# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' rje96 in R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 460.73 _exptl_crystal_F_000 1812.00 _reflns_d_resolution_high 0.7456 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 19.9170 _cell_length_b 19.9170 _cell_length_c 15.6079 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 -1 2 0 55565.70 53989.18 957.39 o 0 3 0 6097.35 6121.03 113.76 o -2 4 0 5367.42 5550.68 106.10 o -4 5 0 28621.94 29244.66 886.73 o -1 5 0 1287.05 965.29 98.08 o -3 6 0 2732.78 2983.52 291.39 o 0 6 0 10444.65 10688.42 284.59 o -5 7 0 1265.58 997.69 38.74 o -2 7 0 6951.21 6828.56 712.79 o -7 8 0 1222.09 1343.36 45.38 o -4 8 0 7844.51 7484.17 295.07 o -1 8 0 14555.20 15568.08 473.77 o -6 9 0 3514.12 3709.30 131.98 o -3 9 0 349.86 457.38 33.81 o 0 9 0 7917.72 8184.44 251.56 o -8 10 0 17894.47 16730.35 376.39 o -5 10 0 145.23 162.06 19.19 o -2 10 0 6926.99 6953.71 373.34 o -10 11 0 340.74 375.09 30.82 o -7 11 0 5722.20 5201.15 398.52 o -4 11 0 48.67 45.24 33.00 o -1 11 0 1189.90 975.85 55.32 o -9 12 0 325.20 416.25 59.76 o -6 12 0 6697.34 5991.59 129.44 o -3 12 0 408.06 356.03 26.53 o 0 12 0 1105.52 845.98 102.09 o -11 13 0 5941.76 5922.24 108.24 o -8 13 0 1806.67 2043.13 242.27 o -5 13 0 5433.84 4834.58 307.80 o -2 13 0 406.55 422.12 54.93 o -13 14 0 1787.93 1592.43 102.58 o -10 14 0 341.98 298.77 44.39 o -7 14 0 3720.60 3468.82 392.33 o -4 14 0 3846.62 4015.14 171.30 o -1 14 0 861.44 880.47 93.11 o -12 15 0 328.96 370.75 48.85 o -9 15 0 2340.50 2174.56 58.56 o -6 15 0 5239.27 4910.76 811.77 o -3 15 0 964.47 830.47 58.80 o 0 15 0 44.93 -10.69 44.62 o -14 16 0 44.24 75.43 101.25 o -11 16 0 97.40 54.48 70.96 o -8 16 0 4574.98 4678.49 187.81 o -5 16 0 71.20 103.02 77.74 o -2 16 0 2633.73 2802.36 285.66 o -13 17 0 87.72 -56.77 85.43 o -10 17 0 1285.50 1171.72 159.10 o -7 17 0 137.11 209.08 78.56 o -4 17 0 98.76 80.45 57.85 o -1 17 0 22.38 -17.18 61.47 o -15 18 0 247.51 64.18 77.74 o -12 18 0 542.03 688.00 89.49 o -9 18 0 76.59 19.87 84.97 o -6 18 0 1819.14 1813.90 135.18 o -3 18 0 46.24 52.71 50.84 o 0 18 0 286.47 302.83 89.49 o -17 19 0 203.79 184.41 76.84 o -14 19 0 3.03 -11.05 47.93 o -11 19 0 8.61 -43.84 43.84 o -8 19 0 539.90 374.44 89.04 o -5 19 0 6.98 -16.82 62.77 o -2 19 0 155.21 168.76 61.96 o -19 20 0 13.15 102.74 66.44 o -16 20 0 80.69 51.53 84.07 o -13 20 0 26.76 6.78 52.42 o -10 20 0 535.15 622.88 67.42 o -7 20 0 