# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' smt in P 21/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 397.85 _exptl_crystal_F_000 1260.00 _reflns_d_resolution_high 0.8397 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.4323 _cell_length_b 20.9567 _cell_length_c 14.7283 _cell_angle_alpha 90.000 _cell_angle_beta 98.899 _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 0 -4 78908.07 81436.98 2042.46 o 0 0 4 78908.07 79440.04 1991.88 o 0 0 6 79370.91 81410.15 2043.51 o 0 0 -6 79370.91 82903.38 2080.80 o 0 0 8 259.90 225.32 116.38 o 0 0 -8 259.90 149.72 102.43 o 0 0 -10 17925.48 19245.58 504.74 o 0 0 -12 7527.51 7998.23 256.71 o 0 0 -12 7527.51 7570.63 240.98 o 0 0 -12 7527.51 7802.53 244.04 o 0 0 -14 179.23 192.30 164.19 o 0 0 -14 179.23 144.63 176.76 o 0 0 -14 179.23 108.46 156.58 o 0 -1 -2 38579.13 39944.28 1001.58 o 0 1 -3 324.55 404.96 53.92 o 0 -1 -3 324.55 308.82 48.88 o 0 -1 3 324.55 764.43 67.45 o 0 -1 -3 324.55 481.29 57.74 o 0 1 -4 44218.87 45111.56 1135.07 o 0 -1 -4 44218.89 45108.53 1134.82 o 0 -1 -4 44218.89 44078.06 1108.89 o 0 -1 4 44218.87 44575.71 1122.27 o 0 1 -5 538.76 367.27 86.07 o 0 -1 -5 538.76 571.34 75.74 o 0 -1 5 538.76 494.96 65.59 o 0 -1 -6 307.53 215.01 88.12 o 0 1 -6 307.53 199.37 78.36 o 0 -1 6 307.53 444.25 83.15 o 0 -1 -7 8208.22 8234.67 231.06 o 0 -1 7 8208.27 8281.32 225.39 o 0 1 -7 8208.27 8467.19 233.12 o 0 -1 -7 8208.22 8825.08 242.90 o 0 -1 -8 27354.19 26833.41 685.55 o 0 -1 8 27354.17 27293.15 696.30 o 0 1 -8 27354.17 27655.93 707.25 o 0 -1 -9 6896.57 6316.46 192.92 o 0 1 -9 6896.56 7512.41 226.39 o 0 -1 9 6896.56 7004.09 207.22 o 0 1 -10 4136.50 4392.68 166.88 o 0 -1 -10 4136.51 4240.32 154.09 o 0 -1 10 4136.50 3970.26 153.15 o 0 -1 -10 4136.51 4464.18 158.87 o 0 -1 -10 4136.51 4319.42 154.65 o 0 -1 -11 13.12 -27.06 143.33 o 0 -1 -11 13.12 -30.05 129.61 o 0 1 -11 13.12 15.35 153.79 o 0 -1 -11 13.12 0.80 130.48 o 0 -1 -12 1358.64 1511.04 148.65 o 0 -1 -12 1358.64 1548.79 136.67 o 0 -1 -12 1358.64 1083.10 148.98 o 0 1 -12 1358.63 1618.43 137.68 o 0 -1 -13 2468.58 2657.89 145.67 o 0 1 -13 2468.59 2699.48 161.29 o 0 1 -13 2468.59 1890.58 165.22 o 0 -1 -13 2468.58 2400.14 158.31 o 0 -1 -13 2468.58 2421.25 149.84 o 0 -1 -14 5424.63 5017.95 189.68 o 0 1 -14 5424.62 4886.14 208.52 o 0 -1 -14 5424.63 5343.44 223.39 o 0 1 -14 5424.62 5004.56 199.04 o 0 1 -14 5424.62 5561.97 216.48 o 0 -1 -14 5424.63 5574.31 210.68 o 0 -2 -2 1206.28 1115.58 41.45 