# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title 'H6PTMO' _shelx_refln_list_code 4 _shelx_F_calc_maximum 469.12 _exptl_crystal_F_000 1236.00 _reflns_d_resolution_high 0.7701 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.0800 _cell_length_b 12.1460 _cell_length_c 12.4860 _cell_angle_alpha 62.960 _cell_angle_beta 75.360 _cell_angle_gamma 75.120 _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 0 0 5.49 18.35 12.65 o 2 0 0 285.39 296.94 25.83 o 3 0 0 1102.85 1088.53 37.05 o 4 0 0 5644.18 5245.82 75.70 o 5 0 0 33.94 61.45 24.40 o 6 0 0 3610.49 3653.73 79.44 o 7 0 0 1741.63 1724.80 63.95 o 8 0 0 976.50 1071.61 57.36 o 9 0 0 638.69 638.23 57.36 o 10 0 0 409.21 343.25 46.31 o 11 0 0 438.08 641.25 60.92 o 12 0 0 15362.53 15117.76 253.65 o -12 1 0 152.76 217.85 58.43 o -11 1 0 15307.98 15616.16 245.64 o -10 1 0 0.01 114.71 37.58 o -9 1 0 9655.03 9114.37 164.05 o -8 1 0 102.16 255.43 38.83 o -7 1 0 809.04 788.39 47.74 o -6 1 0 77.46 347.35 35.63 o -5 1 0 590.23 572.14 37.76 o -4 1 0 119.20 210.01 29.93 o -3 1 0 20289.42 18943.03 133.95 o -2 1 0 1870.64 1488.60 40.79 o -1 1 0 9343.64 9660.33 78.02 o 0 1 0 12226.10 10726.41 76.24 o 1 1 0 55563.04 47002.56 176.88 o 2 1 0 1723.47 1724.80 36.34 o 3 1 0 159515.11 132604.58 536.52 o 4 1 0 7.59 -22.27 23.51 o 5 1 0 170.47 158.00 27.61 o 6 1 0 9244.35 9111.52 120.95 o 7 1 0 21610.92 20521.05 198.43 o 8 1 0 38.70 57.71 33.13 o 9 1 0 3510.33 3684.54 103.31 o 10 1 0 3719.51 3815.47 112.93 o 11 1 0 945.33 833.81 71.78 o 12 1 0 5272.95 5068.76 152.12 o -12 2 0 13173.05 12528.16 247.24 o -11 2 0 840.82 793.37 75.17 o -10 2 0 121.64 167.26 42.75 o -9 2 0 3463.50 3243.50 106.34 o -8 2 0 37177.34 36593.75 309.58 o -7 2 0 2.10 16.92 30.28 o -6 2 0 1767.55 1762.74 64.48 o -5 2 0 17335.08 16373.02 165.66 o -4 2 0 580.53 581.58 37.94 o -3 2 0 5237.17 5367.66 84.61 o -2 2 0 9609.24 10928.41 116.85 o -1 2 0 2.05 -39.19 39.19 o 0 2 0 58347.30 53270.66 219.99 o 1 2 0 47009.04 44449.48 168.51 o 2 2 0 1176.58 1218.56 36.52 o 3 2 0 7115.49 6867.48 78.73 o 4 2 0 42810.75 39420.26 206.63 o 5 2 0 72.79 70.72 25.65 o 6 2 0 14975.27 14713.24 154.26 o 7 2 0 5367.37 5124.52 101.35 o 8 2 0 232.67 300.86 38.30 o 9 2 0 851.61 884.58 58.43 o 10 2 0 11209.36 11834.36 192.91 o 11 2 0 1775.72 1661.38 84.25 o 12 2 0 7568.67 7441.59 179.55 o -11 3 0 