# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 19 in P2(1)2(1)2(1) {Cu(O2C-Ph-CO2)py2(OH2).0.25h2o}n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 217.18 _exptl_crystal_F_000 838.00 _reflns_d_resolution_high 0.8378 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 5.9896 _cell_length_b 15.2593 _cell_length_c 21.5811 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 0 288.35 269.97 98.39 o 6 0 0 1088.36 1306.90 196.48 o 1 1 0 47165.45 52409.91 2297.31 o 2 1 0 755.60 702.77 46.21 o 3 1 0 192.09 136.08 43.71 o 4 1 0 24.61 72.20 59.39 o 5 1 0 2025.78 1981.32 150.83 o 6 1 0 1.53 -80.84 70.92 o 1 2 0 18.88 -13.65 15.49 o 2 2 0 2474.44 1903.61 106.46 o 3 2 0 4179.16 4461.01 224.51 o 4 2 0 115.58 29.29 59.63 o 5 2 0 25.32 -83.94 55.96 o 6 2 0 767.09 649.95 136.25 o 1 3 0 10146.99 10175.34 555.14 o 2 3 0 2374.46 2358.52 133.05 o 3 3 0 1.92 -38.61 32.46 o 4 3 0 208.50 324.22 65.88 o 5 3 0 753.85 743.04 99.54 o 6 3 0 2.62 -109.57 73.04 o 0 4 0 35624.69 52012.23 3237.52 o 1 4 0 41.25 50.02 37.19 o 2 4 0 1.89 -5.48 29.49 o 3 4 0 3113.08 2970.82 166.68 o 4 4 0 214.83 217.44 60.24 o 5 4 0 39.80 181.18 75.50 o 6 4 0 97.00 243.28 122.24 o 1 5 0 813.04 646.93 59.09 o 2 5 0 1650.28 1724.00 144.45 o 3 5 0 26.24 44.17 43.34 o 4 5 0 158.40 145.59 60.03 o 5 5 0 91.46 142.87 67.63 o 6 5 0 2.49 -91.23 85.27 o 0 6 0 266.35 244.92 65.89 o 1 6 0 174.49 193.78 45.69 o 2 6 0 8.21 -2.22 48.22 o 3 6 0 3889.33 3543.68 193.45 o 4 6 0 6.63 -21.04 48.63 o 5 6 0 204.45 196.62 105.91 o 6 6 0 1.31 1.79 90.34 o 1 7 0 60.81 83.94 42.02 o 2 7 0 2333.74 2544.40 148.09 o 3 7 0 15.96 -1.26 78.41 o 4 7 0 776.02 746.65 90.69 o 5 7 0 7.91 -3.98 58.09 o 6 7 0 21.24 93.47 100.77 o 0 8 0 2999.01 2779.12 231.66 o 1 8 0 1028.43 856.87 85.05 o 2 8 0 131.08 35.51 91.90 o 3 8 0 2834.88 2773.07 171.74 o 4 8 0 0.20 28.43 58.38 o 5 8 0 285.05 119.21 70.61 o 6 8 0 13.96 1.19 93.62 o 1 9 0 393.23 334.10 64.13 o 2 9 0 1774.30 1613.08 115.78 o 3 9 0 2.15 37.26 51.34 o 4 9 0 473.87 422.80 79.16 o 5 9 0 22.76 11.84 65.98 o 6 9 0 4.14 63.21 104.35 o 0 10 0 1746.25 1783.63 184.25 o 1 10 0 85.87 93.03 55.77 o 2 10 0 621.06 579.54 83.95 o 3 10 0 946.29 880.90 106.57 o 4 10 0 7.37 37.28 64.75 o 5 10 0 69.29 57.20 79.80 o 1 11 0 524.44 553.41 88.47 o 2 11 0 162.70 235.85 78.37 o 3 11 0 30.26 37.86 