data_2240029 _cell_angle_alpha 90.000 _cell_angle_beta 98.945 _cell_angle_gamma 90.000 _cell_length_a 5.7930 _cell_length_b 14.0910 _cell_length_c 22.0640 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.8621 _cod_data_source_file pk2530Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CuPS.SCN Occupancy factors varied' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.82 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y+1/2, z+1/2' '-x, -y, -z' '-x, 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 1 0 0 24619.37 23511.41 1179.57 o 2 0 0 14.33 12.80 12.25 o 3 0 0 2543.99 2380.11 132.42 o 4 0 0 1855.87 1952.95 120.00 o 5 0 0 2574.23 2704.10 168.26 o 6 0 0 7.71 30.94 38.55 o 1 1 0 12767.65 12929.89 651.15 o 2 1 0 954.64 1108.17 64.34 o 3 1 0 9675.07 9672.52 497.93 o 4 1 0 3428.70 3465.61 196.67 o 5 1 0 1093.66 1275.91 97.06 o 6 1 0 1303.00 1487.44 106.66 o 0 2 0 9106.23 9564.80 751.62 o 1 2 0 5689.46 5464.71 278.88 o 2 2 0 1826.35 1967.73 108.32 o 3 2 0 2588.35 2653.26 148.71 o 4 2 0 5237.06 5306.76 290.48 o 5 2 0 212.37 233.79 51.22 o 6 2 0 94.03 119.93 43.98 o 1 3 0 12005.00 12212.49 617.72 o 2 3 0 2358.57 2337.83 130.51 o 3 3 0 7007.25 7152.39 375.31 o 4 3 0 729.66 714.58 68.99 o 5 3 0 169.38 166.53 50.98 o 6 3 0 1023.08 1078.55 92.34 o 0 4 0 16270.36 16667.46 1311.25 o 1 4 0 20.46 39.89 15.78 o 2 4 0 1900.14 1853.67 105.77 o 3 4 0 2461.65 2491.95 144.54 o 4 4 0 1551.59 1545.75 107.20 o 5 4 0 1522.24 1611.36 119.93 o 6 4 0 67.63 86.62 41.23 o 1 5 0 2138.37 2239.44 122.99 o 2 5 0 567.33 607.78 47.28 o 3 5 0 5663.20 5877.84 315.98 o 4 5 0 643.98 717.93 69.83 o 5 5 0 85.67 104.14 49.56 o 6 5 0 780.57 661.15 62.08 o 0 6 0 370.53 373.73 46.86 o 1 6 0 202.50 195.97 24.75 o 2 6 0 268.11 284.95 34.03 o 3 6 0 1820.52 1858.22 120.16 o 4 6 0 2060.27 2068.90 140.53 o 5 6 0 276.25 265.10 55.16 o 6 6 0 236.19 219.68 36.14 o 1 7 0 6496.08 6570.74 344.00 o 2 7 0 2299.95 2159.86 127.95 o 3 7 0 2126.22 2078.20 131.67 o 4 7 0 134.40 175.94 49.64 o 5 7 0 160.25 143.27 47.92 o 0 8 0 19483.26 18834.68 1493.90 o 1 8 0 3626.99 3669.68 202.70 o 2 8 0 19.73 2.98 12.56 o 3 8 0 813.47 783.85 70.81 o 4 8 0 740.89 789.15 79.68 o 5 8 0 884.52 896.19 81.44 o 1 9 0 1121.69 1115.55 78.91 o 2 9 0 39.28 27.56 34.24 o 3 9 0 5239.17 5265.34 296.51 o 4 9 0 1257.98 1514.85 112.30 