11170.37 10508.39 216.42 o -10 3 0 1338.10 1351.44 83.19 o -9 3 0 2164.32 2243.86 94.23 o -8 3 0 77.84 253.47 44.18 o -7 3 0 4599.87 4781.27 113.64 o -6 3 0 5770.94 5679.03 115.60 o -5 3 0 42594.97 40909.04 284.65 o -4 3 0 11444.84 11449.07 145.53 o -3 3 0 4865.06 5136.27 103.14 o -2 3 0 28542.66 31912.59 232.63 o -1 3 0 9135.77 10014.62 111.51 o 0 3 0 25386.19 25345.96 149.98 o 1 3 0 75806.50 72621.95 266.66 o 2 3 0 4805.44 4783.94 67.87 o 3 3 0 9557.75 9158.01 97.44 o 4 3 0 24143.93 22112.07 163.16 o 5 3 0 346.12 493.94 37.23 o 6 3 0 67.14 57.00 27.08 o 7 3 0 16009.87 15879.08 177.77 o 8 3 0 1504.90 1655.86 66.08 o 9 3 0 1552.00 1619.70 72.85 o 10 3 0 8488.26 8811.02 170.11 o 11 3 0 1320.72 1492.52 79.98 o 12 3 0 436.28 362.31 58.96 o -11 4 0 4297.65 4352.87 150.69 o -10 4 0 3451.25 3154.44 120.06 o -9 4 0 53.13 -38.30 38.30 o -8 4 0 12518.83 12689.37 205.20 o -7 4 0 7055.44 7289.64 148.20 o -6 4 0 189.79 297.83 42.93 o -5 4 0 8089.15 8313.51 146.95 o -4 4 0 1279.16 1363.91 68.93 o -3 4 0 20.21 30.82 40.26 o -2 4 0 116814.38 112344.84 488.24 o -1 4 0 23086.86 23950.34 185.25 o 0 4 0 1489.45 1446.74 51.83 o 1 4 0 4695.72 5606.35 81.05 o 2 4 0 59071.31 54164.85 250.09 o 3 4 0 514.61 524.23 34.02 o 4 4 0 47487.23 43974.95 246.35 o 5 4 0 341.15 465.80 39.19 o 6 4 0 244.19 294.44 35.27 o 7 4 0 4258.87 4180.63 97.08 o 8 4 0 3003.24 3210.91 92.80 o 9 4 0 285.51 286.96 42.93 o 10 4 0 1378.28 1502.50 80.87 o 11 4 0 12.33 28.32 44.18 o 12 4 0 984.43 1173.32 80.33 o -10 5 0 289.00 120.24 58.43 o -9 5 0 1192.13 1234.06 83.36 o -8 5 0 5451.23 5382.98 147.67 o -7 5 0 23257.78 22842.39 282.15 o -6 5 0 701.29 602.25 62.17 o -5 5 0 163.24 641.08 62.17 o -4 5 0 3435.90 3870.15 114.18 o -3 5 0 200.69 326.51 49.52 o -2 5 0 2439.04 2537.94 81.23 o -1 5 0 363.68 495.55 44.89 o 0 5 0 1554.18 1784.83 58.96 o 1 5 0 42243.73 39903.87 234.95 o 2 5 0 2831.38 2646.42 64.48 o 3 5 0 503.64 476.31 36.87 o 4 5 0 8912.77 8412.37 116.14 o 5 5 0 131075.73 125972.58 493.41 o 6 5 0 2351.99 2560.39 76.42 o 7 5 0 6680.83 6848.25 127.18 o 8 5 0 859.46 906.84 64.13 o 9 5 0 1575.37 1642.50 76.42 o 10 5 0 65.62 123.98 41.68 o 11 5 0 514.62 544.71 61.10 o 12 5 0 3.91 -18.70 40.79 o -10 6 0 19418.32 18416.31 310.30 o -9 6 0 461.21 324.19 66.62 o -8 6 0 11235.94 10882.10 221.41 o -7 6 0 0.32 66.26 53.08 o -6 6 0 