167.06 79.68 71.99 o -4 20 0 8.58 -23.63 50.74 o -1 20 0 155.15 85.06 95.82 o -18 21 0 16.48 37.97 76.84 o -15 21 0 150.87 117.00 62.16 o -12 21 0 50.45 72.02 137.40 o -9 21 0 33.46 -32.07 52.12 o -6 21 0 387.02 627.10 80.90 o -3 21 0 0.18 -60.57 60.57 o 0 21 0 48.31 -63.58 63.58 o -20 22 0 123.66 403.57 160.46 o -17 22 0 279.14 234.16 134.24 o -14 22 0 50.54 132.70 152.09 o -11 22 0 426.28 383.63 54.27 o -8 22 0 147.68 202.04 62.00 o -5 22 0 9.16 52.82 146.44 o -2 22 0 41.77 0.09 163.17 o -19 23 0 0.31 -21.31 139.66 o -16 23 0 323.27 223.53 249.95 o -13 23 0 623.17 752.28 81.01 o -10 23 0 5.52 -16.00 55.71 o -7 23 0 130.81 76.63 297.41 o -4 23 0 450.32 580.50 91.99 o -18 24 0 241.04 37.32 133.34 o -15 24 0 214.43 181.34 147.80 o -12 24 0 64.11 149.20 87.69 o -9 24 0 408.64 525.46 90.34 o -3 24 0 160.89 227.80 135.60 o -17 25 0 12.32 -20.79 101.25 o -14 25 0 208.83 365.99 78.33 o -11 25 0 145.81 152.17 75.08 o -8 25 0 230.45 231.42 118.42 o -16 26 0 47.05 144.64 121.13 o -13 26 0 0.03 -82.26 82.26 o -10 26 0 7.45 104.86 127.46 o -1 1 1 20780.24 20860.24 351.11 o -3 2 1 5182.63 5417.37 104.14 o 0 2 1 9471.73 9811.66 125.04 o -5 3 1 8072.76 7999.76 121.27 o -2 3 1 15350.87 14631.24 254.96 o 1 3 1 16330.75 14991.06 378.01 o -7 4 1 18.08 57.82 33.02 o -4 4 1 12936.53 13640.45 271.16 o -1 4 1 193560.73 188540.20 4205.44 o 2 4 1 5359.30 5421.81 129.61 o -9 5 1 589.82 634.16 74.89 o -6 5 1 2666.42 2924.42 83.49 o -3 5 1 1557.97 1137.08 49.27 o 0 5 1 559.08 368.08 16.96 o 3 5 1 83.54 127.39 31.90 o -11 6 1 417.76 381.82 34.58 o -8 6 1 1800.01 1962.97 71.76 o -5 6 1 17675.28 19098.35 283.12 o -2 6 1 2299.34 2003.91 53.33 o 1 6 1 1067.89 1125.73 25.22 o 4 6 1 4082.26 4756.50 129.11 o -13 7 1 737.95 644.39 61.18 o -10 7 1 2789.18 2840.05 119.78 o -7 7 1 2484.05 2528.15 120.45 o -4 7 1 20615.51 20160.73 1646.59 o -1 7 1 468.32 523.59 59.70 o 2 7 1 15751.32 16486.72 360.88 o 5 7 1 1111.58 1303.55 76.72 o -15 8 1 109.27 204.17 90.59 o -12 8 1 26.26 6.02 33.79 o -9 8 1 0.04 84.09 35.16 o -6 8 1 9810.89 9911.60 368.37 o -3 8 1 404.23 423.56 71.87 o 0 8 1 4649.32 5144.50 196.37 o 3 8 1 89.59 132.40 24.18 o 6 8 1 738.95 812.52 48.83 o -17 9 1 126.02 137.12 54.19 o -14 9 1 9647.41 9379.10 158.17 o -11 9 1 1118.61 1212.20 58.16 o -8 9 1 401.08 410.59 25.79 o -5 9 1 2003.72 2224.16 235.94 o -2 9 1 2097.67 2250.52 87.69 o 1 9 1 477.07 439.08 24.19 o 4 9 1 48.66 42.76 35.75 o 7 9 1 1106.78 