o 0 2 2 1206.28 1254.57 52.43 o 0 2 -2 1206.28 1098.42 49.75 o 0 2 -3 7040.50 7663.25 208.11 o 0 2 3 7040.50 7508.83 199.33 o 0 -2 3 7040.50 7782.50 213.29 o 0 -2 -3 7040.50 7311.20 194.91 o 0 -2 -3 7040.50 7654.30 205.58 o 0 -2 -4 1758.00 1825.38 73.08 o 0 -2 4 1758.00 1526.85 82.06 o 0 2 -4 1758.00 1626.37 79.46 o 0 -2 -4 1758.00 1762.24 81.73 o 0 -2 5 21964.34 21953.84 558.74 o 0 2 -5 21964.34 22058.57 560.59 o 0 -2 -5 21964.33 21767.63 554.00 o 0 -2 -5 21964.33 22524.99 573.79 o 0 -2 -5 21964.33 22146.86 561.62 o 0 -2 6 12073.74 11619.42 307.40 o 0 -2 -6 12073.72 11190.79 295.21 o 0 -2 -6 12073.72 11547.79 302.07 o 0 -2 -6 12073.72 11652.59 306.15 o 0 2 -6 12073.74 11664.29 306.68 o 0 -2 7 11886.73 12076.96 321.21 o 0 -2 -7 11886.68 13002.83 342.91 o 0 -2 -7 11886.68 12376.23 328.48 o 0 2 -7 11886.73 12774.79 336.67 o 0 -2 -7 11886.68 12192.98 321.48 o 0 -2 8 148.16 135.64 88.23 o 0 -2 -8 148.16 69.02 113.93 o 0 2 -8 148.16 80.46 98.63 o 0 -2 -8 148.16 98.81 89.44 o 0 2 -9 5713.60 6548.04 201.35 o 0 -2 -9 5713.58 6092.30 194.27 o 0 -2 9 5713.60 6064.04 185.86 o 0 -2 -9 5713.58 5949.19 179.25 o 0 -2 -10 729.51 811.50 106.62 o 0 2 -10 729.51 550.19 105.68 o 0 -2 10 729.51 410.00 142.49 o 0 -2 -10 729.51 666.73 120.47 o 0 -2 -10 729.51 451.94 126.48 o 0 -2 -11 10126.74 10128.80 287.01 o 0 -2 -11 10126.74 10852.16 308.44 o 0 -2 11 10126.76 10289.83 291.38 o 0 -2 -11 10126.74 10854.78 307.80 o 0 2 -11 10126.76 11154.25 313.96 o 0 -2 -12 859.89 916.72 115.94 o 0 2 -12 859.89 913.05 147.10 o 0 -2 -12 859.89 1154.88 136.85 o 0 -2 12 859.89 451.10 157.12 o 0 -2 -12 859.89 474.75 147.17 o 0 -2 -13 1905.52 1714.89 132.51 o 0 2 -13 1905.51 2137.54 160.62 o 0 -2 -13 1905.52 1648.43 133.94 o 0 -2 -13 1905.52 2082.89 156.40 o 0 -2 -14 88.34 112.98 177.18 o 0 -2 -14 88.34 -55.81 164.86 o 0 2 -14 88.34 -64.69 178.72 o 0 -2 -14 88.34 -22.83 159.93 o 0 3 -2 639.98 580.71 53.09 o 0 3 2 639.98 583.41 46.68 o 0 -3 -2 639.98 538.13 38.06 o 0 -3 -2 639.98 599.11 53.67 o 0 -3 2 639.98 724.38 62.12 o 0 3 -3 4193.86 4573.86 148.37 o 0 -3 -3 4193.87 4561.76 142.05 o 0 -3 3 4193.86 4434.92 138.26 o 0 3 3 4193.87 4122.78 126.00 o 0 -3 -3 4193.87 3979.59 116.52 o 0 -3 -4 625.97 664.01 64.35 o 0 -3 -4 625.97 658.54 60.22 o 0 -3 4 625.97 529.90 100.78 o 0 3 -4 625.97 526.06 77.74 o 0 3 4 625.97 551.74 59.59 o 0 -3 -5 900.37 688.60 56.50 o 0 -3 -5 900.37 764.61 70.11 o 0 3 -5 900.36 773.40 78.42 o 0 -3 5 900.36 695.90 71.30 o 0 3 -6 111.83 99.49 79.48 o 0 -3 6 111.83 50.64 82.90 o 0 -3 -6 111.83 36.82 75.51 o 0 -3 -6 111.83 33.77 86.87 o 0 -3 -6 111.83 61.52 78.28 o 0 -3 -7 14837.78 14538.59 378.96 o 0 -3 7 14837.79 14560.96 379.73 o 0 3 -7 14837.79 14958.76 390.32 o 0 -3 -7 14837.78 14856.85 384.63 o 0 -3 -7 14837.78 15357.53 401.84 o 0 3 -8 3583.89 3548.12 130.02 o 0 -3 -8 3583.88 3260.27 122.73 o 0 -3 8 3583.89 3334.18 131.47 o 0 -3 -8 3583.88 3458.77 119.17 o 0 -3 -9 12615.65 12535.94 336.70 o 0 -3 -9 12615.65 12045.44 321.30 o 0 3 -9 12615.64 13275.61 360.14 o 0 -3 9 12615.64 12478.76 340.99 o 0 -3 10 201.84 92.54 132.78 o 0 -3 -10 201.84 106.50 117.06 o 0 -3 -10 201.84 162.85 113.15 o 0 -3 -10 201.84 145.98 144.60 o 0 3 -10 201.84 129.67 117.34 o 0 -3 -11 42.43 -16.91 141.43 o 0 -3 -11 42.43 96.84 117.24 o 0 3 -11 42.43 105.38 151.43 o 0 -3 11 42.43 156.25 146.89 o 0 -3 -11 42.43 88.43 132.01 o 0 3 -12 53.47 57.30 142.69 o 0 -3 -12 53.47 0.12 141.15 o 0 -3 -12 53.47 16.15 164.00 o 0 -3 12 53.47 16.01 131.53 o 0 -3 -12 53.47 25.44 158.72 o 0 -3 -13 6367.18 6848.80 225.88 o 0 -3 13 6367.18 5893.80 217.92 o 0 -3 -13 6367.18 6601.91 225.18 o 0 3 -13 6367.18 6888.35 241.69 o 0 -3 -13 6367.18 6508.21 219.15 o 0 3 -14 727.63 857.76 166.75 o 0 -3 -14 727.62 811.25 148.60 o 0 -3 -14 727.62 409.51 173.52 o 0 -3 -14 727.62 516.77 183.98 o 0 -3 -15 3710.62 3798.55 196.39 o 0 4 0 15478.56 15441.55 391.53 o 0 -4 1 908.57 860.26 60.22 o 0 4 1 908.57 968.84 51.61 o 0 4 -1 908.57 792.24 59.37 o 0 -4 -1 908.57 840.48 50.71 o 0 4 -2 24430.25 25198.70 638.78 o 0 4 2 24430.20 25059.22 633.01 o 0 -4 -2 24430.20 25665.11 647.26 o 0 -4 -2 24430.20 25516.13 644.80 o 0 -4 2 24430.25 26021.97 660.49 o 0 4 -3 157.40 84.51 78.05 o 0 -4 -3 157.40 81.50 80.29 o 0 -4 3 157.40 129.67 91.04 o 0 -4 -3 157.40 115.19 93.65 o 0 4 3 157.40 79.13 72.78 o 0 -4 -4 4426.08 4026.17 119.25 o 0 -4 -4 4426.08 3916.57 121.68 o 0 -4 4 4426.08 3844.03 123.03 o 0 4 4 4426.08 3924.23 113.33 o 0 4 -4 4426.08 3823.61 120.75 o 0 4 4 4426.08 3852.73 117.81 o 0 -4 -5 6186.47 5991.38 173.96 o 0 4 -5 6186.47 6000.73 170.31 o 0 -4 5 6186.47 5826.16 164.21 o 0 4 5 6186.47 5851.47 164.65 o 0 -4 -5 6186.47 6041.20 165.11 o 0 -4 -6 11840.14 11460.95 302.29 o 0 4 -6 11840.18 11073.95 294.16 o 0 -4 6 11840.18 11314.93 298.96 o 0 -4 -6 11840.14 11068.51 290.20 o 0 -4 -7 3023.57 2803.66 106.25 o 0 -4 -7 3023.57 2901.32 120.21 o 0 -4 7 3023.56 2942.62 112.81 o 0 -4 -7 3023.57 3089.86 122.93 