data_I # Maher54 in P2(1)/c _audit_creation_date 09-01-07 _audit_creation_method CRYSTALS _cell_length_a 6.2765(2) _cell_angle_alpha 90 _cell_length_b 14.3552(4) _cell_angle_beta 100.759(4) _cell_length_c 15.4858(6) _cell_angle_gamma 90 # NOTE Fc on scale of Fo, 5.38534 # 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 1 0 0 5131.24 0.00 142.41 x 2 0 0 992952.25 1021472.81 4342.47 o 3 0 0 6998.26 6494.24 101.29 o 4 0 0 7194.84 6816.40 140.57 o 5 0 0 22773.50 22583.95 678.47 o 6 0 0 40371.30 39919.55 990.23 o 7 0 0 8693.84 8209.76 591.29 o 8 0 0 33572.75 34806.38 808.60 o 1 1 0 65452.82 0.00 192.64 x 2 1 0 136845.58 136245.00 290.92 o 3 1 0 86118.89 83011.07 378.43 o 4 1 0 45.47 18.21 64.00 < 5 1 0 52726.00 53901.30 388.43 o 6 1 0 13432.60 13673.58 454.13 o 7 1 0 9866.84 10417.26 356.52 o 8 1 0 3125.32 2884.20 325.96 o 0 2 0 20271.20 0.00 247.52 x 1 2 0 68412.72 65625.91 158.15 o 2 2 0 11948.29 11904.96 96.99 o 3 2 0 1938.50 2424.92 83.84 o 4 2 0 4083.19 3948.22 109.47 o 5 2 0 25.97 81.79 112.45 < 6 2 0 2562.45 2780.93 236.77 o 7 2 0 3880.88 3992.85 279.58 o 8 2 0 1712.30 1944.78 319.99 o 1 3 0 377539.38 390450.06 1318.25 o 2 3 0 145006.27 141825.56 324.67 o 3 3 0 213306.86 211848.97 454.24 o 4 3 0 28225.81 29396.62 226.28 o 5 3 0 546.60 456.37 116.42 o 6 3 0 546.83 568.98 201.41 < 7 3 0 275.93 62.47 226.62 < 8 3 0 3902.43 4702.43 592.26 o 0 4 0 447143.78 440703.19 2831.45 o 1 4 0 231754.20 219864.62 394.30 o 2 4 0 7578.82 6196.28 95.71 o 3 4 0 773436.62 794977.50 2473.95 o 4 4 0 94050.38 95066.52 374.48 o 5 4 0 193629.78 195421.81 747.73 o 6 4 0 69.68 202.45 207.52 < 7 4 0 2754.03 2883.39 267.54 o 1 5 0 14819.12 14364.29 105.79 o 2 5 0 106285.34 107877.16 372.45 o 3 5 0 21472.47 20631.28 188.69 o 4 5 0 10402.18 10579.39 157.69 o 5 5 0 13154.90 13728.09 232.74 o 6 5 0 32406.73 32770.08 518.66 o 7 5 0 -51.91 40.30 236.98 < 0 6 0 112572.01 102189.21 509.65 o 1 6 0 1343.45 1606.48 56.55 o 2 6 0 4151.34 3857.81 93.73 o 3 6 0 61706.22 60678.26 329.37 o 4 6 0 8858.35 8714.53 136.13 o 5 6 0 4517.87 4823.68 173.18 o 6 6 0 6332.96 6148.19 298.28 o 7 6 0 252.56 37.16 282.37 < 8 6 0 3316.83 3834.37 647.69 o 1 7 0 46468.47 46826.41 285.30 o 2 7 0 59493.63 58573.54 312.13 o 3 7 0 7752.77 7595.45 142.89 o 4 7 0 965.70 716.46 107.91 o 5 7 0 20391.06 21554.40 291.38 o 6 7 0 7380.09 7053.02 274.77 o 7 7 0 11653.57 12309.45 443.75 o 0 8 0 452411.50 448826.22 1676.49 o 1 8 0 19337.96 20282.53 227.70 o 2 8 0 54928.80 54257.07 352.50 o 3 8 0 