1254.93 231.42 o -19 10 1 1.69 44.03 47.32 o -16 10 1 173.94 115.38 35.39 o -13 10 1 1.22 26.22 49.72 o -10 10 1 17922.74 18275.57 452.17 o -7 10 1 8765.21 9596.90 418.54 o -4 10 1 603.44 648.65 38.98 o -1 10 1 27385.54 26056.80 786.95 o 2 10 1 0.91 20.77 27.06 o 5 10 1 175.50 225.44 103.51 o 8 10 1 649.52 520.91 57.09 o -21 11 1 808.40 532.34 69.03 o -18 11 1 1.98 128.16 99.44 o -15 11 1 283.28 146.60 77.31 o -12 11 1 2835.78 2651.79 60.79 o -9 11 1 2738.30 2718.68 74.13 o -6 11 1 664.15 864.63 147.35 o -3 11 1 7952.70 7672.14 543.74 o 0 11 1 1866.67 1728.90 70.28 o 3 11 1 577.68 542.96 52.77 o 6 11 1 3121.43 3009.39 174.92 o 9 11 1 97.57 126.80 56.11 o -20 12 1 699.52 752.67 69.35 o -17 12 1 2053.61 1922.17 240.42 o -14 12 1 638.56 565.84 52.73 o -11 12 1 1150.20 1191.07 43.19 o -8 12 1 2158.17 2673.80 322.27 o -5 12 1 2938.68 2708.78 147.80 o -2 12 1 6531.82 6482.27 407.43 o 1 12 1 1475.13 1342.96 96.19 o 4 12 1 1880.24 1947.44 80.35 o 7 12 1 1228.16 1311.01 111.19 o 10 12 1 0.19 128.15 59.10 o -25 13 1 3.61 -65.14 65.14 o -22 13 1 774.33 756.63 108.48 o -19 13 1 274.02 180.20 55.44 o -16 13 1 56.31 138.33 38.61 o -13 13 1 1632.34 1499.72 74.14 o -10 13 1 746.22 771.06 49.72 o -7 13 1 5447.04 5865.21 130.69 o -4 13 1 5031.99 4685.65 445.21 o -1 13 1 1073.37 976.35 39.38 o 2 13 1 480.01 477.42 78.19 o 5 13 1 2755.28 2566.41 198.42 o 8 13 1 76.46 101.55 53.03 o 11 13 1 41.38 81.13 152.32 o -21 14 1 154.83 55.14 75.93 o -18 14 1 653.08 807.50 73.19 o -15 14 1 311.30 389.68 70.96 o -12 14 1 92.80 129.99 90.40 o -9 14 1 322.58 374.71 46.95 o -6 14 1 6222.84 6072.75 366.56 o -3 14 1 1318.36 1072.32 86.13 o 0 14 1 297.58 309.13 72.28 o 3 14 1 263.57 147.43 67.35 o 6 14 1 4.13 -66.89 66.89 o 9 14 1 141.31 31.97 196.62 o 12 14 1 70.59 488.15 117.52 o -23 15 1 143.87 34.49 89.49 o -20 15 1 22.89 31.23 54.63 o -17 15 1 0.00 -43.43 43.43 o -14 15 1 396.24 306.45 81.36 o -11 15 1 0.03 144.25 48.83 o -8 15 1 216.09 215.12 79.55 o -5 15 1 3750.63 3419.79 81.00 o -2 15 1 3927.01 3468.51 268.93 o 1 15 1 83.71 132.88 75.93 o 4 15 1 426.01 543.74 145.54 o 7 15 1 293.61 132.34 60.48 o 10 15 1 2.18 -69.61 69.61 o -25 16 1 10.29 125.65 122.04 o -22 16 1 85.75 195.12 69.71 o -19 16 1 8.87 36.19 74.99 o -16 16 1 168.22 317.85 60.72 o -13 16 1 150.49 122.14 92.21 o -10 16 1 184.92 118.26 43.24 o -7 16 1 545.52 580.94 47.01 o -4 16 1 382.79 408.54 152.32 o -1 16 1 3554.05 3328.78 342.16 