62.05 o 4 11 0 194.21 148.15 76.71 o 5 11 0 87.48 161.42 95.16 o 0 12 0 1257.12 1463.72 175.01 o 1 12 0 12.10 18.45 62.29 o 2 12 0 16.47 -15.88 54.42 o 3 12 0 32.50 25.52 108.45 o 4 12 0 61.57 117.01 84.79 o 5 12 0 11.02 -36.32 154.44 o 1 13 0 67.89 182.34 80.57 o 2 13 0 2.01 -40.72 55.75 o 3 13 0 7.07 66.96 72.10 o 4 13 0 6.45 -46.59 76.94 o 0 14 0 144.88 123.73 104.95 o 1 14 0 0.07 -30.78 70.13 o 2 14 0 61.78 64.86 86.31 o 3 14 0 5.42 84.99 90.71 o 4 14 0 1.70 -107.92 71.94 o 1 15 0 72.85 130.56 89.27 o 2 15 0 4.58 21.33 89.74 o 3 15 0 0.30 103.91 141.32 o 4 15 0 0.71 128.50 135.65 o 0 16 0 103.75 216.15 129.69 o 1 16 0 8.00 122.96 80.61 o 2 16 0 21.38 31.90 76.93 o 3 16 0 74.24 41.55 86.34 o 1 17 0 35.17 75.29 86.04 o 2 17 0 71.41 146.26 101.38 o 0 18 0 0.13 -33.09 114.78 o 1 0 1 1878.48 2117.36 103.01 o 2 0 1 3090.09 3314.20 165.42 o 3 0 1 7109.19 6948.77 332.13 o 4 0 1 371.38 447.00 76.32 o 5 0 1 662.35 718.49 85.43 o 6 0 1 28.51 -41.31 75.13 o -6 1 1 30.60 -169.05 112.70 o -5 1 1 165.62 204.15 99.73 o -4 1 1 708.23 575.11 61.95 o -3 1 1 4262.15 4386.45 182.02 o -2 1 1 6049.70 6877.79 260.40 o -1 1 1 1302.17 1371.45 68.69 o 1 1 1 1327.91 1463.20 79.06 o 2 1 1 6029.84 6335.50 423.96 o 3 1 1 4242.16 4526.68 330.94 o 4 1 1 704.45 778.48 95.82 o 5 1 1 169.08 177.80 85.39 o 6 1 1 28.48 71.59 70.19 o -6 2 1 84.55 27.28 92.42 o -5 2 1 210.73 180.28 89.67 o -4 2 1 249.47 270.36 66.02 o -3 2 1 6514.72 6915.95 329.47 o -2 2 1 3641.19 4009.01 194.72 o -1 2 1 1065.85 716.72 86.24 o 0 2 1 7281.80 6516.23 349.57 o 2 2 1 3678.46 4533.09 400.93 o 3 2 1 6492.27 7287.92 351.52 o 4 2 1 251.08 212.82 70.23 o 5 2 1 222.29 213.10 87.81 o 6 2 1 82.72 -3.40 82.56 o -6 3 1 171.76 245.82 100.47 o -5 3 1 483.09 555.93 89.63 o -4 3 1 225.07 311.41 64.85 o -3 3 1 1963.12 1998.87 119.94 o -2 3 1 4680.98 4827.12 231.15 o -1 3 1 4977.39 4760.12 270.04 o 1 3 1 5103.88 4654.71 233.87 o 2 3 1 4621.57 4793.31 234.85 o 3 3 1 1968.02 1926.99 137.14 o 4 3 1 221.07 401.99 74.43 o 5 3 1 463.84 380.38 90.54 o 6 3 1 174.41 187.46 100.13 o -6 4 1 277.81 333.92 116.87 o -5 4 1 564.13 724.90 103.94 o -4 4 1 149.75 30.20 65.07 o -3 4 1 1261.38 1209.13 90.05 o -2 4 1 1007.30 800.77 104.42 o 0 4 1 36930.18 37846.31 1666.93 o 2 4 1 969.22 907.38 72.87 o 3 4 1 1253.62 1238.92 96.22 o 4 4 1 135.79 