9985.40 10434.46 205.91 o -5 6 0 302.30 316.00 57.89 o -4 6 0 15919.44 17033.51 239.22 o -3 6 0 1540.68 1487.89 81.40 o -2 6 0 785.85 962.06 61.28 o -1 6 0 1.71 324.37 40.97 o 0 6 0 469.12 447.63 41.50 o 1 6 0 6848.68 6670.83 108.84 o 2 6 0 4843.72 4537.95 90.49 o 3 6 0 1.14 -29.21 29.21 o 4 6 0 26008.88 25150.55 211.97 o 5 6 0 3998.77 3869.97 91.02 o 6 6 0 2799.52 2838.09 83.72 o 7 6 0 557.42 516.03 51.12 o 8 6 0 41573.50 42579.86 342.18 o 9 6 0 3157.24 3210.73 106.52 o 10 6 0 439.27 520.49 55.58 o 11 6 0 857.55 903.46 80.33 o 12 6 0 4200.67 4095.13 144.64 o -9 7 0 1104.68 874.60 86.04 o -8 7 0 640.90 629.32 78.73 o -7 7 0 41442.78 41421.68 445.32 o -6 7 0 1307.58 1562.70 98.50 o -5 7 0 797.42 943.89 78.38 o -4 7 0 740.37 786.78 73.57 o -3 7 0 31062.23 31797.70 325.62 o -2 7 0 659.89 566.62 55.40 o -1 7 0 3103.81 3567.16 97.61 o 0 7 0 11706.63 11646.08 159.78 o 1 7 0 2467.95 2442.47 76.95 o 2 7 0 939.37 796.58 51.12 o 3 7 0 584.81 816.18 49.88 o 4 7 0 5034.87 4645.18 101.35 o 5 7 0 43484.57 42464.79 307.09 o 6 7 0 2070.58 1897.05 75.35 o 7 7 0 843.00 895.09 62.70 o 8 7 0 1737.30 1762.38 82.29 o 9 7 0 6147.10 6037.06 146.24 o 10 7 0 110.19 77.31 44.18 o 11 7 0 6822.60 6867.66 176.17 o -9 8 0 112.89 152.65 69.47 o -8 8 0 515.62 612.93 78.38 o -7 8 0 4715.41 4468.66 165.84 o -6 8 0 5237.56 5696.48 172.43 o -5 8 0 45.83 -9.62 55.75 o -4 8 0 19795.41 20337.40 294.62 o -3 8 0 1867.16 1856.97 97.08 o -2 8 0 142.46 172.07 45.07 o -1 8 0 1753.48 1956.72 84.08 o 0 8 0 26687.32 26812.12 263.27 o 1 8 0 1631.46 1641.43 72.32 o 2 8 0 4324.18 4400.61 107.05 o 3 8 0 23492.89 22938.05 232.45 o 4 8 0 12421.22 12073.58 171.89 o 5 8 0 20682.30 20086.78 228.00 o 6 8 0 7518.49 7115.97 141.43 o 7 8 0 111.66 107.41 40.97 o 8 8 0 9608.19 10089.08 182.94 o 9 8 0 1286.53 1285.00 81.05 o 10 8 0 134.10 190.60 46.31 o 11 8 0 173.25 175.63 52.37 o -8 9 0 2273.77 1995.37 137.51 o -7 9 0 5153.81 5679.74 187.92 o -6 9 0 4191.01 4167.98 160.85 o -5 9 0 555.12 543.46 72.50 o -4 9 0 1259.97 1582.65 98.86 o -3 9 0 8878.78 8932.15 195.76 o -2 9 0 311.78 315.11 53.97 o -1 9 0 264.29 328.29 50.77 o 0 9 0 773.45 708.59 65.91 o 1 9 0 201.08 398.11 51.12 o 2 9 0 348.23 532.95 52.90 o 3 9 0 28132.56 26695.62 273.96 o 4 9 0 6455.62 6530.47 138.76 o 5 9 0 8948.69 9007.85 163.88 o 6 9 0 1801.07 2079.63 86.93 o 7 9 0 