71722.80 70987.72 453.49 o 4 8 0 1728.30 1758.62 131.34 o 5 8 0 9516.94 9608.79 247.28 o 6 8 0 21596.70 19257.00 522.43 o 7 8 0 16445.70 17081.92 595.92 o 1 9 0 18177.27 18180.60 204.64 o 2 9 0 41732.80 40720.32 325.75 o 3 9 0 6001.78 6052.12 179.54 o 4 9 0 14776.42 15461.06 224.36 o 5 9 0 22880.58 24724.36 378.18 o 6 9 0 23119.85 23790.87 640.18 o 7 9 0 1889.86 2090.88 599.32 o 0 10 0 10917.27 11125.97 288.08 o 1 10 0 723.80 952.79 98.13 o 2 10 0 215.57 198.19 96.89 < 3 10 0 6540.23 6787.11 195.98 o 4 10 0 512.92 773.77 145.82 o 5 10 0 9281.53 8936.82 299.93 o 6 10 0 5051.21 6160.83 615.23 o 1 11 0 4684.96 4885.37 150.99 o 2 11 0 27783.45 28658.06 375.00 o 3 11 0 565.34 922.85 149.22 o 4 11 0 212.55 283.09 185.35 < 5 11 0 6847.31 7086.31 338.36 o 6 11 0 1785.95 1694.98 381.65 o 0 12 0 34184.50 34631.84 608.18 o 1 12 0 4048.79 3389.70 253.71 o 2 12 0 -110.96 0.03 190.35 < 3 12 0 39436.16 40629.79 431.77 o 4 12 0 27362.78 27515.71 449.06 o 5 12 0 1430.96 1367.20 238.70 o 1 13 0 21897.60 23487.62 449.91 o 2 13 0 21877.00 22107.93 474.77 o 3 13 0 3314.50 3127.49 249.91 o 4 13 0 641.37 716.48 278.56 < 5 13 0 15209.57 15151.16 489.86 o 0 14 0 41137.80 43136.02 1068.23 o 1 14 0 852.04 723.24 232.73 o 2 14 0 7434.61 7346.59 298.47 o 3 14 0 804.49 878.90 202.65 o 4 14 0 880.65 1378.42 275.84 o 5 14 0 1638.00 1335.07 366.35 o 1 15 0 594.79 604.85 246.63 < 2 15 0 2310.26 2483.64 245.65 o 3 15 0 845.15 713.16 232.72 o 4 15 0 896.26 866.45 302.76 o 5 15 0 5159.80 5840.02 647.25 o 0 16 0 548.90 290.38 474.25 < 1 16 0 5195.79 5445.80 337.69 o 2 16 0 13541.95 14305.29 400.55 o 3 16 0 13304.65 13392.21 403.24 o 4 16 0 31214.30 33709.54 1139.71 o 1 17 0 17923.43 17901.87 520.22 o 2 17 0 16713.05 17119.19 458.78 o 0 18 0 936.54 1253.35 549.12 < 1 18 0 2836.23 2829.45 564.22 o 2 18 0 246.87 34.62 467.54 < -8 1 1 3283.36 3488.94 286.64 o -7 1 1 3213.24 3084.58 274.62 o -6 1 1 1590.13 2057.78 229.97 o -5 1 1 4877.19 5228.17 186.31 o -4 1 1 24932.00 24713.65 234.67 o -3 1 1 147642.78 144303.16 411.50 o -2 1 1 381408.31 383447.66 1294.90 o -1 1 1 101098.34 0.00 176.96 x 1 1 1 68252.01 0.00 192.37 x 2 1 1 341879.19 344563.12 1539.93 o 3 1 1 82382.80 83464.46 271.96 o 4 1 1 940.99 1192.68 79.17 o 5 1 1 4051.42 3762.36 154.16 o 6 1 1 32141.25 32091.62 642.95 o 7 1 1 3313.29 3060.14 338.67 o 8 1 1 279.57 305.48 293.20 < -8 2 1 11955.80 11350.06 450.97 o -7 2 1 663.00 427.66 223.89 o -6 2 1 8910.80 8791.51 316.17 o -5 2 1 54889.30 54930.42 374.55 o -4 2 1 