83.50 58.15 o 5 4 1 576.80 721.93 104.21 o 6 4 1 275.98 388.94 104.85 o -6 5 1 240.66 391.16 123.13 o -5 5 1 655.15 671.70 94.40 o -4 5 1 235.49 183.46 56.80 o -3 5 1 491.82 541.21 67.72 o -2 5 1 372.11 253.77 44.65 o -1 5 1 2551.65 2882.35 149.00 o 1 5 1 2599.42 2941.57 153.77 o 2 5 1 356.62 280.29 50.18 o 3 5 1 471.61 514.52 66.19 o 4 5 1 247.99 267.65 66.81 o 5 5 1 641.09 635.61 98.49 o 6 5 1 237.24 321.63 100.30 o -6 6 1 248.02 202.59 112.40 o -5 6 1 527.75 470.73 89.19 o -4 6 1 125.18 69.39 54.44 o -3 6 1 29.26 88.68 48.66 o -2 6 1 570.31 607.10 78.41 o -1 6 1 24.67 42.39 31.16 o 0 6 1 21738.79 21755.24 975.37 o 1 6 1 19.74 101.76 40.69 o 2 6 1 566.21 630.12 93.47 o 3 6 1 27.89 130.53 53.87 o 4 6 1 118.07 209.26 71.10 o 5 6 1 527.55 533.78 91.69 o 6 6 1 250.11 290.24 101.45 o -6 7 1 187.24 144.75 93.32 o -5 7 1 339.49 439.91 87.42 o -4 7 1 44.93 104.26 63.97 o -3 7 1 10.05 95.85 53.13 o -2 7 1 613.29 740.95 74.37 o -1 7 1 5281.60 5962.16 291.45 o 0 7 1 2725.25 3813.01 196.09 o 1 7 1 5312.90 5770.49 286.78 o 2 7 1 622.36 786.67 77.20 o 3 7 1 11.24 40.73 53.73 o 4 7 1 39.49 100.31 62.74 o 5 7 1 328.39 337.62 80.69 o 6 7 1 185.98 257.74 116.87 o -6 8 1 106.30 150.56 114.78 o -5 8 1 250.30 288.27 85.78 o -4 8 1 112.61 68.97 59.40 o -3 8 1 309.39 298.47 77.71 o -2 8 1 291.19 322.81 73.19 o -1 8 1 243.26 203.83 52.72 o 0 8 1 8108.60 8215.82 392.16 o 1 8 1 251.07 117.84 46.05 o 2 8 1 293.07 309.74 62.05 o 3 8 1 312.44 309.92 74.05 o 4 8 1 103.42 101.84 68.05 o 5 8 1 244.54 314.84 88.75 o 6 8 1 104.28 155.33 110.61 o -6 9 1 105.34 119.55 111.50 o -5 9 1 135.86 46.81 68.76 o -4 9 1 61.35 62.33 66.77 o -3 9 1 398.83 363.82 82.91 o -2 9 1 732.77 589.67 108.60 o -1 9 1 683.65 619.31 72.67 o 0 9 1 2.62 -3.28 56.94 o 1 9 1 735.61 757.71 81.47 o 2 9 1 741.88 640.30 79.62 o 3 9 1 393.50 421.08 81.65 o 4 9 1 60.78 65.31 63.06 o 5 9 1 126.39 144.53 84.17 o 6 9 1 104.47 155.63 119.26 o -5 10 1 94.61 110.82 87.97 o -4 10 1 122.92 159.97 68.50 o -3 10 1 530.60 492.74 86.48 o -2 10 1 353.39 405.13 78.35 o -1 10 1 45.36 -13.72 70.58 o 0 10 1 101.11 61.21 57.47 o 1 10 1 50.85 23.53 49.86 o 2 10 1 352.43 379.80 81.42 o 3 10 1 540.38 467.35 87.67 o 4 10 1 119.50 203.07 80.42 o 5 10 1 90.26 98.46 97.64 o -5 11 1 33.43 -1.19 90.04 o -4 11 1 59.11 38.55 69.49 o -3 11 1 