data_3 # MICHA in P2(1)2(1)2(1) (#19 in standard _audit_creation_date 05-11-28 _audit_creation_method CRYSTALS _cell_length_a 7.18471(11) _cell_angle_alpha 90 _cell_length_b 11.04142(15) _cell_angle_beta 90 _cell_length_c 32.6727(5) _cell_angle_gamma 90 # NOTE Fc on scale of Fo, 5.88276 # Status flags: # o - used in refinement # < - excluded by I/sigmaI cutoff # x - excluded for another reason loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 2 0 0 428399.97 454059.06 931.71 o 4 0 0 21258.90 20394.59 334.79 o 6 0 0 -195.69 27.63 354.38 o 1 1 0 95215.20 103718.48 435.76 o 2 1 0 206248.00 208522.89 796.50 o 3 1 0 8171.50 8252.07 231.66 o 4 1 0 58433.04 53218.88 518.66 o 5 1 0 39932.14 39755.07 433.89 o 6 1 0 2486.02 2945.30 291.31 o 7 1 0 2605.19 2692.94 313.97 o 8 1 0 201.70 6.72 212.90 o 0 2 0 999999.00 1084595.12 1320.17 o 1 2 0 47904.70 51605.03 389.92 o 2 2 0 14925.30 14376.03 288.59 o 3 2 0 9716.60 9873.09 235.34 o 4 2 0 521.48 1129.58 354.10 o 5 2 0 30174.77 29093.42 410.74 o 6 2 0 1688.20 2249.00 349.27 o 7 2 0 6696.20 6580.37 340.15 o 8 2 0 68.91 138.31 177.40 o 1 3 0 226947.02 228016.69 942.26 o 2 3 0 38256.85 39379.91 399.80 o 3 3 0 30719.38 29865.88 375.81 o 4 3 0 51506.70 52576.98 479.10 o 5 3 0 2671.66 2927.05 286.56 o 6 3 0 1208.60 529.94 395.38 o 7 3 0 7381.49 7467.05 361.47 o 8 3 0 178.76 0.18 169.67 o 0 4 0 554763.00 582100.62 1425.08 o 1 4 0 285139.50 276120.16 1035.60 o 2 4 0 20693.05 23027.91 343.09 o 3 4 0 19136.15 17598.92 290.46 o 4 4 0 3679.14 2834.31 377.58 o 5 4 0 -40.98 4.21 671.56 o 6 4 0 4080.69 4980.92 435.76 o 7 4 0 1427.56 1191.51 407.42 o 8 4 0 128.75 80.44 167.90 o 1 5 0 5422.02 5489.23 246.77 o 2 5 0 24230.15 25165.71 410.03 o 3 5 0 21261.70 20409.66 419.33 o 4 5 0 1726.60 1583.59 467.75 o 5 5 0 1627.03 457.88 233.17 o 6 5 0 6369.03 7858.64 505.89 o 7 5 0 2880.42 2041.24 168.16 o 8 5 0 1678.77 1057.63 157.56 o 0 6 0 1355.45 2372.05 287.01 o 1 6 0 27756.60 26547.62 405.15 o 2 6 0 4181.53 4058.18 258.51 o 3 6 0 4855.57 4376.96 344.54 o 4 6 0 3164.21 2694.32 260.90 o 6 6 0 1666.55 1.40 228.08 o 7 6 0 1541.00 1251.04 160.39 o 1 7 0 39393.56 40511.23 519.95 o 2 7 0 23534.92 21123.45 392.94 o 3 7 0 15922.35 15040.68 295.62 o 4 7 0 1114.31 1326.88 266.46 o 5 7 0 2962.08 3049.47 414.61 o 6 7 0 2796.80 2346.60 172.78 o 7 7 0 130.88 10.12 164.95 o 0 8 0 1555.35 1438.43 254.21 o 1 8 0 38050.60 35319.75 402.06 o 2 8 0 108.91 109.54 279.15 o 3 8 0 6294.07 6544.47 249.58 o 4 8 0 1273.24 485.99 283.69 o 5 8 0 796.38 1112.67 