# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' re182m in P-43m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 725.53 _exptl_crystal_F_000 1429.00 _reflns_d_resolution_high 0.7015 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, z' '-y, -x, z' 'y, -x, -z' '-y, x, -z' 'x, z, y' '-x, z, -y' '-x, -z, y' 'x, -z, -y' 'z, y, x' 'z, -y, -x' '-z, y, -x' '-z, -y, x' _cell_length_a 10.6850 _cell_length_b 10.6850 _cell_length_c 10.6850 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 -1 1 1 1843.25 1838.32 156.29 o 0 1 1 7420.00 7720.14 142.29 o 1 1 1 1843.25 1721.34 171.92 o 0 0 2 31058.01 33287.34 303.99 o -1 1 2 4234.07 4103.07 74.54 o 0 1 2 48888.51 50830.45 786.96 o 1 1 2 4234.07 4119.18 82.92 o -1 2 2 39966.72 39021.18 722.88 o 0 2 2 32836.56 34445.77 539.16 o 1 2 2 39966.72 41500.03 887.25 o 2 2 2 526394.13 949224.00 522602.75 o 0 0 3 7831.73 6693.72 147.58 o -1 1 3 579.15 805.37 38.85 o 0 1 3 1412.65 1251.74 31.39 o 1 1 3 579.15 899.15 64.16 o -2 2 3 92650.45 102507.87 2868.54 o -1 2 3 2578.42 2394.64 38.54 o 0 2 3 23868.18 22551.96 255.51 o 1 2 3 2578.42 2335.71 49.70 o 2 2 3 92650.46 97036.59 2767.72 o -3 3 3 10968.63 9113.44 174.74 o -1 3 3 2614.29 3385.52 64.23 o 0 3 3 2984.86 2959.11 68.22 o 1 3 3 2614.29 3415.97 72.35 o 3 3 3 10968.63 10257.72 275.49 o -1 1 4 5022.68 5432.87 88.20 o 0 1 4 45656.95 42483.46 488.25 o 1 1 4 5022.68 5410.98 85.37 o -2 2 4 13168.66 12329.10 215.48 o -1 2 4 7368.38 7539.05 85.79 o 0 2 4 15183.82 14498.51 191.11 o 1 2 4 7368.38 7562.75 105.90 o 2 2 4 13168.66 12674.75 270.76 o -3 3 4 4600.08 4385.94 79.09 o -2 3 4 20616.34 19166.70 301.56 o -1 3 4 5938.88 6202.79 79.95 o 0 3 4 2933.54 3184.04 57.84 o 1 3 4 5938.88 6174.83 94.57 o 2 3 4 20616.34 19267.62 249.50 o 3 3 4 4600.08 4193.56 83.05 o -4 4 4 149596.36 166615.28 10450.66 o -3 4 4 3839.76 3753.12 75.73 o -2 4 4 16269.52 15455.59 381.59 o -1 4 4 46737.73 44718.55 565.94 o 1 4 4 46737.72 45720.34 1084.32 o 2 4 4 16269.52 16177.86 375.00 o 3 4 4 3839.77 3957.72 106.83 o 4 4 4 149596.38 148537.28 4102.47 o 0 0 5 72291.66 75869.83 1930.88 o -1 1 5 380.15 126.47 46.66 o 0 1 5 13082.85 12688.43 146.64 o 1 1 5 380.15 152.18 49.63 o -2 2 5 177.00 253.00 54.76 o -1 2 5 9680.12 9256.15 109.15 o 0 2 5 18117.38 17933.83 168.22 o 1 2 5 9680.12 