# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' [Cu(bpy)2I]I3 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 798.88 _exptl_crystal_F_000 1620.00 _reflns_d_resolution_high 0.7703 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 26.3530 _cell_length_b 7.3649 _cell_length_c 14.8434 _cell_angle_alpha 90.000 _cell_angle_beta 120.057 _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 361963.69 387126.56 4840.25 o 6 0 0 11376.18 12242.95 170.15 o 8 0 0 161362.45 157027.66 3397.20 o 10 0 0 7403.49 6478.07 188.89 o 12 0 0 2083.69 1770.58 138.36 o 14 0 0 29069.67 27338.18 907.61 o 16 0 0 1843.99 2052.25 167.92 o 18 0 0 20861.72 19788.31 441.85 o 20 0 0 6515.20 5509.14 434.83 o 22 0 0 1112.82 1320.15 204.76 o 24 0 0 6382.90 5656.04 331.29 o 26 0 0 1205.64 981.66 219.61 o 28 0 0 6866.55 7341.91 481.26 o 1 1 0 6739.55 7112.55 105.39 o 3 1 0 39900.00 40127.38 924.57 o 5 1 0 71833.82 72781.17 465.25 o 7 1 0 93487.11 90335.34 609.71 o 9 1 0 76470.92 78247.69 1142.72 o 11 1 0 26569.95 25130.12 369.33 o 13 1 0 6261.07 6447.90 233.26 o 15 1 0 4554.45 5768.20 522.16 o 17 1 0 3308.83 3023.96 204.93 o 19 1 0 930.28 847.88 165.09 o 21 1 0 9222.73 9173.78 853.81 o 23 1 0 3888.96 3975.07 449.20 o 25 1 0 4648.41 5374.49 340.79 o 27 1 0 314.02 416.45 411.25 o 29 1 0 670.18 1057.82 258.32 o 0 2 0 1785.00 1845.45 115.71 o 2 2 0 28234.26 31662.07 243.33 o 4 2 0 5139.88 5629.73 127.52 o 6 2 0 6190.84 6207.90 144.31 o 8 2 0 13219.26 13099.72 241.28 o 10 2 0 33952.10 32988.89 459.15 o 12 2 0 39582.79 38984.64 795.96 o 14 2 0 60895.68 58612.55 666.99 o 16 2 0 26432.78 25515.82 484.37 o 18 2 0 29471.67 29130.57 917.20 o 20 2 0 7953.69 7544.19 333.01 o 22 2 0 5237.16 6180.69 410.88 o 24 2 0 1163.24 1572.21 206.78 o 26 2 0 1028.04 985.80 311.75 o 28 2 0 20.84 -244.83 266.31 o 1 3 0 37373.97 39052.00 361.40 o 3 3 0 42180.14 44109.25 394.62 o 5 3 0 2113.87 2209.58 115.17 o 7 3 0 99794.58 101007.56 681.26 o 9 3 0 5593.93 5881.84 274.53 o 11 3 0 35249.94 34243.70 600.29 o 13 3 0 4306.62 4295.67 207.26 o 15 3 0 8130.07 8178.76 295.34 o 17 3 0 9272.65 8656.78 668.83 o 19 3 0 1491.06 1582.75 334.23 o 21 3 0 6832.92 6784.58 500.05 o 23 3 0 45.50 103.43 223.31 o 25 3 0 1295.76 1357.31 515.16 o 27 3 0 62.63 72.80 254.54 o 0 4 0 15727.93 16791.79 407.56 o 2 4 0 14729.13 15680.51 392.45 o 4 4 0 13439.82 14299.68 281.67 o 6 4 0 5201.53 5202.38 322.44 o 8 4 0 5110.65 4777.58 195.42 o 10 4 0 834.71 1103.06 148.14 o 12 4 0 2778.81 