440.49 o 6 8 0 925.87 654.17 194.05 o 1 9 0 2499.30 2126.22 304.19 o 2 9 0 8846.74 9654.86 288.39 o 3 9 0 -17.56 40.11 265.44 o 4 9 0 2721.47 1116.63 190.63 o 5 9 0 527.23 183.36 156.06 o 0 10 0 2855.70 2465.82 299.83 o 1 10 0 4413.09 4909.65 333.14 o 2 10 0 106.25 40.71 268.26 o 3 10 0 817.21 1107.27 293.83 o 4 10 0 1819.35 2207.90 177.96 o 5 10 0 799.53 974.52 139.39 o 1 11 0 277.92 153.80 309.39 o 2 11 0 4239.00 4747.22 333.60 o 3 11 0 230.09 60.23 177.43 o 4 11 0 477.18 96.95 163.63 o 0 12 0 232.88 260.18 243.99 o 1 12 0 -61.74 16.23 188.55 o 2 12 0 1850.14 1667.07 207.59 o 3 12 0 1148.36 1148.15 189.85 o 1 13 0 59.78 22.77 152.43 o 2 13 0 246.13 294.20 142.79 o 1 0 1 160732.02 179647.73 402.94 o 2 0 1 116626.00 110696.02 488.75 o 3 0 1 10489.50 11612.39 226.40 o 4 0 1 1405.77 1546.29 247.04 o 5 0 1 5026.04 4905.86 279.42 o 6 0 1 817.55 1172.01 300.40 o 7 0 1 6242.62 5962.96 292.87 o 8 0 1 1442.47 1465.97 236.71 o -8 1 1 844.99 754.82 214.55 o -7 1 1 2292.65 2201.23 303.00 o -6 1 1 1998.30 2243.87 317.96 o -5 1 1 9496.75 8615.71 273.30 o -4 1 1 9066.62 9020.55 320.13 o -3 1 1 22434.90 22380.75 306.17 o -2 1 1 22864.70 23458.41 290.78 o -1 1 1 393370.97 410907.38 866.19 o 0 1 1 176146.00 185114.88 414.01 o 1 1 1 405134.03 409986.03 903.56 o 2 1 1 22461.80 23745.11 291.25 o 3 1 1 23076.13 22531.06 314.23 o 4 1 1 8916.03 8920.88 319.75 o 5 1 1 9214.77 8597.89 300.93 o 6 1 1 2296.04 2261.24 302.26 o 7 1 1 2093.96 2209.06 328.31 o 8 1 1 850.68 769.65 200.22 o -8 2 1 148.22 62.46 188.44 o -7 2 1 4059.64 4129.90 353.28 o -6 2 1 313.44 807.91 363.34 o -5 2 1 16865.17 16768.03 328.53 o -4 2 1 38420.10 34872.49 473.21 o -3 2 1 46510.75 47995.97 417.08 o -2 2 1 7931.61 7713.35 234.61 o -1 2 1 420476.03 435993.97 1096.74 o 0 2 1 597107.50 625503.94 1038.96 o 1 2 1 419066.97 435021.00 1108.54 o 2 2 1 7504.90 7728.03 234.04 o 3 2 1 46787.77 47552.59 426.70 o 4 2 1 38379.55 35109.41 451.65 o 5 2 1 16997.20 16798.33 328.16 o 6 2 1 555.25 801.71 329.35 o 7 2 1 3462.59 4141.73 449.29 o 8 2 1 70.17 71.60 175.67 o -8 3 1 375.79 158.99 174.58 o -7 3 1 2218.62 2089.38 378.68 o -6 3 1 17497.20 16390.97 403.38 o -5 3 1 7517.03 8316.11 348.63 o -4 3 1 5772.60 5719.05 334.11 o -3 3 1 53425.90 52894.51 496.99 o -2 3 1 9661.70 10133.97 235.96 o -1 3 1 127572.49 134037.12 594.76 o 0 3 1 34321.50 36834.66 327.03 o 1 3 1 125546.00 134167.95 713.04 o 2 3 1 11111.80 10356.61 295.62 o 3 3 1 52798.20 52955.69 476.65 o 4 3 1 5880.20 5739.71 347.22 o 5 3 1 7505.46 8508.28 300.98 