data_2240403 _cell_angle_alpha 90.000 _cell_angle_beta 97.785 _cell_angle_gamma 90.000 _cell_length_a 14.6863 _cell_length_b 8.3837 _cell_length_c 20.1567 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file gg2145Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 17junam in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 357.77 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 80196.62 82214.35 2003.88 o 4 0 0 37143.97 40006.90 1086.63 o 6 0 0 6936.28 7058.09 159.65 o 8 0 0 5371.13 5826.82 123.45 o 10 0 0 4192.08 4492.75 112.06 o 12 0 0 8851.14 9260.88 240.31 o 14 0 0 3500.79 1870.02 153.45 o 16 0 0 748.33 733.27 104.79 o 1 1 0 798.41 727.70 23.57 o 2 1 0 116.39 93.38 6.73 o 3 1 0 16481.32 17214.66 184.97 o 4 1 0 15946.72 16657.93 183.14 o 5 1 0 26371.71 26531.40 349.37 o 6 1 0 33372.14 35723.27 466.68 o 7 1 0 7299.27 7036.13 148.35 o 8 1 0 15856.43 17288.62 234.12 o 9 1 0 1438.50 1302.59 41.98 o 10 1 0 9173.29 9092.64 141.52 o 11 1 0 5.69 -3.41 16.54 o 12 1 0 138.30 101.89 23.09 o 13 1 0 91.87 101.53 30.01 o 14 1 0 179.08 185.64 65.09 o 15 1 0 101.26 103.45 38.33 o 16 1 0 27.49 68.55 38.80 o 17 1 0 60.01 123.28 53.13 o 0 2 0 49585.77 52116.28 1304.24 o 1 2 0 39.81 36.92 8.93 o 2 2 0 16057.88 16958.97 310.33 o 3 2 0 5305.78 5663.86 100.47 o 4 2 0 1205.80 1231.84 77.82 o 5 2 0 176.67 188.01 14.24 o 6 2 0 87.70 111.61 12.99 o 7 2 0 280.87 264.80 21.18 o 8 2 0 545.03 463.99 26.88 o 9 2 0 11.02 3.40 13.36 o 10 2 0 555.00 571.42 32.91 o 11 2 0 15.63 -9.14 21.66 o 12 2 0 325.92 270.45 33.92 o 13 2 0 25.87 2.84 23.70 o 14 2 0 310.75 323.20 46.77 o 15 2 0 63.80 54.99 38.49 o 16 2 0 207.64 185.04 45.30 o 1 3 0 16382.83 17235.83 436.47 o 2 3 0 6825.57 7181.50 148.89 o 3 3 0 19231.64 20361.19 313.98 o 4 3 0 292.44 230.70 17.05 o 5 3 0 25323.62 25868.84 315.23 o 6 3 0 25.64 24.96 13.47 o 7 3 0 17028.62 17146.58 228.79 o 8 3 0 43.80 8.01 17.86 o 9 3 0 8116.16 8352.92 198.43 o 10 3 0 653.17 584.51 52.89 o 11 3 0 1662.24 1723.30 66.65 o 12 3 0 53.53 42.10 25.89 o 13 3 0 10.72 -36.47 24.32 o 14 3 0 359.30 405.67 54.21 o 15 3 0 105.95 70.42 53.96 o 16 3 0 3.17 105.32 62.74 o 0 4 0 39130.52 42265.36 1082.15 o 1 4 0 67510.84 69680.34 1249.88 o 2 4 0 18685.19 20313.41 385.33 o 3 4 0 25944.25 26766.46 361.79 o 4 4 0 4644.49 4631.23 130.50 o 5 4 0 5359.94 