# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_holnew _shelx_title ' tri2 C-1 bafertisite holotype' _shelx_refln_list_code 4 _shelx_F_calc_maximum 834.63 _exptl_crystal_F_000 1890.60 _reflns_d_resolution_high 0.7081 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y+1/2, z' '-x, -y, -z' '-x+1/2, -y+1/2, -z' _cell_length_a 10.6648 _cell_length_b 13.7431 _cell_length_c 11.7212 _cell_angle_alpha 90.302 _cell_angle_beta 112.271 _cell_angle_gamma 90.003 _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 65.31 84.48 5.99 o 4 0 0 30984.16 29627.43 1482.63 o 6 0 0 43110.95 47175.69 1737.41 o 8 0 0 113888.26 113926.40 7273.07 o 10 0 0 13059.98 12215.48 775.84 o 12 0 0 706.24 685.71 52.90 o -13 1 0 280.48 248.93 50.12 o -11 1 0 1335.77 1397.56 73.58 o -9 1 0 137.06 149.01 25.25 o -7 1 0 4565.27 4505.92 308.63 o -5 1 0 4213.37 3945.42 308.11 o -3 1 0 7917.86 6634.21 218.39 o -1 1 0 513.39 210.33 62.33 o 1 1 0 56.94 24.70 3.04 o 3 1 0 853.29 657.43 15.38 o 5 1 0 452.71 640.28 21.40 o 7 1 0 721.22 835.18 50.68 o 9 1 0 255.23 261.13 18.25 o 11 1 0 1902.96 1958.61 83.66 o 13 1 0 246.64 215.88 39.10 o -12 2 0 8577.81 8564.46 1220.55 o -10 2 0 8979.75 8341.68 688.18 o -8 2 0 64495.46 65548.02 5607.10 o -6 2 0 81504.34 89998.88 6523.42 o -4 2 0 977.10 1022.24 32.90 o -2 2 0 63476.70 57429.96 490.34 o 0 2 0 254.81 204.00 12.66 o 2 2 0 58466.91 53960.38 1597.72 o 4 2 0 2423.35 2576.60 121.44 o 6 2 0 82285.78 93875.88 2286.65 o 8 2 0 73082.16 75172.20 2956.14 o 10 2 0 8137.76 7626.30 240.57 o 12 2 0 7816.11 8051.09 713.93 o -13 3 0 74.80 99.13 29.76 o -11 3 0 5384.88 5003.79 613.25 o -9 3 0 788.09 804.53 90.34 o -7 3 0 184.80 187.94 10.88 o -5 3 0 1748.70 1644.14 69.21 o -3 3 0 711.78 563.24 86.06 o -1 3 0 930.75 485.85 95.41 o 1 3 0 4232.45 2573.46 182.07 o 3 3 0 4323.44 3300.49 396.81 o 5 3 0 1271.56 1257.76 73.10 o 7 3 0 1010.41 938.85 70.92 o 9 3 0 166.22 186.05 14.87 o 11 3 0 911.72 1051.61 97.15 o 13 3 0 28.14 23.92 29.55 o -12 4 0 27410.17 27633.26 2393.40 o -10 4 0 5388.10 5133.20 500.23 o -8 4 0 28048.37 26308.79 2319.99 o -6 4 0 65928.96 76547.23 6294.04 o -4 4 0 103724.31 101132.10 4973.72 o -2 4 0 14148.11 17564.21 195.25 o 0 4 0 90089.91 93178.10 859.57 o 2 4 0 18572.27 22946.96 298.03 o 4 4 0 103762.34 104031.98 3905.40 o 6 4 0 75227.29 88048.60 2252.91 o 8 4 0 