o 6 3 1 16523.20 16501.81 391.08 o 7 3 1 1939.11 2093.07 366.43 o 8 3 1 352.79 169.75 171.95 o -8 4 1 306.03 151.40 172.59 o -7 4 1 548.37 559.74 184.40 o -6 4 1 4198.28 4786.39 447.12 o -5 4 1 9310.67 9142.10 371.36 o -4 4 1 46009.94 43068.65 555.68 o -3 4 1 25814.56 24560.96 389.93 o -2 4 1 14315.25 13825.88 299.43 o -1 4 1 40411.55 39810.39 338.62 o 0 4 1 53841.14 51737.48 438.42 o 1 4 1 39204.94 40239.36 408.89 o 2 4 1 14636.77 13969.95 281.03 o 3 4 1 25880.43 24463.12 395.50 o 4 4 1 46048.88 43139.84 565.98 o 5 4 1 8451.65 9247.79 601.38 o 6 4 1 4261.49 4801.32 434.97 o 7 4 1 456.62 563.65 411.14 o 8 4 1 467.99 158.90 165.58 o -8 5 1 3420.53 2639.84 157.92 o -7 5 1 5751.02 5988.05 177.95 o -6 5 1 740.83 814.04 218.14 o -5 5 1 6625.01 5496.76 445.29 o -4 5 1 56690.44 57372.40 616.22 o -3 5 1 17251.15 16081.81 319.12 o -2 5 1 27920.95 26870.68 429.08 o -1 5 1 72108.00 71814.88 545.82 o 0 5 1 30405.18 26632.33 373.87 o 1 5 1 71698.56 72298.62 564.14 o 2 5 1 28034.95 27033.43 435.68 o 3 5 1 16799.30 16169.39 362.96 o 4 5 1 57315.73 56857.56 620.51 o 5 5 1 5788.14 5507.77 349.80 o 6 5 1 1192.13 793.03 511.26 o 7 5 1 5119.82 5972.76 167.30 o 8 5 1 3092.04 2614.08 160.72 o -7 6 1 3323.35 2948.38 159.91 o -6 6 1 1845.35 2805.14 216.27 o -5 6 1 263.41 80.48 219.40 o -4 6 1 3423.94 4304.78 505.11 o -3 6 1 12005.13 11611.73 381.46 o -2 6 1 40265.70 38950.24 552.77 o -1 6 1 15834.27 15434.17 323.57 o 0 6 1 70677.77 65887.67 580.54 o 1 6 1 15887.10 15578.64 325.74 o 2 6 1 39922.30 38725.51 509.02 o 3 6 1 11729.85 11541.92 331.69 o 4 6 1 3754.37 4297.90 474.07 o 5 6 1 151.34 83.07 378.93 o 7 6 1 3461.50 2930.18 165.77 o -7 7 1 941.54 807.38 161.83 o -5 7 1 2471.81 2780.02 194.28 o -4 7 1 4887.15 5034.03 288.92 o -3 7 1 4465.76 3744.15 408.71 o -2 7 1 10436.93 9674.97 240.67 o -1 7 1 22415.30 23022.65 412.37 o 0 7 1 619.79 829.84 398.06 o 1 7 1 21516.60 22908.47 401.11 o 2 7 1 10160.09 9695.68 351.10 o 3 7 1 3830.96 3783.90 389.47 o 4 7 1 4932.63 5092.07 263.08 o 5 7 1 3122.33 2791.96 394.50 o 6 7 1 3853.03 3553.26 198.78 o 7 7 1 883.50 798.18 166.19 o -5 8 1 263.95 268.81 180.23 o -4 8 1 7945.17 8356.14 276.92 o -3 8 1 3353.56 3551.37 253.14 o -2 8 1 1874.18 1635.22 438.45 o -1 8 1 13442.83 12211.32 375.76 o 0 8 1 5479.35 5288.73 256.08 o 1 8 1 12872.50 12326.78 289.71 o 2 8 1 2191.93 1663.37 280.36 o 3 8 1 3591.90 3544.57 279.14 o 4 8 1 6866.98 8245.59 263.18 o 5 8 1 344.48 269.55 429.71 o 6 8 1 130.99 95.41 204.72 o -6 9 1 141.89 99.27 212.44 o -5 9 