19707.13 19684.43 183.57 o -3 2 1 208395.88 209378.44 576.62 o -2 2 1 140923.16 138444.03 374.05 o -1 2 1 358419.50 362339.41 1670.70 o 0 2 1 396432.03 0.00 3200.70 x 1 2 1 223133.73 227913.91 679.20 o 2 2 1 1705.19 1827.97 43.16 o 3 2 1 207550.59 212371.31 531.76 o 4 2 1 97027.80 94091.23 501.65 o 5 2 1 122315.24 121941.24 633.91 o 6 2 1 846.11 878.87 287.86 < 7 2 1 1339.33 1347.09 249.36 o 8 2 1 11754.05 12532.50 540.96 o -8 3 1 -279.66 6.94 351.15 < -7 3 1 4426.65 4669.93 286.51 o -6 3 1 50547.86 51293.09 628.05 o -5 3 1 40811.54 40338.64 341.94 o -4 3 1 25723.10 26291.21 189.41 o -3 3 1 13672.83 12427.32 118.52 o -2 3 1 2529.57 2538.37 65.48 o -1 3 1 32298.90 34849.66 125.07 o 0 3 1 3937.99 3260.38 61.58 o 1 3 1 350108.31 341373.09 1172.12 o 2 3 1 201550.22 199132.72 349.84 o 3 3 1 115855.99 117394.71 426.02 o 4 3 1 97.05 11.10 69.31 < 5 3 1 4311.49 4598.73 176.42 o 6 3 1 13666.23 14543.97 367.83 o 7 3 1 31.84 0.29 244.30 < 8 3 1 29.39 1.54 318.55 < -8 4 1 1021.21 1097.94 467.03 < -7 4 1 3923.08 3831.70 226.46 o -6 4 1 84.22 142.93 192.96 < -5 4 1 29954.28 29762.67 311.10 o -4 4 1 17037.87 18540.77 153.86 o -3 4 1 225971.61 222802.44 591.71 o -2 4 1 15301.01 16576.94 127.50 o -1 4 1 566061.69 557708.88 2277.84 o 0 4 1 2.66 70.97 37.97 < 1 4 1 264961.66 258297.69 569.19 o 2 4 1 31770.30 30541.72 173.66 o 3 4 1 722.30 1036.96 81.33 o 4 4 1 3081.38 2694.16 105.74 o 5 4 1 6557.86 6821.53 186.40 o 6 4 1 7766.05 7703.42 317.59 o 7 4 1 3071.19 2992.75 287.67 o -7 5 1 139.20 224.82 208.92 < -6 5 1 22073.33 21457.45 439.87 o -5 5 1 14024.48 14275.72 237.02 o -4 5 1 1328.09 1476.14 76.63 o -3 5 1 2331.20 2427.83 82.42 o -2 5 1 77925.81 75135.09 261.01 o -1 5 1 3870.46 3481.64 58.60 o 0 5 1 19227.54 18682.38 126.74 o 1 5 1 179202.00 178388.70 421.52 o 2 5 1 183728.86 176951.75 448.16 o 3 5 1 69586.94 70176.94 354.07 o 4 5 1 105.03 155.13 94.78 < 5 5 1 13237.98 13823.42 237.98 o 6 5 1 23584.74 24807.27 461.05 o 7 5 1 13134.55 13391.70 531.18 o -7 6 1 9581.11 10623.16 340.14 o -6 6 1 15121.34 14884.56 308.64 o -5 6 1 17389.17 17030.55 246.29 o -4 6 1 43980.50 44008.56 267.61 o -3 6 1 57744.73 63671.98 289.44 o -2 6 1 840.30 460.03 65.27 o -1 6 1 114632.56 109864.45 300.54 o 0 6 1 349634.59 349696.25 781.11 o 1 6 1 17036.96 16651.40 150.29 o 2 6 1 22138.40 21984.18 189.69 o 3 6 1 87144.36 85906.97 418.26 o 4 6 1 51302.21 52711.55 427.75 o 5 6 1 22798.60 24110.47 301.76 o 6 6 1 5686.65 5833.20 287.97 o 7 6 1 6405.91 5548.68 615.33 o -7 