# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' mh138r_0m in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 234.78 _exptl_crystal_F_000 828.00 _reflns_d_resolution_high .6464 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.2465 _cell_length_b 11.8182 _cell_length_c 15.5093 _cell_angle_alpha 69.029 _cell_angle_beta 70.439 _cell_angle_gamma 69.697 _shelx_F_squared_multiplier .99: 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 11465.72 11523.62 177.81 o 2 0 0 93:9.57 93:7.45 70.0: o 3 0 0 100.:0 135.46 3.78 o 4 0 0 438.20 374.15 6.53 o 5 0 0 101.87 126.18 4.83 o 6 0 0 2.04 1.39 2.75 o 7 0 0 21.46 21.55 3.34 o 8 0 0 2168.62 2199.43 29.88 o 9 0 0 1666.35 1698.09 29.14 o 10 0 0 1519.41 1569.44 31.09 o 11 0 0 688.52 672.77 22.45 o 12 0 0 646.08 617.64 22.63 o 13 0 0 8.72 -.28 11.16 o 14 0 0 117.98 123.45 17.41 o 15 0 0 343.18 362.70 33.29 o -15 1 0 427.26 397.:2 51.10 o -14 1 0 767.:2 844.86 35.71 o -13 1 0 10.52 13.59 12.34 o -12 1 0 398.53 367.10 19.25 o -11 1 0 549.93 526.50 20.73 o -10 1 0 2257.36 2344.48 41.17 o -9 1 0 611.69 591.35 13.34 o -8 1 0 285.25 298.6: 10.19 o -7 1 0 1433.50 1481.23 18.54 o -6 1 0 299.5: 314.51 7.93 o -5 1 0 3804.65 3835.67 36.09 o -4 1 0 5183.14 5347.65 46.74 o -3 1 0 3606.16 3874.63 34.38 o -2 1 0 15883.72 16418.51 131.06 o -1 1 0 5949.93 6164.:5 44.34 o 0 1 0 7314.16 6725.05 637.85 o 1 1 0 9799.02 9981.93 79.22 o 2 1 0 804:.14 8062.62 62.31 o 3 1 0 3303.20 3250.:9 27.00 o 4 1 0 189.70 180.54 4.86 o 5 1 0 1053.17 1096.82 13.58 o 6 1 0 381.33 437.31 8.34 o 7 1 0 2426.05 2396.7: 25.53 o 8 1 0 4485.32 4472.18 47.29 o 9 1 0 211.62 232.24 8.87 o 10 1 0 56.66 59.48 8.19 o 11 1 0 1695.84 1805.87 37.1: o 12 1 0 813.53 772.13 24.45 o 13 1 0 226.55 208.70 18.99 o 14 1 0 71.72 79.26 14.50 o 15 1 0 67.42 78.06 16.71 o 16 1 0 .39 4.18 20.15 o -14 2 0 515.71 496.64 2:.12 o -13 2 0 1.26 -.08 11.97 o -12 2 0 1290.97 1313.64 43.33 o -11 2 0 2286.77 2259.78 46.35 o -10 2 0 494.76 459.23 14.19 o -9 2 0 474.71 44:.80 12.88 o -8 2 0 4.58 -.59 4.19 o -7 2 0 809.55 777.53 13.62 o -6 2 0 46:.02 485.70 9.65 o -5 2 0 3.35 9.37 3.13 o -4 2 0 3315.19 3274.56 2:.47 o -3 2 0 28104.47 29386.68 222.16 o -2 2 0 34214.11 35612.82 274.55 o -1 2 0 3178.31 3207.63 28.49 o 0 2 0 888.54 897.75 11.79 o 1 2 0 4632.14 45:6.24 35.24 o 2 2 0 8139.53 8673.55 70.18 