2910.63 186.51 o 14 4 0 599.23 859.02 154.33 o 16 4 0 766.61 922.84 164.24 o 18 4 0 188.89 503.63 159.83 o 20 4 0 2829.29 2365.01 263.39 o 22 4 0 2004.77 2204.07 253.14 o 24 4 0 603.65 552.68 427.46 o 26 4 0 702.01 874.28 350.44 o 1 5 0 98.53 117.58 174.30 o 3 5 0 1622.80 1642.76 130.41 o 5 5 0 1664.05 1742.47 154.40 o 7 5 0 1573.56 1368.74 153.21 o 9 5 0 184.67 317.74 237.68 o 11 5 0 848.48 533.81 166.47 o 13 5 0 1.31 87.35 164.35 o 15 5 0 1153.24 841.48 190.05 o 17 5 0 19.29 -300.30 396.51 o 19 5 0 46.65 310.32 187.76 o 21 5 0 2.45 88.07 276.01 o 23 5 0 210.17 407.65 201.66 o 25 5 0 18.65 -164.19 349.71 o 0 6 0 1594.03 1866.82 227.73 o 2 6 0 23768.18 23241.23 856.39 o 4 6 0 522.23 635.87 290.38 o 6 6 0 13837.72 13056.18 638.98 o 8 6 0 84.29 255.06 136.80 o 10 6 0 3638.88 4098.40 238.39 o 12 6 0 273.15 167.42 201.45 o 14 6 0 2838.75 3225.48 389.87 o 16 6 0 451.45 545.00 468.73 o 18 6 0 808.19 888.50 204.65 o 20 6 0 303.62 539.73 262.74 o 22 6 0 517.45 874.30 224.02 o 1 7 0 215.06 207.44 160.54 o 3 7 0 701.45 628.10 154.58 o 5 7 0 31.17 -168.45 169.89 o 7 7 0 1364.55 1372.54 181.15 o 9 7 0 28.99 -138.61 180.09 o 11 7 0 434.96 427.57 224.78 o 13 7 0 75.81 -196.60 204.93 o 15 7 0 475.71 878.33 176.12 o 17 7 0 103.88 -6.38 238.66 o 19 7 0 20.84 -266.75 279.32 o 0 8 0 1534.24 1233.74 339.76 o 2 8 0 1585.82 1056.17 209.55 o 4 8 0 2487.46 2083.41 249.57 o 6 8 0 992.67 1063.35 189.15 o 8 8 0 3.31 -191.64 191.64 o 10 8 0 658.03 843.22 414.19 o 12 8 0 6.26 -85.72 291.48 o 14 8 0 1560.05 1244.34 258.38 o 16 8 0 13.07 240.32 577.44 o 1 9 0 588.59 306.33 200.92 o 3 9 0 264.00 237.21 204.80 o 5 9 0 1383.03 1320.25 308.43 o 7 9 0 598.13 424.21 199.30 o 9 9 0 763.42 711.14 244.55 o -29 1 1 1565.74 2251.53 429.67 o -27 1 1 1570.50 1512.32 375.13 o -25 1 1 4156.01 5246.70 453.25 o -23 1 1 8161.92 8220.49 518.11 o -21 1 1 10080.78 10713.76 545.38 o -19 1 1 7267.78 6916.00 429.67 o -17 1 1 32994.84 31618.74 744.37 o -15 1 1 2710.74 2504.32 243.95 o -13 1 1 29342.21 27465.75 585.91 o -11 1 1 1991.83 1887.46 198.99 o -9 1 1 28066.86 28645.69 426.72 o -7 1 1 4554.26 5609.30 197.52 o -5 1 1 34174.11 35049.48 352.29 o -3 1 1 2970.79 3012.12 120.87 o -1 1 1 9723.32 11533.30 157.72 o 1 1 1 814.42 1047.28 91.39 o 3 1 1 117357.08 117446.00 773.85 o 5 1 1 3268.97 3211.11 158.45 o 7 1 1 106968.43 109179.82 1025.17 o 9 1 1 3906.71 3647.41 224.05 o 11 1 1 104729.28 108537.15 1113.61 o 13 1 1 8782.18 7923.48 381.03 o 15 1 1 23651.91 23897.20 