#------------------------------------------------------------------------------ #$Date: 2021-03-03 12:46:08 +0200 (Wed, 03 Mar 2021) $ #$Revision: 262400 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/07/1560799.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_1560799 _cell_angle_alpha 90.000 _cell_angle_beta 122.157 _cell_angle_gamma 90.000 _cell_length_a 28.1775 _cell_length_b 14.0057 _cell_length_c 25.8912 _exptl_crystal_F_000 4616.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file 2.fcf _cod_data_source_block 2 _shelx_title ' CF solution in C2/c New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1201.25 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 1239572.37 1935941.38 252701.31 o 8 0 0 36448.79 75980.85 889.69 o 10 0 0 773137.56 1320376.13 33053.83 o 12 0 0 32430.89 51129.61 1060.93 o 14 0 0 151085.47 159826.73 2288.59 o 18 0 0 655.95 562.19 190.60 o 20 0 0 6334.10 4653.78 280.56 o 22 0 0 11356.45 11264.07 732.83 o 24 0 0 4890.95 6272.77 416.87 o 26 0 0 6820.21 7522.77 569.50 o 28 0 0 533.69 466.73 180.19 o 5 1 0 6663.63 10750.80 235.03 o 7 1 0 32756.98 61566.79 737.88 o 9 1 0 63675.71 91762.30 902.32 o 11 1 0 28867.19 59861.05 814.55 o 15 1 0 58967.41 97619.23 1000.65 o 17 1 0 9852.66 10758.62 263.43 o 19 1 0 4423.38 3921.01 174.04 o 21 1 0 127.46 138.24 137.46 o 23 1 0 3012.23 3227.54 186.23 o 25 1 0 2431.09 2501.62 177.19 o 27 1 0 2404.87 2938.00 167.77 o 2 2 0 65962.99 84164.76 5585.71 o 4 2 0 229187.66 201978.75 6806.00 o 6 2 0 82107.84 73158.32 1110.03 o 8 2 0 1087.14 329.82 117.79 o 10 2 0 315082.97 435527.34 7985.26 o 12 2 0 22790.82 16816.53 295.69 o 14 2 0 86442.20 76356.29 1164.00 o 16 2 0 7385.24 10226.65 256.30 o 18 2 0 5023.12 5752.66 214.56 o 20 2 0 6506.82 6136.82 216.18 o 22 2 0 14263.71 16182.25 523.35 o 24 2 0 13003.00 12993.42 478.11 o 26 2 0 3159.65 3727.29 244.99 o 28 2 0 1097.02 510.71 134.85 o 3 3 0 112022.24 136181.03 903.31 o 7 3 0 16631.17 14123.98 234.88 o 9 3 0 238699.92 285881.31 3633.80 o 11 3 0 14828.21 20064.03 558.24 o 13 3 0 166147.22 185810.27 2635.48 o 15 3 0 11893.15 8341.20 255.04 o 17 3 0 47593.12 49414.15 718.64 o 19 3 0 61197.32 61282.18 839.14 o 21 3 0 23861.77 25348.06 775.78 o 23 3 0 50073.67 53579.34 2074.58 o 25 3 0 724.02 420.84 154.19 o 27 3 0 3573.31 4966.50 220.70 o 2 4 0 154491.55 120485.02 1221.80 o 6 4 0 92845.27 190343.92 1649.64 o 8 4 0 131134.83 154964.59 1398.53 o 10 4 0 38459.16 