# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag # data_perraultite_C-1 _shelx_title ' perraultite Oktyabr'skii massif, Nov24_2019' _shelx_refln_list_code 4 _shelx_F_calc_maximum 670.33 _exptl_crystal_F_000 1635.18 _reflns_d_resolution_high 0.6870 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, y+1/2, z' '-x, -y, -z' '-x+1/2, -y+1/2, -z' _cell_length_a 10.7414 _cell_length_b 13.8406 _cell_length_c 11.0790 _cell_angle_alpha 108.174 _cell_angle_beta 99.186 _cell_angle_gamma 89.993 _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 5195.07 4323.34 44.53 o 4 0 0 289562.19 276653.50 2776.53 o 6 0 0 17616.52 17774.64 192.51 o 8 0 0 38844.60 37968.24 438.09 o 10 0 0 5777.01 5718.13 69.72 o 12 0 0 19677.72 19781.14 253.23 o 14 0 0 181.89 242.43 13.49 o -15 1 0 159.36 142.13 13.04 o -13 1 0 1956.28 1963.32 36.43 o -11 1 0 87.43 106.60 9.90 o -9 1 0 2084.52 2019.09 28.34 o -7 1 0 2318.72 2876.83 112.45 o -5 1 0 222.29 261.78 5.40 o -3 1 0 13588.58 14628.84 126.84 o -1 1 0 4218.50 1407.83 48.13 o 1 1 0 4253.33 4528.00 52.62 o 3 1 0 7653.20 8262.12 80.06 o 5 1 0 1579.94 1621.48 35.08 o 7 1 0 94.20 231.19 25.19 o 9 1 0 4125.11 4031.88 55.32 o 11 1 0 22.27 35.98 9.45 o 13 1 0 2437.31 2397.81 93.11 o 15 1 0 75.50 96.70 10.79 o -14 2 0 7332.70 7012.16 99.40 o -12 2 0 3430.77 3442.66 47.68 o -10 2 0 4323.36 4145.23 49.03 o -8 2 0 115.00 109.75 5.85 o -6 2 0 10.38 30.59 3.15 o -4 2 0 672.90 795.22 9.90 o -2 2 0 4612.24 4822.16 44.53 o 0 2 0 4137.06 5300.28 57.57 o 2 2 0 3320.61 3328.87 31.93 o 4 2 0 1052.21 988.63 11.69 o 6 2 0 29943.35 30089.34 304.95 o 8 2 0 9677.60 9620.02 128.19 o 10 2 0 21556.04 21368.88 253.23 o 12 2 0 5322.28 5306.13 79.61 o 14 2 0 14894.20 14243.38 235.24 o -15 3 0 3022.05 3005.92 52.62 o -13 3 0 220.44 199.26 12.59 o -11 3 0 717.91 698.07 15.29 o -9 3 0 747.88 706.16 13.04 o -7 3 0 152.89 211.85 24.74 o -5 3 0 56.13 94.46 3.60 o -3 3 0 123.84 110.65 3.15 o -1 3 0 6.14 21.14 1.80 o 1 3 0 622.69 732.70 9.00 o 3 3 0 2109.45 2202.60 22.49 o 5 3 0 1932.73 1898.10 42.73 o 7 3 0 2249.98 2213.85 29.69 o 9 3 0 1054.30 1071.39 22.49 o 11 3 0 4067.78 3968.91 62.07 o 13 3 0 72.19 49.93 10.79 o 15 3 0 172.06 222.64 21.14 o -14 4 0 7618.29 7226.26 102.55 o -12 4 0 7699.71 7838.42 88.16 o -10 4 0 92379.02 92463.87 916.21 o -8 4 0 1047.72 1151.00 17.54 o -6 4 0 