data_2020387 _cell_angle_alpha 90.000 _cell_angle_beta 94.829 _cell_angle_gamma 90.000 _cell_length_a 12.0962 _cell_length_b 7.8784 _cell_length_c 20.4041 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file is5435Isup2.hkl _cod_data_source_block I _shelx_title ' kish40_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 438.02 _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 96938.60 112088.34 1482.59 o 3 0 0 98480.82 107203.22 1495.89 o 4 0 0 6951.89 7252.93 256.75 o 5 0 0 32807.81 32904.15 683.59 o 6 0 0 37392.91 34872.66 3894.90 o 7 0 0 34.52 24.76 78.99 o 8 0 0 55928.75 54848.51 942.17 o 9 0 0 28746.18 28070.46 473.90 o 10 0 0 1536.26 1560.46 124.42 o 11 0 0 17260.94 16507.28 404.75 o 12 0 0 7721.57 7571.02 265.23 o 13 0 0 3214.83 3204.47 183.74 o 14 0 0 14236.13 14416.30 562.76 o 15 0 0 404.36 462.15 126.81 o 1 1 0 33.98 129.65 34.21 o 2 1 0 11955.85 13830.37 202.64 o 3 1 0 112.02 185.98 34.34 o 4 1 0 2535.29 3029.95 103.92 o 5 1 0 38.63 79.06 18.05 o 6 1 0 103.64 115.75 57.50 o 7 1 0 182.31 263.59 47.29 o 8 1 0 358.21 357.17 54.08 o 9 1 0 342.04 260.48 40.84 o 10 1 0 173.44 78.99 39.85 o 11 1 0 2.11 0.00 51.51 o 12 1 0 45.85 83.60 58.09 o 13 1 0 97.74 124.15 58.29 o 14 1 0 12.22 0.00 56.61 o 15 1 0 11.15 161.84 114.92 o 0 2 0 82687.83 87384.75 1191.52 o 1 2 0 20298.44 22340.98 278.38 o 2 2 0 42606.14 45136.65 381.82 o 3 2 0 34667.10 36234.64 460.93 o 4 2 0 31.86 59.82 36.26 o 5 2 0 57376.41 61161.93 623.19 o 6 2 0 18501.21 18029.22 425.72 o 7 2 0 4414.25 4344.11 131.56 o 8 2 0 33103.48 32709.73 528.29 o 9 2 0 14975.95 13985.79 331.37 o 10 2 0 3242.33 3114.86 151.51 o 11 2 0 17592.60 17828.72 387.35 o 12 2 0 3388.78 3262.51 170.01 o 13 2 0 6659.68 6638.38 283.83 o 14 2 0 12331.18 12631.67 498.83 o 15 2 0 1633.44 1622.61 160.67 o 1 3 0 15598.17 17172.31 264.93 o 2 3 0 884.21 849.82 37.72 o 3 3 0 6366.30 7020.26 180.62 o 4 3 0 18486.71 20295.51 364.00 o 5 3 0 1707.02 1539.72 102.64 o 6 3 0 182.54 300.54 142.85 o 7 3 0 3167.09 3254.88 164.49 o 8 3 0 772.20 811.07 100.19 o 9 3 0 1795.26 1633.19 139.75 o 10 3 0 1243.84 1245.41 202.38 o 11 3 0 621.79 647.57 107.87 o 12 3 0 2114.09 1938.04 350.81 o 13 3 0 2500.01 2395.81 195.11 o 14 3 0 343.70 617.21 127.39 o 0 4 0 42626.55 42859.50 773.47 o 1 4 0 8041.41 7808.39 187.95 o 2 4 0 15525.11 15173.48 197.40 o 3 4 0 41726.18 42160.33 392.99 o 4 4 0 217.66 199.85 27.11 o 5 4 0 19722.84 20057.08 331.18 o 6 4 0 19442.47 20518.39 472.96 o 7 4 0 1479.31 1532.95 126.06 o 8 4 0 15093.46 15409.15 397.42 o 9 4 0 6265.12 6846.35 276.17 o 10 4 0 315.05 333.98 87.86 o 11 4 0 18339.51 19133.49 515.94 