# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' hsy74m in Pbc2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 291.41 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7412 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y+1/2, z' 'x, -y+1/2, z+1/2' _cell_length_a 5.4295 _cell_length_b 17.3213 _cell_length_c 24.5995 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 0 0 -32 2832.84 3599.74 189.14 o 1 0 -32 696.37 729.45 107.48 o 1 1 -32 99.08 121.23 67.42 o 0 2 -32 338.37 354.11 102.12 o 1 2 -32 279.99 334.55 72.36 o 1 3 -32 192.33 252.17 72.32 o 0 4 -32 42.32 40.01 100.39 o 1 4 -32 399.84 529.80 78.02 o 1 5 -32 53.37 86.51 106.27 o 0 6 -32 665.14 601.21 166.16 o 1 1 -31 77.71 124.72 67.79 o 2 1 -31 40.17 59.85 75.58 o 0 2 -31 1290.24 1279.77 104.97 o 1 2 -31 843.71 1032.65 79.83 o 2 2 -31 122.62 158.43 76.40 o 1 3 -31 153.66 169.15 67.12 o 2 3 -31 36.21 -12.13 75.93 o 0 4 -31 707.76 962.88 149.44 o 1 4 -31 747.29 1008.61 84.87 o 2 4 -31 216.60 181.86 77.43 o 1 5 -31 50.05 70.72 71.60 o 2 5 -31 319.36 411.17 183.94 o 0 6 -31 1004.22 1175.64 120.23 o 1 6 -31 345.20 358.94 76.52 o 1 7 -31 29.44 -3.07 69.06 o 0 8 -31 233.21 306.85 113.84 o 0 0 -30 1005.93 1221.14 141.66 o 1 0 -30 1368.20 1566.78 177.05 o 2 0 -30 85.53 186.00 100.98 o 3 0 -30 1121.30 1459.82 192.82 o 1 1 -30 870.01 1026.19 80.09 o 2 1 -30 31.39 24.55 68.81 o 3 1 -30 135.53 110.44 85.49 o 0 2 -30 1053.88 1229.72 102.87 o 1 2 -30 291.58 367.53 67.94 o 2 2 -30 83.82 44.84 72.86 o 3 2 -30 282.92 309.61 155.27 o 1 3 -30 40.59 -15.54 64.10 o 2 3 -30 115.60 76.85 73.89 o 0 4 -30 2061.28 2647.33 125.57 o 1 4 -30 325.80 304.21 71.28 o 2 4 -30 33.11 50.60 71.27 o 1 5 -30 104.67 143.44 70.99 o 2 5 -30 85.80 94.92 74.16 o 0 6 -30 99.95 207.01 96.82 o 1 6 -30 35.63 33.81 69.20 o 2 6 -30 662.02 830.74 93.15 o 1 7 -30 95.87 40.66 72.78 o 2 7 -30 491.34 618.37 86.99 o 0 8 -30 346.67 394.67 109.95 o 1 8 -30 315.66 443.64 79.72 o 1 9 -30 110.77 97.22 80.26 o 1 1 -29 117.52 177.46 65.67 o 2 1 -29 6.99 -10.59 69.45 o 3 1 -29 545.03 645.89 93.96 o 0 2 -29 401.79 521.65 100.58 o 1 2 -29 1400.93 1595.71 78.34 o 2 2 -29 78.01 68.63 73.69 o 3 2 -29 656.47 779.87 118.62 o 1 3 -29 501.57 616.88 73.30 o 2 3 -29 175.32 229.80 76.07 o 3 3 -29 90.82 135.77 83.27 o 0 4 -29 670.01 825.39 109.74 o 1 4 -29 