data_2300471 _cell_angle_alpha 90.000 _cell_angle_beta 98.041 _cell_angle_gamma 90.000 _cell_length_a 23.0024 _cell_length_b 8.9753 _cell_length_c 12.3386 _exptl_crystal_F_000 1436.00 _reflns_d_resolution_high 0.7667 _[local]_cod_data_source_file kk5175Cu1sup6.hkl _[local]_cod_data_source_block Cu1 _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 439.38 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 56334.81 61405.44 1396.10 o 6 0 0 7768.49 7477.30 172.02 o 8 0 0 15266.96 14891.98 293.69 o 10 0 0 59095.58 63942.25 999.78 o 12 0 0 21786.74 22545.57 402.19 o 14 0 0 3501.01 3746.58 126.27 o 16 0 0 32238.71 31983.67 637.86 o 18 0 0 25892.53 27302.24 893.77 o 20 0 0 19381.87 19622.43 742.64 o 22 0 0 11882.67 11623.59 561.43 o 24 0 0 11138.14 11909.48 600.27 o 26 0 0 9847.52 9488.96 556.86 o 28 0 0 136.73 316.98 113.14 o 3 1 0 29254.18 28583.09 433.97 o 5 1 0 15798.61 15929.78 233.50 o 7 1 0 9807.32 10160.17 169.19 o 9 1 0 21142.26 21581.64 332.80 o 11 1 0 15262.20 16767.74 243.22 o 13 1 0 5618.67 5791.17 189.98 o 15 1 0 22457.87 22831.23 408.90 o 17 1 0 8921.53 8750.24 170.52 o 19 1 0 1555.57 1621.02 54.56 o 21 1 0 15177.81 15113.47 567.69 o 23 1 0 4060.74 4115.49 227.14 o 25 1 0 6656.21 6494.37 330.84 o 27 1 0 3975.38 4305.08 262.72 o 29 1 0 40.68 1.88 63.38 o 0 2 0 9473.28 9853.78 163.40 o 2 2 0 26.34 49.15 7.83 o 4 2 0 4943.63 4910.59 65.20 o 6 2 0 24249.23 24014.29 296.18 o 8 2 0 8807.81 8520.39 120.67 o 10 2 0 40223.98 43675.60 429.23 o 12 2 0 7859.49 7585.03 131.30 o 14 2 0 4394.49 4610.32 81.63 o 16 2 0 650.74 664.17 41.24 o 18 2 0 347.57 391.35 33.73 o 20 2 0 206.70 214.42 101.89 o 22 2 0 183.20 290.61 67.76 o 24 2 0 4166.06 4192.32 238.04 o 26 2 0 5673.99 5746.51 338.35 o 28 2 0 2866.23 2594.71 209.32 o 1 3 0 9961.12 9977.54 119.14 o 3 3 0 9976.93 9479.29 138.17 o 5 3 0 2132.70 1981.50 41.90 o 7 3 0 483.22 784.40 33.38 o 9 3 0 81.08 71.68 12.57 o 11 3 0 6436.93 5747.17 177.37 o 13 3 0 19002.86 18742.17 284.05 o 15 3 0 87.34 52.11 12.53 o 17 3 0 597.55 491.20 63.74 o 19 3 0 29.14 44.23 27.24 o 21 3 0 5754.60 5764.43 258.33 o 23 3 0 9942.33 9634.70 377.72 o 25 3 0 43.74 35.68 39.32 o 27 3 0 158.07 122.83 52.27 o 0 4 0 8978.52 8406.77 118.82 o 2 4 0 34718.80 33743.85 304.21 o 4 4 0 12574.11 12040.89 221.06 o 6 4 0 74.96 49.74 8.37 o 8 