o 2 16 1 0.55 -66.89 66.89 o 5 16 1 851.88 915.73 115.71 o 8 16 1 200.49 104.90 77.27 o -24 17 1 61.86 -65.99 196.16 o -21 17 1 341.90 385.49 73.17 o -18 17 1 769.77 710.09 127.46 o -15 17 1 1302.74 1246.35 80.17 o -12 17 1 229.00 321.47 53.54 o -9 17 1 1045.93 1156.91 99.55 o -6 17 1 148.80 211.36 86.97 o -3 17 1 3050.91 2965.83 249.95 o 0 17 1 15.89 -21.70 65.99 o 3 17 1 545.04 193.45 84.07 o 6 17 1 482.25 587.59 123.84 o -23 18 1 196.60 272.98 73.56 o -20 18 1 3.36 -54.30 54.30 o -17 18 1 640.71 589.23 229.16 o -14 18 1 114.09 22.09 57.44 o -11 18 1 46.53 20.89 62.88 o -8 18 1 1334.50 1308.09 99.30 o -5 18 1 5.92 -10.85 46.26 o -2 18 1 4.27 77.49 55.91 o 1 18 1 113.39 94.01 85.88 o 4 18 1 86.32 261.25 94.92 o -22 19 1 108.84 127.51 81.81 o -19 19 1 298.26 409.66 80.13 o -16 19 1 415.51 324.12 79.55 o -13 19 1 614.00 626.63 55.60 o -10 19 1 1268.28 1220.29 151.47 o -7 19 1 1532.26 1518.39 80.07 o -4 19 1 1412.62 1267.20 80.13 o 2 19 1 36.97 -84.07 84.07 o -24 20 1 95.89 215.15 120.23 o -21 20 1 239.49 322.26 78.07 o -18 20 1 19.49 -38.83 101.25 o -15 20 1 524.09 552.25 125.65 o -12 20 1 4.69 -2.18 142.83 o -9 20 1 1181.99 1108.62 65.12 o -6 20 1 412.64 466.49 72.53 o -3 20 1 53.15 251.31 97.63 o 0 20 1 23.45 -84.07 84.07 o 3 20 1 271.81 267.34 232.32 o -23 21 1 23.51 6.33 117.52 o -20 21 1 2.63 -30.78 203.85 o -17 21 1 281.59 462.82 148.70 o -14 21 1 123.55 114.67 97.77 o -11 21 1 110.59 38.48 53.36 o -8 21 1 83.43 83.24 149.61 o -5 21 1 158.25 347.56 70.27 o -2 21 1 20.05 94.05 63.54 o 1 21 1 1099.30 1294.50 150.96 o -22 22 1 1.24 242.27 132.88 o -19 22 1 415.75 359.90 81.86 o -16 22 1 188.81 336.93 132.88 o -13 22 1 11.67 -53.52 66.73 o -10 22 1 0.29 104.50 165.88 o -7 22 1 659.91 823.32 179.89 o -4 22 1 0.33 -78.65 78.65 o -1 22 1 265.98 83.17 108.48 o -18 23 1 1073.59 1410.91 197.52 o -15 23 1 264.71 168.93 80.45 o -12 23 1 37.56 54.47 99.89 o -9 23 1 221.35 423.04 76.95 o -6 23 1 148.23 275.98 213.34 o -3 23 1 127.66 82.26 114.81 o -17 24 1 87.52 57.34 158.65 o -14 24 1 152.97 443.34 66.08 o -11 24 1 395.06 237.90 76.01 o -8 24 1 65.05 0.00 103.05 o -5 24 1 3.75 259.44 115.71 o -13 25 1 86.31 128.25 122.94 o -10 25 1 122.17 7.23 123.84 o -9 26 1 92.48 345.32 156.39 o 0 1 2 169.01 58.93 8.86 o -2 2 2 22917.94 22622.50 321.41 o 1 2 2 523.86 550.12 24.62 o -4 3 2 87250.20 80104.55 2802.12 o -1 3 2 8101.82 8052.82 190.53 o 2 3 2 23.21 61.39 16.02 o -6 4 2 