# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' mo_12fm_wld8_0m in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 266.47 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7471 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.5585 _cell_length_b 13.4135 _cell_length_c 14.7553 _cell_angle_alpha 66.307 _cell_angle_beta 73.147 _cell_angle_gamma 88.034 _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 38204.53 37551.76 360.08 o 2 0 0 5808.38 5773.43 79.70 o 3 0 0 786.81 851.64 25.51 o 4 0 0 247.13 297.11 27.90 o 5 0 0 6084.46 6367.48 113.38 o 6 0 0 6481.27 6301.38 133.17 o 7 0 0 8708.00 8519.73 139.56 o 8 0 0 5433.64 5636.73 138.42 o 9 0 0 4140.11 4182.71 122.46 o 10 0 0 356.55 369.16 49.18 o 11 0 0 267.62 252.66 69.52 o 12 0 0 564.02 619.71 68.44 o -12 1 0 1622.00 1467.69 94.49 o -11 1 0 1896.78 1971.33 103.21 o -10 1 0 1241.42 1125.40 73.59 o -9 1 0 2239.88 2217.66 89.07 o -8 1 0 1291.89 1175.86 109.16 o -7 1 0 1371.96 1337.73 47.09 o -6 1 0 11513.96 11308.58 167.62 o -5 1 0 12760.28 12507.57 176.24 o -4 1 0 12421.27 12039.38 190.47 o -3 1 0 10346.20 10317.69 139.78 o -2 1 0 7673.22 7820.04 153.29 o -1 1 0 8439.72 8682.69 136.83 o 0 1 0 31.17 61.37 3.72 o 1 1 0 3236.20 3420.97 46.98 o 2 1 0 11111.53 10853.35 166.07 o 3 1 0 10127.25 10072.77 194.64 o 4 1 0 7505.01 7688.77 95.86 o 5 1 0 548.87 497.92 39.77 o 6 1 0 119.66 146.52 17.45 o 7 1 0 218.73 200.22 26.74 o 8 1 0 1618.53 1766.45 129.13 o 9 1 0 2470.18 2686.53 97.65 o 10 1 0 2925.99 2999.67 107.76 o 11 1 0 4886.38 5166.73 152.24 o 12 1 0 1338.03 1445.11 117.83 o -12 2 0 382.88 411.82 59.52 o -11 2 0 64.70 53.95 37.89 o -10 2 0 54.01 48.08 34.47 o -9 2 0 4928.66 4628.79 129.87 o -8 2 0 5151.30 5203.39 189.04 o -7 2 0 14874.81 14800.85 239.68 o -6 2 0 9692.40 9671.87 135.81 o -5 2 0 5971.86 6095.06 99.48 o -4 2 0 136.52 148.83 13.81 o -3 2 0 2424.74 2526.12 60.07 o -2 2 0 12417.21 12538.08 145.81 o -1 2 0 16327.61 16713.54 142.60 o 0 2 0 19021.07 19528.69 173.99 o 1 2 0 20825.52 21243.54 203.81 o 2 2 0 20848.46 20960.39 357.15 o 3 2 0 4321.74 4332.19 69.60 o 4 2 0 45.94 39.61 10.92 o 5 2 0 2019.40 1965.00 43.73 o 6 2 0 3178.13 3040.74 60.62 o 7 2 0 4292.87 4331.70 87.04 o 8 2 0 7744.70 7494.15 168.46 o 9 2 0 4459.69 4725.81 131.04 o 10 2 0 2726.62 2862.23 175.38 o 11 2 0 738.63 816.57 69.84 o -12 3 0 4329.13 4252.70 179.65 o -11 3 0 4423.32 4426.13 186.82 o -10 3 0 2444.24 2567.94 100.42 o -9 3 0 815.83 850.12 99.44 o -8 3 0 1011.09 1115.42 90.00 o -7 3 0 859.11 973.71 55.55 o -6 3 0 11654.95 11560.43 165.39 o -5 3 0 22517.02 22515.80 290.47 o -4 3 0 30133.28 30143.79 376.01 o -3 3 0 26531.81 27415.92 339.27 o -2 3 0 2315.74 2315.93 32.06 o -1 3 0 25358.60 25800.71 324.45 o 0 3 0 10153.96 10996.46 101.47 o 1 3 0 501.88 535.87 12.01 o 2 3 0 11347.88 11337.95 148.47 o 3 3 0 12940.81 12541.03 152.05 o 4 3 0 12987.29 12863.61 173.29 o 5 3 0 2655.63 2518.38 50.75 o 6 3 0 1652.80 1621.88 44.18 o 7 3 0 30.71 29.23 18.46 o 8 3 0 53.65 84.44 26.65 o 9 3 0 1928.59 1911.34 82.79 o 10 3 0 3318.29 3302.46 114.50 o 11 3 0 4228.31 3902.91 278.32 o -12 4 0 12.67 -47.29 47.29 o -11 4 0 563.05 614.24 122.13 o -10 4 0 1125.45 1163.92 76.18 o -9 4 0 2410.65 2400.66 95.24 o -8 4 0 6603.53 6759.39 261.92 o -7 4 0 10379.27 10335.07 155.50 o -6 4 0 8866.33 8869.19 133.48 o -5 4 0 6095.83 6027.92 105.08 o -4 4 0 882.09 984.03 31.60 o -3 4 0 564.40 529.23 28.71 o -2 4 0 5785.75 5818.43 63.68 o -1 4 0 18981.37 19581.80 189.39 o 0 4 0 263.50 321.98 12.15 o 1 4 0 751.77 784.95 15.57 o 2 4 0 5873.06 6065.18 79.06 o 3 4 0 1906.26 1877.33 36.78 o 4 4 0 1.48 14.44 10.39 o 5 4 0 943.41 948.84 37.08 o 6 4 0 6248.35 6169.69 103.95 o 7 4 0 1743.16 1745.24 55.30 o 8 4 0 7749.08 7789.94 151.40 o 9 4 0 4443.08 4320.38 125.44 o 10 4 0 4455.14 4285.11 161.73 o 11 4 0 984.92 1035.24 97.33 o -11 5 0 3848.00 4030.77 169.01 o -10 5 0 4937.62 4928.52 142.48 o -9 5 0 1380.97 1422.35 78.10 o -8 5 0 362.88 380.60 42.24 o -7 5 0 318.96 348.88 24.78 o -6 5 0 293.74 267.92 19.64 o -5 5 0 8340.28 8497.56 109.88 o -4 5 0 9493.99 9534.18 112.18 o -3 5 0 15759.46 15794.04 172.10 o -2 5 0 8604.18 8799.75 105.93 o -1 5 0 1441.04 1406.19 24.56 o 0 5 0 433.93 482.53 12.33 o 1 5 0 256.01 327.08 10.98 o 2 5 0 5955.09 6191.16 82.01 o 3 5 0 12295.34 12930.99 158.74 o 4 5 0 18009.45 17979.65 218.35 o 5 5 0 13348.77 13363.17 172.95 o 6 5 0 10029.66 10036.26 141.93 o 7 5 0 6007.37 5839.52 108.77 o 8 5 0 226.05 269.87 35.40 o 9 5 0 928.12 895.84 66.47 o 10 5 0 1606.88 1660.28 112.64 o 11 5 0 2696.40 3033.54 146.79 o -11 6 0 116.50 150.88 54.90 o -10 6 0 3169.33 3001.53 138.60 o -9 6 0 5744.64 5717.72 150.48 o -8 6 0 8366.91 