o 3 2 0 319.66 420.40 6.53 o 4 2 0 1278.19 1287.23 14.13 o 5 2 0 2578.28 2558.37 24.65 o 6 2 0 4825.84 4625.21 44.28 o 7 2 0 2937.14 2836.52 2:.35 o 8 2 0 267.13 293.98 10.42 o 9 2 0 263.02 258.97 8.32 o 10 2 0 757.56 791.40 19.79 o 11 2 0 278.28 290.53 15.47 o 12 2 0 769.38 788.18 29.77 o 13 2 0 1692.11 1786.04 40.26 o 14 2 0 485.51 533.65 28.77 o 15 2 0 2:0.14 266.99 52.80 o 16 2 0 139.06 121.44 23.:9 o -14 3 0 1024.46 1039.37 52.97 o -13 3 0 994.32 1046.21 41.85 o -12 3 0 398.49 374.:1 25.58 o -11 3 0 1254.25 1283.83 34.61 o -10 3 0 26.10 27.66 6.24 o -9 3 0 3.15 .04 5.37 o -8 3 0 171.69 174.89 9.84 o -7 3 0 21.70 32.18 4.81 o -6 3 0 59.01 36.28 4.25 o -5 3 0 400.28 437.68 9.56 o -4 3 0 13500.12 13162.06 115.42 o -3 3 0 20661.83 20647.42 174.46 o -2 3 0 17499.44 18075.15 162.14 o -1 3 0 2.27 10.95 3.27 o 0 3 0 519.24 586.05 9.2: o 1 3 0 15.32 19.52 2.:8 o 2 3 0 74.81 77.9: 4.28 o 3 3 0 180.72 232.40 5.91 o 4 3 0 957.19 925.25 12.50 o 5 3 0 1491.99 1288.89 14.74 o 6 3 0 6670.25 6578.75 57.23 o 7 3 0 353.70 387.17 9.28 o 8 3 0 3774.71 3693.47 38.92 o 9 3 0 4466.52 4335.73 47.61 o 10 3 0 154.98 148.5: 7.88 o 11 3 0 40.99 42.77 9.17 o 12 3 0 560.86 562.63 21.39 o 13 3 0 768.22 800.65 31.66 o 14 3 0 137.11 146.09 20.2: o 15 3 0 .23 -11.74 13.08 o 16 3 0 243.92 248.48 55.92 o -14 4 0 899.99 869.78 73.24 o -13 4 0 47:.20 457.03 59.04 o -12 4 0 43.57 49.36 20.1: o -11 4 0 235.86 204.75 11.95 o -10 4 0 101.34 116.33 9.47 o -9 4 0 5.80 7.09 5.98 o -8 4 0 200.57 212.05 11.49 o -7 4 0 1366.53 1484.38 24.49 o -6 4 0 3159.60 3294.61 36.39 o -5 4 0 11124.48 11423.98 104.10 o -4 4 0 3279.43 3346.39 42.37 o -3 4 0 5180.82 4974.87 48.:2 o -2 4 0 1088.29 976.42 20.77 o -1 4 0 88.:3 104.62 6.23 o 0 4 0 2299.01 2452.67 24.58 o 1 4 0 275.87 299.67 7.32 o 2 4 0 341.01 331.21 7.93 o 3 4 0 2439.43 2634.58 28.07 o 4 4 0 5069.81 5295.94 47.55 o 5 4 0 75.88 2:.73 3.58 o 6 4 0 291.38 238.28 8.38 o 7 4 0 1839.65 1849.28 23.49 o 8 4 0 473.31 481.41 11.19 o 9 4 0 242.14 254.24 9.55 o 10 4 0 3122.:8 3191.59 38.64 o 11 4 0 1743.54 1797.88 46.96 o 12 4 0 459.48 425.99 19.6: o 13 4 0 10:.39 93.52 16.09 o 14 4 0 21.95 -4.92 12.34 o 15 4 0 31.01 20.42 15.23 o 16 4 0 11:.84 139.73 56.49 o -13 5 0 128.35 145.91 39.74 o -12 5 0 37.03 5:.18 2:.66 o -11 5 0 25.31 27.08 10.40 o -10 5 0 34.12 23.98 9.15 o -9 5 0 