data_2019512 _cell_angle_alpha 90.000 _cell_angle_beta 95.761 _cell_angle_gamma 90.000 _cell_length_a 13.9228 _cell_length_b 6.8068 _cell_length_c 15.1656 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.7692 _[local]_cod_data_source_file ky3053Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' YZII387 (HG9907)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.82 _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 3052.23 2865.36 50.77 o 3 0 0 35162.97 36318.71 148.87 o 4 0 0 13554.90 14123.92 114.00 o 5 0 0 26229.08 27702.39 167.33 o 6 0 0 1412.62 1280.37 83.93 o 7 0 0 83.32 42.59 82.53 o 8 0 0 415.69 480.19 46.31 o 9 0 0 736.77 699.69 63.26 o 10 0 0 409.32 470.52 56.86 o 11 0 0 686.07 821.55 72.78 o 12 0 0 6718.19 7054.33 181.57 o 13 0 0 4261.31 4161.86 180.12 o 14 0 0 4142.92 4231.45 187.25 o 15 0 0 135.60 -176.56 176.56 o 16 0 0 4623.84 5111.35 220.87 o 17 0 0 3926.94 3759.19 226.11 o 1 1 0 1124.77 1126.10 21.70 o 2 1 0 4869.09 4704.48 42.42 o 3 1 0 2909.88 2670.70 47.14 o 4 1 0 7518.01 7103.00 72.75 o 5 1 0 12237.20 11900.85 104.09 o 6 1 0 418.83 454.65 44.52 o 7 1 0 2052.53 2141.45 86.78 o 8 1 0 10215.35 10523.61 146.85 o 9 1 0 7283.81 7710.28 146.23 o 10 1 0 3486.44 3513.55 132.04 o 11 1 0 629.28 719.70 62.02 o 12 1 0 253.64 472.11 64.46 o 13 1 0 535.50 532.25 72.65 o 14 1 0 1735.68 1816.52 166.29 o 15 1 0 1918.13 1942.96 182.86 o 16 1 0 422.91 370.76 89.65 o 17 1 0 49.28 -193.08 193.08 o 0 2 0 956.62 1154.92 34.69 o 1 2 0 8.53 -23.13 29.17 o 2 2 0 6831.43 6606.99 61.44 o 3 2 0 5194.02 4873.81 60.67 o 4 2 0 1156.64 1145.30 48.88 o 5 2 0 7067.22 6926.11 85.82 o 6 2 0 10104.19 8863.64 105.32 o 7 2 0 16375.80 15278.91 142.37 o 8 2 0 2739.15 2708.17 99.15 o 9 2 0 1250.30 1240.49 98.06 o 10 2 0 18327.49 17899.54 205.62 o 11 2 0 7327.42 7777.10 168.44 o 12 2 0 1845.76 1939.14 142.70 o 13 2 0 261.53 230.16 71.25 o 14 2 0 1190.37 1252.22 115.97 o 15 2 0 1224.32 1494.45 121.13 o 16 2 0 152.90 -28.55 178.27 o 17 2 0 4.40 47.45 190.79 o 1 3 0 4260.52 4079.75 64.33 o 2 3 0 12440.87 12092.31 96.86 o 3 3 0 9540.76 9197.87 91.23 o 4 3 0 2411.16 2413.66 68.34 o 5 3 0 783.13 825.61 62.95 o 6 3 0 1554.25 1423.85 74.78 o 7 3 0 1826.94 1713.59 84.18 o 8 3 0 234.30 268.86 42.32 o 9 3 0 629.08 541.36 49.80 o 10 3 0 882.81 902.05 79.18 o 11 3 0 833.83 811.62 70.31 o 12 3 0 522.72 393.55 66.74 o 13 3 0 447.58 514.03 72.86 