7281.56 7574.11 161.56 o 8 9 0 5321.88 5177.60 140.19 o 9 9 0 5895.44 5875.14 156.39 o 10 9 0 1360.77 1460.64 93.16 o -7 10 0 1680.88 1692.56 128.25 o -6 10 0 15185.64 14962.97 306.91 o -5 10 0 4384.17 4169.58 160.67 o -4 10 0 1724.21 1675.63 110.44 o -3 10 0 7254.42 7641.98 194.51 o -2 10 0 3955.27 3777.17 132.88 o -1 10 0 153.30 132.53 49.88 o 0 10 0 678.17 679.37 65.37 o 1 10 0 59.90 47.74 45.96 o 2 10 0 926.59 954.40 72.85 o 3 10 0 444.74 439.79 55.58 o 4 10 0 1830.45 1972.04 87.28 o 5 10 0 4705.76 4396.69 124.87 o 6 10 0 13405.63 13958.52 217.31 o 7 10 0 5803.39 5967.77 151.05 o 8 10 0 4220.12 4317.25 135.20 o 9 10 0 928.21 923.94 79.98 o 10 10 0 6374.75 6678.31 181.69 o -6 11 0 1648.27 1892.41 126.83 o -5 11 0 10338.49 9743.16 248.31 o -4 11 0 50.20 33.67 60.38 o -3 11 0 14710.45 14994.32 280.01 o -2 11 0 2593.57 2541.51 117.74 o -1 11 0 3126.48 3369.44 128.79 o 0 11 0 1268.90 1247.60 83.54 o 1 11 0 4583.29 4730.86 142.50 o 2 11 0 426.04 453.69 58.78 o 3 11 0 1049.81 1069.83 79.44 o 4 11 0 387.70 422.87 55.40 o 5 11 0 978.74 1024.76 80.16 o 6 11 0 1130.25 1246.88 78.55 o 7 11 0 1348.04 1202.89 88.89 o 8 11 0 1052.95 993.59 85.50 o 9 11 0 8451.95 8292.85 201.46 o -4 12 0 662.26 481.30 83.90 o -3 12 0 5777.06 5735.14 189.70 o -2 12 0 21064.27 21438.22 339.33 o -1 12 0 4331.37 4692.74 157.11 o 0 12 0 2438.30 2442.29 118.99 o 1 12 0 1653.14 1563.06 93.69 o 2 12 0 7072.45 7106.53 176.17 o 3 12 0 416.26 443.71 61.10 o 4 12 0 1925.28 1791.06 95.65 o 5 12 0 1319.50 1252.94 85.86 o 6 12 0 2229.69 2482.19 107.94 o 7 12 0 37.16 72.50 48.63 o 8 12 0 458.98 553.97 68.40 o -2 13 0 2058.71 2148.74 126.83 o -1 13 0 363.88 353.05 68.40 o 0 13 0 1358.96 1590.31 104.38 o 1 13 0 13625.47 13736.93 266.66 o 2 13 0 3374.90 3334.53 135.73 o 3 13 0 216.22 332.03 61.10 o 4 13 0 1000.18 1168.51 92.27 o 5 13 0 7804.68 7713.23 197.36 o 6 13 0 86.08 200.93 53.97 o 2 14 0 2084.87 1929.82 115.07 o -5 -13 1 2112.48 1876.56 108.66 o -4 -13 1 3852.79 3464.56 142.68 o -3 -13 1 559.93 494.84 71.96 o -2 -13 1 6020.21 5693.63 177.41 o -1 -13 1 5571.67 6019.07 182.76 o 0 -13 1 807.89 723.37 86.21 o 1 -13 1 97.46 167.26 61.99 o -7 -12 1 446.05 400.96 66.44 o -6 -12 1 3147.70 3221.06 129.32 o -5 -12 1 3482.86 3351.45 129.50 o -4 -12 1 608.64 667.97 69.65 o -3 -12 1 3431.33 3568.58 130.39 o -2 -12 1 277.51 289.28 