401261.69 421168.84 3786.75 o -4 4 0 58029.30 60979.29 546.49 o -2 4 0 281145.03 291878.31 2765.28 o 0 4 0 29609.01 31843.95 339.59 o 2 4 0 21733.16 21559.14 197.46 o 4 4 0 26882.98 26993.91 272.57 o 6 4 0 16297.24 18315.74 199.71 o 8 4 0 26669.69 25513.21 299.56 o 10 4 0 18700.06 18564.02 238.39 o 12 4 0 72.54 49.03 11.24 o 14 4 0 14091.61 13502.58 224.89 o -15 5 0 919.76 862.69 36.43 o -13 5 0 3096.81 3099.03 44.08 o -11 5 0 1926.13 1955.22 28.79 o -9 5 0 14791.73 15008.01 155.63 o -7 5 0 311.79 352.18 7.20 o -5 5 0 29391.91 29850.50 269.87 o -3 5 0 30560.80 32258.65 305.85 o -1 5 0 2742.66 2484.17 76.91 o 1 5 0 2598.40 2486.87 60.27 o 3 5 0 127.73 104.80 4.05 o 5 5 0 237.43 251.43 11.69 o 7 5 0 6215.71 5602.98 202.40 o 9 5 0 534.63 492.52 14.84 o 11 5 0 14.12 24.74 9.90 o 13 5 0 862.80 869.44 26.99 o -14 6 0 1315.33 1224.77 33.73 o -12 6 0 3163.64 3266.80 49.48 o -10 6 0 2194.83 2163.02 30.14 o -8 6 0 5410.51 5458.15 61.17 o -6 6 0 7042.81 7545.16 76.46 o -4 6 0 4577.13 4352.13 44.98 o -2 6 0 1944.68 2070.81 26.09 o 0 6 0 16204.64 17379.73 201.05 o 2 6 0 10890.35 11671.05 114.25 o 4 6 0 54979.79 55683.96 536.59 o 6 6 0 4780.71 4981.83 56.22 o 8 6 0 11396.88 11425.01 128.19 o 10 6 0 5426.67 5526.07 80.51 o 12 6 0 3461.79 3338.31 57.57 o 14 6 0 426.58 458.33 25.64 o -13 7 0 108.38 122.79 12.59 o -11 7 0 539.33 579.77 22.04 o -9 7 0 42.19 60.72 6.75 o -7 7 0 644.59 563.58 10.35 o -5 7 0 101.01 95.35 4.50 o -3 7 0 2443.09 2325.84 29.69 o -1 7 0 9267.96 9617.33 310.35 o 1 7 0 8129.70 7523.12 169.57 o 3 7 0 11916.84 11323.81 111.55 o 5 7 0 13446.12 13540.36 176.32 o 7 7 0 2943.34 3089.58 40.48 o 9 7 0 1112.32 1117.72 23.39 o 11 7 0 2159.91 2208.00 40.93 o 13 7 0 85.93 89.96 13.04 o -14 8 0 202.74 170.47 17.99 o -12 8 0 64059.89 65274.30 898.22 o -10 8 0 2258.46 2340.24 46.33 o -8 8 0 74059.98 75878.01 1034.96 o -6 8 0 1952.22 2380.27 32.38 o -4 8 0 29107.66 29973.74 323.40 o -2 8 0 7547.55 7916.68 95.80 o 0 8 0 38613.41 41896.67 444.84 o 2 8 0 5250.27 5486.94 60.27 o 4 8 0 76218.20 75832.58 760.59 o 6 8 0 286.64 266.27 8.55 o 8 8 0 37261.07 36989.50 429.55 o 10 8 0 62.57 85.01 9.45 o 10 8 0 65.91 142.13 34.63 o 12 8 0 24070.89 24252.91 310.35 o -13 9 0 1513.18 1497.79 93.11 o -11 9 0 9402.79 9780.15 150.23 o -9 9 0 7285.27 7469.60 116.04 o -7 9 0 5555.77 5853.96 71.07 o -5 9 0 