80.71 100.65 11.85 o -8 5 0 88:.64 825.55 24.92 o -7 5 0 4647.97 44:5.31 69.06 o -6 5 0 8129.43 8246.53 85.67 o -5 5 0 3691.36 3938.58 58.92 o -4 5 0 889.70 925.73 17.39 o -3 5 0 1373.97 1419.68 21.:1 o -2 5 0 15.66 24.20 4.33 o -1 5 0 5219.69 5220.39 54.86 o 0 5 0 62.71 82.22 4.95 o 1 5 0 525.56 518.20 11.37 o 2 5 0 999.15 871.16 14.60 o 3 5 0 1410.60 1216.7: 17.59 o 4 5 0 2673.77 2775.17 29.36 o 5 5 0 3889.09 3954.11 49.56 o 6 5 0 453.37 442.91 10.42 o 7 5 0 117.74 118.67 6.37 o 8 5 0 27.64 40.49 5.21 o 9 5 0 1911.82 194:.82 27.97 o 10 5 0 1862.31 1872.82 27.68 o 11 5 0 312.22 317.44 13.47 o 12 5 0 97.23 85.96 11.95 o 13 5 0 415.99 462.94 27.00 o 14 5 0 2.44 -4.86 12.94 o 15 5 0 5.97 7.46 14.51 o 16 5 0 26.15 17.35 21.45 o -13 6 0 101.20 79.48 40.31 o -12 6 0 89.47 84.59 37.47 o -11 6 0 70.79 90.17 17.45 o -10 6 0 6.26 11.32 12.42 o -9 6 0 4.06 2.:0 8.10 o -8 6 0 729.32 728.91 32.25 o -7 6 0 2740.70 2704.79 48.28 o -6 6 0 398:.25 3933.50 56.16 o -5 6 0 6126.14 5:95.18 67.58 o -4 6 0 1078.64 1178.5: 21.25 o -3 6 0 653.09 669.87 15.65 o -2 6 0 5.63 6.79 4.05 o -1 6 0 447.57 431.47 12.38 o 0 6 0 1.84 4.15 4.00 o 1 6 0 2192.78 22:9.24 28.64 o 2 6 0 6751.79 6972.14 63.83 o 3 6 0 212.33 166.56 7.78 o 4 6 0 315.84 251.81 11.11 o 5 6 0 4368.50 4572.81 44.:3 o 6 6 0 1379.46 1356.55 19.32 o 7 6 0 2875.74 2901.56 35.81 o 8 6 0 577.84 5:0.09 18.32 o 9 6 0 130.82 149.91 8.92 o 10 6 0 20.78 36.88 5.80 o 11 6 0 948.38 969.72 21.42 o 12 6 0 21.25 13.94 6.82 o 13 6 0 342.72 365.30 25.31 o 14 6 0 10.81 13.70 14.53 o 15 6 0 180.73 174.63 24.30 o -12 7 0 68.94 48.26 36.34 o -11 7 0 1.60 -12.49 28.95 o -10 7 0 1144.31 1088.52 50.47 o -9 7 0 3437.87 3783.43 104.19 o -8 7 0 756.30 731.10 28.56 o -7 7 0 49:.08 483.92 20.76 o -6 7 0 640.83 659.11 22.80 o -5 7 0 2362.76 2494.1: 41.50 o -4 7 0 382.46 416.37 14.73 o -3 7 0 1.60 1.92 4.76 o -2 7 0 147.14 166.02 7.91 o -1 7 0 53.57 55.27 6.29 o 0 7 0 6.22 10.0: 5.20 o 1 7 0 3974.55 4073.74 46.40 o 2 7 0 2137.98 2250.55 31.85 o 3 7 0 2:60.60 2:14.33 34.36 o 4 7 0 1456.23 1490.94 22.66 o 5 7 0 206.92 237.42 9.58 o 6 7 0 2781.38 2801.76 34.77 o 7 7 0 202:.06 2148.17 29.36 o 8 7 0 1044.00 1081.53 21.03 o 9 7 0 4.00 3.33 4.99 o 10 7 0 44.66 44.16 7.84 o 11 7 0 417.20 405.35 17.25 o 12 7 0 21:.01 246.43 14.66 o 13 7 0 432.53 407.:7 27.22 o 14 7 0 122.29 126.63 