#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:08:40 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181907 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/07/2240780.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2240780 _cell_angle_alpha 90.000 _cell_angle_beta 97.129 _cell_angle_gamma 90.000 _cell_length_a 30.6130 _cell_length_b 16.5078 _cell_length_c 21.7975 _exptl_crystal_F_000 4984.00 _reflns_d_resolution_high 0.7493 _cod_data_source_file pj2019Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Quest14AN019_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 940.72 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 52686.05 50938.25 1104.87 o 6 0 0 78422.60 70512.34 1533.42 o 8 0 0 78551.98 75574.63 1657.29 o 10 0 0 780.15 891.70 86.28 o 12 0 0 9187.01 9261.34 253.05 o 14 0 0 29723.54 32157.48 823.30 o 16 0 0 32242.57 31973.00 843.40 o 18 0 0 6066.88 4998.28 244.34 o 20 0 0 1333.70 814.47 109.12 o 22 0 0 5896.45 5785.42 297.92 o 24 0 0 63650.34 66934.88 1670.20 o 26 0 0 108969.53 105709.28 8972.65 o 28 0 0 8022.96 7213.42 380.98 o 30 0 0 11108.75 11596.29 502.08 o 32 0 0 21540.20 21535.76 1169.52 o 34 0 0 153.50 -82.98 187.44 o 36 0 0 10753.49 9732.73 809.67 o 38 0 0 22341.29 24323.93 954.19 o 3 1 0 107031.92 113502.23 11681.02 o 5 1 0 61830.24 64316.40 2138.92 o 7 1 0 24328.49 26271.29 593.25 o 9 1 0 5464.93 5211.68 158.37 o 11 1 0 29202.24 28521.70 653.35 o 13 1 0 24968.62 23849.98 450.80 o 15 1 0 29.24 8.86 47.84 o 17 1 0 34414.02 35197.39 652.04 o 19 1 0 1478.26 1529.45 92.29 o 21 1 0 4707.55 5129.42 190.19 o 23 1 0 5597.68 5410.09 207.79 o 25 1 0 11421.08 11458.35 327.40 o 27 1 0 7664.88 8180.65 686.56 o 29 1 0 15016.74 15798.11 429.40 o 31 1 0 5346.67 4529.70 259.95 o 33 1 0 182.90 45.96 143.52 o 35 1 0 1408.69 1163.44 177.05 o 37 1 0 16706.81 16205.43 562.52 o 39 1 0 21009.47 18869.71 872.29 o 2 2 0 30492.67 31711.24 514.81 o 4 2 0 8845.28 8268.83 323.25 o 6 2 0 17832.21 18507.92 563.14 o 8 2 0 69075.99 72920.69 2594.28 o 10 2 0 217827.97 228744.30 5069.21 o 12 2 0 15453.04 15899.51 324.94 o 14 2 0 5443.65 4145.13 277.47 o 16 2 0 14213.96 12127.91 330.97 o 18 2 0 1304.71 1599.43 116.81 o 20 2 0 10.31 54.96 42.78 o 22 2 0 9038.63 8448.58 228.41 o 24 2 0 49116.85 50120.79 830.01 o 26 2 0 26077.82 26998.46 609.04 o 28 2 0 18858.10 19506.29 486.20 o 30 2 0 26072.36 26605.50 617.39 o 32 2 0 3610.32 2674.56 209.32 