8180.80 149.53 o -7 6 0 3913.26 4035.03 69.92 o -6 6 0 1416.04 1507.24 39.23 o -5 6 0 3912.70 4107.85 60.73 o -4 6 0 1306.29 1392.31 36.74 o -3 6 0 4298.11 4477.44 59.39 o -2 6 0 1297.24 1255.50 26.88 o -1 6 0 8377.99 8447.25 89.51 o 0 6 0 5509.51 5381.75 56.93 o 1 6 0 15818.84 16108.83 161.20 o 2 6 0 1395.21 1335.56 30.42 o 3 6 0 2294.45 2220.11 45.87 o 4 6 0 329.64 287.87 25.91 o 5 6 0 570.18 633.99 29.85 o 6 6 0 8616.57 8542.85 126.79 o 7 6 0 6413.20 6449.04 117.48 o 8 6 0 6699.37 6593.68 306.77 o 9 6 0 2803.33 2873.30 107.66 o 10 6 0 1314.09 1219.40 82.70 o -11 7 0 3314.48 3376.04 156.28 o -10 7 0 2790.22 2840.94 137.00 o -9 7 0 1954.57 2043.56 111.70 o -8 7 0 939.79 982.65 81.00 o -7 7 0 99.62 98.63 19.97 o -6 7 0 440.57 452.50 24.42 o -5 7 0 613.76 695.28 26.59 o -4 7 0 1753.00 1707.93 39.24 o -3 7 0 5902.68 5890.22 74.52 o -2 7 0 14742.74 14514.06 148.41 o -1 7 0 4666.92 4596.44 55.16 o 0 7 0 5192.58 5639.57 60.43 o 1 7 0 12.93 30.61 7.48 o 2 7 0 6114.71 6055.93 105.07 o 3 7 0 7312.12 7085.14 114.40 o 4 7 0 7964.45 7687.89 108.98 o 5 7 0 21872.50 21301.60 261.62 o 6 7 0 9838.56 9732.09 172.48 o 7 7 0 5467.95 5561.20 122.17 o 8 7 0 315.54 351.18 45.40 o 9 7 0 125.32 105.83 40.17 o 10 7 0 2205.29 2195.82 104.28 o -11 8 0 260.11 241.51 64.95 o -10 8 0 33.75 4.24 47.00 o -9 8 0 1259.91 1217.43 94.59 o -8 8 0 5067.31 4980.50 202.59 o -7 8 0 4951.47 4890.37 130.48 o -6 8 0 5126.88 5103.65 127.08 o -5 8 0 1045.78 1106.83 53.31 o -4 8 0 1511.25 1582.52 32.32 o -3 8 0 20.10 34.43 8.50 o -2 8 0 4776.94 4834.15 60.01 o -1 8 0 9580.46 9552.67 95.92 o 0 8 0 17592.56 17471.59 204.10 o 1 8 0 29814.53 29118.05 305.22 o 2 8 0 8438.63 8283.06 99.45 o 3 8 0 3284.32 3225.95 50.69 o 4 8 0 52.59 62.33 16.77 o 5 8 0 2238.06 2173.09 57.67 o 6 8 0 2141.84 2170.62 69.48 o 7 8 0 4864.71 4914.65 114.68 o 8 8 0 2364.31 2407.03 99.80 o 9 8 0 2522.01 2362.02 101.95 o 10 8 0 759.15 736.81 67.90 o -10 9 0 1098.93 1168.65 99.75 o -9 9 0 1388.58 1496.08 107.91 o -8 9 0 548.67 539.73 64.21 o -7 9 0 0.55 2.01 26.53 o -6 9 0 1414.19 1330.62 80.70 o -5 9 0 3972.90 4115.99 94.57 o -4 9 0 9377.93 9308.26 125.40 o -3 9 0 8705.67 8408.59 103.59 o -2 9 0 9895.26 9775.30 115.86 o -1 9 0 4500.96 4343.57 76.46 o 0 9 0 2469.39 2516.32 60.87 o 1 9 0 717.50 691.13 34.68 o 2 9 0 3873.11 3744.87 58.20 o 3 9 0 