19.69 o 15 7 0 823.66 944.15 71.54 o 16 7 0 1695.34 1897.38 102.76 o -11 8 0 49.74 44.85 35.1: o -10 8 0 2643.98 2724.58 133.99 o -9 8 0 2424.88 2328.2: 83.74 o -8 8 0 1593.64 1519.89 62.89 o -7 8 0 1060.18 1014.96 56.77 o -6 8 0 121.78 119.57 16.97 o -5 8 0 78.62 94.38 20.27 o -4 8 0 1537.38 1462.21 39.1: o -3 8 0 1382.97 1373.42 23.88 o -2 8 0 1156.38 1167.59 23.23 o -1 8 0 3669.50 3709.04 43.34 o 0 8 0 635.23 654.26 19.98 o 1 8 0 2739.22 2836.29 41.35 o 2 8 0 1241.01 1292.04 23.:6 o 3 8 0 182.96 185.36 8.94 o 4 8 0 162.19 157.13 8.9: o 5 8 0 2729.28 2719.18 31.64 o 6 8 0 3978.80 4091.59 49.:7 o 7 8 0 949.28 1044.29 31.67 o 8 8 0 318.85 358.23 15.40 o 9 8 0 264.86 267.48 13.08 o 10 8 0 156.55 145.64 10.83 o 11 8 0 132.62 125.19 12.15 o 12 8 0 378.34 383.:5 18.48 o 13 8 0 443.75 433.53 26.32 o 14 8 0 1093.45 1238.24 81.19 o 15 8 0 1412.82 1590.80 94.24 o -11 9 0 404.64 384.93 63.59 o -10 9 0 138.21 156.6: 47.12 o -9 9 0 1955.50 1995.60 114.12 o -8 9 0 2938.75 2792.19 92.79 o -7 9 0 317.01 294.54 32.71 o -6 9 0 .67 -.91 14.95 o -5 9 0 61.45 33.36 21.01 o -4 9 0 256.35 236.44 22.28 o -3 9 0 8.61 24.87 13.04 o -2 9 0 2:4.72 2:9.62 18.97 o -1 9 0 1250.91 1319.62 32.41 o 0 9 0 367.:7 448.91 20.26 o 1 9 0 1500.12 1498.56 35.52 o 2 9 0 1017.46 1058.53 29.26 o 3 9 0 1805.15 1956.29 40.87 o 4 9 0 2363.49 2450.57 48.:2 o 5 9 0 96.68 106.98 8.45 o 6 9 0 22.12 26.05 7.37 o 7 9 0 296.89 291.11 13.93 o 8 9 0 295.29 316.19 15.65 o 9 9 0 167.49 181.91 12.88 o 10 9 0 279.81 268.07 18.99 o 11 9 0 820.82 810.93 29.34 o 12 9 0 186.55 148.34 20.69 o 13 9 0 1272.09 1314.69 48.62 o 14 9 0 2283.44 2420.27 118.66 o 15 9 0 546.78 5:4.07 65.29 o -10 10 0 680.44 719.32 80.05 o -9 10 0 895.24 743.74 76.64 o -8 10 0 92.45 129.44 42.58 o -7 10 0 772.19 798.22 50.24 o -6 10 0 44:.35 433.17 38.31 o -5 10 0 143.08 180.40 52.80 o -4 10 0 749.38 643.34 43.31 o -3 10 0 540.56 558.54 33.43 o -2 10 0 356.72 398.70 37.61 o -1 10 0 2667.56 2758.81 55.86 o 0 10 0 82.95 65.87 16.75 o 1 10 0 389.85 361.37 22.:4 o 2 10 0 2230.09 2337.53 54.96 o 3 10 0 3609.65 3445.54 69.86 o 4 10 0 3278.45 3340.43 71.0: o 5 10 0 92.80 97.25 13.11 o 6 10 0 1.68 -5.27 9.14 o 7 10 0 85.72 66.50 12.84 o 8 10 0 148.49 152.98 18.45 o 9 10 0 626.33 5:0.0: 31.16 o 10 10 0 42.71 17.0: 15.40 o 11 10 0 1252.59 1253.48 53.18 o 12 10 0 3782.25 