data_2019579 _cell_angle_alpha 90.000 _cell_angle_beta 90.977 _cell_angle_gamma 90.000 _cell_length_a 13.1298 _cell_length_b 4.6502 _cell_length_c 16.9573 _exptl_crystal_F_000 606.00 _reflns_d_resolution_high 0.8148 _cod_data_source_file fm3019Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pz_cna11 in P 1 21/c 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.72 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 622.38 686.39 8.27 o 4 0 0 3568.07 3911.58 47.57 o 6 0 0 976.13 916.39 20.03 o 8 0 0 14047.03 13647.38 146.19 o 10 0 0 4006.97 3967.57 142.01 o 12 0 0 128.25 128.98 9.16 o 14 0 0 43.21 32.10 4.38 o 1 1 0 4374.12 4583.61 63.49 o 2 1 0 20708.32 19783.36 320.15 o 3 1 0 7417.17 7306.82 94.03 o 4 1 0 69.58 79.08 3.86 o 5 1 0 12976.35 12629.19 340.29 o 6 1 0 12739.51 12900.50 221.29 o 7 1 0 942.51 887.07 16.17 o 8 1 0 940.96 893.71 21.52 o 9 1 0 710.76 705.70 24.00 o 10 1 0 3068.89 2924.20 52.51 o 11 1 0 861.17 870.93 14.00 o 12 1 0 36.53 37.81 4.15 o 13 1 0 552.35 579.50 13.97 o 14 1 0 843.68 850.26 16.56 o 15 1 0 135.27 132.80 5.82 o 0 2 0 244.26 275.44 10.97 o 1 2 0 483.77 508.74 12.21 o 2 2 0 227.46 202.66 7.94 o 3 2 0 2894.80 2900.85 34.45 o 4 2 0 14323.82 14283.13 61.04 o 5 2 0 236.44 223.97 7.44 o 6 2 0 2726.86 2702.02 34.66 o 7 2 0 658.11 674.71 16.78 o 8 2 0 34.15 32.47 4.50 o 9 2 0 986.29 993.56 17.26 o 10 2 0 474.21 481.73 10.21 o 11 2 0 335.64 349.34 10.46 o 12 2 0 435.20 439.63 10.98 o 13 2 0 149.99 146.24 6.49 o 14 2 0 356.41 345.43 8.09 o 15 2 0 17.73 17.40 6.78 o 1 3 0 3700.51 3690.30 124.13 o 2 3 0 66.17 68.42 7.15 o 3 3 0 96.81 101.28 6.87 o 4 3 0 74.98 80.00 5.96 o 5 3 0 91.61 83.47 5.94 o 6 3 0 105.20 94.25 6.82 o 7 3 0 1164.64 1164.45 16.32 o 8 3 0 130.97 137.08 6.00 o 9 3 0 674.66 688.91 21.40 o 10 3 0 117.70 127.24 8.90 o 11 3 0 137.09 139.20 10.28 o 12 3 0 93.15 91.11 5.73 o 13 3 0 0.17 -0.25 2.98 o 0 4 0 0.05 -1.18 5.82 o 1 4 0 548.40 519.58 10.39 o 2 4 0 213.74 208.22 7.06 o 3 4 0 95.57 86.88 4.68 o 4 4 0 379.45 344.64 11.75 o 5 4 0 80.34 88.83 7.54 o 6 4 0 187.19 187.00 10.11 o 7 4 0 334.09 361.41 11.99 o 8 4 0 92.89 59.36 8.36 o 9 4 0 29.37 21.44 5.24 o 10 4 0 78.60 85.96 5.70 o 11 4 0 99.19 90.80 5.10 o 1 5 0 17.33 15.56 4.75 o 2 5 0 364.81 336.48 16.60 o 3 5 0 329.79 344.96 17.61 o 4 5 0 4.31 2.60 3.10 