o 14 3 0 2620.99 2529.43 182.32 o 15 3 0 3130.56 3261.65 197.57 o 16 3 0 387.47 296.94 93.28 o 0 4 0 26491.94 27390.07 159.32 o 1 4 0 10233.69 10129.05 107.70 o 2 4 0 80.19 44.88 60.13 o 3 4 0 2231.75 2164.09 76.40 o 4 4 0 7026.76 6666.71 103.08 o 5 4 0 6937.20 6820.81 110.86 o 6 4 0 166.58 190.97 39.46 o 7 4 0 45.60 -85.98 85.98 o 8 4 0 3.60 -12.84 92.71 o 9 4 0 136.70 144.77 50.38 o 10 4 0 92.13 -30.64 110.60 o 11 4 0 363.32 289.94 62.72 o 12 4 0 1597.32 1615.91 146.36 o 13 4 0 2114.46 2298.54 168.08 o 14 4 0 1136.77 1180.38 99.61 o 15 4 0 114.01 -177.01 177.01 o 16 4 0 999.16 841.01 100.86 o 1 5 0 6.95 41.97 74.85 o 2 5 0 646.53 750.12 57.59 o 3 5 0 432.98 451.95 41.02 o 4 5 0 4377.47 4306.63 110.37 o 5 5 0 8037.26 7998.75 135.68 o 6 5 0 5.28 68.70 94.03 o 7 5 0 2103.82 2004.53 115.95 o 8 5 0 3203.40 3295.98 128.81 o 9 5 0 3704.33 3140.98 142.67 o 10 5 0 910.84 957.59 75.31 o 11 5 0 350.65 337.56 68.53 o 12 5 0 1437.81 1197.51 112.66 o 13 5 0 733.45 533.73 83.02 o 14 5 0 23.95 -77.91 123.25 o 0 6 0 59.39 85.30 93.93 o 1 6 0 15.15 36.33 94.43 o 2 6 0 390.30 384.63 49.02 o 3 6 0 21.62 64.89 69.92 o 4 6 0 89.83 -21.68 103.99 o 5 6 0 817.53 860.35 79.99 o 6 6 0 301.53 344.64 56.75 o 7 6 0 452.31 433.81 60.75 o 8 6 0 483.61 471.58 64.24 o 9 6 0 113.14 72.96 66.99 o 10 6 0 1083.41 1141.33 106.98 o 11 6 0 1671.83 1595.87 117.16 o 12 6 0 263.69 219.60 82.60 o 13 6 0 0.31 -110.21 171.90 o 1 7 0 1226.92 1226.29 91.27 o 2 7 0 1835.57 1898.15 134.48 o 3 7 0 1545.45 1609.85 133.60 o 4 7 0 37.98 97.41 62.67 o 5 7 0 961.86 793.41 78.81 o 6 7 0 674.59 653.59 69.10 o 7 7 0 7.06 -6.19 98.11 o 8 7 0 10.80 -48.53 146.62 o 9 7 0 33.66 23.54 110.58 o 10 7 0 43.45 140.65 165.20 o 0 8 0 390.14 355.88 73.87 o 1 8 0 131.63 202.02 72.90 o 2 8 0 6.83 -53.95 145.01 o 3 8 0 6.30 -142.57 149.75 o 4 8 0 13.19 -150.25 150.25 o 5 8 0 120.86 144.83 77.71 o 6 8 0 122.11 104.54 158.28 o 7 8 0 83.24 150.40 164.22 o -17 1 1 19.80 44.57 188.05 o -16 1 1 2397.94 2468.76 198.94 o -15 1 1 1065.63 1034.48 101.03 o -14 1 1 203.66 58.33 155.79 o -13 1 1 2909.10 3262.24 161.27 o -12 1 1 601.62 695.72 67.26 o -11 1 1 575.89 620.28 61.40 o -10 1 1 2363.33 2553.97 125.87 o -9 1 1 5801.94 5899.63 136.09 o -8 1 1 3858.59 3884.47 107.60 o -7 1 1 9.31 -48.32 71.28 o -6 1 1 19000.49 19255.46 142.93 o -5 1 1 7922.24 8064.60 87.22 o -4 1 1 772.60 741.62 42.63 o -3 1 1 