# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' MOWMO 100192' _shelx_refln_list_code 4 _shelx_F_calc_maximum 431.65 _exptl_crystal_F_000 1688.00 _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 28200.21 30941.77 294.32 o 4 0 0 11564.98 12437.20 348.33 o 6 0 0 36769.02 36839.04 515.74 o 8 0 0 288.89 218.72 801.96 o 10 0 0 17671.57 19325.45 599.45 o 12 0 0 2155.75 2216.88 556.24 o 14 0 0 13990.46 13930.41 737.16 o 16 0 0 2920.98 1693.04 718.26 o 18 0 0 3253.11 3275.36 826.27 o 1 1 0 1487.65 1598.53 129.61 o 2 1 0 155407.44 161567.42 1301.50 o 3 1 0 9496.52 10325.63 288.92 o 4 1 0 2334.05 2322.19 302.42 o 5 1 0 22912.32 24056.22 434.73 o 6 1 0 7891.36 7520.10 361.83 o 7 1 0 15004.34 16098.69 437.43 o 8 1 0 56524.38 59574.87 715.56 o 9 1 0 19110.87 18607.19 548.14 o 10 1 0 4067.85 4368.95 486.04 o 11 1 0 6355.59 6931.45 558.94 o 12 1 0 9153.42 9048.42 615.65 o 13 1 0 1609.10 1895.55 577.85 o 14 1 0 276.88 432.03 1323.11 o 15 1 0 49.09 1266.40 610.25 o 16 1 0 117.94 70.21 666.95 o 17 1 0 688.52 950.48 1606.63 o 18 1 0 24.77 1444.62 1757.84 o 0 2 0 55239.12 54320.24 472.54 o 1 2 0 45388.65 43171.05 434.73 o 2 2 0 67032.92 65050.90 688.56 o 3 2 0 28788.24 30876.97 378.03 o 4 2 0 26285.35 27617.81 418.53 o 5 2 0 13677.33 14332.75 375.33 o 6 2 0 5911.30 5975.58 348.33 o 7 2 0 4030.89 3939.62 353.73 o 8 2 0 1825.01 1266.40 348.33 o 9 2 0 9133.12 10271.62 472.54 o 10 2 0 3265.52 3869.41 456.34 o 11 2 0 15591.38 16752.14 648.05 o 12 2 0 1917.89 1101.69 577.85 o 13 2 0 4587.20 5138.51 610.25 o 14 2 0 4992.88 5519.24 653.45 o 15 2 0 782.79 0.00 1441.92 o 16 2 0 5590.10 5608.35 750.66 o 17 2 0 3215.97 2505.80 793.86 o 18 2 0 2062.96 1409.51 804.66 o 1 3 0 2515.38 2125.07 191.72 o 2 3 0 17521.49 17759.32 307.82 o 3 3 0 947.40 491.44 272.72 o 4 3 0 40321.33 40549.14 477.94 o 5 3 0 25383.20 26977.86 450.94 o 6 3 0 49893.71 52141.17 602.15 o 7 3 0 1580.81 1817.25 315.93 o 8 3 0 6153.61 6210.50 399.63 o 9 3 0 25788.22 27588.11 629.15 o 10 3 0 4880.86 5062.90 518.44 o 11 3 0 17325.80 17427.19 661.55 o 12 3 0 1638.39 1871.25 575.15 o 13 3 0 79.99 -1304.20 1234.00 o 14 3 0 3825.43 3953.12 648.05 o 15 3 0 100.98 145.81 645.35 o 16 3 0 217.79 491.44 664.25 o 17 3 0 222.78 -834.37 1579.63 o 18 3 0 1091.96 1255.60 1701.14 o 0 4 0 10880.04 10082.61 261.92 o 1 4 0 46150.29 41907.35 410.43 o 2 4 0 23075.78 21669.23 353.73 o 3 4 0 21146.56 20078.81 367.23 o 4 4 0 31014.63 31411.61 453.64 o 5 4 0 12442.60 11926.85 372.63 o 6 4 0 7570.63 8211.36 351.03 