# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_shelx _shelx_title ' CLARINGBULLITE_x5_VT5_170320_1_150_00_twin1_hklf4 in Pnma' _shelx_refln_list_code 4 _shelx_F_calc_maximum 374.42 _exptl_crystal_F_000 763.98 _reflns_d_resolution_high 0.6756 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' _cell_length_a 11.5216 _cell_length_b 9.1590 _cell_length_c 6.6728 _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 4 0 112680.13 89108.24 195.45 o 0 6 0 94.48 165.68 12.07 o 0 8 0 52175.00 51517.31 256.41 o 0 -10 0 3527.72 3443.02 58.81 o 0 -12 0 23882.63 29013.68 269.71 o 2 0 0 36004.62 30251.02 89.72 o 2 2 0 2371.98 2232.88 17.89 o 2 4 0 15073.15 13876.78 48.94 o 2 -6 0 356.92 312.31 12.11 o 2 8 0 5578.80 5589.32 48.97 o 2 10 0 293.10 367.93 24.29 o 2 12 0 1423.61 1749.95 46.53 o -4 0 0 49220.52 44823.38 98.90 o -4 -2 0 69539.27 70126.63 103.50 o -4 4 0 61470.05 56483.83 114.00 o -4 6 0 48996.36 45920.21 135.97 o -4 8 0 15936.07 15184.34 82.85 o 4 10 0 8216.44 8752.59 84.77 o 4 -12 0 1979.16 2203.47 57.54 o 6 0 0 480.48 612.55 11.92 o 6 2 0 42911.26 43502.10 69.38 o -6 4 0 2850.36 3153.39 23.17 o -6 6 0 9948.66 9641.62 52.56 o 6 -8 0 1695.80 1653.82 31.19 o 6 10 0 7082.84 8061.83 74.00 o -6 -12 0 675.80 820.23 42.02 o 8 0 0 26433.68 24581.15 74.48 o -8 2 0 64276.48 63042.25 113.75 o 8 4 0 17602.36 16836.70 86.52 o -8 -6 0 34400.50 33620.91 143.59 o -8 8 0 5650.74 5254.64 68.19 o 8 -10 0 12373.10 12476.64 114.45 o 10 0 0 1116.40 1235.84 24.53 o 10 -2 0 3868.43 3956.58 39.74 o -10 4 0 3075.90 2697.73 38.32 o -10 -6 0 10230.31 10410.93 90.80 o 10 -8 0 348.95 300.21 27.20 o -10 -10 0 47.76 64.38 25.02 o 12 0 0 28178.81 26839.15 163.13 o 12 2 0 12314.11 12271.27 79.45 o 12 -4 0 24316.89 21967.75 178.92 o -12 -6 0 7710.13 7419.14 97.39 o -12 -8 0 10655.10 11031.06 128.05 o -14 0 0 7665.42 7562.91 109.05 o -14 2 0 395.98 355.55 25.31 o 14 4 0 2841.95 3033.94 63.96 o -14 6 0 309.05 409.92 41.70 o 16 0 0 14236.57 15098.15 205.65 o -16 2 0 3389.52 3405.99 73.43 o 16 -4 0 17026.68 14391.17 339.36 o 0 1 1 274.54 302.97 5.25 o 0 -3 1 4576.60 4737.16 18.87 o 0 -5 -1 1139.65 1030.67 11.49 o 0 7 1 6211.75 6293.93 34.01 o 0 -9 -1 1644.22 1733.16 26.03 o 0 11 -1 3407.43 3973.00 46.13 o 0 -13 -1 949.01 1189.84 93.94 o -1 0 1 29387.52 27398.90 104.08 o 1 -1 -1 4367.86 5057.06 23.05 o -1 2 1 4534.07 4460.86 20.12 o 1 2 1 5596.89 5995.74 25.11 o 1 3 -1 372.92 655.47 10.15 o 1 3 1 495.81 618.76 9.24 o -1 -4 1 13387.63 13640.85 44.48 o 1 -4 1 12559.09 12064.55 40.09 o 1 5 -1 1236.39 1429.91 12.98 o -1 -5 -1 1643.86 1460.02 15.27 o 1 -6 -1 1080.44 857.71 14.23 o -1 6 -1 1436.10 1160.61 15.90 o 1 7 -1 2277.91 2572.87 23.26 o -1 7 -1 3028.63 3219.04 30.22 o -1 8 1 5600.61 5456.67 46.71 o 1 8 1 5611.34 5739.05 44.71 o -1 -9 1 9.02 19.73 11.24 o 1 -9 1 11.99 14.52 15.13 o 1 10 -1 459.62 448.24 23.46 o 1 -10 1 541.47 501.86 23.66 o -1 -11 1 229.80 354.98 23.15 o 1 -11 1 305.53 354.95 23.79 o -1 -12 1 2192.21 2663.15 78.55 o 1 -12 1 2570.03 3146.83 57.79 o -1 -13 -1 586.38 743.92 83.83 o -2 0 1 582.84 542.85 10.76 o -2 1 1 25.06 35.86 2.13 o -2 2 -1 732.07 729.00 5.08 o 2 -3 1 2857.17 2757.86 11.50 o -2 -4 1 263.56 231.18 4.19 o -2 5 -1 1390.13 1192.62 9.68 o -2 6 1 336.38 312.92 6.29 o -2 -7 -1 4694.04 4624.95 21.42 o -2 8 1 202.90 195.76 7.90 o 2 -9 1 2095.77 2173.81 22.80 o -2 -10 -1 95.02 89.20 10.81 o 2 -11 1 3204.95 3747.64 34.68 o -2 12 -1 58.03 70.20 14.41 o -2 -13 -1 1264.05 1497.36 55.53 o -3 0 1 1469.50 1675.26 16.75 o -3 0 -1 1260.30 1453.24 12.92 o -3 -1 -1 334.50 358.94 5.39 o -3 -1 1 444.75 473.76 6.89 o 3 -2 -1 68764.30 71392.27 95.85 o 3 -2 1 67336.14 72053.68 114.50 o 3 -3 1 291.97 301.98 4.66 o -3 3 1 388.19 393.36 7.34 o -3 4 1 3922.52 4388.75 30.05 o -3 -4 -1 3735.00 3995.62 21.35 o 3 -5 1 118.73 88.10 6.18 o -3 -5 1 157.86 146.23 9.95 o -3 6 1 24817.35 22052.67 88.79 o -3 -6 -1 22913.10 21274.66 78.62 o 3 7 1 224.92 193.04 9.99 o 3 -7 -1 299.05 277.46 14.52 o -3 8 1 917.73 955.60 24.79 o 3 8 1 1355.58 1468.44 23.96 o 3 -9 1 64.62 64.49 11.36 o -3 9 1 85.92 94.07 16.28 o 3 -10 -1 13030.97 14138.25 129.60 o -3 -10 -1 11305.25 12454.23 93.44 o -3 11 -1 46.67 61.95 16.29 o -3 11 1 62.06 76.03 25.98 o -3 -12 1 291.08 381.09 34.85 o 3 12 1 587.09 795.02 33.78 o -3 -13 -1 44.40 90.73 56.30 o 3 13 -1 59.03 17.14 53.72 o -4 0 1 913.34 983.79 6.93 o 4 -1 -1 224.45 225.70 2.82 o -4 2 -1 938.68 948.15 5.11 o 4 -3 1 1469.24 1454.04 6.84 o -4 4 1 467.96 448.56 5.19 o 4 -5 1 2315.28 2167.16 13.21 o -4 -6 -1 666.33 603.33 9.24 o -4 -7 -1 2609.78 2517.41 17.68 o 4 -8 1 171.91 164.04 8.30 o -4 -9 1 