203.23 252.76 70.11 o 2 4 -29 1318.08 1682.54 92.97 o 3 4 -29 315.44 361.46 90.31 o 1 5 -29 35.32 3.53 65.60 o 2 5 -29 531.09 599.39 80.28 o 3 5 -29 5.60 19.67 80.53 o 0 6 -29 2394.00 2594.28 179.87 o 1 6 -29 162.31 184.09 69.99 o 2 6 -29 676.19 818.92 92.18 o 3 6 -29 49.31 30.08 116.06 o 1 7 -29 14.25 5.54 69.01 o 2 7 -29 23.88 62.91 77.02 o 0 8 -29 111.43 65.99 96.83 o 1 8 -29 930.32 1005.83 83.30 o 2 8 -29 175.66 238.32 72.02 o 1 9 -29 63.92 52.16 71.83 o 2 9 -29 218.60 192.01 96.44 o 0 10 -29 402.10 315.98 105.32 o 1 10 -29 42.32 36.66 74.26 o 0 0 -28 386.94 579.48 128.90 o 1 0 -28 4334.69 4773.31 212.99 o 2 0 -28 327.81 379.85 109.61 o 3 0 -28 652.67 691.35 132.02 o 1 1 -28 26.14 76.80 62.40 o 2 1 -28 42.68 58.16 69.22 o 3 1 -28 1141.19 1282.25 119.30 o 0 2 -28 845.66 965.17 101.35 o 1 2 -28 301.32 413.84 65.80 o 2 2 -28 732.42 964.08 84.52 o 3 2 -28 5.63 -38.96 78.30 o 1 3 -28 314.58 286.51 63.47 o 2 3 -28 950.93 1113.19 91.84 o 3 3 -28 9.45 -38.97 80.23 o 0 4 -28 305.15 289.17 115.07 o 1 4 -28 275.64 417.06 70.04 o 2 4 -28 1852.65 2228.34 93.49 o 3 4 -28 228.87 299.06 82.59 o 1 5 -28 487.58 599.44 71.34 o 2 5 -28 25.86 8.44 68.55 o 3 5 -28 232.97 263.53 85.56 o 0 6 -28 1601.28 1785.94 210.77 o 1 6 -28 43.13 76.44 64.99 o 2 6 -28 417.11 453.73 85.65 o 3 6 -28 40.61 39.09 60.22 o 1 7 -28 53.73 78.50 68.74 o 2 7 -28 358.72 334.42 80.26 o 3 7 -28 102.05 118.27 93.52 o 0 8 -28 1938.37 2161.37 197.94 o 1 8 -28 40.23 92.15 68.50 o 2 8 -28 589.72 691.62 82.41 o 3 8 -28 88.32 -59.75 193.58 o 1 9 -28 274.09 299.96 76.65 o 2 9 -28 78.58 38.97 40.15 o 0 10 -28 389.87 451.55 112.88 o 1 10 -28 938.38 1071.14 89.32 o 2 10 -28 66.70 111.67 122.79 o 1 11 -28 266.47 59.74 87.96 o 0 12 -28 319.13 377.32 116.47 o 1 12 -28 192.09 146.11 124.69 o 1 1 -27 9.39 2.15 57.10 o 2 1 -27 102.74 137.52 70.04 o 3 1 -27 827.02 1015.32 112.86 o 4 1 -27 11.94 -0.15 21.73 o 0 2 -27 1006.90 1085.08 99.20 o 1 2 -27 3459.31 3836.65 93.94 o 2 2 -27 427.24 566.90 77.23 o 3 2 -27 249.74 327.62 83.05 o 4 2 -27 103.73 135.42 34.02 o 1 3 -27 10.12 -0.71 57.39 o 2 3 -27 84.22 52.20 67.39 o 3 3 -27 834.21 945.40 92.45 o 4 3 -27 303.18 343.15 88.34 o 0 4 -27 3460.82 3732.24 129.06 o 1 4 -27 483.65 561.33 67.46 o 2 4 -27 670.36 736.00 79.60 o 3 4 -27 96.20 138.78 80.89 o 4 4 -27 18.79 37.35 51.99 o 1 