5769.76 5965.96 206.00 o -3 9 0 109.57 144.83 6.75 o -1 9 0 28.67 23.84 8.10 o 1 9 0 97.68 112.90 13.04 o 3 9 0 2284.82 2223.29 28.34 o 5 9 0 5859.21 5480.64 86.36 o 7 9 0 573.01 576.63 14.39 o 9 9 0 278.19 268.52 16.19 o 11 9 0 9883.97 10132.33 153.83 o 13 9 0 1334.90 1419.97 94.01 o -12 10 0 304.39 336.44 18.89 o -10 10 0 257.04 308.55 16.64 o -8 10 0 207.33 222.19 13.04 o -6 10 0 15765.45 16458.12 197.01 o -4 10 0 1616.59 1591.79 28.34 o -2 10 0 50224.17 49687.41 621.15 o 0 10 0 2476.29 2415.80 32.38 o 2 10 0 26768.64 25847.40 281.12 o 4 10 0 335.69 385.02 9.90 o 6 10 0 2118.26 2055.97 33.28 o 8 10 0 1436.25 1362.85 28.79 o 10 10 0 278.17 286.06 15.74 o 10 10 0 278.22 374.22 48.13 o 12 10 0 346.15 306.30 19.34 o -13 11 0 23.62 111.10 55.77 o -11 11 0 1772.24 1806.79 42.73 o -9 11 0 1525.19 1547.71 35.53 o -7 11 0 5891.38 6095.05 80.51 o -5 11 0 9482.48 9768.90 234.79 o -3 11 0 3255.36 3638.77 50.38 o -1 11 0 21267.05 21174.58 674.68 o 1 11 0 21923.37 20535.43 656.69 o 3 11 0 717.97 838.40 18.89 o 5 11 0 975.40 1072.29 29.24 o 7 11 0 2305.66 2382.97 40.93 o 9 11 0 114.49 112.00 12.59 o 11 11 0 191.35 163.27 16.19 o -12 12 0 1118.47 1206.33 35.53 o -10 12 0 6927.93 6825.50 111.55 o -8 12 0 4657.67 4528.00 69.27 o -6 12 0 17143.16 17947.81 215.90 o -4 12 0 3192.98 3218.67 51.28 o -2 12 0 48275.76 48635.37 612.16 o 0 12 0 2385.09 2457.18 41.38 o 2 12 0 28626.65 28275.80 397.16 o 4 12 0 803.96 765.09 18.89 o 6 12 0 19440.11 20465.71 264.92 o 8 12 0 324.29 340.04 15.74 o 10 12 0 24088.94 24431.48 449.34 o 10 12 0 24141.64 24046.46 779.48 o -11 13 0 2130.61 2359.13 59.82 o -9 13 0 187.03 204.20 21.14 o -7 13 0 581.19 633.30 18.89 o -5 13 0 8.52 -17.54 17.54 o -3 13 0 136.70 129.99 9.90 o -1 13 0 1237.91 1423.57 78.71 o 1 13 0 3306.82 3057.65 130.89 o 3 13 0 1984.75 1943.53 39.58 o 5 13 0 8852.06 8965.14 224.44 o 7 13 0 3998.46 4185.71 71.97 o 9 13 0 14431.69 14538.43 244.23 o -10 14 0 710.70 726.85 36.43 o -8 14 0 9823.41 9602.48 199.26 o -6 14 0 254.61 304.06 13.94 o -4 14 0 725.08 704.36 19.79 o -2 14 0 874.13 853.24 22.04 o 0 14 0 126.62 130.89 9.90 o 2 14 0 7212.02 7367.94 116.04 o 4 14 0 378.19 402.11 18.44 o 6 14 0 10177.61 10558.73 161.92 o 8 14 0 27.80 59.82 14.39 o -9 15 0 1717.40 1701.09 56.22 o -7 15 0 4043.11 3971.61 166.87 o -5 15 0 8956.37 9122.56 189.81 o -3 15 0 5073.40 