4 0 11794.29 10950.83 301.46 o 10 4 0 1015.36 809.54 46.09 o 12 4 0 3994.80 3867.31 199.01 o 14 4 0 8971.34 8419.15 149.53 o 16 4 0 1421.00 1689.86 85.14 o 18 4 0 8424.50 8625.74 304.54 o 20 4 0 2425.64 2753.45 238.85 o 22 4 0 4643.42 4795.97 420.77 o 24 4 0 1892.89 1922.36 191.62 o 26 4 0 1114.91 1097.25 128.33 o 1 5 0 10955.44 11109.73 151.02 o 3 5 0 9282.58 8712.04 113.01 o 5 5 0 7451.37 7101.46 129.01 o 7 5 0 9206.30 8927.35 120.82 o 9 5 0 219.15 195.83 17.85 o 11 5 0 14556.38 15049.80 402.81 o 13 5 0 9361.29 9088.33 268.28 o 15 5 0 3196.71 3065.68 83.41 o 17 5 0 4844.27 4230.20 195.63 o 19 5 0 263.77 285.77 53.94 o 21 5 0 6704.60 6277.98 272.28 o 23 5 0 3652.08 3524.06 211.26 o 25 5 0 3891.79 3733.34 289.76 o 0 6 0 35355.64 36467.85 524.15 o 2 6 0 386.03 346.83 17.97 o 4 6 0 491.36 452.63 23.26 o 6 6 0 407.05 447.22 24.75 o 8 6 0 3042.56 2934.72 80.81 o 10 6 0 11633.15 11374.73 189.94 o 12 6 0 3500.92 3521.79 102.31 o 14 6 0 457.48 410.45 32.21 o 16 6 0 1143.90 1074.08 59.32 o 18 6 0 635.72 532.85 60.27 o 20 6 0 758.07 646.35 92.82 o 22 6 0 1724.02 1854.69 149.83 o 24 6 0 1458.03 1553.30 118.27 o 1 7 0 3452.45 3450.91 65.92 o 3 7 0 1576.68 1553.65 46.65 o 5 7 0 5397.42 5219.20 91.67 o 7 7 0 6743.40 6522.05 126.58 o 9 7 0 1992.60 1706.73 110.82 o 11 7 0 14445.55 13275.52 383.98 o 13 7 0 1101.21 1043.96 54.53 o 15 7 0 6600.20 6189.48 196.13 o 17 7 0 350.35 404.86 60.42 o 19 7 0 324.60 359.31 69.73 o 21 7 0 1535.01 1593.24 111.09 o 23 7 0 1395.52 1452.30 111.53 o 0 8 0 11585.83 11513.01 278.16 o 2 8 0 5129.51 5112.46 90.42 o 4 8 0 2500.92 2538.18 99.81 o 6 8 0 11905.65 11763.76 164.19 o 8 8 0 86.49 96.46 19.87 o 10 8 0 20495.57 19468.95 626.64 o 12 8 0 1836.48 1563.52 74.06 o 14 8 0 2300.82 2206.82 110.87 o 16 8 0 5776.53 5636.97 193.43 o 18 8 0 408.73 433.23 76.59 o 20 8 0 5804.87 5699.40 276.88 o 1 9 0 9832.38 10319.24 310.16 o 3 9 0 7070.25 6929.41 247.39 o 5 9 0 3673.18 3874.38 129.12 o 7 9 0 422.76 367.17 45.37 o 9 9 0 46.85 36.06 21.14 o 11 9 0 4167.73 3715.73 224.31 o 13 9 0 6083.91 5628.55 207.38 o 15 9 0 1170.19 1138.67 84.02 o 17 9 0 2728.45 2514.01 175.83 o 0 10 0 410.00 452.99 132.24 o 2 10 0 392.53 309.71 59.88 o 4 10 0 4112.60 4328.43 205.17 o 6 10 0 1016.41 1024.09 120.79 o 8 10 0 20.26 17.93 43.87 o 10 10 0 3773.31 3561.34 228.81 