o 34 2 0 3469.09 2479.64 203.14 o 36 2 0 740.45 453.08 195.89 o 38 2 0 5975.49 4148.61 752.85 o 1 3 0 11794.34 11227.05 231.37 o 3 3 0 255656.86 268934.91 4050.18 o 5 3 0 18095.50 18382.82 341.79 o 7 3 0 56198.87 59448.94 2496.05 o 9 3 0 55083.59 58126.47 1714.03 o 11 3 0 52984.49 57388.88 1228.80 o 13 3 0 184094.36 190210.08 3373.11 o 15 3 0 17394.79 16927.67 430.56 o 17 3 0 7344.60 6025.84 192.60 o 19 3 0 171.69 163.43 62.88 o 21 3 0 1797.89 1876.89 191.36 o 23 3 0 11863.20 11153.76 279.87 o 25 3 0 1136.06 959.92 145.90 o 27 3 0 40954.67 41433.66 739.21 o 29 3 0 29327.26 29449.88 662.78 o 31 3 0 88.92 -78.62 107.41 o 33 3 0 105.20 -84.71 138.26 o 35 3 0 10251.45 9729.26 603.87 o 37 3 0 2108.22 1741.00 360.85 o 39 3 0 21871.38 21274.66 933.95 o 0 4 0 9524.26 8570.18 435.61 o 2 4 0 2737.43 2957.03 117.44 o 4 4 0 29698.22 28700.61 514.33 o 6 4 0 11425.32 11720.38 257.45 o 8 4 0 295631.66 311587.03 7476.67 o 10 4 0 429164.47 467408.59 12509.42 o 12 4 0 61122.28 65631.27 1824.74 o 14 4 0 125290.49 128667.96 2504.74 o 16 4 0 228010.55 238427.30 4238.57 o 18 4 0 56152.63 55647.51 979.71 o 20 4 0 144.16 193.12 61.47 o 22 4 0 14785.39 14259.19 367.80 o 24 4 0 1920.09 1311.75 122.65 o 26 4 0 7334.85 6933.59 317.11 o 28 4 0 164.05 193.03 87.71 o 30 4 0 1462.61 896.57 131.55 o 32 4 0 61.09 -51.20 152.63 o 34 4 0 8974.48 8382.53 384.08 o 36 4 0 31177.53 30111.17 977.30 o 38 4 0 14.36 -354.94 354.94 o 1 5 0 54283.95 53801.54 1278.50 o 3 5 0 119215.21 120403.46 1886.55 o 5 5 0 6399.38 5942.09 210.77 o 7 5 0 221627.97 238729.48 3624.40 o 9 5 0 889.06 716.83 94.85 o 11 5 0 21.00 85.50 43.24 o 13 5 0 11792.17 12710.74 310.35 o 15 5 0 39375.71 43009.31 918.14 o 17 5 0 5990.86 4898.63 217.27 o 19 5 0 29834.96 30290.70 720.66 o 21 5 0 18.79 18.09 65.08 o 23 5 0 1062.21 709.60 84.20 o 25 5 0 13522.53 12055.39 318.97 o 27 5 0 7081.81 6851.40 263.73 o 29 5 0 8916.40 8591.45 280.29 o 31 5 0 1129.64 802.42 119.76 o 33 5 0 2099.39 1645.20 179.67 o 35 5 0 207.87 108.62 176.47 o 37 5 0 5562.10 5163.67 393.83 o 39 5 0 5416.03 3465.95 842.81 o 0 6 0 174169.89 181813.53 3977.26 o 2 6 0 26934.35 25446.95 705.28 o 4 6 0 3461.31 3050.68 141.34 o 6 6 0 206274.84 221136.73 3387.56 o 8 6 0 52612.29 53327.09 924.90 o 10 6 0 18131.00 16516.38 371.32 o 12 6 0 77.68 136.71 64.39 o 14 6 0 53796.17 55612.64 980.11 o 16 6 0 86658.88 87920.12 2175.70 o 18 6 0 5081.62 4908.17 267.19 o 20 6 0 