24573.85 24112.49 594.48 o 10 4 0 5274.85 5079.99 204.93 o 12 4 0 24218.27 25321.55 1724.31 o -13 5 0 1132.45 1086.78 134.17 o -11 5 0 3413.05 3334.02 410.50 o -9 5 0 3618.07 3528.06 288.83 o -7 5 0 2744.77 2699.56 167.11 o -5 5 0 4448.57 4150.15 122.43 o -3 5 0 29051.22 25288.01 707.98 o -1 5 0 1101.14 782.94 15.89 o 1 5 0 137.27 113.23 8.16 o 3 5 0 6103.20 5070.38 99.58 o 5 5 0 517.12 473.35 66.68 o 7 5 0 2888.97 2643.32 127.19 o 9 5 0 1260.61 1318.62 39.37 o 11 5 0 861.89 864.98 53.34 o 13 5 0 4868.53 4390.88 493.64 o -12 6 0 3908.85 4061.71 420.07 o -10 6 0 19236.65 18228.58 1979.49 o -8 6 0 49815.24 48963.71 3388.31 o -6 6 0 32182.20 35421.71 2751.36 o -4 6 0 8029.33 8827.19 425.82 o -2 6 0 62018.98 58874.74 1159.20 o 0 6 0 589.59 517.10 23.23 o 2 6 0 56640.21 56280.82 1147.29 o 4 6 0 4260.51 4828.24 156.56 o 6 6 0 28474.07 32288.01 957.60 o 8 6 0 60250.59 60767.64 2050.52 o 10 6 0 16396.86 16630.26 701.23 o 12 6 0 6694.67 6885.06 364.98 o -13 7 0 501.16 491.26 56.08 o -11 7 0 2375.23 2234.35 333.47 o -9 7 0 659.66 600.26 36.99 o -7 7 0 79.81 174.58 24.03 o -5 7 0 917.46 1107.33 23.84 o -3 7 0 986.09 518.52 46.55 o -1 7 0 4444.88 4078.33 240.97 o 1 7 0 6009.13 5453.90 120.40 o 3 7 0 9195.32 8331.42 205.57 o 5 7 0 7434.31 7098.74 468.56 o 7 7 0 41.61 106.22 11.13 o 9 7 0 103.73 103.13 22.85 o 11 7 0 527.91 579.80 28.29 o -12 8 0 345.44 337.54 40.32 o -10 8 0 5325.29 4984.44 403.60 o -8 8 0 88330.95 85745.33 7853.27 o -6 8 0 16076.09 16745.39 931.41 o -4 8 0 16648.58 16759.82 481.38 o -2 8 0 977.43 1077.67 25.32 o 0 8 0 696604.63 787876.56 4775.30 o 2 8 0 162.65 125.35 13.11 o 4 8 0 19794.32 19842.68 774.25 o 6 8 0 22372.00 24044.37 988.55 o 8 8 0 77115.89 79099.12 2789.86 o 10 8 0 7292.07 6796.89 426.18 o 12 8 0 123.03 117.01 29.02 o -11 9 0 7250.62 6968.43 696.08 o -9 9 0 236.28 150.64 21.20 o -7 9 0 7500.18 6968.54 365.22 o -5 9 0 2110.40 1771.14 88.26 o -3 9 0 16031.48 15321.68 292.87 o -1 9 0 22565.11 21626.98 153.21 o 1 9 0 5585.73 5692.10 389.07 o 3 9 0 2084.83 1963.29 124.77 o 5 9 0 710.57 670.90 32.66 o 7 9 0 3649.21 3662.92 45.96 o 9 9 0 2161.29 2308.76 162.71 o 11 9 0 9520.61 9375.36 356.77 o -10 10 0 6680.63 6672.00 489.44 o -8 10 0 9346.21 9623.98 648.45 o -6 10 0 37055.59 38357.90 1982.27 o -4 10 0 2529.22 2643.92 143.34 o -2 10 0 36033.52 36058.49 940.14 