3808.99 127.17 o 13 10 0 1176.74 1274.28 51.31 o 14 10 0 794.:6 739.76 70.97 o 15 10 0 247.69 263.43 49.39 o -9 11 0 17.42 10.22 36.8: o -8 11 0 251.93 269.11 53.94 o -7 11 0 95.32 47.69 35.77 o -6 11 0 248.75 418.60 47.41 o -5 11 0 100.23 101.34 26.09 o -4 11 0 654.99 734.23 106.45 o -3 11 0 759.72 775.75 57.06 o -2 11 0 21:5.68 2287.35 114.40 o -1 11 0 1968.73 1963.58 54.13 o 0 11 0 35.86 50.:9 12.40 o 1 11 0 412.13 427.26 23.57 o 2 11 0 2008.14 2003.30 53.02 o 3 11 0 132.94 145.05 17.67 o 4 11 0 945.01 916.87 53.25 o 5 11 0 1070.58 1060.60 61.14 o 6 11 0 146.71 153.3: 16.00 o 7 11 0 583.86 622.09 31.26 o 8 11 0 2:2.82 234.38 23.:7 o 9 11 0 11.92 10.02 12.90 o 10 11 0 135.60 93.25 21.01 o 11 11 0 1401.78 1405.55 63.59 o 12 11 0 1312.78 1464.46 5:.84 o 13 11 0 971.36 1147.97 88.57 o 14 11 0 612.02 676.74 73.81 o -8 12 0 211.69 244.13 55.64 o -7 12 0 109.72 66.43 41.44 o -6 12 0 131.49 114.68 42.01 o -5 12 0 98.72 48.60 56.77 o -4 12 0 987.87 1025.07 73.52 o -3 12 0 506.24 483.26 42.99 o -2 12 0 1.26 9.09 15.16 o -1 12 0 14.35 9.96 15.22 o 0 12 0 3707.75 3619.65 80.09 o 1 12 0 3130.:9 3142.19 64.96 o 2 12 0 23.20 2:.50 11.93 o 3 12 0 .77 -8.72 10.88 o 4 12 0 34.95 2:.89 13.38 o 5 12 0 413.75 424.12 33.43 o 6 12 0 99.30 98.49 16.43 o 7 12 0 363.10 337.58 34.99 o 8 12 0 1134.62 1041.59 73.24 o 9 12 0 2:01.19 2774.14 90.98 o 10 12 0 1122.68 1111.43 141.65 o 11 12 0 570.33 570.53 42.15 o 12 12 0 1283.9: 1300.69 94.81 o 13 12 0 482.11 536.51 69.83 o 14 12 0 72.84 106.17 42.58 o -6 13 0 176.15 239.02 55.07 o -5 13 0 11:.67 111.28 43.15 o -4 13 0 982.10 917.84 5:.81 o -3 13 0 24.74 11.59 21.34 o -2 13 0 17.65 50.55 22.96 o -1 13 0 1893.06 1983.28 68.58 o 0 13 0 873.40 859.68 45.67 o 1 13 0 107.73 140.53 20.39 o 2 13 0 421.09 459.76 35.97 o 3 13 0 105.83 152.21 20.99 o 4 13 0 286.58 264.94 37.6: o 5 13 0 50.38 56.07 15.97 o 6 13 0 341.48 429.14 28.78 o 7 13 0 .79 4.43 18.86 o 8 13 0 2032.69 2046.89 79.56 o 9 13 0 2232.21 2313.55 98.50 o 10 13 0 1718.95 1822.77 74.9: o 11 13 0 1052.93 1163.86 93.11 o 12 13 0 588.94 643.82 74.37 o 13 13 0 .37 -11.35 2:.09 o -5 14 0 141.52 98.79 45.99 o -4 14 0 22.68 .00 33.50 o -3 14 0 1040.82 1017.96 94.24 o -2 14 0 400.83 463.46 69.83 o -1 14 0 33.74 35.04 22.92 o 0 14 0 109.76 119.61 23.91 o 1 14 0 771.54 785.85 55.99 o 2 14 0 645.22 638.47 51.13 