o 7 4 0 61.06 429.33 747.96 o 8 4 0 4656.20 4641.67 402.33 o 9 4 0 8935.52 9261.74 488.74 o 10 4 0 19.90 305.12 1026.08 o 11 4 0 619.36 591.35 510.34 o 12 4 0 239.84 -243.02 1250.20 o 13 4 0 6193.73 6423.81 653.45 o 14 4 0 169.14 0.00 580.55 o 15 4 0 7504.89 7098.87 761.46 o 16 4 0 3757.87 4285.24 742.56 o 17 4 0 3923.21 3637.19 780.36 o 18 4 0 604.93 1587.73 756.06 o 1 5 0 4598.74 4177.23 251.12 o 2 5 0 1911.44 2017.06 245.72 o 3 5 0 1901.54 1150.29 261.92 o 4 5 0 14816.55 14894.39 364.53 o 5 5 0 38123.91 38634.69 523.84 o 6 5 0 5837.04 5494.94 348.33 o 7 5 0 103299.61 106909.65 1085.49 o 8 5 0 2340.65 2368.09 380.73 o 9 5 0 5591.10 6110.59 469.84 o 10 5 0 350.45 356.43 467.14 o 11 5 0 3850.44 4198.84 553.54 o 12 5 0 22.67 -1306.90 1185.39 o 13 5 0 18241.07 19131.03 783.06 o 14 5 0 1375.08 1428.41 618.35 o 15 5 0 327.47 116.11 650.75 o 16 5 0 23.42 -351.03 1436.51 o 17 5 0 1185.26 -191.72 1509.42 o 18 5 0 130.90 -2165.57 1703.84 o 0 6 0 5555.89 4852.29 272.72 o 1 6 0 52011.57 45520.24 488.74 o 2 6 0 4177.55 3947.72 267.32 o 3 6 0 38554.72 36401.61 483.34 o 4 6 0 2300.32 1509.42 272.72 o 5 6 0 50949.11 50758.66 604.85 o 6 6 0 4345.05 4358.15 326.73 o 7 6 0 2291.47 2738.02 367.23 o 8 6 0 704.39 450.94 885.67 o 9 6 0 15386.49 17427.19 583.25 o 10 6 0 0.06 -1123.29 1034.18 o 11 6 0 57.21 -704.76 1228.60 o 12 6 0 799.20 726.36 1209.70 o 13 6 0 5731.98 6256.40 634.55 o 14 6 0 239.59 315.93 1401.41 o 15 6 0 17224.76 17429.89 847.87 o 16 6 0 34.34 -1798.34 1455.42 o 17 6 0 2695.23 2859.53 764.16 o 1 7 0 1991.14 1747.04 240.32 o 2 7 0 25659.76 23937.41 415.83 o 3 7 0 12277.40 12979.94 351.03 o 4 7 0 23285.06 22176.87 440.14 o 5 7 0 29120.76 28041.74 513.04 o 6 7 0 8890.70 8775.70 407.73 o 7 7 0 30013.36 31508.82 621.05 o 8 7 0 36.46 429.33 896.47 o 9 7 0 12617.07 12685.61 561.64 o 10 7 0 8677.50 8365.27 567.05 o 11 7 0 4222.28 4347.35 558.94 o 12 7 0 147.60 67.51 1247.50 o 13 7 0 4322.37 4792.88 637.25 o 14 7 0 39.54 -629.15 1344.71 o 15 7 0 551.59 1055.78 1344.71 o 16 7 0 621.49 747.96 658.85 o 17 7 0 102.96 -796.56 1647.13 o 0 8 0 3083.85 2692.12 248.42 o 1 8 0 22200.40 20670.15 413.13 o 2 8 0 21180.57 19606.27 413.13 o 3 8 0 35077.43 33760.80 523.84 o 4 8 0 34620.30 31773.44 534.64 o 5 8 0 665.77 -234.92 729.06 o 6 8 0 2578.35 2203.38 364.53 o 7 8 0 459.05 -1055.78 907.27 o 8 8 0 32.76 -399.63 934.27 o 9 8 0 1508.83 1571.53 467.14 o 10 8 0 29.35 -118.81 1036.88 o 11 8 0 8015.66 7552.50 612.95 o 12 8 0 1991.90 1358.21 556.24 o 13 8 0 3063.31 