o 12 10 0 553.27 598.06 73.38 o 14 10 0 2607.57 2466.46 146.59 o 1 11 0 431.32 400.07 97.80 o 3 11 0 51.27 32.13 76.00 o 5 11 0 32.48 8.94 107.61 o 7 11 0 2410.37 2576.43 200.24 o 9 11 0 246.21 224.52 73.25 o -29 1 1 1.66 104.37 50.01 o -27 1 1 1609.84 1635.43 290.34 o -25 1 1 228.58 191.49 104.97 o -23 1 1 48.45 49.76 36.36 o -21 1 1 5929.29 5749.80 130.66 o -19 1 1 1694.00 1648.61 61.75 o -17 1 1 10482.90 10380.89 189.45 o -15 1 1 1889.41 1878.67 63.20 o -13 1 1 622.45 611.58 30.73 o -11 1 1 1214.53 1230.50 34.91 o -9 1 1 37001.37 38730.79 492.96 o -7 1 1 18.08 12.88 7.06 o -5 1 1 31272.42 31819.60 439.97 o -3 1 1 569.80 611.52 62.23 o -1 1 1 6998.01 7113.18 143.99 o 1 1 1 9109.77 9406.90 565.97 o 3 1 1 12012.10 12558.18 157.15 o 5 1 1 293.84 315.82 14.70 o 7 1 1 4330.27 4611.90 107.93 o 9 1 1 10409.66 10657.45 156.39 o 11 1 1 304.88 307.78 21.51 o 13 1 1 427.52 470.50 41.65 o 15 1 1 455.96 408.24 35.18 o 17 1 1 819.62 813.22 36.75 o 19 1 1 5548.10 5440.62 152.57 o 21 1 1 584.89 652.98 34.87 o 23 1 1 987.16 1005.35 113.28 o 25 1 1 118.85 173.02 54.00 o 27 1 1 1014.60 1022.96 200.41 o 29 1 1 61.11 27.51 123.42 o -28 2 1 0.24 5.03 46.20 o -26 2 1 42.67 -0.39 74.38 o -24 2 1 285.06 285.59 66.89 o -22 2 1 2915.95 2847.33 89.90 o -20 2 1 83.77 73.26 18.11 o -18 2 1 934.41 938.87 48.27 o -16 2 1 1401.71 1262.84 96.78 o -14 2 1 5169.66 5684.82 112.91 o -12 2 1 1756.54 2397.56 93.75 o -10 2 1 160.03 163.30 17.24 o -8 2 1 6476.36 6640.65 91.78 o -6 2 1 359.39 243.84 13.15 o -4 2 1 399.87 376.31 15.18 o -2 2 1 625.83 656.41 14.52 o 0 2 1 429.69 400.52 11.07 o 2 2 1 51.31 94.20 10.07 o 4 2 1 7982.09 8512.46 94.13 o 6 2 1 9690.61 9441.23 109.23 o 8 2 1 930.86 1040.65 33.39 o 10 2 1 29482.87 32057.41 369.24 o 12 2 1 75.01 75.24 10.01 o 14 2 1 103.76 122.46 11.59 o 16 2 1 718.46 713.74 39.36 o 18 2 1 104.88 92.81 17.83 o 20 2 1 30.90 16.48 14.92 o 22 2 1 2664.07 2384.18 393.36 o 24 2 1 1573.19 1619.02 148.17 o 26 2 1 962.41 903.35 117.84 o 28 2 1 1.85 37.67 42.33 o -27 3 1 1224.07 1077.27 128.94 o -25 3 1 239.04 307.52 70.13 o -23 3 1 1599.99 1709.63 167.98 o -21 3 1 6.56 -0.64 34.02 o -19 3 1 1574.19 1679.78 74.45 o -17 3 1 1366.84 1229.49 60.49 o -15 3 1 3050.74 3399.14 88.68 o -13 3 1 214.62 240.42 24.40 o -11 3 1 17259.79 19767.96 280.41 o -9 3 1 576.87 