8572.12 8255.99 112.34 o 4 9 0 5578.02 5655.40 99.21 o 5 9 0 4050.39 4105.06 93.30 o 6 9 0 1164.07 1143.50 54.77 o 7 9 0 589.36 522.35 48.13 o 8 9 0 18.10 51.62 32.51 o 9 9 0 96.00 69.08 39.16 o -10 10 0 80.96 44.46 52.99 o -9 10 0 508.46 522.47 72.03 o -8 10 0 2661.67 2650.70 138.01 o -7 10 0 3903.11 4210.87 163.65 o -6 10 0 8465.63 8510.62 188.19 o -5 10 0 7011.62 6844.37 139.33 o -4 10 0 670.54 702.77 36.36 o -3 10 0 66.13 106.38 14.50 o -2 10 0 1181.71 1207.99 40.37 o -1 10 0 2900.67 2835.60 60.69 o 0 10 0 11055.18 11273.00 185.12 o 1 10 0 12969.09 12744.38 206.36 o 2 10 0 8996.40 9203.63 160.96 o 3 10 0 2438.42 2327.36 61.90 o 4 10 0 1261.75 1208.82 52.22 o 5 10 0 1154.65 1115.49 49.15 o 6 10 0 1903.61 1860.64 65.54 o 7 10 0 2279.06 2287.15 86.54 o 8 10 0 1861.14 1837.26 85.37 o -9 11 0 913.03 811.89 123.78 o -8 11 0 556.71 620.45 105.33 o -7 11 0 3.69 17.00 36.23 o -6 11 0 1923.57 1941.06 85.96 o -5 11 0 5003.23 5235.00 157.30 o -4 11 0 10497.72 10785.17 188.45 o -3 11 0 13515.48 13417.51 220.79 o -2 11 0 6034.57 6188.10 120.45 o -1 11 0 2374.49 2508.45 67.73 o 0 11 0 582.86 546.56 35.39 o 1 11 0 809.88 774.21 41.26 o 2 11 0 224.97 198.92 26.11 o 3 11 0 3795.86 3887.25 94.46 o 4 11 0 7564.33 7367.32 251.96 o 5 11 0 3517.82 3315.49 131.84 o 6 11 0 988.26 1083.27 67.25 o 7 11 0 73.22 102.79 30.32 o 8 11 0 140.65 176.80 39.33 o -9 12 0 2448.82 2222.72 197.59 o -8 12 0 2658.46 2730.15 189.90 o -7 12 0 3858.94 3749.52 123.52 o -6 12 0 3699.04 3919.06 150.89 o -5 12 0 6314.10 6066.82 149.80 o -4 12 0 2773.41 2841.68 81.47 o -3 12 0 81.70 84.32 23.10 o -2 12 0 3115.32 3243.16 82.88 o -1 12 0 2717.60 2809.06 77.13 o 0 12 0 3418.49 3425.54 84.86 o 1 12 0 1583.39 1596.15 58.97 o 2 12 0 750.98 765.19 45.44 o 3 12 0 416.38 437.27 65.37 o 4 12 0 325.66 380.53 44.69 o 5 12 0 34.29 38.59 33.29 o 6 12 0 667.98 671.19 106.10 o 7 12 0 2490.48 2332.78 137.62 o -8 13 0 1010.32 1112.04 97.20 o -7 13 0 201.29 237.30 110.33 o -6 13 0 374.66 537.31 81.39 o -5 13 0 2294.01 2219.20 101.95 o -4 13 0 3348.19 3297.14 114.99 o -3 13 0 5262.84 5239.34 138.92 o -2 13 0 7094.47 7033.74 149.92 o -1 13 0 3081.03 2900.68 80.80 o 0 13 0 38.23 37.35 21.44 o 1 13 0 409.86 363.15 35.03 o 2 13 0 2182.46 2168.19 98.20 o 3 13 0 880.66 889.26 93.40 o 4 13 0 3171.69 3156.98 109.95 o 5 13 0 4082.62 4174.91 