# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_kolanew _shelx_title 'bafertisite in C -1 (twin43.hkl) from Kola, Renato (4Kola)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 854.93 _exptl_crystal_F_000 1877.88 _reflns_d_resolution_high 0.7057 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 10.6772 _cell_length_b 13.7668 _cell_length_c 11.7369 _cell_angle_alpha 90.115 _cell_angle_beta 112.280 _cell_angle_gamma 90.020 _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 68.10 111.88 28.61 o 4 0 0 32326.80 33803.37 564.69 o 6 0 0 43627.81 46323.04 952.36 o 8 0 0 119431.44 119143.19 2263.34 o 10 0 0 13779.86 13217.98 257.56 o 12 0 0 632.00 563.97 21.07 o -13 1 0 260.16 236.76 34.88 o -11 1 0 1558.52 1679.24 41.85 o -9 1 0 169.89 210.34 22.34 o -7 1 0 3751.38 3501.52 62.41 o -5 1 0 2999.21 2937.67 193.61 o -3 1 0 6373.56 4408.76 170.49 o -1 1 0 355.04 124.43 9.41 o 1 1 0 160.37 41.10 3.92 o 3 1 0 2835.09 2217.44 204.97 o 5 1 0 1326.76 1395.16 217.52 o 7 1 0 1806.39 2017.66 44.36 o 9 1 0 247.30 269.53 13.70 o 11 1 0 1810.85 1943.02 106.99 o 13 1 0 276.97 252.53 21.68 o -12 2 0 8129.42 8101.89 184.73 o -10 2 0 9176.34 8971.32 204.19 o -8 2 0 69054.04 71507.70 1199.05 o -6 2 0 82412.55 85292.99 2183.39 o -4 2 0 1437.10 1551.87 23.74 o -2 2 0 64086.42 64731.38 888.25 o 0 2 0 193.39 186.82 7.05 o 2 2 0 62999.11 65143.54 1129.62 o 4 2 0 2352.59 2532.08 42.33 o 6 2 0 82274.19 85244.93 1297.59 o 8 2 0 73240.08 75887.64 1359.49 o 10 2 0 8727.43 8548.86 168.79 o 12 2 0 7949.44 7618.88 157.83 o -13 3 0 66.77 43.90 27.30 o -11 3 0 4739.64 4864.10 128.23 o -9 3 0 601.47 597.77 33.71 o -7 3 0 375.10 385.64 13.17 o -5 3 0 1592.51 1680.59 60.36 o -3 3 0 1762.44 1089.54 21.95 o -1 3 0 1785.03 893.95 213.20 o 1 3 0 3424.59 2051.00 70.15 o 3 3 0 3544.61 2541.92 153.63 o 5 3 0 1322.21 1325.13 92.89 o 7 3 0 764.47 779.15 18.29 o 9 3 0 300.43 319.59 14.89 o 11 3 0 2329.80 2398.02 54.93 o 13 3 0 41.52 55.17 18.75 o -12 4 0 27968.27 29102.39 720.15 o -10 4 0 5807.94 5728.98 164.61 o -8 4 0 28141.50 27658.40 457.47 o -6 4 0 72138.45 75204.66 2130.87 o -4 4 0 108176.51 110993.14 1550.54 o -2 4 0 13399.16 17063.42 425.23 o 0 4 0 91158.07 94681.98 1915.31 o 2 4 0 15894.56 19914.83 279.34 o 4 4 0 108548.62 113776.55 3006.81 o 6 4 0 77743.02 82266.99 1336.39 o 8 4 0 26790.69 26652.41 440.74 o 10 4 0 5677.44 5758.58 118.32 o 12 4 0 26568.12 25841.94 507.46 o -13 5 0 2254.01 2427.60 181.85 o -11 5 0 2844.55 2810.16 80.79 o -9 5 0 3029.93 2833.82 67.70 