# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title 'atb in R3 146' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1004.05 _exptl_crystal_F_000 3534.00 _reflns_d_resolution_high 0.8382 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' _cell_length_a 20.3249 _cell_length_b 20.3249 _cell_length_c 22.3186 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 -1 1 -26 959.32 808.09 198.62 o -3 2 -26 4149.98 4367.10 828.19 o 0 2 -26 3483.43 3983.66 786.80 o -5 3 -26 10188.08 9973.01 1292.81 o -2 3 -26 7951.12 6858.54 1089.90 o 1 3 -26 6972.13 6699.81 1048.03 o -4 4 -26 8295.76 8391.02 1199.03 o -1 4 -26 14824.51 15375.45 1618.78 o -3 5 -26 6428.74 6907.54 1081.98 o 0 1 -25 1535.06 1908.97 554.09 o -2 2 -25 4493.88 4132.65 802.64 o 1 2 -25 8871.26 10432.00 1281.63 o -4 3 -25 2318.31 2454.84 575.30 o -1 3 -25 10459.74 11713.43 1372.80 o 2 3 -25 8289.35 9270.91 1213.20 o -6 4 -25 6596.16 8205.35 1396.81 o -3 4 -25 3752.19 4069.05 761.28 o 0 4 -25 9709.09 11324.98 1339.38 o 3 4 -25 7859.82 7573.00 1342.38 o -8 5 -25 5594.16 6411.19 1350.50 o -5 5 -25 6180.99 8538.59 1415.87 o -2 5 -25 7672.61 7768.39 1130.21 o 1 5 -25 6411.57 7595.23 1110.02 o -7 6 -25 8390.48 10634.18 1608.09 o -4 6 -25 4109.84 4455.07 1050.39 o -1 6 -25 2369.60 1819.62 533.82 o 2 6 -25 3708.31 4184.33 934.26 o -6 7 -25 1517.83 2447.21 811.73 o -3 7 -25 7990.86 8860.51 1518.25 o 0 7 -25 763.82 567.98 146.72 o -5 8 -25 4057.45 5726.45 1198.11 o -2 8 -25 2943.04 3926.18 1014.77 o 0 0 -24 12299.25 12644.07 2396.15 o 1 1 -24 5283.13 4961.42 847.52 o -1 2 -24 9341.25 8720.25 1165.06 o 2 2 -24 1372.08 1882.87 531.43 o -3 3 -24 3589.21 4043.60 812.86 o 0 3 -24 9882.25 10508.32 1266.11 o 3 3 -24 3090.11 4218.70 805.95 o -5 4 -24 3903.07 4473.34 826.17 o -2 4 -24 10590.70 10995.12 1303.17 o 1 4 -24 9747.05 10836.51 1320.45 o 4 4 -24 11465.66 11360.03 1630.42 o -7 5 -24 13541.98 12505.99 1727.46 o -4 5 -24 6458.11 5341.51 878.72 o -1 5 -24 21577.89 21715.83 1847.41 o 2 5 -24 10717.66 9196.27 1466.99 o 5 5 -24 4340.07 4569.01 1072.76 o -9 6 -24 11553.43 11805.20 1668.87 o -6 6 -24 9626.55 8942.69 1459.05 o -3 6 -24 12910.48 13123.67 1434.30 o 0 6 -24 6396.86 6283.33 950.04 o 3 6 -24 6467.69 5569.45 1100.00 o -8 7 -24 10842.91 13701.99 1825.59 o -5 7 -24 12763.38 13244.12 1763.44 o -2 7 -24 3772.57 4698.24 1035.36 o 1 7 -24 7219.66 6329.37 1172.45 o -7 8 -24 7636.37 6518.88 1231.56 o -4 8 -24 4758.75 3949.78 1002.50 o -1 8 -24 2798.35 2807.90 811.47 o -9 9 -24 3855.88 3287.84 878.05 o -6 9 -24 6803.33 6732.97 1269.01 o -3 9 -24 1511.26 1944.46 622.53 o 0 9 -24 8160.40 7813.75 2051.19 o -5 10 -24 7470.06 6991.91 1351.18 o -1 1 -23 6511.47 7187.80 1015.45 o -3 2 -23 2115.56 2346.34 565.00 o 0 2 -23 7137.34 7537.64 