9026.03 95.87 o 2 2 5 177.00 201.50 72.77 o -3 3 5 3120.55 3081.12 78.96 o -2 3 5 4382.43 4663.45 64.61 o -1 3 5 2035.51 1712.90 47.20 o 0 3 5 2949.70 3209.90 55.91 o 1 3 5 2035.51 1839.44 60.20 o 2 3 5 4382.43 4725.77 67.52 o 3 3 5 3120.55 3051.61 101.69 o -4 4 5 62046.18 56459.24 1030.50 o -3 4 5 243.96 185.60 54.12 o -2 4 5 9334.12 9687.72 141.02 o -1 4 5 16371.90 16000.22 165.66 o 0 4 5 97631.64 103633.54 1593.30 o 1 4 5 16371.90 15669.49 248.61 o 2 4 5 9334.12 9740.62 120.92 o 3 4 5 243.96 115.95 65.63 o 4 4 5 62046.18 59268.80 757.29 o -5 5 5 2309.35 3042.90 364.86 o -4 5 5 23342.42 22288.42 505.81 o -3 5 5 860.78 856.00 92.62 o -2 5 5 9255.01 9080.27 200.83 o -1 5 5 4943.57 4646.05 101.38 o 0 5 5 68115.92 65439.82 946.15 o 1 5 5 4943.57 4596.05 133.75 o 2 5 5 9255.01 8856.75 198.27 o 3 5 5 860.78 876.43 110.32 o 4 5 5 23342.42 23708.79 587.23 o 5 5 5 2309.34 2352.80 340.75 o 0 0 6 1963.19 1707.76 93.09 o -1 1 6 2727.90 3013.60 72.55 o 0 1 6 15324.66 14695.83 173.28 o 1 1 6 2727.90 2992.80 73.52 o -2 2 6 167238.92 181927.36 2002.82 o -1 2 6 12164.98 12283.35 123.83 o 0 2 6 9247.02 10075.25 108.11 o 1 2 6 12164.98 11961.43 112.91 o -3 3 6 17789.29 17434.52 328.66 o -2 3 6 41437.41 41349.24 487.16 o -1 3 6 1581.93 1564.04 52.19 o 0 3 6 6670.75 7298.74 88.03 o 1 3 6 1581.93 1638.76 58.76 o 2 3 6 41437.42 41562.48 589.67 o 3 3 6 17789.29 16828.60 232.45 o -4 4 6 3159.41 3033.13 105.32 o -3 4 6 4703.20 4995.97 73.95 o -2 4 6 6587.90 6927.64 88.18 o -1 4 6 6377.66 6735.08 81.83 o 0 4 6 4453.69 5425.99 80.83 o 1 4 6 6377.66 6802.38 94.82 o 2 4 6 6587.90 6842.80 110.84 o 3 4 6 4703.20 4937.87 96.50 o 4 4 6 3159.41 3121.13 169.57 o -5 5 6 4858.42 5045.48 145.05 o -4 5 6 4203.07 4166.26 88.41 o -3 5 6 788.38 859.94 70.28 o -2 5 6 357.31 464.47 68.37 o -1 5 6 3036.44 3383.91 78.53 o 0 5 6 3936.83 4497.35 83.11 o 1 5 6 3036.44 3250.33 85.76 o 2 5 6 357.31 478.12 77.80 o 3 5 6 788.38 877.43 84.08 o 4 5 6 4203.07 4607.72 145.74 o 5 5 6 4858.42 5520.04 200.76 o -6 6 6 27107.92 24602.99 1209.59 o -5 6 6 721.44 968.75 109.33 o -4 6 6 3735.20 3898.24 128.94 o -3 6 6 17561.78 17524.12 888.02 o -2 6 6 61102.81 54364.15 2254.56 o -1 6 6 6931.90 7219.53 192.54 o 0 6 6 297.90 257.29 109.67 o 1 6 6 6931.90 7865.14 174.39 o 2 6 6 61102.78 60012.44 1700.75 o 3 