7 1 447.07 494.43 246.23 < -6 7 1 46512.98 48150.93 562.01 o -5 7 1 25687.30 26821.19 276.31 o -4 7 1 3721.66 3784.02 114.25 o -3 7 1 40494.26 40229.75 264.55 o -2 7 1 123975.34 125773.56 460.85 o -1 7 1 155863.00 157125.92 439.13 o 0 7 1 201972.02 203372.77 742.95 o 1 7 1 22138.00 20009.17 238.57 o 2 7 1 2308.67 1773.57 120.79 o 3 7 1 1366.18 903.20 97.00 o 4 7 1 33577.20 32723.56 438.56 o 5 7 1 46099.73 46146.18 475.53 o 6 7 1 23854.30 23465.21 623.66 o 7 7 1 9114.35 8678.79 546.12 o -7 8 1 1034.96 1065.98 293.29 o -6 8 1 23532.35 22153.61 619.56 o -5 8 1 -3.79 64.30 118.04 < -4 8 1 31409.49 31121.88 290.68 o -3 8 1 7936.12 8068.67 160.94 o -2 8 1 64130.50 63268.23 301.96 o -1 8 1 6395.15 6408.43 123.70 o 0 8 1 242460.02 247456.61 875.89 o 1 8 1 8996.43 8432.97 184.06 o 2 8 1 252724.61 248937.84 775.81 o 3 8 1 1051.55 1146.74 142.78 o 4 8 1 67382.01 68249.31 621.75 o 5 8 1 1577.04 1671.37 225.07 o 6 8 1 44181.14 43827.90 893.19 o 7 8 1 957.82 1136.46 378.20 < -7 9 1 983.22 959.88 292.74 o -6 9 1 141.30 252.01 262.31 < -5 9 1 3040.97 3012.29 185.86 o -4 9 1 422.99 597.89 120.16 o -3 9 1 23459.38 24284.59 293.34 o -2 9 1 37916.20 39491.02 268.89 o -1 9 1 42482.54 41273.29 324.46 o 0 9 1 1716.47 1451.44 143.24 o 1 9 1 24394.05 23973.30 292.47 o 2 9 1 15307.78 14433.03 194.45 o 3 9 1 27959.27 28547.17 425.26 o 4 9 1 6201.61 6475.67 190.46 o 5 9 1 3047.38 2915.65 236.80 o 6 9 1 672.80 363.64 297.42 < -7 10 1 3660.12 3583.76 573.60 o -6 10 1 64.44 0.74 323.85 < -5 10 1 32766.66 33175.59 413.72 o -4 10 1 89335.27 88555.03 525.98 o -3 10 1 122608.40 124333.59 648.56 o -2 10 1 9442.11 10026.86 179.86 o -1 10 1 5800.87 5612.50 151.75 o 0 10 1 65932.00 66147.38 616.41 o 1 10 1 52073.65 52876.48 436.33 o 2 10 1 19165.43 20705.96 224.39 o 3 10 1 5499.74 5234.41 209.05 o 4 10 1 39621.90 39790.47 407.47 o 5 10 1 1014.69 1206.19 210.38 o 6 10 1 4194.21 3722.15 636.32 o -6 11 1 13686.35 14033.85 554.47 o -5 11 1 9885.25 9592.10 314.91 o -4 11 1 17519.66 17763.60 303.80 o -3 11 1 16150.60 15886.10 249.27 o -2 11 1 38232.10 38475.55 390.99 o -1 11 1 20995.88 21377.63 287.12 o 0 11 1 1860.18 1672.09 201.65 o 1 11 1 47344.18 45604.21 364.82 o 2 11 1 26282.03 27664.12 459.99 o 3 11 1 29410.06 28579.22 487.22 o 4 11 1 204.08 402.84 237.37 < 5 11 1 4004.49 4162.95 294.75 o 6 11 1 4598.21 4993.67 720.98 o -6 12 1 700.42 149.70 485.56 < -5 12 1 33675.93 35336.71 614.08 o -4 12 1 1590.64 1793.18 226.05 o -3 12 1 108451.61 108558.95 690.53 o -2 12 1 