1041.12 o -5 3 -23 3582.15 2764.61 668.08 o -2 3 -23 8274.59 8680.82 1101.41 o 1 3 -23 5103.59 5970.45 896.05 o -7 4 -23 8000.98 9126.55 1447.75 o -4 4 -23 4647.34 4987.51 822.38 o -1 4 -23 7910.77 8031.55 1053.30 o 2 4 -23 14112.15 15345.36 1525.28 o -9 5 -23 5684.97 5568.34 1084.44 o -6 5 -23 9116.05 9743.18 1447.98 o -3 5 -23 15167.36 15177.42 1482.84 o 0 5 -23 2382.06 2328.22 555.43 o 3 5 -23 10506.10 11017.41 1556.90 o -11 6 -23 6770.56 6821.21 1217.69 o -8 6 -23 6344.68 6145.72 1269.93 o -5 6 -23 9252.42 8408.37 1366.31 o -2 6 -23 6915.07 8271.23 1090.37 o 1 6 -23 5002.01 4607.87 817.20 o 4 6 -23 5666.68 7127.35 1256.04 o -10 7 -23 3230.20 2891.11 832.41 o -7 7 -23 2000.51 1981.62 556.08 o -4 7 -23 8631.96 9209.13 1449.14 o -1 7 -23 4176.30 5062.67 871.54 o 2 7 -23 4093.42 3614.21 855.97 o 5 7 -23 1142.72 1722.01 963.32 o -12 8 -23 5146.45 5219.81 1691.23 o -9 8 -23 6771.70 7336.00 1266.16 o -6 8 -23 4143.30 3799.17 886.74 o -3 8 -23 3628.64 4357.69 983.48 o 0 8 -23 6054.23 7964.76 2025.09 o 3 8 -23 1911.22 1953.41 762.07 o -11 9 -23 4957.84 5404.38 1123.54 o -8 9 -23 3481.59 3056.66 804.98 o -5 9 -23 6689.25 7824.44 1381.07 o -2 9 -23 7638.29 8257.25 1434.22 o 1 9 -23 3091.56 2524.00 794.96 o -10 10 -23 2126.64 2810.77 797.98 o -7 10 -23 8268.23 7649.57 1499.64 o -4 10 -23 2049.82 2047.91 685.31 o -1 10 -23 5478.47 7888.61 2078.84 o -9 11 -23 5553.00 6003.50 1185.73 o -6 11 -23 4857.48 4804.71 1061.99 o -3 11 -23 2414.79 2433.78 741.06 o -8 12 -23 4425.46 5372.30 1364.41 o -5 12 -23 65.49 -55.89 442.44 o 0 1 -22 14291.42 14121.83 1355.25 o -2 2 -22 11338.58 11742.86 1259.91 o 1 2 -22 10365.14 10091.92 1169.43 o -4 3 -22 5271.13 4983.73 806.39 o -1 3 -22 7537.36 7687.56 1000.14 o 2 3 -22 7963.32 8147.36 1055.90 o -6 4 -22 5702.34 5578.47 1044.56 o -3 4 -22 4082.10 4695.90 981.62 o 0 4 -22 10688.09 10563.46 1199.52 o 3 4 -22 9784.81 10153.78 1423.14 o -8 5 -22 8495.01 7852.20 1288.11 o -5 5 -22 15420.21 15389.89 1796.36 o -2 5 -22 9087.82 8200.56 1066.27 o 1 5 -22 27816.66 27874.08 1980.55 o 4 5 -22 8681.93 7259.83 1230.47 o -10 6 -22 3792.77 4104.35 934.16 o -7 6 -22 11629.57 10361.63 1470.41 o -4 6 -22 18380.15 18942.38 2014.21 o -1 6 -22 17748.41 16638.92 1524.58 o 2 6 -22 22392.41 21056.03 2090.30 o 5 6 -22 1644.83 2328.06 707.80 o -12 7 -22 7725.30 7421.69 1944.24 o -9 7 -22 2731.72 2001.62 701.32 o -6 7 -22 13220.78 13162.94 1666.71 o -3 7 -22 9779.34 10414.65 1523.19 o 0 7 -22 16398.68 17404.25 1581.75 o 3 7 -22 1267.28 814.26 363.35 o 6 7 -22 8568.60 5926.43 1810.50 o -11 8 -22 7711.71 6623.20 1192.65 o -8 8 -22 4159.27 4358.05 936.43 o -5 8 -22 20931.80 20990.54 2162.02 o -2 8 -22 9820.01 9237.40 1437.01 o 1 8 -22 5843.38 5652.39 1579.89 o 4 8 -22 3168.83 2865.25 993.46 