data_2240823 _cell_angle_alpha 90.000 _cell_angle_beta 98.468 _cell_angle_gamma 90.000 _cell_length_a 9.2432 _cell_length_b 4.3392 _cell_length_c 20.1953 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.7670 _cod_data_source_file rz5157Isup2.hkl _cod_data_source_block I _shelx_title ' CF solution in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 313.12 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, 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 6789.02 6587.31 748.13 o 2 0 0 98041.43 102776.62 2652.72 o 3 0 0 62975.71 63283.29 1508.04 o 4 0 0 5519.46 5493.42 207.03 o 5 0 0 32764.45 33878.77 933.55 o 6 0 0 991.85 943.03 100.28 o 7 0 0 2635.65 3122.88 248.14 o 8 0 0 1511.79 1257.50 196.32 o 9 0 0 64.44 -119.05 119.05 o 10 0 0 365.12 311.10 119.66 o 11 0 0 108.62 222.43 150.12 o 0 1 0 30776.11 29646.91 646.29 o 1 1 0 8020.05 7823.28 123.98 o 2 1 0 34049.07 34622.95 580.72 o 3 1 0 15239.85 14803.57 318.61 o 4 1 0 5105.89 5127.98 178.78 o 5 1 0 11082.89 11209.52 328.77 o 6 1 0 0.30 14.35 52.27 o 7 1 0 4441.09 4421.98 184.11 o 8 1 0 62.53 114.73 64.34 o 9 1 0 619.57 366.95 115.26 o 10 1 0 122.64 176.45 82.00 o 11 1 0 754.01 650.47 207.34 o 0 2 0 73.99 161.45 47.10 o 1 2 0 86.87 29.40 37.62 o 2 2 0 155.05 194.94 48.58 o 3 2 0 0.80 14.76 34.35 o 4 2 0 1582.00 1379.27 52.17 o 5 2 0 200.31 155.04 38.32 o 6 2 0 2403.67 2626.94 104.43 o 7 2 0 505.92 691.97 61.95 o 8 2 0 541.78 668.91 160.98 o 9 2 0 1224.48 794.44 127.22 o 10 2 0 16.06 354.35 124.65 o 11 2 0 803.30 841.84 172.08 o 0 3 0 12172.85 12249.10 355.05 o 1 3 0 2861.90 2842.43 86.29 o 2 3 0 5215.08 4913.86 195.64 o 3 3 0 10888.73 11119.10 367.16 o 4 3 0 149.92 240.69 119.62 o 5 3 0 4984.63 4957.18 175.98 o 6 3 0 2650.67 2951.07 224.33 o 7 3 0 9.23 -79.12 83.28 o 8 3 0 972.01 980.38 173.85 o 9 3 0 750.20 720.76 148.58 o 10 3 0 41.23 279.76 206.69 o 0 4 0 17742.80 16340.30 1948.33 o 1 4 0 1197.35 957.86 128.55 o 2 4 0 8445.98 8600.41 443.57 o 3 4 0 6719.82 6722.38 718.95 o 4 4 0 792.58 647.51 124.13 o 5 4 0 4176.78 4828.55 311.98 o 6 4 0 87.51 211.95 94.96 o 7 4 0 404.55 248.61 172.44 o 8 4 0 108.02 -69.25 206.40 o 0 5 0 2878.40 3600.58 476.47 o 1 5 0 89.12 289.75 350.72 o 2 5 0 2886.69 2590.33 367.17 o 3 5 0 284.21 330.05 105.79 o 4 5 0 1605.25 1810.80 200.69 o 5 5 0 543.83 748.94 218.60 o -11 1 1 840.36 610.66 99.07 o -10 1 1 2441.22 2455.37 273.25 o -9 1 1 7590.89 7420.84 283.19 o -8 1 1 30.08 14.36 57.68 o -7 1 1 10812.88 11423.47 245.14 o -6 1 1 2355.90 2517.58 86.02 o -5 1 1 2245.87 2345.80 77.91 o -4 1 1 3309.08 3374.15 80.23 o -3 1 1 590.69 619.91 39.36 o -2 1 1 280.95 