14866.45 15581.59 382.31 o -3 4 2 13.69 52.29 12.19 o 0 4 2 28282.61 26722.44 487.19 o 3 4 2 12902.02 13344.26 536.03 o -8 5 2 318.61 248.64 19.27 o -5 5 2 1024.83 883.31 30.68 o -2 5 2 13445.64 12862.70 212.94 o 1 5 2 209.74 118.13 14.48 o 4 5 2 2267.87 2429.39 134.29 o -10 6 2 18106.63 17531.07 226.24 o -7 6 2 32424.39 35730.46 843.97 o -4 6 2 14790.93 13687.75 207.89 o -1 6 2 4697.65 4475.18 120.17 o 2 6 2 1473.20 1562.02 44.64 o 5 6 2 5759.77 5256.05 143.07 o -12 7 2 36.69 101.11 29.24 o -9 7 2 173.25 173.47 27.50 o -6 7 2 36051.57 38210.58 486.18 o -3 7 2 931.55 1206.05 74.40 o 0 7 2 1007.85 1320.19 95.51 o 3 7 2 13473.76 14956.28 437.16 o 6 7 2 323.51 244.27 32.93 o -14 8 2 308.50 237.62 37.53 o -11 8 2 326.93 372.91 42.41 o -8 8 2 13346.09 13376.85 330.37 o -5 8 2 479.77 645.48 64.34 o -2 8 2 488.15 566.97 20.99 o 1 8 2 3863.66 3924.73 175.20 o 4 8 2 4927.12 4506.56 209.84 o 7 8 2 1972.72 1795.37 76.51 o -16 9 2 0.01 40.18 44.20 o -13 9 2 1388.65 1404.76 68.83 o -10 9 2 1915.46 1815.40 67.39 o -7 9 2 14413.72 14234.60 347.44 o -4 9 2 36.67 34.64 25.19 o -1 9 2 228.55 254.48 29.75 o 2 9 2 502.41 478.14 19.61 o 5 9 2 1896.51 2133.57 97.12 o 8 9 2 958.54 739.27 96.73 o -18 10 2 1423.97 1244.30 109.41 o -15 10 2 545.14 754.34 141.15 o -12 10 2 30.52 20.20 21.92 o -9 10 2 16385.57 15172.01 207.62 o -6 10 2 27545.12 27972.72 582.52 o -3 10 2 287.25 360.81 50.04 o 0 10 2 565.87 630.54 33.01 o 3 10 2 195.73 329.70 59.82 o 6 10 2 13.70 -48.81 50.62 o 9 10 2 129.88 103.17 49.21 o -20 11 2 436.00 515.69 60.38 o -17 11 2 14.34 28.29 43.24 o -14 11 2 1003.07 840.31 69.37 o -11 11 2 11810.62 11754.29 232.90 o -8 11 2 563.26 560.49 36.06 o -5 11 2 4718.41 4918.10 152.66 o -2 11 2 2570.03 2311.96 149.46 o 1 11 2 14.64 -11.15 33.19 o 4 11 2 1112.97 1174.45 93.11 o 7 11 2 522.68 389.86 59.03 o 10 11 2 199.87 235.00 65.83 o -22 12 2 57.11 18.74 56.50 o -19 12 2 2481.73 2576.30 127.21 o -16 12 2 1517.42 1443.33 153.91 o -13 12 2 10.22 6.15 104.41 o -10 12 2 1956.25 2175.24 58.10 o -7 12 2 130.01 70.84 28.14 o -4 12 2 919.49 1058.93 121.11 o -1 12 2 527.65 505.84 36.09 o 2 12 2 676.35 581.59 35.58 o 5 12 2 2690.46 2732.65 93.09 o 8 12 2 2819.95 3244.35 145.54 o 11 12 2 265.82 490.57 262.15 o -24 13 2 125.09 -39.78 94.01 o -21 13 2 373.36 435.33 97.18 o -18 13 2 24.68 38.32 85.36 o -15 13 2 785.71 896.48 54.09 o -12 13 2 6.28 35.61 36.17 o -9 13 2 252.87 223.24 83.51 o -6 13 2 3944.69 