# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_final _shelx_title ' REETi-Oxide in C2/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 285.99 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.7077 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 5.2900 _cell_length_b 14.5750 _cell_length_c 5.2340 _cell_angle_alpha 90.000 _cell_angle_beta 97.233 _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 2 0 0 49840.90 53098.70 435.54 o 4 0 0 29203.46 29578.51 298.32 o 6 0 0 13459.83 13202.97 220.70 o 1 1 0 1268.38 1822.47 59.23 o 3 1 0 5220.55 5245.48 81.31 o 5 1 0 4359.21 4518.62 91.51 o 7 1 0 1378.99 1434.22 94.20 o 0 2 0 2484.52 2011.66 95.64 o 2 2 0 652.56 686.06 48.43 o 4 2 0 9215.67 9373.59 163.87 o 6 2 0 808.88 859.40 82.75 o 1 3 0 20949.77 19479.66 249.95 o 3 3 0 13927.35 13995.08 107.42 o 5 3 0 3655.15 3560.93 82.13 o 7 3 0 1292.61 1369.35 120.63 o 0 4 0 5798.79 4993.01 87.38 o 2 4 0 20420.13 21521.82 199.67 o 4 4 0 6815.60 6947.72 106.98 o 6 4 0 7739.95 7349.02 134.97 o 1 5 0 13966.51 12029.16 123.88 o 3 5 0 17893.65 17962.95 122.77 o 5 5 0 3068.39 3174.20 77.12 o 7 5 0 1025.48 1208.06 103.71 o 0 6 0 19536.60 18278.15 251.96 o 2 6 0 26623.21 26544.33 334.00 o 4 6 0 7000.21 6946.60 122.16 o 6 6 0 3888.59 3992.16 156.48 o 1 7 0 31197.34 30908.40 170.20 o 3 7 0 15988.51 15239.04 126.13 o 5 7 0 14260.04 13803.74 143.86 o 0 8 0 14118.39 13865.59 159.56 o 2 8 0 3404.09 3196.98 135.55 o 4 8 0 1345.88 1290.89 57.02 o 6 8 0 490.34 506.86 134.58 o 1 9 0 3565.27 3211.31 58.12 o 3 9 0 963.28 1007.06 52.55 o 5 9 0 32.30 41.02 65.56 o 0 10 0 41.11 143.68 51.52 o 2 10 0 2503.22 2477.98 58.33 o 4 10 0 4659.99 4777.00 107.24 o 6 10 0 1134.26 1111.16 121.62 o 1 11 0 29436.93 27950.25 217.50 o 3 11 0 13210.24 12928.14 169.52 o 5 11 0 6794.09 6929.52 144.79 o 0 12 0 69.82 63.88 64.71 o 2 12 0 1253.34 1243.36 62.87 o 4 12 0 3456.35 3598.81 114.83 o 6 12 0 764.64 711.69 148.34 o 1 13 0 4588.16 4739.72 98.88 o 3 13 0 4545.61 4589.82 185.33 o 5 13 0 4577.67 4487.15 210.62 o 0 14 0 16101.16 16454.59 196.50 o 2 14 0 8048.84 8260.35 133.16 o 4 14 0 5677.61 5951.90 180.36 o 1 15 0 546.41 592.61 75.50 o 3 15 0 116.81 176.63 99.11 o 5 15 0 617.32 687.46 131.96 o 0 16 0 246.77 198.65 92.96 o 2 16 0 1094.25 1412.13 166.33 o 4 16 0 38.59 -116.46 120.01 o 