data_2240946 _cell_angle_alpha 90.000 _cell_angle_beta 95.065 _cell_angle_gamma 90.000 _cell_length_a 21.6760 _cell_length_b 7.6446 _cell_length_c 20.5444 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.8167 _cod_data_source_file su5162Isup2.hkl _cod_data_source_block I _shelx_title ' py36 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 381.69 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 12475.70 10476.07 399.89 o 3 0 0 164.97 146.90 75.71 o 4 0 0 21677.28 19485.12 771.00 o 5 0 0 684.52 699.59 176.20 o 6 0 0 736.16 731.51 86.60 o 7 0 0 522.45 475.03 66.50 o 8 0 0 1184.95 1169.27 103.91 o 9 0 0 232.03 230.05 69.26 o 10 0 0 14724.59 14082.66 555.58 o 11 0 0 219.96 198.72 80.23 o 12 0 0 825.28 681.37 140.61 o 13 0 0 1021.16 970.49 168.49 o 14 0 0 368.39 409.53 69.09 o 15 0 0 173.93 204.93 52.59 o 16 0 0 186.89 202.64 59.64 o 17 0 0 38.70 27.53 33.60 o 18 0 0 1454.83 1416.73 195.36 o 19 0 0 2713.60 3076.65 371.12 o 20 0 0 0.70 -11.52 64.16 o 21 0 0 13.04 -27.96 63.48 o 22 0 0 616.38 804.51 192.47 o 23 0 0 700.71 591.39 365.81 o 24 0 0 88.26 53.92 53.11 o 25 0 0 18.54 8.87 62.30 o 26 0 0 11.87 17.15 103.89 o 1 1 0 1212.11 1102.71 66.88 o 2 1 0 19.25 22.58 16.67 o 3 1 0 67977.91 65037.48 696.56 o 4 1 0 2618.90 2286.38 85.23 o 5 1 0 3343.14 3146.85 125.91 o 6 1 0 950.36 840.69 73.71 o 7 1 0 120.74 97.43 28.12 o 8 1 0 135.87 102.65 40.69 o 9 1 0 181.81 229.27 48.93 o 10 1 0 42.43 106.92 59.81 o 11 1 0 175.03 104.58 48.71 o 12 1 0 433.75 333.40 80.42 o 13 1 0 4436.23 4714.49 274.70 o 14 1 0 2.00 -4.24 31.09 o 15 1 0 560.02 631.94 66.34 o 16 1 0 106.00 155.97 51.54 o 17 1 0 460.25 488.94 60.81 o 18 1 0 66.64 34.33 46.79 o 19 1 0 19.44 133.29 51.68 o 20 1 0 726.42 864.38 145.04 o 21 1 0 62.91 9.11 34.18 o 22 1 0 199.65 144.51 52.64 o 23 1 0 4.38 30.85 24.09 o 24 1 0 148.23 155.22 68.89 o 25 1 0 6.04 22.76 24.29 o 26 1 0 59.66 -27.34 33.08 o 0 2 0 11814.24 10186.05 614.84 o 1 2 0 295.05 260.83 43.55 o 2 2 0 1181.97 1222.18 107.13 o 3 2 0 2690.33 2493.81 141.83 o 4 2 0 2218.16 2410.14 114.81 o 5 2 0 498.19 547.98 58.17 o 6 2 0 26839.79 27861.07 380.96 o 7 2 0 323.71 286.58 46.84 o 8 2 0 1421.11 1470.26 130.78 o 9 2 0 2508.47 2533.10 179.49 o 10 2 0 1487.02 1526.73 177.85 o 11 2 0 114.02 108.54 51.10 o 12 2 0 3699.83 4027.04 305.03 o 13 2 0 1952.09 2026.78 136.90 o 14 2 0 5.44 -9.47 22.15 o 15 2 0 118.87 146.62 33.79 o 16 2 0 294.80 340.73 52.90 o 17 2 0 275.82 243.11 45.59 o 18 2 0 270.86 297.16 58.28 o 19 2 0 101.50 43.23 30.47 o 20 2 0 285.05 363.67 68.03 o 21 2 0 17.07 57.58 32.79 o 22 2 0 109.32 115.29 46.35 o 23 2 