o 0 10 0 181.15 240.83 21.80 o 2 10 0 28086.55 27995.61 625.04 o 4 10 0 8037.75 8067.78 431.50 o 6 10 0 36872.32 39501.95 1781.86 o 8 10 0 13606.45 14001.83 555.59 o 10 10 0 3698.39 3846.65 144.61 o -11 11 0 2930.96 2777.45 176.84 o -9 11 0 6828.79 6664.21 628.17 o -7 11 0 7070.06 7138.90 400.70 o -5 11 0 805.90 639.48 22.26 o -3 11 0 251.43 277.33 17.34 o -1 11 0 5593.68 5198.73 59.79 o 1 11 0 9289.27 8943.51 113.50 o 3 11 0 650.45 826.73 24.05 o 5 11 0 5500.30 5280.11 357.80 o 7 11 0 1494.23 1533.16 45.48 o 9 11 0 732.73 767.48 86.64 o 11 11 0 337.75 276.65 29.39 o -10 12 0 1970.40 1748.92 108.70 o -8 12 0 8621.46 8415.30 438.92 o -6 12 0 28651.71 31532.06 1225.08 o -4 12 0 32195.72 31417.56 1154.04 o -2 12 0 5142.56 5222.83 66.44 o 0 12 0 20206.70 19438.56 183.26 o 2 12 0 1388.11 1587.40 30.49 o 4 12 0 27998.46 27616.63 1000.06 o 6 12 0 40114.22 43675.02 2121.56 o 8 12 0 6514.38 6219.94 257.67 o 10 12 0 1362.15 1346.31 51.63 o -9 13 0 2335.00 2328.53 193.03 o -7 13 0 1083.27 1158.99 43.38 o -5 13 0 1072.48 1198.20 48.65 o -3 13 0 8194.33 8409.67 117.47 o -1 13 0 6263.84 6316.58 82.32 o 1 13 0 815.57 912.87 110.45 o 3 13 0 3301.25 3318.61 50.10 o 5 13 0 127.06 88.48 27.97 o 7 13 0 115.03 117.73 38.17 o 9 13 0 1841.63 1897.70 95.48 o -8 14 0 17407.46 16386.46 1003.24 o -6 14 0 3551.05 3825.61 151.40 o -4 14 0 437.86 666.68 43.92 o -2 14 0 26659.64 26813.66 357.78 o 0 14 0 631.93 717.17 39.39 o 2 14 0 29400.05 31314.94 1102.85 o 4 14 0 1220.79 1400.04 40.56 o 6 14 0 2100.88 2251.87 65.08 o 8 14 0 22893.16 22380.12 1410.01 o -7 15 0 702.69 821.43 64.49 o -5 15 0 964.01 1080.41 162.43 o -3 15 0 2347.56 2277.08 72.64 o -1 15 0 638.95 644.34 54.85 o 1 15 0 77.12 88.83 24.17 o 3 15 0 7042.30 7125.26 242.12 o 5 15 0 5443.61 5447.46 462.69 o 7 15 0 1640.24 1579.35 122.31 o -6 16 0 2315.40 2371.27 128.02 o -4 16 0 78.15 260.11 37.19 o -2 16 0 1598.53 1959.70 68.30 o 0 16 0 84603.85 87458.02 2569.21 o 2 16 0 205.53 221.13 32.26 o 4 16 0 727.46 759.56 48.43 o 6 16 0 4564.49 4992.64 397.05 o -5 17 0 119.16 171.95 36.12 o -3 17 0 10699.88 10587.35 189.90 o -1 17 0 3617.80 3717.71 115.58 o 1 17 0 1214.59 1054.40 57.96 o 3 17 0 2111.21 1827.03 68.89 o 5 17 0 19.09 61.58 27.53 o -4 18 0 1946.83 2239.80 180.61 o -2 18 0 9321.39 10034.08 185.14 o 0 18 0 49.23 139.83 32.05 o 2 18 0 6935.22 