133.14 o 6 13 0 4581.44 4469.89 175.40 o -7 14 0 5017.14 4789.68 284.47 o -6 14 0 2159.23 2227.48 97.26 o -5 14 0 112.41 180.64 39.71 o -4 14 0 215.62 258.75 50.48 o -3 14 0 91.73 78.82 32.38 o -2 14 0 111.47 168.60 46.63 o -1 14 0 1697.41 1715.60 96.84 o 0 14 0 3128.15 3059.77 101.19 o 1 14 0 1369.55 1502.49 77.60 o 2 14 0 2464.71 2526.90 94.88 o 3 14 0 1295.20 1243.55 76.07 o 4 14 0 197.73 261.59 46.13 o 5 14 0 0.91 34.13 39.21 o -6 15 0 13.11 58.43 64.58 o -5 15 0 205.85 187.30 41.85 o -4 15 0 462.93 518.55 55.42 o -3 15 0 1447.46 1457.43 82.21 o -2 15 0 2528.39 2614.03 97.97 o -1 15 0 2039.86 2116.56 88.24 o 0 15 0 360.98 310.22 61.16 o 1 15 0 167.99 254.82 72.20 o 2 15 0 255.95 297.64 46.18 o 3 15 0 3837.43 3863.08 128.07 o -3 16 0 2.48 -3.68 39.47 o -2 16 0 190.21 145.33 39.67 o -1 16 0 1021.54 1045.24 86.71 o 0 16 0 3655.84 4007.18 127.17 o 1 16 0 7787.50 7997.98 195.15 o 1 -16 1 864.35 803.48 79.28 o 2 -16 1 519.34 475.39 65.67 o -2 -15 1 3094.17 3058.75 110.42 o -1 -15 1 4379.39 4622.62 133.46 o 0 -15 1 4005.29 3940.34 120.90 o 1 -15 1 1788.24 1826.41 105.19 o 2 -15 1 235.58 232.48 58.47 o 3 -15 1 18.43 16.37 29.29 o 4 -15 1 458.33 388.43 49.16 o 5 -15 1 728.60 664.65 75.56 o -4 -14 1 2141.88 2205.60 101.15 o -3 -14 1 2168.70 2207.37 94.21 o -2 -14 1 64.89 84.14 32.44 o -1 -14 1 280.48 290.23 41.18 o 0 -14 1 427.44 505.25 48.65 o 1 -14 1 1503.86 1606.68 65.58 o 2 -14 1 3097.52 3061.56 194.82 o 3 -14 1 1827.16 1795.54 78.69 o 4 -14 1 1811.99 1847.12 82.12 o 5 -14 1 486.54 504.28 66.49 o 6 -14 1 740.98 688.83 76.91 o 7 -14 1 28.08 20.76 61.51 o -5 -13 1 273.72 356.22 54.31 o -4 -13 1 9.43 22.64 31.84 o -3 -13 1 274.32 298.00 42.98 o -2 -13 1 233.74 258.54 33.81 o -1 -13 1 859.05 982.92 52.92 o 0 -13 1 3692.06 3841.90 94.22 o 1 -13 1 4025.12 4161.33 98.86 o 2 -13 1 1296.17 1377.65 57.77 o 3 -13 1 10.57 2.83 20.50 o 4 -13 1 349.16 350.77 42.00 o 5 -13 1 1228.84 1295.48 74.72 o 6 -13 1 6202.71 5933.86 153.85 o 7 -13 1 2987.52 3123.04 266.02 o 8 -13 1 5552.09 5605.61 280.63 o -6 -12 1 1315.14 1302.26 83.71 o -5 -12 1 4474.19 4343.25 132.42 o -4 -12 1 2651.11 2702.50 98.51 o -3 -12 1 2780.67 2661.98 80.97 o -2 -12 1 2115.31 2180.79 76.57 o -1 -12 1 426.70 390.29 33.56 o 0 -12 1 328.27 321.86 31.15 o 1 -12 1 2402.21 2418.05 69.10 o 2 -12 1 7301.31 7366.11 139.60 o 3 -12 