o 5 5 0 60.50 67.09 5.86 o 6 5 0 158.51 136.43 10.47 o 7 5 0 36.93 31.74 4.17 o -15 0 1 907.55 892.36 17.31 o -13 0 1 119.54 117.57 7.90 o -11 0 1 150.33 138.97 8.05 o -9 0 1 1343.23 1424.79 41.20 o -7 0 1 2676.24 2303.37 35.23 o -5 0 1 1560.73 1606.69 65.87 o -3 0 1 13076.28 14265.06 502.42 o -1 0 1 287.52 273.88 6.73 o 1 0 1 23801.12 19576.61 278.33 o 3 0 1 518.97 538.01 49.13 o 5 0 1 6187.64 6788.74 120.05 o 7 0 1 3545.59 3685.07 39.28 o 9 0 1 1445.05 1382.15 33.60 o 11 0 1 156.46 156.40 8.10 o 13 0 1 20.41 20.84 4.42 o 15 0 1 102.00 110.11 7.42 o -15 1 1 2.39 1.45 1.78 o -14 1 1 151.49 163.61 7.13 o -13 1 1 398.93 373.29 10.79 o -12 1 1 493.08 515.54 12.32 o -11 1 1 777.63 798.75 13.10 o -10 1 1 708.70 674.83 23.69 o -9 1 1 3349.83 3362.21 61.92 o -8 1 1 46.83 23.20 5.56 o -7 1 1 572.54 553.49 18.13 o -6 1 1 15.43 7.45 2.10 o -5 1 1 3936.62 3842.38 81.31 o -4 1 1 1680.04 1615.31 36.60 o -3 1 1 215.10 230.51 6.00 o -2 1 1 2465.66 2501.76 31.41 o -1 1 1 3545.82 3566.71 27.28 o 0 1 1 1.42 5.62 1.47 o 1 1 1 2244.80 2702.33 49.58 o 2 1 1 2833.73 3403.89 24.71 o 3 1 1 918.73 952.90 17.21 o 4 1 1 1726.21 1794.89 19.14 o 5 1 1 716.31 694.36 14.32 o 6 1 1 92.26 49.13 3.68 o 7 1 1 3343.54 3260.90 130.55 o 8 1 1 801.82 818.11 20.72 o 9 1 1 289.52 265.98 11.17 o 10 1 1 855.14 858.02 23.10 o 11 1 1 1584.31 1563.90 19.93 o 12 1 1 23.29 15.28 3.63 o 13 1 1 117.48 122.98 7.36 o 14 1 1 122.30 132.58 6.94 o 15 1 1 4.43 2.99 2.55 o -15 2 1 0.86 7.33 5.35 o -14 2 1 282.07 271.78 8.12 o -13 2 1 152.35 168.47 6.87 o -12 2 1 271.31 265.06 8.70 o -11 2 1 165.54 168.76 7.16 o -10 2 1 45.83 49.12 3.86 o -9 2 1 514.62 493.44 10.75 o -8 2 1 15.14 5.46 5.84 o -7 2 1 54.29 53.93 4.76 o -6 2 1 2616.68 2602.18 43.81 o -5 2 1 1217.18 1233.73 15.16 o -4 2 1 1695.79 1649.93 22.52 o -3 2 1 5529.38 5440.18 71.13 o -2 2 1 998.67 1054.90 16.20 o -1 2 1 401.35 368.32 9.21 o 0 2 1 3351.44 3535.38 100.93 o 1 2 1 1132.65 1261.97 25.85 o 2 2 1 735.35 765.19 12.13 o 3 2 1 2.82 2.29 3.44 o 4 2 1 4334.63 4424.46 44.07 o 5 2 1 3698.14 3843.06 33.92 o 6 2 1 63.03 68.03 5.25 o 7 2 1 927.20 911.03 17.39 o 8 2 1 1101.51 1150.56 20.54 o 9 2 1 42.72 46.42 4.19 o 10 2 1 42.19 41.67 3.71 o 11 2 1 48.46 42.31 4.14 o 12 2 1 400.23 380.69 10.20 o 13 2 1 168.12 185.18 7.01 o 14 2 1 23.23 24.34 3.41 