o 5 9 0 1091.22 1126.57 90.08 o 0 10 0 837.69 765.63 97.34 o 1 10 0 4072.33 4077.25 230.34 o 2 10 0 366.28 393.73 53.13 o 3 10 0 225.37 245.11 50.99 o 4 10 0 500.15 493.45 62.89 o 5 10 0 0.03 1.88 12.56 o 1 11 0 1.62 0.00 13.66 o 2 11 0 208.69 191.76 47.14 o 3 11 0 121.76 109.25 45.16 o 4 11 0 52.64 24.89 44.61 o 0 12 0 7906.58 8180.72 678.89 o 1 12 0 1603.67 1736.46 119.41 o 2 12 0 2138.99 2099.60 139.36 o 3 12 0 936.33 927.42 82.08 o 4 12 0 7.56 1.96 12.56 o 1 13 0 201.21 187.12 45.96 o 2 13 0 51.60 47.20 40.29 o 3 13 0 277.37 271.94 43.06 o 4 13 0 371.36 347.04 40.01 o 0 14 0 4.20 2.51 12.56 o 1 14 0 271.11 275.39 46.67 o 2 14 0 0.19 0.00 12.88 o 3 14 0 111.63 84.51 30.63 o 1 15 0 357.85 398.93 46.05 o 2 15 0 168.05 166.38 31.58 o 0 16 0 17.04 1.65 12.56 o 1 16 0 67.05 67.78 24.90 o -6 1 1 69.87 68.80 44.14 o -5 1 1 827.60 910.48 79.70 o -4 1 1 160.57 190.88 38.88 o -3 1 1 208.49 209.00 28.36 o -2 1 1 562.02 599.43 40.30 o -1 1 1 34667.36 33789.63 1695.39 o 0 1 1 1394.05 1490.72 76.76 o 1 1 1 960.35 872.98 48.64 o 2 1 1 24.43 36.28 15.08 o 3 1 1 456.47 386.71 36.41 o 4 1 1 2247.86 2240.82 136.06 o 5 1 1 744.59 780.51 73.70 o 6 1 1 325.32 354.33 51.47 o -6 2 1 66.96 77.83 43.11 o -5 2 1 174.09 184.91 54.91 o -4 2 1 13.72 50.02 34.00 o -3 2 1 1203.89 1179.27 77.08 o -2 2 1 1370.60 1459.86 83.48 o -1 2 1 6.30 19.24 12.17 o 0 2 1 21439.35 22739.30 1141.16 o 1 2 1 531.57 558.41 34.75 o 2 2 1 7452.03 7273.20 373.40 o 3 2 1 2308.88 2269.83 129.75 o 4 2 1 523.32 548.40 56.53 o 5 2 1 84.64 81.76 45.24 o 6 2 1 547.75 560.06 63.37 o -6 3 1 1356.27 1437.03 108.80 o -5 3 1 492.18 502.63 66.27 o -4 3 1 1193.69 1237.97 93.64 o -3 3 1 1.43 16.25 28.97 o -2 3 1 6333.46 6568.11 339.76 o -1 3 1 4375.30 4213.22 217.75 o 0 3 1 344.73 319.41 23.53 o 1 3 1 7655.15 7514.47 382.92 o 2 3 1 217.75 210.29 23.18 o 3 3 1 12741.04 12891.90 662.40 o 4 3 1 487.27 421.14 56.76 o 5 3 1 1062.61 1155.77 94.69 o 6 3 1 64.92 74.37 41.15 o -6 4 1 17.87 3.93 12.56 o -5 4 1 291.72 325.53 59.40 o -4 4 1 5321.89 5668.64 312.55 o -3 4 1 2995.06 3091.61 174.70 o -2 4 1 4834.32 4863.48 256.18 o -1 4 1 6534.22 6331.97 325.24 o 0 4 1 5886.09 5644.30 289.52 o 1 4 1 15245.22 16401.22 829.09 o 2 4 1 15850.37 15393.07 782.73 o 3 4 1 702.23 654.74 55.23 o 4 4 1 2644.43 2695.36 165.57 o 5 4 1 2522.68 2753.30 