3483.28 618.35 o 14 8 0 461.62 -243.02 1252.90 o 15 8 0 442.27 -702.06 1606.63 o 16 8 0 3220.77 2746.12 720.96 o 17 8 0 3726.72 3680.39 810.06 o 1 9 0 158.42 -467.14 612.95 o 2 9 0 615.74 818.17 245.72 o 3 9 0 44320.54 40284.52 612.95 o 4 9 0 5694.98 5465.24 353.73 o 5 9 0 15061.29 14859.29 472.54 o 6 9 0 18757.47 19190.44 526.54 o 7 9 0 241.77 -445.54 918.07 o 8 9 0 9479.37 8972.82 526.54 o 9 9 0 14343.14 15083.41 621.05 o 10 9 0 5967.26 5008.90 572.45 o 11 9 0 8100.90 8327.47 634.55 o 12 9 0 2508.12 1269.10 1328.51 o 13 9 0 2019.47 1288.00 596.75 o 14 9 0 609.56 -1855.05 1466.22 o 15 9 0 1108.95 1228.60 664.25 o 16 9 0 3.43 -194.42 1528.32 o 0 10 0 65180.35 62580.20 750.66 o 1 10 0 10956.75 10368.83 378.03 o 2 10 0 20709.83 19838.49 475.24 o 3 10 0 1395.42 629.15 310.52 o 4 10 0 5689.29 6061.98 375.33 o 5 10 0 3049.06 2689.42 367.23 o 6 10 0 11069.45 10133.91 507.64 o 7 10 0 992.85 1331.21 391.53 o 8 10 0 13.83 872.17 896.47 o 9 10 0 1989.81 1782.14 488.74 o 10 10 0 1098.64 -64.81 1088.19 o 11 10 0 4853.37 4117.83 588.65 o 12 10 0 4149.84 3907.21 596.75 o 13 10 0 567.41 -245.72 1406.81 o 14 10 0 5867.78 6839.65 699.36 o 15 10 0 454.54 -564.35 1404.11 o 16 10 0 1974.22 1809.14 739.86 o 1 11 0 3218.52 3572.39 321.33 o 2 11 0 33911.75 31697.83 607.55 o 3 11 0 2283.20 2046.76 340.23 o 4 11 0 3980.65 4263.64 388.83 o 5 11 0 637.05 259.22 888.37 o 6 11 0 4789.68 5076.41 464.44 o 7 11 0 349.96 537.34 415.83 o 8 11 0 20933.14 20905.07 702.06 o 9 11 0 311.94 -1169.19 1080.09 o 10 11 0 12144.89 13125.75 653.45 o 11 11 0 4.81 -75.61 1150.29 o 12 11 0 3784.93 4098.93 621.05 o 13 11 0 1.65 -2303.28 1344.71 o 14 11 0 168.05 569.75 1414.91 o 15 11 0 21.20 -450.94 634.55 o 0 12 0 34148.25 31516.92 631.85 o 1 12 0 6.21 399.63 756.06 o 2 12 0 19297.27 18893.41 550.84 o 3 12 0 1186.56 1458.12 369.93 o 4 12 0 1896.26 2378.89 359.13 o 5 12 0 782.01 56.70 845.17 o 6 12 0 3877.63 3785.70 450.94 o 7 12 0 361.66 -677.75 980.18 o 8 12 0 1520.79 1188.10 450.94 o 9 12 0 3394.33 3799.20 537.34 o 10 12 0 1327.57 1406.81 502.24 o 11 12 0 2088.78 2449.10 561.64 o 12 12 0 6920.88 5999.88 680.45 o 13 12 0 1119.73 612.95 604.85 o 14 12 0 4525.77 4147.53 704.76 o 15 12 0 206.56 210.62 1520.22 o 1 13 0 393.72 602.15 815.47 o 2 13 0 158.00 167.41 742.56 o 3 13 0 2567.81 2762.32 399.63 o 4 13 0 16273.16 15955.58 583.25 o 5 13 0 129.97 -191.72 391.53 o 6 13 0 11433.43 11802.64 561.64 o 7 13 0 561.13 1107.09 434.73 o 8 13 0 2864.51 3086.35 486.04 o 9 13 0 10098.78 10204.12 