data_I # exp_1598 in P2(1)/c _audit_creation_date 08-10-16 _audit_creation_method CRYSTALS _cell_length_a 12.4648(5) _cell_angle_alpha 90 _cell_length_b 6.3096(2) _cell_angle_beta 103.269(4) _cell_length_c 10.6032(5) _cell_angle_gamma 90 # NOTE Fc on scale of Fo, 3.28795 # 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 381755.03 0.00 3033.48 x 3 0 0 809309.00 827020.81 5394.29 o 4 0 0 351645.03 359454.56 4104.88 o 5 0 0 34622.61 39439.82 511.81 o 6 0 0 293188.00 303686.84 4893.02 o 7 0 0 158002.00 170875.33 975.07 o 8 0 0 102867.51 107632.61 934.94 o 9 0 0 94987.04 96117.20 1007.39 o 10 0 0 150173.98 147834.34 1300.43 o 11 0 0 95148.43 95594.36 1141.15 o 12 0 0 96159.61 99178.13 1164.27 o 13 0 0 146738.00 148301.27 1624.95 o 14 0 0 100953.00 99502.11 1482.39 o 15 0 0 42974.30 41665.25 1175.25 o 16 0 0 47358.39 44724.98 1285.91 o 17 0 0 39274.60 35832.58 1294.91 o 1 1 0 5248.80 0.00 150.09 x 2 1 0 975.06 855.31 169.52 o 3 1 0 11179.80 10687.04 313.70 o 4 1 0 83.85 56.44 305.78 < 5 1 0 335.40 56.85 335.50 < 6 1 0 7183.67 7959.23 386.27 o 7 1 0 5262.83 5081.60 381.04 o 8 1 0 357.02 153.52 402.76 < 9 1 0 15012.98 15647.30 572.17 o 10 1 0 8988.53 8683.85 565.32 o 11 1 0 8995.03 9395.11 612.05 o 12 1 0 6801.45 6454.75 665.68 o 13 1 0 18005.78 17652.86 820.48 o 14 1 0 10898.50 10449.99 849.16 o 15 1 0 6874.95 6423.74 875.56 o 16 1 0 6519.63 5535.12 942.46 o 17 1 0 7880.09 7615.88 1012.48 o 0 2 0 5753.98 3576.20 258.79 o 1 2 0 1524.02 1452.90 232.91 o 2 2 0 6768.34 6285.06 250.38 o 3 2 0 2017.39 1448.90 224.50 o 4 2 0 84.70 293.18 258.97 < 5 2 0 6752.21 5983.15 288.27 o 6 2 0 6075.50 5583.41 348.93 o 7 2 0 2604.39 2554.06 384.96 o 8 2 0 9118.70 9099.40 478.34 o 9 2 0 1404.58 1392.97 451.68 o 10 2 0 1934.38 1845.63 527.33 o 11 2 0 379.55 78.94 527.24 < 12 2 0 1021.25 930.82 625.44 < 13 2 0 484.58 90.01 703.14 < 14 2 0 1426.82 1832.73 776.49 < 15 2 0 1353.22 1151.89 827.26 < 16 2 0 957.52 78.07 882.67 < 17 2 0 3008.45 2900.77 969.85 o 1 3 0 1233.71 1053.57 217.86 o 2 3 0 78.14 39.78 228.25 < 3 3 0 806.09 768.42 226.18 o 4 3 0 21603.60 21212.21 374.58 o 5 3 0 5505.37 5852.08 340.04 o 6 3 0 1123.60 903.05 342.00 o 7 3 0 8287.79 8249.64 449.45 o 8 3 0 12804.17 13674.92 529.04 o 9 3 0 1857.62 1821.77 465.42 o 10 3 0 6085.49 6753.31 589.22 o 11 3 0 13956.90 14421.54 728.84 