0 26.36 26.69 31.75 o 24 2 0 240.44 230.43 60.89 o 25 2 0 99.57 70.41 38.84 o 1 3 0 5183.16 5176.25 171.79 o 2 3 0 852.70 707.80 74.30 o 3 3 0 3262.05 3569.18 149.47 o 4 3 0 22.14 33.50 29.46 o 5 3 0 1025.97 1017.37 87.14 o 6 3 0 4.87 -11.43 37.51 o 7 3 0 534.11 731.65 95.59 o 8 3 0 330.57 342.10 76.53 o 9 3 0 281.06 240.68 64.33 o 10 3 0 576.52 534.36 99.90 o 11 3 0 3139.80 3172.03 154.51 o 12 3 0 1242.61 1339.11 89.60 o 13 3 0 174.83 164.14 32.86 o 14 3 0 28.59 24.14 47.17 o 15 3 0 466.74 513.14 62.32 o 16 3 0 1898.43 2223.47 130.67 o 17 3 0 434.10 483.33 70.37 o 18 3 0 509.42 721.19 91.43 o 19 3 0 195.37 229.22 52.29 o 20 3 0 8.51 32.43 31.56 o 21 3 0 211.20 190.90 77.80 o 22 3 0 38.74 77.88 33.11 o 23 3 0 75.28 16.68 33.37 o 24 3 0 55.15 54.57 24.79 o 0 4 0 44.69 52.76 45.94 o 1 4 0 3369.55 3341.62 167.12 o 2 4 0 1539.80 1731.44 115.34 o 3 4 0 1163.37 1106.60 106.29 o 4 4 0 1686.10 1919.74 155.10 o 5 4 0 0.27 -18.67 36.94 o 6 4 0 6.81 -15.19 35.91 o 7 4 0 475.27 458.91 83.88 o 8 4 0 228.41 262.11 42.39 o 9 4 0 133.53 97.63 38.49 o 10 4 0 83.50 91.35 37.76 o 11 4 0 601.94 697.59 66.16 o 12 4 0 1592.71 1738.39 104.54 o 13 4 0 188.33 149.97 46.54 o 14 4 0 8130.41 9184.92 257.46 o 15 4 0 41.12 25.27 32.63 o 16 4 0 1396.26 1717.39 123.53 o 17 4 0 398.60 401.33 65.76 o 18 4 0 60.68 -26.32 29.19 o 19 4 0 73.44 57.31 38.52 o 20 4 0 5.46 37.17 30.88 o 21 4 0 19.47 33.23 30.88 o 22 4 0 386.48 394.07 80.73 o 23 4 0 0.34 -3.41 23.41 o 1 5 0 1867.05 2035.72 130.61 o 2 5 0 708.33 800.99 104.44 o 3 5 0 193.31 158.23 41.17 o 4 5 0 31.20 35.54 30.49 o 5 5 0 2979.02 3141.65 161.86 o 6 5 0 50.86 15.23 40.05 o 7 5 0 3.19 26.77 52.74 o 8 5 0 520.09 491.74 62.60 o 9 5 0 3319.39 3478.28 163.45 o 10 5 0 137.76 157.77 40.18 o 11 5 0 1462.39 1624.09 125.01 o 12 5 0 112.32 105.93 36.11 o 13 5 0 335.98 418.27 74.16 o 14 5 0 401.41 466.09 81.45 o 15 5 0 83.52 33.68 40.16 o 16 5 0 80.16 77.25 45.12 o 17 5 0 158.53 83.50 42.79 o 18 5 0 114.54 165.17 52.80 o 19 5 0 501.52 600.51 84.48 o 20 5 0 40.05 26.89 39.58 o 21 5 0 305.71 322.03 88.42 o 22 5 0 64.75 106.00 84.76 o 0 6 0 6.55 53.40 54.30 o 1 6 0 586.34 591.80 92.24 o 2 6 0 1122.36 1158.31 128.49 o 3 6 0 533.73 521.85 84.44 o 4 6 0 69.16 55.16 40.95 o 5 6 0 104.84 53.98 36.78 o 6 6 0 3041.02 3038.80 195.29 o 7 6 0 4.13 -3.81 31.55 o 8 6 0 1608.96 1546.15 165.49 o 9 6 0 20.06 3.87 48.61 o 10 6 0 90.07 76.79 43.47 o 11 6 0 156.76 145.45 50.49 o 12 6 0 28.13 -21.47 42.44 o 13 6 0 133.98 140.82 47.92 o 14 6 0 3.94 19.32 34.26 o 15 6 0 0.19 17.17 35.57 o 16 6 0 269.32 280.82 60.12 o 17 6 0 46.52 76.40 48.45 