1000.27 841.12 93.25 o 22 6 0 89752.91 91866.32 2316.85 o 24 6 0 24009.46 24326.63 565.20 o 26 6 0 1432.35 976.20 109.83 o 28 6 0 2231.69 2038.40 150.80 o 30 6 0 1128.09 795.61 142.15 o 32 6 0 13134.72 13222.21 384.52 o 34 6 0 1545.81 1100.38 160.78 o 36 6 0 6028.59 4462.43 426.83 o 38 6 0 8139.45 6483.08 657.57 o 1 7 0 16627.43 14914.25 408.06 o 3 7 0 107445.27 109254.48 2736.78 o 5 7 0 9259.19 7948.96 241.33 o 7 7 0 235.52 138.01 49.75 o 9 7 0 11.63 -28.46 48.87 o 11 7 0 994.65 1160.73 106.81 o 13 7 0 2421.14 2241.43 134.80 o 15 7 0 247.88 253.64 69.71 o 17 7 0 22146.24 22509.40 600.21 o 19 7 0 63616.27 65904.95 1385.36 o 21 7 0 6402.79 6377.85 304.59 o 23 7 0 26526.59 27377.85 735.32 o 25 7 0 6.14 -119.59 119.59 o 27 7 0 30857.33 30877.22 701.53 o 29 7 0 32841.54 34720.68 704.99 o 31 7 0 14.67 -92.75 125.48 o 33 7 0 221.23 -33.80 247.40 o 35 7 0 17915.87 17335.69 500.65 o 37 7 0 7222.62 5465.06 548.76 o 0 8 0 466151.38 483112.28 10298.48 o 2 8 0 195170.70 189579.34 4187.78 o 4 8 0 41.04 214.65 79.52 o 6 8 0 136689.72 132309.66 2124.93 o 8 8 0 45083.62 43321.13 806.28 o 10 8 0 21905.41 23763.91 510.81 o 12 8 0 3537.06 3520.97 178.54 o 14 8 0 4011.12 4427.09 193.34 o 16 8 0 5181.28 5259.70 217.35 o 18 8 0 1639.48 911.41 213.07 o 20 8 0 46126.59 48290.21 1408.96 o 22 8 0 65.57 -45.10 116.13 o 24 8 0 58864.09 61680.20 1380.84 o 26 8 0 24935.20 25844.13 861.81 o 28 8 0 8477.34 8964.58 350.79 o 30 8 0 23768.33 24121.53 554.76 o 32 8 0 57281.92 59012.55 1068.19 o 34 8 0 264.61 -61.46 168.91 o 36 8 0 30723.18 29863.93 984.83 o 1 9 0 8746.45 8496.72 273.29 o 3 9 0 70459.74 70362.15 1726.21 o 5 9 0 14248.70 15622.82 698.07 o 7 9 0 47049.13 45555.37 857.52 o 9 9 0 38980.84 40499.83 781.30 o 11 9 0 6065.42 6769.98 241.42 o 13 9 0 6212.36 6877.45 245.99 o 15 9 0 267.35 265.60 80.64 o 17 9 0 12.79 -62.45 73.74 o 19 9 0 17965.33 19487.44 586.58 o 21 9 0 63.11 176.83 101.13 o 23 9 0 1937.28 1965.72 250.00 o 25 9 0 3778.39 3675.16 291.77 o 27 9 0 8604.93 9317.01 444.38 o 29 9 0 14151.10 14770.29 570.77 o 31 9 0 7973.33 8547.48 392.02 o 33 9 0 10411.82 10191.23 827.49 o 35 9 0 1185.26 748.12 539.78 o 0 10 0 59898.39 58147.79 1515.79 o 2 10 0 101590.40 100963.92 1709.55 o 4 10 0 63910.83 66121.83 2078.62 o 6 10 0 31659.33 32396.29 752.82 o 8 10 0 81530.19 81537.73 1414.35 o 10 10 0 28092.39 28496.87 611.40 o 12 10 0 115.04 172.74 76.98 o 14 10 0 1399.55 1169.47 135.32 