# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 070402d in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 392.38 _exptl_crystal_F_000 1548.00 _reflns_d_resolution_high 0.8406 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 17.9923 _cell_length_b 9.9694 _cell_length_c 19.8493 _cell_angle_alpha 90.000 _cell_angle_beta 109.406 _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 7618.68 7050.91 179.69 o 4 0 0 15777.75 17338.81 376.60 o 6 0 0 18.94 19.49 11.83 o 8 0 0 3709.64 4127.64 91.55 o 10 0 0 16250.65 17558.54 303.97 o 12 0 0 4162.85 4469.46 153.18 o 14 0 0 6161.93 6838.00 157.69 o 16 0 0 392.49 340.08 54.32 o 18 0 0 2310.77 2440.84 140.79 o 20 0 0 868.11 1087.03 105.53 o 1 1 0 15676.63 16404.87 454.58 o 3 1 0 356.13 424.70 12.43 o 5 1 0 30.69 41.72 11.25 o 7 1 0 4340.02 4713.99 93.06 o 9 1 0 17.34 11.97 12.71 o 11 1 0 88.89 113.05 18.72 o 13 1 0 4937.14 4817.45 96.00 o 15 1 0 4471.82 4547.62 88.94 o 17 1 0 1803.93 1865.63 96.97 o 19 1 0 674.38 812.48 70.42 o 0 2 0 3568.09 3813.96 94.13 o 2 2 0 6889.54 7247.29 100.24 o 4 2 0 24356.54 27203.86 348.59 o 6 2 0 4222.42 4259.61 62.41 o 8 2 0 4717.59 4372.63 174.25 o 10 2 0 5522.96 5269.83 115.14 o 12 2 0 927.32 838.17 43.47 o 14 2 0 424.63 420.41 39.30 o 16 2 0 2692.68 2596.56 92.53 o 18 2 0 479.01 523.37 52.18 o 1 3 0 327.94 237.75 16.91 o 3 3 0 3718.80 3606.40 60.43 o 5 3 0 17953.48 18205.03 524.46 o 7 3 0 20595.15 21630.28 495.21 o 9 3 0 2650.69 2646.04 84.29 o 11 3 0 1707.20 1755.80 117.08 o 13 3 0 146.84 113.42 28.16 o 15 3 0 710.46 639.09 52.22 o 17 3 0 55.80 69.31 34.45 o 19 3 0 1.45 -25.68 35.22 o 0 4 0 6152.62 6429.10 114.15 o 2 4 0 101.29 64.76 14.53 o 4 4 0 17502.25 17837.88 239.46 o 6 4 0 9456.62 10096.51 328.72 o 8 4 0 10708.92 11467.43 563.12 o 10 4 0 1972.45 1816.00 59.55 o 12 4 0 604.25 635.77 70.26 o 14 4 0 654.12 492.61 51.40 o 16 4 0 811.78 781.65 57.14 o 18 4 0 69.65 8.94 46.67 o 1 5 0 4686.07 4512.39 139.91 o 3 5 0 26.57 28.39 18.50 o 5 5 0 1233.13 1393.41 66.89 o 7 5 0 2751.82 2659.65 217.87 o 9 5 0 10934.02 11228.75 920.17 o 11 5 0 10904.91 10624.37 835.20 o 13 5 0 30.54 -9.28 27.95 o 15 5 0 121.99 147.18 42.07 o 17 5 0 669.96 554.40 109.84 o 0 6 0 12969.28 12702.46 215.39 o 2 6 0 11.64 -1.87 13.86 o 4 6 0 710.28 662.56 31.29 o 6 6 0 616.34 653.88 49.01 