69842.76 706.68 o 12 4 0 170615.11 207113.59 2848.93 o 14 4 0 290.25 183.55 120.29 o 16 4 0 22828.88 28494.46 417.85 o 18 4 0 7179.73 7757.94 246.80 o 20 4 0 5108.55 5194.65 209.83 o 22 4 0 4629.24 4986.05 190.66 o 24 4 0 11726.27 11519.39 776.23 o 26 4 0 1292.84 1537.47 196.06 o 1 5 0 184013.98 297603.97 2305.73 o 3 5 0 43890.62 19788.58 496.43 o 5 5 0 31.87 246.63 102.51 o 9 5 0 41634.37 18589.96 338.81 o 11 5 0 28787.28 30451.75 462.35 o 13 5 0 42834.02 30871.05 312.57 o 15 5 0 1231.10 2048.12 134.98 o 17 5 0 10366.79 9375.48 361.48 o 21 5 0 7986.68 7774.25 244.53 o 23 5 0 8967.67 9137.03 494.09 o 25 5 0 30.57 -197.41 157.68 o 27 5 0 4713.56 4398.22 218.70 o 0 6 0 2457.28 5768.54 400.31 o 2 6 0 258137.55 267805.47 2902.04 o 4 6 0 34931.95 12862.20 244.58 o 6 6 0 108762.01 136236.42 1277.79 o 8 6 0 89649.38 72512.66 876.77 o 10 6 0 17561.70 19266.85 292.01 o 12 6 0 103184.31 112569.16 857.38 o 14 6 0 5946.65 6430.50 302.17 o 16 6 0 14517.40 13446.83 586.92 o 18 6 0 14072.19 13924.63 392.69 o 20 6 0 134.32 67.21 108.39 o 22 6 0 5010.60 5249.33 216.25 o 24 6 0 1132.42 1395.28 224.89 o 26 6 0 75.98 143.83 151.74 o 1 7 0 222066.38 318413.81 3630.90 o 3 7 0 90591.77 142830.56 1220.74 o 5 7 0 7115.27 4663.00 180.62 o 7 7 0 46430.16 50884.18 640.06 o 9 7 0 11876.89 13812.04 238.92 o 11 7 0 84946.87 68441.69 946.82 o 13 7 0 2122.54 1017.30 135.90 o 15 7 0 15360.75 11930.41 401.71 o 17 7 0 17324.93 19302.52 527.21 o 19 7 0 2787.66 2931.68 213.91 o 21 7 0 18767.55 20544.11 422.70 o 23 7 0 282.63 466.24 196.30 o 25 7 0 5636.72 7717.68 507.63 o 2 8 0 8688.79 2926.99 154.98 o 4 8 0 21007.60 26148.09 348.48 o 6 8 0 26803.92 37988.31 452.73 o 8 8 0 6562.20 6434.61 304.79 o 12 8 0 11063.10 11089.55 328.74 o 14 8 0 1196.08 1519.23 162.97 o 16 8 0 2776.93 3333.61 199.55 o 18 8 0 4857.54 4473.20 271.23 o 20 8 0 446.39 309.96 133.52 o 22 8 0 148.63 6.46 144.72 o 24 8 0 165.21 531.54 149.03 o 1 9 0 70146.09 68409.24 790.73 o 3 9 0 7732.49 7440.97 238.59 o 5 9 0 14638.69 11960.79 244.30 o 7 9 0 37928.04 37436.68 331.29 o 9 9 0 65.74 -67.44 106.69 o 11 9 0 111743.98 101602.35 2495.69 o 13 9 0 807.48 1218.78 115.59 o 15 9 0 27983.52 24994.08 1182.86 o 17 9 0 10098.66 10065.58 263.27 o 19 9 0 3688.09 3781.41 272.76 o 21 9 0 25177.52 27625.88 844.30 o 23 9 0 329.85 -4.81 132.45 o 0 10 0 11731.73 12809.46 361.45 o 2 10 0 57506.11 64143.40 747.85 o 4 10 0 4629.98 2442.33 156.19 o 6 10 0 16790.43 