1 17 0 3243.66 3406.21 94.11 o 3 17 0 3479.08 3351.18 252.70 o 0 18 0 3575.69 3622.11 165.10 o 2 18 0 6667.50 6588.68 152.71 o 1 19 0 844.20 970.91 96.92 o 0 20 0 3899.58 4251.47 207.40 o -6 0 1 7933.86 8130.32 189.51 o -4 0 1 18245.34 18520.19 197.12 o -2 0 1 6601.60 6258.44 106.68 o 0 0 1 10515.86 9478.85 76.83 o 2 0 1 28541.43 30017.31 716.78 o 4 0 1 6669.90 6487.19 198.16 o 6 0 1 4919.87 4983.84 208.93 o -7 1 1 2391.66 2259.44 118.58 o -5 1 1 2337.93 2367.66 69.02 o -3 1 1 7750.97 8783.20 79.95 o -1 1 1 26266.14 28707.02 189.09 o 1 1 1 28122.38 27934.39 182.19 o 3 1 1 7118.43 7080.90 80.91 o 5 1 1 4127.98 4134.70 93.29 o 7 1 1 1711.92 1603.53 99.62 o -6 2 1 810.90 841.52 73.91 o -4 2 1 2496.65 2459.85 56.44 o -2 2 1 16.72 150.06 22.15 o 0 2 1 213.11 154.05 16.42 o 2 2 1 920.35 983.32 30.69 o 4 2 1 291.52 320.93 43.99 o 6 2 1 236.57 342.04 81.17 o -7 3 1 10934.73 10611.65 214.73 o -5 3 1 18213.59 18696.79 177.90 o -3 3 1 51495.62 53542.75 424.79 o -1 3 1 56495.30 63515.23 722.05 o 1 3 1 43061.04 44178.13 399.16 o 3 3 1 25340.96 25159.64 170.03 o 5 3 1 23663.11 23836.91 205.78 o 7 3 1 8900.81 8670.52 209.84 o -6 4 1 4912.15 4876.77 123.29 o -4 4 1 9098.37 8987.73 97.91 o -2 4 1 18723.96 19800.63 293.67 o 0 4 1 35139.99 36543.14 255.97 o 2 4 1 28072.62 27630.39 169.99 o 4 4 1 12215.39 11815.25 149.47 o 6 4 1 3130.36 3028.50 106.61 o -7 5 1 3.15 47.99 92.43 o -5 5 1 74.81 -41.40 47.66 o -3 5 1 34.04 44.71 29.67 o -1 5 1 4240.90 5187.20 89.24 o 1 5 1 9596.64 10202.34 116.91 o 3 5 1 36.35 78.38 37.27 o 5 5 1 364.60 391.27 62.70 o -6 6 1 2534.68 2547.62 109.92 o -4 6 1 5225.06 5178.72 100.50 o -2 6 1 7688.36 7277.46 94.22 o 0 6 1 6121.82 5455.78 63.39 o 2 6 1 1452.00 1335.60 38.99 o 4 6 1 3523.46 3525.27 78.40 o 6 6 1 3309.99 3369.77 118.56 o -7 7 1 1019.84 984.65 115.51 o -5 7 1 5794.26 5684.19 103.74 o -3 7 1 2171.31 2296.46 56.19 o -1 7 1 13023.89 12310.13 96.40 o 1 7 1 14883.26 13596.34 105.20 o 3 7 1 13384.59 12906.66 116.96 o 5 7 1 995.33 1009.88 83.30 o -6 8 1 9296.08 9523.95 349.32 o -4 8 1 17371.86 17094.20 223.43 o -2 8 1 18708.84 17755.06 225.51 o 0 8 1 20142.81 18249.78 223.25 o 2 8 1 18333.24 17681.06 133.20 o 4 8 1 11313.76 10756.23 149.72 o 6 8 1 7969.73 7809.46 140.02 o -5 9 1 2092.54 2170.34 107.19 o -3 9 1 372.61 415.00 51.96 o -1 9 