o 12 3 0 5490.55 5826.02 703.91 o 13 3 0 3101.83 3840.60 759.66 o 14 3 0 11526.47 11619.03 914.54 o 15 3 0 3549.29 3350.24 890.94 o 16 3 0 5077.29 4628.28 956.46 o 0 4 0 337022.97 330370.19 5834.05 o 1 4 0 400912.03 392456.28 5900.87 o 2 4 0 228938.02 235339.92 3417.58 o 3 4 0 205295.66 203825.94 1097.26 o 4 4 0 144463.00 143862.81 977.28 o 5 4 0 130922.00 129264.21 964.34 o 6 4 0 100397.06 100006.07 912.44 o 7 4 0 93543.66 94098.88 915.87 o 8 4 0 61987.15 63356.68 881.14 o 9 4 0 88642.99 91247.73 1165.36 o 10 4 0 52013.30 52730.73 1007.70 o 11 4 0 52607.70 53408.55 1091.99 o 12 4 0 81055.80 83358.64 1349.53 o 13 4 0 61173.60 63301.17 1282.56 o 14 4 0 48352.30 48958.96 1251.05 o 15 4 0 46261.40 44993.48 1337.04 o 1 5 0 1723.19 1859.62 377.11 o 2 5 0 476.59 384.64 350.89 < 3 5 0 3546.42 3367.43 371.12 o 4 5 0 187.91 15.15 318.32 < 5 5 0 208.25 219.62 440.73 < 6 5 0 303.32 46.96 421.96 < 7 5 0 2921.93 2888.10 480.39 o 8 5 0 3423.51 3446.43 504.81 o 9 5 0 7593.92 7821.57 596.25 o 10 5 0 13279.35 15363.62 698.35 o 11 5 0 3138.85 2596.49 722.24 o 12 5 0 5801.83 5894.59 794.20 o 13 5 0 7805.54 7247.60 898.40 o 14 5 0 6023.67 4283.92 960.84 o 0 6 0 1505.19 1434.13 438.60 o 1 6 0 1543.87 1463.67 451.38 o 2 6 0 738.95 577.75 416.46 < 3 6 0 802.87 921.21 455.31 < 4 6 0 1203.73 936.22 444.69 o 5 6 0 2259.71 2104.91 466.50 o 6 6 0 2611.69 2511.77 527.46 o 7 6 0 3955.21 4008.51 584.72 o 8 6 0 3404.77 2643.74 598.59 o 9 6 0 1749.80 1647.56 700.09 o 10 6 0 1906.40 1985.26 728.66 o 11 6 0 1245.09 1583.24 802.60 < 12 6 0 2070.19 1217.38 862.13 o 13 6 0 1975.76 2142.96 919.01 o 1 7 0 1094.37 332.82 558.15 o 2 7 0 406.05 495.91 524.07 < 3 7 0 593.25 97.64 541.66 < 4 7 0 1053.79 531.84 546.23 < 5 7 0 1567.23 873.36 595.47 o 6 7 0 603.28 330.62 596.05 < 7 7 0 2019.01 1648.02 639.95 o 8 7 0 1581.26 2078.04 732.08 o 9 7 0 612.05 402.29 770.83 < 10 7 0 1043.38 440.94 796.36 < 11 7 0 7269.31 6955.39 905.61 o 0 8 0 44712.61 43645.02 1074.03 o 1 8 0 49757.11 47201.24 1100.67 o 2 8 0 58500.15 56830.67 1136.44 o 3 8 0 36041.64 36873.89 961.27 o 4 8 0 32999.15 33595.82 956.66 o 5 8 0 41317.03 40681.69 1058.12 o 6 8 0 29768.65 30065.11 958.48 o 7 8 0 24429.00 23315.78 1012.48 o 8 8 0 27758.80 27869.22 1081.73 o 1 9 0 954.85 11.50 776.00 < 2 9 0 2037.73 574.56 740.28 o 3 9 0 2398.81 689.36 653.44 