140.88 86.78 66.36 o -2 11 1 34.51 145.99 68.12 o -1 11 1 78.39 42.18 59.02 o 0 11 1 74.11 191.45 73.31 o 1 11 1 78.52 89.79 59.76 o 2 11 1 21.98 21.18 54.59 o 3 11 1 150.56 128.44 78.90 o 4 11 1 50.80 84.80 75.72 o 5 11 1 29.83 22.11 75.98 o -5 12 1 19.45 -39.65 98.98 o -4 12 1 34.73 -73.56 104.27 o -3 12 1 69.97 77.72 101.96 o -2 12 1 53.49 171.49 74.85 o -1 12 1 14.76 64.31 69.13 o 0 12 1 36.58 96.16 65.50 o 1 12 1 15.12 -10.92 55.27 o 2 12 1 57.61 135.27 70.76 o 3 12 1 64.82 177.85 87.75 o 4 12 1 36.37 103.65 82.64 o 5 12 1 19.23 -24.84 80.36 o -4 13 1 36.81 -48.95 99.36 o -3 13 1 99.14 112.62 74.73 o -2 13 1 267.79 344.57 83.64 o -1 13 1 170.76 200.94 78.81 o 0 13 1 7.71 58.98 95.41 o 1 13 1 174.19 233.10 86.50 o 2 13 1 270.79 288.04 89.99 o 3 13 1 94.23 149.17 76.35 o 4 13 1 40.43 101.69 85.17 o -4 14 1 23.92 128.86 103.69 o -3 14 1 240.40 405.93 123.50 o -2 14 1 131.65 118.71 81.07 o -1 14 1 169.71 273.64 83.79 o 0 14 1 114.38 207.40 80.06 o 1 14 1 171.76 193.77 81.64 o 2 14 1 133.70 100.49 76.79 o 3 14 1 243.03 284.95 103.31 o 4 14 1 21.72 60.67 89.80 o -4 15 1 88.85 89.44 140.72 o -3 15 1 49.50 83.02 77.05 o -2 15 1 146.56 164.63 85.11 o -1 15 1 54.96 -4.28 73.21 o 0 15 1 40.03 81.93 70.77 o 1 15 1 56.57 144.37 80.16 o 2 15 1 142.56 296.09 95.16 o 3 15 1 48.80 214.26 130.21 o 4 15 1 88.05 133.57 140.72 o -3 16 1 86.55 193.34 95.36 o -2 16 1 44.74 79.84 155.78 o -1 16 1 53.08 92.01 84.37 o 0 16 1 193.68 231.41 89.77 o 1 16 1 52.32 91.47 96.67 o 2 16 1 46.29 139.59 85.86 o 3 16 1 86.64 178.50 152.35 o -2 17 1 91.54 133.42 98.78 o -1 17 1 72.73 95.25 89.35 o 0 17 1 89.47 217.87 92.71 o 1 17 1 72.39 54.78 128.50 o 2 17 1 91.28 172.06 96.01 o 0 18 1 54.49 165.08 104.80 o 1 0 2 21888.08 21454.19 945.09 o 2 0 2 879.87 785.12 59.76 o 3 0 2 4.58 18.36 50.68 o 4 0 2 128.42 0.98 55.30 o 5 0 2 2844.52 3255.33 208.64 o 6 0 2 234.28 227.33 153.84 o 7 0 2 74.44 88.85 147.88 o -5 1 2 484.77 364.03 97.79 o -4 1 2 654.73 600.84 66.93 o -3 1 2 685.80 721.31 55.94 o -2 1 2 7584.46 8607.73 320.51 o -1 1 2 1302.84 1544.93 63.48 o 0 1 2 14298.49 14432.12 571.28 o 1 1 2 1314.97 1610.26 122.54 o 2 1 2 7614.32 7795.50 514.00 o 3 1 2 678.36 829.13 117.17 o 4 1 2 646.47 598.37 132.67 o 5 1 2 483.53 404.88 106.44 o 6 1 2 1126.74 1134.21 155.14 o 7 1 2 9.77 -147.13 98.09 