o 8 6 0 1925.66 1715.74 75.49 o 10 6 0 1513.62 1562.52 76.44 o 12 6 0 216.33 216.26 67.77 o 14 6 0 147.84 177.49 84.33 o 16 6 0 588.66 671.99 63.96 o 1 7 0 11581.24 11130.06 147.75 o 3 7 0 15.07 8.27 15.86 o 5 7 0 13.07 -18.90 25.02 o 7 7 0 5000.02 5247.02 267.05 o 9 7 0 5556.61 6077.95 453.11 o 11 7 0 553.55 754.48 67.33 o 13 7 0 685.81 789.65 72.63 o 15 7 0 210.98 231.43 55.88 o 0 8 0 4485.33 4401.41 155.14 o 2 8 0 3235.94 3250.74 80.64 o 4 8 0 3293.52 3065.04 81.15 o 6 8 0 41.78 68.02 50.24 o 8 8 0 1054.41 1093.79 76.60 o 10 8 0 859.26 926.94 73.79 o 12 8 0 702.94 811.71 127.72 o 14 8 0 159.54 214.12 64.35 o 1 9 0 152.34 166.27 48.78 o 3 9 0 1794.31 1723.13 63.49 o 5 9 0 1410.58 1359.44 61.57 o 7 9 0 193.56 166.79 38.63 o 9 9 0 15.87 -19.74 64.28 o 11 9 0 50.36 25.67 45.15 o 13 9 0 6.71 -26.48 43.82 o 0 10 0 900.98 881.18 105.21 o 2 10 0 1.80 -33.61 54.00 o 4 10 0 28.78 23.12 32.75 o 6 10 0 65.60 55.14 38.75 o 8 10 0 50.87 11.53 63.07 o 10 10 0 5.63 -18.53 32.47 o 1 11 0 71.49 -26.84 43.01 o 3 11 0 801.08 918.85 114.83 o 5 11 0 476.97 618.23 62.67 o 7 11 0 740.10 835.78 73.60 o -19 1 1 505.09 450.46 47.78 o -17 1 1 32.57 22.06 36.67 o -15 1 1 476.63 383.08 31.99 o -13 1 1 7237.23 7862.14 119.32 o -11 1 1 5261.58 5308.73 85.57 o -9 1 1 2613.68 2133.46 78.48 o -7 1 1 3844.42 3587.72 55.82 o -5 1 1 1137.71 1501.66 28.34 o -3 1 1 25359.58 26352.73 266.90 o -1 1 1 26822.83 28156.45 2011.79 o 1 1 1 3884.68 4263.85 62.33 o 3 1 1 18.33 22.93 4.95 o 5 1 1 12670.50 14128.35 200.72 o 7 1 1 80.97 27.61 10.29 o 9 1 1 26128.06 26687.37 396.10 o 11 1 1 5509.90 5286.01 104.31 o 13 1 1 153.25 168.37 24.11 o 15 1 1 56.30 76.55 30.73 o 17 1 1 114.32 171.26 36.56 o 19 1 1 251.90 305.27 53.74 o -20 2 1 3.01 -19.75 34.69 o -18 2 1 1624.48 1621.45 68.43 o -16 2 1 224.16 243.12 36.76 o -14 2 1 3894.16 3643.58 92.38 o -12 2 1 55.37 23.13 16.83 o -10 2 1 1456.48 1435.65 54.25 o -8 2 1 5805.31 5931.22 150.58 o -6 2 1 12532.92 13102.74 155.29 o -4 2 1 51219.11 54616.51 783.02 o -2 2 1 8529.57 9038.67 278.65 o 0 2 1 3413.41 3417.66 50.37 o 2 2 1 6605.23 6951.13 125.48 o 4 2 1 35436.66 37109.97 641.91 o 6 2 1 4860.18 4983.25 120.28 o 8 2 1 22108.80 23647.18 631.71 o 10 2 1 118.50 103.36 17.76 o 12 2 1 2906.08 2742.76 68.94 o 14 2 1 151.01 204.65 32.15 o 16 2 1 2485.77 