# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' PCu23c in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 353.65 _exptl_crystal_F_000 1743.60 _reflns_d_resolution_high 0.7783 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 15.5544 _cell_length_b 9.5377 _cell_length_c 21.4405 _cell_angle_alpha 90.000 _cell_angle_beta 100.857 _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 18518.58 19834.23 649.63 o 6 0 0 7698.27 8653.47 403.85 o 8 0 0 509.62 416.37 104.78 o 10 0 0 11562.90 11032.08 423.44 o 12 0 0 612.20 439.49 161.88 o 14 0 0 3657.30 4003.58 397.80 o 16 0 0 1.51 680.11 440.86 o 18 0 0 1194.24 1338.00 543.68 o 3 1 0 474.50 532.83 46.14 o 5 1 0 18073.43 17138.52 241.86 o 7 1 0 1445.68 1222.44 130.66 o 9 1 0 7011.91 6141.83 170.28 o 11 1 0 8503.15 8475.78 196.48 o 13 1 0 8119.55 7821.19 262.29 o 15 1 0 38.80 -106.61 280.53 o 17 1 0 1802.23 2701.43 380.22 o 19 1 0 3444.48 4328.61 390.69 o 0 2 0 26019.33 28543.07 501.93 o 2 2 0 6531.22 6946.51 132.39 o 4 2 0 29168.63 30969.35 391.69 o 6 2 0 794.73 816.66 71.67 o 8 2 0 2465.39 3126.47 104.15 o 10 2 0 4683.13 4403.12 134.40 o 12 2 0 4996.62 5028.06 190.65 o 14 2 0 2600.01 2868.90 200.52 o 16 2 0 4216.47 4416.29 283.65 o 18 2 0 81.64 11.07 293.61 o 1 3 0 13904.55 15846.12 236.12 o 3 3 0 25289.45 28307.97 410.45 o 5 3 0 4703.08 4961.88 132.68 o 7 3 0 219.38 201.73 71.07 o 9 3 0 659.69 952.47 97.90 o 11 3 0 6812.02 6764.15 207.91 o 13 3 0 2196.95 2694.76 182.26 o 15 3 0 2460.12 3108.17 264.48 o 17 3 0 699.85 957.17 251.08 o 0 4 0 2469.97 1857.38 227.28 o 2 4 0 45544.95 47583.64 659.60 o 4 4 0 34607.48 34521.27 505.01 o 6 4 0 21195.45 20245.13 337.74 o 8 4 0 4287.78 3957.94 150.78 o 10 4 0 479.57 367.32 125.66 o 12 4 0 2311.99 2570.01 184.94 o 14 4 0 1389.41 1863.48 198.84 o 16 4 0 634.43 574.39 212.78 o 18 4 0 4.25 -292.22 292.22 o 1 5 0 4.11 -59.46 63.83 o 3 5 0 11943.72 12227.01 217.07 o 5 5 0 65924.99 66935.51 926.33 o 7 5 0 33179.60 32291.07 548.75 o 9 5 0 5883.29 5861.08 295.71 o 11 5 0 1117.27 1036.11 181.62 o 13 5 0 2236.48 2163.06 228.53 o 15 5 0 5191.15 5495.88 283.31 o 17 5 0 1364.34 972.95 344.94 o 0 6 0 3166.11 3271.47 191.75 o 2 6 0 11169.99 11035.08 246.26 o 4 6 0 14060.47 14113.69 289.74 o 6 6 0 7444.63 7643.25 215.15 o 8 6 0 1105.85 1142.16 165.32 o 10 6 0 5675.22 5091.95 245.77 o 12 6 0 1343.35 1499.76 224.42 o 14 6 0 5194.80 5748.69 335.84 o 16 6 0 593.82 568.22 327.85 o 1 7 0 1443.64 1678.81 151.25 o 3 7 0 7.64 -82.10 106.44 