o -13 9 -22 10084.50 11662.34 2447.51 o -10 9 -22 6405.70 7213.24 1241.62 o -7 9 -22 6628.33 7341.00 1272.62 o -4 9 -22 7494.74 7052.70 1405.11 o -1 9 -22 4005.78 4533.61 1078.73 o 2 9 -22 4501.23 4286.19 1504.88 o -12 10 -22 11053.37 12004.36 1622.02 o -9 10 -22 4270.45 4394.24 978.94 o -6 10 -22 4056.53 5119.41 1004.93 o -3 10 -22 4317.37 4724.09 1033.20 o 0 10 -22 6954.77 6746.26 1937.55 o 3 10 -22 3407.77 4172.19 1460.60 o -11 11 -22 7373.32 6811.81 1499.38 o -8 11 -22 2840.86 2254.69 753.60 o -5 11 -22 10143.99 11268.55 2152.38 o -2 11 -22 9652.66 9149.32 2178.41 o 1 11 -22 1468.72 1461.44 987.44 o -10 12 -22 4234.59 4284.15 975.22 o -7 12 -22 3030.25 3288.09 851.73 o -4 12 -22 8382.99 8752.11 1455.02 o -1 12 -22 2689.82 2496.93 1179.39 o -9 13 -22 4930.31 5110.75 1627.98 o -6 13 -22 4723.74 4652.57 1051.84 o -3 13 -22 6324.10 7977.22 2116.91 o 0 0 -21 17924.87 17694.94 2607.22 o 1 1 -21 6865.81 6910.60 896.05 o -1 2 -21 6732.12 7417.62 977.58 o 2 2 -21 4671.15 4918.78 779.42 o -3 3 -21 5059.32 6036.28 1189.26 o 0 3 -21 4711.78 4417.94 769.42 o 3 3 -21 7732.53 8557.07 1060.71 o -5 4 -21 3462.53 3029.49 613.98 o -2 4 -21 5696.53 6910.62 955.44 o 1 4 -21 8755.76 9228.71 1065.58 o 4 4 -21 10739.99 10759.93 1445.91 o -7 5 -21 2272.44 3127.06 713.96 o -4 5 -21 4927.70 6165.72 885.71 o -1 5 -21 9121.69 9401.59 1121.37 o 2 5 -21 10487.20 10521.48 1194.25 o 5 5 -21 8488.67 8515.74 1323.03 o -9 6 -21 3986.26 4279.41 915.93 o -6 6 -21 5926.98 6822.75 1072.16 o -3 6 -21 12259.04 13931.70 1338.79 o 0 6 -21 10436.22 11158.10 1205.84 o 3 6 -21 5361.53 4996.13 1005.43 o 6 6 -21 6755.99 8332.46 1335.07 o -11 7 -21 6453.33 6453.89 1118.97 o -8 7 -21 3382.65 4286.40 898.68 o -5 7 -21 14733.43 15466.07 1771.24 o -2 7 -21 12338.59 12815.28 1629.98 o 1 7 -21 7429.20 6558.70 1130.15 o 4 7 -21 2742.32 3220.83 756.32 o 7 7 -21 4889.14 4631.60 1415.45 o -13 8 -21 4265.21 3759.10 1359.01 o -10 8 -21 2093.08 2813.52 774.63 o -7 8 -21 9041.78 9494.44 1373.07 o -4 8 -21 328.88 20.34 193.86 o -1 8 -21 14407.50 15331.83 1845.87 o 2 8 -21 2730.26 1725.75 995.36 o 5 8 -21 1746.39 1309.26 851.62 o -12 9 -21 4357.97 5764.37 1045.19 o -9 9 -21 2733.94 3090.78 793.19 o -6 9 -21 5682.97 6778.56 1216.34 o -3 9 -21 5202.80 4741.33 1022.32 o 0 9 -21 1552.94 3173.39 1286.98 o 3 9 -21 465.92 153.32 464.29 o -14 10 -21 1669.36 1933.37 1074.65 o -11 10 -21 5787.32 6331.38 1138.58 o -8 10 -21 7534.62 7711.40 1293.55 o -5 10 -21 1272.90 2597.08 753.99 o -2 10 -21 6749.43 6532.09 1178.52 o 1 10 -21 1160.20 1535.71 915.27 o 4 10 -21 3012.85 2316.69 1081.21 o -13 11 -21 3060.96 1549.70 902.15 o -10 11 -21 4577.09 4548.91 963.92 o -7 11 -21 6090.63 6262.62 1202.11 o -4 11 -21 3920.46 4787.42 1005.00 o -1 11 -21 3421.24 3098.67 