2443.41 151.36 o 18 2 1 127.51 112.33 38.41 o -19 3 1 1.52 -32.12 32.79 o -17 3 1 1237.68 1244.54 135.79 o -15 3 1 3066.57 2873.29 201.30 o -13 3 1 408.18 403.00 56.85 o -11 3 1 21.77 -2.92 14.96 o -9 3 1 3087.47 3558.82 98.68 o -7 3 1 10573.56 11043.06 236.52 o -5 3 1 10316.79 10155.41 396.31 o -3 3 1 5837.98 6226.75 93.88 o -1 3 1 6607.28 7541.88 127.92 o 1 3 1 9465.25 10371.43 106.05 o 3 3 1 6802.83 6708.64 187.45 o 5 3 1 22398.99 24113.75 694.51 o 7 3 1 9850.30 10162.18 245.62 o 9 3 1 6.58 -5.35 12.98 o 11 3 1 60.90 26.63 20.77 o 13 3 1 339.39 215.67 32.45 o 15 3 1 1282.49 1219.18 60.85 o 17 3 1 872.95 922.94 61.81 o 19 3 1 190.34 193.13 46.36 o -18 4 1 118.62 69.86 38.12 o -16 4 1 1264.28 1164.13 62.48 o -14 4 1 208.17 147.98 32.93 o -12 4 1 1833.94 1686.43 89.46 o -10 4 1 1013.38 901.61 69.93 o -8 4 1 1543.04 1617.96 61.14 o -6 4 1 6568.94 7810.02 250.77 o -4 4 1 2096.44 1995.61 44.93 o -2 4 1 0.78 -10.37 9.99 o 0 4 1 849.97 805.49 39.40 o 2 4 1 1696.84 1697.55 70.14 o 4 4 1 2402.35 2700.98 51.97 o 6 4 1 3670.53 3988.16 159.69 o 8 4 1 563.89 679.24 36.65 o 10 4 1 1965.17 2000.50 77.01 o 12 4 1 331.08 207.64 33.22 o 14 4 1 1348.96 1217.47 118.98 o 16 4 1 298.87 271.03 72.38 o 18 4 1 118.42 96.56 43.06 o -17 5 1 1511.61 1473.52 192.60 o -15 5 1 1116.23 1036.59 60.74 o -13 5 1 2401.96 2283.83 210.58 o -11 5 1 1538.71 1478.71 92.17 o -9 5 1 25.52 41.90 27.91 o -7 5 1 4077.21 4338.82 276.03 o -5 5 1 7292.24 6891.89 158.41 o -3 5 1 9893.02 9858.61 148.53 o -1 5 1 7120.35 6699.16 173.90 o 1 5 1 7.92 9.40 9.40 o 3 5 1 3762.28 3880.54 72.11 o 5 5 1 2483.62 2582.84 104.46 o 7 5 1 812.03 789.70 49.02 o 9 5 1 7.89 14.54 20.01 o 11 5 1 677.59 663.48 74.26 o 13 5 1 480.28 465.31 50.00 o 15 5 1 1123.68 1044.25 101.02 o 17 5 1 1384.62 1312.31 150.37 o -16 6 1 347.36 275.24 45.34 o -14 6 1 350.69 441.01 57.68 o -12 6 1 4723.68 4927.08 508.01 o -10 6 1 1690.67 1636.87 169.41 o -8 6 1 96.47 67.96 69.08 o -6 6 1 39.02 7.72 15.60 o -4 6 1 1625.81 1606.22 47.40 o -2 6 1 11571.84 11709.20 176.67 o 0 6 1 19998.02 19114.47 249.99 o 2 6 1 5469.38 5339.88 84.27 o 4 6 1 121.84 124.40 45.82 o 6 6 1 16.82 -15.01 24.47 o 8 6 1 6220.19 6353.76 508.98 o 10 6 1 1285.71 1417.41 74.67 o 12 6 1 3261.50 3487.22 444.30 o 14 6 1 639.85 638.90 77.42 o 16 6 1 15.83 -8.66 36.18 