data_2019775 _cell_angle_alpha 90.000 _cell_angle_beta 90.212 _cell_angle_gamma 90.000 _cell_length_a 9.0021 _cell_length_b 16.5526 _cell_length_c 7.8865 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file yo3002Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 140625A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.22 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 1 0 0 12708.26 13092.18 83.41 o 2 0 0 1673.57 1777.59 27.28 o 3 0 0 779.13 677.92 23.52 o 5 0 0 5605.36 5875.54 79.02 o 6 0 0 3972.94 3776.23 68.67 o 7 0 0 2841.12 2701.45 49.66 o 8 0 0 397.01 402.57 26.86 o 9 0 0 474.02 494.17 49.86 o 10 0 0 432.73 435.22 52.05 o 1 1 0 16267.51 17061.66 78.79 o 2 1 0 12927.43 13147.88 57.54 o 3 1 0 3542.66 3734.12 53.38 o 4 1 0 3879.31 3886.70 36.41 o 5 1 0 1456.10 1383.21 30.21 o 6 1 0 646.68 643.31 21.08 o 7 1 0 461.68 447.26 21.16 o 8 1 0 946.27 1051.74 27.02 o 9 1 0 1180.44 1185.30 36.82 o 10 1 0 5.42 12.64 21.03 o 0 2 0 5.58 -5.17 3.45 o 1 2 0 45.44 37.08 3.68 o 2 2 0 1193.45 1327.73 14.98 o 3 2 0 99.84 82.09 7.01 o 4 2 0 2031.96 2068.03 25.17 o 5 2 0 192.68 221.78 12.54 o 6 2 0 218.04 210.73 14.67 o 7 2 0 371.97 390.42 20.40 o 8 2 0 40.33 52.62 17.33 o 9 2 0 66.69 72.45 18.18 o 10 2 0 176.35 174.19 57.85 o 1 3 0 7440.55 7720.00 33.89 o 2 3 0 12.67 14.69 4.92 o 3 3 0 126.96 142.19 8.39 o 4 3 0 3185.66 3335.06 32.25 o 5 3 0 982.00 991.00 21.63 o 6 3 0 223.71 251.16 15.76 o 7 3 0 7.76 6.54 15.53 o 8 3 0 102.23 106.07 29.00 o 9 3 0 46.41 53.30 20.11 o 10 3 0 37.62 76.49 18.46 o 0 4 0 22598.47 23310.27 186.10 o 1 4 0 512.48 591.25 11.08 o 2 4 0 1025.64 970.28 16.38 o 3 4 0 3993.60 3956.77 37.09 o 4 4 0 6169.53 6107.15 57.11 o 5 4 0 104.01 147.87 11.60 o 6 4 0 1760.74 1792.73 62.06 o 7 4 0 1475.60 1516.92 47.33 o 8 4 0 420.91 388.19 46.72 o 9 4 0 344.31 370.63 31.34 o 10 4 0 465.51 570.71 123.07 o 1 5 0 1761.70 1695.24 17.89 o 2 5 0 7925.93 7878.48 43.97 o 3 5 0 613.64 663.92 11.27 o 4 5 0 4735.84 4644.08 33.19 o 5 5 0 4746.26 4546.47 44.21 o 6 5 0 1620.89 1697.37 37.01 o 7 5 0 8.01 30.90 19.26 o 8 5 0 179.90 216.82 27.91 o 9 5 0 694.72 760.34 80.12 o 10 5 0 61.71 13.42 51.89 o 0 6 0 4217.49 4035.58 41.54 o 1 6 0 33.55 26.87 6.00 o 2 6 0 1405.97 1450.59 18.21 o 3 6 0 5349.47 5112.39 29.43 o 4 6 0 4655.96 4561.95 33.30 o 5 6 0 531.22 505.87 