o 0 4 -8 1089.03 1159.18 106.25 o 0 -4 -8 1089.03 951.05 89.12 o 0 -4 -8 1089.03 979.02 78.82 o 0 -4 8 1089.03 1283.38 104.04 o 0 -4 9 615.31 563.56 96.65 o 0 -4 -9 615.31 256.35 112.33 o 0 -4 -9 615.31 509.28 84.74 o 0 4 -9 615.31 556.76 101.99 o 0 -4 -10 6136.79 5915.29 190.35 o 0 -4 -10 6136.79 6213.48 195.98 o 0 -4 -10 6136.79 5666.52 178.65 o 0 4 -10 6136.79 6455.33 202.49 o 0 -4 10 6136.79 6188.08 197.05 o 0 -4 11 3967.21 3932.81 167.40 o 0 -4 -11 3967.23 3937.80 160.06 o 0 -4 -11 3967.23 4044.74 164.95 o 0 -4 -11 3967.23 3873.78 162.85 o 0 4 -11 3967.21 4229.72 172.33 o 0 -4 -12 4369.51 4603.00 174.57 o 0 4 -12 4369.52 4751.68 195.52 o 0 -4 -12 4369.51 4426.43 175.27 o 0 -4 12 4369.52 4673.57 189.65 o 0 -4 -12 4369.51 4526.84 186.61 o 0 -4 -13 574.15 320.93 184.97 o 0 4 -13 574.15 298.82 168.11 o 0 -4 -13 574.15 314.70 151.42 o 0 -4 -13 574.15 354.79 162.90 o 0 -4 13 574.15 350.43 161.52 o 0 -4 -14 91.53 21.88 168.65 o 0 4 -14 91.54 7.06 184.15 o 0 -4 -14 91.53 -31.45 178.07 o 0 -4 -15 862.24 1097.58 171.02 o 0 -5 1 10967.38 11527.15 300.82 o 0 5 -1 10967.38 11971.47 313.42 o 0 5 1 10967.35 12041.31 313.49 o 0 -5 -1 10967.35 12050.05 313.58 o 0 5 -2 158281.17 152983.53 3830.23 o 0 -5 2 158281.17 155736.72 3899.24 o 0 5 2 158281.20 155978.94 3904.90 o 0 -5 -2 158281.20 158269.72 3962.29 o 0 -5 3 6096.40 6301.75 180.66 o 0 -5 -3 6096.38 6315.29 169.44 o 0 5 3 6096.38 6306.63 171.50 o 0 -5 -3 6096.38 6369.79 179.25 o 0 5 3 6096.38 6385.75 170.00 o 0 5 -3 6096.40 6139.04 174.58 o 0 -5 4 3378.09 2831.25 101.79 o 0 -5 -4 3378.09 2958.61 103.68 o 0 5 4 3378.09 2934.86 92.81 o 0 -5 -4 3378.09 2995.19 92.07 o 0 5 4 3378.09 2937.93 98.65 o 0 5 -4 3378.09 2919.87 99.77 o 0 -5 5 109.02 156.27 81.68 o 0 5 5 109.02 81.51 56.30 o 0 5 5 109.02 101.69 75.42 o 0 -5 -5 109.02 90.36 60.05 o 0 -5 -5 109.02 171.43 95.70 o 0 -5 -6 7321.78 7498.03 211.16 o 0 -5 6 7321.77 7542.55 212.67 o 0 -5 -6 7321.78 7640.95 208.44 o 0 5 6 7321.78 7349.05 204.26 o 0 -5 -7 1.53 0.04 91.52 o 0 5 -7 1.53 -4.41 95.20 o 0 -5 -7 1.53 -14.06 71.23 o 0 -5 7 1.53 -14.06 96.60 o 0 -5 -8 22986.75 23181.53 593.75 o 0 -5 8 22986.79 23307.25 601.11 o 0 -5 -8 22986.75 22863.96 587.67 o 0 5 -8 22986.79 23641.74 609.99 o 0 -5 -9 217.36 145.39 138.92 o 0 5 -9 217.37 172.82 118.78 o 0 -5 -9 217.36 56.53 106.65 o 0 -5 -9 217.36 148.68 125.09 o 0 -5 9 217.37 108.33 111.41 o 0 -5 -10 4722.41 4966.19 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