6 6 17561.78 18064.05 457.30 o 4 6 6 3735.20 4196.38 196.85 o 5 6 6 721.44 1056.87 197.44 o 6 6 6 27107.92 26901.95 1792.30 o 0 0 7 8141.09 8422.77 153.49 o -1 1 7 376.86 99.71 83.84 o 0 1 7 12301.83 12421.17 115.40 o 1 1 7 376.86 32.35 67.16 o -2 2 7 102023.94 107359.70 1420.63 o -1 2 7 8607.94 8692.54 85.71 o 0 2 7 9409.44 10618.65 105.61 o 1 2 7 8607.94 8831.99 93.61 o 2 2 7 102023.94 108544.25 1497.67 o -3 3 7 1091.83 1167.33 101.35 o -2 3 7 28541.46 27858.24 286.34 o -1 3 7 193.13 345.25 58.80 o 0 3 7 11049.53 10855.47 145.75 o 1 3 7 193.13 277.40 69.57 o 2 3 7 28541.45 27153.70 267.30 o 3 3 7 1091.83 1375.22 130.15 o -4 4 7 1176.97 1272.96 115.13 o -3 4 7 8019.77 8497.80 183.03 o -2 4 7 3030.11 3368.80 73.77 o -1 4 7 8222.24 8093.27 128.07 o 0 4 7 7639.71 8266.31 103.30 o 1 4 7 8222.24 8145.18 107.06 o 2 4 7 3030.11 3355.98 97.69 o 3 4 7 8019.77 8650.69 144.07 o 4 4 7 1176.97 1355.65 152.86 o -5 5 7 1880.50 2111.57 126.64 o -4 5 7 2485.74 2704.76 90.89 o -3 5 7 1433.13 1580.10 74.09 o -2 5 7 260.99 237.46 71.99 o -1 5 7 2703.50 2539.76 78.95 o 0 5 7 6761.32 6151.67 121.92 o 1 5 7 2703.50 2542.28 93.75 o 2 5 7 260.99 364.65 87.01 o 3 5 7 1433.13 1615.78 128.68 o 4 5 7 2485.74 2950.30 141.98 o 5 5 7 1880.50 2184.24 188.09 o -6 6 7 18588.60 19395.74 525.19 o -5 6 7 210.88 216.68 85.07 o -4 6 7 1750.66 1794.24 85.94 o -3 6 7 12508.16 11784.53 351.42 o -2 6 7 38381.68 34167.58 995.84 o -1 6 7 2405.51 2275.34 90.70 o 0 6 7 3040.39 2822.72 97.56 o 1 6 7 2405.51 2263.75 96.30 o 2 6 7 38381.68 36588.37 658.59 o 3 6 7 12508.16 12910.32 370.77 o 4 6 7 1750.66 1982.25 138.77 o 5 6 7 210.88 207.67 141.93 o 6 6 7 18588.59 20471.71 1289.96 o -7 7 7 8023.98 8360.88 414.25 o -6 7 7 12432.02 13661.70 421.82 o -5 7 7 144.69 135.14 125.00 o -4 7 7 2530.69 2551.64 175.94 o -3 7 7 6655.35 7297.28 384.35 o -2 7 7 28373.15 26010.67 1434.80 o -1 7 7 2003.99 1642.52 123.77 o 0 7 7 3960.86 4264.47 188.17 o 1 7 7 2003.99 1618.88 136.27 o 2 7 7 28373.15 26915.93 1026.68 o 3 7 7 6655.35 7587.70 389.42 o 4 7 7 2530.69 2758.63 226.99 o 5 7 7 144.69 224.86 207.94 o 6 7 7 12432.03 13570.76 1287.34 o 7 7 7 8023.98 8246.06 1960.86 o 0 0 8 106627.59 111134.84 3461.68 o -1 1 8 796.75 838.61 107.96 o 0 1 8 13705.75 13793.75 177.29 o 1 1 8 796.75 834.38 100.26 o -2 2 8 