15.96 o 6 6 0 213.04 256.08 24.46 o 7 6 0 184.59 194.47 25.71 o 8 6 0 20.85 26.65 22.71 o 9 6 0 184.06 263.08 48.60 o 10 6 0 245.80 287.10 41.08 o 1 7 0 1.99 8.75 5.70 o 2 7 0 74.34 57.57 7.37 o 3 7 0 525.67 487.63 14.42 o 4 7 0 30.81 52.18 7.47 o 5 7 0 105.46 93.24 28.53 o 6 7 0 218.04 174.68 23.35 o 7 7 0 1.72 -5.79 35.75 o 8 7 0 123.12 131.26 27.41 o 9 7 0 7.78 8.95 26.27 o 10 7 0 3.27 22.23 24.61 o 0 8 0 731.45 749.37 22.96 o 1 8 0 639.07 667.84 15.67 o 2 8 0 585.02 574.58 15.19 o 3 8 0 1345.62 1367.64 23.91 o 4 8 0 265.04 303.03 18.33 o 5 8 0 3.42 -5.99 15.52 o 6 8 0 227.37 261.37 43.43 o 7 8 0 11.27 4.61 20.72 o 8 8 0 5.57 4.38 24.39 o 9 8 0 41.75 29.20 38.25 o 10 8 0 117.26 93.30 26.68 o 1 9 0 354.19 350.52 14.09 o 2 9 0 1377.36 1316.47 21.79 o 3 9 0 99.77 116.99 10.59 o 4 9 0 744.04 725.84 27.11 o 5 9 0 1970.13 1946.15 49.99 o 6 9 0 738.18 799.17 59.11 o 7 9 0 47.44 45.61 23.13 o 8 9 0 499.90 478.68 39.70 o 9 9 0 267.19 239.09 36.67 o 0 10 0 2163.03 2105.88 76.20 o 1 10 0 877.19 899.59 20.49 o 2 10 0 34.49 36.96 9.46 o 3 10 0 514.44 452.21 17.41 o 4 10 0 789.54 807.05 29.54 o 5 10 0 17.38 38.68 20.25 o 6 10 0 1525.50 1449.11 102.38 o 7 10 0 1841.45 1934.45 61.40 o 8 10 0 76.87 44.22 28.36 o 9 10 0 110.08 79.56 33.25 o 1 11 0 1100.60 987.44 23.13 o 2 11 0 503.41 454.12 18.95 o 3 11 0 405.58 366.21 22.45 o 4 11 0 318.07 273.46 20.83 o 5 11 0 603.01 622.86 62.24 o 6 11 0 3.92 22.60 21.46 o 7 11 0 7.64 -34.28 22.85 o 8 11 0 445.78 495.48 42.90 o 9 11 0 47.02 28.31 33.43 o 0 12 0 17.51 3.69 15.57 o 1 12 0 24.65 26.41 11.31 o 2 12 0 79.79 69.72 12.05 o 3 12 0 3.33 -0.99 14.70 o 4 12 0 32.61 27.24 15.54 o 5 12 0 35.19 15.03 16.07 o 6 12 0 0.13 -39.34 29.00 o 7 12 0 26.30 29.82 38.41 o 8 12 0 0.36 22.08 30.16 o 1 13 0 590.26 587.25 22.91 o 2 13 0 841.16 929.53 34.04 o 3 13 0 28.71 30.00 21.41 o 4 13 0 260.36 241.79 22.21 o 5 13 0 176.53 174.44 21.64 o 6 13 0 267.78 233.91 42.33 o 7 13 0 100.73 43.95 27.11 o 8 13 0 141.79 122.62 62.40 o 0 14 0 1705.35 1698.03 46.68 o 1 14 0 846.41 902.81 27.21 o 2 14 0 136.84 99.76 19.87 o 3 14 0 1169.40 1226.64 38.61 o 4 14 0 634.55 673.39 34.01 o 5 14 0 3.42 -23.67 17.01 o 6 14 0 487.87 423.40 39.98 o 7 14 0 403.45 398.07 60.05 o 1 15 0 357.92 386.69 26.69 o 2 15 0 450.23 482.15 31.81 o 3 15 0 199.65 216.23 23.48 o 4 15 0 