o -7 5 0 3037.38 2921.95 51.48 o -5 5 0 3530.81 3538.25 148.15 o -3 5 0 23151.38 19506.88 909.25 o -1 5 0 728.77 461.61 41.15 o 1 5 0 358.03 215.76 32.53 o 3 5 0 12233.43 10053.31 548.69 o 5 5 0 1585.97 1451.65 64.67 o 7 5 0 3118.36 3161.29 64.56 o 9 5 0 1926.86 1908.19 36.53 o 11 5 0 1525.22 1607.42 41.42 o 13 5 0 4236.70 3831.76 95.55 o -12 6 0 4753.55 5089.62 164.92 o -10 6 0 19135.53 19342.62 476.65 o -8 6 0 54758.24 55815.38 1195.55 o -6 6 0 32032.62 33347.97 634.13 o -4 6 0 7858.83 8407.43 119.77 o -2 6 0 62963.64 60674.97 908.86 o 0 6 0 590.34 534.82 18.42 o 2 6 0 61636.95 59404.26 913.90 o 4 6 0 5407.57 6203.64 111.89 o 6 6 0 29741.10 31668.04 600.65 o 8 6 0 61653.28 63463.51 1384.26 o 10 6 0 18075.81 17655.14 294.18 o 12 6 0 6228.47 6130.55 143.24 o -13 7 0 622.35 514.37 72.90 o -11 7 0 2154.71 2090.81 63.72 o -9 7 0 493.97 487.89 25.41 o -7 7 0 72.68 195.71 37.23 o -5 7 0 2658.15 2785.65 115.62 o -3 7 0 3279.76 2445.35 158.34 o -1 7 0 4714.69 3874.01 328.43 o 1 7 0 5384.91 4542.72 464.03 o 3 7 0 7389.31 6392.69 101.68 o 5 7 0 5758.84 5666.02 150.89 o 7 7 0 49.23 159.45 10.36 o 9 7 0 248.99 248.98 11.91 o 11 7 0 1118.78 1047.70 76.03 o 13 7 0 794.11 728.19 71.33 o -12 8 0 307.45 293.56 76.42 o -10 8 0 6050.45 5953.75 210.85 o -8 8 0 90229.97 92082.69 2215.53 o -6 8 0 18134.99 19159.33 394.27 o -4 8 0 18721.32 19676.99 302.21 o -2 8 0 939.20 945.64 17.40 o 0 8 0 730911.06 776368.81 11722.14 o 2 8 0 481.94 298.21 32.53 o 4 8 0 20979.11 21559.55 890.44 o 6 8 0 22260.47 23232.51 482.51 o 8 8 0 86862.26 85719.88 1726.55 o 10 8 0 7347.30 6848.80 126.75 o 12 8 0 158.36 130.09 18.07 o -11 9 0 8817.50 8750.36 223.98 o -9 9 0 813.46 775.77 30.80 o -7 9 0 6842.65 6873.99 141.50 o -5 9 0 1815.21 1662.79 41.15 o -3 9 0 13297.09 12102.93 213.99 o -1 9 0 18548.36 16593.43 243.05 o 1 9 0 10129.11 8781.63 1399.15 o 3 9 0 6110.40 4560.28 250.04 o 5 9 0 1190.82 1110.73 50.17 o 7 9 0 4921.04 4960.87 108.61 o 9 9 0 1831.64 1837.51 46.16 o 11 9 0 10258.37 9949.66 212.42 o -10 10 0 6375.39 6795.88 176.44 o -8 10 0 11259.84 11139.97 250.67 o -6 10 0 38596.57 40676.74 666.52 o -4 10 0 4312.56 4109.97 70.18 o -2 10 0 35434.32 34415.26 799.13 o 0 10 0 175.31 197.46 13.72 o 2 10 0 32209.34 30785.11 505.48 o 4 10 0 7867.05 7575.52 225.35 o 6 10 0 38708.17 40681.60 849.73 o 8 10 0 13841.67 13526.07 304.39 o 10 10 0 4900.12 4848.70 96.44 o -11 11 0 2493.90 2710.73 71.82 o -9 11 0 5608.88 5555.52 130.38 o -7 11 0 5966.85 6087.32 128.33 o -5 11 0 2246.67 2255.60 