216.97 29.63 o -1 1 1 215.01 297.49 32.94 o 0 1 1 6354.62 6427.50 107.71 o 1 1 1 13782.37 13875.00 262.09 o 2 1 1 4436.66 4624.76 122.30 o 3 1 1 31726.30 32339.67 661.81 o 4 1 1 1382.70 1417.88 83.80 o 5 1 1 18789.45 19374.28 373.82 o 6 1 1 11456.55 11796.54 316.26 o 7 1 1 1375.33 1418.43 94.46 o 8 1 1 8509.30 9104.66 438.15 o 9 1 1 1638.00 1486.60 155.63 o 10 1 1 2515.99 3051.47 224.54 o 11 1 1 1819.37 1510.66 162.82 o -11 2 1 1217.38 836.75 157.61 o -10 2 1 6302.27 6403.44 406.60 o -9 2 1 6889.82 6765.80 237.28 o -8 2 1 1182.25 1126.35 191.18 o -7 2 1 10281.62 10802.02 254.10 o -6 2 1 1383.11 1365.28 64.79 o -5 2 1 4099.68 3994.46 95.08 o -4 2 1 2154.81 2125.72 112.26 o -3 2 1 0.34 32.14 51.22 o -2 2 1 307.21 335.81 45.99 o -1 2 1 264.93 163.77 46.29 o 0 2 1 8187.59 8543.19 179.09 o 1 2 1 11678.89 10687.66 196.62 o 2 2 1 1561.20 1398.00 52.33 o 3 2 1 37075.32 37835.42 774.41 o 4 2 1 5527.04 5446.54 162.85 o 5 2 1 21459.87 23014.27 942.44 o 6 2 1 24228.94 25591.57 531.74 o 7 2 1 1617.11 1882.77 86.46 o 8 2 1 22632.64 22581.39 592.07 o 9 2 1 688.62 641.52 118.44 o 10 2 1 5145.52 4996.08 273.46 o 11 2 1 2760.00 2177.34 454.72 o -10 3 1 2688.40 2206.17 264.56 o -9 3 1 2166.77 1580.36 259.99 o -8 3 1 1429.69 1250.81 246.20 o -7 3 1 5074.59 5010.32 272.57 o -6 3 1 272.05 243.02 96.35 o -5 3 1 5007.45 5070.96 253.35 o -4 3 1 8.66 51.65 62.04 o -3 3 1 4925.85 4899.29 254.21 o -2 3 1 11.73 21.84 57.58 o -1 3 1 6713.97 6459.90 180.63 o 0 3 1 9.60 5.61 37.57 o 1 3 1 10608.35 10236.56 252.41 o 2 3 1 563.63 582.10 44.71 o 3 3 1 8514.16 7749.13 213.44 o 4 3 1 5353.65 5478.20 214.39 o 5 3 1 3987.79 3641.03 135.97 o 6 3 1 8146.75 8277.59 411.03 o 7 3 1 446.73 626.85 111.94 o 8 3 1 4578.81 4484.28 249.36 o 9 3 1 255.93 192.99 111.77 o 10 3 1 2233.38 2558.50 390.51 o -8 4 1 1458.84 1680.86 509.90 o -7 4 1 205.92 322.06 198.47 o -6 4 1 2725.20 3049.12 193.86 o -5 4 1 3107.16 3110.81 267.74 o -4 4 1 1476.22 1471.20 180.43 o -3 4 1 7775.89 8088.33 487.43 o -2 4 1 77.84 140.77 75.77 o -1 4 1 6861.75 5890.46 472.06 o 0 4 1 3167.53 2636.45 209.74 o 1 4 1 2118.60 1555.76 105.96 o 2 4 1 4123.78 4706.57 261.39 o 3 4 1 131.47 174.88 106.73 o 4 4 1 1123.30 1277.25 145.61 o 5 4 1 24.99 213.74 108.80 o 6 4 1 93.59 324.43 105.18 o 7 4 1 1.21 435.08 240.89 o 8 4 1 64.43 -50.79 163.95 o -5 5 1 105.48 -13.72 143.79 o -4 5 1 1336.70 1561.71 153.81 o -3 5 1 1900.36 2326.88 246.19 o -2 5 1 23.24 65.10 131.74 o -1 5 1 2054.90 1800.46 201.98 o 0 5 1 1979.55 2260.88 453.12 o 1 5 1 21.85 225.38 262.64 o 2 5 1 2270.79 2404.41 725.85 o 3 5 1 1240.56 1454.93 181.60 o 4 5 1 232.41 247.09 