1520.91 1428.45 194.41 o -1 12 1 86395.55 88554.87 691.75 o 0 12 1 168.32 215.94 164.43 < 1 12 1 46029.77 46782.99 581.71 o 2 12 1 8866.32 9106.32 322.99 o 3 12 1 95416.13 95646.83 763.87 o 4 12 1 4098.74 4410.37 293.09 o 5 12 1 49974.30 48940.12 745.84 o -6 13 1 8202.48 8443.36 675.68 o -5 13 1 12398.30 12153.40 449.63 o -4 13 1 2676.86 2663.44 297.57 o -3 13 1 571.63 705.28 190.23 o -2 13 1 12219.45 12830.77 326.89 o -1 13 1 13832.28 14482.44 342.35 o 0 13 1 13883.18 14172.96 321.69 o 1 13 1 -166.15 75.28 215.78 < 2 13 1 2913.49 3372.45 232.96 o 3 13 1 2108.30 2257.93 236.44 o 4 13 1 8337.47 8725.10 391.41 o 5 13 1 18111.23 18516.65 512.13 o -5 14 1 237.89 207.34 330.00 < -4 14 1 10977.37 12140.85 440.97 o -3 14 1 9890.96 10691.59 327.22 o -2 14 1 1426.90 1535.63 244.40 o -1 14 1 24219.50 23935.41 506.68 o 0 14 1 24557.00 24795.27 488.80 o 1 14 1 29702.27 30661.97 475.24 o 2 14 1 138.52 394.29 210.09 < 3 14 1 3955.68 3727.29 260.62 o 4 14 1 21940.60 22751.69 547.36 o 5 14 1 222.96 43.47 328.42 < -5 15 1 7012.92 6547.08 695.70 o -4 15 1 748.55 704.94 288.81 < -3 15 1 4757.49 4585.48 293.40 o -2 15 1 31324.24 30192.31 590.56 o -1 15 1 5897.93 6239.52 387.53 o 0 15 1 507.88 292.69 291.57 < 1 15 1 14492.15 14068.27 371.18 o 2 15 1 20353.55 19686.81 426.84 o 3 15 1 7749.39 7610.65 332.96 o 4 15 1 1407.64 1665.29 335.04 o 5 15 1 4664.88 5588.12 604.54 o -4 16 1 10501.50 11179.61 782.85 o -3 16 1 448.77 483.96 254.63 < -2 16 1 30540.17 29765.31 610.86 o -1 16 1 16196.25 17145.24 576.80 o 0 16 1 62480.03 65543.58 820.78 o 1 16 1 6381.88 6623.84 319.16 o 2 16 1 34530.32 33794.36 568.32 o 3 16 1 1827.48 1891.80 252.30 o 4 16 1 5377.57 4644.62 671.99 o -3 17 1 134.33 113.75 355.37 < -2 17 1 1765.31 1785.01 285.65 o -1 17 1 100.14 61.75 334.52 < 0 17 1 251.17 37.34 279.38 < 1 17 1 5915.90 5836.97 334.34 o 2 17 1 5037.90 4786.75 325.54 o -2 18 1 478.85 995.11 336.78 < -1 18 1 7977.06 8254.26 517.53 o 0 18 1 4633.13 4850.11 366.96 o 1 18 1 17618.70 17022.17 888.04 o 2 18 1 2429.50 2628.58 527.04 o -8 0 2 40884.65 39266.24 864.33 o -7 0 2 7389.18 6945.68 327.94 o -6 0 2 107871.49 107907.48 1097.31 o -5 0 2 9109.53 9378.45 448.58 o -4 0 2 4825.43 4383.79 164.03 o -3 0 2 25815.25 24863.31 344.71 o -2 0 2 465572.66 447745.50 3101.85 o -1 0 2 410184.34 0.00 1470.67 x 1 0 2 542121.50 550762.12 2962.03 o 2 0 2 68200.30 62333.23 433.65 o 3 0 2 207307.00 207683.64 810.18 o 4 0 2 37772.37 37450.80 369.66 o 5 0 2 81027.34 83314.92 746.26 o 6 0 2 40686.70 