579.42 24.95 o -7 3 1 18827.79 19191.39 187.52 o -5 3 1 24584.75 24150.86 393.04 o -3 3 1 761.20 851.63 24.84 o -1 3 1 1427.71 1354.46 25.54 o 1 3 1 7563.34 7601.25 72.58 o 3 3 1 1133.61 1128.73 25.19 o 5 3 1 5923.07 6526.19 95.27 o 7 3 1 2679.99 2822.83 46.99 o 9 3 1 16089.24 17885.90 202.37 o 11 3 1 3840.94 4166.17 80.58 o 13 3 1 3549.88 4066.29 84.85 o 15 3 1 188.18 252.99 23.95 o 17 3 1 951.60 1059.99 71.00 o 19 3 1 4873.83 5081.86 269.38 o 21 3 1 231.81 199.74 63.40 o 23 3 1 334.86 287.75 65.87 o 25 3 1 539.74 623.34 96.89 o 27 3 1 2073.05 1989.24 178.70 o -28 4 1 1410.48 1375.45 150.39 o -26 4 1 279.74 297.66 74.04 o -24 4 1 83.58 141.23 105.25 o -22 4 1 1177.34 1023.22 108.07 o -20 4 1 1778.97 1707.28 130.87 o -18 4 1 593.91 507.57 64.31 o -16 4 1 1115.92 1194.13 70.96 o -14 4 1 0.00 -3.69 14.66 o -12 4 1 300.31 378.70 40.83 o -10 4 1 4831.82 5251.17 95.89 o -8 4 1 860.78 941.36 41.09 o -6 4 1 3.04 2.34 5.13 o -4 4 1 33.59 33.76 7.48 o -2 4 1 12000.81 12276.73 123.72 o 0 4 1 7700.80 7618.01 96.84 o 2 4 1 434.48 405.83 16.60 o 4 4 1 1419.40 1412.75 39.07 o 6 4 1 5702.33 5537.56 79.34 o 8 4 1 92.03 73.47 10.17 o 10 4 1 15.45 27.18 8.09 o 12 4 1 1460.37 1546.21 63.87 o 14 4 1 311.85 439.65 49.12 o 16 4 1 2070.01 2247.03 77.43 o 18 4 1 954.98 1000.28 59.84 o 20 4 1 170.35 149.72 48.06 o 22 4 1 620.37 549.86 103.94 o 24 4 1 1110.58 1140.15 124.13 o 26 4 1 107.77 122.54 68.78 o -27 5 1 851.97 949.72 177.48 o -25 5 1 3.79 -50.21 50.21 o -23 5 1 151.69 119.02 50.17 o -21 5 1 959.00 822.18 153.39 o -19 5 1 668.31 828.53 258.18 o -17 5 1 61.90 48.49 21.68 o -15 5 1 468.21 477.65 43.36 o -13 5 1 113.79 99.24 19.99 o -11 5 1 977.86 980.24 39.71 o -9 5 1 0.66 13.68 8.73 o -7 5 1 199.31 187.58 11.97 o -5 5 1 4107.89 4335.71 78.07 o -3 5 1 767.03 876.78 29.50 o -1 5 1 2453.55 2523.73 50.59 o 1 5 1 3360.82 3911.40 70.87 o 3 5 1 775.99 858.88 28.87 o 5 5 1 4462.55 4525.62 81.71 o 7 5 1 1237.14 1230.13 34.07 o 9 5 1 2619.55 2756.59 62.75 o 11 5 1 2092.41 2336.00 73.61 o 13 5 1 326.17 421.73 45.24 o 15 5 1 1316.52 1213.16 80.78 o 17 5 1 49.84 47.40 13.28 o 19 5 1 3.12 65.51 39.02 o 21 5 1 279.01 338.49 56.95 o 23 5 1 0.56 -42.97 42.97 o 25 5 1 361.55 330.10 59.05 o -24 6 1 477.42 486.30 82.46 o -22 6 1 33.55 90.38 41.35 o -20 6 1 105.94 86.04 34.61 o -18 6 1 