1521.14 1308.57 120.20 o -1 2 8 3410.34 3553.27 86.68 o 0 2 8 3645.86 4084.66 82.33 o 1 2 8 3410.34 3622.17 82.52 o 2 2 8 1521.14 1514.96 113.33 o -3 3 8 1773.75 1658.07 115.65 o -2 3 8 3736.85 3683.23 87.85 o -1 3 8 74.34 154.60 69.54 o 0 3 8 771.06 1007.57 71.72 o 1 3 8 74.34 134.56 70.52 o 2 3 8 3736.85 3737.30 92.18 o 3 3 8 1773.75 1647.91 153.32 o -4 4 8 31370.86 29374.45 1235.24 o -3 4 8 220.91 348.18 78.51 o -2 4 8 2516.48 2749.46 81.56 o -1 4 8 10444.18 10898.61 242.67 o 0 4 8 52238.71 50912.95 865.36 o 1 4 8 10444.18 10694.30 181.10 o 2 4 8 2516.48 2892.87 97.52 o 3 4 8 220.91 324.69 113.97 o 4 4 8 31370.86 31812.21 776.08 o -5 5 8 9492.19 9391.74 504.87 o -4 5 8 16739.01 16038.48 473.49 o -3 5 8 217.18 270.40 87.78 o -2 5 8 2094.33 2198.97 82.90 o -1 5 8 3237.56 3362.72 102.26 o 0 5 8 17916.39 17209.83 470.58 o 1 5 8 3237.56 3261.00 105.38 o 2 5 8 2094.33 2066.70 99.14 o 3 5 8 217.18 255.48 124.73 o 4 5 8 16739.01 17094.28 496.37 o 5 5 8 9492.19 10681.32 647.31 o -6 6 8 38.37 45.61 141.48 o -5 6 8 525.16 570.23 94.72 o -4 6 8 548.48 543.55 98.61 o -3 6 8 856.12 641.03 91.79 o -2 6 8 322.88 372.96 83.66 o -1 6 8 1207.39 1175.98 89.34 o 0 6 8 607.64 631.00 91.10 o 1 6 8 1207.39 1073.69 91.66 o 2 6 8 322.88 295.29 102.77 o 3 6 8 856.12 653.78 135.84 o 4 6 8 548.48 599.88 143.45 o 5 6 8 525.16 657.52 145.90 o 6 6 8 38.37 -159.12 220.12 o -7 7 8 659.76 867.61 183.39 o -6 7 8 253.70 214.13 108.26 o -5 7 8 841.77 889.49 100.20 o -4 7 8 837.80 887.06 96.29 o -3 7 8 1199.07 928.94 93.40 o -2 7 8 997.74 689.07 91.29 o -1 7 8 1972.92 2046.93 104.52 o 0 7 8 2047.80 2035.97 105.01 o 1 7 8 1972.92 1949.06 103.96 o 2 7 8 997.74 668.58 131.73 o 3 7 8 1199.07 866.10 153.27 o 4 7 8 837.80 871.83 172.39 o 5 7 8 841.77 1038.34 171.40 o 6 7 8 253.70 86.05 169.06 o 7 7 8 659.76 526.35 258.68 o -8 8 8 2152.05 2531.00 542.90 o -7 8 8 707.89 785.14 214.46 o -6 8 8 145.35 35.30 162.53 o -5 8 8 3613.96 3794.59 217.80 o -4 8 8 8690.75 7999.69 435.94 o -3 8 8 71.56 61.80 130.75 o -2 8 8 738.92 644.12 145.22 o -1 8 8 1711.62 1970.08 176.19 o 0 8 8 13330.54 12646.77 632.55 o 1 8 8 1711.62 1702.02 159.70 o 2 8 8 738.92 600.56 183.03 o 3 8 8 71.56 218.16 233.28 o 4 8 8 8690.75 8583.45 835.53 o 5 8 8 3613.96 3413.58 383.57 o 6 8 8 145.35 209.42 279.38 o 7 8 8 707.89 