5124.86 78.71 o -1 15 0 1690.71 1728.53 94.01 o 1 15 0 227.03 234.34 27.89 o 3 15 0 96.18 109.30 13.49 o 5 15 0 744.01 638.25 40.93 o 7 15 0 120.76 157.43 20.24 o -8 16 0 22994.73 22613.89 437.19 o -6 16 0 134.10 154.28 14.39 o -4 16 0 27769.37 28054.95 400.76 o -2 16 0 632.51 685.47 22.94 o 0 16 0 11028.88 11719.17 178.57 o 2 16 0 9.37 24.74 9.90 o 4 16 0 14777.02 15080.88 249.63 o 6 16 0 7.79 12.14 12.59 o -7 17 0 297.37 417.85 59.37 o -5 17 0 1055.92 929.26 34.63 o -3 17 0 1522.28 1403.78 36.43 o -1 17 0 3633.31 3277.14 150.68 o 1 17 0 4595.14 4391.71 131.79 o 3 17 0 11136.80 10873.58 187.56 o 5 17 0 5260.47 5204.92 93.56 o -4 18 0 2300.82 2470.67 53.97 o -2 18 0 197.01 235.24 17.09 o 0 18 0 10680.71 11370.59 176.77 o 2 18 0 1923.70 2004.25 52.18 o 4 18 0 2613.31 2732.45 64.77 o -1 19 0 193.47 198.81 50.83 o -1 -19 1 169.76 178.57 46.78 o 1 -19 1 1913.96 1748.77 68.37 o 3 -19 1 1263.62 1066.89 35.98 o -4 -18 1 11071.44 11971.50 235.69 o -2 -18 1 125.39 79.16 13.49 o 0 -18 1 2009.83 2124.79 47.68 o 2 -18 1 271.37 387.72 19.34 o 4 -18 1 9.87 5.40 11.24 o 6 -18 1 1701.66 2090.61 48.58 o -5 -17 1 651.30 642.74 29.24 o -3 -17 1 174.55 201.50 17.99 o -1 -17 1 297.80 241.98 31.93 o 1 -17 1 13.35 25.19 34.18 o 3 -17 1 631.02 741.25 24.29 o 5 -17 1 27.57 9.00 15.29 o 7 -17 1 676.85 814.11 71.97 o -8 -16 1 7118.85 7287.43 137.18 o -6 -16 1 383.93 416.05 20.24 o -4 -16 1 6160.21 5875.56 109.30 o -2 -16 1 1526.63 1586.85 36.88 o 0 -16 1 8133.59 8145.18 117.39 o 2 -16 1 2465.55 2543.99 46.78 o 4 -16 1 158.54 216.80 13.49 o 6 -16 1 902.06 989.98 26.54 o 8 -16 1 4330.70 4240.58 104.35 o -9 -15 1 1123.84 1138.41 46.33 o -7 -15 1 3.51 13.04 10.35 o -5 -15 1 6439.12 6530.89 173.62 o -3 -15 1 5152.94 5145.10 86.36 o -1 -15 1 4548.09 4530.69 128.19 o 1 -15 1 4166.64 4080.91 167.32 o 3 -15 1 10827.38 10773.72 148.88 o 5 -15 1 5306.60 5266.54 119.19 o 7 -15 1 4874.98 4845.10 193.41 o 9 -15 1 593.47 639.60 38.68 o -10 -14 1 8366.89 8641.29 313.95 o -10 -14 1 8339.26 8847.29 335.99 o -8 -14 1 769.49 849.20 30.59 o -6 -14 1 6781.95 7006.32 112.45 o -4 -14 1 537.67 596.87 19.34 o -2 -14 1 1993.26 1958.82 36.43 o 0 -14 1 7380.75 7578.89 107.95 o 2 -14 1 23.07 44.53 7.65 o 4 -14 1 7234.06 7090.88 101.65 o 6 -14 1 13.85 47.68 8.55 o 8 -14 1 1201.56 1142.01 41.38 o 10 -14 1 3778.69 3797.09 96.25 o -11 -13 1 156.20 174.07 25.19 o -9 -13 1 2327.61 2500.36 57.12 o -7 -13 1 18.53 25.19 7.65 o -5 -13 1 19.27 36.43 14.39 o -3 -13 1 142.97 196.11 11.69 o -1 -13 1 57.07 78.71 29.69 o 1 -13 1 5.18 34.63 26.09 o 3 -13 1 11.78 26.09 6.75 o 5 -13 1 216.14 219.95 17.09 o 7 -13 1 2114.44 2326.29 73.32 o 9 -13 1 5606.74 5546.31 106.15 o 11 -13 1 1679.52 1721.78 44.08 o -10 -12 1 10586.60 10938.35 184.41 o -10 -12 1 10770.69 10609.10 368.37 o -8 -12 1 2235.23 2282.66 41.83 o -6 -12 1 13927.06 14892.42 195.66 o -4 -12 1 2653.19 2693.32 40.48 o -2 -12 1 13153.98 13800.78 182.16 o 0 -12 1 7136.16 7533.02 103.90 o 2 -12 1 40430.88 41131.14 517.70 o 4 -12 1 6258.67 6279.46 89.06 o 6 -12 1 23994.41 24980.67 320.70 o 8 -12 1 654.43 670.18 24.74 o 10 -12 1 1945.25 1971.41 43.63 o 12 -12 1 933.47 967.04 31.49 o -11 -11 1 2423.35 2598.86 59.37 o -9 -11 1 4944.33 5225.16 97.60 o -7 -11 1 14675.19 15692.14 188.91 o -5 -11 1 8703.85 9038.90 134.04 o -3 -11 1 3933.00 4223.49 52.62 o -1 -11 1 18325.85 17938.82 395.36 o 1 -11 1 11928.17 11981.40 268.97 o 3 -11 1 4096.95 4180.31 61.17 o 5 -11 1 996.32 1076.34 42.73 o 7 -11 1 759.74 853.24 18.89 o 9 -11 1 2388.70 2393.76 54.42 o 11 -11 1 28.27 13.49 14.84 o 13 -11 1 173.96 89.96 53.52 o -12 -10 1 2201.92 2137.38 45.43 o -10 -10 1 852.88 868.09 28.79 o -10 -10 1 935.19 955.35 64.77 o -8 -10 1 2280.60 2311.45 37.33 o -6 -10 1 12902.81 13227.31 141.23 o -4 -10 1 34.56 55.77 4.95 o -2 -10 1 34939.89 33987.18 366.58 o 0 -10 1 1090.54 1048.45 18.44 o 2 -10 1 7270.59 7246.95 98.05 o 4 -10 1 927.65 955.35 18.44 o 6 -10 1 92.17 111.10 7.65 o 8 -10 1 3357.82 3408.48 68.37 o 10 -10 1 138.47 179.91 13.49 o 12 -10 1 1137.61 1106.92 32.38 o -13 -9 1 47.68 44.08 15.74 o -11 -9 1 627.84 640.50 19.79 o -9 -9 1 16.90 26.99 7.20 o -7 -9 1 6515.14 6794.92 72.87 o -5 -9 1 5802.15 5376.74 82.31 o -3 -9 1 260.64 277.52 8.10 o -1 -9 1 2985.16 2738.75 54.42 o 1 -9 1 7613.78 7725.08 175.87 o 3 -9 1 9781.09 9307.42 113.35 o 5 -9 1 3415.80 3820.48 139.43 o 7 -9 1 45781.66 47078.65 545.59 o 9 -9 1 5998.93 6247.08 113.35 o 11 -9 1 5940.76 6299.25 103.45 o 13 -9 1 1802.38 2081.16 111.55 o -12 -8 1 4885.45 4931.90 84.56 o -10 -8 1 16.90 38.68 6.75 o -8 -8 1 15932.38 16459.47 197.91 o -6 -8 1 3507.34 3685.55 41.83 o -4 -8 1 71527.80 71058.09 642.74 o -2 -8 1 5573.12 5909.74 63.87 o 0 -8 1 38070.59 40829.33 407.51 o 2 -8 1 796.18 850.55 15.29 o 4 -8 1 3268.87 3250.15 37.78 o 6 -8 1 345.96 455.18 10.35 o 8 -8 1 1178.69 1202.73 31.49 o 10 -8 1 2658.62 2603.81 49.93 o 12 -8 1 8090.58 8306.65 131.34 o 14 -8 1 770.21 730.00 32.38 o -13 -7 1 3582.70 3611.78 75.56 o -11 -7 1 8508.64 8588.21 120.09 o -9 -7 1 5489.14 5582.29 73.32 o -7 -7 1 4809.06 5010.62 60.72 o -5 -7 1 12241.00 12219.34 196.56 o -3 -7 1 2886.74 2713.56 28.79 o -1 -7 1 3000.09 2789.57 69.27 o 1 -7 1 16.66 46.78 9.45 o 3 -7 1 745.32 809.17 13.04 o 5 -7 1 7591.18 8185.66 81.86 o 7 -7 1 520.97 470.03 9.45 o 9 -7 1 73.03 73.32 6.30 o 11 -7 1 258.20 244.23 13.94 o 13 -7 1 1234.93 1287.29 29.69 o -14 -6 1 4241.53 4206.85 86.36 o -12 -6 1 9106.63 9010.56 137.63 o -10 -6 1 6947.68 7098.52 91.76 o -8 -6 1 10424.50 10677.02 142.13 o -6 -6 1 4718.47 4853.19 53.97 o -4 -6 1 237.35 296.86 6.30 o -2 -6 1 3926.07 4012.54 46.78 o 0 -6 1 207.23 82.76 3.60 o 2 -6 1 5187.89 5002.07 57.57 o 4 -6 1 29145.18 30055.15 286.06 o 6 -6 1 10108.11 10419.29 98.05 o 8 -6 1 101.84 101.20 5.85 o 10 -6 1 1172.87 1194.63 19.79 o 12 -6 1 5359.16 5473.45 75.11 o 14 -6 1 1259.14 1278.74 42.28 o -13 -5 1 3186.02 3133.21 67.47 o -11 -5 1 1475.76 1474.40 31.04 o -9 -5 1 1036.28 1114.57 19.79 o -7 -5 1 3724.04 3361.25 129.09 o -5 -5 1 3611.39 3373.40 59.37 o -3 -5 1 26090.68 27487.77 294.61 o -1 -5 1 4732.77 3751.22 86.36 o 1 -5 1 6137.44 5475.70 61.62 o 3 -5 1 46769.43 48840.02 461.03 o 5 -5 1 21611.65 21656.75 197.01 o 7 -5 1 1656.99 1663.31 19.79 o 9 -5 1 374.98 376.02 11.24 o 11 -5 1 3521.67 3475.50 44.53 o 13 -5 1 1780.59 1811.74 30.14 o -14 -4 1 12401.78 12021.43 202.40 o -12 -4 1 2248.18 2234.99 50.83 o -10 -4 1 54590.93 53152.11 613.06 o -8 -4 1 13743.83 13420.27 150.23 o -6 -4 1 43524.68 45183.26 483.52 o -4 -4 1 53463.94 53832.64 491.17 o -2 -4 1 16863.78 15877.90 170.92 o 0 -4 1 8236.02 8223.44 79.16 o 2 -4 1 17087.76 15940.87 144.83 o 4 -4 1 54084.92 55869.72 501.06 o 6 -4 1 43480.95 47394.85 426.85 o 8 -4 1 13983.47 14087.30 145.73 o 10 -4 1 55235.68 53885.72 537.94 o 12 -4 1 2385.38 2446.84 35.98 o 14 -4 1 12695.75 12166.71 161.92 o -15 -3 1 3143.09 3177.74 61.17 o -13 -3 1 18.16 24.29 9.90 o -11 -3 1 5896.59 5934.48 94.46 o -9 -3 1 343.43 377.37 13.49 o -7 -3 1 3104.61 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