126.29 90.95 40.39 o -16 6 1 41.98 8.17 22.91 o -14 6 1 27.32 36.92 7.04 o -12 6 1 107.17 79.75 16.96 o -10 6 1 1725.94 1752.44 48.73 o -8 6 1 298.00 267.42 23.73 o -6 6 1 3335.44 3462.24 70.04 o -4 6 1 1015.81 1012.50 28.85 o -2 6 1 682.56 798.63 27.46 o 0 6 1 1000.04 1028.69 29.56 o 2 6 1 5756.84 5999.48 91.34 o 4 6 1 263.69 299.51 16.51 o 6 6 1 95.29 118.73 14.93 o 8 6 1 53.10 64.68 14.34 o 10 6 1 940.13 843.42 44.00 o 12 6 1 940.13 945.08 49.40 o 14 6 1 663.19 614.41 57.88 o 16 6 1 22.37 13.72 21.47 o 18 6 1 1823.27 1605.64 102.77 o 20 6 1 1314.48 1309.23 99.09 o 22 6 1 217.25 211.73 47.30 o 24 6 1 106.92 110.66 44.22 o -23 7 1 88.14 103.19 72.65 o -21 7 1 162.87 185.80 45.69 o -19 7 1 146.16 190.24 45.91 o -17 7 1 61.22 29.17 22.44 o -15 7 1 906.41 933.10 81.18 o -13 7 1 374.80 355.95 44.32 o -11 7 1 1713.72 1571.77 83.62 o -9 7 1 736.86 681.67 35.53 o -7 7 1 800.14 801.83 40.34 o -5 7 1 613.56 649.98 28.22 o -3 7 1 570.24 520.90 26.98 o -1 7 1 2763.29 2980.81 75.53 o 1 7 1 608.07 683.83 25.63 o 3 7 1 782.93 743.16 38.39 o 5 7 1 571.63 556.97 26.73 o 7 7 1 187.57 168.31 16.81 o 9 7 1 127.83 86.05 19.53 o 11 7 1 1556.69 1525.11 48.65 o 13 7 1 741.85 716.39 36.64 o 15 7 1 1.25 -26.07 26.07 o 17 7 1 2.18 16.78 26.38 o 19 7 1 198.84 174.74 55.11 o 21 7 1 669.29 588.49 69.62 o 23 7 1 609.27 564.84 94.58 o -20 8 1 125.09 97.91 34.15 o -18 8 1 1319.87 1147.23 88.69 o -16 8 1 0.00 -13.00 26.41 o -14 8 1 1542.27 1479.99 90.57 o -12 8 1 1734.52 1570.09 74.08 o -10 8 1 2845.72 2619.08 91.89 o -8 8 1 6.96 -3.10 12.02 o -6 8 1 2163.76 2301.08 63.38 o -4 8 1 3.27 7.73 9.51 o -2 8 1 377.44 346.52 33.36 o 0 8 1 0.76 15.05 14.67 o 2 8 1 14.99 30.34 21.64 o 4 8 1 1.85 4.74 10.72 o 6 8 1 1701.69 1477.16 54.74 o 8 8 1 3.38 13.50 15.12 o 10 8 1 12847.66 11845.86 219.45 o 12 8 1 59.30 29.51 14.04 o 14 8 1 240.72 250.38 37.13 o 16 8 1 276.58 247.67 79.35 o 18 8 1 109.94 80.21 54.54 o 20 8 1 5.54 -3.15 39.73 o -19 9 1 370.97 228.41 62.73 o -17 9 1 353.57 439.19 55.12 o -15 9 1 1229.23 1170.62 84.53 o -13 9 1 16.76 7.33 18.29 o -11 9 1 5.60 33.56 19.29 o -9 9 1 828.46 828.43 58.28 o -7 9 1 299.79 224.85 38.27 o -5 9 1 2619.10 2770.71 153.45 o -3 9 1 392.47 358.34 59.29 o -1 9 1 50.97 70.58 40.01 o 1 9 1 165.24 167.05 43.66 o 3 9 1 1.94 -20.59 20.59 o 5 9 1 414.76 359.89 