o 15 2 1 44.31 48.11 8.82 o -13 3 1 43.15 41.42 3.76 o -12 3 1 29.17 20.45 3.97 o -11 3 1 81.98 80.38 6.89 o -10 3 1 13.70 19.36 8.06 o -9 3 1 40.91 41.94 4.58 o -8 3 1 568.88 542.34 10.31 o -7 3 1 442.36 444.84 10.39 o -6 3 1 2086.32 1979.43 31.87 o -5 3 1 40.36 31.62 6.77 o -4 3 1 7.62 15.04 3.97 o -3 3 1 715.07 718.19 30.34 o -2 3 1 132.73 110.52 9.43 o -1 3 1 192.81 210.73 11.93 o 0 3 1 943.03 887.10 30.73 o 1 3 1 41.02 35.85 5.04 o 2 3 1 8176.40 8339.51 118.27 o 3 3 1 318.30 317.41 11.22 o 4 3 1 100.55 81.10 5.55 o 5 3 1 46.83 44.94 4.90 o 6 3 1 349.03 330.19 11.85 o 7 3 1 20.11 27.82 2.96 o 8 3 1 273.12 272.53 8.41 o 9 3 1 0.12 -3.61 3.61 o 10 3 1 1197.01 1238.90 24.70 o 11 3 1 37.83 34.55 4.62 o 12 3 1 209.48 211.68 8.06 o 13 3 1 7.80 6.05 2.47 o -11 4 1 103.62 89.81 5.56 o -10 4 1 210.78 203.47 8.14 o -9 4 1 73.40 68.02 7.27 o -8 4 1 181.16 196.12 12.48 o -7 4 1 4.05 -3.58 3.58 o -6 4 1 9.81 10.59 3.59 o -5 4 1 128.89 122.65 7.46 o -4 4 1 539.05 532.09 12.83 o -3 4 1 741.94 685.61 12.96 o -2 4 1 212.72 204.62 7.32 o -1 4 1 241.47 226.62 7.81 o 0 4 1 688.72 657.45 14.23 o 1 4 1 613.00 625.86 13.11 o 2 4 1 14.37 10.37 3.08 o 3 4 1 155.45 145.76 6.75 o 4 4 1 605.52 607.60 18.25 o 5 4 1 357.17 334.59 13.41 o 6 4 1 22.81 15.81 4.35 o 7 4 1 314.74 302.07 11.32 o 8 4 1 925.43 889.50 24.45 o 9 4 1 17.35 17.89 4.15 o 10 4 1 25.59 28.43 4.38 o 11 4 1 110.38 106.57 5.17 o -7 5 1 10.33 4.44 2.98 o -6 5 1 7.39 5.91 3.56 o -5 5 1 66.99 48.77 6.21 o -4 5 1 146.41 153.05 9.28 o -3 5 1 1.02 1.51 4.40 o -2 5 1 786.51 840.14 27.65 o -1 5 1 95.83 92.02 7.78 o 0 5 1 0.58 2.25 3.56 o 1 5 1 42.85 32.78 6.10 o 2 5 1 9.10 8.90 5.10 o 3 5 1 257.12 226.73 17.51 o 4 5 1 36.93 41.15 5.38 o 5 5 1 0.32 -3.22 3.22 o 6 5 1 506.78 483.48 24.59 o 7 5 1 0.21 5.45 3.62 o -14 0 2 149.63 173.56 9.59 o -12 0 2 528.39 512.90 16.98 o -10 0 2 845.36 803.25 33.23 o -8 0 2 4.43 4.81 4.19 o -6 0 2 1836.14 1492.79 26.82 o -4 0 2 4273.08 4182.79 44.39 o -2 0 2 180.53 189.27 5.41 o 0 0 2 1594.97 1873.35 27.67 o 2 0 2 3711.03 4038.25 34.95 o 4 0 2 23191.44 21865.76 257.15 o 6 0 2 2293.29 2427.75 40.96 o 8 0 2 7.70 8.06 4.96 o 10 0 2 250.33 226.59 14.96 o 12 0 2 3895.44 3856.99 51.67 o 14 0 2 1189.96 1223.86 26.51 o -15 1 2 10.03 13.68 2.84 o -14 1 2 0.32 7.15 4.31 o -13 1 2 64.15 48.43 