5 -27 66.56 62.73 61.11 o 2 5 -27 752.10 1014.97 122.05 o 3 5 -27 13.52 -74.13 77.48 o 0 6 -27 1802.87 1907.55 113.31 o 1 6 -27 322.53 329.43 69.18 o 2 6 -27 1200.56 1460.83 86.08 o 3 6 -27 92.72 127.86 75.41 o 1 7 -27 382.53 400.54 71.85 o 2 7 -27 238.87 203.68 75.91 o 3 7 -27 33.73 45.07 89.25 o 0 8 -27 423.44 483.82 105.08 o 1 8 -27 504.03 651.52 79.06 o 2 8 -27 22.15 -22.12 74.14 o 3 8 -27 555.28 639.67 150.87 o 1 9 -27 442.44 506.11 78.65 o 2 9 -27 105.36 90.28 54.14 o 3 9 -27 293.31 323.56 132.55 o 0 10 -27 744.62 735.56 110.21 o 1 10 -27 30.65 66.05 71.07 o 2 10 -27 373.05 494.06 98.63 o 1 11 -27 64.80 73.29 55.74 o 2 11 -27 16.44 -62.93 116.98 o 0 12 -27 411.02 360.53 112.44 o 1 12 -27 860.24 845.29 107.17 o 2 12 -27 143.14 -7.92 192.46 o 1 13 -27 231.52 192.74 119.76 o 0 0 -26 920.45 1005.80 136.53 o 1 0 -26 2932.97 3225.59 125.20 o 2 0 -26 2652.61 2772.92 133.91 o 3 0 -26 574.87 565.14 115.65 o 4 0 -26 62.53 64.25 82.76 o 1 1 -26 181.97 232.83 61.45 o 2 1 -26 536.66 628.64 81.47 o 3 1 -26 642.01 503.89 160.46 o 4 1 -26 179.91 200.43 61.32 o 0 2 -26 1328.30 1342.24 97.15 o 1 2 -26 1017.59 1151.34 72.92 o 2 2 -26 997.14 1192.32 84.73 o 3 2 -26 270.74 131.57 108.55 o 4 2 -26 49.22 61.91 59.67 o 1 3 -26 3.68 10.25 58.44 o 2 3 -26 330.97 302.46 67.67 o 3 3 -26 444.81 303.49 160.62 o 4 3 -26 1060.95 1264.83 87.77 o 0 4 -26 1945.69 2349.01 117.09 o 1 4 -26 1134.91 1233.72 73.57 o 2 4 -26 329.75 351.28 70.96 o 3 4 -26 27.38 23.83 57.90 o 4 4 -26 164.43 159.74 46.89 o 1 5 -26 41.68 20.17 59.65 o 2 5 -26 23.69 -1.89 65.74 o 3 5 -26 498.77 274.86 162.21 o 4 5 -26 52.10 69.30 80.77 o 0 6 -26 984.03 1098.80 100.10 o 1 6 -26 319.51 381.77 70.56 o 2 6 -26 296.53 420.13 74.48 o 3 6 -26 450.65 162.91 129.79 o 4 6 -26 22.08 -12.75 96.53 o 1 7 -26 1192.28 1205.40 75.33 o 2 7 -26 954.87 1265.77 104.33 o 3 7 -26 6.70 7.39 81.30 o 0 8 -26 1692.18 1885.16 118.01 o 1 8 -26 679.96 776.10 78.10 o 2 8 -26 1057.53 1321.22 133.27 o 3 8 -26 284.93 26.04 160.09 o 1 9 -26 45.70 22.15 65.36 o 2 9 -26 91.29 103.96 68.21 o 3 9 -26 379.54 426.73 132.51 o 0 10 -26 2379.58 2641.50 132.83 o 1 10 -26 1288.02 1464.45 83.44 o 2 10 -26 177.26 207.00 88.86 o 3 10 -26 108.45 22.77 158.81 o 1 11 -26 121.80 38.96 69.86 o 2 11 -26 266.45 298.79 122.59 o 0 12 -26 850.17 870.67 177.79 o 1 12 -26 