42.38 o -3 11 0 358.69 375.02 60.36 o -1 11 0 6898.56 6276.47 306.48 o 1 11 0 8784.33 8831.49 154.75 o 3 11 0 546.72 676.68 16.34 o 5 11 0 4674.41 4487.32 102.68 o 7 11 0 3077.31 2907.03 69.92 o 9 11 0 2474.22 2125.17 52.27 o 11 11 0 1121.21 1313.55 42.34 o -10 12 0 2255.68 2164.32 76.58 o -8 12 0 8314.43 8464.37 193.45 o -6 12 0 34856.81 37785.84 592.24 o -4 12 0 33582.10 34849.46 684.68 o -2 12 0 5055.74 5302.30 100.30 o 0 12 0 21559.40 20919.36 361.64 o 2 12 0 2839.54 2644.61 283.36 o 4 12 0 31516.81 30878.17 556.40 o 6 12 0 42430.91 44283.77 917.42 o 8 12 0 7532.87 7062.85 203.80 o 10 12 0 1842.32 1744.59 63.88 o -9 13 0 2362.36 2210.37 60.38 o -7 13 0 916.80 1035.17 39.98 o -5 13 0 851.06 1128.03 36.06 o -3 13 0 7526.63 7451.69 131.37 o -1 13 0 5040.08 5167.54 100.05 o 1 13 0 2308.47 2243.44 223.39 o 3 13 0 5206.10 4634.12 405.25 o 5 13 0 386.47 528.67 25.10 o 7 13 0 403.04 359.34 22.32 o 9 13 0 2154.75 2084.56 56.66 o -8 14 0 21022.34 20390.41 593.54 o -6 14 0 3459.99 3335.41 100.33 o -4 14 0 655.83 854.70 50.17 o -2 14 0 29937.67 30122.25 547.62 o 0 14 0 946.26 879.48 22.55 o 2 14 0 32226.85 33075.47 836.36 o 4 14 0 1179.73 1354.51 35.15 o 6 14 0 2609.52 2473.92 68.30 o 8 14 0 25349.60 24151.75 612.06 o -7 15 0 1171.00 1219.13 48.29 o -5 15 0 2451.76 2520.32 51.76 o -3 15 0 4186.62 3611.38 106.21 o -1 15 0 536.28 518.87 20.28 o 1 15 0 250.57 213.44 29.79 o 3 15 0 6842.56 6629.62 130.93 o 5 15 0 4925.07 4853.05 179.11 o 7 15 0 1777.29 1617.68 56.71 o -6 16 0 3295.02 3177.20 85.47 o -4 16 0 375.64 472.06 36.60 o -2 16 0 1515.98 1800.27 83.09 o 0 16 0 98247.06 99382.84 2317.42 o 2 16 0 679.21 623.01 105.82 o 4 16 0 848.31 877.98 28.91 o 6 16 0 4949.33 4951.75 235.15 o -5 17 0 94.37 166.87 23.47 o -3 17 0 9848.67 10004.06 359.00 o -1 17 0 3399.24 3490.01 103.47 o 1 17 0 2113.77 1758.14 53.64 o 3 17 0 5148.55 4624.11 169.70 o 5 17 0 48.75 90.07 26.55 o -4 18 0 3461.20 3542.86 88.51 o -2 18 0 10108.59 10768.05 307.27 o 0 18 0 82.72 190.31 20.71 o 2 18 0 8730.58 9096.23 261.58 o 4 18 0 6094.57 6170.10 273.17 o -1 19 0 510.95 506.56 30.80 o 1 19 0 276.86 254.73 22.70 o -3 -19 1 626.68 576.08 37.60 o -1 -19 1 692.96 570.41 29.53 o 1 -19 1 923.46 1108.34 34.94 o -4 -18 1 8857.66 8432.47 262.98 o -2 -18 1 4244.18 5103.12 142.27 o 0 -18 1 16293.72 18791.69 540.85 o 2 -18 1 17003.03 16534.79 440.13 o 4 -18 1 109.09 158.99 30.96 o -7 -17 1 549.08 481.27 55.91 o -5 -17 1 1096.06 1172.39 44.24 o -3 -17 1 9211.29 8914.10 192.29 o -1 -17 1 5406.56 