o 5 7 0 4833.28 5316.38 244.03 o 7 7 0 9709.37 9063.47 296.61 o 9 7 0 2191.93 2365.38 216.54 o 11 7 0 80.90 -167.87 190.08 o 13 7 0 1974.00 1606.00 301.99 o 15 7 0 5606.93 5302.20 562.00 o 0 8 0 2858.09 3386.56 303.37 o 2 8 0 3376.23 4412.35 205.91 o 4 8 0 2276.05 2982.99 335.15 o 6 8 0 6183.11 6257.69 285.83 o 8 8 0 3616.17 3985.17 261.01 o 10 8 0 1513.36 1285.91 229.34 o 12 8 0 327.63 -94.97 326.07 o 14 8 0 463.32 410.68 324.29 o 1 9 0 123.21 -102.56 154.57 o 3 9 0 3214.05 3400.78 215.92 o 5 9 0 2227.91 2705.60 238.41 o 7 9 0 7554.99 7722.62 317.84 o 9 9 0 6538.10 6718.33 356.09 o 11 9 0 1281.33 1142.80 306.40 o 13 9 0 2367.98 2737.57 428.08 o 0 10 0 11821.61 13517.78 1835.14 o 2 10 0 11994.44 12210.62 452.96 o 4 10 0 3970.78 4580.12 389.93 o 6 10 0 1263.75 1409.48 269.92 o 8 10 0 4429.29 4929.67 373.83 o 10 10 0 4357.87 4160.13 393.92 o 1 11 0 595.52 494.11 272.30 o 3 11 0 3499.57 3906.92 794.68 o 5 11 0 2439.54 2694.34 417.94 o 7 11 0 1948.15 1760.66 406.32 o 2 12 0 7.74 -471.57 562.32 o -19 1 1 809.74 424.51 334.84 o -17 1 1 776.86 1302.04 260.48 o -15 1 1 11.65 -209.84 209.84 o -13 1 1 5180.63 4788.88 220.26 o -11 1 1 5267.94 4459.99 158.52 o -9 1 1 3607.57 3627.21 124.49 o -7 1 1 4683.46 5184.57 141.37 o -5 1 1 891.05 705.04 58.93 o -3 1 1 33453.86 31010.97 375.55 o 3 1 1 2586.88 2112.30 56.68 o 5 1 1 15937.19 14842.79 236.36 o 7 1 1 923.14 606.59 82.54 o 9 1 1 12189.68 11124.04 326.67 o 11 1 1 14201.99 14723.23 267.47 o 13 1 1 48.92 -166.75 166.75 o 15 1 1 257.71 238.97 187.16 o 17 1 1 5692.02 6821.32 511.98 o 19 1 1 2809.24 3391.50 376.33 o -18 2 1 2755.12 3264.31 337.64 o -16 2 1 3802.22 4435.05 246.65 o -14 2 1 1171.75 1460.08 239.41 o -12 2 1 18766.22 18242.92 320.11 o -10 2 1 37311.69 35659.25 456.51 o -8 2 1 25290.21 23139.97 307.67 o -6 2 1 15277.42 14541.12 222.46 o -4 2 1 14064.23 12918.61 192.05 o -2 2 1 13080.76 13029.52 204.59 o 0 2 1 78633.92 79026.46 927.80 o 2 2 1 1318.17 1314.64 66.00 o 4 2 1 318.69 342.77 49.28 o 6 2 1 9929.70 9884.93 176.25 o 8 2 1 4525.02 4361.25 149.38 o 10 2 1 276.88 298.55 85.01 o 12 2 1 9.40 61.21 120.92 o 14 2 1 14.39 -145.81 145.81 o 16 2 1 1369.17 1216.38 226.38 o 18 2 1 7289.12 7949.91 427.29 o -19 3 1 44.86 -74.18 594.36 o -17 3 1 1654.26 1944.25 246.54 o -15 3 1 1877.49 2119.70 202.62 o -13 3 1 2719.88 2728.62 185.05 o -11 3 1 3441.95 4274.50 188.23 o -9 3 1 13210.97 13146.38 237.83 o -7 3 1 2315.21 2425.18 140.85 o -5 3 1 2782.33 2537.92 105.25 o -3 3 