3511.67 3256.91 46.90 o -2 1 1 1145.41 1089.22 27.89 o -1 1 1 7601.24 7481.71 42.89 o 0 1 1 3439.63 3420.73 27.94 o 1 1 1 9255.27 9145.49 48.71 o 2 1 1 4691.89 4381.56 44.64 o 3 1 1 62.32 197.57 17.56 o 4 1 1 3080.35 3014.29 59.76 o 5 1 1 10224.92 10033.43 101.81 o 6 1 1 740.40 781.25 67.88 o 7 1 1 1259.68 1193.62 84.76 o 8 1 1 3482.80 3391.37 112.68 o 9 1 1 1532.86 1479.62 113.61 o 10 1 1 3362.76 3444.70 133.62 o 11 1 1 3120.94 3144.78 143.17 o 12 1 1 47.98 -134.67 134.67 o 13 1 1 230.79 272.21 72.05 o 14 1 1 1937.21 1963.55 172.81 o 15 1 1 1166.17 1255.33 101.42 o 16 1 1 221.97 279.10 89.89 o 17 1 1 410.22 301.79 98.70 o -17 2 1 0.07 -63.83 191.19 o -16 2 1 94.49 150.33 179.29 o -15 2 1 320.40 80.45 167.85 o -14 2 1 203.78 105.13 109.03 o -13 2 1 1.03 24.84 137.59 o -12 2 1 323.33 368.89 64.66 o -11 2 1 2190.75 2179.88 133.09 o -10 2 1 1141.75 1272.83 111.92 o -9 2 1 4.25 47.32 51.78 o -8 2 1 847.86 746.80 59.53 o -7 2 1 863.68 793.70 71.95 o -6 2 1 4635.15 4618.98 84.57 o -5 2 1 533.05 618.40 52.34 o -4 2 1 56.76 33.60 41.25 o -3 2 1 2236.48 2275.11 48.30 o -2 2 1 13.01 48.12 15.90 o -1 2 1 228.05 241.77 21.52 o 0 2 1 15.44 39.32 10.41 o 1 2 1 207.06 251.10 22.17 o 2 2 1 3799.05 3605.65 51.05 o 3 2 1 257.44 244.72 22.43 o 4 2 1 44.38 -25.05 44.39 o 5 2 1 4804.91 4700.13 78.82 o 6 2 1 1329.57 1243.56 67.98 o 7 2 1 264.98 391.50 36.43 o 8 2 1 296.02 320.76 41.93 o 9 2 1 97.39 54.94 47.63 o 10 2 1 773.57 758.69 65.60 o 11 2 1 484.79 508.66 61.53 o 12 2 1 0.08 60.36 64.22 o 13 2 1 155.15 44.34 142.70 o 14 2 1 13.65 -30.39 152.95 o 15 2 1 52.54 -62.31 169.09 o 16 2 1 48.78 74.95 179.75 o 17 2 1 17.12 -117.52 195.08 o -16 3 1 418.19 444.90 92.97 o -15 3 1 410.55 307.08 85.46 o -14 3 1 709.55 626.29 81.21 o -13 3 1 2989.40 2931.86 164.94 o -12 3 1 2289.49 2484.80 146.38 o -11 3 1 6.66 37.21 65.73 o -10 3 1 2066.22 1864.30 119.93 o -9 3 1 5527.60 5220.68 128.34 o -8 3 1 4276.72 3911.82 111.10 o -7 3 1 695.61 607.90 54.60 o -6 3 1 912.44 760.10 71.17 o -5 3 1 6479.15 6160.12 92.37 o -4 3 1 2619.69 2522.73 69.27 o -3 3 1 758.72 777.85 52.53 o -2 3 1 84.58 78.87 22.69 o -1 3 1 0.97 -42.93 42.93 o 0 3 1 5637.37 5864.66 50.50 o 1 3 1 2650.23 2532.17 57.74 o 2 3 1 65.59 79.59 22.61 o 3 3 1 2149.34 2259.08 60.90 o 4 3 1 11723.43 11614.66 106.28 o 5 3 1 7602.57 7108.03 99.23 o 6 3 1 750.06 838.89 71.43 o 7 3 1 2318.99 2159.48 89.17 o 8 