282.56 254.75 25.78 o 5 15 0 1114.77 1176.86 79.17 o 6 15 0 3.62 28.55 27.41 o 7 15 0 4.09 -21.73 27.31 o 0 16 0 26.45 22.84 19.50 o 1 16 0 11.47 -3.35 16.93 o 2 16 0 277.04 279.34 36.57 o 3 16 0 17.44 55.57 20.69 o 4 16 0 224.44 225.20 26.19 o 5 16 0 4.34 -53.31 67.10 o 6 16 0 98.50 64.41 31.84 o 1 17 0 0.52 -9.25 19.22 o 2 17 0 124.78 153.02 24.19 o 3 17 0 17.55 26.15 21.54 o 4 17 0 30.52 24.53 21.50 o 5 17 0 0.75 2.43 30.97 o 0 18 0 152.08 243.01 55.50 o 1 18 0 96.28 90.12 23.63 o 2 18 0 8.15 24.80 25.20 o 3 18 0 395.64 428.55 52.72 o 4 18 0 229.70 248.56 38.11 o 1 19 0 392.49 439.87 48.34 o 2 19 0 411.50 540.31 36.85 o 3 19 0 90.26 94.57 28.26 o 0 20 0 422.18 496.06 75.57 o -10 1 1 62.12 42.49 17.72 o -9 1 1 122.82 104.06 17.64 o -8 1 1 371.51 383.40 22.09 o -7 1 1 357.21 411.85 21.24 o -6 1 1 25.75 52.47 13.08 o -5 1 1 41.36 55.99 10.86 o -4 1 1 2330.86 2331.64 33.58 o -3 1 1 8.59 29.32 7.43 o -2 1 1 6153.69 6576.61 47.54 o -1 1 1 11.74 30.74 3.61 o 0 1 1 5369.35 5630.04 34.42 o 1 1 1 1253.94 1316.55 10.62 o 2 1 1 10844.28 11163.97 71.60 o 3 1 1 2392.78 2386.29 22.50 o 4 1 1 1.90 41.73 6.58 o 5 1 1 1713.12 1679.66 24.98 o 6 1 1 666.02 717.22 27.15 o 7 1 1 15.26 28.07 10.18 o 8 1 1 22.49 37.14 17.92 o 9 1 1 303.47 331.74 30.80 o 10 1 1 15.41 23.57 22.04 o -10 2 1 297.56 302.04 31.37 o -9 2 1 1141.36 1104.63 61.62 o -8 2 1 1.66 2.51 13.15 o -7 2 1 950.95 984.17 29.54 o -6 2 1 2325.42 2302.72 35.99 o -5 2 1 279.14 275.29 20.25 o -4 2 1 953.04 1002.89 20.23 o -3 2 1 4571.37 4503.46 43.35 o -2 2 1 1984.08 1942.09 21.51 o -1 2 1 2775.08 2747.12 18.85 o 0 2 1 7774.99 8179.71 64.53 o 1 2 1 2753.63 2963.62 22.79 o 2 2 1 774.61 817.27 14.39 o 3 2 1 1704.96 1625.16 16.53 o 4 2 1 12930.63 13366.69 92.55 o 5 2 1 941.60 1019.38 20.34 o 6 2 1 1154.35 1095.81 24.55 o 7 2 1 2124.31 2168.40 35.79 o 8 2 1 500.87 579.57 28.18 o 9 2 1 33.21 41.81 14.34 o 10 2 1 291.62 279.14 31.76 o -10 3 1 112.59 113.84 26.95 o -9 3 1 492.63 480.02 34.17 o -8 3 1 1985.90 2067.28 41.78 o -7 3 1 804.41 797.50 28.37 o -6 3 1 399.10 436.59 21.38 o -5 3 1 2435.93 2356.79 33.23 o -4 3 1 5207.30 4870.01 45.17 o -3 3 1 181.16 293.98 16.74 o -2 3 1 165.43 220.91 12.40 o -1 3 1 250.29 289.66 9.05 o 0 3 1 2528.85 2671.28 24.64 o 1 3 1 4491.59 4495.02 37.79 o 2 3 1 9233.87 9013.53 70.10 o 3 3 1 