44.85 o 7 9 1 285.65 242.48 62.50 o 9 9 1 338.98 376.87 62.97 o 11 9 1 339.04 314.68 39.83 o 13 9 1 9.78 8.96 35.83 o 15 9 1 91.86 69.76 29.57 o 17 9 1 86.59 84.30 41.68 o -14 10 1 0.07 -36.71 36.71 o -12 10 1 187.55 196.70 62.72 o -10 10 1 1548.53 1575.12 151.22 o -8 10 1 18.73 40.76 43.68 o -6 10 1 116.82 113.49 56.06 o -4 10 1 1104.04 1032.33 100.90 o -2 10 1 3479.27 3538.35 184.98 o 0 10 1 744.08 609.79 111.52 o 2 10 1 6.09 -21.94 34.00 o 4 10 1 530.04 461.42 68.86 o 6 10 1 0.41 -2.97 61.33 o 8 10 1 240.11 221.81 62.91 o 10 10 1 708.80 536.88 157.91 o 12 10 1 135.46 91.83 34.68 o 14 10 1 16.50 -36.80 36.80 o -9 11 1 19.87 -48.60 48.60 o -7 11 1 153.69 131.44 53.57 o -5 11 1 41.06 23.31 160.70 o -3 11 1 19.98 36.58 38.42 o -1 11 1 1108.16 1012.76 166.08 o 1 11 1 250.38 302.16 91.36 o 3 11 1 0.38 36.94 34.23 o 5 11 1 2.39 15.45 46.51 o 7 11 1 13.89 -59.91 123.03 o 9 11 1 1624.35 1646.10 164.21 o -28 0 2 1602.74 1677.10 238.16 o -26 0 2 4711.67 5069.34 394.41 o -24 0 2 13739.95 14715.04 684.66 o -22 0 2 1531.40 1619.60 123.50 o -20 0 2 87.45 96.98 23.35 o -18 0 2 1102.30 1138.58 63.61 o -16 0 2 6067.41 5866.21 194.38 o -14 0 2 13991.22 14258.28 311.18 o -12 0 2 7661.15 7887.62 254.26 o -10 0 2 47.07 54.62 8.81 o -8 0 2 52601.95 52654.49 883.33 o -6 0 2 24871.39 24404.28 432.86 o -4 0 2 15791.69 16111.38 239.95 o -2 0 2 765.05 788.22 48.33 o 2 0 2 282.15 344.79 22.46 o 4 0 2 4234.11 4120.77 160.44 o 6 0 2 22708.70 22292.46 323.26 o 8 0 2 4097.75 4063.40 155.65 o 10 0 2 69982.95 77238.30 1297.38 o 12 0 2 577.37 411.23 69.07 o 14 0 2 61.63 52.17 22.35 o 16 0 2 2688.08 2685.95 206.91 o 18 0 2 5734.10 6105.38 346.77 o 20 0 2 225.72 270.47 100.08 o 22 0 2 64.05 -6.65 48.26 o 24 0 2 3045.71 2907.38 279.90 o 26 0 2 5301.38 5753.35 426.68 o 28 0 2 2370.59 2488.66 294.51 o -29 1 2 28.79 17.93 118.89 o -27 1 2 1024.50 1129.80 135.72 o -25 1 2 1294.29 1356.16 139.82 o -23 1 2 9335.36 9438.30 594.57 o -21 1 2 12024.48 11412.70 288.10 o -19 1 2 4497.14 4291.29 104.15 o -17 1 2 11948.98 11736.96 300.12 o -15 1 2 6822.38 6580.38 223.68 o -13 1 2 9751.79 9557.25 162.36 o -11 1 2 11618.69 11794.27 175.72 o -9 1 2 4249.68 3540.80 78.04 o -7 1 2 1133.07 948.76 28.62 o -5 1 2 6689.08 6859.87 122.38 o -3 1 2 8179.81 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