174.79 o 6 4 1 3351.82 3423.37 205.35 o -6 5 1 754.32 646.31 60.89 o -5 5 1 10.38 3.30 12.56 o -4 5 1 437.02 480.11 59.50 o -3 5 1 98.10 125.74 32.99 o -2 5 1 141.31 149.49 27.89 o -1 5 1 803.06 746.70 48.68 o 0 5 1 1506.09 1503.26 84.65 o 1 5 1 2276.41 2201.42 121.22 o 2 5 1 18406.37 17939.54 912.29 o 3 5 1 17906.98 17656.19 905.13 o 4 5 1 65.37 60.63 41.31 o 5 5 1 822.15 936.97 85.36 o 6 5 1 97.91 108.46 33.22 o -6 6 1 126.68 115.39 32.68 o -5 6 1 0.68 3.22 12.56 o -4 6 1 543.03 499.33 64.86 o -3 6 1 1797.77 1816.48 115.50 o -2 6 1 4955.05 5291.17 281.42 o -1 6 1 1569.83 1582.63 92.38 o 0 6 1 37.36 42.96 17.98 o 1 6 1 7460.66 7341.99 380.24 o 2 6 1 43.73 39.74 25.44 o 3 6 1 268.46 236.82 42.59 o 4 6 1 8.17 2.91 12.56 o 5 6 1 66.19 55.84 47.43 o 6 6 1 1167.14 981.45 75.47 o -6 7 1 0.57 1.57 12.56 o -5 7 1 247.46 208.12 51.15 o -4 7 1 11.27 4.32 12.56 o -3 7 1 124.76 129.68 39.43 o -2 7 1 263.24 280.13 37.01 o -1 7 1 389.12 344.73 34.75 o 0 7 1 1217.88 1263.64 77.81 o 1 7 1 85.35 117.65 25.68 o 2 7 1 823.46 832.74 62.88 o 3 7 1 747.27 809.09 69.38 o 4 7 1 393.42 407.58 59.10 o 5 7 1 86.41 94.71 45.08 o -5 8 1 91.89 89.93 42.80 o -4 8 1 4.52 3.06 12.56 o -3 8 1 323.82 394.72 53.20 o -2 8 1 2268.61 2100.08 130.26 o -1 8 1 3491.88 3424.36 190.25 o 0 8 1 880.55 956.90 66.05 o 1 8 1 300.81 327.63 37.88 o 2 8 1 486.49 526.60 51.89 o 3 8 1 603.51 635.37 66.37 o 4 8 1 719.03 818.76 78.10 o 5 8 1 988.66 1081.24 89.10 o -5 9 1 6.84 0.00 13.35 o -4 9 1 174.16 193.94 50.82 o -3 9 1 2392.67 2477.18 158.64 o -2 9 1 2888.14 2993.47 176.45 o -1 9 1 8185.95 8397.09 441.99 o 0 9 1 1601.21 1651.29 104.57 o 1 9 1 161.89 137.08 33.70 o 2 9 1 351.28 354.04 47.70 o 3 9 1 80.58 70.68 45.39 o 4 9 1 776.54 840.83 80.55 o 5 9 1 9.59 3.30 12.56 o -5 10 1 757.92 710.32 62.08 o -4 10 1 3697.37 3891.61 229.06 o -3 10 1 291.38 275.01 52.25 o -2 10 1 239.23 206.94 45.25 o -1 10 1 236.10 205.92 40.85 o 0 10 1 3066.26 3195.50 184.93 o 1 10 1 2887.23 2919.47 171.93 o 2 10 1 11.42 3.69 12.56 o 3 10 1 16.74 2.91 12.56 o 4 10 1 30.45 4.00 12.56 o 5 10 1 197.16 181.79 33.31 o -4 11 1 11.00 3.61 12.56 o -3 11 1 81.76 63.53 43.19 o -2 11 1 309.15 335.37 53.12 o -1 11 1 125.62 123.63 41.24 o 0 11 1 96.07 96.52 39.74 o 1 11 1 832.80 795.11 72.78 o 2 11 1 2.04 2.83 12.56 o 3 11 1 615.65 636.46 67.55 o 4 11 