60.21 o -1 -12 1 7680.14 7751.35 192.02 o 0 -12 1 5.21 135.38 54.68 o 1 -12 1 2494.32 2365.52 119.88 o 2 -12 1 5715.07 5885.65 185.25 o 3 -12 1 3762.94 3860.18 160.67 o 4 -12 1 160.80 189.70 64.13 o -8 -11 1 1117.16 1237.09 83.90 o -7 -11 1 1624.64 1684.01 94.94 o -6 -11 1 7731.56 7402.93 179.55 o -5 -11 1 3594.00 3848.60 126.29 o -4 -11 1 171.76 205.74 47.74 o -3 -11 1 2474.03 2367.30 104.20 o -2 -11 1 6659.19 6528.33 164.23 o -1 -11 1 1297.68 1224.26 89.06 o 0 -11 1 289.47 101.35 58.43 o 1 -11 1 117.39 209.65 56.11 o 2 -11 1 7647.95 7767.56 193.27 o 3 -11 1 0.30 -55.93 55.93 o 4 -11 1 375.21 439.62 71.78 o 5 -11 1 4065.85 4052.91 169.58 o -9 -10 1 7599.91 8022.28 193.27 o -8 -10 1 1286.64 1403.64 84.43 o -7 -10 1 5662.53 5697.55 151.94 o -6 -10 1 814.45 815.82 71.61 o -5 -10 1 9420.41 9210.56 181.51 o -4 -10 1 240.02 156.57 48.09 o -3 -10 1 11969.13 11845.94 199.68 o -2 -10 1 4959.19 4834.88 131.46 o -1 -10 1 259.41 233.52 49.34 o 0 -10 1 2.03 148.02 46.85 o 1 -10 1 521.39 558.07 64.13 o 2 -10 1 437.49 450.48 62.88 o 3 -10 1 1441.36 1453.33 97.44 o 4 -10 1 268.79 259.89 67.15 o 5 -10 1 1893.80 1909.69 116.14 o 6 -10 1 264.06 245.46 76.24 o -10 -9 1 695.58 778.59 77.13 o -9 -9 1 384.71 426.43 60.74 o -8 -9 1 1774.26 1829.18 94.05 o -7 -9 1 2608.04 2315.29 100.11 o -6 -9 1 18778.93 17889.23 242.07 o -5 -9 1 8151.37 8070.37 157.64 o -4 -9 1 5350.02 5197.19 126.65 o -3 -9 1 15587.33 14493.79 204.85 o -2 -9 1 28663.76 27288.25 285.36 o -1 -9 1 1096.12 1075.71 69.83 o 0 -9 1 6551.84 6635.21 147.84 o 1 -9 1 434.67 428.04 55.04 o 2 -9 1 328.22 320.45 54.86 o 3 -9 1 47.86 56.82 48.63 o 4 -9 1 4794.01 4821.17 158.18 o 5 -9 1 47.84 117.92 58.78 o 6 -9 1 2261.21 2796.94 133.42 o 7 -9 1 3728.94 3984.69 166.19 o 8 -9 1 564.52 578.20 83.72 o -10 -8 1 109.46 96.01 44.71 o -9 -8 1 1256.43 1364.98 82.47 o -8 -8 1 596.16 648.20 59.85 o -7 -8 1 527.01 515.14 52.73 o -6 -8 1 27.88 69.65 35.45 o -5 -8 1 16198.17 15632.55 206.63 o -4 -8 1 777.77 813.68 60.21 o -3 -8 1 10691.05 10055.95 159.42 o -2 -8 1 14588.31 14104.58 187.92 o -1 -8 1 17306.61 16366.96 204.67 o 0 -8 1 23008.93 22828.68 246.53 o 1 -8 1 9834.29 9729.98 169.93 o 2 -8 1 19.26 90.49 43.82 o 3 -8 1 9821.67 10672.62 198.97 o 4 -8 1 8127.71 8921.82 200.93 o 5 -8 1 293.65 159.78 64.84 o 6 -8 1 0.37 -35.27 53.62 o 7 -8 1 12375.89 