o 4 9 0 1736.93 2189.56 663.89 o 5 9 0 762.12 855.23 787.64 < -17 1 1 1298.19 744.88 924.56 < -16 1 1 522.35 137.57 860.16 < -15 1 1 206.70 43.92 800.51 < -14 1 1 703.77 41.09 701.35 < -13 1 1 505.37 12.79 624.77 < -12 1 1 537.59 459.72 575.86 < -11 1 1 539.63 329.11 540.19 < -10 1 1 14285.66 14308.26 620.38 o -9 1 1 268.09 0.78 420.78 < -8 1 1 4201.02 4341.52 410.40 o -7 1 1 999.18 1323.32 301.97 o -6 1 1 6888.17 6498.40 325.31 o -5 1 1 23567.05 21806.62 392.78 o -4 1 1 3038.94 2957.51 268.19 o -3 1 1 939.73 837.27 223.23 o -2 1 1 1401.00 742.53 257.30 o -1 1 1 3215.45 0.00 252.94 x 1 1 1 12919.90 11518.68 195.57 o 2 1 1 568.43 430.48 218.03 o 3 1 1 32692.95 30185.24 383.90 o 4 1 1 34313.70 29500.25 457.93 o 5 1 1 271.62 1.54 321.44 < 6 1 1 1481.18 1430.46 335.65 o 7 1 1 8666.85 8746.76 423.58 o 8 1 1 15014.16 15054.40 503.42 o 9 1 1 6213.73 6078.32 498.65 o 10 1 1 243.58 280.36 478.45 < 11 1 1 1085.57 991.29 552.51 o 12 1 1 2136.35 2240.48 621.82 o 13 1 1 523.75 115.61 691.76 < 14 1 1 345.51 110.79 751.79 < 15 1 1 424.80 157.44 809.61 < 16 1 1 463.99 402.45 882.91 < 17 1 1 2541.65 1973.33 995.99 o -17 2 1 1094.03 127.36 912.41 < -16 2 1 2454.58 1710.68 890.65 o -15 2 1 606.28 159.24 774.17 < -14 2 1 547.51 12.31 710.60 < -13 2 1 2765.27 2593.28 693.04 o -12 2 1 2591.65 2150.20 620.62 o -11 2 1 1048.01 761.88 564.97 < -10 2 1 13426.40 13569.84 629.46 o -9 2 1 1038.88 797.18 465.37 o -8 2 1 3998.06 3832.92 446.97 o -7 2 1 157.09 118.38 326.78 < -6 2 1 16128.50 15988.81 414.80 o -5 2 1 82.24 17.87 273.37 < -4 2 1 1179.03 709.27 276.07 o -3 2 1 4963.83 5004.88 259.23 o -2 2 1 31642.90 30799.29 323.99 o 1 2 1 40380.80 38115.26 382.62 o 2 2 1 643.81 634.01 230.96 o 3 2 1 8171.75 7644.12 321.67 o 4 2 1 38702.90 35485.12 509.82 o 5 2 1 180.28 294.86 273.53 < 6 2 1 2475.76 2307.31 318.28 o 7 2 1 2111.31 2080.51 401.67 o 8 2 1 1045.16 1169.02 433.38 o 9 2 1 376.00 190.81 469.97 < 10 2 1 1735.86 1436.50 524.52 o 11 2 1 2686.69 2477.26 622.25 o 12 2 1 759.29 147.38 666.58 < 13 2 1 976.28 591.52 723.66 < 14 2 1 2110.96 1587.34 787.89 o 15 2 1 501.76 532.67 840.91 < 16 2 1 668.51 35.66 901.52 < 17 2 1 755.34 923.96 956.49 < -16 3 1 2632.64 2382.36 905.68 o -15 3 1 1032.23 720.38 829.58 < -14 3 1 1325.23 1597.05 782.65 < -13 3 1 5170.33 5338.84 761.71 o -12 3 1 8.44 45.74 