3 1 5794.54 5295.31 120.46 o 9 3 1 2818.82 2540.21 119.18 o 10 3 1 80.25 68.94 53.95 o 11 3 1 637.44 763.52 70.32 o 12 3 1 356.04 454.79 66.95 o 13 3 1 222.82 197.36 74.23 o 14 3 1 35.27 -28.10 158.77 o 15 3 1 209.46 122.74 170.57 o 16 3 1 6.50 142.80 185.32 o -16 4 1 299.07 300.59 97.13 o -15 4 1 1.83 36.61 174.07 o -14 4 1 444.26 415.48 82.60 o -13 4 1 714.69 630.28 77.13 o -12 4 1 436.07 512.63 67.69 o -11 4 1 47.17 97.74 60.64 o -10 4 1 0.58 22.11 76.43 o -9 4 1 15.80 -14.24 102.54 o -8 4 1 1085.36 1035.34 99.12 o -7 4 1 4.03 -59.50 84.62 o -6 4 1 20.19 66.29 76.46 o -5 4 1 3907.19 3871.95 96.08 o -4 4 1 5787.15 5605.54 100.63 o -3 4 1 1773.33 1711.79 74.65 o -2 4 1 2885.07 3031.06 78.72 o -1 4 1 5809.08 5667.36 89.94 o 0 4 1 4468.56 4351.73 59.13 o 1 4 1 492.13 379.60 30.90 o 2 4 1 55.46 21.52 60.85 o 3 4 1 1179.07 1148.74 69.62 o 4 4 1 1425.97 1442.08 78.14 o 5 4 1 131.93 54.52 74.26 o 6 4 1 81.36 71.72 39.28 o 7 4 1 5.77 2.52 49.16 o 8 4 1 383.36 368.39 48.77 o 9 4 1 667.47 710.06 62.23 o 10 4 1 8.99 -17.74 112.03 o 11 4 1 80.64 55.48 126.31 o 12 4 1 1652.33 1565.38 148.58 o 13 4 1 1064.63 1175.78 93.11 o 14 4 1 209.63 108.82 167.44 o 15 4 1 287.15 263.62 90.77 o -14 5 1 39.74 -20.51 170.98 o -13 5 1 1.01 -139.22 156.67 o -12 5 1 39.23 116.60 72.75 o -11 5 1 7.01 -0.07 134.97 o -10 5 1 50.35 -6.25 122.63 o -9 5 1 2.32 -103.45 117.06 o -8 5 1 5.44 -109.82 109.82 o -7 5 1 60.63 132.69 49.52 o -6 5 1 2237.25 2252.01 108.97 o -5 5 1 2840.12 2963.11 105.26 o -4 5 1 626.14 683.82 62.04 o -3 5 1 2801.03 2902.92 98.44 o -2 5 1 4943.14 4888.38 108.76 o -1 5 1 904.75 862.74 82.48 o 0 5 1 196.75 204.08 46.08 o 1 5 1 2032.60 2125.46 90.95 o 2 5 1 851.25 836.17 58.86 o 3 5 1 3247.10 3448.64 101.30 o 4 5 1 11.89 31.81 83.92 o 5 5 1 335.51 351.12 45.97 o 6 5 1 368.38 344.78 48.18 o 7 5 1 0.43 -31.42 102.23 o 8 5 1 60.22 89.24 53.75 o 9 5 1 10.69 -118.49 118.49 o 10 5 1 1463.80 1355.51 95.75 o 11 5 1 586.44 677.93 70.83 o 12 5 1 18.24 86.28 147.50 o 13 5 1 345.75 322.50 81.70 o 14 5 1 809.35 679.86 91.13 o -13 6 1 66.12 -178.66 178.66 o -12 6 1 534.85 482.89 83.93 o -11 6 1 3337.78 3627.64 177.18 o -10 6 1 2209.88 2018.20 158.47 o -9 6 1 27.98 -133.14 133.14 o -8 6 1 833.71 763.10 65.64 o -7 6 1 1903.43 2009.77 128.93 o -6 6 1 2121.78 2236.29 128.31 o -5 6 1 452.38 382.99 54.47 o -4 6 1 618.48 659.21 61.31 o -3 6 1 363.13 417.79 