1 32224.72 30848.56 442.50 o -1 3 1 49136.25 51006.57 625.01 o 1 3 1 14992.20 14991.43 220.84 o 3 3 1 1237.73 864.03 75.66 o 5 3 1 49000.37 50411.45 787.64 o 7 3 1 16463.57 16175.66 256.74 o 9 3 1 6826.97 6344.04 162.74 o 11 3 1 5957.98 5847.31 201.28 o 13 3 1 16365.92 15250.65 339.06 o 15 3 1 9006.87 8953.94 283.18 o 17 3 1 4569.14 5701.96 589.60 o -18 4 1 603.16 1141.42 445.44 o -16 4 1 390.07 470.89 209.40 o -14 4 1 7027.93 6341.17 245.11 o -12 4 1 2408.14 2556.13 178.62 o -10 4 1 311.04 202.53 117.46 o -8 4 1 9271.45 8481.75 206.28 o -6 4 1 7363.17 7016.33 175.67 o -4 4 1 22924.32 23964.19 376.63 o -2 4 1 3196.00 3095.14 100.18 o 0 4 1 2343.66 2301.57 92.73 o 2 4 1 22.68 -0.06 54.42 o 4 4 1 669.12 728.44 86.25 o 6 4 1 173.87 49.61 75.63 o 8 4 1 335.54 273.11 87.45 o 10 4 1 522.54 487.03 126.38 o 12 4 1 87.49 81.37 142.48 o 14 4 1 282.96 401.83 173.61 o 16 4 1 181.61 271.09 207.08 o 18 4 1 1228.36 1776.87 318.35 o -17 5 1 23.80 426.33 400.75 o -15 5 1 7622.65 6981.34 290.01 o -13 5 1 7.13 -49.73 180.59 o -11 5 1 39.93 -42.77 155.53 o -9 5 1 7.59 -23.41 134.46 o -7 5 1 1179.69 1107.93 115.96 o -5 5 1 53.17 3.20 84.11 o -3 5 1 27.80 -54.67 101.64 o -1 5 1 4157.47 5083.99 136.62 o 1 5 1 3784.74 4372.68 144.59 o 3 5 1 5838.93 5740.02 164.56 o 5 5 1 94.08 69.79 85.58 o 7 5 1 2686.23 2819.90 201.90 o 9 5 1 302.44 134.28 138.00 o 11 5 1 16.03 -156.00 156.00 o 13 5 1 742.30 563.12 200.41 o 15 5 1 139.69 372.18 207.71 o 17 5 1 1693.03 1968.78 270.79 o -16 6 1 3815.06 4119.96 389.49 o -14 6 1 2841.14 2922.70 318.35 o -12 6 1 112.07 75.11 190.43 o -10 6 1 187.98 50.00 162.08 o -8 6 1 12381.51 11841.65 322.48 o -6 6 1 50934.75 51004.59 754.14 o -4 6 1 55273.02 56589.63 907.88 o -2 6 1 20734.88 21746.61 340.86 o 0 6 1 7496.78 9106.99 197.71 o 2 6 1 328.25 276.30 85.04 o 4 6 1 5704.10 5683.81 186.49 o 6 6 1 13454.59 13839.23 289.89 o 8 6 1 3.78 -71.46 140.65 o 10 6 1 5490.88 5280.42 248.04 o 12 6 1 186.52 160.47 198.32 o 14 6 1 16.35 -55.39 230.47 o 16 6 1 1251.96 1391.93 347.95 o -15 7 1 8852.44 8225.12 451.60 o -13 7 1 2784.52 2751.40 376.59 o -11 7 1 1685.85 1842.54 261.93 o -9 7 1 104.15 -64.29 169.41 o -7 7 1 1496.74 1488.31 181.98 o -5 7 1 2074.23 2149.90 252.31 o -3 7 1 20872.84 22177.99 405.54 o -1 7 1 6921.00 7255.83 194.50 o 1 7 1 6049.81 5976.12 181.58 o 3 7 1 36238.09 35669.39 572.71 o 5 7 1 2618.25 2766.77 200.47 o 7 7 1 927.24 1028.15 179.50 o 9 7 1 3181.64 3372.18 259.27 o 11 7 1 7212.57 6518.24 302.89 