631.95 < -11 3 1 1881.30 1873.53 602.30 o -10 3 1 4546.78 4559.32 590.12 o -9 3 1 1097.81 897.34 506.76 o -8 3 1 1383.17 1303.91 421.09 o -7 3 1 1965.55 1949.12 359.73 o -6 3 1 839.14 804.03 329.99 o -5 3 1 5140.23 4671.12 328.77 o -4 3 1 3443.69 3562.44 294.08 o -3 3 1 2592.74 2297.45 236.98 o -2 3 1 10963.20 10622.98 311.08 o -1 3 1 2831.35 2781.25 287.45 o 0 3 1 1116.15 666.46 276.94 o 1 3 1 301.97 2.45 240.48 < 2 3 1 5738.88 5321.58 272.86 o 3 3 1 588.28 574.75 222.77 o 4 3 1 459.83 359.54 234.99 o 5 3 1 309.66 42.04 286.21 < 6 3 1 4050.66 4194.17 397.95 o 7 3 1 3980.41 4292.97 419.07 o 8 3 1 969.59 734.08 431.21 o 9 3 1 8057.80 8497.71 548.99 o 10 3 1 128.98 31.64 512.58 < 11 3 1 467.51 38.15 603.48 < 12 3 1 451.28 124.75 666.59 < 13 3 1 607.34 559.84 720.29 < 14 3 1 975.26 816.82 807.96 < 15 3 1 982.25 430.25 861.64 < 16 3 1 381.01 6.39 917.12 < -16 4 1 -50.96 629.98 951.90 < -15 4 1 1162.29 954.29 894.68 < -14 4 1 2421.42 2134.26 858.88 o -13 4 1 6982.59 7263.76 814.76 o -12 4 1 1652.74 2154.38 692.66 o -11 4 1 690.60 275.67 653.38 < -10 4 1 8649.12 8881.13 688.52 o -9 4 1 7471.28 7801.84 551.98 o -8 4 1 172.22 339.50 454.65 < -7 4 1 8130.50 8733.96 499.30 o -6 4 1 6180.94 6600.75 439.07 o -5 4 1 581.68 302.92 315.25 < -4 4 1 5048.65 5162.79 345.55 o -3 4 1 15266.60 15573.86 306.36 o -2 4 1 557.48 1033.03 240.81 o -1 4 1 32616.70 31804.71 573.65 o 0 4 1 73691.01 71919.48 748.06 o 1 4 1 8477.85 9557.87 354.57 o 2 4 1 3687.78 3901.33 312.38 o 3 4 1 31301.18 30118.25 513.13 o 4 4 1 8854.80 9117.96 386.98 o 5 4 1 299.03 308.80 326.06 < 6 4 1 3513.46 3266.36 415.31 o 7 4 1 7623.00 7558.56 475.75 o 8 4 1 618.43 648.43 409.78 < 9 4 1 311.06 32.01 507.52 < 10 4 1 3870.37 3808.34 627.82 o 11 4 1 5365.19 5041.16 722.99 o 12 4 1 2684.38 2841.03 731.18 o 13 4 1 8689.58 9243.38 878.76 o 14 4 1 5625.38 6135.90 908.90 o 15 4 1 978.20 254.45 930.23 < -15 5 1 313.50 372.39 968.55 < -14 5 1 2963.70 2001.16 876.49 o -13 5 1 2667.81 2477.95 833.36 o -12 5 1 1616.99 1369.06 662.33 o -11 5 1 167.25 8.28 607.65 < -10 5 1 902.58 878.06 580.09 < -9 5 1 380.54 305.22 538.09 < -8 5 1 434.03 280.24 481.77 < -7 5 1 1828.99 1805.45 467.74 o -6 5 1 1006.69 514.39 438.32 o -5 5 1 352.81 195.64 453.45 < -4 5 1 3768.44 4517.29 441.00 o -3 5 1 1773.54 1765.46 362.37 o -2 5 1 72.81 18.01 356.10 < -1 5 1 1728.61 1917.29 409.36 o 0 5 1 812.86 913.34 369.85 o 1 5 1 79.33 18.22 345.90 < 2 5 1 3795.73 3688.20 380.05 o 3 5 1 1358.58 1417.37 370.62 o 4 5 1 7185.65 7532.50 431.55 o 5 5 1 5061.61 5229.95 434.26 o 6 5 1 1083.52 1133.65 398.25 o 7 5 1 414.56 76.23 360.08 < 8 5 1 577.38 640.51 556.66 < 9 5 1 1834.48 1477.94 622.71 o 10 5 1 212.83 172.04 658.68 < 11 5 1 -73.39 135.01 678.32 < 13 5 1 359.02 164.53 836.87 < 14 5 1 1337.55 1382.62 877.13 < -13 6 1 2059.05 1721.03 922.75 o -12 6 1 10012.20 9026.17 957.22 o -11 6 1 13418.10 13565.65 927.45 o -10 6 1 6795.54 6490.45 791.74 o -9 6 1 15270.10 14706.57 810.78 o -8 6 1 5987.31 6314.56 637.53 o -7 6 1 6080.47 6388.50 587.97 o -6 6 1 9201.27 9094.66 595.80 o -5 6 1 6628.90 6539.95 557.87 o -4 6 1 2564.51 2254.16 471.17 o -3 6 1 11444.20 10523.21 552.51 o -2 6 1 5446.62 5782.09 525.74 o -1 6 1 2161.36 2464.22 463.40 o 0 6 1 4384.36 3947.45 495.62 o 1 6 1 29317.37 28959.08 680.40 o 2 6 1 18506.50 19596.43 594.69 o 3 6 1 13220.87 13329.40 559.69 o 4 6 1 18138.20 18336.04 649.51 o 5 6 1 8742.67 9123.49 568.28 o 6 6 1 5020.49 5276.13 545.96 o 7 6 1 7036.68 6935.57 611.62 o 8 6 1 1172.80 1063.72 642.58 < 9 6 1 5430.01 5666.88 750.73 o 10 6 1 8095.62 8125.75 823.94 o 11 6 1 504.70 271.14 786.42 < 12 6 1 1837.06 1937.01 832.16 o -11 7 1 3645.17 2331.64 865.79 o -10 7 1 1499.66 1206.37 799.77 < -9 7 1 765.53 11.96 743.19 < -8 7 1 787.00 227.96 643.75 < -7 7 1 533.29 570.87 599.00 < -6 7 1 1644.36 1610.34 568.98 o -5 7 1 1274.02 121.65 498.54 o -4 7 1 3084.83 3000.46 577.48 o -3 7 1 49.76 28.60 524.51 < -2 7 1 284.26 1.07 569.50 < -1 7 1 2969.46 3339.48 563.24 o 0 7 1 1165.73 575.49 549.07 o 1 7 1 946.47 599.66 505.37 < 2 7 1 939.02 48.77 522.18 < 3 7 1 1076.23 253.79 591.57 < 4 7 1 3150.61 2946.12 579.11 o 5 7 1 2379.22 2347.30 568.58 o 6 7 1 223.49 6.59 603.13 < 7 7 1 3349.93 3612.41 728.10 o 8 7 1 3999.39 4308.28 796.40 o 9 7 1 1035.79 335.84 779.14 < 10 7 1 1540.46 944.60 801.59 < -9 8 1 7150.78 6897.35 932.59 o -8 8 1 4776.77 4136.56 839.35 o -7 8 1 2924.34 3188.17 709.35 o -6 8 1 4844.52 5088.67 686.87 o -5 8 1 3690.53 3827.61 628.85 o -4 8 1 6533.47 5511.87 708.32 o -3 8 1 5470.66 5528.32 680.70 o -2 8 1 10323.01 10384.15 746.79 o -1 8 1 22097.00 21654.93 894.27 o 0 8 1 17935.80 17940.12 849.59 o 1 8 1 10361.85 9023.93 