2606.72 2743.12 22.06 o 4 10 1 262.32 288.46 12.67 o 4 11 -1 2310.94 2649.75 30.38 o -4 12 1 109.76 130.41 15.57 o 5 0 -1 6769.42 6676.10 30.45 o 5 0 1 6985.67 6870.25 41.06 o 5 1 -1 138.89 201.27 5.23 o 5 1 1 13.90 44.62 3.82 o -5 2 1 820.73 888.37 9.56 o 5 2 1 596.41 607.73 8.25 o 5 3 -1 132.21 110.95 5.52 o -5 3 -1 14.86 20.39 4.52 o -5 -4 1 23472.16 21443.62 66.83 o -5 4 -1 24459.60 22712.02 75.79 o 5 5 -1 198.28 171.56 10.48 o -5 -5 -1 58.34 47.66 7.61 o -5 6 1 2866.05 2475.55 31.24 o 5 6 1 3087.31 2738.39 29.41 o 5 7 -1 36.51 35.63 12.03 o 5 7 1 14.63 12.99 9.88 o 5 8 -1 7273.17 6969.97 63.98 o 5 -8 1 7989.64 8435.11 64.25 o -5 9 1 85.38 96.01 17.89 o 5 -9 1 58.57 67.99 15.12 o -5 10 1 271.35 330.76 23.68 o 5 10 1 284.39 322.80 22.78 o -5 -11 1 43.42 52.04 25.22 o 5 -11 1 34.21 20.52 21.47 o -5 -12 1 1711.02 2103.38 57.50 o 5 -12 1 1847.10 2214.64 57.99 o -6 0 -1 37.13 38.16 2.61 o -6 -1 -1 929.34 931.09 4.96 o -6 2 1 464.29 482.15 4.08 o 6 3 1 336.60 327.62 4.39 o 6 4 1 150.46 152.37 4.21 o -6 5 1 3625.97 3437.09 17.69 o -6 -6 -1 162.44 156.78 6.51 o 6 7 -1 1404.08 1410.69 14.44 o 6 8 -1 33.89 37.93 7.20 o -6 9 1 3130.04 3252.26 23.96 o 6 10 -1 163.99 175.20 10.51 o -6 -11 1 1187.96 1296.15 23.84 o 6 -12 1 9.62 20.10 19.78 o -7 0 1 7884.59 7904.50 37.69 o 7 0 1 6446.82 6232.85 34.09 o -7 1 1 727.12 739.97 9.39 o 7 1 1 815.14 806.40 9.76 o -7 2 1 8583.67 8891.82 33.38 o -7 2 -1 9144.57 9027.71 34.96 o 7 3 -1 779.21 793.50 13.06 o 7 -3 1 860.15 847.09 16.29 o 7 4 -1 2617.41 2507.98 27.08 o 7 -4 1 1498.01 1338.38 24.13 o -7 5 1 463.68 483.78 17.63 o 7 -5 1 486.15 499.45 16.64 o 7 6 -1 2535.41 2494.79 38.51 o 7 -6 1 2584.51 2699.57 38.03 o -7 7 1 306.36 305.06 20.03 o -7 7 -1 378.87 391.87 18.94 o -7 8 1 1778.57 1643.93 34.94 o -7 -8 -1 1105.19 1110.34 29.15 o -7 9 1 283.85 275.79 21.16 o -7 9 -1 300.53 302.31 21.65 o 7 10 -1 2165.09 2196.81 46.25 o 7 -10 1 2113.24 2328.97 49.02 o -7 11 1 115.52 124.14 28.54 o -7 11 -1 133.23 156.85 33.19 o -7 12 -1 563.73 -1.02 118.85 o -8 0 1 120.89 108.50 5.12 o 8 -1 1 654.84 651.74 5.90 o 8 -2 1 15.55 23.58 3.43 o -8 3 1 27.26 28.56 5.18 o -8 -4 -1 66.09 66.15 6.25 o 8 5 -1 2789.54 2724.13 23.47 o -8 6 1 0.45 2.79 7.29 o -8 7 1 1073.08 1010.35 16.27 o -8 8 1 17.99 14.08 9.15 o -8 9 -1 3241.52 3266.78 