50.42 o -2 6 1 221.28 190.17 49.26 o -1 6 1 363.49 88.10 98.29 o 0 6 1 28.59 -13.20 67.68 o 1 6 1 761.65 708.45 70.49 o 2 6 1 1215.61 1284.39 107.75 o 3 6 1 637.06 610.63 60.18 o 4 6 1 272.54 302.39 52.71 o 5 6 1 2654.69 2715.52 126.99 o 6 6 1 3714.61 3882.96 137.29 o 7 6 1 1387.34 1382.34 129.59 o 8 6 1 1.18 95.70 126.00 o 9 6 1 733.48 734.43 69.87 o 10 6 1 1274.27 1283.46 108.61 o 11 6 1 395.54 364.19 78.24 o 12 6 1 2.86 -69.95 166.69 o 13 6 1 7.07 -129.14 177.67 o -11 7 1 0.94 -55.62 173.61 o -10 7 1 124.08 118.05 163.67 o -9 7 1 986.43 960.00 93.99 o -8 7 1 840.35 827.15 76.25 o -7 7 1 881.12 843.20 72.47 o -6 7 1 3.92 62.61 131.16 o -5 7 1 513.14 495.33 67.41 o -4 7 1 508.99 548.12 64.63 o -3 7 1 237.16 352.40 61.31 o -2 7 1 303.53 272.41 61.73 o -1 7 1 792.66 893.47 88.93 o 0 7 1 39.29 18.52 59.98 o 1 7 1 36.60 58.91 83.82 o 2 7 1 97.36 25.83 120.27 o 3 7 1 793.96 776.49 74.30 o 4 7 1 928.02 922.38 76.77 o 5 7 1 1213.83 1136.95 98.67 o 6 7 1 2.40 -77.52 133.18 o 7 7 1 59.86 -63.75 141.12 o 8 7 1 852.03 767.67 78.11 o 9 7 1 1017.00 1003.35 94.79 o 10 7 1 430.45 82.89 121.67 o -7 8 1 18.93 -164.32 164.32 o -6 8 1 152.75 198.03 80.17 o -5 8 1 920.62 845.76 81.69 o -4 8 1 763.61 803.55 78.98 o -3 8 1 546.73 582.84 76.35 o -2 8 1 4.73 41.74 147.88 o -1 8 1 1390.98 1691.98 157.53 o 0 8 1 2393.53 2688.43 117.71 o 1 8 1 792.71 998.89 86.99 o 2 8 1 76.50 291.42 71.98 o 3 8 1 350.70 342.49 75.09 o 4 8 1 507.04 491.70 77.42 o 5 8 1 94.16 -144.57 158.36 o 6 8 1 14.22 18.83 160.07 o 7 8 1 7.86 -14.26 164.40 o -18 0 2 1552.19 1569.62 156.31 o -17 0 2 4670.54 4823.59 229.71 o -16 0 2 1044.19 1052.91 94.77 o -15 0 2 25.03 11.23 95.88 o -14 0 2 1858.56 1839.56 169.17 o -13 0 2 858.12 834.27 74.70 o -12 0 2 1028.70 1145.21 99.58 o -11 0 2 0.46 -122.19 122.19 o -10 0 2 2713.51 2689.89 132.93 o -9 0 2 2575.95 2607.44 123.85 o -8 0 2 5003.36 5087.47 123.65 o -7 0 2 731.95 781.98 60.96 o -6 0 2 13484.55 14167.14 142.62 o -5 0 2 48512.91 51040.91 223.31 o -4 0 2 14236.79 14806.76 117.61 o -3 0 2 28.04 564.11 45.30 o -2 0 2 3270.14 3526.50 46.04 o -1 0 2 24490.64 24600.29 143.07 o 0 0 2 29582.50 31372.13 111.59 o 1 0 2 5290.38 5627.01 47.39 o 2 0 2 3399.11 3579.87 54.09 o 3 0 2 7610.41 7703.03 85.92 o 4 0 2 16.99 210.09 29.48 o 5 0 2 1372.64 1496.03 75.32 o 6 0 2 65.08 70.63 74.56 o 7 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