# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_new _shelx_title ' Hiortdahlite I iles de los' _shelx_refln_list_code 4 _shelx_F_calc_maximum 237.36 _exptl_crystal_F_000 751.00 _reflns_d_resolution_high 0.8404 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.9910 _cell_length_b 10.9340 _cell_length_c 7.3660 _cell_angle_alpha 109.600 _cell_angle_beta 109.430 _cell_angle_gamma 83.560 _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 95.90 21.99 6.22 o 2 0 0 4108.64 3655.98 123.79 o 3 0 0 157.09 202.32 39.22 o 4 0 0 7818.63 6562.16 224.62 o 5 0 0 37.54 18.02 22.06 o 6 0 0 1019.75 1046.01 32.12 o 7 0 0 572.56 529.46 32.27 o 8 0 0 125.24 108.77 34.03 o 9 0 0 1502.88 1482.66 128.23 o 10 0 0 3060.78 3309.62 140.02 o 11 0 0 3.64 47.67 35.19 o 12 0 0 1075.83 1138.76 52.93 o -12 1 0 529.08 673.69 58.26 o -11 1 0 62.56 73.04 35.36 o -10 1 0 5036.15 4639.11 227.24 o -9 1 0 403.43 461.46 53.36 o -8 1 0 630.40 488.91 36.12 o -7 1 0 834.69 732.11 34.28 o -6 1 0 23632.20 21968.98 576.48 o -5 1 0 23205.78 22320.24 1008.45 o -4 1 0 646.00 724.35 23.76 o -3 1 0 25689.33 23534.61 969.87 o -2 1 0 152.86 323.09 18.76 o -1 1 0 283.65 338.35 17.53 o 0 1 0 2634.11 2008.75 35.92 o 1 1 0 297.50 348.73 11.52 o 2 1 0 172.67 345.16 17.93 o 3 1 0 24739.48 26199.22 622.20 o 4 1 0 580.67 674.48 24.34 o 5 1 0 23639.30 22774.33 439.69 o 6 1 0 24156.12 22745.91 584.84 o 7 1 0 851.23 729.13 34.54 o 8 1 0 618.04 496.67 36.51 o 9 1 0 384.47 364.32 37.01 o 10 1 0 5125.25 4740.08 169.95 o 11 1 0 71.00 117.60 35.94 o 12 1 0 597.45 656.00 46.10 o -11 2 0 3474.90 3050.90 97.53 o -10 2 0 860.30 1001.59 61.15 o -9 2 0 1984.60 1983.16 72.13 o -8 2 0 4152.23 4220.04 92.08 o -7 2 0 8729.78 8594.14 113.87 o -6 2 0 1989.95 1969.92 54.97 o -5 2 0 60.31 55.66 29.70 o -4 2 0 6400.45 7236.97 80.23 o -3 2 0 56339.18 54392.64 190.51 o -2 2 0 1957.44 1955.43 40.13 o -1 2 0 1029.93 1052.73 31.03 o 0 2 0 222.79 217.49 20.91 o 1 2 0 911.30 1026.52 30.16 o 2 2 0 2060.21 2003.63 40.28 o 3 2 0 55372.20 53890.65 179.62 o 4 2 0 6311.68 7220.25 75.31 o 5 2 0 64.86 29.56 31.00 o 6 2 0 1784.68 1966.78 61.60 o 7 2 0 8730.26 8628.10 117.48 o 8 2 0 4065.51 3964.08 93.81 o 9 2 0 2103.16 1882.95 75.59 o 10 2 0 803.87 948.07 65.76 o 11 2 0 3587.66 3459.27 101.00 o 12 2 0 395.84 462.61 63.31 o -11 3 0 437.32 563.99 57.11 o -10 3 