1 1042.13 1034.60 171.47 o -4 9 1 7988.01 8455.98 305.78 o -3 9 1 540.60 634.80 274.58 o -2 9 1 3609.94 3945.78 257.83 o -1 9 1 17521.26 18228.88 332.23 o 0 9 1 20394.03 21296.29 343.93 o 1 9 1 17421.62 18263.69 322.52 o 2 9 1 3392.21 3896.44 286.27 o 3 9 1 878.27 644.92 301.75 o 4 9 1 6980.50 8401.14 322.66 o 5 9 1 824.45 1022.04 170.87 o -4 10 1 180.79 520.93 177.16 o -3 10 1 583.61 736.00 294.44 o -2 10 1 1438.12 1277.33 312.73 o -1 10 1 4740.04 4991.87 342.35 o 0 10 1 1564.84 2001.40 302.80 o 1 10 1 4628.48 5014.70 281.32 o 2 10 1 1857.31 1275.89 302.34 o 3 10 1 868.85 751.77 278.06 o 4 10 1 682.89 512.38 176.54 o 5 10 1 1421.14 1066.87 153.28 o -4 11 1 780.37 796.80 167.09 o -3 11 1 806.81 1022.98 171.87 o -2 11 1 562.46 129.11 355.00 o -1 11 1 706.41 618.55 300.00 o 0 11 1 3256.45 3304.74 355.64 o 1 11 1 708.23 627.71 308.71 o 2 11 1 467.57 125.76 363.31 o 3 11 1 848.51 1039.16 170.34 o 4 11 1 935.07 809.38 160.00 o -3 12 1 495.21 168.75 180.44 o -2 12 1 266.10 158.90 200.15 o 0 12 1 253.09 112.98 242.28 o 1 12 1 15.13 3.15 220.01 o 2 12 1 113.56 164.60 201.61 o 3 12 1 311.09 175.95 197.10 o -2 13 1 679.19 577.83 148.50 o -1 13 1 94.99 117.83 146.03 o 0 13 1 508.54 410.86 166.81 o 2 13 1 814.30 589.28 149.44 o 1 0 2 342304.00 339821.75 621.34 o 2 0 2 83171.35 81693.27 436.90 o 3 0 2 38347.46 42298.72 364.87 o 4 0 2 878.93 1049.31 244.75 o 5 0 2 1270.95 1314.18 278.45 o 6 0 2 2127.88 2834.14 293.83 o 7 0 2 6602.34 5940.49 255.67 o 8 0 2 446.46 289.74 226.52 o -8 1 2 783.07 496.49 226.54 o -7 1 2 3129.64 3101.73 242.11 o -6 1 2 11060.70 11271.73 310.88 o -5 1 2 2904.74 2533.26 283.45 o -4 1 2 1592.51 1905.70 324.46 o -3 1 2 6971.66 7270.09 225.20 o -2 1 2 1088.67 965.26 172.07 o -1 1 2 237724.98 244835.94 688.57 o 0 1 2 57392.50 57579.88 261.63 o 1 1 2 246223.00 245371.75 736.20 o 2 1 2 839.61 876.17 179.77 o 3 1 2 6813.97 7394.99 225.14 o 4 1 2 1784.70 1983.30 327.48 o 5 1 2 2495.82 2506.42 298.72 o 6 1 2 11429.32 11351.85 334.56 o 7 1 2 3062.27 3107.73 327.04 o 8 1 2 667.76 480.87 198.78 o -8 2 2 737.95 347.23 205.08 o -7 2 2 2743.97 3126.28 194.77 o -6 2 2 3270.42 3780.23 358.69 o -5 2 2 744.44 814.14 296.42 o -4 2 2 7028.23 6892.23 262.78 o -3 2 2 42163.90 42486.60 420.72 o -2 2 2 197299.02 197921.83 901.16 o -1 2 2 685889.00 718023.31 1405.49 o 0 2 2 205736.00 211091.17 637.77 o 1 2 2 698203.94 715644.94 1458.62 o 2 2 2 200867.98 198201.06 931.37 o 3 2 2 43316.62 42995.36 415.35 o 4 2 2 6438.36 7018.95 321.02 o 5 2 2 745.72 827.65 304.76 