# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Cu2(Cl2bpi)2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 427.49 _exptl_crystal_F_000 2008.00 _reflns_d_resolution_high 0.7695 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' _cell_length_a 20.1772 _cell_length_b 15.3901 _cell_length_c 15.1397 _cell_angle_alpha 90.000 _cell_angle_beta 121.140 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 9410.24 9534.71 294.35 o 6 0 0 182744.92 181600.64 1569.85 o 8 0 0 2167.28 2292.19 225.40 o 10 0 0 6531.76 7061.13 424.81 o 12 0 0 45167.66 47069.98 1193.30 o 14 0 0 6765.61 6785.35 535.66 o 16 0 0 419.46 407.84 95.46 o 18 0 0 318.30 285.86 110.31 o 20 0 0 943.43 1244.21 132.06 o 22 0 0 38.38 89.63 258.81 o 3 1 0 8719.08 8642.65 257.75 o 5 1 0 35127.38 35111.03 650.74 o 7 1 0 35.09 60.46 90.16 o 9 1 0 507.23 400.95 70.54 o 11 1 0 3716.60 4270.94 376.55 o 13 1 0 2329.38 2135.21 181.91 o 15 1 0 46.97 23.87 151.15 o 17 1 0 314.41 415.27 105.01 o 19 1 0 2.28 95.99 123.57 o 21 1 0 26.66 129.94 300.71 o 0 2 0 53931.27 56320.95 538.31 o 2 2 0 113828.72 111105.98 876.68 o 4 2 0 770.14 1047.45 90.69 o 6 2 0 3033.64 3585.19 249.80 o 8 2 0 18142.31 17185.59 601.95 o 10 2 0 3200.91 3037.87 282.68 o 12 2 0 41.92 140.54 100.24 o 14 2 0 2865.04 2896.79 263.06 o 16 2 0 1375.63 1446.28 131.00 o 18 2 0 1196.09 1263.30 138.95 o 20 2 0 0.68 259.34 254.57 o 22 2 0 146.79 245.55 223.28 o 1 3 0 78493.81 80052.17 804.55 o 3 3 0 15646.61 15748.86 416.33 o 5 3 0 24864.79 26221.76 612.56 o 7 3 0 1366.59 1630.31 149.03 o 9 3 0 161.95 138.95 93.34 o 11 3 0 100.31 92.28 172.90 o 13 3 0 1164.69 1062.30 124.63 o 15 3 0 1007.48 959.41 112.97 o 17 3 0 148.89 -194.64 265.71 o 19 3 0 53.12 149.56 173.43 o 21 3 0 103.62 294.88 219.04 o 0 4 0 86254.68 84990.30 940.85 o 2 4 0 39423.20 38974.13 667.72 o 4 4 0 28022.56 27091.01 619.45 o 6 4 0 21741.85 19758.34 602.48 o 8 4 0 8928.20 8807.59 461.94 o 10 4 0 28718.27 27941.17 875.08 o 12 4 0 14411.71 14422.98 702.19 o 14 4 0 503.64 345.79 252.45 o 16 4 0 369.75 184.03 254.57 o 18 4 0 23.20 13.79 171.83 o 20 4 0 307.74 290.63 349.50 o 1 5 0 0.11 -63.11 106.07 o 3 5 0 1940.02 2228.02 192.52 o 5 5 0 60.48 35.53 76.37 o 7 5 0 17898.87 18572.47 658.70 o 9 5 0 3091.66 2730.26 220.63 o 11 5 0 1.90 45.08 109.78 o 13 5 0 105.84 235.48 189.87 o 15 5 0 4.75 -102.89 145.85 o 17 5 0 12.09 37.66 138.95 o 19 5 0 522.19 395.11 150.09 o 21 5 0 87.48 52.51 359.58 o 0 6 0 4260.06 4142.60 269.95 o 2 6 0 8916.09 