664.04 o 17 1 1 9282.88 9359.15 470.21 o 19 1 1 7857.78 8102.57 478.31 o 21 1 1 1158.87 1698.78 249.84 o 23 1 1 3129.39 3093.92 358.18 o 25 1 1 188.39 -260.90 352.29 o 27 1 1 619.54 378.08 326.49 o -28 2 1 103.53 -369.97 369.97 o -26 2 1 1150.33 1061.28 364.08 o -24 2 1 124.19 644.14 229.21 o -22 2 1 2730.43 2561.07 336.81 o -20 2 1 6620.18 6807.66 434.83 o -18 2 1 49.49 0.00 213.73 o -16 2 1 25192.40 23566.29 662.56 o -14 2 1 77.32 -49.38 173.19 o -12 2 1 44268.85 44370.30 720.79 o -10 2 1 3296.31 3830.19 220.36 o -8 2 1 43368.50 42232.27 580.76 o -6 2 1 18031.15 19407.40 327.96 o -4 2 1 8824.21 9261.87 219.63 o -2 2 1 45578.98 47503.29 462.10 o 0 2 1 20622.50 22502.06 285.22 o 2 2 1 295493.00 295437.97 1353.87 o 4 2 1 1515.97 1549.91 130.45 o 6 2 1 57316.55 57301.70 643.40 o 8 2 1 88.42 -86.23 144.45 o 10 2 1 15508.05 14361.90 419.35 o 12 2 1 4015.98 3999.70 282.27 o 14 2 1 307.75 484.21 175.41 o 16 2 1 12306.94 12848.11 528.43 o 18 2 1 262.17 147.40 198.25 o 20 2 1 5544.72 6233.54 438.51 o 22 2 1 225.89 159.93 291.11 o 24 2 1 2098.93 1462.94 392.82 o 26 2 1 0.49 -285.96 357.44 o 28 2 1 36.95 412.72 278.59 o -27 3 1 45.05 84.75 347.86 o -25 3 1 214.82 762.79 245.42 o -23 3 1 691.38 428.93 319.86 o -21 3 1 42.35 378.08 209.31 o -19 3 1 1258.92 797.43 256.48 o -17 3 1 1666.86 2243.43 273.43 o -15 3 1 608.65 870.40 183.51 o -13 3 1 19584.90 19474.47 563.80 o -11 3 1 19496.37 20929.31 521.80 o -9 3 1 41328.95 42745.22 676.57 o -7 3 1 58549.61 61075.87 749.53 o -5 3 1 122334.88 125750.51 1146.77 o -3 3 1 67521.93 70145.38 695.73 o -1 3 1 98348.58 102916.80 941.15 o 1 3 1 16211.59 16941.40 345.65 o 3 3 1 57281.82 61692.75 674.35 o 5 3 1 1723.72 1858.71 157.72 o 7 3 1 5682.90 6153.21 273.43 o 9 3 1 5539.72 5531.18 273.43 o 11 3 1 74.90 58.96 166.56 o 13 3 1 5436.45 5134.67 333.12 o 15 3 1 1344.88 1376.71 243.21 o 17 3 1 89.72 123.82 216.68 o 19 3 1 2706.68 2584.66 338.28 o 21 3 1 984.79 1127.61 310.28 o 23 3 1 6485.71 6822.40 558.65 o 25 3 1 1681.80 2223.53 403.14 o 27 3 1 2705.55 3276.70 457.68 o -26 4 1 477.35 554.96 297.01 o -24 4 1 1021.01 1166.67 332.39 o -22 4 1 8.80 -34.64 277.85 o -20 4 1 35.71 -153.30 260.90 o -18 4 1 2301.30 2546.33 288.17 o -16 4 1 3792.37 4188.37 347.13 o -14 4 1 9298.53 8793.88 453.99 o -12 4 1 5986.49 6055.19 344.92 o -10 4 1 23518.54 22809.39 599.18 o -8 4 1 424.06 425.25 137.08 o -6 4 1 6704.67 7072.98 308.80 o -4 4 1 7473.03 8518.24 317.65 o -2 4 1 160.78 127.50 115.71 o 0 4 1 