o 6 2 2 3587.05 3814.60 300.83 o 7 2 2 3103.95 3124.73 339.75 o 8 2 2 575.61 350.03 182.54 o -8 3 2 1119.22 925.13 183.82 o -7 3 2 721.63 493.94 187.04 o -6 3 2 613.68 330.74 347.00 o -5 3 2 4654.96 4501.09 324.39 o -4 3 2 3216.58 2898.56 364.69 o -3 3 2 26228.00 23666.70 306.72 o -2 3 2 71706.09 67372.88 627.84 o -1 3 2 270264.00 272157.47 1031.29 o 0 3 2 289680.00 292321.47 909.46 o 1 3 2 272326.00 273049.88 1053.22 o 2 3 2 72260.44 67653.48 544.60 o 3 3 2 24120.45 23623.55 377.03 o 4 3 2 3230.94 2948.74 354.72 o 5 3 2 5358.77 4470.86 319.56 o 6 3 2 957.22 336.89 309.96 o 7 3 2 518.53 487.93 382.52 o 8 3 2 1181.12 908.61 176.44 o -8 4 2 988.57 881.92 178.61 o -7 4 2 1649.32 1529.94 170.73 o -6 4 2 8545.47 9482.26 446.68 o -5 4 2 1366.43 1444.97 603.33 o -4 4 2 6013.99 6296.66 388.24 o -3 4 2 16222.20 13459.28 274.74 o -2 4 2 40705.15 41372.75 459.01 o -1 4 2 30829.96 32932.47 348.24 o 0 4 2 1689.42 2075.42 197.53 o 1 4 2 32431.25 32987.86 307.55 o 2 4 2 41278.75 41220.77 470.58 o 3 4 2 15197.30 13365.06 326.22 o 4 4 2 5533.94 6057.38 382.05 o 5 4 2 1699.84 1433.33 680.56 o 6 4 2 8717.03 9437.15 375.08 o 7 4 2 1610.89 1548.83 414.73 o 8 4 2 636.21 864.13 158.07 o -8 5 2 897.94 437.73 166.88 o -7 5 2 1373.12 1074.43 170.57 o -6 5 2 281.89 696.59 570.39 o -5 5 2 1639.16 1609.95 367.32 o -4 5 2 2742.23 2524.72 422.92 o -3 5 2 13965.30 13881.81 270.61 o -2 5 2 47074.20 46681.43 434.84 o -1 5 2 27225.10 25351.55 354.83 o 0 5 2 171347.00 168590.28 797.46 o 1 5 2 26198.53 24996.16 364.06 o 2 5 2 48896.97 46836.29 512.61 o 3 5 2 14473.90 13812.11 374.66 o 4 5 2 2318.98 2495.95 375.32 o 5 5 2 1975.52 1628.39 351.08 o 6 5 2 436.05 688.90 511.60 o 7 5 2 1838.92 1074.44 178.63 o 8 5 2 762.14 432.62 156.46 o -7 6 2 1706.67 1095.33 175.31 o -5 6 2 1425.78 1668.11 222.22 o -4 6 2 21513.55 21043.26 599.23 o -3 6 2 1271.96 1671.56 357.38 o -2 6 2 2953.40 2935.36 342.34 o -1 6 2 40225.76 36144.85 474.27 o 0 6 2 1452.51 1762.37 298.31 o 1 6 2 39982.94 36297.39 481.81 o 2 6 2 3026.89 2986.65 321.71 o 3 6 2 1587.81 1657.65 356.94 o 4 6 2 20773.02 21006.84 434.25 o 5 6 2 1126.67 1684.73 228.20 o 6 6 2 2325.17 1474.82 223.55 o 7 6 2 1753.22 1125.67 167.21 o -7 7 2 6.82 107.47 172.30 o -5 7 2 1005.57 1369.08 191.24 o -4 7 2 8347.83 7547.84 276.11 o -3 7 2 4367.34 5006.61 410.27 o -2 7 2 15171.08 15830.16 363.45 o -1 7 2 279.14 458.78 365.49 o 0 7 2 12987.93 14299.44 378.34 o 1 7 2 292.62 410.73 360.90 o 2 7 2 15514.64 15916.54 368.97 o 3 7 2 4355.72 5010.63 394.72 o 4 7 