7884.77 368.60 o 4 6 0 5004.23 4618.85 295.41 o 6 6 0 394.20 278.97 58.87 o 8 6 0 3988.65 3952.20 329.88 o 10 6 0 7791.00 7618.54 483.15 o 12 6 0 1811.03 1640.92 149.56 o 14 6 0 919.58 909.56 116.15 o 16 6 0 619.68 460.88 115.09 o 18 6 0 6.74 -204.19 231.23 o 20 6 0 0.68 -335.71 350.56 o 1 7 0 8329.69 9291.27 421.10 o 3 7 0 6804.26 7189.48 397.77 o 5 7 0 1593.50 1482.87 126.75 o 7 7 0 1320.88 1413.39 135.24 o 9 7 0 1423.80 1409.68 133.12 o 11 7 0 19.13 131.00 111.90 o 13 7 0 312.59 356.40 84.86 o 15 7 0 471.22 21.21 323.52 o 17 7 0 676.30 261.46 304.95 o 19 7 0 7.66 -65.76 318.21 o 21 7 0 133.41 141.07 335.71 o 0 8 0 23611.57 25694.59 759.47 o 2 8 0 11538.11 10116.50 486.87 o 4 8 0 6554.90 6075.74 415.80 o 6 8 0 4859.27 3788.85 336.24 o 8 8 0 16864.26 16192.24 730.83 o 10 8 0 1402.04 1507.27 138.42 o 12 8 0 3345.55 3654.14 280.56 o 14 8 0 2268.96 2055.65 182.97 o 16 8 0 15.65 77.43 143.20 o 18 8 0 179.66 241.31 170.24 o 20 8 0 126.09 -225.93 381.32 o 1 9 0 43.62 92.28 63.64 o 3 9 0 2867.69 3524.73 327.23 o 5 9 0 158.51 104.48 119.33 o 7 9 0 163.82 132.59 171.30 o 9 9 0 5.09 105.54 59.93 o 11 9 0 40.41 -159.11 236.54 o 13 9 0 1073.04 1163.60 120.39 o 15 9 0 160.83 300.18 89.10 o 17 9 0 106.12 93.34 347.91 o 19 9 0 123.38 301.77 110.31 o 0 10 0 47185.74 44053.33 1115.86 o 2 10 0 5118.35 4797.58 399.36 o 4 10 0 12175.48 12309.52 633.77 o 6 10 0 47890.04 45685.75 1239.44 o 8 10 0 246.11 254.04 206.31 o 10 10 0 1456.27 1322.17 135.77 o 12 10 0 4345.90 4702.12 339.96 o 14 10 0 464.97 542.55 125.16 o 16 10 0 89.11 -137.89 191.46 o 18 10 0 0.32 -52.51 286.92 o 1 11 0 529.15 587.10 94.93 o 3 11 0 1542.82 1498.78 144.26 o 5 11 0 7020.41 7487.01 551.57 o 7 11 0 757.30 560.05 123.57 o 9 11 0 473.23 118.80 244.49 o 11 11 0 2555.10 2661.85 229.11 o 13 11 0 297.89 228.05 189.34 o 15 11 0 337.61 394.58 294.35 o 17 11 0 463.45 269.42 189.87 o 0 12 0 221.31 310.26 223.81 o 2 12 0 13551.02 13425.38 713.86 o 4 12 0 12442.48 12195.49 705.37 o 6 12 0 1239.71 1036.84 128.88 o 8 12 0 1709.00 1647.81 155.92 o 10 12 0 8.86 -118.80 193.58 o 12 12 0 27.77 14.85 230.70 o 14 12 0 701.58 448.68 299.65 o 16 12 0 51.20 -267.30 347.38 o 1 13 0 17.23 173.43 161.76 o 3 13 0 785.70 241.84 319.27 o 5 13 0 85.23 -71.60 205.78 o 7 13 0 466.47 347.91 257.75 o 9 13 0 156.06 50.38 250.86 o 11 13 0 37.31 -185.09 212.14 o 13 13 0 4.47 53.57 302.83 o 15 13 0 4.27 177.67 104.48 o 17 13 0 3.85 -173.43 236.01 o 0 14 0 28775.61 32277.35 1161.48 o 2 14 0 5013.83 