4.98 o -12 1 2 848.06 862.08 16.56 o -11 1 2 267.45 256.43 7.52 o -10 1 2 107.38 95.02 9.04 o -9 1 2 819.74 756.30 25.09 o -8 1 2 1270.34 1259.28 40.19 o -7 1 2 522.10 517.55 18.09 o -6 1 2 126.85 103.86 5.16 o -5 1 2 329.48 367.00 7.57 o -4 1 2 3755.86 3503.86 23.43 o -3 1 2 1123.25 1173.10 25.33 o -2 1 2 8409.29 8983.98 139.27 o -1 1 2 19599.61 20307.51 270.56 o 0 1 2 3746.70 4687.18 168.62 o 1 1 2 62.28 63.61 2.88 o 2 1 2 4708.90 4902.98 34.82 o 3 1 2 1840.18 1903.59 25.80 o 4 1 2 231.63 208.98 8.45 o 5 1 2 962.95 895.56 17.52 o 6 1 2 1892.62 1656.37 27.50 o 7 1 2 4736.14 4288.32 164.75 o 8 1 2 116.04 137.45 8.37 o 9 1 2 4193.14 4216.76 47.15 o 10 1 2 296.15 306.65 12.17 o 11 1 2 12.49 4.93 2.39 o 12 1 2 0.39 -0.06 3.14 o 13 1 2 389.99 386.72 12.06 o 14 1 2 214.85 224.09 9.40 o 15 1 2 374.32 375.34 11.35 o -14 2 2 5.36 1.95 3.90 o -13 2 2 3.94 8.30 3.07 o -12 2 2 4.05 4.82 2.63 o -11 2 2 369.58 375.59 10.21 o -10 2 2 412.09 402.50 9.51 o -9 2 2 1015.60 996.62 14.97 o -8 2 2 1892.05 1787.96 27.91 o -7 2 2 2709.16 2656.32 29.45 o -6 2 2 28.66 37.77 3.50 o -5 2 2 267.98 256.12 9.12 o -4 2 2 120.50 118.51 5.26 o -3 2 2 2220.27 2435.22 31.66 o -2 2 2 6829.44 7210.06 80.49 o -1 2 2 1197.76 1324.04 21.67 o 0 2 2 2600.68 2625.51 66.04 o 1 2 2 6488.72 7206.78 181.10 o 2 2 2 0.32 2.19 1.95 o 3 2 2 2952.62 3238.48 27.26 o 4 2 2 59.82 60.23 3.71 o 5 2 2 1716.10 1885.68 25.39 o 6 2 2 1017.00 956.27 17.82 o 7 2 2 30.83 29.09 4.52 o 8 2 2 3308.72 3384.53 83.62 o 9 2 2 1541.53 1492.79 29.37 o 10 2 2 878.11 892.47 16.67 o 11 2 2 325.74 327.84 9.17 o 12 2 2 13.72 9.06 3.02 o 13 2 2 193.53 188.30 7.64 o 14 2 2 86.36 79.25 4.68 o -13 3 2 449.28 484.00 13.73 o -12 3 2 19.87 23.29 4.85 o -11 3 2 43.25 46.01 4.58 o -10 3 2 31.53 26.42 4.76 o -9 3 2 157.24 155.68 7.22 o -8 3 2 645.22 622.74 12.32 o -7 3 2 953.09 898.52 14.60 o -6 3 2 333.49 289.79 11.55 o -5 3 2 4630.18 4451.50 99.28 o -4 3 2 2.13 12.73 4.43 o -3 3 2 44.98 32.04 7.87 o -2 3 2 136.81 160.26 11.42 o -1 3 2 315.18 326.22 12.33 o 0 3 2 751.71 818.30 16.98 o 1 3 2 226.97 209.91 8.75 o 2 3 2 562.04 625.33 16.80 o 3 3 2 5817.36 5975.95 122.11 o 4 3 2 188.39 201.42 8.11 o 5 3 2 944.76 1000.29 19.20 o 6 3 2 7.45 9.92 4.96 o 7 3 2 389.51 381.00 9.41 o 8 3 2 305.01 270.78 9.74 o 9 3 2 8.71 5.75 2.66 o 10 3 2 