o 16 10 0 5457.22 5941.00 248.93 o 18 10 0 31382.06 33035.17 712.93 o 20 10 0 5704.67 5648.74 321.15 o 22 10 0 26442.16 28901.76 798.91 o 24 10 0 51617.34 54770.84 1295.27 o 26 10 0 4670.86 4219.25 343.60 o 28 10 0 239.44 25.60 191.38 o 30 10 0 8504.14 9325.11 361.24 o 32 10 0 6912.75 6761.10 507.55 o 34 10 0 1.32 -102.39 263.29 o 36 10 0 7106.48 5066.35 899.63 o 1 11 0 4109.37 4046.96 214.31 o 3 11 0 25242.62 24929.32 573.82 o 5 11 0 11065.68 10545.93 451.66 o 7 11 0 23020.28 23898.61 750.62 o 9 11 0 14668.82 15934.42 421.85 o 11 11 0 6088.51 5984.70 246.22 o 13 11 0 18226.63 17895.93 458.73 o 15 11 0 15355.71 15628.62 430.13 o 17 11 0 7622.03 6783.09 468.09 o 19 11 0 44370.44 46118.09 1204.19 o 21 11 0 1646.69 1641.01 186.55 o 23 11 0 17192.86 18684.27 808.08 o 25 11 0 13131.84 14087.82 652.36 o 27 11 0 27050.42 29328.35 879.72 o 29 11 0 33501.77 34472.75 1001.71 o 31 11 0 400.42 229.60 177.84 o 33 11 0 6342.44 5670.56 424.55 o 35 11 0 88.29 -625.01 833.34 o 0 12 0 2006.27 1656.17 411.94 o 2 12 0 2474.08 2572.02 205.06 o 4 12 0 2765.21 2790.05 229.41 o 6 12 0 2770.99 2817.57 267.85 o 8 12 0 119919.01 121462.41 2845.53 o 10 12 0 46949.75 46048.00 912.01 o 12 12 0 6801.91 7352.07 300.71 o 14 12 0 24269.12 24254.16 579.90 o 16 12 0 195455.50 205591.31 3305.07 o 18 12 0 26198.90 27460.48 692.99 o 20 12 0 14786.15 15841.59 757.00 o 22 12 0 40292.77 43842.40 1107.35 o 24 12 0 304.62 556.83 176.65 o 26 12 0 13303.92 13613.66 585.73 o 28 12 0 1589.27 941.83 284.09 o 30 12 0 997.01 694.15 267.33 o 32 12 0 100.56 297.69 247.34 o 1 13 0 2892.04 3382.83 226.43 o 3 13 0 701.34 520.12 107.97 o 5 13 0 698.64 619.51 133.18 o 7 13 0 20032.60 19750.30 692.93 o 9 13 0 17679.02 17639.56 641.79 o 11 13 0 155.22 328.10 200.10 o 13 13 0 2184.90 2102.05 213.23 o 15 13 0 4035.14 3977.89 336.25 o 17 13 0 35436.42 35700.12 780.49 o 19 13 0 8037.43 8113.99 352.45 o 21 13 0 401.99 102.81 158.94 o 23 13 0 5827.06 4869.88 388.77 o 25 13 0 5667.26 5741.72 976.12 o 27 13 0 759.91 311.96 495.39 o 29 13 0 2441.80 3653.18 648.68 o 31 13 0 498.30 1087.38 537.52 o 0 14 0 26907.76 26622.19 1666.69 o 2 14 0 481.31 465.41 116.35 o 4 14 0 10721.21 10794.98 387.41 o 6 14 0 27346.21 27762.53 760.84 o 8 14 0 79418.07 82240.12 2062.75 o 10 14 0 55094.02 58287.66 1678.91 o 12 14 0 2.70 14.70 127.64 o 14 14 0 11883.35 12697.34 416.13 o 16 14 0 37210.79 38568.87 834.96 o 18 14 0 41746.39 42708.95 