5308.31 371.25 o 4 14 0 4091.06 4565.82 342.08 o 6 14 0 9263.52 9641.31 700.07 o 8 14 0 1212.67 1189.05 145.32 o 10 14 0 1195.10 1205.49 154.33 o 12 14 0 3226.04 3466.92 282.15 o 14 14 0 66.67 269.42 268.36 o 16 14 0 8.23 213.20 154.86 o 1 15 0 197.30 -84.33 232.30 o 3 15 0 566.85 753.63 118.80 o 5 15 0 1623.25 1519.46 159.64 o 7 15 0 378.14 600.36 120.92 o 9 15 0 517.07 575.43 147.97 o 11 15 0 1386.87 1363.54 170.77 o 13 15 0 1006.34 1093.06 168.65 o 0 16 0 39.55 221.16 212.67 o 2 16 0 473.98 529.29 122.51 o 4 16 0 229.60 278.44 226.46 o 6 16 0 9.42 -283.74 283.74 o 8 16 0 717.71 453.45 304.95 o 10 16 0 933.22 465.65 361.70 o 12 16 0 26.33 297.53 221.69 o 1 17 0 288.76 384.51 287.45 o 3 17 0 65.28 12.73 254.57 o 5 17 0 795.21 758.94 145.85 o 7 17 0 122.43 300.18 304.42 o 9 17 0 42.87 209.49 152.21 o 11 17 0 99.09 221.69 280.56 o 0 18 0 1174.22 1324.29 181.38 o 2 18 0 2329.02 1932.08 210.55 o 4 18 0 1794.22 1943.75 190.93 o 6 18 0 574.97 374.96 326.70 o 8 18 0 669.09 678.32 156.98 o 1 19 0 256.16 531.41 126.22 o 3 19 0 69.62 -363.82 396.70 o 5 19 0 17.05 155.39 270.48 o 7 19 0 93.42 428.00 310.26 o 0 20 0 536.33 428.00 310.26 o -23 1 1 197.02 155.92 272.60 o -21 1 1 1716.71 1485.52 163.35 o -19 1 1 2755.28 3097.27 293.29 o -17 1 1 439.75 608.85 111.37 o -15 1 1 1610.71 1656.30 150.62 o -13 1 1 2154.27 2078.99 176.08 o -11 1 1 1344.75 1415.51 135.77 o -9 1 1 8.51 -11.14 113.50 o -7 1 1 1343.10 1480.75 115.62 o -5 1 1 26228.53 26232.37 529.82 o -3 1 1 45006.86 47150.59 548.92 o 1 1 1 40487.48 39270.07 452.92 o 3 1 1 21725.39 20746.92 438.60 o 5 1 1 16487.31 16315.28 476.26 o 7 1 1 40425.90 38698.87 839.55 o 9 1 1 32732.82 33947.96 895.24 o 11 1 1 7180.81 7632.33 488.99 o 13 1 1 518.63 724.46 94.40 o 15 1 1 1290.38 1293.00 137.36 o 17 1 1 1764.01 1653.64 158.05 o 19 1 1 91.50 260.93 191.99 o 21 1 1 39.85 -201.53 328.82 o -22 2 1 70.00 88.04 253.51 o -20 2 1 356.73 -29.17 359.05 o -18 2 1 345.89 77.43 315.03 o -16 2 1 235.07 -64.17 298.59 o -14 2 1 2376.99 2377.58 220.63 o -12 2 1 617.45 722.34 85.92 o -10 2 1 147.44 148.50 145.85 o -8 2 1 2236.63 2230.14 222.75 o -6 2 1 2577.97 2528.20 202.06 o -4 2 1 73602.41 75096.01 853.87 o -2 2 1 5473.57 5490.22 196.23 o 0 2 1 7680.32 7157.19 301.77 o 2 2 1 55658.93 55783.17 679.91 o 4 2 1 3641.83 3782.48 237.60 o 6 2 1 929.49 1032.07 93.87 o 8 2 1 8239.73 8214.65 431.18 o 10 2 1 6891.78 7230.85 462.47 o 12 2 1 253.02 122.51 104.48 o 14 2 1 1308.87 1263.30 125.16 o 16 2 