o 18 6 0 48.72 63.36 37.52 o 19 6 0 3.04 -33.21 33.21 o 20 6 0 13.07 -56.90 56.90 o 1 7 0 4401.29 4929.32 404.69 o 2 7 0 2292.54 2729.38 203.37 o 3 7 0 750.44 864.51 112.39 o 4 7 0 46.38 -31.51 85.43 o 5 7 0 569.66 655.18 116.84 o 6 7 0 148.95 166.05 65.05 o 7 7 0 216.45 191.35 67.76 o 8 7 0 61.01 113.28 103.14 o 9 7 0 487.99 524.64 106.83 o 10 7 0 0.91 -18.46 45.82 o 11 7 0 83.82 114.10 52.72 o 12 7 0 381.98 419.64 89.30 o 13 7 0 53.82 57.24 44.42 o 14 7 0 38.83 75.21 50.70 o 15 7 0 319.60 302.55 73.85 o 16 7 0 69.19 30.30 33.27 o 17 7 0 122.44 11.43 42.61 o 0 8 0 24.48 -33.75 49.35 o 1 8 0 81.20 11.68 42.57 o 2 8 0 620.30 708.90 96.80 o 3 8 0 64.18 34.57 43.16 o 4 8 0 36.62 41.71 33.94 o 5 8 0 68.58 30.64 31.06 o 6 8 0 26.57 19.74 46.48 o 7 8 0 3.51 28.07 44.35 o 8 8 0 0.45 57.96 32.25 o 9 8 0 58.45 -24.60 43.50 o 10 8 0 45.04 45.98 30.58 o 11 8 0 2.60 -5.10 34.74 o 12 8 0 220.72 157.39 80.68 o 13 8 0 83.53 -41.78 41.78 o 1 9 0 10.57 15.95 30.48 o 2 9 0 1.62 39.80 39.37 o 3 9 0 0.89 -7.55 32.03 o 4 9 0 128.34 120.94 40.58 o 5 9 0 18.67 35.05 26.47 o 6 9 0 236.40 281.81 83.05 o 7 9 0 1.00 46.03 103.92 o -26 1 1 64.97 69.28 25.51 o -25 1 1 129.27 80.80 31.67 o -24 1 1 76.18 32.57 36.64 o -23 1 1 32.69 3.29 32.44 o -22 1 1 90.88 14.23 61.13 o -21 1 1 30.37 58.98 50.82 o -20 1 1 18.21 14.95 45.33 o -19 1 1 225.31 215.13 71.94 o -18 1 1 25.70 100.81 64.16 o -17 1 1 46.47 57.14 33.36 o -16 1 1 6.39 87.59 32.98 o -15 1 1 1417.17 1544.71 103.00 o -14 1 1 1988.16 2141.86 115.43 o -13 1 1 27.90 52.04 35.23 o -12 1 1 1380.50 1195.50 146.40 o -11 1 1 14.60 30.92 36.39 o -10 1 1 787.81 776.91 108.04 o -9 1 1 0.20 14.10 37.96 o -8 1 1 7017.54 7018.62 235.60 o -7 1 1 435.45 328.42 53.71 o -6 1 1 40361.96 37928.36 485.98 o -5 1 1 104.55 81.83 36.27 o -4 1 1 7474.87 7118.90 220.09 o -3 1 1 1144.17 946.23 77.06 o -2 1 1 2110.50 1679.35 123.52 o -1 1 1 188.64 175.14 23.22 o 0 1 1 104.03 130.92 31.02 o 1 1 1 86.76 80.53 21.10 o 2 1 1 5557.69 5540.14 129.90 o 3 1 1 453.72 413.18 36.87 o 4 1 1 128041.90 121583.51 618.06 o 5 1 1 8.94 5.79 18.26 o 6 1 1 28216.33 26508.60 376.06 o 7 1 1 4144.29 4062.32 179.24 o 8 1 1 1051.93 1005.29 91.12 o 9 1 1 769.10 776.22 117.83 o 10 1 1 479.34 439.36 95.71 o 11 1 1 1079.14 1014.90 149.10 o 12 1 1 90.01 64.74 55.58 o 13 1 1 466.68 449.91 95.12 o 14 1 1 4.15 -31.20 36.89 o 15 1 1 166.75 145.51 34.73 o 16 1 1 871.49 846.51 82.75 o 17 1 1 1260.43 1266.10 104.21 o 18 1 1 222.98 172.14 47.61 o 19 1 1 1.18 -9.42 44.45 o 20 1 1 5.69 -3.65 44.74 o 21 1 1 349.72 237.47 97.06 o 22 1 1 965.41 799.16 251.39 o 23 1 1 266.53 