631.85 o 10 13 0 10321.64 10109.61 688.56 o 11 13 0 5221.48 5057.50 639.95 o 12 13 0 1930.26 3278.06 596.75 o 13 13 0 973.34 1169.19 1412.21 o 14 13 0 236.75 1452.72 1466.22 o 0 14 0 2049.23 1522.92 383.43 o 1 14 0 5098.40 5278.92 442.84 o 2 14 0 13420.48 13438.97 558.94 o 3 14 0 1068.92 872.17 969.38 o 4 14 0 14661.58 14816.08 596.75 o 5 14 0 239.46 -261.92 885.67 o 6 14 0 1339.65 1277.20 442.84 o 7 14 0 3482.41 4701.08 504.94 o 8 14 0 0.68 -75.61 1080.09 o 9 14 0 262.54 1044.98 1063.89 o 10 14 0 172.13 936.97 1139.49 o 11 14 0 3824.41 4266.34 591.35 o 12 14 0 2599.86 675.05 1439.22 o 13 14 0 2249.58 2106.17 685.85 o 1 15 0 1039.89 1817.25 367.23 o 2 15 0 5899.03 6691.14 488.74 o 3 15 0 1636.42 812.77 953.18 o 4 15 0 11992.04 12115.87 615.65 o 5 15 0 1843.52 3005.34 448.24 o 6 15 0 7390.68 6642.53 591.35 o 7 15 0 10295.61 10387.73 626.45 o 8 15 0 333.86 81.01 1023.38 o 9 15 0 3754.34 4128.63 577.85 o 10 15 0 2324.00 1828.05 607.55 o 11 15 0 1111.94 1155.69 1374.41 o 12 15 0 467.56 345.63 612.95 o 13 15 0 1825.07 858.67 1563.43 o 0 16 0 275.48 -2119.67 931.57 o 1 16 0 7536.50 8138.45 534.64 o 2 16 0 1703.91 2122.37 445.54 o 3 16 0 3579.86 3845.11 467.14 o 4 16 0 1544.70 1657.93 442.84 o 5 16 0 13578.16 14529.86 648.05 o 6 16 0 126.14 -1026.08 1055.78 o 7 16 0 93.49 -1228.60 1109.79 o 8 16 0 94.19 -853.27 1225.90 o 9 16 0 2538.81 2627.31 572.45 o 10 16 0 2.84 -1587.73 1298.80 o 11 16 0 22.04 -1080.09 1320.41 o 12 16 0 30.02 -1134.09 1342.01 o 1 17 0 26.90 -461.74 977.48 o 2 17 0 979.44 1612.03 448.24 o 3 17 0 359.36 396.93 969.38 o 4 17 0 12.83 326.73 928.87 o 5 17 0 3583.45 3321.27 548.14 o 6 17 0 48.79 -170.11 1031.48 o 7 17 0 11762.44 11978.16 702.06 o 8 17 0 25.50 756.06 1209.70 o 9 17 0 1031.51 1261.00 540.04 o 10 17 0 18.75 -693.96 1325.81 o 0 18 0 2709.96 3072.85 480.64 o 1 18 0 4576.13 5049.40 521.14 o 2 18 0 147.36 -67.51 429.33 o 3 18 0 4977.41 6264.50 548.14 o 4 18 0 1924.23 1296.10 518.44 o 5 18 0 2506.15 3078.25 526.54 o 6 18 0 12.29 -180.91 988.28 o 7 18 0 251.26 -845.17 988.28 o 8 18 0 21.78 -583.25 1090.89 o 9 18 0 287.88 -2322.19 1312.31 o 1 19 0 35.13 926.17 1055.78 o 2 19 0 603.83 1026.08 990.98 o 3 19 0 1517.67 756.06 1117.89 o 4 19 0 716.27 1250.20 1250.20 o 5 19 0 2293.96 1887.45 542.74 o 6 19 0 1993.84 2503.10 591.35 o 7 19 0 1079.02 -1603.93 1352.81 o 8 19 0 301.26 216.02 1425.71 o 0 20 0 652.30 1112.49 494.14 o 1 20 0 2434.52 2170.97 537.34 o 2 20 0 727.48 440.14 521.14 o 3 20 0 1388.59 1806.44 558.94 o 4 20 