5297.77 98.71 o 6 4 0 3.33 19.85 17.66 o 7 4 0 56.93 46.18 21.80 o 8 4 0 24.07 45.56 48.82 o 9 4 0 1603.54 1519.65 75.05 o 10 4 0 1485.61 1385.77 74.20 o 11 4 0 3577.07 3980.09 127.53 o 12 4 0 944.86 920.37 68.84 o 13 4 0 636.00 874.96 70.51 o 14 4 0 504.82 587.70 64.59 o 15 4 0 658.31 801.87 99.29 o 1 5 0 1814.84 1776.24 67.34 o 2 5 0 720.58 728.56 35.89 o 3 5 0 163.17 175.37 21.79 o 4 5 0 8385.37 8044.06 202.84 o 5 5 0 629.28 709.57 98.81 o 6 5 0 8075.52 8518.37 165.08 o 7 5 0 808.83 918.68 54.34 o 8 5 0 3098.53 3161.65 108.11 o 9 5 0 1987.02 1907.15 89.56 o 10 5 0 376.78 396.67 53.53 o 11 5 0 368.85 410.61 58.41 o 12 5 0 0.48 9.55 42.20 o 13 5 0 10.08 69.00 56.49 o 14 5 0 0.85 35.97 62.13 o 0 6 0 1057.68 1021.61 68.76 o 1 6 0 294.98 244.50 37.92 o 2 6 0 94.60 85.39 30.70 o 3 6 0 137.00 148.14 32.59 o 4 6 0 132.88 89.02 42.64 o 5 6 0 4.71 -21.29 34.19 o 6 6 0 109.38 101.82 29.78 o 7 6 0 49.17 43.97 27.16 o 8 6 0 93.31 85.88 39.96 o 9 6 0 151.41 170.05 43.79 o 10 6 0 32.88 30.24 46.16 o 11 6 0 44.99 94.03 80.58 o 12 6 0 37.32 -91.11 86.46 o 13 6 0 1.58 45.21 102.26 o 1 7 0 634.61 702.79 58.47 o 2 7 0 3622.56 3821.03 177.49 o 3 7 0 609.63 565.71 56.13 o 4 7 0 3322.50 3356.90 255.19 o 5 7 0 2155.11 2202.59 150.79 o 6 7 0 2548.31 2354.01 101.44 o 7 7 0 1080.40 1016.72 73.38 o 8 7 0 1820.61 1917.55 176.71 o 9 7 0 929.15 789.90 133.48 o 10 7 0 602.46 586.26 121.98 o 11 7 0 234.06 171.13 71.52 o 12 7 0 30.66 -70.54 62.62 o 0 8 0 1176.97 1102.37 124.63 o 1 8 0 6730.55 7904.98 233.61 o 2 8 0 695.66 645.73 71.84 o 3 8 0 4284.31 4464.84 211.51 o 4 8 0 721.59 868.89 80.77 o 5 8 0 968.37 961.21 75.85 o 6 8 0 130.85 98.61 65.63 o 7 8 0 29.92 -19.11 67.56 o 8 8 0 2.24 27.58 57.08 o 9 8 0 181.63 145.95 74.30 o 10 8 0 69.77 64.89 67.79 o 1 9 0 243.49 213.75 72.05 o 2 9 0 10.87 9.31 42.06 o 3 9 0 235.68 306.49 65.73 o 5 9 0 910.96 799.61 183.60 o 6 9 0 174.80 120.06 151.37 o 7 9 0 417.17 410.13 99.44 o -17 0 1 15.03 11.88 65.86 o -15 0 1 23.84 11.00 51.19 o -11 0 1 525.07 528.15 49.19 o -9 0 1 8333.21 9417.58 213.99 o -7 0 1 11130.56 11769.36 241.80 o -5 0 1 4.42 16.41 8.14 o -1 0 1 43561.11 41022.93 724.40 o 1 0 1 35244.78 36373.25 518.81 o 3 0 1 46596.53 48326.29 852.75 o 5 0 1 41106.18 44962.05 809.49 o 7 0 1 7336.53 7658.23 248.91 o 9 0 1 10.04 26.93 16.74 o 