149.02 74.00 o 24 1 1 0.05 -29.56 29.56 o 25 1 1 80.05 122.54 35.97 o 26 1 1 58.68 6.50 35.69 o -25 2 1 177.99 72.72 39.66 o -24 2 1 270.20 308.14 81.41 o -23 2 1 1.57 0.59 30.31 o -22 2 1 5.95 21.34 58.99 o -21 2 1 1010.01 1118.16 163.27 o -20 2 1 371.17 411.78 102.40 o -19 2 1 341.41 384.54 70.08 o -18 2 1 215.52 237.37 51.51 o -17 2 1 1983.83 2116.16 128.12 o -16 2 1 1128.89 1132.22 89.23 o -15 2 1 399.13 389.88 53.16 o -14 2 1 243.97 160.03 38.79 o -13 2 1 1348.53 1572.38 120.37 o -12 2 1 24.11 78.69 52.83 o -11 2 1 192.59 168.69 51.90 o -10 2 1 270.88 256.39 65.81 o -9 2 1 4150.00 4280.11 234.09 o -8 2 1 1969.48 1913.76 152.30 o -7 2 1 5775.05 6123.66 255.68 o -6 2 1 1209.65 1199.23 108.13 o -5 2 1 7458.32 6898.18 170.64 o -4 2 1 267.66 293.65 41.43 o -3 2 1 9891.47 9203.65 191.33 o -2 2 1 1166.57 1113.33 103.65 o -1 2 1 5351.16 5257.88 183.16 o 0 2 1 258.83 228.79 37.27 o 1 2 1 47.91 28.20 23.30 o 2 2 1 2.33 -14.68 23.39 o 3 2 1 21.53 33.94 28.91 o 4 2 1 2526.04 2363.82 130.97 o 5 2 1 23504.80 24354.47 379.72 o 6 2 1 3533.12 3554.83 145.50 o 7 2 1 15058.02 16327.49 317.14 o 8 2 1 496.14 477.59 64.73 o 9 2 1 1500.12 1783.07 149.77 o 10 2 1 2020.07 1932.88 195.40 o 11 2 1 1315.37 1366.30 168.34 o 12 2 1 463.26 439.13 102.68 o 13 2 1 12.80 25.08 36.39 o 14 2 1 56.29 40.21 26.87 o 15 2 1 479.30 568.86 70.92 o 16 2 1 79.57 55.58 29.30 o 17 2 1 2719.97 3147.73 164.50 o 18 2 1 1.37 -39.74 44.12 o 19 2 1 228.20 189.24 50.19 o 20 2 1 140.40 133.00 36.86 o 21 2 1 189.92 77.46 42.11 o 22 2 1 29.30 12.31 38.16 o 23 2 1 0.84 20.44 29.23 o 24 2 1 46.52 97.51 43.79 o 25 2 1 180.02 33.08 50.06 o -24 3 1 10.28 54.14 29.83 o -23 3 1 26.28 16.26 37.08 o -22 3 1 32.04 42.24 40.09 o -21 3 1 2.17 25.50 54.16 o -20 3 1 145.00 82.63 57.08 o -19 3 1 56.76 18.11 29.29 o -18 3 1 440.46 562.98 80.25 o -17 3 1 587.73 692.13 84.84 o -16 3 1 962.37 947.91 84.65 o -15 3 1 13.73 0.37 49.91 o -14 3 1 1017.93 1072.63 83.29 o -13 3 1 58.85 -17.49 33.69 o -12 3 1 31.56 8.17 24.24 o -11 3 1 62.46 34.61 27.27 o -10 3 1 869.68 845.33 114.45 o -9 3 1 24.98 12.23 33.46 o -8 3 1 397.24 430.45 78.10 o -7 3 1 858.86 848.88 101.43 o -6 3 1 6496.88 7145.93 273.82 o -5 3 1 134.42 40.75 32.70 o -4 3 1 1020.43 1107.83 89.36 o -3 3 1 1319.76 1170.28 87.78 o -2 3 1 1780.80 1756.58 116.18 o -1 3 1 12.25 0.42 21.81 o 0 3 1 186.53 149.43 31.22 o 1 3 1 3419.87 3194.63 129.88 o 2 3 1 7622.91 7680.33 213.99 o 3 3 1 209.05 206.80 42.52 o 4 3 1 1099.88 1219.06 103.09 o 5 3 1 1106.88 1111.23 99.35 o 6 3 1 303.84 266.70 50.82 o 7 3 1 1664.20 1753.36 142.64 o 8 3 1 6651.36 7760.43 