o -15 7 1 116.86 171.11 50.46 o -13 7 1 627.40 602.02 127.65 o -11 7 1 1177.67 1167.12 111.00 o -9 7 1 150.32 144.21 42.67 o -7 7 1 7.82 -26.57 28.02 o -5 7 1 451.14 437.77 64.35 o -3 7 1 3366.35 3244.15 74.82 o -1 7 1 1741.09 1678.57 50.24 o 1 7 1 12590.90 12617.70 163.60 o 3 7 1 377.09 448.02 34.94 o 5 7 1 309.15 267.57 38.15 o 7 7 1 478.80 522.20 80.99 o 9 7 1 266.56 288.25 47.23 o 11 7 1 1440.51 1549.73 180.82 o 13 7 1 233.60 172.66 49.03 o 15 7 1 486.34 476.19 67.47 o -14 8 1 302.79 271.80 55.06 o -12 8 1 1671.95 1523.57 107.74 o -10 8 1 756.78 683.96 68.28 o -8 8 1 175.87 140.47 44.13 o -6 8 1 35.39 -2.57 60.44 o -4 8 1 583.78 595.00 43.04 o -2 8 1 89.97 65.09 21.02 o 0 8 1 84.93 64.95 23.51 o 2 8 1 81.28 69.57 25.32 o 4 8 1 287.39 261.69 33.95 o 6 8 1 463.32 484.95 44.37 o 8 8 1 2484.47 2411.90 387.37 o 10 8 1 364.50 354.12 59.28 o 12 8 1 47.42 33.99 44.18 o 14 8 1 182.81 296.42 61.48 o -13 9 1 195.41 101.86 53.37 o -11 9 1 547.78 650.69 73.23 o -9 9 1 1060.33 897.12 156.35 o -7 9 1 385.79 431.45 86.77 o -5 9 1 482.80 479.96 45.27 o -3 9 1 21.87 6.84 26.21 o -1 9 1 63.73 47.48 86.13 o 1 9 1 25.55 7.57 31.06 o 3 9 1 1160.32 1193.10 63.04 o 5 9 1 1120.93 1141.49 57.01 o 7 9 1 2547.36 2483.23 154.38 o 9 9 1 575.50 517.56 51.46 o 11 9 1 2.40 1.18 32.43 o -10 10 1 231.63 242.24 86.28 o -8 10 1 1311.33 1506.14 77.29 o -6 10 1 2015.43 2138.07 82.15 o -4 10 1 556.44 670.47 52.62 o -2 10 1 169.77 88.57 64.11 o 0 10 1 105.94 18.42 41.52 o 2 10 1 45.24 -13.42 36.93 o 4 10 1 3511.28 3525.16 125.44 o 6 10 1 3668.17 3978.79 218.38 o 8 10 1 472.93 551.91 60.23 o 10 10 1 3.10 -13.71 34.75 o -7 11 1 138.80 193.33 48.42 o -5 11 1 3.77 -7.50 68.02 o -3 11 1 144.17 184.49 80.43 o -1 11 1 140.62 73.79 47.75 o 1 11 1 378.33 253.28 59.39 o 3 11 1 15.12 0.16 60.52 o 5 11 1 138.78 233.82 60.33 o 7 11 1 629.45 752.68 68.91 o -20 0 2 1265.11 1466.45 114.83 o -18 0 2 3040.01 3077.12 124.39 o -16 0 2 19.56 -14.20 31.35 o -14 0 2 341.48 338.21 49.27 o -12 0 2 784.01 757.71 43.19 o -10 0 2 12941.96 12817.57 260.45 o -8 0 2 1502.94 1394.83 55.05 o -6 0 2 11024.10 11545.31 265.42 o -4 0 2 58024.35 64925.65 1590.82 o -2 0 2 99658.30 105924.78 1605.93 o 0 0 2 992.44 781.24 39.92 o 2 0 2 117184.42 115016.28 2687.26 o 4 0 2 1485.33 1476.15 57.26 o 6 0 2 3493.19 3899.91 83.79 