1 1805.35 1752.47 43.44 o 1 9 1 366.47 374.96 41.12 o 3 9 1 1821.55 1815.05 77.78 o 5 9 1 264.91 218.58 67.37 o -6 10 1 4196.94 4404.01 314.15 o -4 10 1 6419.45 6547.35 118.57 o -2 10 1 24354.35 23883.12 277.28 o 0 10 1 26818.25 25822.13 175.41 o 2 10 1 13330.53 13203.79 116.85 o 4 10 1 11393.06 11113.35 150.83 o 6 10 1 5489.52 5080.62 290.62 o -5 11 1 4846.81 4958.56 137.65 o -3 11 1 11658.46 11487.25 175.83 o -1 11 1 2869.76 2777.26 57.52 o 1 11 1 9526.67 9270.23 109.90 o 3 11 1 4859.49 4615.49 96.44 o 5 11 1 5495.66 5402.86 140.21 o -6 12 1 156.54 166.51 127.85 o -4 12 1 349.63 332.48 78.67 o -2 12 1 397.25 359.66 54.41 o 0 12 1 367.58 408.44 52.07 o 2 12 1 4.17 83.56 59.15 o 4 12 1 23.16 5.41 91.52 o -5 13 1 104.05 148.57 116.87 o -3 13 1 128.96 131.11 80.34 o -1 13 1 18.05 30.42 51.79 o 1 13 1 2170.39 2032.29 79.56 o 3 13 1 16.08 47.70 71.80 o 5 13 1 44.43 -7.84 122.93 o -4 14 1 8820.67 8625.55 174.56 o -2 14 1 9425.52 9197.38 130.53 o 0 14 1 8284.44 7953.25 98.01 o 2 14 1 7501.18 7337.23 135.29 o 4 14 1 5600.70 5573.61 153.99 o -5 15 1 4118.17 4134.07 496.98 o -3 15 1 2672.23 2627.54 120.94 o -1 15 1 6627.42 6782.13 119.09 o 1 15 1 9221.63 9030.69 145.26 o 3 15 1 7741.95 7992.91 160.27 o -4 16 1 127.47 47.68 127.21 o -2 16 1 242.54 282.13 81.95 o 0 16 1 745.87 822.68 79.66 o 2 16 1 1576.91 1448.76 95.84 o 4 16 1 230.24 160.65 112.92 o -3 17 1 5467.70 5471.09 155.25 o -1 17 1 7672.72 8084.37 134.60 o 1 17 1 2339.57 2567.25 103.21 o 3 17 1 3824.00 3938.61 368.11 o -2 18 1 925.36 1012.13 105.88 o 0 18 1 1789.42 1821.64 100.00 o 2 18 1 1444.61 1423.06 267.65 o -1 19 1 671.83 659.68 87.57 o 1 19 1 330.65 236.62 89.52 o 0 20 1 23.45 4.68 95.38 o -6 0 2 15330.78 15109.09 244.98 o -4 0 2 24919.44 25748.22 462.81 o -2 0 2 81791.37 91012.63 821.17 o 0 0 2 34932.97 35662.78 242.91 o 2 0 2 78325.50 77499.80 652.46 o 4 0 2 30305.66 30076.10 329.62 o 6 0 2 12371.73 11651.32 594.72 o -7 1 2 1000.06 1091.43 85.37 o -5 1 2 4079.21 4309.78 109.77 o -3 1 2 4786.62 4982.21 62.36 o -1 1 2 3647.36 3989.39 53.58 o 1 1 2 4558.56 5232.43 63.87 o 3 1 2 1667.89 1747.82 50.17 o 5 1 2 1153.23 1124.46 75.66 o -6 2 2 3360.83 3453.14 164.80 o -4 2 2 1132.06 1254.48 85.35 o -2 2 2 9916.15 10997.07 186.96 o 0 2 2 1970.30 1963.63 60.39 o 2 2 2 2871.30 2884.54 53.69 o 4 2 2 146.20 