43905.36 46136.16 659.61 o 2 4 1 6232.10 5886.41 266.79 o 4 4 1 47808.72 51003.30 728.89 o 6 4 1 5496.99 5395.57 284.48 o 8 4 1 12444.61 11298.20 415.67 o 10 4 1 66.54 -16.95 184.25 o 12 4 1 19.33 -19.16 182.04 o 14 4 1 1610.93 1470.31 252.79 o 16 4 1 2835.09 2240.48 301.43 o 18 4 1 3018.68 3112.35 375.87 o 20 4 1 3176.81 3715.21 411.98 o 22 4 1 619.80 552.75 297.75 o 24 4 1 700.08 433.36 358.18 o -25 5 1 1109.89 910.93 383.98 o -23 5 1 4064.84 3686.47 487.16 o -21 5 1 995.87 782.69 315.44 o -19 5 1 13074.91 14232.19 674.35 o -17 5 1 506.21 343.44 238.79 o -15 5 1 21014.48 21698.73 721.52 o -13 5 1 2497.24 2753.43 293.33 o -11 5 1 11503.58 10920.12 482.73 o -9 5 1 8042.97 8156.37 406.82 o -7 5 1 4667.99 4127.20 289.64 o -5 5 1 28075.44 27789.30 630.87 o -3 5 1 5901.08 6029.39 309.54 o -1 5 1 19395.94 19565.86 519.58 o 1 5 1 17158.57 16939.19 490.10 o 3 5 1 3542.77 3456.53 263.11 o 5 5 1 29343.23 28569.04 660.35 o 7 5 1 579.49 327.96 187.20 o 9 5 1 41809.35 40538.65 860.08 o 11 5 1 2903.48 2948.00 295.54 o 13 5 1 19490.90 19164.19 687.62 o 15 5 1 1076.93 678.04 270.48 o 17 5 1 8832.25 9897.90 569.70 o 19 5 1 48.49 100.97 278.59 o 21 5 1 1369.94 1729.74 355.23 o 23 5 1 362.22 734.79 320.59 o -22 6 1 491.22 638.98 315.44 o -20 6 1 549.40 345.65 290.38 o -18 6 1 273.35 439.25 227.00 o -16 6 1 4291.09 3818.39 400.93 o -14 6 1 3.61 -112.02 251.32 o -12 6 1 8893.19 7595.51 490.84 o -10 6 1 0.56 406.09 176.88 o -8 6 1 6317.27 6411.89 396.51 o -6 6 1 885.92 930.83 204.89 o -4 6 1 5706.40 5335.14 362.60 o -2 6 1 12366.26 12137.64 482.00 o 0 6 1 157.45 56.75 179.09 o 2 6 1 10083.78 10009.19 460.62 o 4 6 1 22.86 428.93 187.93 o 6 6 1 9027.67 9213.96 434.83 o 8 6 1 25.39 -177.62 228.47 o 10 6 1 305.68 434.09 177.62 o 12 6 1 1071.62 493.05 251.32 o 14 6 1 258.72 57.49 269.74 o 16 6 1 2917.54 2978.21 367.76 o 18 6 1 15.22 -36.11 313.96 o 20 6 1 1387.24 1196.15 355.97 o 22 6 1 3.23 67.07 286.69 o -19 7 1 5.57 41.27 323.54 o -17 7 1 43.43 339.02 239.52 o -15 7 1 270.82 180.56 228.47 o -13 7 1 177.39 -95.07 294.80 o -11 7 1 1968.94 1496.85 305.85 o -9 7 1 90.27 83.28 266.06 o -7 7 1 3922.28 3830.92 367.76 o -5 7 1 600.76 175.41 326.49 o -3 7 1 5031.46 4696.16 364.81 o -1 7 1 206.95 95.81 215.94 o 1 7 1 2947.97 3145.51 342.70 o 3 7 1 111.26 -121.60 238.05 o 5 7 1 1042.57 1182.15 249.11 o 7 7 1 1809.92 1553.59 316.91 o 9 7 1 1408.51 1548.44 296.27 o 11 7 1 186.29 247.63 218.89 o 13 7 1 90.07 -299.96 299.96 o 15 7 1 116.06 -106.86 