530.79 272.12 o 8 8 8 2152.05 2918.80 555.65 o 0 0 9 91489.95 88371.52 3040.45 o -1 1 9 643.36 437.57 136.66 o 0 1 9 18985.57 18882.42 335.31 o 1 1 9 643.36 507.14 119.24 o -2 2 9 13164.55 12952.39 496.60 o -1 2 9 11296.81 11335.82 326.06 o 0 2 9 3883.92 3844.91 115.52 o 1 2 9 11296.80 11638.46 234.65 o 2 2 9 13164.55 12936.06 258.26 o -3 3 9 1962.97 1589.32 128.27 o -2 3 9 7631.41 7267.02 279.27 o -1 3 9 810.90 732.36 87.74 o 0 3 9 2844.92 2902.83 99.79 o 1 3 9 810.90 781.88 85.79 o 2 3 9 7631.41 7673.04 171.44 o 3 3 9 1962.97 1559.96 140.43 o -4 4 9 36459.09 31689.86 1639.93 o -3 4 9 1063.60 1147.08 96.48 o -2 4 9 1646.39 1466.80 92.42 o -1 4 9 9622.32 9288.52 239.11 o 0 4 9 53465.16 49038.66 1533.48 o 1 4 9 9622.32 9141.48 226.05 o 2 4 9 1646.39 1554.51 104.12 o 3 4 9 1063.60 1236.75 112.17 o 4 4 9 36459.09 35425.27 1631.70 o -5 5 9 6384.28 6135.41 337.49 o -4 5 9 16862.68 15890.16 631.58 o -3 5 9 19.40 -8.22 90.73 o -2 5 9 3392.22 3501.52 148.99 o -1 5 9 2492.23 2540.83 109.79 o 0 5 9 26219.31 24294.47 838.76 o 1 5 9 2492.23 2552.91 112.97 o 2 5 9 3392.22 3406.21 124.75 o 3 5 9 19.40 -25.03 115.53 o 4 5 9 16862.68 17562.35 687.63 o 5 5 9 6384.28 7019.27 494.42 o -6 6 9 2040.16 2082.63 169.25 o -5 6 9 1095.97 926.39 109.84 o -4 6 9 646.43 531.40 104.46 o -3 6 9 2981.74 3296.72 129.55 o -2 6 9 4889.03 4611.76 200.72 o -1 6 9 3625.56 3596.64 140.77 o 0 6 9 1297.46 998.95 103.63 o 1 6 9 3625.56 3422.32 131.34 o 2 6 9 4889.03 4332.39 166.05 o 3 6 9 2981.74 3302.59 147.03 o 4 6 9 646.43 550.73 156.24 o 5 6 9 1095.97 1105.76 182.72 o 6 6 9 2040.16 1740.61 283.44 o -7 7 9 1209.88 1406.19 206.13 o -6 7 9 1843.53 2394.36 134.06 o -5 7 9 1209.61 1224.05 116.47 o -4 7 9 1446.90 1552.92 111.22 o -3 7 9 3649.61 3704.06 197.85 o -2 7 9 4593.82 4525.40 201.16 o -1 7 9 1970.26 1698.95 120.82 o 0 7 9 757.82 611.94 105.01 o 1 7 9 1970.26 1555.18 122.36 o 2 7 9 4593.82 4362.96 183.40 o 3 7 9 3649.61 3724.58 166.96 o 4 7 9 1446.90 1662.85 193.03 o 5 7 9 1209.61 1164.90 208.40 o 6 7 9 1843.53 2392.25 213.92 o 7 7 9 1209.88 1141.89 315.56 o -8 8 9 3089.35 3792.75 352.24 o -7 8 9 250.64 272.78 191.23 o -6 8 9 141.63 216.22 141.31 o -5 8 9 5153.97 5536.10 214.12 o -4 8 9 10660.75 10639.48 417.58 o -3 8 9 475.31 296.82 107.45 o -2 8 9 548.60 498.24 111.16 o -1 8 