16235.86 252.92 o 8 10 0 10293.54 7096.39 210.28 o 10 10 0 458.08 330.61 116.61 o 12 10 0 3974.36 3296.49 137.80 o 14 10 0 351.20 392.44 180.27 o 16 10 0 100.74 89.31 131.12 o 18 10 0 1525.71 1138.69 153.49 o 20 10 0 717.08 644.07 143.46 o 22 10 0 175.71 101.15 182.15 o 1 11 0 26016.97 24398.20 392.31 o 3 11 0 11569.91 13202.42 246.21 o 5 11 0 10081.81 10183.66 315.00 o 7 11 0 6169.07 6448.09 196.39 o 9 11 0 9248.44 9960.90 206.97 o 11 11 0 25563.12 25943.32 453.37 o 13 11 0 5826.98 6505.08 234.79 o 15 11 0 7311.75 7145.80 228.51 o 17 11 0 1005.89 1057.43 142.09 o 19 11 0 39.92 -21.64 163.67 o 21 11 0 3618.88 3940.08 248.81 o 0 12 0 1376.90 1179.20 191.22 o 2 12 0 62632.83 57569.58 661.65 o 4 12 0 13893.79 13925.26 248.60 o 6 12 0 5132.20 4157.87 178.45 o 8 12 0 25587.55 24569.78 349.96 o 10 12 0 579.32 684.56 107.27 o 12 12 0 10579.92 9576.95 305.83 o 14 12 0 461.89 410.87 124.51 o 16 12 0 1678.55 2045.95 204.65 o 18 12 0 337.19 324.19 176.17 o 1 13 0 14996.03 14942.36 446.01 o 3 13 0 11512.40 12059.67 349.42 o 5 13 0 318.63 390.07 130.93 o 7 13 0 1314.60 1167.88 132.50 o 9 13 0 3063.70 3557.56 203.83 o 11 13 0 319.24 177.35 135.14 o 13 13 0 16853.67 18217.07 316.15 o 15 13 0 315.85 -2.74 169.99 o 17 13 0 400.05 660.95 175.17 o 0 14 0 1666.70 1940.52 219.91 o 2 14 0 6946.89 6809.14 254.78 o 4 14 0 677.50 828.01 129.86 o 6 14 0 361.87 286.86 115.42 o 8 14 0 4797.97 4117.60 231.87 o 10 14 0 4356.28 3721.63 232.54 o 12 14 0 2578.79 3022.13 220.11 o 14 14 0 2001.33 2529.37 554.67 o 1 15 0 1194.02 1279.78 143.14 o 3 15 0 6689.78 5965.05 227.18 o 5 15 0 75.64 51.67 124.69 o 7 15 0 270.39 193.80 147.90 o 9 15 0 1742.49 2073.92 183.92 o 11 15 0 90.50 283.98 171.50 o 0 16 0 12380.42 14018.56 456.02 o 2 16 0 1267.13 1166.50 134.07 o 4 16 0 3275.49 4121.18 285.92 o 6 16 0 418.79 414.70 148.63 o -27 1 1 766.10 755.43 144.69 o -25 1 1 8740.98 9452.29 364.98 o -23 1 1 6009.11 7020.55 247.94 o -21 1 1 47366.18 51749.60 710.62 o -19 1 1 20991.34 17426.10 294.41 o -13 1 1 100680.45 113624.68 976.68 o -11 1 1 7732.18 3624.90 178.64 o -9 1 1 582560.06 691585.31 6173.66 o -5 1 1 224842.86 240702.97 2354.10 o 5 1 1 614655.81 961482.00 12440.27 o 7 1 1 112287.22 156086.23 2385.58 o 9 1 1 71812.93 103841.41 769.29 o 11 1 1 417532.13 573499.50 6608.05 o 15 1 1 115838.02 121953.73 1123.92 o 17 1 1 1972.72 4170.18 183.17 o 19 1 1 19810.27 22277.89 388.03 o 21 1 1 8960.84 11765.56 297.57 o 23 1 