# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' wilkinsonite1 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 337.12 _exptl_crystal_F_000 844.00 _reflns_d_resolution_high 0.7101 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.3355 _cell_length_b 10.7847 _cell_length_c 8.9142 _cell_angle_alpha 105.048 _cell_angle_beta 96.461 _cell_angle_gamma 125.302 _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 0 0 2946.21 2782.32 32.99 o 2 0 0 662.96 672.98 23.99 o 3 0 0 20856.61 20258.51 192.70 o 4 0 0 6146.06 6283.79 119.65 o 5 0 0 4428.45 4449.19 99.12 o 6 0 0 2188.77 2120.81 80.19 o 7 0 0 152.45 191.65 70.30 o 8 0 0 3609.71 3726.20 157.95 o 9 0 0 6100.32 6016.61 273.11 o 10 0 0 1476.61 1606.78 217.18 o 11 0 0 35.69 261.23 268.48 o -11 1 0 298.26 479.71 271.54 o -10 1 0 261.46 257.08 135.93 o -9 1 0 5003.41 4968.43 188.07 o -8 1 0 1723.57 1791.78 119.08 o -7 1 0 95.01 46.83 48.98 o -6 1 0 811.84 871.25 59.29 o -5 1 0 1629.40 1663.79 57.18 o -4 1 0 14701.77 15402.73 193.12 o -3 1 0 37.15 21.00 19.67 o -2 1 0 1.65 -15.08 15.08 o -1 1 0 11.51 13.08 6.21 o 0 1 0 8958.56 8910.09 84.53 o 1 1 0 282.81 292.56 16.95 o 2 1 0 5803.39 5913.29 74.29 o 3 1 0 197.92 154.49 26.76 o 4 1 0 922.52 1093.18 48.25 o 5 1 0 3460.42 3421.94 91.17 o 6 1 0 214.88 177.73 62.40 o 7 1 0 741.49 871.71 93.25 o 8 1 0 368.60 363.71 90.17 o 9 1 0 737.93 450.93 164.77 o 10 1 0 1163.39 1178.92 320.41 o -12 2 0 0.56 14.63 257.03 o -11 2 0 431.32 562.80 133.35 o -10 2 0 35.15 37.01 84.24 o -9 2 0 421.90 461.47 88.43 o -8 2 0 1003.59 1063.03 90.09 o -7 2 0 1039.60 1121.09 93.19 o -6 2 0 1794.37 1854.93 71.45 o -5 2 0 3785.02 3981.16 85.67 o -4 2 0 65086.50 64989.04 718.89 o -3 2 0 1136.48 1164.14 44.72 o -2 2 0 2.07 12.94 15.29 o -1 2 0 4.23 10.71 12.85 o 0 2 0 132.24 137.19 19.06 o 1 2 0 1874.14 1815.25 58.94 o 2 2 0 189.15 187.01 25.36 o 3 2 0 2957.50 2986.94 65.49 o 4 2 0 462.45 532.52 44.56 o 5 2 0 52.27 140.52 46.81 o 6 2 0 9688.85 9596.89 316.37 o 7 2 0 603.77 647.11 100.15 o 8 2 0 385.61 203.93 135.00 o 9 2 0 311.14 413.72 175.77 o -12 3 0 83.10 159.14 133.71 o -11 3 0 433.53 284.38 121.67 o -10 3 0 1260.10 1118.97 118.52 o -9 3 0 530.05 507.31 93.16 o -8 3 0 3159.37 3268.03 143.11 o -7 3 0 3.03 54.39 42.62 o -6 3 0 3.80 0.05 35.11 o -5 3 0 4.95 73.14 33.42 o -4 3 0 4987.04 4941.55 91.65 