o 13 7 1 9815.78 9545.00 365.40 o 15 7 1 4757.67 5463.42 437.69 o -14 8 1 1056.13 1151.40 336.08 o -12 8 1 146.51 11.62 263.86 o -10 8 1 10401.20 9373.01 389.85 o -8 8 1 27244.52 26758.32 573.09 o -6 8 1 16432.18 15813.52 407.86 o -4 8 1 13951.21 14329.83 343.65 o -2 8 1 22507.27 23121.42 434.25 o 0 8 1 7868.44 7429.15 261.10 o 2 8 1 1390.70 1365.38 165.80 o 4 8 1 2313.21 2952.30 220.94 o 6 8 1 5915.65 5497.61 258.78 o 8 8 1 376.69 392.30 184.26 o 10 8 1 1764.18 1505.53 235.70 o 12 8 1 1375.01 1388.72 383.20 o 14 8 1 144.32 -247.18 316.79 o -13 9 1 1679.00 1266.47 367.68 o -11 9 1 592.47 366.89 294.36 o -9 9 1 391.34 175.72 240.49 o -7 9 1 3464.56 3269.71 296.04 o -5 9 1 213.05 228.57 175.60 o -3 9 1 168.85 146.52 150.76 o -1 9 1 86.81 230.16 159.72 o 1 9 1 4960.14 5310.47 297.34 o 3 9 1 1067.65 1487.77 247.06 o 5 9 1 954.57 784.08 213.61 o 7 9 1 10.62 73.50 260.52 o 9 9 1 404.99 184.58 241.22 o 11 9 1 60.90 260.46 347.85 o 13 9 1 1438.45 1407.45 352.88 o -10 10 1 7308.87 7886.93 469.85 o -8 10 1 3249.82 3893.97 349.66 o -6 10 1 15.23 -231.55 231.55 o -4 10 1 19.60 4.74 215.74 o -2 10 1 475.53 649.18 196.19 o 0 10 1 3368.02 4148.31 297.57 o 2 10 1 1424.73 1692.32 525.28 o 4 10 1 542.80 525.17 207.45 o 6 10 1 17.25 -210.79 210.79 o 8 10 1 16.82 280.47 268.07 o 10 10 1 293.45 -239.69 414.07 o -7 11 1 3671.84 4093.84 389.50 o -5 11 1 3144.55 3734.47 462.80 o -3 11 1 2032.07 2340.30 393.28 o -1 11 1 3316.79 3153.69 324.58 o 1 11 1 5085.46 5830.54 396.86 o 3 11 1 4327.60 4299.08 363.48 o 5 11 1 3598.97 3890.08 436.77 o 7 11 1 1163.77 1282.50 320.75 o -2 12 1 10258.43 10385.96 604.37 o 0 12 1 1033.89 1901.51 647.79 o 2 12 1 1278.24 652.02 476.85 o -18 0 2 3426.99 3964.42 601.34 o -16 0 2 3584.79 3950.28 541.85 o -14 0 2 6131.39 5746.86 286.64 o -12 0 2 94832.99 95003.65 2025.73 o -10 0 2 83504.34 81273.68 3369.75 o -8 0 2 22455.94 22079.22 677.16 o -6 0 2 14007.45 15727.83 394.43 o -4 0 2 5665.28 6000.08 170.54 o 2 0 2 716.62 1037.19 80.67 o 4 0 2 6202.02 6745.84 219.80 o 6 0 2 2198.65 2076.97 121.27 o 8 0 2 164.71 281.74 104.93 o 10 0 2 4040.03 3198.29 186.15 o 12 0 2 10098.89 9975.83 317.87 o 14 0 2 22397.54 21597.19 679.30 o 16 0 2 22451.66 20070.36 964.89 o -19 1 2 1070.23 624.39 353.05 o -17 1 2 6622.41 6356.55 668.17 o -15 1 2 36.22 -167.75 185.77 o -13 1 2 2294.01 2282.69 187.12 o -11 1 2 14929.75 15422.89 277.43 o -9 1 2 10344.20 9713.99 193.58 o -7 1 2 12204.32 11263.21 192.10 o -5 1 2 93008.81 92254.52 