911.97 o 20 14 0 1648.19 1257.90 217.81 o 22 14 0 1141.43 1112.87 222.46 o 24 14 0 893.18 197.46 399.21 o 26 14 0 2147.13 1644.81 267.15 o 28 14 0 598.51 223.05 327.12 o 30 14 0 3151.13 1894.59 748.12 o 1 15 0 2388.81 1910.96 282.94 o 3 15 0 3597.28 3799.07 279.00 o 5 15 0 2019.12 1496.95 189.99 o 7 15 0 411.12 28.07 117.48 o 9 15 0 12989.20 12924.55 1065.35 o 11 15 0 2702.88 2109.70 258.92 o 13 15 0 24809.02 26277.34 1046.41 o 15 15 0 6194.64 6796.35 426.05 o 17 15 0 21843.60 22714.06 606.46 o 19 15 0 21264.02 21807.32 608.09 o 21 15 0 3047.97 3263.41 306.74 o 23 15 0 10854.02 10751.15 597.03 o 25 15 0 2775.08 1703.81 290.59 o 27 15 0 4131.51 2707.88 672.36 o 29 15 0 17077.56 14136.39 1228.49 o 0 16 0 96701.39 96300.16 2935.64 o 2 16 0 48223.61 47717.68 1034.98 o 4 16 0 5913.45 5454.26 391.45 o 6 16 0 27734.18 28451.44 736.97 o 8 16 0 1855.33 1567.09 161.46 o 10 16 0 6121.84 6949.00 440.58 o 12 16 0 17880.38 19035.96 707.85 o 14 16 0 3974.48 3251.37 397.73 o 16 16 0 1132.15 959.63 328.86 o 18 16 0 1355.47 1050.50 183.16 o 20 16 0 7209.60 7570.37 527.40 o 22 16 0 223.99 426.76 272.86 o 24 16 0 34597.33 37734.67 1126.91 o 26 16 0 31726.64 33105.98 1488.04 o 1 17 0 10204.45 9682.05 425.75 o 3 17 0 884.13 876.99 164.43 o 5 17 0 21528.90 20705.22 603.66 o 7 17 0 11128.44 11336.09 479.97 o 9 17 0 20614.76 21000.99 601.00 o 11 17 0 2465.80 2815.59 332.18 o 13 17 0 11051.16 11410.29 560.82 o 15 17 0 33.87 211.25 355.12 o 17 17 0 56.80 10.20 215.70 o 19 17 0 180.24 377.68 271.53 o 21 17 0 749.59 710.58 294.69 o 23 17 0 882.65 1309.17 493.92 o 25 17 0 760.41 883.02 534.70 o 0 18 0 73634.70 77178.71 2111.42 o 2 18 0 33794.02 35159.81 852.61 o 4 18 0 2172.65 1831.08 204.46 o 6 18 0 17155.13 16560.48 554.10 o 8 18 0 12963.24 12274.22 614.86 o 10 18 0 9028.57 10199.28 452.21 o 12 18 0 2101.39 1810.66 246.34 o 14 18 0 9347.65 9103.78 1311.57 o 16 18 0 14916.35 14734.93 683.49 o 18 18 0 1255.38 1202.67 426.14 o 20 18 0 1510.71 1695.10 435.61 o 1 19 0 10142.31 9770.44 486.36 o 3 19 0 13904.33 14266.71 552.72 o 5 19 0 285.48 175.56 213.90 o 7 19 0 395.20 466.26 192.86 o 9 19 0 13369.62 13989.72 675.33 o 11 19 0 223.71 511.88 262.44 o 13 19 0 15254.30 14066.04 714.09 o 15 19 0 125.84 151.52 416.67 o 17 19 0 1540.82 999.11 374.06 o 0 20 0 1.79 120.37 421.41 o 2 20 0 1255.22 623.38 243.98 o 4 20 0 2511.67 2214.47 252.72 o 6 20 0 2442.64 2198.87 332.38 o 8 20 0 3490.74 