0 1251.76 1379.38 69.37 o -9 3 0 6936.78 6667.14 118.54 o -8 3 0 5601.94 5571.58 104.95 o -7 3 0 3890.14 4263.37 87.17 o -6 3 0 8733.30 8651.65 108.39 o -5 3 0 481.67 418.08 35.62 o -4 3 0 4414.57 4337.80 67.30 o -3 3 0 7516.75 6721.03 76.80 o -2 3 0 15367.60 15139.49 101.96 o -1 3 0 2314.94 1964.81 40.71 o 0 3 0 968.86 883.97 32.17 o 1 3 0 2325.68 1909.09 40.14 o 2 3 0 15813.17 15395.94 100.68 o 3 3 0 8410.63 7221.20 75.09 o 4 3 0 4256.92 4309.56 65.56 o 5 3 0 426.55 461.77 36.92 o 6 3 0 8342.24 8078.67 101.45 o 7 3 0 3951.32 4191.55 84.14 o 8 3 0 5646.86 5360.14 112.46 o 9 3 0 6678.94 6936.66 132.11 o 10 3 0 1220.84 1237.89 74.71 o 11 3 0 388.16 423.09 64.31 o -11 4 0 3289.82 3052.04 101.71 o -10 4 0 2033.33 1809.41 76.02 o -9 4 0 1860.80 1706.41 72.55 o -8 4 0 13710.88 14174.58 163.82 o -7 4 0 137.05 169.43 44.12 o -6 4 0 1389.03 1234.58 54.38 o -5 4 0 2310.03 2217.24 60.46 o -4 4 0 523.44 564.76 39.23 o -3 4 0 1350.55 1170.11 41.26 o -2 4 0 258.52 268.81 28.12 o -1 4 0 10294.30 9730.53 87.18 o 0 4 0 5115.19 4672.34 61.27 o 1 4 0 10625.50 9956.80 86.90 o 2 4 0 241.81 198.43 30.14 o 3 4 0 1190.49 1156.05 41.83 o 4 4 0 581.69 723.84 40.09 o 5 4 0 2277.23 2153.30 60.60 o 6 4 0 1279.35 1182.91 53.51 o 7 4 0 120.97 143.62 47.87 o 8 4 0 14369.29 14105.02 156.76 o 9 4 0 1639.94 1566.14 68.51 o 10 4 0 2078.35 1985.55 80.78 o 11 4 0 3152.74 3075.49 111.52 o -10 5 0 2854.41 3328.15 97.67 o -9 5 0 373.13 423.10 51.19 o -8 5 0 210.78 357.47 48.45 o -7 5 0 3588.36 3619.97 88.75 o -6 5 0 1107.29 1305.58 58.41 o -5 5 0 14689.05 14281.77 144.87 o -4 5 0 1139.76 1216.08 50.48 o -3 5 0 7330.03 7214.50 93.06 o -2 5 0 873.95 876.95 41.83 o -1 5 0 3429.39 3620.17 64.96 o 0 5 0 1196.25 1033.73 39.24 o 1 5 0 3100.99 3489.00 62.65 o 2 5 0 973.07 1179.02 43.56 o 3 5 0 6938.55 6961.24 90.45 o 4 5 0 1205.04 1253.61 49.19 o 5 5 0 14397.31 14060.67 137.62 o 6 5 0 1192.93 1249.50 57.98 o 7 5 0 3628.56 3489.98 87.30 o 8 5 0 213.38 299.50 48.31 o 9 5 0 386.59 390.79 52.06 o 10 5 0 2914.09 3200.65 96.51 o 11 5 0 835.20 847.11 66.34 o -10 6 0 1225.92 1286.76 71.68 o -9 6 0 89.80 111.32 47.44 o -8 6 0 6082.19 6435.74 119.81 o -7 6 0 1370.10 1391.85 65.63 o -6 6 0 2498.82 2112.99 75.02 o -5 6 0 8991.18 8787.64 125.42 o -4 6 0 16936.28 16523.80 153.91 o -3 6 0 5966.73 5791.50 92.00 o -2 6 0 7457.52 7394.76 