318.97 328.39 93.65 o 2 12 -26 43.48 138.92 123.40 o 1 13 -26 100.57 105.16 106.74 o 0 14 -26 381.22 269.84 174.18 o 1 14 -26 320.56 400.52 122.83 o 1 1 -25 871.71 966.85 71.14 o 2 1 -25 490.48 603.76 72.60 o 3 1 -25 228.58 193.17 55.61 o 4 1 -25 447.13 538.06 65.93 o 0 2 -25 3476.75 3927.62 297.85 o 1 2 -25 569.76 598.25 64.26 o 2 2 -25 1593.08 1678.63 80.54 o 3 2 -25 899.34 997.69 67.55 o 4 2 -25 77.59 85.39 57.62 o 1 3 -25 368.56 404.85 62.60 o 2 3 -25 623.88 710.37 74.15 o 3 3 -25 269.23 258.98 64.18 o 4 3 -25 279.59 421.53 72.85 o 0 4 -25 329.11 479.96 93.02 o 1 4 -25 2195.07 2300.59 147.25 o 2 4 -25 1400.67 1382.73 131.67 o 3 4 -25 469.80 533.17 70.53 o 4 4 -25 40.96 4.75 62.29 o 1 5 -25 270.79 315.93 64.60 o 2 5 -25 270.92 289.64 70.65 o 3 5 -25 1102.72 1246.14 79.52 o 4 5 -25 150.03 202.12 82.54 o 0 6 -25 2043.55 2044.08 109.86 o 1 6 -25 3374.28 3690.32 238.53 o 2 6 -25 1087.49 1231.16 84.26 o 3 6 -25 590.59 785.93 75.80 o 4 6 -25 63.61 -3.94 94.24 o 1 7 -25 210.56 203.85 64.08 o 2 7 -25 42.05 97.48 69.64 o 3 7 -25 698.76 833.31 155.06 o 4 7 -25 417.10 418.50 112.68 o 0 8 -25 1157.95 1132.57 123.56 o 1 8 -25 391.67 514.78 72.78 o 2 8 -25 494.26 505.43 75.98 o 3 8 -25 1.78 -9.76 84.78 o 4 8 -25 12.60 78.39 141.84 o 1 9 -25 184.33 159.24 66.58 o 2 9 -25 647.30 729.74 84.08 o 3 9 -25 216.53 153.39 150.52 o 0 10 -25 275.68 283.23 91.09 o 1 10 -25 449.48 507.16 75.26 o 2 10 -25 155.30 181.87 89.33 o 3 10 -25 129.08 -37.29 196.05 o 1 11 -25 163.02 197.26 72.14 o 2 11 -25 71.91 85.26 112.17 o 3 11 -25 48.97 132.07 159.22 o 0 12 -25 1505.15 1584.91 253.82 o 1 12 -25 1279.08 1334.18 105.50 o 2 12 -25 494.73 461.77 126.87 o 1 13 -25 71.00 -31.37 102.38 o 2 13 -25 343.36 288.54 173.98 o 0 14 -25 1949.67 1779.68 205.63 o 1 14 -25 572.64 577.43 116.01 o 0 0 -24 10690.22 11451.87 257.67 o 1 0 -24 409.21 479.01 89.47 o 2 0 -24 2547.32 2498.23 97.76 o 3 0 -24 1161.94 1189.32 106.58 o 4 0 -24 860.45 1123.69 161.43 o 1 1 -24 46.67 30.15 55.22 o 2 1 -24 787.27 892.38 64.06 o 3 1 -24 0.49 -40.96 50.75 o 4 1 -24 2960.68 3371.20 161.94 o 0 2 -24 1856.56 2017.33 191.94 o 1 2 -24 1141.86 1217.54 68.73 o 2 2 -24 191.51 186.36 55.80 o 3 2 -24 1152.81 1209.10 73.44 o 4 2 -24 422.19 495.05 72.50 o 1 3 -24 930.45 1173.96 69.29 o 2 3 -24 569.08 608.63 65.49 o 3 3 -24 1104.43 1209.13 