1 152.79 118.30 39.51 o -4 12 1 8.01 2.04 12.56 o -3 12 1 439.20 551.63 60.76 o -2 12 1 1212.91 1216.49 95.75 o -1 12 1 1181.80 1303.90 97.16 o 0 12 1 156.76 159.06 44.77 o 1 12 1 176.35 172.97 45.48 o 2 12 1 275.97 248.68 52.80 o 3 12 1 74.78 58.12 39.50 o 4 12 1 150.63 143.36 33.23 o -4 13 1 243.47 228.26 34.42 o -3 13 1 281.94 251.20 42.51 o -2 13 1 4.76 0.00 13.90 o -1 13 1 1002.79 924.46 82.95 o 0 13 1 0.89 0.00 9.97 o 1 13 1 741.78 830.61 74.57 o 2 13 1 2667.51 2753.74 169.41 o 3 13 1 970.18 927.12 77.21 o -3 14 1 173.64 151.61 34.64 o -2 14 1 13.12 2.28 12.56 o -1 14 1 120.41 94.80 39.27 o 0 14 1 475.77 558.43 59.82 o 1 14 1 159.92 145.16 40.92 o 2 14 1 10.20 2.28 12.56 o 3 14 1 0.86 0.00 11.31 o -2 15 1 100.74 92.29 32.04 o -1 15 1 82.04 67.23 31.96 o 0 15 1 37.70 24.03 34.71 o 1 15 1 1.83 2.04 12.56 o 2 15 1 0.24 1.81 12.56 o -1 16 1 88.05 74.06 24.74 o 0 16 1 75.46 69.82 25.84 o 1 16 1 20.97 2.12 12.56 o -6 0 2 168.29 142.41 43.60 o -5 0 2 314.11 429.90 56.65 o -4 0 2 20133.21 20200.70 1032.34 o -3 0 2 16273.62 15452.51 786.26 o -2 0 2 1748.70 1697.16 94.49 o -1 0 2 2962.57 2822.29 144.94 o 0 0 2 5846.14 5807.99 292.31 o 1 0 2 3374.31 3303.38 169.57 o 2 0 2 1929.77 1649.02 91.35 o 3 0 2 4784.56 4798.80 254.68 o 4 0 2 3338.62 3258.25 185.92 o 5 0 2 5267.29 5244.74 296.55 o 6 0 2 3525.61 3665.98 216.40 o -6 1 2 91.14 117.57 43.51 o -5 1 2 3567.70 3864.19 226.29 o -4 1 2 15171.54 15119.68 779.81 o -3 1 2 401.34 457.80 40.88 o -2 1 2 1271.30 1239.25 72.49 o -1 1 2 16231.36 16012.01 805.55 o 0 1 2 16181.88 18158.16 894.94 o 1 1 2 1064.93 1047.60 57.66 o 2 1 2 3483.59 3354.63 176.58 o 3 1 2 3625.93 3599.81 194.96 o 4 1 2 24.61 25.05 31.25 o 5 1 2 199.31 233.55 51.06 o 6 1 2 870.13 885.66 80.34 o -6 2 2 117.42 102.42 50.74 o -5 2 2 90.67 67.78 65.50 o -4 2 2 3437.15 3512.36 203.01 o -3 2 2 3037.92 3015.73 168.02 o -2 2 2 420.42 417.21 33.59 o -1 2 2 2868.71 2655.20 138.72 o 0 2 2 348.36 352.56 23.08 o 1 2 2 1103.70 1011.18 57.23 o 2 2 2 6792.43 6353.23 327.46 o 3 2 2 1909.68 1868.43 110.24 o 4 2 2 1795.24 1829.30 116.89 o 5 2 2 526.08 564.78 65.17 o 6 2 2 385.56 422.61 56.12 o -6 3 2 67.32 74.84 47.91 o -5 3 2 480.11 534.14 68.86 o -4 3 2 1233.26 1295.67 94.52 o -3 3 2 2459.96 2387.10 138.98 o -2 3 2 3360.80 3179.33 170.47 o -1 3 2 251.49 204.20 20.76 o 0 3 