1 939.56 942.44 120.92 o 18 2 1 49.09 105.01 289.57 o 20 2 1 33.55 107.66 114.03 o -21 3 1 1775.58 1567.73 197.82 o -19 3 1 804.03 827.88 131.53 o -17 3 1 757.99 665.59 131.00 o -15 3 1 324.00 55.16 181.91 o -13 3 1 300.42 -219.04 268.36 o -11 3 1 82.78 138.42 62.05 o -9 3 1 9929.22 11723.48 529.29 o -7 3 1 42756.93 43417.96 871.37 o -5 3 1 80889.19 81721.72 1036.84 o -3 3 1 16066.77 15658.70 402.01 o -1 3 1 31170.30 31334.38 512.85 o 1 3 1 51545.69 49104.42 663.47 o 3 3 1 2983.97 2725.49 187.75 o 5 3 1 76746.30 72866.41 1063.89 o 7 3 1 66502.88 64112.38 1133.37 o 9 3 1 14449.35 12793.73 592.41 o 11 3 1 6644.01 6196.13 437.54 o 13 3 1 8708.54 7550.65 560.58 o 15 3 1 3008.59 3000.74 242.90 o 17 3 1 463.19 357.99 264.12 o 19 3 1 186.57 201.00 166.00 o 21 3 1 7.29 -122.51 296.47 o -22 4 1 3.33 72.66 318.21 o -20 4 1 1482.64 1541.21 189.34 o -18 4 1 239.24 201.00 284.80 o -16 4 1 184.78 314.50 228.58 o -14 4 1 6865.71 5605.31 499.59 o -12 4 1 384.71 356.93 80.61 o -10 4 1 6267.69 5348.62 391.40 o -8 4 1 43727.14 45243.44 975.32 o -6 4 1 35648.87 37155.54 788.64 o -4 4 1 8897.90 7976.52 343.67 o -2 4 1 11428.24 12165.26 372.31 o 0 4 1 39572.06 41857.62 945.62 o 2 4 1 12150.45 11675.74 383.98 o 4 4 1 248.70 242.90 54.10 o 6 4 1 57977.92 58916.50 1063.36 o 8 4 1 146.75 178.73 122.51 o 10 4 1 644.78 634.83 92.81 o 12 4 1 2079.56 1951.70 185.09 o 14 4 1 583.03 184.03 207.37 o 16 4 1 776.75 971.61 128.88 o 18 4 1 92.87 146.38 337.31 o 20 4 1 88.69 211.08 264.65 o -21 5 1 397.89 -151.15 368.07 o -19 5 1 20.71 352.69 249.80 o -17 5 1 694.99 644.91 127.82 o -15 5 1 151.64 243.96 260.40 o -13 5 1 1762.37 1867.91 162.82 o -11 5 1 2152.02 1866.85 181.91 o -9 5 1 3520.51 4064.10 321.39 o -7 5 1 5427.76 4619.91 323.52 o -5 5 1 285.33 113.50 93.34 o -3 5 1 10986.10 11660.89 416.33 o -1 5 1 12171.34 11792.95 404.66 o 1 5 1 2310.54 2023.83 183.50 o 3 5 1 418.12 560.58 63.11 o 5 5 1 25352.06 24307.19 687.87 o 7 5 1 15293.01 14286.15 580.21 o 9 5 1 3428.16 3400.10 232.83 o 11 5 1 5500.12 5474.31 447.09 o 13 5 1 1296.70 1406.50 135.77 o 15 5 1 1747.82 1873.21 171.83 o 17 5 1 923.90 1186.93 148.50 o 19 5 1 17.98 101.30 178.20 o 21 5 1 384.92 387.16 137.36 o -22 6 1 7.61 -236.54 396.70 o -20 6 1 814.37 876.14 151.68 o -18 6 1 637.12 614.15 126.22 o -16 6 1 203.84 241.31 233.36 o -14 6 1 9960.25 9060.04 669.84 o -12 6 1 7884.87 8154.72 536.72 o -10 6 1 7.46 -107.13 156.45 o -8 6 1 23808.62 25453.28 790.23 o -6 6 1 13110.70 12638.34 