95.80 o -1 6 0 1107.73 1257.06 48.61 o 0 6 0 941.10 919.20 45.15 o 1 6 0 1241.59 1369.62 47.89 o 2 6 0 6855.94 7020.10 93.04 o 3 6 0 5895.04 5778.54 90.69 o 4 6 0 16771.85 16575.74 152.46 o 5 6 0 9559.77 9307.70 122.11 o 6 6 0 2198.91 2092.37 71.70 o 7 6 0 1548.08 1620.37 68.66 o 8 6 0 5897.33 5662.40 113.46 o 9 6 0 83.50 -40.66 50.04 o 10 6 0 1295.54 1174.85 72.40 o -9 7 0 195.89 156.31 51.62 o -8 7 0 1415.04 1331.10 67.79 o -7 7 0 2190.17 1967.03 75.16 o -6 7 0 452.14 512.66 54.22 o -5 7 0 24.35 69.21 41.82 o -4 7 0 2598.13 2744.58 77.62 o -3 7 0 281.63 328.06 45.14 o -2 7 0 26781.93 26666.06 196.35 o -1 7 0 7034.65 6982.10 102.56 o 0 7 0 436.32 504.16 41.68 o 1 7 0 6885.45 6886.51 100.24 o 2 7 0 27254.39 26803.81 191.30 o 3 7 0 250.54 286.96 44.27 o 4 7 0 2958.55 3025.01 78.35 o 5 7 0 22.53 -11.10 48.16 o 6 7 0 471.25 394.12 54.08 o 7 7 0 2050.95 1737.05 73.57 o 8 7 0 1290.40 1237.90 69.66 o 9 7 0 175.93 129.78 54.36 o 10 7 0 161.02 153.43 57.54 o -8 8 0 2597.05 2447.02 86.70 o -7 8 0 1170.88 1191.72 69.66 o -6 8 0 1873.48 1988.69 75.44 o -5 8 0 296.39 233.46 46.72 o -4 8 0 679.07 652.57 55.81 o -3 8 0 1455.16 1531.09 68.95 o -2 8 0 1130.75 1068.02 64.04 o -1 8 0 14240.11 13612.13 151.15 o 0 8 0 6646.29 6477.51 106.72 o 1 8 0 14262.77 13739.93 149.85 o 2 8 0 1280.33 1217.63 63.90 o 3 8 0 1641.62 1669.34 69.67 o 4 8 0 622.70 539.36 53.79 o 5 8 0 329.22 312.20 50.33 o 6 8 0 1902.18 1767.86 74.43 o 7 8 0 1260.36 1202.85 69.37 o 8 8 0 2805.13 2405.55 86.56 o 9 8 0 798.98 494.51 59.99 o -7 9 0 330.40 308.16 55.09 o -6 9 0 968.66 988.47 65.76 o -5 9 0 11165.69 10239.84 156.47 o -4 9 0 8023.73 7730.70 129.68 o -3 9 0 200.79 125.89 44.99 o -2 9 0 63.81 58.40 44.99 o -1 9 0 2613.15 2344.38 77.33 o 0 9 0 8.23 89.40 48.74 o 1 9 0 2297.58 2183.09 75.45 o 2 9 0 58.33 169.86 41.53 o 3 9 0 177.15 120.41 46.43 o 4 9 0 7530.59 7425.62 125.91 o 5 9 0 11183.76 10148.28 151.70 o 6 9 0 951.85 900.50 64.61 o 7 9 0 365.49 365.99 56.67 o 8 9 0 94.73 114.64 55.95 o -6 10 0 385.27 439.24 58.55 o -5 10 0 1372.64 1249.73 73.84 o -4 10 0 156.92 230.29 51.33 o -3 10 0 441.55 415.17 53.21 o -2 10 0 2663.16 2507.15 83.38 o -1 10 0 37.62 84.64 43.40 o 0 10 0 4417.08 4372.46 103.90 o 1 10 0 36.94 46.43 45.28 o 2 10 0 2693.35 2734.09 84.25 o 3 10 0 499.08 416.18 56.24 o 4 10 0 165.49 197.84 51.62 o 5 