2 37250.37 38865.63 1950.05 o 1 3 2 11442.91 11271.55 570.92 o 2 3 2 12307.10 11752.09 598.95 o 3 3 2 9123.04 8757.50 455.96 o 4 3 2 1251.39 1246.90 92.39 o 5 3 2 24.89 4.40 12.56 o 6 3 2 369.52 371.28 54.07 o -6 4 2 861.86 964.82 82.70 o -5 4 2 1376.25 1489.90 116.35 o -4 4 2 1840.44 1909.64 126.28 o -3 4 2 1286.78 1286.43 85.67 o -2 4 2 66.29 65.50 20.42 o -1 4 2 1652.29 1598.39 89.25 o 0 4 2 1854.90 1786.92 97.19 o 1 4 2 5372.81 5329.04 275.39 o 2 4 2 2218.64 2347.12 130.63 o 3 4 2 202.11 177.79 32.45 o 4 4 2 34.89 30.63 38.01 o 5 4 2 128.57 119.07 49.40 o 6 4 2 641.41 623.78 57.10 o -6 5 2 833.82 918.62 79.63 o -5 5 2 529.82 507.24 68.48 o -4 5 2 0.62 4.00 12.56 o -3 5 2 1005.04 1010.04 74.64 o -2 5 2 629.49 577.93 44.77 o -1 5 2 4094.85 3991.39 210.57 o 0 5 2 545.37 652.22 42.89 o 1 5 2 4042.95 4030.95 212.60 o 2 5 2 114.41 109.34 23.88 o 3 5 2 5467.28 5466.04 295.81 o 4 5 2 5.02 3.93 12.56 o 5 5 2 419.86 405.40 60.52 o 6 5 2 161.03 145.64 33.86 o -6 6 2 13.00 2.04 12.56 o -5 6 2 2.40 0.00 15.39 o -4 6 2 179.37 218.69 50.67 o -3 6 2 1.09 3.14 12.56 o -2 6 2 535.10 522.14 44.75 o -1 6 2 1300.65 1287.66 77.46 o 0 6 2 341.45 337.67 30.43 o 1 6 2 1700.08 1710.49 99.59 o 2 6 2 3990.69 3808.51 207.83 o 3 6 2 13.83 3.14 12.56 o 4 6 2 650.94 678.12 69.83 o 5 6 2 49.59 30.23 54.19 o 6 6 2 299.73 267.19 38.11 o -6 7 2 78.02 59.14 27.25 o -5 7 2 511.69 511.79 64.70 o -4 7 2 593.25 668.12 71.47 o -3 7 2 2346.46 2248.66 140.28 o -2 7 2 1169.33 1111.50 76.26 o -1 7 2 6571.61 6328.27 332.03 o 0 7 2 82.55 71.32 22.46 o 1 7 2 65.94 70.29 23.48 o 2 7 2 809.67 806.24 61.93 o 3 7 2 118.73 141.61 39.98 o 4 7 2 68.22 53.87 45.94 o 5 7 2 2108.62 2047.44 138.74 o -5 8 2 470.37 442.26 58.25 o -4 8 2 3246.43 3461.26 208.62 o -3 8 2 5280.60 5245.13 293.23 o -2 8 2 2882.45 3001.61 173.98 o -1 8 2 3269.56 3227.37 180.22 o 0 8 2 1.76 28.19 39.81 o 1 8 2 1037.00 1152.04 77.33 o 2 8 2 129.74 100.85 33.70 o 3 8 2 1050.05 1006.66 83.44 o 4 8 2 416.55 440.22 60.75 o 5 8 2 1411.50 1459.10 104.24 o -5 9 2 2390.80 2549.83 159.48 o -4 9 2 1259.37 1338.22 104.66 o -3 9 2 386.71 354.84 54.46 o -2 9 2 1034.06 936.50 75.02 o -1 9 2 7792.85 7865.26 415.72 o 0 9 2 11702.85 11767.08 609.89 o 1 9 2 3347.74 3404.48 193.12 o 2 9 2 2201.94 2110.10 133.03 o 3 9 2 648.73 683.94 68.81 o 4 9 2 606.85 578.97 