3447.73 290.42 o -3 13 2 3.83 -7.24 30.04 o 0 13 2 106.91 111.73 46.61 o 3 13 2 6209.35 6107.89 167.24 o 6 13 2 178.82 389.89 320.91 o 9 13 2 558.91 692.36 88.59 o 12 13 2 49.79 206.01 150.06 o -23 14 2 101.74 57.85 98.53 o -20 14 2 65.34 67.67 83.17 o -17 14 2 10.66 69.63 48.10 o -14 14 2 1777.99 1967.41 148.70 o -11 14 2 110.09 93.87 41.16 o -8 14 2 6859.13 6679.61 214.59 o -5 14 2 11397.01 10970.96 325.08 o -2 14 2 5446.80 5313.00 354.81 o 1 14 2 1442.59 1480.56 57.92 o 4 14 2 299.31 226.54 54.43 o 7 14 2 174.34 247.99 75.48 o 10 14 2 90.28 46.59 150.96 o -25 15 2 1.01 182.60 112.09 o -22 15 2 359.91 547.81 107.57 o -19 15 2 96.70 114.76 58.31 o -16 15 2 4.46 164.52 59.21 o -13 15 2 1403.48 1214.60 62.30 o -10 15 2 1609.23 1517.79 89.92 o -7 15 2 144.95 90.34 47.74 o -4 15 2 1629.66 1705.65 60.13 o -1 15 2 2576.54 2617.45 88.07 o 2 15 2 12.93 -39.92 39.92 o 5 15 2 26.40 52.11 66.44 o 8 15 2 64.78 222.38 87.69 o 11 15 2 86.10 -69.67 69.67 o -24 16 2 18.12 27.83 102.60 o -21 16 2 27.98 41.02 92.21 o -18 16 2 4445.00 4468.39 144.18 o -15 16 2 94.26 4.11 46.59 o -12 16 2 1.83 54.48 37.57 o -9 16 2 36.13 49.04 34.89 o -6 16 2 4457.59 3834.10 188.70 o -3 16 2 2010.89 1898.33 209.27 o 0 16 2 226.67 -21.70 69.61 o 3 16 2 127.06 -71.41 71.41 o 6 16 2 15.98 -72.32 72.32 o 9 16 2 11.94 106.67 101.25 o -26 17 2 196.92 -69.61 107.57 o -23 17 2 281.66 285.44 97.18 o -20 17 2 115.95 34.04 59.66 o -17 17 2 3681.68 3756.98 131.53 o -14 17 2 42.51 125.97 49.21 o -11 17 2 177.97 174.37 41.53 o -8 17 2 43.86 -2.16 67.35 o -5 17 2 2691.02 2671.44 259.89 o -2 17 2 338.75 179.78 57.53 o 1 17 2 0.08 -45.20 63.28 o 4 17 2 42.58 180.80 94.92 o 7 17 2 11.58 -14.46 102.15 o -22 18 2 80.61 48.65 65.97 o -19 18 2 2308.00 2308.45 102.89 o -16 18 2 4.79 -77.74 77.74 o -13 18 2 3230.09 3140.41 177.91 o -10 18 2 59.50 -17.59 49.14 o -7 18 2 4.45 -56.05 56.05 o -4 18 2 1162.97 1175.48 101.25 o -1 18 2 102.57 17.18 75.93 o 2 18 2 19.76 103.05 88.59 o 5 18 2 431.29 439.33 113.90 o -24 19 2 524.81 564.99 134.69 o -21 19 2 259.83 422.52 139.66 o -18 19 2 734.92 866.44 116.61 o -15 19 2 172.36 235.04 101.70 o -12 19 2 1178.82 1199.24 108.74 o -9 19 2 6.92 20.25 39.84 o -6 19 2 67.38 -57.67 123.39 o -3 19 2 25.40 91.30 101.25 o 0 19 2 22.01 66.89 85.88 o 3 19 2 422.68 151.87 102.15 o -23 20 2 110.59 -108.48 108.48 o -20 20 2 337.09 510.71 120.68 o 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