o -3 3 0 32.44 14.53 23.52 o -2 3 0 4152.96 4149.74 66.23 o -1 3 0 20.36 -9.74 21.21 o 0 3 0 327.02 406.95 33.06 o 1 3 0 726.79 706.91 34.26 o 2 3 0 8528.18 8503.72 119.20 o 3 3 0 911.34 1032.38 61.56 o 4 3 0 23.17 67.02 42.58 o 5 3 0 1244.26 1343.39 80.28 o 6 3 0 1491.36 1762.65 101.90 o 7 3 0 888.68 735.17 122.05 o 8 3 0 1533.39 1671.84 285.60 o 9 3 0 2.40 212.34 173.59 o -13 4 0 480.86 586.45 162.06 o -12 4 0 1394.44 1319.02 171.78 o -11 4 0 1966.56 1879.62 174.36 o -10 4 0 1763.06 1886.18 158.09 o -9 4 0 57.02 30.58 79.90 o -8 4 0 16662.48 17053.92 368.85 o -7 4 0 10185.27 10324.02 233.57 o -6 4 0 4180.93 4225.31 109.46 o -5 4 0 66.47 69.14 37.40 o -4 4 0 5647.67 5493.91 108.98 o -3 4 0 9734.04 9681.25 135.12 o -2 4 0 3249.49 3324.39 63.57 o -1 4 0 7940.70 7942.46 129.35 o 0 4 0 19.99 5.25 25.79 o 1 4 0 4716.07 4660.67 97.23 o 2 4 0 113649.63 112411.12 1134.11 o 3 4 0 192.53 146.67 43.69 o 4 4 0 1082.71 1060.39 66.78 o 5 4 0 7417.30 7388.54 183.70 o 6 4 0 1157.73 1248.42 170.85 o 7 4 0 209.16 180.89 109.78 o 8 4 0 82.81 25.22 158.96 o -13 5 0 70.11 185.69 136.08 o -12 5 0 1003.43 733.77 151.23 o -11 5 0 23.31 164.71 149.00 o -10 5 0 24.12 -68.30 92.20 o -9 5 0 124.05 195.86 66.22 o -8 5 0 318.64 284.11 86.26 o -7 5 0 922.75 1067.63 88.63 o -6 5 0 3753.40 3589.20 103.85 o -5 5 0 112.57 62.46 34.81 o -4 5 0 958.15 1102.38 51.98 o -3 5 0 138.46 130.35 29.56 o -2 5 0 29625.26 31177.53 343.54 o -1 5 0 6.97 49.64 32.33 o 0 5 0 2.76 -31.89 31.89 o 1 5 0 1744.78 1709.71 67.43 o 2 5 0 1383.51 1454.13 81.75 o 3 5 0 412.08 386.83 58.23 o 4 5 0 1961.44 1883.30 117.89 o 5 5 0 142.11 134.36 96.48 o 6 5 0 82.51 97.13 197.17 o 7 5 0 2023.82 1868.73 184.69 o -13 6 0 327.38 242.49 145.43 o -12 6 0 1227.52 1222.33 209.79 o -11 6 0 6246.78 5603.29 317.84 o -10 6 0 183.64 265.36 110.57 o -9 6 0 427.68 634.45 89.71 o -8 6 0 2154.41 2253.41 105.58 o -7 6 0 200.27 243.41 55.35 o -6 6 0 244.51 226.18 41.08 o -5 6 0 669.10 677.81 53.48 o -4 6 0 1651.61 1576.39 60.92 o -3 6 0 127.51 147.42 36.52 o -2 6 0 35913.90 36176.25 431.00 o -1 6 0 2989.70 2933.22 87.78 o 0 6 0 86.32 43.65 40.77 o 1 6 0 2825.18 2651.50 89.20 o 2 6 0 13.76 -33.52 54.58 o 3 6 0 356.33 293.38 93.71 o 4 6 0 421.87 430.70 109.58 o 5 6 0 255.57 169.79 116.77 o 6 6 0 74.13 181.27 254.88 o -14 7 0 2.20 -126.06 131.71 o -13 