1 14001.70 14291.35 235.35 o 4 -12 1 10978.87 10978.79 193.56 o 5 -12 1 6407.30 6404.37 153.33 o 6 -12 1 1047.49 1162.10 126.76 o 7 -12 1 3.56 -7.05 33.13 o 8 -12 1 308.81 364.27 64.38 o 9 -12 1 2160.01 2108.16 192.21 o -7 -11 1 2589.12 2557.24 217.58 o -6 -11 1 1722.97 1810.34 92.55 o -5 -11 1 84.95 77.32 33.06 o -4 -11 1 311.42 325.88 41.46 o -3 -11 1 3011.43 2997.80 82.07 o -2 -11 1 1425.77 1498.58 88.56 o -1 -11 1 4292.16 4308.25 94.54 o 0 -11 1 4274.96 4302.91 93.38 o 1 -11 1 3875.17 3769.36 85.15 o 2 -11 1 478.78 518.39 34.39 o 3 -11 1 484.58 540.50 36.13 o 4 -11 1 800.90 891.28 47.25 o 5 -11 1 3084.83 3191.84 84.54 o 6 -11 1 3991.49 3962.40 114.60 o 7 -11 1 1767.43 1644.89 80.01 o 8 -11 1 1960.22 1880.58 152.23 o 9 -11 1 1264.99 1332.40 154.54 o -8 -10 1 194.67 150.98 55.79 o -7 -10 1 35.03 23.00 26.03 o -6 -10 1 991.00 1007.65 70.44 o -5 -10 1 4549.69 4590.88 128.75 o -4 -10 1 9161.51 8905.45 166.28 o -3 -10 1 4523.08 4469.73 106.62 o -2 -10 1 2370.92 2231.45 63.55 o -1 -10 1 499.06 480.52 31.77 o 0 -10 1 320.29 349.75 27.63 o 1 -10 1 1379.73 1418.95 46.63 o 2 -10 1 9503.92 9375.92 215.29 o 3 -10 1 15322.13 15225.75 239.50 o 4 -10 1 15020.82 15152.26 242.27 o 5 -10 1 12086.89 11863.12 201.99 o 6 -10 1 416.84 405.92 41.87 o 7 -10 1 11.44 16.84 50.74 o 8 -10 1 344.42 386.67 62.89 o 9 -10 1 870.91 824.96 119.17 o 10 -10 1 2263.86 2068.95 187.60 o -9 -9 1 1220.25 1135.79 73.96 o -8 -9 1 2962.48 3000.19 156.89 o -7 -9 1 2753.76 2849.98 84.36 o -6 -9 1 2290.84 2250.70 69.07 o -5 -9 1 556.62 537.30 33.26 o -4 -9 1 98.66 93.95 23.14 o -3 -9 1 4014.25 3830.59 87.16 o -2 -9 1 12249.72 12096.49 196.31 o -1 -9 1 19364.74 19333.27 290.08 o 0 -9 1 10123.84 10089.00 163.70 o 1 -9 1 4614.25 4611.39 78.82 o 2 -9 1 2212.46 2202.61 49.55 o 3 -9 1 633.90 709.63 39.29 o 4 -9 1 23.02 66.00 16.46 o 5 -9 1 5455.44 5474.82 125.08 o 6 -9 1 7429.16 7613.46 169.56 o 7 -9 1 4462.99 4293.00 170.48 o 8 -9 1 1534.13 1595.39 85.32 o 9 -9 1 89.05 165.68 65.74 o 10 -9 1 42.51 58.73 47.55 o -9 -8 1 29.61 45.47 35.12 o -8 -8 1 1.76 -23.39 28.69 o -7 -8 1 2853.30 2837.85 87.56 o -6 -8 1 4529.33 4454.22 111.18 o -5 -8 1 1721.85 1794.01 51.89 o -4 -8 1 5933.04 5874.06 99.08 o -3 -8 1 11789.96 11413.31 142.60 o -2 -8 1 7494.34 7598.88 131.71 o -1 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