0 793.40 907.27 556.24 o 5 20 0 10.41 1369.01 1239.40 o 1 21 0 63.59 -413.13 1196.20 o -17 0 1 1129.96 372.63 1423.01 o -15 0 1 12627.45 12682.92 761.46 o -13 0 1 119.92 10.80 542.74 o -11 0 1 31020.58 34238.74 742.56 o -9 0 1 5592.14 6491.32 421.23 o -7 0 1 19238.22 20888.87 432.03 o -5 0 1 186324.88 196138.28 1871.25 o -3 0 1 789.06 423.93 499.54 o -1 0 1 17311.21 18882.61 194.42 o 1 0 1 16515.85 17167.97 224.12 o 3 0 1 6753.28 7012.46 340.23 o 5 0 1 6699.97 6893.65 383.43 o 7 0 1 24739.95 24763.68 529.24 o 9 0 1 61020.84 66120.19 874.87 o 11 0 1 1311.58 1044.98 1274.50 o 13 0 1 7609.85 7566.01 675.05 o 15 0 1 22529.93 21004.98 909.97 o 17 0 1 15.61 0.00 1601.23 o -18 1 1 239.25 405.03 1547.22 o -17 1 1 364.22 -537.34 1406.81 o -16 1 1 1674.88 2297.88 642.65 o -15 1 1 7396.95 7479.60 661.55 o -14 1 1 3530.17 3494.08 602.15 o -13 1 1 28203.20 28816.71 810.06 o -12 1 1 19.48 513.04 488.74 o -11 1 1 7205.97 7536.30 523.84 o -10 1 1 4909.82 5141.21 464.44 o -9 1 1 3373.37 3623.69 378.03 o -8 1 1 693.23 108.01 739.86 o -7 1 1 55986.48 59420.95 639.95 o -6 1 1 3383.89 3734.40 302.42 o -5 1 1 4867.77 4927.89 302.42 o -4 1 1 14287.77 16190.50 334.83 o -3 1 1 48385.94 41418.61 475.24 o -2 1 1 97890.48 103323.77 961.28 o -1 1 1 42266.36 47445.50 453.64 o 0 1 1 1659.98 1798.85 99.23 o 1 1 1 79833.42 82491.60 818.17 o 2 1 1 21893.98 21061.68 302.42 o 3 1 1 33786.29 35866.97 445.54 o 4 1 1 1819.22 1482.42 345.63 o 5 1 1 16514.68 18283.16 437.43 o 6 1 1 13393.76 13941.21 437.43 o 7 1 1 75137.65 81017.28 837.07 o 8 1 1 5351.20 5613.75 440.14 o 9 1 1 506.55 280.82 456.34 o 10 1 1 1791.80 2632.71 518.44 o 11 1 1 41.54 1161.09 1215.10 o 12 1 1 42.51 1225.90 1344.71 o 13 1 1 1993.29 1776.74 618.35 o 14 1 1 21.54 148.51 1525.62 o 15 1 1 5258.19 5176.31 750.66 o 16 1 1 366.64 799.26 1544.52 o 17 1 1 10624.30 10409.33 904.57 o 18 1 1 1425.33 2006.26 1833.45 o -18 2 1 948.91 407.73 1514.82 o -17 2 1 1414.53 1825.35 685.85 o -16 2 1 4812.02 4368.95 675.05 o -15 2 1 1796.56 156.61 1441.92 o -14 2 1 2304.42 2449.10 577.85 o -13 2 1 50.05 1236.70 1163.79 o -12 2 1 198.28 588.65 1112.49 o -11 2 1 228.11 -413.13 1082.79 o -10 2 1 5666.70 5700.16 464.44 o -9 2 1 9266.76 9458.86 442.84 o -8 2 1 1326.28 739.86 769.56 o -7 2 1 37295.82 38750.80 553.54 o -6 2 1 9494.06 10595.65 353.73 o -5 2 1 76280.13 81800.34 831.67 o -4 2 1 45270.48 48258.26 475.24 o -3 2 1 62410.98 65040.11 650.75 o -2 2 1 63233.04 66379.41 653.45 o -1 2 1 40687.56 42009.96 434.73 o 0 2 1 103698.25 