7 0 100.78 12.90 170.60 o -12 7 0 279.13 470.77 176.30 o -11 7 0 416.68 609.69 140.93 o -10 7 0 676.76 873.37 160.02 o -9 7 0 978.41 1065.25 135.87 o -8 7 0 791.27 703.58 75.43 o -7 7 0 707.73 724.75 80.77 o -6 7 0 7368.66 7396.47 157.26 o -5 7 0 205.92 149.81 55.00 o -4 7 0 42.22 -0.99 42.69 o -3 7 0 219.30 233.30 48.21 o -2 7 0 1436.53 1511.13 69.89 o -1 7 0 358.10 504.01 64.79 o 0 7 0 5743.77 6118.53 136.21 o 1 7 0 334.07 314.83 64.19 o 2 7 0 119.85 102.42 84.14 o 3 7 0 1151.79 1189.50 134.87 o 4 7 0 1052.14 1269.52 195.94 o 5 7 0 1272.58 1025.25 192.78 o -14 8 0 550.43 792.97 225.46 o -13 8 0 1398.45 1353.53 237.43 o -12 8 0 2550.22 2190.64 240.16 o -11 8 0 624.18 598.07 142.60 o -10 8 0 3003.69 3072.63 240.98 o -9 8 0 2136.67 2107.46 167.01 o -8 8 0 256.50 231.13 88.28 o -7 8 0 2468.77 2358.11 127.54 o -6 8 0 18658.08 18773.65 374.80 o -5 8 0 1493.21 1567.87 134.26 o -4 8 0 3869.61 3742.51 108.89 o -3 8 0 2238.05 2327.20 92.30 o -2 8 0 3478.86 3584.11 106.50 o -1 8 0 2817.10 2835.49 97.64 o 0 8 0 204.14 275.58 90.98 o 1 8 0 1635.99 1348.91 146.03 o 2 8 0 211.04 400.17 104.11 o 3 8 0 518.57 545.35 201.10 o 4 8 0 6182.40 6416.62 346.91 o -14 9 0 123.14 253.21 325.00 o -13 9 0 1448.29 1048.33 241.16 o -12 9 0 466.58 645.39 146.80 o -11 9 0 639.80 464.68 133.52 o -10 9 0 2551.19 2426.48 229.43 o -9 9 0 753.63 942.57 117.03 o -8 9 0 355.69 285.35 88.67 o -7 9 0 109.05 23.90 78.26 o -6 9 0 155.27 89.09 77.31 o -5 9 0 359.99 383.67 83.13 o -4 9 0 1540.08 1513.80 110.71 o -3 9 0 162.96 167.73 63.68 o -2 9 0 279.33 283.26 67.42 o -1 9 0 963.57 777.46 112.81 o 0 9 0 3715.58 3814.65 192.14 o 1 9 0 418.05 416.03 115.44 o 2 9 0 530.65 468.69 131.69 o 3 9 0 1567.01 1643.07 386.96 o -14 10 0 814.87 753.37 227.48 o -13 10 0 41.82 -128.57 128.57 o -12 10 0 8.12 -125.58 125.58 o -11 10 0 8.20 38.82 188.95 o -10 10 0 4078.27 4357.14 291.82 o -9 10 0 1677.69 1640.07 163.16 o -8 10 0 862.47 632.52 135.21 o -7 10 0 19.77 0.02 76.33 o -6 10 0 4727.08 4448.38 261.79 o -5 10 0 258.59 331.01 85.29 o -4 10 0 5287.80 5304.36 161.80 o -3 10 0 233.99 165.26 79.70 o -2 10 0 676.48 939.40 132.30 o -1 10 0 56.03 -68.47 91.13 o 0 10 0 3673.12 3846.39 210.52 o 1 10 0 1506.43 1597.91 207.68 o -14 11 0 2169.75 2774.62 315.35 o -13 11 0 750.14 716.72 165.95 o -12 11 0 104.82 44.45 174.35 o -11 11 0 