6071.67 6343.86 44.44 o 4 3 1 333.21 347.94 14.02 o 5 3 1 3097.68 3005.81 28.36 o 6 3 1 3670.97 3749.45 55.91 o 7 3 1 10.07 42.92 18.02 o 8 3 1 637.20 719.18 39.82 o 9 3 1 1359.89 1354.45 39.73 o 10 3 1 26.87 24.68 21.23 o -10 4 1 38.69 24.96 23.39 o -9 4 1 208.77 269.43 40.61 o -8 4 1 76.11 88.78 20.42 o -7 4 1 420.68 402.62 24.61 o -6 4 1 327.41 292.67 17.77 o -5 4 1 745.11 763.95 23.05 o -4 4 1 1935.74 1925.89 28.42 o -3 4 1 1806.55 1673.09 31.61 o -2 4 1 784.19 761.64 14.52 o -1 4 1 1108.01 1291.08 16.17 o 0 4 1 30004.92 30923.80 122.29 o 1 4 1 782.16 959.97 14.02 o 2 4 1 1645.78 1601.59 17.54 o 3 4 1 2536.91 2315.57 26.68 o 4 4 1 3175.30 3035.03 33.61 o 5 4 1 35.31 36.16 11.85 o 6 4 1 19.02 23.79 13.16 o 7 4 1 369.28 360.98 20.79 o 8 4 1 154.64 156.69 18.01 o 9 4 1 80.60 85.98 24.73 o 10 4 1 79.73 146.67 27.12 o -10 5 1 29.14 11.41 29.32 o -9 5 1 3.94 10.15 20.56 o -8 5 1 183.14 188.29 25.21 o -7 5 1 1.69 15.26 14.00 o -6 5 1 284.03 295.48 29.88 o -5 5 1 13.53 22.28 11.08 o -4 5 1 26.96 71.25 10.32 o -3 5 1 566.59 614.63 15.47 o -2 5 1 650.51 692.73 14.72 o -1 5 1 5469.13 5784.00 35.72 o 0 5 1 7650.50 7977.52 56.30 o 1 5 1 971.59 956.47 16.96 o 2 5 1 40.14 29.50 5.93 o 3 5 1 315.44 330.17 13.62 o 4 5 1 1526.06 1527.28 25.30 o 5 5 1 396.20 409.70 40.46 o 6 5 1 120.51 130.45 18.33 o 7 5 1 6.69 22.50 19.71 o 8 5 1 15.01 -19.90 19.17 o 9 5 1 39.86 53.23 26.19 o 10 5 1 43.63 64.59 44.84 o -10 6 1 162.00 202.24 31.70 o -9 6 1 1076.36 1147.31 81.37 o -8 6 1 221.89 244.21 44.21 o -7 6 1 4.48 21.23 19.84 o -6 6 1 910.72 867.82 30.84 o -5 6 1 20.85 38.21 12.78 o -4 6 1 528.76 586.57 21.05 o -3 6 1 4825.13 4871.38 38.09 o -2 6 1 9643.74 9869.54 53.49 o -1 6 1 3376.29 3739.83 32.01 o 0 6 1 2184.37 2176.21 22.03 o 1 6 1 3257.40 3155.40 25.22 o 2 6 1 51.89 84.18 8.73 o 3 6 1 1272.53 1325.05 24.89 o 4 6 1 3402.18 3467.24 51.84 o 5 6 1 368.37 343.64 30.23 o 6 6 1 1.79 20.00 11.26 o 7 6 1 966.92 928.86 98.46 o 8 6 1 35.13 74.10 24.51 o 9 6 1 0.29 24.67 25.74 o 10 6 1 116.00 108.57 32.17 o -10 7 1 356.20 432.66 40.00 o -9 7 1 8.53 8.88 20.94 o -8 7 1 995.96 1007.09 45.94 o -7 7 1 801.46 840.91 44.12 o -6 7 1 183.54 178.72 23.27 o -5 7 1 1863.76 1878.51 39.33 o -4 7 1 7177.41 7030.83 58.58 o -3 7 1 130.75 148.27 10.55 o -2 7 1 2802.15 2805.61 28.70 o -1 7 1 10017.72 9779.41 