o -5 2 2 2233.96 2042.94 144.94 o -4 2 2 491.73 501.48 69.84 o -3 2 2 1221.65 1100.60 77.87 o -2 2 2 2552.74 2893.52 143.85 o -1 2 2 985.18 985.86 55.83 o 1 2 2 1122.00 1084.12 66.21 o 2 2 2 2556.59 3005.14 157.92 o 3 2 2 1242.97 1198.61 144.75 o 4 2 2 489.55 532.83 83.00 o 5 2 2 2205.03 2460.02 180.80 o 6 2 2 50.93 -9.43 77.27 o 7 2 2 64.95 -162.79 108.52 o -5 3 2 266.49 240.03 70.56 o -4 3 2 302.02 254.78 57.36 o -3 3 2 2989.03 3093.32 182.61 o -2 3 2 3636.35 3502.49 285.77 o -1 3 2 2668.18 3484.67 404.43 o 1 3 2 2806.67 3349.93 124.41 o 2 3 2 3639.81 3340.33 173.74 o 3 3 2 2980.93 3032.12 173.19 o 4 3 2 281.64 278.15 70.18 o 5 3 2 260.68 134.21 74.72 o 6 3 2 482.90 459.30 110.31 o 7 3 2 11.97 -72.60 114.49 o -5 4 2 649.91 546.71 90.72 o -4 4 2 569.43 707.28 81.99 o -3 4 2 184.16 160.35 43.52 o -2 4 2 1429.78 1209.64 79.54 o -1 4 2 563.02 579.60 47.92 o 1 4 2 559.58 529.32 34.64 o 2 4 2 1365.29 1207.63 84.26 o 3 4 2 171.46 167.36 55.84 o 4 4 2 568.22 634.00 96.82 o 5 4 2 635.77 705.94 143.56 o 6 4 2 13.78 109.00 82.52 o -5 5 2 358.44 344.84 73.35 o -4 5 2 111.00 145.68 63.80 o -3 5 2 2704.97 2501.24 143.76 o -2 5 2 365.89 326.58 46.33 o -1 5 2 2722.22 2409.32 277.05 o 1 5 2 2860.74 2571.42 140.02 o 2 5 2 379.32 327.59 30.65 o 3 5 2 2741.22 2527.11 152.41 o 4 5 2 96.93 97.47 65.41 o 5 5 2 340.39 261.42 83.23 o 6 5 2 80.40 131.88 94.34 o -5 6 2 25.57 74.57 62.48 o -4 6 2 671.79 660.16 82.18 o -3 6 2 355.74 297.10 58.96 o -2 6 2 2716.41 2794.27 152.72 o -1 6 2 902.63 930.99 70.69 o 0 6 2 10801.21 8619.28 402.80 o 1 6 2 929.15 931.06 73.16 o 2 6 2 2821.11 2862.59 162.22 o 3 6 2 370.92 333.48 64.30 o 4 6 2 663.10 672.52 88.74 o 5 6 2 23.26 22.77 62.50 o 6 6 2 84.24 80.12 91.42 o -5 7 2 604.01 527.11 118.66 o -4 7 2 13.66 22.47 53.77 o -3 7 2 2869.77 2729.86 162.26 o -2 7 2 301.20 250.98 52.85 o -1 7 2 3192.40 3708.48 193.58 o 0 7 2 256.62 205.99 45.94 o 1 7 2 3305.72 3864.64 203.73 o 2 7 2 293.62 315.14 60.94 o 3 7 2 2885.82 2940.34 178.20 o 4 7 2 14.50 8.02 60.17 o 5 7 2 583.22 611.89 104.89 o 6 7 2 0.41 -0.57 81.90 o -5 8 2 15.21 9.39 73.34 o -4 8 2 766.57 775.84 93.48 o -3 8 2 29.81 45.51 55.10 o -2 8 2 2306.30 2140.30 156.52 o -1 8 2 120.61 121.21 46.36 o 0 8 2 2310.45 3079.59 172.79 o 1 8 2 135.05 151.16 52.69 o 2 8 2 2329.68 2159.70 136.70 o 3 8 