1 8008.36 9080.53 267.21 o 25 1 1 2707.81 3354.70 302.72 o 27 1 1 2501.20 3711.43 179.89 o -28 2 1 3151.71 3773.91 192.50 o -26 2 1 3116.53 3895.58 193.56 o -24 2 1 13683.41 14033.49 477.25 o -22 2 1 32251.09 32692.42 1234.31 o -20 2 1 17120.13 18745.98 302.24 o -18 2 1 73281.54 82722.18 1007.29 o -16 2 1 43553.38 40372.95 551.34 o -14 2 1 53635.55 54634.75 925.87 o -12 2 1 117373.82 112900.80 1677.58 o -10 2 1 54830.59 114936.91 1969.26 o -8 2 1 151555.13 172976.42 2180.16 o -4 2 1 110019.27 182072.11 850.22 o -2 2 1 73046.56 71088.16 8779.52 o 0 2 1 5890.05 4414.77 1563.44 o 4 2 1 43296.63 41037.11 1662.31 o 8 2 1 69087.80 141860.45 2127.74 o 10 2 1 169525.44 293950.72 3925.94 o 12 2 1 15122.92 19640.21 379.44 o 14 2 1 66038.71 55418.44 774.09 o 16 2 1 20969.06 22935.29 387.15 o 18 2 1 20014.33 17562.23 293.68 o 20 2 1 15558.63 16633.43 290.61 o 22 2 1 9917.16 9482.10 400.36 o 24 2 1 8548.25 9857.49 440.72 o 26 2 1 1758.43 1824.87 165.67 o -27 3 1 13.46 77.82 128.27 o -25 3 1 377.38 567.51 148.33 o -23 3 1 13870.20 13624.67 574.69 o -21 3 1 19326.47 19961.68 585.48 o -19 3 1 31154.84 33154.86 452.96 o -17 3 1 9371.78 10586.92 253.37 o -15 3 1 13589.89 18332.67 294.82 o -13 3 1 40737.58 53101.73 842.85 o -11 3 1 64744.21 54227.23 764.35 o -9 3 1 143048.50 184787.33 2505.27 o -7 3 1 134758.67 161523.39 1407.81 o -3 3 1 2686.70 4565.39 135.51 o -1 3 1 303050.94 513442.50 4201.71 o 1 3 1 8651.81 14201.20 201.31 o 3 3 1 100333.41 33768.57 261.09 o 7 3 1 629.09 245.69 92.44 o 9 3 1 10338.89 7092.37 217.47 o 11 3 1 72737.17 98991.49 1367.13 o 13 3 1 32284.54 17599.13 335.27 o 15 3 1 9960.45 5537.22 200.10 o 17 3 1 827.80 189.13 125.84 o 19 3 1 4427.79 4808.55 207.70 o 21 3 1 9120.88 9597.68 346.48 o 23 3 1 6497.52 7551.98 527.73 o 25 3 1 6541.98 6040.48 340.96 o 27 3 1 3486.05 4035.91 383.05 o -28 4 1 2165.57 3103.59 304.49 o -26 4 1 7980.96 7626.85 424.92 o -24 4 1 204.10 218.16 133.98 o -22 4 1 58000.55 58835.45 2259.44 o -20 4 1 8285.68 9551.76 266.86 o -18 4 1 45918.82 40080.78 553.04 o -16 4 1 17647.28 13414.97 260.10 o -14 4 1 11707.16 9579.99 244.39 o -12 4 1 210458.73 244942.41 2483.42 o -10 4 1 555.36 679.24 118.86 o -8 4 1 373827.03 524310.81 3642.13 o -4 4 1 20643.70 17677.30 253.05 o -2 4 1 42075.33 23115.79 262.26 o 0 4 1 50667.16 72894.13 1397.11 o 2 4 1 150390.48 189910.59 1779.47 o 4 4 1 46762.64 29444.16 333.06 o 6 4 1 353.71 148.98 104.35 o 12 4 1 1266.81 2454.87 