10 0 1560.39 1407.85 72.12 o 6 10 0 395.79 389.49 59.70 o 7 10 0 1221.46 862.88 73.84 o -5 11 0 344.72 245.29 54.51 o -4 11 0 136.63 95.03 51.91 o -3 11 0 2897.49 2694.39 92.47 o -2 11 0 1268.08 1109.38 70.53 o -1 11 0 2277.36 2214.23 84.82 o 0 11 0 1.95 60.42 49.17 o 1 11 0 2104.62 1907.93 82.65 o 2 11 0 1388.55 1171.71 71.68 o 3 11 0 2995.96 2696.46 95.21 o 4 11 0 139.28 101.52 54.65 o 5 11 0 366.81 182.85 55.09 o -2 12 0 1566.34 1408.11 80.34 o -1 12 0 951.74 699.45 68.21 o 0 12 0 245.03 238.51 55.37 o 1 12 0 867.87 613.49 64.90 o 2 12 0 1739.55 1494.26 81.20 o -4 -12 1 46.79 49.46 53.79 o -3 -12 1 171.94 76.28 54.36 o -2 -12 1 44.41 115.07 49.75 o -1 -12 1 9.66 80.03 48.16 o 0 -12 1 10.76 14.71 49.75 o 1 -12 1 46.09 70.22 52.20 o 2 -12 1 152.04 106.27 53.35 o 3 -12 1 43.32 87.09 54.79 o -6 -11 1 0.66 6.63 52.20 o -5 -11 1 167.30 257.54 53.21 o -4 -11 1 126.06 94.45 53.35 o -3 -11 1 107.18 37.06 49.32 o -2 -11 1 266.23 203.18 52.49 o -1 -11 1 153.90 255.23 52.06 o 0 -11 1 160.44 268.21 52.06 o 1 -11 1 273.12 126.90 56.09 o 2 -11 1 111.52 66.04 49.17 o 3 -11 1 134.48 194.23 46.86 o 4 -11 1 169.79 185.73 51.77 o 5 -11 1 0.58 -46.00 50.90 o -8 -10 1 129.99 99.78 54.07 o -7 -10 1 108.59 69.94 50.47 o -6 -10 1 224.05 97.34 55.95 o -5 -10 1 21.03 167.27 52.78 o -4 -10 1 181.60 132.52 49.46 o -3 -10 1 134.08 218.89 48.88 o -2 -10 1 646.99 545.12 54.51 o -1 -10 1 5.43 54.51 45.42 o 0 -10 1 6.04 38.07 42.83 o 1 -10 1 693.41 683.57 55.67 o 2 -10 1 149.71 175.20 49.60 o 3 -10 1 181.41 16.01 49.17 o 4 -10 1 22.16 183.42 51.62 o 5 -10 1 200.14 88.83 51.77 o 6 -10 1 122.61 136.70 48.74 o -9 -9 1 47.88 11.25 58.54 o -8 -9 1 129.33 88.97 56.24 o -7 -9 1 94.79 36.19 50.76 o -6 -9 1 152.96 98.06 49.46 o -5 -9 1 315.33 318.98 51.48 o -4 -9 1 697.30 582.34 56.53 o -3 -9 1 246.53 238.51 48.02 o -2 -9 1 240.66 238.08 51.48 o -1 -9 1 345.87 308.89 49.61 o 0 -9 1 343.56 223.95 49.61 o 1 -9 1 225.05 244.28 48.31 o 2 -9 1 255.52 217.02 50.47 o 3 -9 1 670.76 523.21 54.66 o 4 -9 1 301.82 404.20 50.18 o 5 -9 1 140.45 164.82 46.29 o 6 -9 1 106.91 178.95 50.18 o 7 -9 1 142.75 188.90 50.90 o -10 -8 1 35.37 129.20 53.06 o -9 -8 1 382.58 307.01 59.27 o -8 -8 1 62.50 144.34 52.78 o -7 -8 1 237.23 184.87 50.90 o -6 -8 1 345.61 337.29 51.91 o -5 -8 1 374.02 406.80 52.64 o -4 -8 1 229.02 141.03 50.76 o -3 -8 