o 3 14 0 .01 -15.60 15.60 o 4 14 0 57.29 49.29 18.36 o 5 14 0 253.28 211.19 22.:9 o 6 14 0 638.78 668.69 49.54 o 7 14 0 1457.39 1347.59 68.34 o 8 14 0 546.15 531.89 63.02 o 9 14 0 519.83 463.69 93.11 o 10 14 0 1285.82 1451.14 105.60 o 11 14 0 182.25 224.82 53.94 o 12 14 0 107.76 10.22 36.8: o -3 15 0 1240.86 1115.61 100.49 o -2 15 0 1043.40 1097.44 98.79 o -1 15 0 77.98 51.66 38.61 o 0 15 0 29.13 15.34 32.64 o 1 15 0 1.16 -4.85 23.27 o 2 15 0 148.84 143.77 32.11 o 3 15 0 441.94 408.67 45.50 o 4 15 0 6.49 2.71 21.81 o 5 15 0 187.:7 135.16 24.:1 o 6 15 0 1511.44 1584.72 10:.99 o 7 15 0 1068.77 985.37 62.44 o 8 15 0 1091.55 1054.86 95.38 o 9 15 0 1459.20 1653.82 116.95 o 10 15 0 154.37 174.86 52.23 o 11 15 0 97.86 135.12 50.53 o -1 16 0 130.93 198.14 53.94 o 0 16 0 54.23 52.23 41.44 o 1 16 0 .36 -3.95 24.:5 o 2 16 0 82.11 86.47 31.71 o 3 16 0 59.81 19.92 36.62 o 4 16 0 399.56 403.75 57.34 o 5 16 0 1002.04 749.41 84.59 o 6 16 0 673.32 694.22 56.59 o 7 16 0 721.98 790.29 87.:0 o 8 16 0 519.00 506.99 75.51 o 9 16 0 79.34 29.52 39.74 o 4 17 0 356.25 357.11 65.86 o 5 17 0 643.02 672.20 86.86 o -8 -16 1 .43 -2.84 36.8: o -7 -16 1 166.52 103.90 48.83 o -6 -16 1 199.44 198.14 54.50 o -5 -16 1 21.77 11.35 38.61 o -4 -16 1 299.27 291.82 5:.75 o -3 -16 1 2:4.62 287.52 41.70 o -2 -16 1 181.30 172.15 36.53 o -1 -16 1 291.28 239.02 41.33 o 0 -16 1 745.86 736.36 86.30 o -10 -15 1 6.88 35.1: 41.44 o -9 -15 1 1.16 -10.79 31.23 o -8 -15 1 1.1: -8.52 33.50 o -7 -15 1 210.68 260.02 55.64 o -6 -15 1 5.56 -21.90 22.66 o -5 -15 1 25.19 56.19 27.29 o -4 -15 1 381.16 404.14 44.:0 o -3 -15 1 5:2.01 549.2: 50.98 o -2 -15 1 124.97 100.79 2:.90 o -1 -15 1 810.:9 835.71 5:.39 o 0 -15 1 951.26 892.11 63.20 o 1 -15 1 1008.32 1059.40 96.:8 o 2 -15 1 494.65 350.86 63.59 o 3 -15 1 57.86 8.52 38.04 o -11 -14 1 45:.22 495.64 70.97 o -10 -14 1 127.46 152.15 46.55 o -9 -14 1 22.:5 -17.03 31.79 o -8 -14 1 9.22 -.27 21.00 o -7 -14 1 247.12 298.13 37.4: o -6 -14 1 377.79 421.30 42.55 o -5 -14 1 124.67 137.24 24.34 o -4 -14 1 183.94 198.79 26.64 o -3 -14 1 1270.32 1397.12 71.43 o -2 -14 1 697.16 736.92 76.64 o -1 -14 1 337.36 331.01 40.09 o 0 -14 1 1625.18 1628.94 79.09 o 1 -14 1 1433.57 1502.69 89.:9 o 2 -14 1 96.27 55.20 39.74 o 3 -14 1 70.04 17.69 26.40 o 4 -14 1 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