79.31 76.65 6.01 o 11 3 2 605.05 583.71 15.15 o 12 3 2 60.95 63.60 5.46 o 13 3 2 366.54 362.04 9.72 o -11 4 2 159.40 145.33 6.76 o -10 4 2 110.36 111.78 6.19 o -9 4 2 74.00 68.69 6.27 o -8 4 2 75.55 75.24 7.86 o -7 4 2 146.73 154.53 8.02 o -6 4 2 224.30 250.06 9.61 o -5 4 2 102.06 104.76 6.45 o -4 4 2 152.20 155.01 7.50 o -3 4 2 1021.69 1044.16 18.86 o -2 4 2 124.68 107.01 5.16 o -1 4 2 40.77 32.38 3.97 o 0 4 2 276.72 250.11 9.29 o 1 4 2 624.21 627.20 13.70 o 2 4 2 774.26 791.72 15.38 o 3 4 2 8.82 2.96 2.55 o 4 4 2 54.37 60.48 6.19 o 5 4 2 858.81 870.60 26.61 o 6 4 2 56.15 57.83 5.62 o 7 4 2 45.36 41.50 5.75 o 8 4 2 1.79 -3.20 4.31 o 9 4 2 117.54 132.25 7.90 o 10 4 2 195.28 188.08 8.34 o 11 4 2 13.21 14.65 2.70 o -7 5 2 27.56 16.78 3.87 o -6 5 2 0.35 -1.59 3.44 o -5 5 2 1.29 -0.27 2.67 o -4 5 2 0.33 2.19 4.68 o -3 5 2 174.29 186.54 9.10 o -2 5 2 0.23 1.21 4.05 o -1 5 2 495.10 516.04 18.48 o 0 5 2 13.28 10.50 4.69 o 1 5 2 0.53 9.51 4.64 o 2 5 2 4.10 -0.36 4.15 o 3 5 2 1.51 -5.13 5.13 o 4 5 2 3.98 0.25 3.03 o 5 5 2 62.90 65.20 7.46 o 6 5 2 14.98 9.22 3.16 o 7 5 2 122.68 103.50 15.30 o -15 0 3 95.22 96.58 10.34 o -13 0 3 1719.45 1881.57 35.72 o -11 0 3 5078.23 5039.63 89.56 o -9 0 3 610.02 632.29 28.13 o -7 0 3 93.09 97.54 8.45 o -5 0 3 13262.68 13081.79 91.02 o -3 0 3 34521.33 32567.57 244.90 o -1 0 3 1793.36 1887.25 16.80 o 1 0 3 637.51 673.04 42.84 o 3 0 3 7561.39 7613.36 110.37 o 5 0 3 21956.22 21276.60 146.58 o 7 0 3 1017.14 1016.14 37.66 o 9 0 3 3457.52 3510.29 67.25 o 11 0 3 18.29 19.47 3.87 o 13 0 3 1419.75 1514.79 31.63 o 15 0 3 46.70 43.56 5.97 o -15 1 3 57.37 60.62 5.09 o -14 1 3 510.10 494.20 15.18 o -13 1 3 8.31 7.54 5.10 o -12 1 3 27.71 22.11 3.97 o -11 1 3 410.87 430.20 10.20 o -10 1 3 1149.03 1142.36 22.54 o -9 1 3 517.69 479.80 17.65 o -8 1 3 5652.92 5652.05 149.12 o -7 1 3 2498.16 2595.98 40.69 o -6 1 3 3835.09 3640.55 39.34 o -5 1 3 5749.95 5347.28 78.94 o -4 1 3 759.66 696.95 11.59 o -3 1 3 1040.44 1046.68 40.47 o -2 1 3 28.63 21.46 2.28 o -1 1 3 15827.39 16362.55 177.32 o 0 1 3 27871.84 28880.05 325.31 o 1 1 3 4708.17 5204.67 80.31 o 2 1 3 3663.23 3661.65 65.65 o 3 1 3 15423.90 15543.20 285.08 o 4 1 3 228.93 229.73 8.45 o 5 1 3 256.41 249.94 7.96 o 6 1 3 131.45 110.00 6.47 o 7 1 3 1727.63 1613.73 62.09 o 8 1 3 1700.74 1598.91 36.72 