o 12 4 0 4733.14 5035.99 309.19 o 13 4 0 4692.70 4813.17 277.26 o 14 4 0 9809.36 10433.71 535.49 o 1 5 0 10800.08 10667.10 247.07 o 2 5 0 10251.23 9965.51 205.50 o 3 5 0 97.81 131.87 31.69 o 4 5 0 24212.11 24263.22 396.47 o 5 5 0 7139.69 7449.07 202.80 o 6 5 0 1340.50 1390.88 118.23 o 7 5 0 5143.62 5363.28 226.84 o 8 5 0 1643.29 1738.74 144.03 o 9 5 0 3764.80 4352.70 226.35 o 10 5 0 3654.63 4178.32 330.11 o 11 5 0 116.44 212.15 97.73 o 12 5 0 3299.74 4243.14 413.55 o 13 5 0 2794.54 3478.68 399.17 o 0 6 0 9886.71 9410.75 356.06 o 1 6 0 1394.63 1414.19 98.43 o 2 6 0 10508.84 10384.90 203.40 o 3 6 0 15579.56 15432.30 237.91 o 4 6 0 65.06 134.25 48.01 o 5 6 0 12765.34 12779.66 281.78 o 6 6 0 9904.86 10259.49 360.34 o 7 6 0 549.74 494.20 145.86 o 8 6 0 6557.06 7310.84 479.40 o 9 6 0 1479.65 2131.86 304.58 o 10 6 0 1252.61 1582.97 265.76 o 11 6 0 7074.12 8539.90 588.36 o 12 6 0 1860.10 2360.09 338.90 o 1 7 0 6910.93 6931.58 202.94 o 2 7 0 6747.25 6781.65 200.18 o 3 7 0 1241.88 1309.87 162.91 o 4 7 0 15548.40 15254.40 438.12 o 5 7 0 3143.33 3324.80 213.32 o 6 7 0 3162.48 3175.20 222.25 o 7 7 0 8009.10 8721.79 522.29 o 8 7 0 494.95 894.23 226.08 o 9 7 0 3794.18 3886.86 390.17 o 10 7 0 7305.05 9187.67 614.31 o 11 7 0 41.20 157.44 211.28 o 0 8 0 6180.81 6348.83 339.97 o 1 8 0 418.79 481.29 100.17 o 2 8 0 8043.95 7892.85 426.63 o 3 8 0 6745.29 6542.60 292.23 o 4 8 0 25.98 109.33 79.04 o 5 8 0 5374.62 5332.38 280.64 o 6 8 0 4253.87 4256.71 264.78 o 7 8 0 86.32 78.29 117.11 o 8 8 0 1633.84 1879.62 277.34 o 9 8 0 1114.66 1394.86 272.19 o 1 9 0 6622.52 6601.73 335.79 o 2 9 0 3554.67 3704.63 263.83 o 3 9 0 1758.61 1613.50 255.25 o 4 9 0 7831.72 7789.63 438.21 o 5 9 0 1675.22 1756.12 178.03 o 6 9 0 2651.41 2623.38 440.25 o 7 9 0 7231.29 7732.11 531.52 o 0 10 0 3364.67 3090.66 369.15 o 1 10 0 90.15 270.51 113.68 o 2 10 0 1671.12 2066.66 295.79 o 3 10 0 1547.82 1363.96 161.93 o -15 1 1 9193.04 9349.24 330.96 o -14 1 1 11446.07 11720.11 300.77 o -13 1 1 3.98 94.11 57.32 o -12 1 1 15354.93 15662.31 322.15 o -11 1 1 16561.76 16117.38 268.53 o -10 1 1 1337.34 1275.03 77.65 o -9 1 1 33716.11 34348.10 466.78 o -8 1 1 12842.15 13581.75 313.81 o -7 1 1 12856.88 13312.73 332.84 o -6 1 1 39167.86 40157.55 517.26 o -5 1 1 13193.25 14759.24 262.31 o -4 1 1 16910.82 17769.95 302.92 o -3 1 1 191857.66 212162.03 2313.22 o -2 1 1 3507.15 4096.88 115.87 o -1 1 1 91608.44 100754.17 575.92 o 1 1 1 995.33 1227.77 49.26 o 2 1 1 92605.36 102022.10 965.52 o 3 1 1 3149.66 2730.99 53.52 o 4 1 1 14700.16 15649.77 169.79 o 5 1 1 43731.25 43232.38 341.90 o 6 1 1 12432.09 12263.46 157.96 o 