2 32.94 63.75 65.68 o 4 8 2 756.91 769.68 129.99 o 5 8 2 14.69 75.31 69.66 o 6 8 2 81.29 86.30 89.82 o -5 9 2 207.99 85.27 98.39 o -4 9 2 4.38 66.33 62.69 o -3 9 2 1466.08 1721.25 137.62 o -2 9 2 530.33 513.02 78.92 o -1 9 2 1280.56 1086.15 95.09 o 0 9 2 79.01 4.41 38.61 o 1 9 2 1300.12 997.52 93.27 o 2 9 2 524.67 489.17 80.84 o 3 9 2 1493.34 1485.81 129.01 o 4 9 2 5.34 -45.64 56.77 o 5 9 2 197.32 185.77 85.74 o 6 9 2 41.59 66.64 86.16 o -5 10 2 135.22 221.52 101.96 o -4 10 2 151.80 77.86 66.04 o -3 10 2 123.80 114.31 69.95 o -2 10 2 555.13 591.65 89.90 o -1 10 2 213.78 187.43 58.52 o 0 10 2 1100.66 829.13 91.05 o 1 10 2 243.86 260.08 71.85 o 2 10 2 570.88 594.99 84.06 o 3 10 2 118.64 135.27 72.92 o 4 10 2 144.43 167.40 75.49 o 5 10 2 137.08 27.73 71.38 o -5 11 2 87.99 72.90 100.77 o -4 11 2 129.34 133.42 73.63 o -3 11 2 69.32 153.43 106.21 o -2 11 2 310.16 243.76 78.63 o -1 11 2 144.86 151.63 125.37 o 0 11 2 633.60 720.49 97.53 o 1 11 2 156.19 294.09 82.95 o 2 11 2 309.66 335.92 82.00 o 3 11 2 64.20 139.50 79.87 o 4 11 2 126.87 187.76 79.93 o 5 11 2 83.43 92.10 90.68 o -5 12 2 120.04 274.89 128.80 o -4 12 2 11.72 60.75 73.71 o -3 12 2 91.41 147.00 74.83 o -2 12 2 2.69 34.11 67.37 o -1 12 2 156.77 170.09 70.74 o 0 12 2 280.90 382.73 98.01 o 1 12 2 146.31 160.61 68.80 o 2 12 2 2.51 -10.06 59.74 o 3 12 2 93.43 137.68 80.32 o 4 12 2 9.80 -29.73 75.00 o 5 12 2 120.48 111.06 90.51 o -4 13 2 19.31 103.70 93.46 o -3 13 2 40.49 98.33 70.20 o -2 13 2 67.47 137.43 78.51 o -1 13 2 9.33 51.70 71.56 o 0 13 2 209.13 267.58 71.64 o 1 13 2 11.19 70.40 70.55 o 2 13 2 64.63 -1.36 56.45 o 3 13 2 40.44 106.91 82.24 o 4 13 2 19.47 74.93 85.80 o -4 14 2 12.12 67.13 97.85 o -3 14 2 25.76 -50.02 82.59 o -2 14 2 47.58 72.40 72.27 o -1 14 2 121.24 216.82 76.21 o 0 14 2 10.19 -22.38 64.61 o 1 14 2 135.03 171.20 77.61 o 2 14 2 49.86 58.55 76.77 o 3 14 2 26.57 176.58 108.39 o 4 14 2 12.00 46.47 86.84 o -3 15 2 68.94 229.88 95.88 o -2 15 2 49.79 29.08 83.38 o -1 15 2 52.72 76.14 72.71 o 0 15 2 209.03 226.12 83.15 o 1 15 2 55.24 49.81 83.35 o 2 15 2 52.24 116.25 76.45 o 3 15 2 70.05 107.19 89.53 o -3 16 2 9.51 97.05 91.97 o -2 16 2 65.38 101.51 89.52 o -1 16 2 148.49 115.98 85.98 o 0 16 2 4.15 -46.74 72.08 o 1 16 2 149.11 266.57 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