11 0 1 1068.50 1149.06 78.22 o 13 0 1 1703.62 1826.31 249.21 o 15 0 1 2036.78 1991.01 112.46 o 17 0 1 761.20 798.62 116.42 o -17 1 1 296.83 334.90 64.06 o -16 1 1 88.24 66.34 40.27 o -15 1 1 733.85 700.57 73.75 o -14 1 1 153.29 118.20 38.98 o -13 1 1 1204.69 1070.41 64.87 o -12 1 1 297.34 217.46 27.42 o -11 1 1 50.54 33.28 17.40 o -10 1 1 311.74 291.76 25.97 o -9 1 1 353.35 346.97 30.22 o -8 1 1 478.40 455.00 22.59 o -7 1 1 5785.69 5857.27 93.27 o -6 1 1 3358.78 3521.07 58.20 o -5 1 1 20114.97 20751.27 251.25 o -4 1 1 14.76 21.83 12.85 o -3 1 1 41993.91 44456.66 556.12 o -2 1 1 884.07 871.82 23.74 o -1 1 1 29027.21 31261.01 554.18 o 0 1 1 2622.35 2696.20 85.45 o 1 1 1 9565.61 10114.47 134.15 o 2 1 1 984.25 929.47 30.78 o 3 1 1 14.60 2.41 6.16 o 4 1 1 7026.17 7664.22 102.51 o 5 1 1 4272.07 4289.15 68.51 o 6 1 1 7287.97 7449.60 107.56 o 7 1 1 22397.74 23572.31 288.23 o 8 1 1 1557.56 1318.30 45.20 o 9 1 1 6370.48 6625.78 132.75 o 10 1 1 1999.62 1787.96 52.26 o 11 1 1 2114.00 2223.12 81.81 o 12 1 1 76.63 27.02 19.59 o 13 1 1 1719.39 1717.73 64.46 o 14 1 1 133.98 156.22 38.20 o 15 1 1 490.12 491.46 54.95 o 16 1 1 77.68 33.09 40.36 o 17 1 1 23.17 -5.97 46.19 o -17 2 1 184.30 115.74 47.87 o -16 2 1 70.43 88.83 41.55 o -15 2 1 910.76 1046.00 73.66 o -14 2 1 861.91 880.87 65.36 o -13 2 1 3662.87 3821.74 102.41 o -12 2 1 1034.66 1032.68 53.02 o -11 2 1 1334.77 1288.15 55.01 o -10 2 1 1594.35 1577.43 56.40 o -9 2 1 5339.69 5693.61 111.56 o -8 2 1 1037.79 1011.43 43.79 o -7 2 1 1391.55 1417.27 37.80 o -6 2 1 202.75 187.18 15.32 o -5 2 1 123.05 121.60 11.53 o -4 2 1 6.60 5.07 6.87 o -3 2 1 790.22 835.62 37.91 o -2 2 1 16672.60 18700.36 378.96 o -1 2 1 19028.37 20657.19 381.20 o 0 2 1 4225.35 4454.72 98.69 o 1 2 1 338.03 269.34 20.54 o 2 2 1 3667.23 3581.87 61.69 o 3 2 1 590.95 568.36 32.89 o 4 2 1 1530.74 1347.47 36.33 o 5 2 1 7028.43 6905.22 113.69 o 6 2 1 2803.95 2568.25 54.20 o 7 2 1 5032.56 4864.05 83.36 o 8 2 1 1029.44 1015.85 37.20 o 9 2 1 4253.69 4276.92 82.81 o 10 2 1 371.13 341.08 27.72 o 11 2 1 2395.92 2483.91 65.51 o 12 2 1 342.75 339.52 42.33 o 13 2 1 368.63 306.82 44.75 o 14 2 1 69.01 66.66 30.35 o 15 2 1 38.35 85.22 40.09 o 16 2 1 49.38 93.22 43.23 o -16 3 1 41.62 63.97 46.75 o -15 3 1 256.96 273.55 58.54 o -14 3 1 396.23 397.12 53.99 o -13 3 1 812.25 