65.74 o 5 9 2 56.57 85.21 35.26 o -5 10 2 7.57 0.00 11.86 o -4 10 2 115.35 108.39 44.85 o -3 10 2 378.17 367.09 56.35 o -2 10 2 2174.92 2170.95 139.32 o -1 10 2 41.10 41.70 35.49 o 0 10 2 8.50 1.26 12.56 o 1 10 2 158.64 135.26 38.18 o 2 10 2 663.92 704.82 67.32 o 3 10 2 3.68 2.83 12.56 o 4 10 2 56.83 60.15 40.91 o 5 10 2 478.61 474.26 47.88 o -4 11 2 1128.48 1156.79 91.81 o -3 11 2 2318.11 2289.24 150.47 o -2 11 2 876.34 805.70 76.40 o -1 11 2 306.30 271.17 47.62 o 0 11 2 75.59 67.15 39.82 o 1 11 2 119.74 71.71 39.66 o 2 11 2 1565.30 1509.73 110.96 o 3 11 2 649.95 648.22 67.63 o 4 11 2 7.75 0.00 13.19 o -4 12 2 342.44 343.59 45.58 o -3 12 2 1954.53 2063.28 134.34 o -2 12 2 1127.02 1144.13 92.19 o -1 12 2 529.49 553.07 64.54 o 0 12 2 193.55 209.98 47.21 o 1 12 2 1340.66 1330.84 100.27 o 2 12 2 480.26 497.51 60.53 o 3 12 2 555.84 649.36 64.71 o 4 12 2 311.52 279.76 40.63 o -4 13 2 179.69 158.61 29.93 o -3 13 2 7.30 3.22 12.56 o -2 13 2 36.70 26.62 47.43 o -1 13 2 306.77 271.72 49.50 o 0 13 2 384.33 357.90 53.44 o 1 13 2 3365.25 3615.59 213.67 o 2 13 2 648.08 672.69 67.95 o 3 13 2 87.92 60.94 33.77 o -3 14 2 23.14 18.30 32.82 o -2 14 2 12.37 2.12 12.56 o -1 14 2 762.48 797.80 71.82 o 0 14 2 173.26 162.21 42.58 o 1 14 2 905.56 914.77 76.72 o 2 14 2 2062.42 2064.97 132.82 o 3 14 2 575.65 542.64 52.53 o -2 15 2 4.23 0.00 11.39 o -1 15 2 45.91 57.48 31.88 o 0 15 2 845.27 884.11 70.97 o 1 15 2 115.33 118.52 33.38 o 2 15 2 204.72 192.17 34.25 o -1 16 2 277.10 284.39 37.56 o 0 16 2 31.61 24.50 24.50 o 1 16 2 16.56 2.12 12.56 o -6 1 3 122.50 90.95 43.36 o -5 1 3 2502.24 2619.40 167.52 o -4 1 3 8485.71 8713.62 461.77 o -3 1 3 197.09 168.84 28.52 o -2 1 3 405.40 453.70 33.59 o -1 1 3 8275.01 8000.83 404.90 o 0 1 3 22.81 29.53 8.87 o 1 1 3 3285.38 3089.62 159.89 o 2 1 3 3565.82 3355.19 176.93 o 3 1 3 721.07 599.21 47.53 o 4 1 3 368.57 367.18 48.73 o 5 1 3 1108.47 1248.94 96.28 o 6 1 3 43.03 44.37 37.85 o -6 2 3 1787.13 1938.61 134.30 o -5 2 3 2837.02 3133.91 197.21 o -4 2 3 1014.09 1072.77 83.05 o -3 2 3 584.92 607.58 50.34 o -2 2 3 11501.09 11739.20 597.41 o -1 2 3 510.52 517.90 33.79 o 0 2 3 120.99 118.68 13.91 o 1 2 3 17.90 13.19 13.74 o 2 2 3 6530.53 6313.37 325.93 o 3 2 3 4082.36 3819.66 207.93 o 4 2 3 37.70 50.65 34.55 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