306.78 o 9 3 1 394.91 304.86 95.98 o 10 3 1 1585.61 1672.60 197.38 o 11 3 1 688.75 734.80 86.18 o 12 3 1 2820.79 3022.06 141.62 o 13 3 1 1091.25 1162.81 90.49 o 14 3 1 368.61 423.05 59.96 o 15 3 1 380.72 386.77 56.98 o 16 3 1 6111.99 6952.75 236.85 o 17 3 1 103.16 171.03 50.41 o 18 3 1 3203.44 3909.51 206.09 o 19 3 1 165.30 156.91 42.02 o 20 3 1 29.18 80.15 28.92 o 21 3 1 19.01 60.64 35.96 o 22 3 1 132.25 173.69 46.39 o 23 3 1 103.59 21.89 25.72 o 24 3 1 3.17 8.55 30.25 o -23 4 1 7.88 67.96 38.66 o -22 4 1 91.64 13.87 36.48 o -21 4 1 0.43 -11.16 25.72 o -20 4 1 104.64 93.15 40.15 o -19 4 1 11.57 5.30 32.22 o -18 4 1 78.49 17.96 34.02 o -17 4 1 102.75 129.24 52.54 o -16 4 1 120.35 148.31 45.97 o -15 4 1 2587.30 2708.73 165.46 o -14 4 1 0.85 -15.45 43.86 o -13 4 1 135.98 60.33 59.35 o -12 4 1 625.14 542.91 65.21 o -11 4 1 5514.59 5636.04 202.53 o -10 4 1 71.67 71.18 41.99 o -9 4 1 1059.53 1143.99 89.36 o -8 4 1 46.17 44.35 26.35 o -7 4 1 5969.76 6297.54 305.48 o -6 4 1 6.85 25.03 33.92 o -5 4 1 659.39 729.72 102.53 o -4 4 1 880.61 921.32 111.14 o -3 4 1 16.95 -0.24 40.92 o -2 4 1 51.16 41.26 29.20 o -1 4 1 3056.09 2994.61 159.20 o 0 4 1 72.95 95.17 26.76 o 1 4 1 372.34 370.69 59.12 o 2 4 1 442.84 444.53 65.20 o 3 4 1 2128.97 1991.42 138.34 o 4 4 1 1257.87 1360.58 116.02 o 5 4 1 174.51 241.53 57.89 o 6 4 1 1087.97 1213.04 129.12 o 7 4 1 25.96 -7.79 32.44 o 8 4 1 110.68 136.58 29.83 o 9 4 1 18.13 19.83 33.54 o 10 4 1 273.14 206.00 45.12 o 11 4 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113.46 41.06 o 0 5 1 134.73 83.06 37.64 o 1 5 1 2347.42 2447.79 173.77 o 2 5 1 223.35 146.09 51.15 o 3 5 1 13.40 44.65 39.68 o 4 5 1 233.24 134.39 42.04 o 5 5 1 2711.49 3022.00 168.38 o 6 5 1 279.87 322.73 53.17 o 7 5 1 51.44 77.01 54.48 o 8 5 1 1.68 -7.23 58.52 o 9 5 1 145.37 115.46 37.05 o 10 5 1 5094.31 5598.86 205.13 o 11 5 1 50.33 45.88 31.02 o 12 5 1 1191.99 1201.23 99.33 o 13 5 1 10.72 39.33 29.92 o 14 5 1 151.98 185.20 44.78 o 15 5 1 358.88 433.49 66.25 o 16 5 1 1.87 -7.45 30.39 o 17 5 1 287.25 376.51 73.72 o 18 5 1 339.90 286.31 71.26 o 19 5 1 207.57 266.01 63.66 o 20 5 1 382.52 522.58 97.66 o 21 5 1 1.21 18.78 29.30 o 22 5 1 8.96 68.42 66.78 o -20 6 1 10.08 91.21 57.68 o -19 6 1 8.45 55.64 49.67 o -18 6 1 4.86 -30.55 30.55 o -17 6 1 553.95 555.33 119.86 o -16 6 1 135.76 97.62 57.49 o -15 6 1 402.54 425.48 93.03 o -14 6 1 2.30 10.03 32.69 o -13 6 1 44.02 -7.33 37.36 o -12 6 1 1.80 -25.47 38.40 o -11 6 1 119.08 141.77 48.45 o -10 6 1 86.50 151.62 61.17 o -9 6 1 1.74 -8.49 44.93 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