28.68 o 8 10 1 0.60 1.08 12.64 o 8 -11 1 981.57 1025.61 24.29 o -9 0 1 133.55 136.33 10.34 o 9 0 1 447.17 408.33 17.31 o -9 1 1 1969.14 2113.88 22.24 o 9 1 1 2028.47 2078.73 21.56 o 9 -2 -1 14827.60 14729.78 66.12 o -9 2 -1 14045.70 13568.20 59.14 o -9 -3 1 110.53 113.69 12.06 o -9 -3 -1 126.43 127.77 12.79 o -9 -4 1 38.09 50.68 13.86 o 9 -4 1 262.80 239.13 17.25 o 9 5 -1 1101.66 1219.54 32.29 o 9 -5 1 1244.24 1358.28 31.74 o -9 6 1 8120.25 7832.49 77.81 o -9 -6 -1 8095.01 7883.02 68.48 o 9 -7 -1 920.94 982.84 34.16 o 9 -7 1 852.94 923.26 28.68 o -9 -8 1 39.17 37.70 19.50 o 9 -8 1 185.25 194.53 20.45 o 9 -9 -1 139.63 160.59 24.59 o -9 9 -1 128.88 170.40 29.15 o -9 10 1 3856.01 3958.11 62.65 o 9 -10 1 4112.33 4188.92 79.09 o 9 -11 -1 103.20 120.25 51.69 o -9 11 -1 103.09 106.15 36.57 o -10 0 1 239.33 245.09 7.34 o -10 -1 -1 375.47 380.91 6.96 o -10 2 1 122.95 110.56 6.15 o -10 3 1 151.01 135.85 7.67 o 10 -4 1 459.79 400.78 12.03 o -10 -5 -1 1694.54 1630.76 20.74 o 10 6 -1 10.29 6.95 9.55 o -10 7 1 830.09 794.49 16.67 o -10 -8 -1 240.76 211.73 13.47 o 10 -9 1 2137.79 2205.33 30.57 o 10 -10 1 47.58 52.72 15.04 o -11 0 1 9695.53 9909.97 72.30 o -11 0 -1 9437.20 9534.40 74.16 o 11 1 -1 1689.77 1911.87 29.01 o 11 -1 1 2145.68 2272.37 29.21 o 11 -2 -1 616.62 612.87 24.06 o 11 -2 1 636.04 596.84 17.90 o -11 3 1 77.24 89.77 14.31 o 11 -3 1 195.94 187.75 19.19 o 11 4 -1 6565.99 6892.85 64.98 o -11 -4 -1 6377.05 6138.72 73.60 o 11 -5 -1 782.58 782.12 30.28 o -11 -5 -1 1107.17 1008.46 36.02 o 11 6 -1 289.32 306.91 23.83 o -11 -6 -1 181.37 194.68 24.09 o 11 -7 -1 1468.50 1549.50 40.92 o 11 7 1 1629.57 1695.22 56.26 o 11 -8 -1 4082.79 4427.24 67.33 o 11 -8 1 3749.21 4151.43 84.95 o 11 9 -1 7.71 20.83 23.59 o 11 -9 1 107.34 117.15 42.04 o 12 0 -1 457.05 455.01 14.89 o -12 -1 1 60.01 60.72 6.90 o -12 -2 1 63.69 59.58 7.33 o 12 -3 1 636.96 583.27 13.82 o 12 -4 1 297.19 279.38 12.92 o 12 -5 1 820.76 796.31 19.13 o 12 -6 -1 56.65 54.62 12.74 o -12 7 1 1047.33 1012.45 21.80 o 12 8 1 253.72 238.02 16.36 o 12 -9 -1 943.79 935.39 43.30 o 13 0 -1 292.31 248.34 35.24 o 13 0 1 256.45 244.08 24.85 o -13 1 1 59.55 54.51 18.08 o 13 1 1 250.99 247.22 18.33 o 13 -2 -1 5734.42 6106.10 64.88 o -13 2 -1 6129.35 6600.31 58.34 o 13 -3 -1 66.38 75.55 21.06 o 13 3 1 119.24 119.79 