45.98 116.95 160.02 o -10 11 0 14.99 93.82 147.10 o -9 11 0 95.56 -21.60 144.64 o -8 11 0 1473.48 1460.00 132.74 o -7 11 0 316.92 315.45 96.19 o -6 11 0 218.53 239.98 90.01 o -5 11 0 60.59 169.67 84.71 o -4 11 0 3341.00 3212.23 189.92 o -3 11 0 50.70 48.74 96.46 o -2 11 0 40.42 76.94 105.48 o -1 11 0 1137.15 1028.43 154.73 o 0 11 0 143.59 -18.67 149.26 o -13 12 0 4807.73 4377.82 276.11 o -12 12 0 313.67 186.73 150.33 o -11 12 0 1517.78 1531.30 242.52 o -10 12 0 7291.19 6661.11 356.43 o -9 12 0 273.97 103.78 117.34 o -8 12 0 972.52 1161.85 137.24 o -7 12 0 996.25 938.12 132.72 o -6 12 0 182.10 68.36 97.03 o -5 12 0 1949.34 1883.21 245.56 o -4 12 0 3513.11 3768.96 222.23 o -3 12 0 33.03 53.97 114.64 o -2 12 0 2505.36 2408.55 241.77 o -13 13 0 4.40 198.69 159.48 o -12 13 0 1.75 -134.30 134.30 o -11 13 0 194.87 276.80 202.95 o -10 13 0 48.25 278.89 168.06 o -9 13 0 312.23 463.18 206.92 o -8 13 0 1594.07 1920.34 193.73 o -7 13 0 35.21 -16.62 117.24 o -6 13 0 291.14 213.21 131.78 o -5 13 0 586.87 688.36 151.55 o -4 13 0 0.91 159.98 161.19 o -3 13 0 273.93 271.28 178.71 o -12 14 0 161.06 164.69 167.22 o -11 14 0 123.32 161.83 194.43 o -10 14 0 165.59 324.17 190.45 o -9 14 0 129.78 91.48 172.16 o -8 14 0 2102.59 2015.09 364.63 o -7 14 0 296.90 443.30 313.55 o -6 14 0 118.73 134.58 261.79 o 5 -14 1 3.58 10.53 211.51 o 6 -14 1 4.34 123.59 208.96 o 7 -14 1 393.32 478.10 155.34 o 8 -14 1 954.55 940.53 247.66 o 9 -14 1 281.53 106.30 285.77 o 10 -14 1 0.37 63.79 138.56 o 11 -14 1 1035.77 807.50 178.86 o 12 -14 1 3698.46 3759.72 258.41 o 3 -13 1 1.62 -13.62 188.78 o 4 -13 1 127.76 25.59 171.26 o 5 -13 1 2580.78 2953.33 338.86 o 6 -13 1 716.26 739.21 141.82 o 7 -13 1 1550.82 1595.55 172.96 o 8 -13 1 563.55 577.78 133.23 o 9 -13 1 24.44 -77.18 124.93 o 10 -13 1 252.12 321.01 144.80 o 11 -13 1 1245.47 1321.48 185.12 o 12 -13 1 1315.11 1545.06 258.81 o 13 -13 1 2633.01 2002.52 284.15 o 1 -12 1 10.57 45.81 173.24 o 2 -12 1 7.23 27.53 232.77 o 3 -12 1 384.53 494.29 123.26 o 4 -12 1 769.63 722.46 131.27 o 5 -12 1 489.87 699.42 180.68 o 6 -12 1 2.34 -8.77 95.44 o 7 -12 1 70.99 118.22 137.07 o 8 -12 1 14258.02 14677.21 358.28 o 9 -12 1 11.26 62.36 99.12 o 10 -12 1 84.45 54.51 110.98 o 11 -12 1 841.19 834.11 158.12 o 12 -12 1 5.07 3.70 151.61 o 13 -12 1 655.23 889.56 270.92 o -1 -11 1 419.32 238.21 