.35 o -5 7 2 5035.73 4692.25 450.08 o -3 7 2 11403.85 9304.12 595.93 o -1 7 2 11182.95 10262.24 610.98 o 1 7 2 9494.79 9546.79 573.73 o 3 7 2 59540.18 62107.43 1394.92 o 5 7 2 3199.66 2871.22 285.62 o 7 7 2 25679.60 27425.13 1020.81 o 9 7 2 7507.85 7560.53 625.62 o 11 7 2 28787.76 29510.65 1195.58 o -10 8 2 6256.46 6083.58 556.33 o -8 8 2 136.48 323.58 303.54 o -6 8 2 2988.60 2929.16 304.64 o -4 8 2 1815.44 1992.95 181.36 o -2 8 2 10063.94 10163.93 645.90 o 0 8 2 187.16 183.92 211.38 o 2 8 2 14566.90 14881.47 755.61 o 4 8 2 2955.19 2718.74 267.56 o 6 8 2 2484.47 2544.21 257.53 o 8 8 2 190.38 -259.47 259.47 o 10 8 2 6504.00 6828.48 551.33 o -7 9 2 196.90 89.16 272.49 o -5 9 2 85.85 83.15 274.49 o -3 9 2 543.23 197.36 318.58 o -1 9 2 353.88 344.63 303.55 o 1 9 2 336.02 349.63 307.56 o 3 9 2 4369.44 4250.49 443.99 o 5 9 2 110.17 -327.59 327.59 o 7 9 2 3577.98 4069.66 420.90 o -2 10 2 11740.10 11293.99 814.38 o 0 10 2 2725.59 2698.16 269.05 o 2 10 2 15500.36 16327.60 915.00 o -17 1 3 51.55 281.50 224.40 o -15 1 3 668.40 67.12 279.52 o -13 1 3 3189.06 3333.23 314.68 o -11 1 3 6040.94 5539.57 448.18 o -9 1 3 25214.23 25403.35 726.36 o -7 1 3 4090.16 3968.44 277.73 o -5 1 3 76372.80 75535.39 936.52 o -3 1 3 22603.71 23289.79 492.95 o -1 1 3 24590.93 25362.58 421.56 o 1 1 3 3516.59 3497.61 225.75 o 3 1 3 120393.97 127309.78 1105.11 o 5 1 3 2245.97 2985.94 240.56 o 7 1 3 34477.80 34541.61 763.33 o 9 1 3 4253.36 4149.14 353.86 o 11 1 3 11062.35 10626.53 582.89 o 13 1 3 166.49 545.98 196.35 o 15 1 3 7727.79 8380.66 567.47 o -16 2 3 6377.29 6499.78 524.27 o -14 2 3 11503.17 11245.59 642.98 o -12 2 3 9765.68 10503.76 593.80 o -10 2 3 27943.05 28277.50 851.01 o -8 2 3 10623.70 10865.58 476.74 o -6 2 3 48664.03 47663.45 860.42 o -4 2 3 8701.40 9745.14 387.60 o -2 2 3 1461.26 2394.41 234.53 o 0 2 3 68.49 23.98 284.51 o 2 2 3 4396.72 3998.50 259.81 o 4 2 3 261.67 61.11 161.30 o 6 2 3 0.22 246.44 139.25 o 8 2 3 49289.53 47834.11 1004.81 o 10 2 3 16834.34 18393.71 717.96 o 12 2 3 16024.39 15494.64 709.64 o 14 2 3 1174.56 1312.50 169.32 o 16 2 3 15020.62 14321.61 829.70 o -15 3 3 586.60 631.16 338.62 o -13 3 3 602.91 785.45 290.54 o -11 3 3 745.93 767.44 130.24 o -9 3 3 5573.19 5284.82 434.14 o -7 3 3 72.01 -150.27 204.37 o -5 3 3 21.58 501.89 183.33 o -3 3 3 1277.29 1399.92 147.31 o -1 3 3 22839.09 21645.28 542.19 o 1 3 3 7602.35 8883.10 370.38 o 3 3 3 24228.87 23776.79 620.51 o 5 3 3 70.22 1558.79 183.33 o 7 3 3 3989.42 3773.19 329.80 o 9 3 3 675.21 710.33 265.50 o 11 3 3 2659.15 2685.66 223.47 o 13 3 3 693.38 1072.99 147.27 o 15 3 3 500.85 629.15 267.49 o -16 4 3 3090.75 3108.46 258.54 o -14 4 3 5727.68 6837.30 577.38 o -12 4 3 46.20 256.46 287.51 o -10 4 3 13088.60 13410.75 675.35 o -8 4 3 966.79 1179.26 135.26 o -6 4 3 61974.72 60849.37 1191.32 o -4 4 3 7836.21 8131.44 446.45 o -2 4 3 22161.56 22642.28 628.95 o 0 4 3 953.61 1223.31 89.52 o 2 4 3 20263.38 18546.47 597.46 o 4 4 3 2010.99 2367.07 241.52 o 6 4 3 23415.40 21784.78 733.03 o 8 4 3 1916.10 2074.25 207.42 o 10 4 3 9.07 116.21 221.39 o 12 4 3 19.54 -102.18 306.55 o 14 4 3 2213.18 2405.82 227.46 o -15 5 3 8076.32 8601.08 686.76 o -13 5 3 1726.76 2204.32 226.44 o -11 5 3 5473.50 5267.71 519.25 o -9 5 3 7173.90 7205.41 529.43 o -7 5 3 3913.52 4289.99 414.97 o -5 5 3 25067.14 25888.00 825.66 o -3 5 3 4543.55 4929.49 376.96 o -1 5 3 36694.71 35951.79 888.16 o 1 5 3 54.70 -61.11 207.37 o 3 5 3 76272.45 76453.46 1330.56 o 5 5 3 1211.97 1716.36 187.37 o 7 5 3 34996.09 32917.98 999.50 o 9 5 3 2632.32 2567.39 235.49 o 11 5 3 19728.49 20067.84 896.57 o 13 5 3 3104.50 2903.08 270.57 o -14 6 3 12617.79 12717.21 862.59 o -12 6 3 174.97 430.77 315.57 o -10 6 3 6097.99 6025.87 577.42 o -8 6 3 47.56 312.56 261.47 o -6 6 3 9814.58 9500.18 620.91 o -4 6 3 3.17 506.90 226.40 o -2 6 3 29373.18 30362.74 911.52 o 0 6 3 11559.07 11807.19 408.31 o 2 6 3 2446.72 2350.01 233.50 o 4 6 3 3384.09 3267.33 332.75 o 6 6 3 5643.93 5875.70 476.19 o 8 6 3 4500.08 4198.71 395.92 o 12 6 3 10846.96 9681.88 711.05 o -11 7 3 68.16 -124.22 328.59 o -9 7 3 688.64 788.46 311.58 o 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