141.52 o 14 4 1 122275.99 121094.94 1831.25 o 16 4 1 11268.59 12468.63 352.91 o 18 4 1 20129.34 17729.97 652.75 o 20 4 1 22525.41 23407.10 498.71 o 22 4 1 1674.99 1388.21 156.13 o 24 4 1 21298.01 21887.31 1499.38 o 26 4 1 818.87 693.32 207.27 o -27 5 1 127.12 509.92 152.48 o -25 5 1 20.70 316.61 126.65 o -23 5 1 6133.85 5785.22 415.71 o -21 5 1 9313.24 9491.65 427.30 o -19 5 1 8857.50 7486.78 323.89 o -17 5 1 1919.12 1026.97 150.70 o -15 5 1 16469.81 18728.73 279.88 o -13 5 1 8150.25 15712.45 275.25 o -11 5 1 185695.30 230912.83 1603.84 o -7 5 1 278913.63 350165.06 3173.77 o -5 5 1 35910.39 17197.61 286.61 o -3 5 1 100915.62 91705.82 960.66 o -1 5 1 450059.16 490871.03 3384.66 o 3 5 1 263578.84 203505.06 1498.14 o 5 5 1 80601.21 106209.15 993.19 o 7 5 1 89866.07 62727.70 749.94 o 9 5 1 121097.29 136875.69 1467.08 o 11 5 1 2141.78 2366.66 137.69 o 13 5 1 82050.09 78300.52 1108.33 o 15 5 1 2070.04 2262.13 135.40 o 17 5 1 15359.79 13120.46 423.04 o 19 5 1 925.50 775.88 139.78 o 21 5 1 1398.56 1249.98 127.04 o 23 5 1 3786.18 3727.87 306.15 o 25 5 1 433.51 583.83 155.28 o -26 6 1 392.25 526.30 145.45 o -24 6 1 4458.31 4745.49 436.64 o -22 6 1 6827.30 6290.56 323.99 o -20 6 1 11071.62 10440.12 343.58 o -18 6 1 4345.96 4053.50 201.62 o -16 6 1 628.11 712.36 127.36 o -14 6 1 20869.15 24350.94 301.44 o -12 6 1 13772.69 8740.57 214.68 o -10 6 1 177376.14 246276.36 2349.95 o -8 6 1 42040.15 33131.20 354.98 o -6 6 1 28043.81 23542.10 276.39 o -2 6 1 66162.80 109648.46 1266.91 o 0 6 1 189802.36 264005.81 1664.91 o 2 6 1 116915.50 104308.20 1020.74 o 4 6 1 131995.77 213443.53 1762.96 o 6 6 1 29415.73 36973.56 440.97 o 8 6 1 48.87 -35.81 104.54 o 10 6 1 41891.13 52601.74 561.16 o 12 6 1 24078.52 16162.67 313.92 o 14 6 1 24550.31 22648.78 262.63 o 16 6 1 7441.40 5965.19 287.90 o 18 6 1 90.92 211.32 98.64 o 20 6 1 9653.85 8857.24 458.13 o 22 6 1 8780.51 8383.33 530.64 o 24 6 1 2964.41 3586.35 202.60 o -25 7 1 99.21 125.88 184.04 o -23 7 1 2069.20 2829.26 197.09 o -21 7 1 286.94 86.21 106.58 o -19 7 1 1082.80 983.17 114.97 o -17 7 1 3566.09 3816.98 160.32 o -15 7 1 2012.43 1386.85 128.83 o -13 7 1 63.96 56.83 112.98 o -11 7 1 9086.90 4528.80 181.12 o -9 7 1 5579.65 6394.88 193.50 o -7 7 1 50760.67 46451.77 356.36 o -5 7 1 98101.91 139461.63 1328.05 o -3 7 1 53658.20 68429.45 889.07 o -1 7 1 94657.77 103885.75 853.84 o 1 7 1 68744.05 124032.02 1245.11 o 3 7 1 91159.19 81297.36 684.89 o 