9 3231.71 3059.27 132.84 o 0 8 9 16086.35 14639.19 691.15 o 1 8 9 3231.71 3313.01 157.25 o 2 8 9 548.60 512.19 144.55 o 3 8 9 475.31 313.58 166.08 o 4 8 9 10660.75 11901.27 420.21 o 5 8 9 5153.97 6069.43 323.34 o 6 8 9 141.63 23.55 212.68 o 7 8 9 250.64 85.18 259.21 o 8 8 9 3089.35 3133.90 480.50 o -7 9 9 111.93 -143.01 298.31 o -6 9 9 245.32 13.01 273.23 o -5 9 9 4918.64 5366.32 348.87 o -4 9 9 11587.30 12688.02 697.82 o -3 9 9 788.24 700.79 176.01 o -2 9 9 593.22 731.81 198.11 o -1 9 9 3164.67 3001.51 261.16 o 0 9 9 17902.54 16540.05 819.55 o 1 9 9 3164.67 3318.81 258.75 o 2 9 9 593.22 847.70 237.82 o 3 9 9 788.24 777.15 235.93 o 4 9 9 11587.30 12844.27 1046.75 o 5 9 9 4918.63 4997.21 643.78 o 6 9 9 245.32 84.81 431.46 o 7 9 9 111.93 111.56 436.59 o 0 0 10 33.16 112.25 204.63 o -1 1 10 12.53 58.12 124.36 o 0 1 10 598.59 672.80 99.47 o 1 1 10 12.53 -17.83 123.11 o -2 2 10 20893.26 20092.80 1217.17 o -1 2 10 2097.95 2131.52 111.19 o 0 2 10 1338.38 1073.28 102.64 o 1 2 10 2097.95 2107.09 104.67 o 2 2 10 20893.26 20132.31 602.74 o -3 3 10 2206.77 2252.06 166.79 o -2 3 10 5753.93 5670.36 253.89 o -1 3 10 150.48 122.67 106.47 o 0 3 10 1460.19 1501.57 104.29 o 1 3 10 150.48 80.09 101.09 o 2 3 10 5753.93 6075.88 157.30 o 3 3 10 2206.77 2504.35 163.72 o -4 4 10 17.75 -53.27 142.93 o -3 4 10 339.62 320.55 107.65 o -2 4 10 646.41 442.43 110.74 o -1 4 10 133.36 73.32 100.66 o 0 4 10 3.83 -30.98 101.93 o 1 4 10 133.36 76.37 102.06 o 2 4 10 646.41 355.73 109.16 o 3 4 10 339.62 343.34 104.33 o 4 4 10 17.75 -60.41 164.35 o -5 5 10 126.38 89.31 172.34 o -4 5 10 43.19 145.14 109.70 o -3 5 10 108.69 121.75 107.24 o -2 5 10 71.04 109.95 102.90 o -1 5 10 607.72 602.47 109.55 o 0 5 10 1126.58 1287.95 116.50 o 1 5 10 607.72 500.42 113.17 o 2 5 10 71.04 74.38 112.70 o 3 5 10 108.69 139.03 120.03 o 4 5 10 43.19 119.63 138.70 o 5 5 10 126.38 131.97 234.41 o -6 6 10 3090.42 3502.28 206.60 o -5 6 10 57.86 127.52 124.58 o -4 6 10 278.04 166.22 120.36 o -3 6 10 2358.53 2462.49 154.43 o -2 6 10 8534.85 8087.12 410.99 o -1 6 10 402.02 281.60 120.70 o 0 6 10 1587.96 1741.18 114.87 o 1 6 10 402.02 407.35 131.49 o 2 6 10 8534.85 8328.48 434.33 o 3 6 10 2358.53 2279.14 173.53 o 4 6 10 278.04 127.16 141.69 o 5 6 10 57.86 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