o 8 0 2 12483.13 13069.99 230.97 o 10 0 2 4179.87 3522.38 91.88 o 12 0 2 17381.05 18780.79 335.11 o 14 0 2 26.46 18.23 30.65 o 16 0 2 3216.78 3552.78 164.11 o 18 0 2 829.67 775.63 95.09 o -19 1 2 762.08 903.84 58.33 o -17 1 2 2597.57 2825.11 130.49 o -15 1 2 622.15 610.05 37.03 o -13 1 2 706.15 708.40 32.06 o -11 1 2 55.97 109.49 18.14 o -9 1 2 755.86 674.44 25.00 o -7 1 2 750.08 792.64 22.65 o -5 1 2 52772.46 55285.35 936.63 o -3 1 2 2518.35 2997.83 36.09 o -1 1 2 496.47 528.70 12.80 o 1 1 2 16877.36 17628.99 195.11 o 3 1 2 8229.60 8569.62 117.33 o 5 1 2 826.63 736.47 21.75 o 7 1 2 3990.10 3896.96 61.74 o 9 1 2 174.70 311.11 28.51 o 11 1 2 9392.03 9058.05 129.41 o 13 1 2 5403.99 5380.26 108.54 o 15 1 2 2723.12 2755.80 80.67 o 17 1 2 744.04 756.53 65.49 o 19 1 2 66.64 37.76 56.36 o -20 2 2 188.64 233.14 46.02 o -18 2 2 177.63 246.97 41.11 o -16 2 2 3196.89 3104.12 121.08 o -14 2 2 0.05 -10.53 18.48 o -12 2 2 393.55 329.03 35.01 o -10 2 2 18454.03 18823.89 636.73 o -8 2 2 558.85 700.08 24.86 o -6 2 2 28552.39 31206.25 381.70 o -4 2 2 1913.39 1972.11 38.95 o -2 2 2 68428.91 69536.02 4118.29 o 0 2 2 620.55 578.42 31.49 o 2 2 2 1403.33 1675.02 36.63 o 4 2 2 986.86 1120.24 22.90 o 6 2 2 477.23 546.06 20.18 o 8 2 2 2979.12 2931.64 60.37 o 10 2 2 2997.07 2873.35 89.43 o 12 2 2 177.79 202.99 29.85 o 14 2 2 1173.76 1104.98 52.22 o 16 2 2 572.12 594.80 49.92 o 18 2 2 60.39 78.41 39.31 o -19 3 2 4.90 -48.23 32.15 o -17 3 2 728.91 652.84 61.91 o -15 3 2 189.42 245.33 46.67 o -13 3 2 3500.16 3375.17 144.63 o -11 3 2 3501.67 3436.70 118.56 o -9 3 2 21237.26 21608.01 437.61 o -7 3 2 9465.94 9507.50 212.41 o -5 3 2 13693.61 13203.41 180.63 o -3 3 2 381.29 435.28 19.73 o -1 3 2 2199.53 2632.60 57.32 o 1 3 2 977.12 1005.76 22.07 o 3 3 2 19116.05 19291.44 321.15 o 5 3 2 35345.11 35628.86 761.52 o 7 3 2 3862.10 3619.70 64.58 o 9 3 2 1178.66 1192.60 78.75 o 11 3 2 456.95 370.31 46.67 o 13 3 2 234.55 160.49 30.99 o 15 3 2 11.63 -14.17 28.23 o 17 3 2 188.88 162.03 41.21 o -18 4 2 266.25 193.53 42.25 o -16 4 2 1026.30 953.88 58.67 o -14 4 2 3356.34 3135.53 146.36 o -12 4 2 57.90 42.90 23.26 o -10 4 2 4516.18 4689.67 233.63 o -8 4 2 3569.92 3352.15 136.86 o -6 4 2 5102.18 5081.13 178.65 o -4 4 2 1386.85 1312.62 36.39 o -2 4 2 7029.44 7577.94 308.98 o 0 4 2 44.28 