1 25.94 169.00 44.41 o -2 -8 1 290.61 488.56 49.61 o -1 -8 1 196.91 229.28 45.71 o 0 -8 1 213.95 184.29 43.84 o 1 -8 1 270.37 470.68 48.45 o 2 -8 1 24.48 118.53 46.43 o 3 -8 1 229.08 167.85 48.60 o 4 -8 1 404.28 390.94 51.91 o 5 -8 1 385.24 312.35 50.47 o 6 -8 1 209.68 200.15 47.87 o 7 -8 1 62.40 63.88 49.89 o 8 -8 1 344.32 342.05 54.36 o -10 -7 1 355.57 157.76 57.10 o -9 -7 1 195.87 214.71 54.94 o -8 -7 1 513.60 385.90 51.48 o -7 -7 1 591.56 525.79 56.39 o -6 -7 1 35.21 39.22 49.75 o -5 -7 1 5.55 25.23 44.41 o -4 -7 1 317.38 404.06 49.17 o -3 -7 1 486.91 527.67 46.58 o -2 -7 1 197.57 227.98 41.82 o -1 -7 1 1103.43 927.01 48.75 o 0 -7 1 1008.96 974.44 48.46 o 1 -7 1 199.04 315.66 40.38 o 2 -7 1 450.77 477.63 47.01 o 3 -7 1 326.82 440.40 47.59 o 4 -7 1 6.01 26.53 42.97 o 5 -7 1 39.28 14.42 45.71 o 6 -7 1 599.15 525.65 54.37 o 7 -7 1 463.57 391.81 53.21 o 8 -7 1 176.03 150.69 49.17 o 9 -7 1 364.42 329.50 55.23 o -11 -6 1 42.48 58.69 58.11 o -10 -6 1 670.24 511.37 61.29 o -9 -6 1 339.70 379.69 56.53 o -8 -6 1 208.40 348.82 50.18 o -7 -6 1 97.60 195.82 52.06 o -6 -6 1 482.62 447.48 50.19 o -5 -6 1 62.90 118.10 42.11 o -4 -6 1 96.97 301.81 40.23 o -3 -6 1 1401.57 1311.82 50.49 o -2 -6 1 204.50 347.67 46.29 o -1 -6 1 148.94 149.25 34.32 o 0 -6 1 131.09 185.59 32.01 o 1 -6 1 180.75 303.83 37.78 o 2 -6 1 1335.83 1241.41 48.47 o 3 -6 1 99.95 320.55 38.79 o 4 -6 1 57.51 232.73 40.38 o 5 -6 1 442.53 487.86 48.02 o 6 -6 1 108.32 53.21 49.46 o 7 -6 1 217.63 245.86 48.02 o 8 -6 1 355.92 350.42 54.08 o 9 -6 1 705.34 522.91 60.28 o 10 -6 1 47.75 102.67 47.30 o -11 -5 1 376.96 465.20 63.74 o -10 -5 1 48.76 219.32 56.09 o -9 -5 1 727.79 598.20 58.12 o -8 -5 1 131.77 343.48 52.63 o -7 -5 1 308.95 359.07 52.49 o -6 -5 1 369.83 331.68 45.57 o -5 -5 1 184.17 338.44 40.38 o -4 -5 1 1433.15 1290.95 48.18 o -3 -5 1 499.09 505.34 36.05 o -2 -5 1 215.63 194.68 32.45 o -1 -5 1 175.87 171.75 30.72 o 0 -5 1 190.71 171.32 29.42 o 1 -5 1 237.19 217.61 31.58 o 2 -5 1 460.03 448.95 36.34 o 3 -5 1 1451.35 1164.59 46.45 o 4 -5 1 184.37 373.92 38.65 o 5 -5 1 335.92 346.53 44.85 o 6 -5 1 351.30 553.90 50.33 o 7 -5 1 117.17 252.20 48.59 o 8 -5 1 782.35 690.51 53.07 o 9 -5 1 42.95 245.42 48.02 o 10 -5 1 337.81 325.47 55.23 o -12 -4 1 76.40 129.20 58.54 o -11 -4 1 0.90 116.08 51.77 o -10 -4 1 147.19 169.43 49.03 