5734.66 127.92 o 1 -17 1 177.92 207.57 18.75 o 3 -17 1 168.46 114.73 14.11 o 5 -17 1 240.42 289.86 19.94 o -8 -16 1 179.61 307.82 107.39 o -6 -16 1 910.08 854.87 36.28 o -4 -16 1 38254.58 33525.49 725.73 o -2 -16 1 1177.45 1342.69 47.81 o 0 -16 1 1878.30 1987.08 42.00 o 2 -16 1 712.23 550.93 21.16 o 4 -16 1 81662.25 85199.93 1552.34 o 6 -16 1 5162.95 5201.20 103.56 o -9 -15 1 737.13 612.53 31.84 o -7 -15 1 1566.67 1461.61 91.32 o -5 -15 1 1805.47 2056.31 50.83 o -3 -15 1 827.04 769.65 94.06 o -1 -15 1 964.13 881.70 78.78 o 1 -15 1 1221.01 1404.92 34.44 o 3 -15 1 6744.67 6568.52 125.41 o 5 -15 1 4267.82 4255.10 80.31 o 7 -15 1 1006.78 1007.14 61.92 o -8 -14 1 4173.32 3895.73 115.56 o -6 -14 1 6441.42 6519.53 159.48 o -4 -14 1 276.02 200.33 33.31 o -2 -14 1 61713.33 63966.79 1165.57 o 0 -14 1 4300.14 4111.12 113.66 o 2 -14 1 3396.81 3190.49 63.60 o 4 -14 1 22738.97 23019.87 498.13 o 6 -14 1 26265.46 27287.08 1250.22 o 8 -14 1 2644.79 2725.15 93.60 o -9 -13 1 2447.56 2264.53 100.72 o -7 -13 1 1683.14 1628.78 43.38 o -5 -13 1 4041.45 4232.60 94.46 o -3 -13 1 9256.69 8856.90 228.88 o -1 -13 1 7796.34 8209.15 196.74 o 1 -13 1 457.61 530.51 61.92 o 3 -13 1 2045.82 2002.21 40.16 o 5 -13 1 777.74 699.11 31.35 o 7 -13 1 720.79 774.51 32.92 o 9 -13 1 5721.36 5521.32 131.44 o -10 -12 1 41113.52 38875.68 711.92 o -8 -12 1 24694.16 24163.59 540.37 o -6 -12 1 6839.50 7642.86 270.82 o -4 -12 1 22990.51 21998.47 391.82 o -2 -12 1 21007.37 21942.73 387.88 o 0 -12 1 32192.79 32962.02 608.02 o 2 -12 1 29738.82 29387.85 611.00 o 4 -12 1 21463.09 21572.97 349.32 o 6 -12 1 3347.25 3473.82 62.33 o 8 -12 1 2303.54 2055.26 49.16 o 10 -12 1 56062.55 53707.53 1481.06 o -11 -11 1 777.52 733.01 31.47 o -9 -11 1 6238.90 5531.70 120.03 o -7 -11 1 4365.57 4725.91 104.16 o -5 -11 1 1110.16 1104.29 32.14 o -3 -11 1 433.22 409.06 31.75 o -1 -11 1 9285.58 9039.82 391.92 o 1 -11 1 8441.46 8051.65 143.68 o 3 -11 1 496.62 510.50 30.18 o 5 -11 1 6012.25 6567.46 197.14 o 7 -11 1 2193.01 2408.77 46.33 o 9 -11 1 622.02 603.97 43.11 o 11 -11 1 768.70 650.43 61.53 o -12 -10 1 14483.04 13845.33 477.75 o -10 -10 1 7045.88 6651.84 129.16 o -8 -10 1 2408.34 2266.35 59.68 o -6 -10 1 60321.04 63752.53 1320.64 o -4 -10 1 10649.41 10621.59 380.55 o -2 -10 1 8641.60 8507.71 257.10 o 0 -10 1 14452.49 15867.80 327.65 o 2 -10 1 100687.49 99026.19 1576.81 o 4 -10 1 5356.44 5357.14 89.39 o 6 -10 1 12335.63 13027.78 214.13 o 8 -10 1 17061.14 16768.56 332.81 o 10 -10 1 1973.94 1918.11 62.60 o -11 -9 1 3586.22 3275.37 81.19 o -9 -9 1 620.97 569.39 33.71 o -7 -9 1 6953.33 6913.02 152.23 o -5 -9 1 1181.73 1051.36 28.06 o -3 -9 1 11130.06 10020.02 212.42 o -1 -9 1 24815.38 24243.05 365.26 o 1 -9 1 2129.89 1973.54 64.67 o 3 -9 1 823.44 802.68 70.94 o 5 -9 1 1080.26 1041.65 38.80 o 7 -9 1 5276.14 5556.10 101.92 o 9 -9 1 3050.96 2760.38 76.89 o 11 -9 1 4648.14 4773.85 130.01 o -12 -8 1 46624.82 45303.53 1419.54 o -10 -8 1 11112.41 10421.72 210.48 o -8 -8 1 1085.19 1126.94 39.44 o -6 -8 1 4470.10 4868.19 105.43 o -4 -8 1 296043.44 295726.28 9703.16 o -2 -8 1 1143.27 1126.53 19.62 o 0 -8 1 6172.14 6891.01 107.51 o 2 -8 1 9709.85 9640.42 304.91 o 4 -8 1 192049.16 193252.08 3065.11 o 6 -8 1 17789.20 18008.27 632.56 o 8 -8 1 998.38 1206.68 94.45 o 10 -8 1 13552.22 14113.63 352.00 o 12 -8 1 7131.45 7566.81 232.53 o -13 -7 1 322.27 275.94 23.92 o -11 -7 1 1846.63 1735.83 48.99 o -9 -7 1 832.77 801.20 21.83 o -7 -7 1 668.01 789.09 21.83 o -5 -7 1 5109.84 4340.18 95.86 o -3 -7 1 2920.26 2141.32 179.11 o -1 -7 1 6377.51 4936.28 226.92 o 1 -7 1 784.68 622.59 46.64 o 3 -7 1 1755.41 1444.39 90.14 o 5 -7 1 4638.95 4559.51 222.22 o 7 -7 1 461.12 461.80 18.07 o 9 -7 1 855.27 732.05 29.34 o 11 -7 1 1983.83 2028.13 108.95 o -12 -6 1 35063.63 33460.31 1173.41 o -10 -6 1 21281.57 20520.22 358.77 o -8 -6 1 15115.34 15275.03 263.98 o -6 -6 1 45341.92 47208.80 1278.83 o -4 -6 1 9914.25 11276.49 183.34 o -2 -6 1 60285.23 59595.91 921.89 o 0 -6 1 991.42 676.86 14.69 o 2 -6 1 74168.29 75791.95 1896.50 o 4 -6 1 62722.23 65617.59 921.94 o 6 -6 1 46622.09 48139.69 928.46 o 8 -6 1 7899.26 7921.12 157.00 o 10 -6 1 163.49 214.03 22.58 o 12 -6 1 10903.22 11869.86 433.86 o -13 -5 1 2133.74 2083.55 58.00 o -11 -5 1 470.64 481.96 22.43 o -9 -5 1 4847.86 4616.93 93.28 o -7 -5 1 2943.33 2796.93 55.29 o -5 -5 1 9996.13 8974.03 259.45 o -3 -5 1 30472.11 25389.85 395.14 o -1 -5 1 1123.91 716.23 25.08 o 1 -5 1 1067.83 974.10 85.44 o 3 -5 1 7387.04 6358.60 178.32 o 5 -5 1 1990.83 1880.07 55.26 o 7 -5 1 362.11 317.83 13.27 o 9 -5 1 5220.83 5081.15 115.65 o 11 -5 1 4477.35 4500.12 389.96 o 13 -5 1 5591.20 5429.22 300.21 o -12 -4 1 10918.60 10504.42 259.84 o -10 -4 1 49065.94 48861.25 1447.36 o -8 -4 1 84997.16 87184.23 1432.57 o -6 -4 1 2541.41 2850.88 50.85 o -4 -4 1 175101.98 190691.95 3071.46 o -2 -4 1 33319.74 33684.46 591.80 o 0 -4 1 154558.64 164856.47 2718.16 o 2 -4 1 133923.91 128479.56 1775.90 o 4 -4 1 27627.80 25469.15 366.21 o 6 -4 1 21851.05 23206.98 578.87 o 8 -4 1 