5 7 1 36634.62 36101.65 349.56 o 7 7 1 111700.38 161324.81 1588.36 o 9 7 1 38995.14 39948.82 571.92 o 11 7 1 5377.38 5043.62 263.85 o 13 7 1 30912.19 30202.84 814.18 o 15 7 1 3452.80 4097.23 211.40 o 17 7 1 9205.18 10453.06 304.37 o 19 7 1 2242.28 1938.25 193.75 o 21 7 1 11.82 -32.63 135.52 o 23 7 1 1613.89 1567.45 167.57 o 25 7 1 352.49 195.49 203.50 o -24 8 1 16948.64 20622.61 358.27 o -22 8 1 1352.95 1449.44 173.20 o -20 8 1 38625.96 39295.31 922.67 o -18 8 1 2692.43 2435.31 172.05 o -16 8 1 18730.53 17011.36 505.71 o -14 8 1 46817.54 43074.19 1095.13 o -12 8 1 536.20 709.24 125.11 o -10 8 1 146049.20 130908.84 1985.60 o -8 8 1 10004.15 11885.21 237.49 o -6 8 1 68897.41 60163.17 425.14 o -4 8 1 12285.02 11548.00 243.17 o -2 8 1 3888.49 3654.72 163.54 o 0 8 1 134868.53 144598.55 1750.67 o 2 8 1 40981.39 24392.76 333.00 o 4 8 1 74370.78 87599.41 580.57 o 6 8 1 16273.77 11700.41 236.83 o 8 8 1 33372.64 42447.79 450.98 o 10 8 1 265.50 783.58 114.87 o 12 8 1 71874.78 61374.48 2320.37 o 14 8 1 23379.52 27536.18 846.81 o 16 8 1 52031.00 48191.65 1860.18 o 18 8 1 1793.00 1896.73 168.81 o 20 8 1 2407.85 2399.65 165.45 o 22 8 1 19710.90 22812.51 794.43 o 24 8 1 1678.16 1265.93 162.42 o -23 9 1 438.73 372.26 157.55 o -21 9 1 178.69 88.63 158.42 o -19 9 1 201.82 157.48 172.81 o -17 9 1 61.69 -56.21 129.76 o -15 9 1 2900.61 2781.90 144.40 o -13 9 1 2038.51 2689.72 158.01 o -11 9 1 100.44 149.66 107.00 o -7 9 1 309.02 318.14 104.62 o -5 9 1 41.26 187.86 116.61 o -1 9 1 3630.98 2477.12 158.46 o 3 9 1 5832.61 5216.79 185.27 o 5 9 1 365.07 1046.33 170.98 o 7 9 1 89.22 162.19 114.31 o 9 9 1 2722.24 2550.40 149.27 o 11 9 1 2873.90 3873.42 161.45 o 13 9 1 17071.48 18702.76 857.83 o 15 9 1 1043.48 1037.24 152.85 o 17 9 1 376.03 130.92 127.13 o 19 9 1 888.22 300.79 147.51 o 21 9 1 1814.12 1539.60 167.99 o 23 9 1 252.99 378.30 139.13 o -22 10 1 1637.94 1689.41 189.91 o -20 10 1 19411.29 22028.91 352.73 o -18 10 1 457.76 538.21 168.28 o -16 10 1 11378.90 10559.53 792.73 o -14 10 1 29186.43 29991.25 425.92 o -12 10 1 38.55 140.33 122.80 o -10 10 1 99833.59 103183.74 694.56 o -8 10 1 2900.41 2687.81 131.88 o -6 10 1 43517.14 39114.16 467.51 o -4 10 1 2280.57 1777.40 136.13 o -2 10 1 10988.27 13079.64 291.35 o 0 10 1 69873.96 67522.16 660.03 o 2 10 1 35188.12 34419.89 440.04 o 4 10 1 5025.27 1391.83 128.10 o 6 10 1 15670.91 15222.22 275.78 o 8 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