332.39 o 17 7 1 45.68 -78.12 391.35 o 19 7 1 339.33 585.18 308.07 o -16 8 1 368.82 -85.49 400.93 o -14 8 1 540.76 118.66 369.97 o -12 8 1 1338.46 917.56 343.44 o -10 8 1 246.98 210.04 374.40 o -8 8 1 566.86 827.65 291.11 o -6 8 1 529.30 506.32 240.26 o -4 8 1 1407.79 1705.42 319.86 o -2 8 1 2113.52 2155.72 316.17 o 0 8 1 1317.38 818.07 333.86 o 2 8 1 4132.49 4347.56 401.66 o 4 8 1 2314.81 2601.61 344.92 o 6 8 1 2807.31 3140.35 375.13 o 8 8 1 1027.27 627.92 302.17 o 10 8 1 951.78 770.16 343.44 o 12 8 1 951.69 907.25 342.70 o 14 8 1 334.25 812.91 280.06 o -9 9 1 74.23 -81.81 340.49 o -7 9 1 104.10 589.60 242.47 o -5 9 1 53.89 0.00 310.28 o -3 9 1 905.49 673.62 284.48 o -1 9 1 434.31 360.39 290.38 o 1 9 1 604.83 856.39 318.38 o 3 9 1 458.48 222.57 364.08 o 5 9 1 1993.83 1790.91 397.24 o 7 9 1 526.13 675.83 294.80 o -30 0 2 425.31 428.93 312.49 o -28 0 2 1420.17 1826.28 313.96 o -26 0 2 739.62 554.96 283.01 o -24 0 2 4319.62 4528.12 411.98 o -22 0 2 2547.52 2793.23 322.81 o -20 0 2 9841.74 9676.80 472.42 o -18 0 2 38888.62 39577.60 805.54 o -16 0 2 691.21 263.11 204.89 o -14 0 2 198964.38 188796.38 1672.25 o -12 0 2 12194.88 11702.81 346.39 o -10 0 2 425317.34 389152.59 1910.30 o -8 0 2 66576.34 68849.74 610.97 o -6 0 2 638204.94 620350.06 5879.04 o -4 0 2 15699.05 16578.80 196.78 o -2 0 2 131274.66 132155.77 568.23 o 0 0 2 14024.75 14307.37 183.51 o 2 0 2 73403.16 72527.37 599.92 o 4 0 2 137523.42 130361.91 949.99 o 6 0 2 6626.79 6345.56 210.78 o 8 0 2 93590.71 90418.02 891.77 o 10 0 2 7801.84 6987.49 307.33 o 12 0 2 9195.84 8966.33 373.66 o 14 0 2 31985.65 31329.84 725.94 o 16 0 2 258.93 474.63 189.41 o 18 0 2 45005.89 43891.25 994.95 o 20 0 2 7064.35 7428.95 483.47 o 22 0 2 17938.07 19764.11 784.90 o 24 0 2 5911.97 5551.82 526.22 o 26 0 2 7992.90 8368.63 609.50 o -31 1 2 1261.09 275.64 490.84 o -29 1 2 314.04 -123.08 369.24 o -27 1 2 1384.74 871.87 294.06 o -25 1 2 182.75 216.68 285.96 o -23 1 2 666.47 530.64 249.84 o -21 1 2 12370.45 12249.67 582.97 o -19 1 2 4649.50 3935.58 344.92 o -17 1 2 31481.15 30365.11 713.42 o -15 1 2 21078.17 21076.71 552.75 o -13 1 2 28955.67 27228.44 567.49 o -11 1 2 3068.31 3044.54 207.10 o -9 1 2 571.41 842.39 132.66 o -7 1 2 25097.46 24801.50 353.76 o -5 1 2 84252.38 85108.69 708.26 o -3 1 2 60727.61 63353.20 534.32 o -1 1 2 61331.73 65851.63 507.79 o 1 1 2 217131.56 209066.81 1036.22 o 3 1 2 48028.02 49867.58 522.53 o 5 1 2 4022.39 3889.88 187.20 o 7 1 2 5170.62 4859.04 