6970.95 146.20 o 4 18 0 5752.66 6281.82 453.64 o -1 19 0 483.23 491.14 59.43 o 1 19 0 117.54 112.06 32.98 o -3 -19 1 210.52 192.94 42.14 o -1 -19 1 191.91 180.19 50.07 o 1 -19 1 365.80 290.75 53.58 o -4 -18 1 7585.81 8295.79 189.11 o -2 -18 1 3642.15 4228.29 109.07 o 0 -18 1 13209.58 15848.04 530.59 o 2 -18 1 15194.18 13838.61 232.63 o 4 -18 1 61.67 58.23 31.90 o -5 -17 1 655.79 667.67 44.84 o -3 -17 1 9601.47 9350.18 466.30 o -1 -17 1 4788.82 4967.29 297.16 o 1 -17 1 170.19 149.75 31.86 o 3 -17 1 76.64 76.55 30.52 o 5 -17 1 169.78 162.60 77.00 o -8 -16 1 114.22 423.17 36.45 o -6 -16 1 905.94 986.95 135.56 o -4 -16 1 32243.32 28575.42 656.79 o -2 -16 1 1116.52 1261.16 56.19 o 0 -16 1 1481.67 1666.72 63.67 o 2 -16 1 385.80 285.75 82.61 o 4 -16 1 71779.69 70688.80 1771.54 o 6 -16 1 3786.45 3962.17 376.93 o -9 -15 1 669.33 603.12 40.38 o -7 -15 1 508.39 558.15 31.88 o -5 -15 1 934.42 927.33 62.82 o -3 -15 1 553.29 608.73 35.32 o -1 -15 1 273.95 154.76 27.38 o 1 -15 1 458.12 498.29 41.48 o 3 -15 1 7788.47 7871.74 150.64 o 5 -15 1 2612.14 2679.51 278.75 o 7 -15 1 891.34 952.53 71.04 o -8 -14 1 4089.25 3853.22 219.93 o -6 -14 1 5674.20 6045.65 441.77 o -4 -14 1 84.85 85.96 17.44 o -2 -14 1 56727.32 59698.98 1551.29 o 0 -14 1 4413.50 4317.81 72.30 o 2 -14 1 3122.27 3142.45 82.95 o 4 -14 1 19091.20 18475.60 728.22 o 6 -14 1 25935.98 28527.41 1667.96 o 8 -14 1 1874.61 1882.46 188.78 o -9 -13 1 2566.38 2737.02 145.80 o -7 -13 1 1255.72 1202.47 42.82 o -5 -13 1 4732.08 4901.10 190.05 o -3 -13 1 10087.37 9884.59 276.60 o -1 -13 1 5752.12 5873.41 89.81 o 1 -13 1 256.99 266.41 21.69 o 3 -13 1 2144.52 2167.36 54.42 o 5 -13 1 264.28 168.16 27.71 o 7 -13 1 255.54 186.22 23.29 o 9 -13 1 6679.07 6400.23 466.42 o -10 -12 1 37300.24 37366.54 1882.26 o -8 -12 1 21837.29 21496.60 1042.92 o -6 -12 1 4490.30 5380.02 73.37 o -4 -12 1 20534.99 19817.01 759.97 o -2 -12 1 20675.86 20003.57 557.97 o 0 -12 1 30754.87 31281.55 385.74 o 2 -12 1 23949.56 21633.54 560.75 o 4 -12 1 21208.88 20979.87 414.71 o 6 -12 1 3434.43 3723.46 172.95 o 8 -12 1 2522.23 2276.52 160.13 o 10 -12 1 49068.46 46754.51 3910.16 o -11 -11 1 865.69 888.51 40.98 o -9 -11 1 6113.00 6013.56 327.00 o -7 -11 1 4339.86 4469.17 248.71 o -5 -11 1 718.66 834.91 21.55 o -3 -11 1 390.81 456.03 19.75 o -1 -11 1 7563.57 7142.68 95.20 o 1 -11 