2 8102.85 7494.99 243.13 o 5 7 2 1758.70 1326.81 391.07 o 6 7 2 1062.02 1027.44 195.23 o 7 7 2 147.75 102.40 176.43 o -5 8 2 838.51 768.66 192.94 o -4 8 2 903.35 262.25 289.18 o -3 8 2 7452.79 7605.51 248.53 o -2 8 2 13108.52 13393.63 471.68 o -1 8 2 2531.42 2608.84 403.40 o 0 8 2 1383.32 1370.31 272.63 o 1 8 2 2459.81 2602.75 270.17 o 2 8 2 13309.60 13257.48 468.32 o 3 8 2 6982.21 7557.03 274.86 o 4 8 2 1483.92 251.82 271.81 o 5 8 2 890.57 775.94 415.27 o 6 8 2 353.69 366.64 195.88 o -4 9 2 1126.55 1092.15 373.02 o -3 9 2 7479.58 7122.40 259.31 o -2 9 2 554.52 208.06 284.81 o -1 9 2 1126.25 993.32 319.72 o 0 9 2 975.65 669.70 281.59 o 1 9 2 1435.27 1010.16 265.74 o 2 9 2 823.30 213.63 282.96 o 3 9 2 7257.24 7110.83 271.97 o 4 9 2 1924.38 1086.04 307.95 o 5 9 2 683.92 326.51 162.95 o -4 10 2 57.99 18.70 182.77 o -3 10 2 2932.66 2864.41 322.86 o -2 10 2 8265.18 7766.54 276.67 o -1 10 2 2294.11 2439.89 307.19 o 0 10 2 9048.75 8249.62 305.18 o 1 10 2 2295.33 2407.40 359.89 o 2 10 2 7876.38 7767.51 309.35 o 3 10 2 2621.53 2887.59 298.04 o 4 10 2 133.21 18.50 177.60 o 5 10 2 1949.17 1667.95 154.42 o -4 11 2 292.10 118.37 184.30 o -3 11 2 1002.78 843.31 177.48 o -2 11 2 2354.40 2860.54 353.52 o -1 11 2 2154.49 2304.23 302.43 o 0 11 2 178.61 37.94 355.16 o 1 11 2 2048.10 2319.44 358.51 o 2 11 2 2438.91 2900.46 311.20 o 3 11 2 786.33 843.93 175.75 o 4 11 2 282.63 123.75 166.41 o -3 12 2 56.67 6.43 187.10 o -2 12 2 41.69 250.43 158.35 o -1 12 2 256.64 377.50 204.27 o 0 12 2 1716.35 1639.28 213.14 o 1 12 2 246.25 367.11 217.46 o 2 12 2 209.09 254.04 217.36 o 3 12 2 397.56 5.35 208.15 o -2 13 2 252.79 70.68 154.05 o -1 13 2 747.86 575.26 207.59 o 0 13 2 187.05 270.40 164.47 o 1 13 2 949.72 573.47 157.53 o 2 0 3 539128.50 529628.31 1128.71 o 3 0 3 1011.45 1673.48 232.67 o 4 0 3 1643.24 1449.63 249.45 o 5 0 3 -32.95 20.32 279.18 o 6 0 3 128.67 60.76 279.34 o 7 0 3 3134.15 2891.69 246.83 o 8 0 3 210.92 2.18 223.56 o -8 1 3 848.03 581.32 243.37 o -7 1 3 531.43 438.56 324.30 o -6 1 3 3688.78 4397.43 286.95 o -5 1 3 7144.92 7575.30 284.65 o -4 1 3 37321.04 37353.67 424.57 o -3 1 3 57588.44 57127.88 413.47 o -2 1 3 104778.99 106261.30 576.59 o -1 1 3 50577.70 52754.97 338.57 o 0 1 3 8014.30 6100.35 121.11 o 3 1 3 55866.30 57147.53 445.40 o 4 1 3 37368.64 37581.35 445.19 o 5 1 3 7337.07 7688.78 302.69 o 6 1 3 3789.33 4424.57 284.98 o 7 1 3 293.75 436.53 330.39 o 8 1 3 942.26 587.08 197.30 o -8 2 3 1176.96 949.89 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