53.85 o 0 7 1 4933.44 4860.10 35.05 o 1 7 1 8588.48 8877.28 50.20 o 2 7 1 6869.54 6961.31 44.04 o 3 7 1 5511.71 5614.67 40.77 o 4 7 1 39.99 93.81 11.19 o 5 7 1 883.31 869.79 25.41 o 6 7 1 249.26 263.88 25.60 o 7 7 1 50.47 80.33 22.05 o 8 7 1 769.81 790.98 46.87 o 9 7 1 769.67 760.67 46.92 o 10 7 1 59.10 61.27 42.96 o -9 8 1 409.29 434.65 41.08 o -8 8 1 18.68 31.65 25.23 o -7 8 1 391.91 432.77 34.81 o -6 8 1 2159.32 2181.44 55.64 o -5 8 1 1496.92 1452.60 35.14 o -4 8 1 645.98 651.15 21.09 o -3 8 1 2506.52 2322.35 29.41 o -2 8 1 2333.56 2199.69 27.16 o -1 8 1 91.91 111.64 11.72 o 0 8 1 7572.33 7324.76 46.64 o 1 8 1 1281.54 1165.19 21.77 o 2 8 1 264.06 300.69 16.21 o 3 8 1 124.01 115.67 11.77 o 4 8 1 3150.00 3097.88 39.56 o 5 8 1 155.11 173.60 22.37 o 6 8 1 407.90 400.60 39.35 o 7 8 1 973.09 1030.95 47.51 o 8 8 1 708.17 767.07 61.77 o 9 8 1 9.51 -0.71 62.40 o -9 9 1 144.94 132.26 26.57 o -8 9 1 11.10 0.96 24.85 o -7 9 1 3.38 35.47 22.91 o -6 9 1 20.70 40.45 20.40 o -5 9 1 704.40 700.17 37.69 o -4 9 1 412.56 422.78 23.99 o -3 9 1 41.05 45.47 10.63 o -2 9 1 61.64 68.67 10.17 o -1 9 1 294.95 283.74 13.84 o 0 9 1 240.23 299.17 13.40 o 1 9 1 492.74 464.04 15.08 o 2 9 1 14.32 14.50 10.38 o 3 9 1 158.96 134.30 14.36 o 4 9 1 26.86 24.92 12.57 o 5 9 1 392.31 320.48 28.22 o 6 9 1 292.06 303.79 29.61 o 7 9 1 242.65 217.82 29.58 o 8 9 1 44.43 52.03 26.67 o 9 9 1 290.66 268.51 53.15 o -9 10 1 229.24 264.80 32.83 o -8 10 1 2.58 -19.81 24.85 o -7 10 1 0.71 38.10 23.50 o -6 10 1 563.09 529.56 35.42 o -5 10 1 4.67 30.33 19.62 o -4 10 1 9.07 11.95 11.77 o -3 10 1 397.81 394.22 17.74 o -2 10 1 732.14 732.70 21.26 o -1 10 1 6.00 18.31 8.99 o 0 10 1 170.34 193.43 14.03 o 1 10 1 597.55 598.93 18.16 o 2 10 1 480.19 497.12 16.67 o 3 10 1 93.64 68.25 14.18 o 4 10 1 201.70 186.84 17.62 o 5 10 1 116.67 127.97 44.68 o 6 10 1 8.83 -6.10 26.34 o 7 10 1 733.88 748.98 46.78 o 8 10 1 5.80 6.03 27.35 o 9 10 1 0.77 -38.23 28.55 o -9 11 1 153.01 121.98 52.68 o -8 11 1 613.42 642.84 88.58 o -7 11 1 550.91 586.06 54.40 o -6 11 1 140.21 110.77 25.69 o -5 11 1 824.85 850.61 34.66 o -4 11 1 1202.44 1155.42 55.52 o -3 11 1 82.35 84.55 16.47 o -2 11 1 1624.10 1604.39 28.98 o -1 11 1 1950.74 1828.30 29.56 o 0 11 1 1726.21 1687.24 41.04 o 1 11 1 29.83 41.59 10.36 o 2 11 1 317.12 321.51 15.87 o 3 11 1 