1230.63 o 2 11 -21 5042.39 3356.84 1215.07 o -12 12 -21 4455.35 3585.26 1053.80 o -9 12 -21 5321.67 4204.56 949.93 o -6 12 -21 4022.41 3988.92 939.20 o -3 12 -21 3588.86 2146.10 838.43 o 0 12 -21 4742.03 5009.91 1665.67 o -11 13 -21 2195.90 3021.51 668.02 o -8 13 -21 3526.80 2585.79 779.50 o -5 13 -21 3379.75 2766.76 808.08 o -2 13 -21 1807.70 2495.16 1214.16 o -10 14 -21 3266.17 3348.32 681.71 o -7 14 -21 1977.83 1433.61 562.16 o -4 14 -21 3977.42 4141.51 1474.82 o -1 1 -20 18339.24 17504.04 1447.95 o -3 2 -20 20410.89 21308.32 1621.23 o 0 2 -20 30806.55 29090.33 1886.72 o -5 3 -20 14299.96 14002.51 1456.24 o -2 3 -20 12555.62 12579.50 1225.94 o 1 3 -20 12821.04 12822.43 1267.59 o -7 4 -20 3415.42 2999.21 897.73 o -4 4 -20 13976.26 14083.83 1325.69 o -1 4 -20 7524.59 7335.61 957.10 o 2 4 -20 9693.79 9493.51 1131.98 o -9 5 -20 6430.22 5894.29 1049.76 o -6 5 -20 14867.53 14510.36 1641.08 o -3 5 -20 12717.02 12784.64 1270.53 o 0 5 -20 5318.27 4858.19 787.20 o 3 5 -20 14909.34 15662.97 1696.44 o -11 6 -20 13598.64 14111.86 1633.90 o -8 6 -20 2123.10 2854.65 700.11 o -5 6 -20 25845.68 25692.40 2201.54 o -2 6 -20 10319.33 10862.63 1173.38 o 1 6 -20 23462.77 22080.10 1688.96 o 4 6 -20 10058.37 10383.13 1403.55 o -13 7 -20 11951.32 12089.62 2429.35 o -10 7 -20 5847.01 6881.11 1138.25 o -7 7 -20 6810.80 6813.04 820.65 o -4 7 -20 20652.62 21713.69 2059.63 o -1 7 -20 30953.47 30019.57 1967.86 o 2 7 -20 7967.96 9104.26 1573.23 o 5 7 -20 7718.35 6658.56 1108.20 o -15 8 -20 5231.04 4631.37 1483.31 o -12 8 -20 16131.51 14943.40 1675.84 o -9 8 -20 2702.71 3111.20 541.51 o -6 8 -20 13109.76 13944.00 1211.63 o -3 8 -20 27174.73 28582.85 1724.80 o 0 8 -20 13361.91 14482.52 2132.88 o 3 8 -20 8128.66 8011.87 1230.76 o 6 8 -20 6118.48 7036.44 1880.95 o -14 9 -20 7216.19 5231.21 1604.84 o -11 9 -20 14573.68 13107.68 1591.64 o -8 9 -20 11021.72 11796.01 1162.39 o -5 9 -20 20399.92 20316.13 1482.51 o -2 9 -20 24323.38 24514.32 1667.15 o 1 9 -20 4403.94 3265.37 1146.61 o 4 9 -20 10131.45 10215.10 2227.28 o -13 10 -20 11353.54 8849.07 2040.64 o -10 10 -20 13323.35 12940.64 1229.17 o -7 10 -20 6887.13 7665.10 925.82 o -4 10 -20 10068.47 11384.52 1139.58 o -1 10 -20 9330.61 7886.96 1128.26 o 2 10 -20 9333.15 9319.69 2203.24 o 5 10 -20 3051.85 2936.20 1275.22 o -15 11 -20 2398.14 2144.75 628.73 o -12 11 -20 15556.39 15716.37 1398.36 o -9 11 -20 9273.89 9601.02 1067.97 o -6 11 -20 5133.64 5280.70 782.51 o -3 11 -20 4884.54 5899.77 846.18 o 0 11 -20 5606.69 5522.08 972.56 o -14 12 -20 4095.72 3800.02 922.41 o -11 12 -20 4474.73 3896.47 668.43 o -8 12 -20 3209.14 3606.60 657.22 o -5 12 -20 4355.27 5060.49 779.31 o -2 12 -20 9877.47 11049.74 1883.45 o -13 13 -20 2697.89 3210.59 626.01 o -10 13 -20 4364.26 3784.07 