518.69 o -4 6 1 2717.50 2929.68 246.08 o -2 6 1 19712.17 20084.51 587.10 o 0 6 1 48073.19 49748.39 857.32 o 2 6 1 347.86 39.25 33.41 o 4 6 1 1153.09 1224.06 119.33 o 6 6 1 4810.83 4207.30 320.33 o 8 6 1 2948.77 2421.07 230.70 o 10 6 1 1145.59 1220.34 115.62 o 12 6 1 1289.97 1092.00 123.04 o 14 6 1 969.64 978.50 128.88 o 16 6 1 617.20 856.52 118.27 o 18 6 1 117.66 139.48 233.89 o 20 6 1 276.46 346.32 129.94 o -21 7 1 537.13 357.99 154.33 o -19 7 1 402.86 453.98 350.56 o -17 7 1 154.72 -208.96 283.21 o -15 7 1 88.58 243.96 194.64 o -13 7 1 196.08 32.88 247.68 o -11 7 1 229.49 295.41 74.25 o -9 7 1 3741.77 3867.34 362.23 o -7 7 1 16504.82 15801.37 651.81 o -5 7 1 9728.19 9369.76 467.24 o -3 7 1 9313.62 8772.06 426.93 o -1 7 1 40246.54 40930.61 885.69 o 1 7 1 25804.08 26403.68 718.63 o 3 7 1 26850.59 24594.11 728.71 o 5 7 1 35677.68 34286.86 908.50 o 7 7 1 25322.41 24605.78 826.82 o 9 7 1 12046.21 11364.96 626.35 o 11 7 1 5645.56 5906.02 488.46 o 13 7 1 3523.44 3555.49 302.83 o 15 7 1 1811.88 2339.92 218.51 o 17 7 1 867.62 811.44 141.60 o 19 7 1 574.57 634.83 161.76 o -20 8 1 558.15 855.46 150.09 o -18 8 1 17.94 152.21 176.08 o -16 8 1 223.39 362.76 108.72 o -14 8 1 1942.56 2124.60 186.68 o -12 8 1 15.61 -185.09 204.72 o -10 8 1 2859.87 2402.50 212.14 o -8 8 1 3001.39 2830.50 224.34 o -6 8 1 82.04 9.02 147.97 o -4 8 1 9160.58 9149.67 472.02 o -2 8 1 2374.08 3006.58 280.03 o 0 8 1 4.06 97.25 44.42 o 2 8 1 32434.91 31075.56 846.98 o 4 8 1 506.90 537.25 73.19 o 6 8 1 3918.96 3833.93 250.33 o 8 8 1 1637.51 1758.65 158.05 o 10 8 1 2650.20 2805.57 250.86 o 12 8 1 2026.81 2372.27 209.49 o 14 8 1 156.74 182.44 153.27 o 16 8 1 2876.76 2937.63 246.08 o 18 8 1 377.73 580.21 128.88 o -19 9 1 592.07 340.49 401.48 o -17 9 1 223.61 121.45 266.77 o -15 9 1 1561.68 1491.36 153.27 o -13 9 1 1695.27 1842.98 181.91 o -11 9 1 63.94 225.93 238.66 o -9 9 1 183.08 244.49 72.13 o -7 9 1 2.60 54.63 86.98 o -5 9 1 4225.38 4377.54 377.61 o -3 9 1 691.74 587.63 80.08 o -1 9 1 484.69 445.50 77.43 o 1 9 1 1054.05 1128.59 102.89 o 3 9 1 1926.27 1541.74 147.44 o 5 9 1 1673.62 1668.49 147.97 o 7 9 1 3057.23 3243.12 258.81 o 9 9 1 1894.63 2266.73 183.50 o 11 9 1 2218.09 2251.88 197.82 o 13 9 1 1144.54 1192.77 132.06 o 15 9 1 261.71 411.02 119.86 o 17 9 1 537.91 -37.66 387.16 o 19 9 1 110.53 196.76 125.16 o -20 10 1 342.65 120.39 380.26 o -18 10 1 92.15 70.01 290.10 o -16 10 1 725.43 568.54 133.12 o -14 10 1 29.07 -253.51 253.51 o -12 10 1 95.03 144.79 