76.09 o 4 3 -24 293.19 368.23 70.36 o 0 4 -24 1115.30 1114.15 91.32 o 1 4 -24 1976.61 1905.06 74.54 o 2 4 -24 370.50 358.50 60.83 o 3 4 -24 1082.38 1114.13 74.23 o 4 4 -24 187.51 284.87 73.24 o 1 5 -24 282.26 315.02 62.47 o 2 5 -24 238.15 268.10 60.26 o 3 5 -24 594.02 747.27 72.67 o 4 5 -24 32.46 62.50 75.31 o 0 6 -24 127.08 115.59 96.84 o 1 6 -24 1205.69 1291.43 143.29 o 2 6 -24 82.37 12.62 57.61 o 3 6 -24 32.53 -3.11 61.03 o 4 6 -24 58.17 14.09 96.46 o 1 7 -24 93.33 97.10 62.01 o 2 7 -24 64.09 27.30 58.97 o 3 7 -24 2566.37 3148.35 99.12 o 4 7 -24 214.91 254.33 106.56 o 0 8 -24 633.53 720.54 120.85 o 1 8 -24 3195.93 3350.06 206.99 o 2 8 -24 389.50 496.42 67.61 o 3 8 -24 293.45 398.18 91.15 o 4 8 -24 77.88 111.48 105.78 o 1 9 -24 18.55 -50.59 60.02 o 2 9 -24 939.59 1233.45 81.39 o 3 9 -24 179.32 187.88 101.51 o 4 9 -24 111.12 99.02 105.27 o 0 10 -24 2758.06 2582.31 121.48 o 1 10 -24 525.23 567.54 73.32 o 2 10 -24 3276.28 3252.03 517.06 o 3 10 -24 60.52 59.88 103.59 o 1 11 -24 50.08 -24.96 63.47 o 2 11 -24 489.40 198.35 282.56 o 3 11 -24 255.68 322.18 107.86 o 0 12 -24 16.01 23.69 92.76 o 1 12 -24 289.72 179.81 67.48 o 2 12 -24 1296.68 1480.73 276.54 o 3 12 -24 47.68 -28.52 109.35 o 1 13 -24 89.83 79.18 105.22 o 2 13 -24 1.33 2.83 156.37 o 0 14 -24 638.48 181.62 294.01 o 1 14 -24 698.02 831.34 172.56 o 2 14 -24 155.46 179.65 160.97 o 1 15 -24 442.12 258.20 139.02 o 1 1 -23 355.17 417.22 60.39 o 2 1 -23 916.44 1039.05 56.95 o 3 1 -23 59.76 54.95 51.12 o 4 1 -23 1343.31 1502.50 73.19 o 5 1 -23 105.55 90.06 68.68 o 0 2 -23 4348.58 5002.79 233.86 o 1 2 -23 524.45 559.11 62.43 o 2 2 -23 2446.88 2590.62 129.68 o 3 2 -23 98.11 70.88 57.35 o 4 2 -23 654.97 817.58 74.24 o 5 2 -23 343.05 417.73 74.24 o 1 3 -23 312.10 261.20 56.13 o 2 3 -23 584.86 588.06 62.30 o 3 3 -23 235.43 255.33 62.62 o 4 3 -23 1803.45 1966.98 82.94 o 5 3 -23 4.99 6.79 96.31 o 0 4 -23 2738.55 2727.88 137.66 o 1 4 -23 3189.40 3254.88 178.13 o 2 4 -23 235.62 232.01 56.40 o 3 4 -23 838.05 1050.51 74.86 o 4 4 -23 294.14 451.74 74.97 o 5 4 -23 113.27 74.26 96.93 o 1 5 -23 454.67 548.05 75.36 o 2 5 -23 416.15 405.84 60.40 o 3 5 -23 3871.45 4395.70 97.72 o 4 5 -23 16.55 77.14 72.35 o 5 5 -23 1010.97 766.44 159.80 o 0 6 -23 47.13 -3.95 73.13 o 1 6 -23 2774.53 2983.74 191.93 o 2 6 -23 121.16 116.27 57.71 o 