682.44 o -7 13 -20 7532.58 9112.75 1084.10 o -4 13 -20 6130.87 6636.55 1473.88 o -1 13 -20 3377.73 4409.29 1281.75 o -12 14 -20 4253.77 4375.31 730.58 o -9 14 -20 9310.59 10368.14 1190.51 o -6 14 -20 4790.23 5395.20 992.98 o -3 14 -20 2955.22 2765.58 883.91 o -11 15 -20 11533.32 12508.09 1323.30 o -8 15 -20 6145.67 6748.40 987.56 o -5 15 -20 3636.60 4086.09 1265.39 o 0 1 -19 6580.92 7123.72 897.98 o -2 2 -19 13245.59 13960.46 1267.68 o 1 2 -19 6092.66 6140.66 840.89 o -4 3 -19 20889.12 20523.91 1108.52 o -1 3 -19 13251.20 13102.42 1217.70 o 2 3 -19 2763.75 2483.40 496.49 o -6 4 -19 8199.49 7929.53 825.66 o -3 4 -19 11736.19 11688.99 853.77 o 0 4 -19 9637.51 9547.25 1058.81 o 3 4 -19 6582.20 7044.07 1137.12 o -8 5 -19 8815.96 9565.55 1288.66 o -5 5 -19 5286.58 6046.33 642.86 o -2 5 -19 4382.33 4836.27 567.49 o 1 5 -19 3917.04 3687.04 493.80 o 4 5 -19 3597.65 3688.69 804.36 o -10 6 -19 6843.84 6541.97 1087.60 o -7 6 -19 6457.77 6803.61 776.17 o -4 6 -19 365.55 224.15 158.55 o -1 6 -19 11372.52 13956.79 984.60 o 2 6 -19 6073.87 6548.29 792.47 o 5 6 -19 1255.61 1959.93 572.07 o -12 7 -19 12592.60 12688.07 1512.29 o -9 7 -19 1685.47 1846.27 558.88 o -6 7 -19 19311.64 19405.25 1368.86 o -3 7 -19 4089.46 4306.26 623.01 o 0 7 -19 14802.75 15896.00 1084.88 o 3 7 -19 4055.95 4434.96 658.13 o 6 7 -19 7057.99 7082.51 1898.00 o -14 8 -19 7570.00 8609.88 1419.27 o -11 8 -19 9715.70 10712.30 1387.32 o -8 8 -19 3554.61 3139.72 564.01 o -5 8 -19 4605.94 4526.68 638.91 o -2 8 -19 13240.51 14411.54 1235.28 o 1 8 -19 6525.60 6798.07 811.03 o 4 8 -19 4735.26 3987.33 658.89 o 7 8 -19 1949.09 1595.84 582.85 o -16 9 -19 1302.97 1831.38 661.57 o -13 9 -19 1478.72 1375.02 758.77 o -10 9 -19 2079.54 1963.13 440.65 o -7 9 -19 12507.50 14632.01 1235.47 o -4 9 -19 4307.87 5640.39 753.21 o -1 9 -19 2024.97 2363.92 530.08 o 2 9 -19 7842.14 9156.16 1243.81 o 5 9 -19 3717.75 4159.59 907.71 o -15 10 -19 2902.93 3328.84 855.65 o -12 10 -19 2558.21 3053.17 603.11 o -9 10 -19 10149.09 11058.13 1109.72 o -6 10 -19 3404.22 2866.13 529.94 o -3 10 -19 9698.49 10394.07 1077.87 o 0 10 -19 3205.74 4603.78 855.44 o 3 10 -19 1122.25 1742.01 757.13 o 6 10 -19 498.10 1389.98 717.51 o -14 11 -19 1644.27 1438.67 518.55 o -11 11 -19 2482.89 3192.53 627.72 o -8 11 -19 6722.87 7623.98 943.35 o -5 11 -19 8084.54 8808.40 1003.22 o -2 11 -19 3772.68 4192.26 1059.46 o 1 11 -19 3999.51 4946.66 1242.80 o 4 11 -19 1468.40 2200.05 961.65 o -16 12 -19 5369.11 5875.33 1198.98 o -13 12 -19 2307.32 2930.74 498.37 o -10 12 -19 2185.79 2666.46 539.43 o -7 12 -19 3863.56 3421.44 631.15 o -4 12 -19 6186.55 8078.96 1541.24 o -1 12 -19 2624.62 2814.58 940.30 o 2 12 -19 3742.22 3950.33 1152.24 o -15 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