20.57 o -13 -4 1 32.08 39.20 27.00 o -13 -4 -1 44.37 73.30 22.02 o 13 -5 -1 65.72 57.02 29.06 o -13 -5 -1 303.37 284.09 32.68 o 13 6 -1 3133.87 3223.35 70.97 o 13 -6 1 3471.43 3692.09 92.61 o -13 -7 1 32.13 44.14 28.83 o 13 7 1 52.80 66.28 29.87 o 13 8 -1 16.91 13.96 67.82 o 13 8 1 29.67 2.24 53.88 o -14 0 -1 256.68 239.12 18.17 o -14 1 -1 20.63 24.20 9.43 o 14 -2 1 1.72 2.57 10.21 o 14 3 1 487.61 457.03 14.51 o -14 4 -1 89.34 86.79 12.92 o -14 -5 1 254.25 236.05 18.39 o 14 6 1 13.45 11.42 15.70 o -14 -7 -1 1453.35 1372.76 76.61 o 15 0 -1 79.23 80.33 36.42 o -15 0 -1 140.59 157.88 32.79 o 15 1 -1 592.84 660.10 37.39 o -15 -1 -1 477.68 529.88 29.44 o -15 2 1 1506.29 1436.11 50.38 o 15 2 1 1317.89 1378.61 37.25 o 15 -3 -1 508.21 563.31 32.38 o -15 -3 -1 483.58 527.41 34.85 o 15 4 -1 1290.22 1206.58 54.57 o 15 -4 1 1325.29 1343.89 43.61 o 15 5 -1 649.88 651.56 57.90 o 15 5 1 416.66 456.72 33.06 o -16 0 1 1.28 -0.38 17.55 o 16 -1 -1 46.16 50.79 13.91 o 16 -2 -1 45.43 55.24 21.67 o 16 -3 -1 415.38 383.46 32.60 o 16 4 1 25.28 14.99 43.25 o 0 0 -2 834.74 980.55 15.91 o 0 2 2 64430.79 73369.79 115.73 o 0 -4 2 3353.53 3844.33 25.50 o 0 6 -2 19039.33 18894.31 71.58 o 0 8 2 2246.28 2254.54 39.52 o 0 -10 -2 7794.67 8405.54 93.02 o 0 12 -2 1189.26 1491.22 52.43 o -1 0 2 4600.36 5165.54 15.55 o 1 -1 2 276.96 273.87 3.10 o -1 -2 -2 1835.63 1936.66 6.87 o 1 3 -2 274.54 272.96 3.75 o 1 -4 2 2694.39 2650.98 11.21 o 1 5 2 151.74 140.76 4.68 o 1 6 -2 1100.69 1028.34 11.48 o -1 7 -2 138.74 120.52 6.97 o -1 -8 2 1138.27 1070.97 16.47 o -1 9 -2 87.91 85.07 10.34 o -1 -10 2 496.35 511.45 15.87 o 1 -11 -2 41.32 47.25 14.25 o -1 -12 2 400.87 468.68 20.55 o -1 -13 -2 43.54 85.80 56.79 o -2 0 2 39412.31 40610.34 117.58 o 2 0 2 34590.92 35672.89 77.81 o -2 -1 2 1387.15 2092.79 10.40 o 2 -1 2 1844.30 2855.90 14.23 o 2 2 -2 81755.85 85838.35 121.90 o -2 2 -2 87761.11 90391.36 132.13 o 2 3 2 8418.78 9850.10 29.63 o -2 4 2 53352.60 53922.86 105.96 o -2 4 -2 49362.36 48464.50 99.77 o 2 5 2 57.08 28.11 5.94 o 2 6 -2 56049.00 50305.14 157.77 o 2 6 2 59515.82 56349.18 134.05 o -2 7 2 369.07 270.57 14.15 o 2 -7 2 490.71 467.92 17.09 o 2 8 -2 12588.07 11186.48 78.98 o 2 8 2 10942.29 10316.98 73.15 o -2 9 2 885.74 1463.19 29.70 o 2 -9 2 1177.65 1140.43 28.63 o 2 10 -2 9875.60 10769.18 