11.94 9.79 o 2 4 2 6767.71 6447.52 133.25 o 4 4 2 36689.75 38816.82 853.11 o 6 4 2 29074.84 28855.54 950.91 o 8 4 2 8613.57 8256.50 415.55 o 10 4 2 7.72 -5.25 20.89 o 12 4 2 363.11 406.29 39.62 o 14 4 2 559.07 546.27 47.21 o 16 4 2 995.46 1157.17 94.04 o 18 4 2 758.57 785.55 96.84 o -17 5 2 5.15 32.08 41.26 o -15 5 2 44.01 -21.95 28.53 o -13 5 2 10619.02 10311.03 631.68 o -11 5 2 873.83 858.56 121.94 o -9 5 2 13052.08 13265.61 1138.85 o -7 5 2 2897.55 3162.70 170.85 o -5 5 2 2175.94 2206.34 53.45 o -3 5 2 3574.36 4038.76 77.25 o -1 5 2 1098.59 975.31 40.14 o 1 5 2 8578.26 8732.77 99.00 o 3 5 2 2785.91 2535.19 63.88 o 5 5 2 3859.01 4233.32 110.29 o 7 5 2 220.52 177.34 31.88 o 9 5 2 1741.82 1525.18 122.61 o 11 5 2 102.86 45.98 33.48 o 13 5 2 110.55 57.66 30.71 o 15 5 2 4.96 -38.12 29.74 o 17 5 2 45.11 69.14 45.76 o -16 6 2 230.24 205.66 51.78 o -14 6 2 110.82 142.40 78.55 o -12 6 2 3101.39 3035.14 223.66 o -10 6 2 183.30 171.51 40.94 o -8 6 2 36.75 9.20 25.63 o -6 6 2 2835.86 2910.10 103.38 o -4 6 2 6371.72 6733.20 184.86 o -2 6 2 1606.80 1518.92 55.20 o 0 6 2 880.72 866.76 38.87 o 2 6 2 978.72 990.30 32.25 o 4 6 2 46.03 34.61 18.96 o 6 6 2 1075.25 1140.66 102.43 o 8 6 2 79.34 32.50 29.73 o 10 6 2 16.10 19.90 35.01 o 12 6 2 11.72 -7.26 37.89 o 14 6 2 208.47 161.20 47.51 o 16 6 2 294.00 297.87 58.75 o -15 7 2 6.82 -21.96 40.65 o -13 7 2 75.26 48.26 44.78 o -11 7 2 273.73 215.85 88.00 o -9 7 2 402.97 373.14 68.84 o -7 7 2 7.66 -14.04 42.33 o -5 7 2 1045.54 995.25 60.30 o -3 7 2 2062.19 1853.13 56.14 o -1 7 2 3712.76 3406.40 72.07 o 1 7 2 4533.09 4416.88 88.95 o 3 7 2 219.67 268.23 29.89 o 5 7 2 923.11 884.71 44.04 o 7 7 2 1102.82 1228.79 101.13 o 9 7 2 13.64 1.54 35.25 o 11 7 2 4900.76 5088.53 468.04 o 13 7 2 631.39 676.10 154.64 o 15 7 2 89.54 46.53 53.64 o -14 8 2 633.59 739.08 75.56 o -12 8 2 55.52 52.91 42.79 o -10 8 2 62.23 35.16 40.48 o -8 8 2 1687.28 1651.26 169.33 o -6 8 2 2181.22 1924.46 86.61 o -4 8 2 1073.95 1039.18 65.08 o -2 8 2 6293.50 6267.68 167.23 o 0 8 2 3434.21 3448.31 104.17 o 2 8 2 1511.50 1475.14 70.26 o 4 8 2 834.83 839.19 57.76 o 6 8 2 265.86 233.22 44.91 o 8 8 2 24.19 -11.10 27.90 o 10 8 2 1157.24 1143.25 159.53 o 12 8 2 609.16 763.72 106.35 o 14 8 2 738.11 742.86 116.55 o 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