3849.20 348.25 o 10 20 0 33965.91 34656.14 1538.85 o 12 20 0 7203.53 5312.16 397.13 o 14 20 0 29647.76 29094.35 1087.74 o 16 20 0 42020.46 39034.59 2405.33 o 1 21 0 706.09 487.31 265.55 o 3 21 0 10486.29 8970.92 682.73 o 5 21 0 970.40 1544.89 356.68 o 7 21 0 5.00 217.46 394.99 o 9 21 0 11.57 38.82 373.12 o 11 21 0 35.81 62.26 387.59 o 0 22 0 11.61 -359.85 587.13 o 2 22 0 199.11 82.41 577.66 o -39 1 1 27.63 -441.85 464.02 o -37 1 1 26619.32 26450.53 697.57 o -35 1 1 12778.52 12491.82 443.08 o -33 1 1 2000.62 1490.28 188.63 o -31 1 1 6388.58 6406.27 287.04 o -29 1 1 42497.65 44932.05 897.70 o -27 1 1 6991.70 7414.95 408.69 o -25 1 1 6706.05 6841.86 247.96 o -23 1 1 15348.49 15494.47 384.52 o -21 1 1 2617.78 2435.92 137.95 o -19 1 1 67.67 133.05 41.23 o -17 1 1 209.66 52.41 35.61 o -15 1 1 19913.79 19767.20 363.89 o -13 1 1 316.62 60.06 28.71 o -11 1 1 15404.95 14569.36 302.54 o -9 1 1 54206.96 60391.45 1478.94 o -7 1 1 731888.50 834560.75 16377.71 o -5 1 1 57503.33 59975.22 933.83 o -3 1 1 274373.16 288364.81 6167.00 o 3 1 1 12860.44 11869.79 291.23 o 5 1 1 5155.28 4533.60 150.55 o 7 1 1 55156.12 55779.18 1009.61 o 9 1 1 19660.10 17527.52 375.32 o 11 1 1 2957.06 2898.45 106.28 o 13 1 1 1832.09 1498.75 99.05 o 15 1 1 15470.28 16220.43 341.98 o 17 1 1 106730.22 109627.23 1744.68 o 19 1 1 91487.09 92066.41 1502.00 o 21 1 1 123752.65 129453.85 2077.21 o 23 1 1 58803.90 61881.92 1095.78 o 25 1 1 49453.86 51969.01 963.03 o 27 1 1 143414.47 148618.41 3145.12 o 29 1 1 6436.64 6209.35 261.43 o 31 1 1 8943.50 8793.07 328.85 o 33 1 1 7383.73 7005.18 318.53 o 35 1 1 1960.31 1610.57 171.37 o 37 1 1 6365.52 5091.73 395.01 o 39 1 1 1297.21 368.31 279.09 o -40 2 1 1204.87 445.08 719.71 o -38 2 1 10398.07 9888.15 492.18 o -36 2 1 483.09 361.87 189.43 o -34 2 1 19173.84 17239.50 505.45 o -32 2 1 14174.72 14342.31 433.20 o -30 2 1 811.46 553.83 117.92 o -28 2 1 31298.50 32603.26 701.71 o -26 2 1 31306.74 32711.04 717.29 o -24 2 1 1314.55 1401.64 103.63 o -22 2 1 4846.64 4891.30 180.44 o -20 2 1 11181.20 11149.05 261.92 o -18 2 1 27743.28 26983.49 481.27 o -16 2 1 147875.77 147128.48 2402.09 o -14 2 1 73419.88 81896.71 1530.16 o -12 2 1 33978.89 30990.13 630.16 o -10 2 1 38224.10 41173.35 1799.37 o -8 2 1 47415.25 50268.82 1131.75 o -6 2 1 155702.75 166618.56 2911.39 o -4 2 1 135939.06 134514.81 2034.79 o -2 2 1 203020.84 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