196.15 o 0 -11 1 50.51 187.92 142.55 o 1 -11 1 330.46 476.76 115.21 o 2 -11 1 12.92 -63.33 91.30 o 3 -11 1 6.11 -76.33 86.68 o 4 -11 1 88.38 52.76 112.17 o 5 -11 1 593.77 835.20 99.23 o 6 -11 1 150.24 187.46 81.00 o 7 -11 1 362.53 382.20 94.16 o 8 -11 1 5446.65 5598.69 206.21 o 9 -11 1 654.07 617.64 113.69 o 10 -11 1 726.34 897.07 156.97 o 11 -11 1 32.84 -2.23 120.32 o 12 -11 1 125.53 136.25 134.04 o 13 -11 1 818.01 1232.51 508.96 o 14 -11 1 9.20 -82.29 216.78 o -2 -10 1 2.87 84.81 164.97 o -1 -10 1 181.24 -16.49 124.18 o 0 -10 1 1176.92 1143.45 131.71 o 1 -10 1 1588.54 1479.76 166.18 o 2 -10 1 935.82 673.37 106.29 o 3 -10 1 4.89 -77.23 77.23 o 4 -10 1 27898.91 28211.02 476.71 o 5 -10 1 929.06 972.71 98.88 o 6 -10 1 2540.67 2435.70 132.08 o 7 -10 1 73.92 116.50 78.18 o 8 -10 1 202.78 255.97 93.41 o 9 -10 1 499.02 569.60 113.91 o 10 -10 1 3.83 -46.53 96.20 o 11 -10 1 25.36 -105.68 119.40 o 12 -10 1 157.23 317.67 238.32 o 13 -10 1 1676.00 1402.91 333.96 o 14 -10 1 1319.24 1485.44 343.37 o -3 -9 1 648.30 942.30 235.04 o -2 -9 1 4786.11 4668.34 217.25 o -1 -9 1 216.82 343.61 137.62 o 0 -9 1 5458.31 5635.88 212.56 o 1 -9 1 3789.39 3815.84 143.51 o 2 -9 1 9.48 28.60 82.50 o 3 -9 1 758.98 728.88 72.41 o 4 -9 1 53.48 86.74 57.86 o 5 -9 1 1574.48 1524.87 90.88 o 6 -9 1 1254.46 1195.79 93.52 o 7 -9 1 1963.03 2028.34 133.63 o 8 -9 1 947.65 989.21 110.72 o 9 -9 1 5106.32 5246.33 179.30 o 10 -9 1 3019.04 3293.68 180.23 o 11 -9 1 1787.41 1666.34 248.10 o 12 -9 1 724.56 852.96 192.02 o 13 -9 1 3078.26 3285.35 323.36 o 14 -9 1 1314.95 1413.15 350.23 o -4 -8 1 791.25 807.83 221.32 o -3 -8 1 1370.53 1271.06 140.83 o -2 -8 1 2.96 6.78 98.07 o -1 -8 1 984.39 1037.37 116.70 o 0 -8 1 27606.12 26755.16 389.52 o 1 -8 1 1264.00 1371.83 64.25 o 2 -8 1 1915.56 1921.22 96.68 o 3 -8 1 44.90 -21.55 52.23 o 4 -8 1 106.05 84.82 51.86 o 5 -8 1 476.90 557.15 67.19 o 6 -8 1 9.62 22.64 56.43 o 7 -8 1 3.02 -30.31 61.20 o 8 -8 1 43.17 67.10 81.50 o 9 -8 1 1073.60 1133.62 108.55 o 10 -8 1 5750.48 5311.09 240.57 o 11 -8 1 202.91 126.64 145.91 o 12 -8 1 0.17 -0.37 145.34 o 13 -8 1 448.70 559.65 192.33 o 14 -8 1 21.19 74.21 184.58 o -5 -7 1 2020.65 2587.77 313.78 o -4 -7 1 1351.33 1179.34 134.66 o -3 -7 1 286.96 346.30 122.59 o -2 -7 1 3678.26 3762.11 234.00 o -1 -7 1 0.11 70.40 57.90 o 0 -7 1 26.49 16.09 