1 10060.78 9691.12 94.57 o 3 -11 1 473.47 597.53 38.57 o 5 -11 1 6811.95 6725.89 336.01 o 7 -11 1 1053.89 1181.58 195.92 o 9 -11 1 174.15 90.14 24.68 o 11 -11 1 454.73 482.39 106.33 o -12 -10 1 13912.08 15136.08 1120.31 o -10 -10 1 6584.81 6625.83 276.80 o -8 -10 1 2556.25 2616.22 334.66 o -6 -10 1 54645.68 58082.78 1446.12 o -4 -10 1 11149.93 11080.97 540.91 o -2 -10 1 8411.53 8478.08 190.49 o 0 -10 1 11737.22 13530.65 109.50 o 2 -10 1 97608.05 95305.33 1266.75 o 4 -10 1 3900.51 4086.18 173.98 o 6 -10 1 12672.97 12887.66 786.95 o 8 -10 1 15266.05 15664.90 1218.33 o 10 -10 1 2313.40 2193.07 190.92 o -11 -9 1 3822.49 3907.70 175.92 o -9 -9 1 177.61 186.91 19.25 o -7 -9 1 5749.90 5529.58 145.92 o -5 -9 1 664.28 579.43 19.23 o -3 -9 1 13084.98 12314.46 329.39 o -1 -9 1 23162.39 22707.18 152.75 o 1 -9 1 664.29 852.11 73.22 o 3 -9 1 913.97 941.55 19.73 o 5 -9 1 1215.04 1081.26 29.53 o 7 -9 1 2830.06 2596.68 95.32 o 9 -9 1 3480.58 3334.56 293.63 o 11 -9 1 5667.01 5344.92 593.85 o -12 -8 1 41040.61 43665.92 2302.92 o -10 -8 1 11300.72 10712.89 695.68 o -8 -8 1 886.88 1249.98 54.01 o -6 -8 1 4671.58 5388.66 301.57 o -4 -8 1 278819.72 283304.00 8715.62 o -2 -8 1 1315.96 1191.58 45.16 o 0 -8 1 5461.87 6821.76 82.03 o 2 -8 1 8593.01 8511.22 67.74 o 4 -8 1 184673.50 184978.80 8877.93 o 6 -8 1 14761.49 15102.68 1063.95 o 8 -8 1 1415.41 1993.54 277.91 o 10 -8 1 13365.69 12635.94 1287.78 o 12 -8 1 7161.83 8083.87 999.15 o -13 -7 1 355.15 228.02 74.81 o -11 -7 1 2213.93 2106.29 93.93 o -9 -7 1 429.23 392.08 34.05 o -7 -7 1 582.65 697.58 36.53 o -5 -7 1 1648.33 1518.02 198.19 o -3 -7 1 1586.37 1574.73 76.23 o -1 -7 1 5047.71 4390.38 41.31 o 1 -7 1 983.36 824.92 16.10 o 3 -7 1 1925.60 1847.59 24.29 o 5 -7 1 4479.90 4285.75 143.94 o 7 -7 1 465.60 480.40 33.62 o 9 -7 1 419.61 376.16 29.74 o 11 -7 1 1518.47 1374.51 163.07 o -12 -6 1 33450.34 33898.05 1484.62 o -10 -6 1 20165.06 21003.04 585.35 o -8 -6 1 15735.40 15699.31 520.27 o -6 -6 1 42933.09 48652.09 1128.24 o -4 -6 1 7487.01 7968.48 136.36 o -2 -6 1 58291.13 55370.62 1027.05 o 0 -6 1 910.47 706.21 14.53 o 2 -6 1 73482.12 74768.65 1548.90 o 4 -6 1 59149.98 60199.15 2878.35 o 6 -6 1 46769.05 49071.78 4147.48 o 8 -6 1 6811.53 6475.13 436.93 o 10 -6 1 65.02 78.98 18.82 o 12 -6 1 10374.02 10005.68 1125.47 o -13 -5 1 710.12 726.72 53.85 o -11 -5 1 536.17 516.25 35.15 o -9 -5 1 5738.21 5706.41 226.56 o -7 -5 1 3416.92 3221.81 174.22 o -5 -5 1 12867.18 11861.67 718.70 o -3 -5 1 37944.45 32249.39 1667.56 o -1 -5 1 893.22 688.46 28.43 o 1 -5 1 674.43 576.14 45.38 o 3 -5 1 6766.35 6071.19 132.87 o 5 -5 1 1365.40 1275.91 23.77 o 7 -5 1 252.67 205.06 13.69 o 9 -5 1 5854.66 5579.07 511.26 o 11 -5 1 1826.55 1614.31 138.94 o 13 -5 1 6354.37 5425.56 666.07 o -12 -4 1 9979.66 10659.88 761.56 o -10 -4 1 46389.00 46532.82 1563.19 o -8 -4 1 79787.39 77643.30 2107.28 o -6 -4 1 1668.20 2100.92 25.85 o -4 -4 1 169323.03 168455.41 9330.74 o -2 -4 1 31659.81 28274.99 371.45 o 0 -4 1 153968.53 161709.44 1269.27 o 2 -4 1 124737.18 112307.07 3744.28 o 4 -4 1 26619.04 24392.64 1150.47 o 6 -4 1 21175.36 23669.68 2044.18 o 8 -4 1 12790.82 12830.75 1048.87 o 10 -4 1 168828.22 167681.09 18929.36 o 12 -4 1 8318.16 7962.60 823.46 o -13 -3 1 191.07 126.82 39.33 o -11 -3 1 2524.36 2457.41 129.85 o -9 -3 1 461.04 440.51 18.21 o -7 -3 1 69.89 85.64 6.75 o -5 -3 1 981.22 887.17 35.60 o -3 -3 1 1006.06 785.20 85.48 o -1 -3 1 4561.26 2990.02 154.53 o 1 -3 1 2213.99 1591.04 22.50 o 3 -3 1 626.91 537.69 27.31 o 5 -3 1 2297.27 2261.10 119.93 o 7 -3 1 3145.05 2931.22 235.65 o 9 -3 1 32.34 39.58 10.22 o 11 -3 1 551.50 592.72 172.75 o 13 -3 1 102.67 93.01 29.52 o -12 -2 1 30397.54 31105.18 2689.45 o -10 -2 1 16689.45 16583.71 759.57 o -8 -2 1 5274.79 5613.97 233.23 o -6 -2 1 94847.33 107405.35 2425.55 o -4 -2 1 771.47 877.11 48.10 o -2 -2 1 15777.64 13197.57 117.73 o 0 -2 1 5352.74 6698.30 110.84 o 2 -2 1 206743.28 202542.41 4420.51 o 4 -2 1 50944.07 51774.45 1846.15 o 6 -2 1 38689.55 40688.27 3236.31 o 8 -2 1 37043.26 36332.78 3218.85 o 10 -2 1 75.72 121.91 17.58 o 12 -2 1 10884.87 11239.22 1345.32 o -13 -1 1 522.95 476.43 92.88 o -11 -1 1 666.17 741.19 84.21 o -9 -1 1 1020.27 1146.52 64.33 o -7 -1 1 2046.47 1984.70 113.66 o -5 -1 1 7534.50 6981.50 487.37 o -3 -1 1 7886.46 6538.80 82.71 o -1 -1 1 157.37 67.69 10.99 o 1 -1 1 83.06 59.82 8.83 o 3 -1 1 1236.45 1109.30 53.77 o 5 -1 1 1080.46 1002.55 27.98 o 7 -1 1 842.15 990.44 20.96 o 9 -1 1 89.47 81.32 11.70 o 11 -1 1 453.57 439.05 35.10 o 13 -1 1 1538.52 1474.89 101.79 o -12 0 1 88767.05 93528.13 9879.98 o -10 0 1 16254.85 14779.89 996.09 o -8 0 1 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