858.14 63.42 o -12 3 1 8.51 14.46 24.85 o -11 3 1 17.17 -4.92 22.73 o -10 3 1 20.86 -8.65 18.37 o -9 3 1 1938.07 1819.37 61.58 o -8 3 1 997.87 958.37 41.08 o -7 3 1 2029.48 1967.54 49.91 o -6 3 1 6372.04 6525.75 125.48 o -5 3 1 6352.33 6499.91 139.94 o -4 3 1 11938.34 12311.51 354.56 o -3 3 1 10968.21 12185.90 213.93 o -2 3 1 13075.42 13006.20 243.77 o -1 3 1 32.05 24.95 13.84 o 0 3 1 1486.50 1330.92 84.79 o 1 3 1 14585.13 15598.35 214.35 o 2 3 1 430.53 476.74 24.30 o 3 3 1 1020.03 946.10 31.70 o 4 3 1 3293.80 3260.67 65.00 o 5 3 1 19.39 19.92 14.54 o 6 3 1 17631.66 18307.10 262.46 o 7 3 1 325.12 253.42 38.00 o 8 3 1 17829.26 18311.64 305.15 o 9 3 1 357.68 325.50 38.26 o 10 3 1 2156.76 2139.42 151.78 o 11 3 1 68.66 67.45 30.96 o 12 3 1 1107.55 1015.25 68.07 o 13 3 1 123.71 126.82 38.51 o 14 3 1 504.00 588.00 60.84 o 15 3 1 136.41 209.94 61.34 o 16 3 1 3.81 5.44 101.12 o -15 4 1 108.47 66.55 80.14 o -14 4 1 301.09 295.67 53.27 o -13 4 1 266.84 352.45 53.57 o -12 4 1 504.13 536.50 58.41 o -11 4 1 77.53 36.48 38.66 o -10 4 1 2346.24 2280.28 91.88 o -9 4 1 1224.14 1330.99 72.22 o -8 4 1 1435.98 1377.39 76.25 o -7 4 1 391.97 364.82 36.07 o -6 4 1 961.45 846.19 66.34 o -5 4 1 189.22 163.56 29.84 o -4 4 1 6.75 31.31 11.72 o -3 4 1 522.41 494.39 62.99 o -2 4 1 16576.88 17636.89 279.24 o 0 4 1 11624.28 12013.02 246.60 o 1 4 1 13862.11 14788.45 212.25 o 2 4 1 21367.57 23245.78 317.38 o 3 4 1 9038.68 9510.82 150.74 o 4 4 1 11902.04 12549.28 190.75 o 5 4 1 1333.30 1302.62 39.93 o 6 4 1 5724.38 5628.75 106.26 o 7 4 1 353.21 280.02 34.65 o 8 4 1 410.12 397.01 43.19 o 9 4 1 6.00 9.75 24.66 o 10 4 1 502.74 507.55 51.44 o 11 4 1 318.52 315.13 46.94 o 12 4 1 340.66 370.96 50.07 o 13 4 1 859.87 917.06 71.85 o 14 4 1 1172.54 1429.47 162.43 o 15 4 1 316.11 394.43 124.44 o -15 5 1 1.76 -0.57 57.29 o -14 5 1 193.90 118.29 68.51 o -13 5 1 244.62 233.42 52.72 o -12 5 1 109.19 30.29 38.17 o -11 5 1 205.15 117.95 50.89 o -10 5 1 33.16 56.47 34.72 o -9 5 1 232.62 200.71 37.72 o -8 5 1 1695.31 1680.37 73.34 o -7 5 1 100.00 73.66 28.13 o -6 5 1 2820.19 2628.51 95.34 o -5 5 1 904.26 845.12 56.37 o -4 5 1 5316.17 5544.90 137.61 o -3 5 1 777.74 642.13 68.76 o -2 5 1 5052.89 5212.11 112.13 o -1 5 1 609.59 552.50 31.27 o 0 5 1 696.28 679.72 34.91 o 1 5 1 1851.32 1971.94 71.78 o 2 5 