40239.98 1067.06 o 7 0 2 149.12 6.10 465.40 < 8 0 2 40237.10 41929.06 1276.63 o -8 1 2 567.80 446.49 243.47 < -7 1 2 179.46 179.10 171.27 < -6 1 2 38518.07 39031.60 553.29 o -5 1 2 166.62 60.93 162.54 < -4 1 2 7426.52 7371.90 116.52 o -3 1 2 59618.23 58272.95 246.18 o -2 1 2 200198.78 199660.50 414.65 o -1 1 2 208783.94 204870.80 352.84 o 0 1 2 40319.80 0.00 202.69 x 1 1 2 218584.41 226403.41 368.69 o 2 1 2 6334.69 6198.50 90.94 o 3 1 2 5271.23 4773.22 88.13 o 4 1 2 25532.27 26549.31 214.72 o 5 1 2 51921.46 52277.86 554.70 o 6 1 2 104719.00 106119.86 1130.40 o 7 1 2 14191.45 14029.69 550.31 o 8 1 2 5771.60 5510.00 452.99 o -8 2 2 8615.07 8323.06 511.39 o -7 2 2 2628.10 2863.17 190.05 o -6 2 2 13263.77 14197.32 359.08 o -5 2 2 3577.78 3419.87 138.61 o -4 2 2 12567.49 12776.66 132.35 o -3 2 2 963.00 1019.51 64.67 o -2 2 2 72706.45 70970.05 207.22 o -1 2 2 73542.74 70886.10 161.56 o 0 2 2 32589.85 0.00 123.12 x 1 2 2 150193.72 147305.19 311.43 o 2 2 2 125799.76 124242.87 298.26 o 3 2 2 13553.20 12711.58 128.99 o 4 2 2 40837.04 39219.62 232.18 o 5 2 2 211.11 95.76 168.33 < 6 2 2 2021.99 1682.19 319.88 o 7 2 2 232.37 357.73 314.85 < 8 2 2 190.84 3.80 333.08 < -8 3 2 1774.71 1708.88 393.38 o -7 3 2 2529.12 2549.67 182.99 o -6 3 2 736.40 642.04 189.99 o -5 3 2 10451.92 10751.30 169.34 o -4 3 2 43.37 0.15 63.86 < -3 3 2 23876.30 22865.38 165.44 o -2 3 2 9620.75 9482.10 85.97 o -1 3 2 352.39 121.91 29.16 o 0 3 2 64514.96 60387.75 182.18 o 1 3 2 380206.16 375810.47 1327.95 o 2 3 2 243331.62 240271.55 439.00 o 3 3 2 117429.74 117240.87 330.77 o 4 3 2 2603.20 3020.43 105.37 o 5 3 2 12807.93 13087.14 304.83 o 6 3 2 9987.98 9739.99 440.17 o 7 3 2 639.79 653.17 239.10 < 8 3 2 654.72 643.18 481.22 < -8 4 2 10668.59 10577.70 554.44 o -7 4 2 763.52 410.30 167.52 o -6 4 2 9988.52 10045.68 257.25 o -5 4 2 93246.51 93351.19 412.79 o -4 4 2 54388.33 54467.14 224.18 o -3 4 2 238644.00 244507.08 526.97 o -2 4 2 2184.03 2028.58 55.92 o -1 4 2 5235.37 4146.03 55.21 o 0 4 2 240458.00 239587.00 474.62 o 1 4 2 1413.14 590.89 58.07 o 2 4 2 34091.79 31414.50 177.09 o 3 4 2 249812.14 257857.20 534.14 o 4 4 2 176911.19 174414.31 616.08 o 5 4 2 119625.99 120439.05 716.99 o 6 4 2 704.86 917.47 206.08 o 7 4 2 135.89 138.74 238.92 < -8 5 2 957.26 1125.85 471.91 < -7 5 2 7271.46 7114.13 277.18 o -6 5 2 43533.45 43093.34 459.39 o -5 5 2 45364.20 46679.07 305.97 o -4 5 2 31639.74 31509.81 197.61 o -3 5 2 3938.20 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