154.65 56.00 o 6 2 2 2810.13 2770.01 122.10 o -7 3 2 3143.77 2963.53 222.38 o -5 3 2 3545.88 3592.35 98.63 o -3 3 2 3643.58 3703.18 119.80 o -1 3 2 19758.17 21024.18 148.82 o 1 3 2 20772.07 19407.15 123.75 o 3 3 2 9630.94 8952.73 103.60 o 5 3 2 3786.32 3595.65 94.62 o -6 4 2 3489.37 3453.99 255.67 o -4 4 2 15015.55 15195.30 165.40 o -2 4 2 13228.93 13325.73 138.30 o 0 4 2 17125.80 17227.40 126.15 o 2 4 2 2254.87 2285.35 47.00 o 4 4 2 9732.15 9597.84 127.70 o 6 4 2 4155.78 4090.40 129.77 o -7 5 2 3635.56 3746.99 222.54 o -5 5 2 3047.62 3080.94 159.76 o -3 5 2 2213.72 2375.40 91.10 o -1 5 2 15899.18 15592.85 124.15 o 1 5 2 29979.26 29050.09 208.83 o 3 5 2 5379.32 5129.76 89.98 o 5 5 2 3140.02 3265.38 110.89 o -6 6 2 3715.20 3972.82 120.09 o -4 6 2 7421.43 7943.74 134.59 o -2 6 2 5754.06 5862.73 79.96 o 0 6 2 30851.22 30642.79 177.52 o 2 6 2 18551.20 17995.81 132.92 o 4 6 2 7674.07 7632.18 118.38 o 6 6 2 2140.80 2115.81 103.40 o -5 7 2 13217.04 13299.76 161.55 o -3 7 2 31313.18 31344.59 268.82 o -1 7 2 19836.53 19621.48 122.10 o 1 7 2 16005.12 16321.54 119.66 o 3 7 2 15200.37 14601.02 145.40 o 5 7 2 11332.19 10900.22 213.66 o -6 8 2 843.31 944.49 119.00 o -4 8 2 1035.25 947.86 65.88 o -2 8 2 2707.93 2725.16 82.18 o 0 8 2 2956.29 2858.16 51.03 o 2 8 2 7442.55 7158.58 147.30 o 4 8 2 2067.41 2121.73 111.53 o 6 8 2 483.48 632.44 87.83 o -5 9 2 53.71 -28.08 74.06 o -3 9 2 385.61 463.42 66.00 o -1 9 2 1289.02 1241.20 40.20 o 1 9 2 2473.65 2247.41 81.47 o 3 9 2 986.32 1083.29 61.77 o 5 9 2 810.91 799.77 83.65 o -6 10 2 1917.79 2000.26 119.27 o -4 10 2 1989.88 2150.32 90.53 o -2 10 2 2296.87 2297.45 76.06 o 0 10 2 4419.57 4112.71 93.63 o 2 10 2 965.01 815.03 55.30 o 4 10 2 465.47 544.29 75.35 o -5 11 2 6697.42 6621.09 233.74 o -3 11 2 12026.56 11806.63 142.33 o -1 11 2 21162.32 20637.78 164.02 o 1 11 2 16353.85 15634.93 155.91 o 3 11 2 16784.57 16740.86 377.86 o 5 11 2 7908.01 8053.96 237.66 o -4 12 2 1226.87 1039.95 93.98 o -2 12 2 2058.86 2002.79 73.21 o 0 12 2 2065.28 1938.37 68.02 o 2 12 2 682.43 781.37 111.86 o 4 12 2 242.18 324.54 92.25 o -5 13 2 4676.46 4538.55 172.81 o -3 13 2 6254.59 6221.98 173.62 o -1 13 2 5181.30 4859.57 115.45 o 1 13 2 3285.08 3324.94 92.76 o 3 13 2 3639.77 3496.17 104.80 o 5 13 2 2329.10 2418.12 134.70 o -4 14 2 3358.77 3416.25 