12764.34 13096.54 317.85 o 10 -4 1 176945.83 186940.42 7468.82 o 12 -4 1 8467.84 8668.99 239.46 o -13 -3 1 300.73 265.03 28.22 o -11 -3 1 2080.95 2002.76 51.17 o -9 -3 1 351.11 392.93 14.92 o -7 -3 1 92.22 135.49 9.59 o -5 -3 1 1153.17 990.25 44.68 o -3 -3 1 1728.99 1037.84 24.94 o 1 -3 1 1604.74 1046.98 60.75 o 3 -3 1 488.25 329.17 28.61 o 5 -3 1 1962.92 1960.13 31.89 o 7 -3 1 2736.60 2625.89 78.38 o 9 -3 1 24.74 40.23 8.54 o 11 -3 1 906.48 1032.84 66.63 o 13 -3 1 253.54 265.78 30.32 o -14 -2 1 739.52 722.31 33.31 o -12 -2 1 30701.34 29214.39 774.04 o -10 -2 1 16620.28 16294.47 316.19 o -8 -2 1 5072.08 5184.15 99.91 o -6 -2 1 97843.98 105025.52 1658.75 o -4 -2 1 741.77 864.80 15.21 o -2 -2 1 16610.38 15864.52 258.27 o 0 -2 1 4679.08 5727.72 88.83 o 2 -2 1 206813.94 220168.17 3145.74 o 4 -2 1 54305.06 55799.68 2442.45 o 6 -2 1 38582.58 38795.21 763.46 o 8 -2 1 38111.16 38734.13 651.29 o 10 -2 1 69.39 78.72 23.52 o 12 -2 1 12196.85 12368.88 381.34 o -13 -1 1 470.14 473.04 23.70 o -11 -1 1 688.53 679.25 48.99 o -9 -1 1 1027.75 1028.97 26.21 o -7 -1 1 1841.82 1726.39 135.21 o -5 -1 1 6323.21 5727.57 1056.22 o -3 -1 1 6245.73 4387.45 174.01 o -1 -1 1 227.47 76.82 3.14 o 1 -1 1 33.32 30.57 4.70 o 3 -1 1 1807.86 1392.27 106.60 o 5 -1 1 1240.89 1175.71 19.46 o 7 -1 1 2129.82 2222.17 42.46 o 9 -1 1 243.67 265.44 16.07 o 11 -1 1 697.28 722.72 25.71 o 13 -1 1 1380.72 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93.28 o -6 2 1 98657.62 104741.60 1886.54 o -4 2 1 366.62 437.60 45.46 o -2 2 1 16222.60 14446.93 266.11 o 0 2 1 3282.74 4210.80 100.72 o 2 2 1 201838.52 216768.61 7693.39 o 4 2 1 58155.78 60273.71 1005.67 o 6 2 1 37608.48 37936.38 1441.09 o 8 2 1 40763.31 41138.43 740.64 o 10 2 1 42.04 63.79 31.35 o 12 2 1 13196.87 12917.75 257.28 o -13 3 1 455.31 440.02 36.45 o -11 3 1 925.04 937.13 60.36 o -9 3 1 282.46 290.53 11.45 o -7 3 1 118.51 118.18 9.48 o -5 3 1 1259.65 1029.08 128.94 o -3 3 1 3032.20 1939.82 32.72 o -1 3 1 4223.47 2383.12 514.98 o 1 3 1 775.06 562.51 23.91 o 3 3 1 382.10 274.89 7.47 o 5 3 1 1297.57 1309.30 103.07 o 7 3 1 1359.58 1330.40 33.03 o 9 3 1 19.84 25.96 8.54 o 11 3 1 1582.77 1557.54 41.53 o 13 3 1 454.81 463.56 39.98 o -12 4 1 11999.79 12189.25 310.59 o -10 4 1 46340.40 34544.96 14366.22 o -8 4 1 86832.77 85695.41 3772.23 o -6 4 1 3986.06 4077.43 79.17 o -4 4 1 174678.20 184411.23 2591.56 o -2 4 1 32923.50 31965.91 496.56 o 0 4 1 150532.03 159128.30 4425.56 o 2 4 1 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