o -9 -4 1 962.39 835.04 63.46 o -8 -4 1 91.52 125.88 51.91 o -7 -4 1 535.22 543.68 54.37 o -6 -4 1 1574.06 1634.55 60.59 o -5 -4 1 370.43 413.60 38.65 o -4 -4 1 250.36 364.56 35.91 o -3 -4 1 621.85 621.34 37.50 o -2 -4 1 284.35 377.55 31.44 o -1 -4 1 416.34 465.12 29.71 o 0 -4 1 439.88 450.27 30.29 o 1 -4 1 265.91 388.07 30.14 o 2 -4 1 684.88 698.52 36.64 o 3 -4 1 279.36 418.49 33.60 o 4 -4 1 332.07 374.80 37.21 o 5 -4 1 1526.06 1606.11 56.26 o 6 -4 1 579.79 654.01 50.04 o 7 -4 1 86.97 192.94 46.86 o 8 -4 1 919.71 821.05 56.10 o 9 -4 1 154.25 175.35 51.77 o 10 -4 1 0.80 21.77 50.47 o 11 -4 1 69.06 64.17 56.09 o -12 -3 1 370.52 438.95 58.83 o -11 -3 1 150.67 270.08 56.67 o -10 -3 1 214.79 313.06 49.89 o -9 -3 1 484.81 397.73 55.38 o -8 -3 1 157.47 227.11 50.33 o -7 -3 1 576.96 519.18 51.20 o -6 -3 1 735.09 745.21 50.48 o -5 -3 1 157.88 222.07 37.06 o -4 -3 1 329.91 284.53 35.19 o -3 -3 1 147.64 148.67 29.42 o -2 -3 1 20.08 260.56 29.27 o -1 -3 1 3309.96 2889.65 49.41 o 0 -3 1 3752.68 3158.90 48.99 o 1 -3 1 18.94 238.79 28.55 o 2 -3 1 166.19 192.51 26.82 o 3 -3 1 375.38 343.95 31.87 o 4 -3 1 146.64 244.42 32.45 o 5 -3 1 825.87 992.87 45.14 o 6 -3 1 546.78 722.95 45.86 o 7 -3 1 178.57 313.78 47.15 o 8 -3 1 433.96 402.05 48.89 o 9 -3 1 243.35 311.76 51.62 o 10 -3 1 154.67 223.65 53.50 o 11 -3 1 328.46 356.04 60.13 o -12 -2 1 586.34 613.75 66.34 o -11 -2 1 98.28 65.75 51.48 o -10 -2 1 393.72 423.10 49.61 o -9 -2 1 156.86 302.24 51.91 o -8 -2 1 72.73 61.14 45.71 o -7 -2 1 591.78 419.09 43.70 o -6 -2 1 716.69 696.90 43.41 o -5 -2 1 158.15 153.14 31.58 o -4 -2 1 589.43 449.86 33.89 o -3 -2 1 1644.20 1480.73 42.57 o -2 -2 1 307.77 468.59 35.62 o -1 -2 1 656.08 1029.66 33.90 o 0 -2 1 650.52 1159.65 33.18 o 1 -2 1 275.36 506.79 32.59 o 2 -2 1 1536.87 1518.02 40.41 o 3 -2 1 591.51 514.76 32.60 o 4 -2 1 163.58 201.60 29.85 o 5 -2 1 679.83 735.54 42.69 o 6 -2 1 661.22 616.54 43.70 o 7 -2 1 64.29 49.75 42.11 o 8 -2 1 150.12 237.21 51.77 o 9 -2 1 446.91 531.26 51.05 o 10 -2 1 109.22 102.38 50.04 o 11 -2 1 565.67 633.51 65.76 o -12 -1 1 345.83 238.22 40.27 o -11 -1 1 41.07 86.95 55.59 o -10 -1 1 373.78 265.73 39.01 o -9 -1 1 176.03 294.35 37.35 o -8 -1 1 101.10 226.47 29.03 o -7 -1 1 515.23 443.61 30.21 o -6 -1 1 353.49 523.33 26.00 o 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