97.86 o 2 -10 2 10691.23 11286.79 84.71 o 2 11 -2 24.67 132.47 22.38 o -2 -11 -2 32.80 56.80 21.76 o 2 12 -2 1358.08 1427.94 61.94 o -2 -12 -2 1052.77 1114.13 36.64 o 3 0 -2 861.49 921.07 6.23 o -3 -1 2 2164.67 2279.08 7.15 o -3 2 -2 46.11 53.12 2.44 o -3 3 2 1667.17 1593.58 8.53 o 3 -4 2 498.06 486.19 5.53 o 3 -5 2 1269.30 1181.32 10.56 o -3 6 2 73.60 67.80 5.62 o -3 7 2 878.77 806.15 11.70 o -3 -8 -2 137.71 129.41 7.76 o 3 -9 2 530.84 523.71 13.53 o 3 10 2 58.98 52.37 10.94 o -3 -11 -2 340.44 364.23 17.14 o 3 12 -2 51.67 63.52 15.23 o 4 0 -2 2559.75 2703.70 22.41 o -4 0 -2 706.66 705.48 11.06 o -4 1 2 385.61 510.61 7.76 o -4 -1 -2 381.89 500.59 6.29 o -4 -2 2 2395.83 2331.22 16.65 o 4 -2 2 2945.79 2887.35 14.62 o -4 3 2 380.89 331.83 9.27 o -4 3 -2 385.78 345.34 6.89 o -4 -4 2 14299.14 14067.61 57.07 o 4 4 2 10777.35 10437.83 42.62 o -4 5 2 459.87 402.63 12.63 o 4 5 2 448.52 409.34 11.13 o -4 6 2 5048.18 4496.48 45.92 o 4 6 2 6342.10 6055.80 38.47 o 4 7 -2 100.00 111.27 16.72 o 4 7 2 109.32 135.47 12.94 o 4 8 -2 3300.10 3119.27 50.75 o 4 -8 2 2063.52 2090.44 35.57 o -4 9 2 139.75 162.37 21.87 o -4 9 -2 139.67 178.49 18.23 o -4 -10 2 137.87 184.18 27.09 o -4 10 -2 85.29 109.62 21.53 o 4 11 -2 116.17 113.95 28.65 o 4 11 2 142.72 144.38 24.51 o 4 12 -2 604.47 758.28 45.41 o -4 -12 -2 196.61 256.24 32.64 o 5 0 2 305.77 313.91 4.97 o 5 -1 -2 1305.54 1313.99 6.20 o -5 2 -2 868.92 836.03 5.66 o 5 -3 2 1163.24 1149.31 6.84 o -5 -4 2 148.39 128.15 4.61 o -5 5 -2 916.75 884.94 10.78 o -5 6 -2 534.47 492.62 9.70 o -5 7 2 556.91 530.96 11.94 o 5 8 -2 123.59 113.24 8.95 o 5 -9 -2 414.17 427.77 13.11 o 5 -10 -2 143.77 153.00 12.45 o 5 11 2 309.54 324.33 17.04 o 5 12 2 102.97 120.22 18.23 o -6 0 2 140186.95 153684.36 280.63 o 6 0 2 134465.80 144471.39 247.74 o -6 -1 -2 311.78 308.47 5.92 o 6 -1 -2 414.54 422.25 8.19 o 6 2 -2 22472.88 22713.01 67.14 o 6 -2 2 25130.19 25175.88 59.45 o -6 -3 -2 338.06 360.72 7.29 o -6 -3 2 449.47 469.21 11.54 o -6 -4 2 61687.73 60762.68 161.27 o 6 4 2 57986.11 54689.77 150.85 o -6 5 -2 232.25 211.06 10.63 o 6 5 -2 308.79 319.87 16.48 o -6 6 2 3403.39 3138.97 45.98 o 6 6 2 4255.32 4296.68 41.55 o 6 7 2 174.83 173.61 12.69 o 6 -7 -2 232.45 209.66 20.36 o 6 8 -2 27888.26 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