1092.71 o -3 1 2 31609.96 30933.64 543.88 o 3 1 2 29555.02 32708.67 405.23 o 5 1 2 27892.13 27271.64 328.17 o 7 1 2 9798.27 8297.59 184.87 o 9 1 2 19700.21 17063.81 673.85 o 11 1 2 8231.32 7873.89 235.44 o 13 1 2 915.13 686.45 188.42 o 15 1 2 6523.09 6330.36 277.04 o 17 1 2 677.29 571.64 274.78 o 19 1 2 651.85 648.59 340.53 o -18 2 2 132.12 199.95 287.19 o -16 2 2 79.06 248.00 183.87 o -14 2 2 2388.29 2739.41 196.34 o -12 2 2 14883.44 14184.10 272.37 o -10 2 2 5.09 -94.59 94.59 o -8 2 2 1805.19 2002.13 143.36 o -6 2 2 7432.45 8006.57 150.33 o -4 2 2 3620.78 3284.11 87.84 o -2 2 2 17.99 -5.83 44.09 o 0 2 2 5113.30 5148.30 97.18 o 2 2 2 31.08 10.79 39.81 o 4 2 2 6307.12 6231.66 125.63 o 6 2 2 33298.21 34568.04 414.49 o 8 2 2 8351.52 9004.40 198.74 o 10 2 2 6741.42 6493.33 173.99 o 12 2 2 5307.67 5317.51 215.33 o 14 2 2 5447.45 5385.75 224.09 o 16 2 2 1054.38 1129.35 230.13 o 18 2 2 2148.53 2454.57 342.98 o -19 3 2 95.48 189.31 632.74 o -17 3 2 6.09 109.93 210.28 o -15 3 2 290.75 430.63 175.99 o -13 3 2 1961.77 1944.91 170.45 o -11 3 2 3333.21 3267.21 154.90 o -9 3 2 59.16 25.10 83.65 o -7 3 2 4520.95 4355.33 123.22 o -5 3 2 246.43 119.57 65.92 o -3 3 2 545.16 712.69 70.58 o -1 3 2 553.17 595.10 58.80 o 1 3 2 109.70 209.28 52.78 o 3 3 2 15025.31 15183.77 225.46 o 5 3 2 9536.10 9004.73 267.77 o 7 3 2 13306.74 13651.00 228.35 o 9 3 2 11427.93 11309.39 252.18 o 11 3 2 13020.77 12159.11 280.98 o 13 3 2 929.62 818.80 247.28 o 15 3 2 2316.70 2599.56 220.69 o 17 3 2 2.29 -235.88 249.00 o -18 4 2 2652.29 2720.19 492.44 o -16 4 2 15039.88 14170.41 483.89 o -14 4 2 19890.44 19395.22 405.12 o -12 4 2 15421.70 15409.08 334.30 o -10 4 2 14696.08 14822.17 377.94 o -8 4 2 5152.35 4337.01 155.35 o -6 4 2 33041.78 32839.57 495.20 o -4 4 2 14759.99 15720.72 276.91 o -2 4 2 19008.85 21036.79 302.04 o 0 4 2 9011.92 10338.42 200.27 o 2 4 2 7358.52 7796.59 187.70 o 4 4 2 125.97 64.78 68.55 o 6 4 2 592.47 607.47 82.42 o 8 4 2 8588.98 8231.13 247.91 o 10 4 2 6486.38 6364.60 251.60 o 12 4 2 1134.32 1438.10 167.01 o 14 4 2 2413.04 2520.61 216.73 o 16 4 2 11915.44 11442.87 346.46 o 18 4 2 4685.70 5271.45 372.20 o -17 5 2 707.68 1212.02 343.30 o -15 5 2 2037.83 2217.82 445.36 o -13 5 2 88.87 36.71 186.42 o -11 5 2 2052.20 2028.07 322.44 o -9 5 2 9509.01 8885.08 232.65 o -7 5 2 65976.94 67626.65 949.29 o -5 5 2 37123.67 36718.20 555.08 o -3 5 2 19343.13 19388.34 468.67 o -1 5 2 574.85 1163.57 88.94 o 1 5 2 4358.35 3994.12 130.47 o 3 5 2 