1 2077.29 2128.40 58.98 o 3 5 1 3154.25 3136.22 86.10 o 4 5 1 146.21 166.37 35.03 o 5 5 1 4676.89 4644.65 107.59 o 6 5 1 324.44 305.00 39.20 o 7 5 1 4601.31 4768.62 130.19 o 8 5 1 299.13 318.97 43.46 o 9 5 1 3329.75 3413.08 115.09 o 10 5 1 367.60 412.47 52.36 o 11 5 1 515.44 500.10 90.68 o 12 5 1 470.26 548.86 176.33 o 13 5 1 4.59 -52.98 48.73 o 14 5 1 445.08 542.73 96.72 o -13 6 1 13.98 66.66 67.51 o -12 6 1 1104.94 1235.87 120.40 o -11 6 1 185.54 245.20 64.39 o -10 6 1 1918.34 1865.49 103.51 o -9 6 1 19.35 -2.23 31.73 o -8 6 1 999.61 928.94 95.09 o -7 6 1 108.53 75.12 29.65 o -6 6 1 648.59 751.61 62.48 o -5 6 1 0.78 -4.77 25.94 o -4 6 1 33.20 76.32 28.77 o -3 6 1 130.01 59.85 31.60 o -2 6 1 641.72 691.43 82.04 o -1 6 1 37.71 41.35 20.16 o 0 6 1 56.91 55.45 18.51 o 1 6 1 2.87 57.38 42.16 o 2 6 1 2768.16 2820.12 73.80 o 3 6 1 686.66 703.19 72.34 o 4 6 1 924.62 898.13 59.35 o 5 6 1 615.84 720.31 49.91 o 6 6 1 2176.95 2110.04 86.82 o 7 6 1 2.66 6.54 28.33 o 8 6 1 1994.33 2057.31 150.00 o 9 6 1 28.68 31.64 51.79 o 10 6 1 379.96 411.03 78.95 o 11 6 1 186.31 180.68 71.17 o 12 6 1 399.27 435.25 88.70 o 13 6 1 35.73 48.59 67.85 o -12 7 1 6.37 42.28 92.40 o -11 7 1 11.50 39.91 65.50 o -10 7 1 55.11 89.85 64.10 o -9 7 1 12.79 -0.96 36.04 o -8 7 1 340.22 254.87 46.75 o -7 7 1 25.54 25.54 32.21 o -6 7 1 1007.76 1004.37 93.00 o -5 7 1 434.67 467.74 98.00 o -4 7 1 2287.15 2693.89 116.26 o -3 7 1 777.55 605.04 67.77 o -2 7 1 3125.22 3236.15 113.38 o -1 7 1 758.00 735.37 51.05 o 0 7 1 492.13 552.81 156.36 o 1 7 1 541.23 557.16 44.77 o 2 7 1 539.12 533.97 52.13 o 3 7 1 391.04 462.62 50.93 o 4 7 1 14.23 41.24 31.53 o 5 7 1 1614.73 1660.23 84.09 o 6 7 1 915.35 819.73 65.84 o 7 7 1 1505.00 1310.68 149.41 o 8 7 1 423.27 454.37 82.35 o 9 7 1 630.87 646.12 188.09 o 10 7 1 463.55 359.40 88.17 o 11 7 1 240.52 185.09 75.97 o 12 7 1 276.98 153.90 158.19 o -10 8 1 219.86 90.40 74.32 o -9 8 1 151.07 79.12 68.05 o -8 8 1 272.63 317.02 173.87 o -7 8 1 4.52 41.77 37.86 o -6 8 1 151.14 184.78 50.08 o -5 8 1 9.73 -57.75 50.05 o -4 8 1 26.45 4.03 39.14 o -3 8 1 149.13 134.67 46.02 o -2 8 1 824.16 876.82 134.56 o -1 8 1 434.71 354.88 60.98 o 0 8 1 2121.36 2308.58 204.90 o 1 8 1 79.13 87.18 44.38 o 2 8 1 4663.09 5014.65 175.12 o 3 8 1 486.44 416.35 67.20 o 4 8 1 1568.67 1697.08 170.46 