1337.87 1343.00 34.09 o 4 11 1 28.02 40.54 15.20 o 5 11 1 1242.07 1297.89 48.43 o 6 11 1 462.88 476.88 36.41 o 7 11 1 197.36 173.24 31.29 o 8 11 1 333.72 348.25 39.94 o 9 11 1 380.77 389.58 76.20 o -8 12 1 13.90 -4.62 28.60 o -7 12 1 22.43 -17.30 25.03 o -6 12 1 1529.58 1580.51 64.28 o -5 12 1 617.52 657.74 32.76 o -4 12 1 74.53 65.75 17.53 o -3 12 1 1512.00 1501.65 30.50 o -2 12 1 2208.62 2101.39 33.70 o -1 12 1 449.54 451.87 20.99 o 0 12 1 2543.23 2419.20 34.51 o 1 12 1 3202.45 3043.46 36.77 o 2 12 1 393.03 411.86 24.51 o 3 12 1 7.20 -4.37 18.85 o 4 12 1 847.39 892.77 32.92 o 5 12 1 158.74 143.33 25.01 o 6 12 1 186.87 171.92 29.06 o 7 12 1 536.84 582.90 45.78 o 8 12 1 581.74 519.13 44.69 o -8 13 1 107.22 67.26 33.90 o -7 13 1 73.24 76.27 30.66 o -6 13 1 173.31 196.69 31.65 o -5 13 1 386.93 348.61 26.33 o -4 13 1 489.92 488.24 28.04 o -3 13 1 3.23 16.46 19.18 o -2 13 1 595.46 568.47 23.81 o -1 13 1 2338.91 2251.02 35.71 o 0 13 1 773.26 803.60 25.83 o 1 13 1 10.71 12.09 11.16 o 2 13 1 399.61 407.17 25.69 o 3 13 1 270.92 279.50 32.05 o 4 13 1 19.70 17.87 18.11 o 5 13 1 269.71 235.37 39.20 o 6 13 1 68.35 83.49 26.97 o 7 13 1 233.31 238.08 38.10 o 8 13 1 94.41 52.82 50.80 o -7 14 1 45.27 11.16 29.08 o -6 14 1 69.69 83.32 29.52 o -5 14 1 8.69 15.04 19.04 o -4 14 1 129.67 118.17 20.59 o -3 14 1 41.93 45.22 21.75 o -2 14 1 96.34 117.18 15.93 o -1 14 1 249.44 247.82 18.51 o 0 14 1 17.66 40.79 13.27 o 1 14 1 33.27 32.08 20.27 o 2 14 1 52.00 33.49 17.97 o 3 14 1 47.66 62.76 18.06 o 4 14 1 21.78 25.51 23.42 o 5 14 1 191.18 198.87 31.25 o 6 14 1 47.06 28.70 27.33 o 7 14 1 10.89 -10.77 42.64 o -7 15 1 151.51 120.09 35.48 o -6 15 1 1.33 -8.42 30.73 o -5 15 1 160.49 203.93 25.60 o -4 15 1 153.17 155.43 24.64 o -3 15 1 220.24 185.17 23.49 o -2 15 1 218.54 232.89 23.65 o -1 15 1 123.06 122.70 15.87 o 0 15 1 7.25 2.58 12.22 o 1 15 1 253.62 229.01 23.75 o 2 15 1 326.53 369.06 27.04 o 3 15 1 219.57 198.89 23.06 o 4 15 1 0.02 -40.36 30.26 o 5 15 1 22.35 -14.00 24.77 o 6 15 1 121.52 183.85 35.23 o 7 15 1 12.48 1.79 30.76 o -6 16 1 447.21 400.76 41.89 o -5 16 1 94.89 105.49 25.34 o -4 16 1 49.68 49.05 21.92 o -3 16 1 512.52 511.81 32.81 o -2 16 1 602.54 526.80 44.27 o -1 16 1 23.05 5.42 13.46 o 0 16 1 168.04 191.67 23.09 o 1 16 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