36295.36 36495.07 493.64 o 5 5 2 4268.75 4422.33 155.15 o 7 5 2 15423.06 15437.51 352.88 o 9 5 2 21693.83 21643.36 461.40 o 11 5 2 13951.71 13677.01 367.61 o 13 5 2 15606.73 14837.87 518.16 o 15 5 2 330.85 451.49 211.51 o 17 5 2 12.85 -250.49 250.49 o -16 6 2 7271.31 7843.16 476.54 o -14 6 2 7467.18 7058.40 363.92 o -12 6 2 5015.59 5895.31 353.12 o -10 6 2 12789.37 12141.64 342.06 o -8 6 2 6779.49 6629.04 213.99 o -6 6 2 464.18 425.21 112.34 o -4 6 2 2525.91 2682.14 180.01 o -2 6 2 5025.41 5212.45 153.57 o 0 6 2 44.70 14.93 81.79 o 2 6 2 906.19 1120.74 160.01 o 4 6 2 2637.60 3206.52 259.61 o 6 6 2 2264.94 2203.16 178.85 o 8 6 2 22.20 -130.61 143.96 o 10 6 2 1170.30 1350.21 195.16 o 12 6 2 1572.33 1858.53 225.07 o 14 6 2 11607.53 11106.74 386.23 o 16 6 2 7140.32 8013.80 411.32 o -15 7 2 143.18 -183.97 318.64 o -13 7 2 117.27 -255.71 255.71 o -11 7 2 49.94 -92.27 217.73 o -9 7 2 157.18 -132.02 164.61 o -7 7 2 6891.45 6723.99 225.46 o -5 7 2 1157.21 1130.08 141.13 o -3 7 2 33.73 123.38 110.04 o -1 7 2 791.94 880.56 107.45 o 1 7 2 441.54 310.08 100.87 o 3 7 2 1583.38 1487.81 155.93 o 5 7 2 4369.44 4814.74 237.45 o 7 7 2 677.98 571.84 162.34 o 9 7 2 4417.15 4669.87 457.41 o 11 7 2 3151.82 3546.36 264.08 o 13 7 2 2660.94 2749.07 285.03 o 15 7 2 335.21 483.86 325.41 o -14 8 2 649.85 1209.03 332.80 o -12 8 2 53.58 -23.13 271.87 o -10 8 2 4705.54 5193.38 375.87 o -8 8 2 2722.04 2857.65 304.97 o -6 8 2 230.15 218.29 183.50 o -4 8 2 4562.82 4931.07 330.84 o -2 8 2 4747.46 5027.44 258.85 o 0 8 2 258.24 190.56 159.10 o 2 8 2 11.34 -118.32 118.32 o 4 8 2 327.52 6.02 149.06 o 6 8 2 525.98 424.48 170.63 o 8 8 2 5828.54 5801.43 374.05 o 10 8 2 6822.94 6429.97 333.16 o 12 8 2 2039.42 2524.10 293.49 o 14 8 2 2089.20 1984.92 373.35 o -13 9 2 6.96 93.75 325.95 o -11 9 2 368.10 122.99 281.79 o -9 9 2 9683.51 9176.71 402.98 o -7 9 2 7969.12 7833.64 362.82 o -5 9 2 9553.60 9083.71 368.25 o -3 9 2 9176.60 9494.86 286.80 o -1 9 2 8929.52 8946.25 317.37 o 1 9 2 10956.75 9831.11 315.03 o 3 9 2 16447.98 14701.78 452.72 o 5 9 2 3867.02 4217.32 269.35 o 7 9 2 1923.47 1927.42 237.69 o 9 9 2 4008.65 4780.73 406.68 o 11 9 2 5095.24 5627.68 411.82 o -10 10 2 10175.06 8950.95 704.81 o -8 10 2 5034.77 5406.24 389.46 o -6 10 2 23.58 55.75 233.51 o -4 10 2 646.98 591.26 295.90 o -2 10 2 936.67 334.33 215.80 o 0 10 2 214.11 250.03 183.37 o 2 10 2 128.13 269.66 220.73 o 4 10 2 8.86 -249.09 400.70 o 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