115.09 o -10 10 1 1751.87 1672.21 163.88 o -8 10 1 2392.71 1997.84 194.64 o -6 10 1 9142.27 9188.38 557.93 o -4 10 1 139.47 189.87 150.09 o -2 10 1 37.59 202.06 177.67 o 0 10 1 4260.00 4246.51 261.63 o 2 10 1 444.30 488.46 93.34 o 4 10 1 143.31 145.85 102.89 o 6 10 1 3355.13 3177.35 258.81 o 8 10 1 3.79 -49.32 128.35 o 10 10 1 194.13 8.49 215.32 o 12 10 1 2.33 171.83 150.09 o 14 10 1 882.87 908.50 135.24 o 16 10 1 1.14 -278.44 278.44 o 18 10 1 85.77 251.39 197.82 o -19 11 1 3.86 -39.78 251.39 o -17 11 1 348.71 213.73 266.77 o -15 11 1 701.65 552.63 134.18 o -13 11 1 35.72 -21.21 176.61 o -11 11 1 162.77 58.34 202.60 o -9 11 1 956.10 822.05 117.74 o -7 11 1 12996.86 13245.59 708.55 o -5 11 1 20442.38 20205.96 833.19 o -3 11 1 15418.15 16195.95 726.59 o -1 11 1 6159.06 6169.61 484.21 o 1 11 1 12495.67 12405.51 650.74 o 3 11 1 19978.21 20516.75 843.79 o 5 11 1 30276.48 30774.85 1068.66 o 7 11 1 8712.86 8971.47 627.94 o 9 11 1 3253.18 3166.74 308.14 o 11 11 1 3773.44 3335.93 281.09 o 13 11 1 2818.40 2536.15 220.63 o 15 11 1 2094.22 2355.30 223.28 o 17 11 1 259.14 152.74 265.18 o -18 12 1 35.90 -38.72 175.55 o -16 12 1 671.73 127.82 290.63 o -14 12 1 29.10 145.85 93.87 o -12 12 1 432.37 366.47 106.60 o -10 12 1 956.66 1022.52 121.98 o -8 12 1 2740.41 2609.87 231.23 o -6 12 1 1346.39 1315.28 127.82 o -4 12 1 4311.42 4858.04 481.56 o -2 12 1 201.77 -148.50 243.43 o 0 12 1 7.56 162.28 126.85 o 2 12 1 8.81 50.91 164.41 o 4 12 1 574.32 713.86 109.25 o 6 12 1 2205.07 1913.52 175.02 o 8 12 1 638.51 729.24 112.97 o 10 12 1 92.96 -272.60 272.60 o 12 12 1 2082.08 2033.91 189.87 o 14 12 1 241.13 -75.31 337.84 o 16 12 1 47.09 169.71 201.00 o -17 13 1 99.40 155.92 271.01 o -15 13 1 966.85 671.96 171.30 o -13 13 1 453.36 226.46 122.51 o -11 13 1 32.83 -82.74 217.98 o -9 13 1 396.95 473.61 113.50 o -7 13 1 757.77 374.96 278.97 o -5 13 1 3120.27 3175.76 235.48 o -3 13 1 1077.66 1334.90 128.88 o -1 13 1 990.74 1086.70 131.00 o 1 13 1 2770.64 2888.84 238.66 o 3 13 1 3948.27 3745.36 311.85 o 5 13 1 2694.63 3119.54 275.25 o 7 13 1 3369.13 3195.91 295.41 o 9 13 1 882.57 757.35 127.28 o 11 13 1 734.16 1085.10 146.38 o 13 13 1 564.57 280.56 334.12 o 15 13 1 19.02 -368.60 368.60 o -16 14 1 11.06 -206.84 338.37 o -14 14 1 299.52 337.84 133.12 o -12 14 1 30.05 81.14 219.57 o -10 14 1 1231.40 1115.86 143.73 o -8 14 1 1312.67 1296.72 140.54 o -6 14 1 9.34 -232.30 232.30 o -4 14 1 1625.28 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