738.18 o 2 8 1 11140.05 10889.38 725.78 o 3 8 1 8457.91 8389.69 721.52 o 4 8 1 5758.81 5977.20 721.35 o 5 8 1 4954.85 5331.96 718.22 o 6 8 1 4776.40 4495.98 798.44 o 7 8 1 4760.69 3476.54 847.17 o 8 8 1 2921.57 2856.20 865.94 o -4 9 1 960.86 495.91 631.22 < -3 9 1 2440.07 549.36 683.75 o -2 9 1 717.77 48.17 761.10 < -1 9 1 816.39 357.38 771.53 < 0 9 1 884.37 142.08 781.42 < 1 9 1 2160.23 425.77 802.13 o 3 9 1 393.60 93.28 597.74 < -17 0 2 7686.48 6619.02 968.20 o -16 0 2 607.62 179.62 818.58 < -15 0 2 1674.47 1223.32 724.38 o -14 0 2 2583.21 2162.94 690.70 o -13 0 2 896.53 330.16 627.48 < -12 0 2 1306.45 1080.87 590.02 o -11 0 2 10168.72 10244.31 630.91 o -10 0 2 15314.95 14932.70 623.41 o -9 0 2 535.86 373.53 454.99 < -8 0 2 181.00 33.52 422.33 < -7 0 2 1073.09 1168.86 390.94 o -6 0 2 1000.84 780.40 388.04 o -5 0 2 22076.00 19886.13 480.53 o -4 0 2 6576.28 6202.55 363.35 o -3 0 2 35631.80 31521.49 396.38 o -2 0 2 21992.60 18794.73 270.58 o 1 0 2 1345.06 927.93 225.48 o 2 0 2 4701.21 3774.65 226.25 o 3 0 2 4253.74 4096.69 255.71 o 4 0 2 38537.35 32450.41 396.47 o 5 0 2 1459.49 1760.76 278.50 o 6 0 2 60.04 28.71 324.06 < 7 0 2 4233.05 3854.27 420.03 o 8 0 2 12624.80 12916.35 504.03 o 9 0 2 15295.54 15576.58 570.37 o 10 0 2 2072.75 1956.41 550.91 o 11 0 2 495.57 27.56 584.10 < 12 0 2 4712.50 4782.48 678.00 o 13 0 2 -33.67 14.62 711.10 < 14 0 2 622.74 622.55 776.40 < 15 0 2 1576.49 1513.70 862.15 < 16 0 2 1248.02 662.61 915.98 < -17 1 2 3368.18 2566.44 915.82 o -16 1 2 6577.05 5609.26 870.97 o -15 1 2 2388.27 1864.92 760.61 o -14 1 2 3162.90 3158.39 702.30 o -13 1 2 11831.62 11843.84 755.12 o -12 1 2 4021.17 3912.43 629.69 o -11 1 2 9948.74 10135.85 641.87 o -10 1 2 17451.48 17770.88 657.95 o -9 1 2 4766.36 4882.68 465.12 o -8 1 2 7230.63 7479.08 455.02 o -7 1 2 3815.29 4027.30 402.70 o -6 1 2 5231.63 5838.25 377.26 o -5 1 2 -7.38 124.87 325.32 < -4 1 2 801.43 724.60 325.91 o -3 1 2 2340.87 2049.11 318.79 o -2 1 2 5395.23 5347.65 311.67 o -1 1 2 12740.50 12195.98 252.26 o 0 1 2 10182.45 9131.12 263.83 o 1 1 2 14295.50 12859.75 280.09 o 2 1 2 944.37 823.58 243.41 o 3 1 2 3614.31 3643.47 244.89 o 4 1 2 10067.30 10574.58 331.49 o 5 1 2 21257.97 21669.75 447.75 o 6 1 2 1143.11 1136.64 302.61 o 7 1 2 20083.30 20850.97 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