o 5 8 1 339.74 338.65 198.90 o 6 8 1 677.08 644.11 95.05 o 7 8 1 32.49 -47.18 53.86 o 8 8 1 34.97 64.66 62.59 o 9 8 1 1.24 13.63 63.56 o 10 8 1 96.19 77.62 72.35 o -7 9 1 100.70 103.71 70.51 o -6 9 1 273.14 227.98 88.41 o -5 9 1 268.48 410.71 131.46 o -4 9 1 105.78 -12.39 60.93 o -3 9 1 268.86 167.78 65.16 o -2 9 1 115.41 105.50 49.28 o -1 9 1 228.71 283.83 61.21 o 0 9 1 5.01 21.73 44.33 o 1 9 1 40.05 55.05 50.88 o 2 9 1 0.97 -64.85 54.35 o 3 9 1 134.35 214.38 87.98 o 4 9 1 74.74 103.15 80.27 o 5 9 1 168.35 240.93 100.24 o 6 9 1 267.46 332.56 89.72 o 7 9 1 36.31 -22.35 62.18 o -16 0 2 250.25 218.30 76.85 o -14 0 2 40.37 75.45 38.78 o -12 0 2 628.21 593.21 81.66 o -10 0 2 157.04 88.92 52.06 o -8 0 2 2039.83 1982.38 71.55 o -4 0 2 29246.96 31293.00 454.38 o -2 0 2 36831.13 38611.13 682.30 o 0 0 2 212.27 173.64 10.73 o 2 0 2 2986.70 3294.72 60.25 o 4 0 2 7329.23 7325.82 127.32 o 6 0 2 11530.35 11886.13 246.11 o 8 0 2 11365.43 11794.87 317.27 o 10 0 2 5590.27 5966.69 281.98 o 12 0 2 299.41 421.38 43.92 o 14 0 2 50.89 -5.71 37.75 o 16 0 2 219.75 154.97 68.64 o -17 1 2 214.44 229.00 58.49 o -16 1 2 373.81 254.15 49.11 o -15 1 2 269.64 376.18 51.83 o -14 1 2 1216.58 1256.72 73.70 o -13 1 2 33.70 38.46 31.44 o -12 1 2 6217.79 6376.07 134.12 o -11 1 2 38.53 -7.07 16.18 o -10 1 2 1242.20 1247.37 43.68 o -9 1 2 6388.92 6336.76 152.25 o -8 1 2 16.90 12.23 9.84 o -7 1 2 12491.60 12908.80 158.72 o -6 1 2 2812.87 2813.59 51.01 o -5 1 2 25399.09 26041.99 342.94 o -4 1 2 3279.49 3353.62 52.03 o -3 1 2 46009.77 46459.10 580.56 o -2 1 2 552.77 517.79 14.42 o -1 1 2 6027.39 6250.61 86.14 o 0 1 2 37043.69 38227.77 474.93 o 1 1 2 1462.44 1526.63 34.49 o 2 1 2 1937.71 1879.35 41.71 o 3 1 2 1361.11 1262.05 35.45 o 4 1 2 10489.69 10664.02 151.14 o 5 1 2 2789.78 2564.52 111.76 o 6 1 2 188.61 264.81 19.61 o 7 1 2 625.59 574.09 25.90 o 8 1 2 115.86 127.51 21.57 o 9 1 2 184.73 190.39 27.77 o 10 1 2 398.33 380.75 39.16 o 11 1 2 246.11 251.94 30.21 o 12 1 2 913.66 931.65 78.64 o 13 1 2 294.92 213.99 29.77 o 14 1 2 1084.91 1143.68 68.47 o 15 1 2 92.03 87.47 38.96 o 16 1 2 503.35 484.38 57.14 o -17 2 2 9.94 22.88 59.94 o -16 2 2 10.92 13.54 40.57 o -15 2 2 28.48 -6.25 35.36 o -14 2 2 1700.29 1817.06 98.59 o -13 2 2 555.74 589.65 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