42.72 o 1 -7 1 781.19 707.30 46.65 o 2 -7 1 241.05 219.72 40.32 o 3 -7 1 191.89 222.86 48.38 o 4 -7 1 1643.00 1729.72 78.74 o 5 -7 1 1015.65 972.41 71.52 o 6 -7 1 4583.09 4612.95 120.85 o 7 -7 1 7882.44 7857.71 166.03 o 8 -7 1 32.33 -10.88 69.67 o 9 -7 1 88.06 109.40 86.11 o 10 -7 1 6627.26 6194.00 320.58 o 11 -7 1 462.92 376.02 155.35 o 12 -7 1 1205.04 1158.25 212.99 o 13 -7 1 363.71 894.36 209.21 o -6 -6 1 848.42 776.65 177.78 o -5 -6 1 383.33 309.72 102.34 o -4 -6 1 5787.98 6100.94 253.31 o -3 -6 1 2720.35 2874.50 138.02 o -2 -6 1 323.29 264.94 62.17 o -1 -6 1 4.12 -37.47 46.62 o 0 -6 1 389.81 400.52 38.55 o 1 -6 1 487.00 502.09 35.55 o 2 -6 1 4.06 21.67 30.48 o 3 -6 1 306.37 368.44 44.29 o 4 -6 1 928.68 1056.28 56.86 o 5 -6 1 795.64 786.97 50.87 o 6 -6 1 41957.78 42438.21 479.36 o 7 -6 1 2.26 15.02 47.28 o 8 -6 1 2966.94 2776.52 104.46 o 9 -6 1 28.21 115.99 102.62 o 10 -6 1 1.10 -4.48 127.43 o 11 -6 1 211.84 176.52 216.16 o 12 -6 1 667.33 726.04 204.20 o 13 -6 1 34.07 155.24 139.93 o -7 -5 1 605.10 629.06 131.79 o -6 -5 1 412.89 482.64 134.51 o -5 -5 1 1855.19 1802.81 123.83 o -4 -5 1 48.71 -18.66 53.28 o -3 -5 1 505.71 561.79 62.99 o -2 -5 1 1659.38 1709.78 65.81 o -1 -5 1 2549.54 2393.53 60.22 o 0 -5 1 9979.64 10002.85 128.25 o 1 -5 1 5175.63 4873.67 102.41 o 2 -5 1 81966.46 85109.23 915.48 o 3 -5 1 6855.23 6800.80 117.25 o 4 -5 1 33.79 67.46 30.99 o 5 -5 1 3565.77 3637.29 88.38 o 6 -5 1 1040.11 1137.39 81.05 o 7 -5 1 5323.93 5233.69 152.62 o 8 -5 1 3950.98 3762.18 124.51 o 9 -5 1 263.02 193.35 74.74 o 10 -5 1 1483.73 1856.69 263.49 o 11 -5 1 4619.24 4489.50 295.13 o 12 -5 1 1625.25 2027.12 196.20 o 13 -5 1 1409.47 1430.82 188.87 o -8 -4 1 2547.74 2378.07 237.06 o -7 -4 1 3364.05 3409.50 207.04 o -6 -4 1 838.29 713.90 114.54 o -5 -4 1 55.36 122.73 58.83 o -4 -4 1 725.28 649.86 58.35 o -3 -4 1 1085.38 1216.05 59.11 o -2 -4 1 1815.09 1963.13 55.46 o -1 -4 1 1594.85 1532.50 39.30 o 0 -4 1 1222.24 1379.93 34.97 o 1 -4 1 42.57 45.58 20.58 o 2 -4 1 61845.89 62036.48 671.29 o 3 -4 1 35.26 4.54 27.06 o 4 -4 1 35.69 3.08 29.32 o 5 -4 1 373.26 424.81 41.75 o 6 -4 1 1522.11 1632.19 70.72 o 7 -4 1 34.71 28.25 50.36 o 8 -4 1 2605.68 2717.00 122.45 o 9 -4 1 63.17 132.28 95.48 o 10 -4 1 1.74 77.46 130.79 o 11 -4 1 131.37 90.49 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