98004.03 946.43 o 1 2 1 7878.57 7722.62 218.72 o 2 2 1 7245.37 6256.40 275.42 o 3 2 1 78.13 -507.64 712.86 o 4 2 1 75.98 418.53 761.46 o 5 2 1 5608.96 5910.77 375.33 o 6 2 1 45179.83 46081.89 604.85 o 7 2 1 15615.61 15658.55 480.64 o 8 2 1 18302.99 18974.42 556.24 o 9 2 1 11249.79 11894.45 550.84 o 10 2 1 1037.62 -48.60 1182.69 o 11 2 1 11174.01 12105.07 645.35 o 12 2 1 6189.74 6307.70 653.45 o 13 2 1 8812.06 8475.98 731.76 o 14 2 1 1427.66 1047.68 1377.11 o 15 2 1 4415.44 4260.94 731.76 o 16 2 1 2110.17 2592.21 715.56 o 17 2 1 255.12 1096.29 747.96 o 18 2 1 231.99 -712.86 1830.75 o -18 3 1 99.07 -594.05 1625.53 o -17 3 1 1626.86 837.07 683.15 o -16 3 1 4596.85 4933.29 696.66 o -15 3 1 1884.59 1269.10 1436.51 o -14 3 1 6016.60 6280.70 645.35 o -13 3 1 415.20 64.81 1234.00 o -12 3 1 4908.36 5881.07 548.14 o -11 3 1 14470.87 14891.69 602.15 o -10 3 1 13301.24 14114.03 556.24 o -9 3 1 45493.75 48309.57 726.36 o -8 3 1 8605.85 8673.09 391.53 o -7 3 1 5117.18 5106.11 340.23 o -6 3 1 8084.86 8403.07 342.93 o -5 3 1 267.03 -634.55 626.45 o -4 3 1 321.85 -13.50 243.02 o -3 3 1 2712.77 3035.04 256.52 o -2 3 1 33350.53 32351.29 361.83 o -1 3 1 38502.53 37090.17 369.93 o 0 3 1 36032.32 34973.82 250.10 o 1 3 1 60775.97 53699.20 504.94 o 2 3 1 3276.11 3639.89 272.72 o 3 3 1 27905.21 26062.48 415.83 o 4 3 1 24210.12 24040.02 437.43 o 5 3 1 16499.29 15591.05 423.93 o 6 3 1 26772.54 27982.34 518.44 o 7 3 1 216.03 -558.94 791.16 o 8 3 1 65.57 243.02 947.78 o 9 3 1 11149.76 11043.88 556.24 o 10 3 1 148.55 -2241.18 1252.90 o 11 3 1 2481.54 3337.47 572.45 o 12 3 1 18.01 1382.51 1339.31 o 13 3 1 5488.67 4123.23 712.86 o 14 3 1 469.72 151.21 1522.92 o 15 3 1 2642.15 2270.88 747.96 o 16 3 1 2253.69 1949.56 761.46 o 17 3 1 364.89 791.16 1649.83 o 18 3 1 3925.43 3855.91 880.27 o -18 4 1 1362.89 1585.03 731.76 o -17 4 1 666.28 -461.74 1487.82 o -16 4 1 890.23 89.11 1509.42 o -15 4 1 1302.37 -78.31 1366.31 o -14 4 1 1370.47 1166.49 602.15 o -13 4 1 794.67 1009.88 1207.00 o -12 4 1 246.95 -1428.41 1193.50 o -11 4 1 3744.24 5165.51 486.04 o -10 4 1 4005.38 3801.90 467.14 o -9 4 1 34743.00 35486.24 664.25 o -8 4 1 23093.03 25230.82 550.84 o -7 4 1 47950.88 50415.73 631.85 o -6 4 1 77714.93 79092.02 818.17 o -5 4 1 4827.86 5073.71 294.32 o -4 4 1 67966.88 72155.17 715.56 o -3 4 1 8170.69 8141.15 294.32 o -2 4 1 19212.63 18844.81 334.83 o -1 4 1 32499.25 30814.87 372.63 o 0 4 1 101257.38 96465.54 680.66 o 1 4 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