o 9 1 3 317.67 311.02 14.50 o 10 1 3 837.59 873.94 15.00 o 11 1 3 875.94 917.97 16.25 o 12 1 3 64.25 66.74 5.26 o 13 1 3 80.08 77.39 7.56 o 14 1 3 32.07 26.49 4.83 o 15 1 3 169.55 173.72 7.77 o -14 2 3 287.10 285.47 8.82 o -13 2 3 39.11 36.07 4.82 o -12 2 3 45.38 36.30 4.45 o -11 2 3 2.13 4.87 3.05 o -10 2 3 1489.53 1510.24 21.73 o -9 2 3 1436.76 1420.36 19.32 o -8 2 3 56.50 44.49 5.90 o -7 2 3 3418.03 3355.85 34.50 o -6 2 3 2155.76 2161.40 30.11 o -5 2 3 193.24 178.79 6.56 o -4 2 3 62.51 59.20 4.60 o -3 2 3 216.55 226.85 6.73 o -2 2 3 7729.73 8421.27 103.26 o -1 2 3 4390.26 4533.90 95.55 o 0 2 3 4530.87 4899.09 58.77 o 1 2 3 6017.78 6574.32 259.37 o 2 2 3 1601.69 1835.62 45.60 o 3 2 3 28.31 47.96 3.56 o 4 2 3 480.19 509.60 10.95 o 5 2 3 115.81 124.88 6.32 o 6 2 3 3890.25 4244.38 86.93 o 7 2 3 1560.03 1615.32 25.67 o 8 2 3 1060.84 980.87 40.71 o 9 2 3 2077.24 2136.92 24.27 o 10 2 3 6.53 11.86 3.11 o 11 2 3 514.19 535.66 12.84 o 12 2 3 55.70 50.91 4.25 o 13 2 3 74.62 74.51 5.31 o 14 2 3 52.21 43.85 4.19 o -13 3 3 2.53 4.17 3.41 o -12 3 3 547.35 580.51 14.14 o -11 3 3 129.94 119.33 7.24 o -10 3 3 648.62 627.43 16.13 o -9 3 3 4.04 7.89 3.77 o -8 3 3 1275.15 1256.10 26.27 o -7 3 3 89.28 83.09 4.80 o -6 3 3 75.44 73.08 4.71 o -5 3 3 1.55 0.18 4.83 o -4 3 3 4671.28 4542.97 54.78 o -3 3 3 554.27 535.25 19.44 o -2 3 3 1029.86 1041.80 32.35 o -1 3 3 831.13 833.56 25.90 o 0 3 3 537.43 600.50 24.98 o 1 3 3 94.13 87.29 6.90 o 2 3 3 0.69 6.45 3.70 o 3 3 3 31.61 40.10 4.71 o 4 3 3 3236.85 3471.50 79.36 o 5 3 3 423.93 438.80 15.82 o 6 3 3 2088.73 2107.12 54.70 o 7 3 3 150.49 158.79 6.86 o 8 3 3 19.77 17.95 3.44 o 9 3 3 0.29 -3.07 3.07 o 10 3 3 17.18 14.70 4.07 o 11 3 3 35.08 23.66 4.69 o 12 3 3 266.08 273.29 9.49 o 13 3 3 91.05 79.98 5.14 o -11 4 3 17.75 16.92 3.27 o -10 4 3 107.09 118.92 6.99 o -9 4 3 23.75 25.39 4.34 o -8 4 3 0.25 3.19 3.48 o -7 4 3 124.25 124.22 8.62 o -6 4 3 583.31 604.59 14.04 o -5 4 3 141.65 155.01 7.57 o -4 4 3 225.77 215.26 8.67 o -3 4 3 9.77 4.73 4.31 o -2 4 3 856.98 880.74 19.59 o -1 4 3 23.79 22.47 3.22 o 0 4 3 67.70 63.63 5.38 o 1 4 3 807.68 789.29 21.73 o 2 4 3 941.10 1073.42 30.04 o 3 4 3 502.29 504.65 29.97 o 4 4 3 284.70 303.54 12.82 o 5 4 3 20.43 19.68 4.94 o 6 4 3 120.88 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