174.00 o -2 14 2 7424.67 7231.21 134.41 o 0 14 2 8495.64 8663.72 215.98 o 2 14 2 12230.77 12338.78 186.89 o 4 14 2 4463.63 4460.01 166.49 o -3 15 2 2170.30 2174.52 106.79 o -1 15 2 234.54 380.94 77.25 o 1 15 2 15.00 -71.01 74.68 o 3 15 2 347.10 175.33 97.65 o -4 16 2 102.91 218.29 166.28 o -2 16 2 31.36 63.09 85.59 o 0 16 2 1506.80 1374.62 91.83 o 2 16 2 719.33 667.27 113.79 o -3 17 2 750.10 750.60 123.67 o -1 17 2 3162.32 3279.28 108.98 o 1 17 2 5242.84 5211.62 146.97 o 3 17 2 1903.07 1936.78 124.99 o -2 18 2 5613.39 5941.44 158.43 o 0 18 2 6395.85 6249.27 186.50 o 2 18 2 2578.65 2687.41 155.57 o -1 19 2 524.47 565.05 101.87 o 1 19 2 816.73 629.33 109.98 o -6 0 3 3021.85 3053.83 156.85 o -4 0 3 8994.57 9169.07 168.99 o -2 0 3 20644.79 20928.56 222.99 o 0 0 3 20217.03 19560.19 172.52 o 2 0 3 2085.93 2064.26 84.14 o 4 0 3 5832.82 5864.14 150.18 o 6 0 3 3875.49 3681.42 170.02 o -7 1 3 2436.90 2429.37 119.14 o -5 1 3 4041.79 4050.03 93.27 o -3 1 3 5340.36 5629.67 92.09 o -1 1 3 5353.38 5738.64 100.63 o 1 1 3 9064.78 8776.73 123.31 o 3 1 3 13114.28 12999.70 149.75 o 5 1 3 3358.54 3483.03 102.13 o -6 2 3 85.29 128.51 111.78 o -4 2 3 335.60 389.71 48.98 o -2 2 3 4637.51 4944.36 89.81 o 0 2 3 102.49 59.99 25.54 o 2 2 3 9.78 -21.62 45.57 o 4 2 3 0.81 -60.39 63.49 o 6 2 3 417.46 375.28 90.13 o -7 3 3 6190.47 5762.05 203.61 o -5 3 3 20562.11 20567.06 206.39 o -3 3 3 27774.65 29048.05 217.70 o -1 3 3 41416.25 42618.80 226.45 o 1 3 3 28602.28 28855.96 272.25 o 3 3 3 18628.68 18730.71 169.36 o 5 3 3 9309.40 9055.65 161.22 o -6 4 3 6535.07 6184.07 174.53 o -4 4 3 5095.79 5344.15 104.40 o -2 4 3 11593.77 11687.66 126.61 o 0 4 3 19857.05 20533.96 185.38 o 2 4 3 17140.46 16867.53 139.34 o 4 4 3 7003.77 6873.85 126.07 o 6 4 3 5232.47 5061.29 140.45 o -5 5 3 131.86 115.07 65.35 o -3 5 3 1201.34 1177.31 56.17 o -1 5 3 1138.09 1224.24 40.20 o 1 5 3 305.68 320.92 38.52 o 3 5 3 90.58 112.04 50.05 o 5 5 3 21.44 -82.18 82.18 o -6 6 3 1432.01 1532.06 94.42 o -4 6 3 5585.90 5550.32 133.30 o -2 6 3 7800.07 7773.57 105.04 o 0 6 3 1601.63 1463.73 40.59 o 2 6 3 3697.05 3618.52 74.69 o 4 6 3 2004.03 1986.86 115.60 o 6 6 3 956.93 1033.80 100.67 o -5 7 3 1231.74 1341.94 98.75 o -3 7 3 5831.28 6076.24 99.71 o -1 7 3 5414.17 5370.87 71.71 o 1 7 3 10356.44 10067.39 111.03 o 3 7 3 