3 6 -23 1850.75 2085.70 109.15 o 4 6 -23 178.67 116.76 95.67 o 1 7 -23 146.01 189.37 61.01 o 2 7 -23 172.09 238.14 60.94 o 3 7 -23 201.60 175.63 64.84 o 4 7 -23 54.42 80.75 95.51 o 0 8 -23 1480.98 1597.55 102.90 o 1 8 -23 424.60 495.14 68.01 o 2 8 -23 2105.13 2410.64 79.43 o 3 8 -23 250.54 261.81 72.42 o 4 8 -23 38.52 9.19 96.17 o 1 9 -23 118.18 136.59 63.52 o 2 9 -23 3.80 -32.45 58.73 o 3 9 -23 551.66 673.23 122.59 o 4 9 -23 35.29 11.50 102.22 o 0 10 -23 4.15 -30.47 83.61 o 1 10 -23 947.12 941.72 76.05 o 2 10 -23 541.19 680.62 78.45 o 3 10 -23 285.87 286.25 107.37 o 4 10 -23 71.44 21.19 103.18 o 1 11 -23 86.82 99.09 64.23 o 2 11 -23 670.40 796.63 95.70 o 3 11 -23 48.07 42.04 102.93 o 0 12 -23 1546.47 1552.32 114.02 o 1 12 -23 20.55 46.03 62.75 o 2 12 -23 2264.43 2616.92 220.48 o 3 12 -23 32.29 -20.99 106.41 o 1 13 -23 158.86 115.86 98.54 o 2 13 -23 812.21 821.97 145.70 o 3 13 -23 15.45 -10.83 105.05 o 0 14 -23 1171.04 468.32 414.02 o 1 14 -23 625.11 636.82 164.73 o 2 14 -23 1027.17 446.12 658.21 o 1 15 -23 262.26 441.99 157.82 o 2 15 -23 118.86 65.70 155.62 o 0 0 -22 5220.90 5133.68 183.75 o 1 0 -22 35.18 54.74 74.96 o 2 0 -22 11150.17 10880.69 237.65 o 3 0 -22 262.77 240.92 76.25 o 4 0 -22 73.57 127.60 78.28 o 5 0 -22 195.95 292.64 101.43 o 1 1 -22 935.00 987.95 63.60 o 2 1 -22 1267.04 1334.33 66.66 o 3 1 -22 79.98 89.73 55.08 o 4 1 -22 681.52 837.32 72.92 o 5 1 -22 209.63 273.70 71.58 o 0 2 -22 312.63 383.84 79.05 o 1 2 -22 2466.91 2709.72 78.35 o 2 2 -22 725.75 793.86 60.15 o 3 2 -22 556.80 580.75 63.90 o 4 2 -22 224.32 202.31 61.85 o 5 2 -22 281.10 292.14 78.71 o 1 3 -22 294.77 319.36 48.42 o 2 3 -22 127.89 63.40 49.92 o 3 3 -22 1433.28 1651.94 75.01 o 4 3 -22 386.17 511.91 74.49 o 5 3 -22 826.26 773.42 113.47 o 0 4 -22 3473.16 3556.74 268.81 o 1 4 -22 1619.85 1702.09 113.57 o 2 4 -22 692.98 745.35 61.28 o 3 4 -22 629.76 644.72 64.73 o 4 4 -22 162.31 228.09 69.12 o 5 4 -22 335.36 388.88 107.77 o 1 5 -22 691.00 697.14 54.51 o 2 5 -22 339.06 311.00 55.99 o 3 5 -22 280.77 272.34 61.56 o 4 5 -22 544.28 654.41 85.49 o 5 5 -22 11.84 -94.41 94.41 o 0 6 -22 317.93 297.90 78.34 o 1 6 -22 727.20 956.67 66.17 o 2 6 -22 113.11 144.55 56.21 o 3 6 -22 603.66 735.81 69.80 o 4 6 -22 28.43 15.26 183.04 o 5 6 -22 73.66 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