7 1 1 25529.71 24197.28 409.57 o 8 1 1 34802.54 32449.96 532.47 o 9 1 1 602.99 529.57 47.95 o 10 1 1 18383.42 17654.12 275.78 o 11 1 1 11625.83 11143.29 250.04 o 12 1 1 543.70 455.67 88.15 o 13 1 1 14322.25 13970.64 366.61 o 14 1 1 9057.42 8250.73 286.23 o 15 1 1 2806.06 2692.96 226.33 o -15 2 1 145.82 113.25 87.57 o -14 2 1 1497.56 1263.54 143.43 o -13 2 1 786.69 588.39 90.46 o -12 2 1 10.88 0.00 62.85 o -11 2 1 521.06 552.12 81.64 o -10 2 1 274.35 182.21 84.96 o -9 2 1 1278.46 1242.82 123.12 o -8 2 1 39.71 160.27 74.32 o -7 2 1 6606.93 7143.29 240.72 o -6 2 1 1446.16 1510.04 105.67 o -5 2 1 2323.07 2422.63 186.61 o -4 2 1 220.59 165.35 37.96 o -3 2 1 91.84 33.42 50.26 o -2 2 1 231.22 256.66 27.45 o -1 2 1 308.23 365.28 40.75 o 0 2 1 1606.28 1671.29 106.60 o 1 2 1 1493.80 1584.85 54.36 o 3 2 1 848.37 797.80 49.99 o 4 2 1 247.48 358.26 83.33 o 5 2 1 1883.53 1835.95 132.23 o 6 2 1 1292.20 1199.17 55.14 o 7 2 1 116.36 121.12 33.93 o 8 2 1 997.34 861.13 53.25 o 9 2 1 2595.87 2318.65 88.50 o 10 2 1 25.51 42.59 60.32 o 11 2 1 2099.52 1885.41 136.33 o 12 2 1 819.22 863.22 119.75 o 13 2 1 307.09 275.75 89.77 o 14 2 1 766.40 765.46 113.14 o 15 2 1 353.07 421.87 101.02 o -15 3 1 7549.14 7307.35 435.56 o -14 3 1 11959.94 12303.93 450.92 o -13 3 1 30.94 23.50 82.21 o -12 3 1 11002.61 11007.92 394.21 o -11 3 1 8310.31 8457.54 332.05 o -10 3 1 1020.20 1094.96 126.89 o -9 3 1 16013.62 16184.01 344.86 o -8 3 1 8703.65 8672.64 235.56 o -7 3 1 10317.46 10723.44 316.95 o -6 3 1 24266.01 24526.03 459.00 o -5 3 1 4490.74 4212.35 165.76 o -4 3 1 18196.10 18855.03 427.39 o -3 3 1 41891.10 42159.36 439.08 o -2 3 1 10.55 64.63 26.33 o -1 3 1 35714.88 36476.18 831.38 o 0 3 1 26633.50 27619.34 369.98 o 1 3 1 6464.63 6886.67 342.12 o 2 3 1 60152.19 62488.32 477.42 o 3 3 1 18443.24 19774.11 315.51 o 4 3 1 19623.67 20506.49 427.59 o 5 3 1 73720.07 76990.88 1541.36 o 6 3 1 2325.53 2404.10 133.48 o 7 3 1 20802.26 20986.62 426.82 o 8 3 1 25301.41 25678.90 509.43 o 9 3 1 76.94 166.41 73.70 o 10 3 1 13283.90 13365.63 391.31 o 11 3 1 11010.39 11287.09 373.56 o 12 3 1 21.92 108.19 89.12 o 13 3 1 17932.34 18683.44 529.63 o 14 3 1 6422.87 6496.86 317.69 o -14 4 1 747.06 682.00 292.14 o -13 4 1 1890.42 1899.92 189.11 o -12 4 1 1246.53 1387.94 156.36 o -11 4 1 3217.50 3230.16 213.13 o -10 4 1 1850.64 1989.05 168.35 o -9 4 1 354.85 428.71 95.17 o -8 4 1 2425.38 2503.62 165.17 o -7 4 1 4466.04 4554.48 207.46 o -6 4 1 197.95 225.80 92.23 o -5 4 1 15697.26 16318.16 297.95 o -4 4 1 6397.54 6625.76 135.23 o -3 4 1 302.62 298.29 33.64 o 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