12185.45 268.44 o 8 -8 1 174.20 328.11 70.54 o -11 -7 1 3339.42 3762.92 135.02 o -10 -7 1 999.90 1036.34 78.91 o -9 -7 1 1394.14 1335.59 81.94 o -8 -7 1 11660.76 11989.51 197.36 o -7 -7 1 59.08 162.45 39.19 o -6 -7 1 588.42 558.07 53.44 o -5 -7 1 8764.99 8969.20 148.02 o -4 -7 1 7566.39 7177.78 128.96 o -3 -7 1 75.64 86.04 34.02 o -2 -7 1 13241.95 12859.83 165.30 o -1 -7 1 12074.24 11970.09 161.56 o 0 -7 1 3107.41 3038.30 89.06 o 1 -7 1 46.96 70.18 35.09 o 2 -7 1 5191.98 5100.29 123.26 o 3 -7 1 3633.00 3858.22 122.02 o 4 -7 1 20044.24 21525.33 294.09 o 5 -7 1 259.22 421.80 61.28 o 6 -7 1 3352.80 3569.47 138.58 o 7 -7 1 2684.40 2802.64 130.39 o 8 -7 1 2285.56 2523.34 129.50 o 9 -7 1 39.77 124.15 58.25 o -11 -6 1 3430.36 3583.37 128.61 o -10 -6 1 153.56 228.54 47.20 o -9 -6 1 6580.33 6563.60 150.34 o -8 -6 1 10123.51 10155.70 174.74 o -7 -6 1 2553.38 2640.55 88.17 o -6 -6 1 34.32 23.16 34.20 o -5 -6 1 36367.60 35883.91 274.31 o -4 -6 1 9.18 35.63 32.24 o -3 -6 1 147.83 289.28 36.34 o -2 -6 1 4135.00 4076.96 87.99 o -1 -6 1 32428.50 31855.76 237.44 o 0 -6 1 1282.06 1351.44 58.43 o 1 -6 1 634.11 1174.21 58.43 o 2 -6 1 15979.24 16284.49 197.90 o 3 -6 1 2765.66 3046.14 101.18 o 4 -6 1 5007.70 5596.02 149.09 o 5 -6 1 631.93 648.56 68.76 o 6 -6 1 959.20 868.72 82.47 o 7 -6 1 18871.96 19177.44 293.91 o 8 -6 1 72.31 36.34 56.11 o 9 -6 1 118.25 145.71 56.82 o 10 -6 1 182.27 305.31 68.58 o -12 -5 1 1467.66 1754.90 98.68 o -11 -5 1 58.32 -40.61 40.61 o -10 -5 1 579.08 700.93 62.70 o -9 -5 1 200.91 172.78 43.46 o -8 -5 1 7175.31 7136.63 143.04 o -7 -5 1 471.80 369.61 42.75 o -6 -5 1 210.71 77.84 33.31 o -5 -5 1 13568.36 12921.46 156.75 o -4 -5 1 47018.78 44741.61 275.38 o -3 -5 1 671.25 633.06 39.72 o -2 -5 1 29549.94 28475.46 203.42 o -1 -5 1 146.85 226.04 31.53 o 0 -5 1 1607.85 1743.14 58.07 o 1 -5 1 355.14 466.16 40.79 o 2 -5 1 84709.26 82874.90 421.80 o 3 -5 1 3143.62 3223.73 100.82 o 4 -5 1 830.24 1031.89 70.72 o 5 -5 1 75.56 185.96 52.55 o 6 -5 1 695.76 645.53 63.41 o 7 -5 1 178.23 36.69 52.37 o 8 -5 1 1494.45 1787.68 92.45 o 9 -5 1 267.76 118.45 55.22 o 10 -5 1 7426.55 7201.83 189.70 o -12 -4 1 1413.90 1485.57 93.16 o -11 -4 1 180.66 172.96 48.45 o -10 -4 1 115.38 84.25 44.89 o -9 -4 1 4539.27 4526.55 119.17 o -8 -4 1 30.04 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