4650.51 4486.77 95.90 o 5 7 3 4967.41 5061.12 136.31 o -6 8 3 5161.24 5136.58 194.02 o -4 8 3 13411.30 13204.21 161.62 o -2 8 3 21162.03 20747.50 162.93 o 0 8 3 15583.14 15419.18 133.82 o 2 8 3 8855.36 8881.11 112.99 o 4 8 3 7662.41 7637.87 129.98 o -5 9 3 145.44 205.47 95.07 o -3 9 3 2256.08 2548.08 129.07 o -1 9 3 555.50 581.77 52.27 o 1 9 3 1378.50 1349.12 66.17 o 3 9 3 187.56 303.90 65.63 o 5 9 3 400.11 512.63 88.86 o -6 10 3 6400.89 6293.17 169.95 o -4 10 3 8875.37 9174.26 141.66 o -2 10 3 7272.18 7226.84 123.76 o 0 10 3 12608.71 12530.31 139.63 o 2 10 3 18790.42 19174.74 188.95 o 4 10 3 8931.37 8606.43 184.40 o -5 11 3 5068.33 5020.39 186.36 o -3 11 3 4571.95 4579.19 223.18 o -1 11 3 13719.50 13505.95 135.00 o 1 11 3 3900.62 3860.34 85.50 o 3 11 3 2744.09 2723.53 103.60 o 5 11 3 1994.21 1890.58 125.97 o -4 12 3 0.15 164.61 91.05 o -2 12 3 462.44 513.80 64.23 o 0 12 3 8.41 132.27 64.39 o 2 12 3 599.36 585.88 77.77 o 4 12 3 125.49 -12.82 197.66 o -5 13 3 70.21 270.41 121.69 o -3 13 3 66.80 58.18 80.04 o -1 13 3 239.49 158.71 91.98 o 1 13 3 24.40 116.26 78.51 o 3 13 3 1085.61 1242.57 104.07 o -4 14 3 7757.75 7901.63 237.78 o -2 14 3 9531.47 9593.22 156.40 o 0 14 3 7510.66 7312.44 128.47 o 2 14 3 4681.03 4990.72 146.39 o 4 14 3 4756.97 4753.10 148.04 o -3 15 3 3732.79 3719.16 213.54 o -1 15 3 4678.83 4522.42 145.12 o 1 15 3 6117.42 6127.39 138.02 o 3 15 3 3475.76 3553.65 136.36 o -2 16 3 42.57 4.40 94.12 o 0 16 3 1166.17 1179.29 101.77 o 2 16 3 321.96 475.79 102.63 o -3 17 3 5992.10 5922.30 164.24 o -1 17 3 3585.47 3776.82 134.86 o 1 17 3 4717.99 5230.05 200.78 o -2 18 3 408.45 490.60 179.01 o 0 18 3 993.20 1053.17 139.15 o -6 0 4 13430.23 13106.78 334.59 o -4 0 4 21652.14 22556.16 548.00 o -2 0 4 15680.13 16510.09 192.41 o 0 0 4 45211.11 46106.13 378.53 o 2 0 4 27544.27 28449.60 342.49 o 4 0 4 18764.38 18719.07 263.93 o -5 1 4 967.41 914.50 130.82 o -3 1 4 5391.39 5615.09 119.39 o -1 1 4 7167.90 7113.20 96.89 o 1 1 4 1173.26 1544.89 61.14 o 3 1 4 687.28 786.61 82.39 o 5 1 4 1597.53 1672.07 119.72 o -6 2 4 113.58 -46.35 92.35 o -4 2 4 4315.98 4529.01 108.03 o -2 2 4 2542.27 2765.75 65.89 o 0 2 4 3926.14 3939.54 80.34 o 2 2 4 337.85 318.58 56.90 o 4 2 4 1193.46 1129.26 84.92 o -5 3 4 3797.16 4096.06 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