241.00 o 9 1 2 2842.34 2802.81 225.52 o 11 1 2 14404.96 13453.19 432.62 o 13 1 2 25187.88 25171.47 638.98 o 15 1 2 24381.57 24841.30 695.73 o 17 1 2 3175.57 3486.01 347.86 o 19 1 2 7972.65 7714.17 465.78 o 21 1 2 4.78 62.64 245.42 o 23 1 2 5.23 -307.33 307.33 o 25 1 2 653.82 158.45 397.98 o 27 1 2 173.57 178.35 372.92 o -30 2 2 1225.31 1586.76 394.29 o -28 2 2 5828.31 5954.95 566.02 o -26 2 2 4959.08 4086.66 492.32 o -24 2 2 8285.03 7997.92 538.75 o -22 2 2 17168.01 15535.21 672.88 o -20 2 2 17349.19 16333.38 645.61 o -18 2 2 4468.32 3797.02 340.49 o -16 2 2 7014.01 6814.30 377.34 o -14 2 2 161.20 464.31 141.50 o -12 2 2 2089.95 2244.16 209.31 o -10 2 2 184.66 244.68 117.92 o -8 2 2 7788.10 8385.58 286.69 o -6 2 2 462.48 543.17 110.55 o -4 2 2 3038.31 3648.88 158.45 o -2 2 2 18679.05 20999.32 293.33 o 0 2 2 138248.08 139014.28 936.73 o 2 2 2 24361.51 23505.86 333.86 o 4 2 2 97337.42 96482.79 930.83 o 6 2 2 105148.17 106259.09 949.26 o 8 2 2 89220.53 87562.89 952.94 o 10 2 2 42594.18 40264.48 720.79 o 12 2 2 20661.92 21188.73 590.34 o 14 2 2 8069.58 8238.92 420.09 o 16 2 2 2237.46 2146.88 288.17 o 18 2 2 18.13 27.27 245.42 o 20 2 2 773.67 520.32 265.32 o 22 2 2 512.41 0.00 333.86 o 24 2 2 118.08 549.06 256.48 o 26 2 2 0.33 -346.39 361.87 o -29 3 2 8.25 -463.57 463.57 o -27 3 2 1627.12 1088.55 425.99 o -25 3 2 374.11 108.34 389.87 o -23 3 2 36.96 96.55 267.53 o -21 3 2 3331.79 2811.65 386.92 o -19 3 2 474.50 765.01 228.47 o -17 3 2 27902.72 28068.62 743.63 o -15 3 2 1543.65 1871.98 238.05 o -13 3 2 53179.11 52265.78 865.97 o -11 3 2 10504.60 10441.81 386.19 o -9 3 2 22814.12 22631.04 490.84 o -7 3 2 35237.79 35929.45 571.91 o -5 3 2 11207.26 13016.88 335.33 o -3 3 2 82684.75 86878.22 786.38 o -1 3 2 9808.87 9617.10 282.27 o 1 3 2 113382.54 115927.04 1055.38 o 3 3 2 16370.36 16999.63 379.55 o 5 3 2 37076.93 37594.34 599.92 o 7 3 2 29349.18 29603.79 576.33 o 9 3 2 6884.25 6887.26 330.18 o 11 3 2 30645.77 28336.15 678.78 o 13 3 2 452.35 560.12 223.31 o 15 3 2 12354.59 12177.44 537.27 o 17 3 2 31.52 -26.53 252.79 o 19 3 2 4280.13 4379.99 428.20 o 21 3 2 1072.27 999.37 341.23 o 23 3 2 201.18 547.59 301.43 o 25 3 2 1057.07 1228.58 366.29 o -28 4 2 206.82 243.95 342.70 o -26 4 2 849.17 291.85 459.89 o -24 4 2 34.73 111.29 359.66 o -22 4 2 446.11 397.24 269.74 o -20 4 2 134.08 395.77 235.10 o -18 4 2 1306.12 1420.20 266.06 o -16 4 2 1283.22 1285.33 254.26 o -14 4 2 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