121.86 o 5 5 1 1308.79 1452.01 243.54 o -11 0 2 3088.23 2533.90 246.17 o -10 0 2 11.64 -4.78 117.81 o -9 0 2 8567.46 8727.28 419.29 o -8 0 2 7024.63 7982.90 457.89 o -7 0 2 11857.23 11991.57 338.19 o -6 0 2 48600.70 49382.74 926.55 o -5 0 2 1835.75 1792.78 146.74 o -4 0 2 78447.12 80959.05 1357.60 o -3 0 2 22320.27 22829.21 493.17 o -2 0 2 65956.76 67509.70 1045.42 o -1 0 2 35602.81 35207.60 681.20 o 1 0 2 17252.88 17537.19 725.83 o 2 0 2 4801.41 5161.73 220.23 o 3 0 2 5484.06 6051.40 227.23 o 4 0 2 193.42 338.71 100.55 o 5 0 2 17.75 24.86 94.92 o 6 0 2 3662.49 3946.50 175.06 o 7 0 2 1707.14 1851.76 254.68 o 8 0 2 3942.33 4256.39 395.82 o 9 0 2 7520.70 7132.19 521.04 o 10 0 2 157.18 546.51 279.09 o 11 0 2 6843.19 6578.19 517.98 o -11 1 2 1122.31 753.04 336.01 o -10 1 2 35.04 223.37 85.16 o -9 1 2 7131.00 7150.39 206.69 o -8 1 2 2323.40 2338.94 90.90 o -7 1 2 9509.67 10295.86 295.41 o -6 1 2 17157.56 17990.97 318.99 o -5 1 2 672.88 515.55 45.17 o -4 1 2 48008.68 49743.69 629.03 o -3 1 2 5040.43 5109.00 98.36 o -2 1 2 25765.53 25758.52 364.16 o -1 1 2 45900.60 44602.85 741.19 o 0 1 2 2455.53 2468.61 69.12 o 1 1 2 36375.38 35682.97 801.24 o 2 1 2 93.74 128.04 123.65 o 3 1 2 2757.77 2990.17 121.69 o 4 1 2 345.74 403.73 83.20 o 5 1 2 967.68 1001.60 75.67 o 6 1 2 1447.87 1480.40 96.93 o 7 1 2 1866.10 1920.38 160.52 o 8 1 2 1613.87 1672.17 178.37 o 9 1 2 4601.82 4027.41 314.70 o 10 1 2 16.59 204.30 180.89 o 11 1 2 4437.02 4486.60 214.06 o -11 2 2 264.65 358.09 164.81 o -10 2 2 630.57 487.66 144.42 o -9 2 2 2.34 384.33 132.90 o -8 2 2 552.42 519.43 69.88 o -7 2 2 77.10 -4.13 43.08 o -6 2 2 32.83 37.04 58.37 o -5 2 2 32.08 29.86 43.08 o -4 2 2 209.10 375.26 44.87 o -3 2 2 100.09 143.51 39.93 o -2 2 2 723.31 699.99 44.28 o -1 2 2 316.51 259.75 43.56 o 0 2 2 5289.36 5335.66 115.28 o 1 2 2 120.83 105.02 42.31 o 2 2 2 5577.36 5812.15 152.41 o 3 2 2 3641.33 3711.75 131.50 o 4 2 2 2137.20 2228.25 109.11 o 5 2 2 4298.06 4130.66 178.76 o 6 2 2 48.00 111.76 97.26 o 7 2 2 2536.63 2553.46 119.76 o 8 2 2 874.80 703.86 108.27 o 9 2 2 601.99 485.24 110.65 o 10 2 2 438.80 197.72 99.49 o -10 3 2 541.81 581.51 153.97 o -9 3 2 2675.22 2561.09 221.81 o -8 3 2 97.90 348.95 116.87 o -7 3 2 4153.02 3980.95 178.44 o -6 3 2 4575.70 4831.53 185.31 o -5 3 2 275.06 280.34 95.91 o -4 3 2 8926.92 9386.79 239.81 o -3 3 2 4975.40 5055.88 240.95 o -2 3 2 2350.37 2087.43 101.00 o -1 3 2 14216.83 14188.96 396.69 o 0 3 2 1308.88 1189.43 53.17 o 1 3 2 5055.78 5084.30 140.76 o 2 3 2 5576.99 5650.09 218.82 o 3 3 2 242.19 336.50 65.46 o 4 3 2 1249.86 1198.15 62.44 o 5 3 2 2411.47 2126.35 138.89 o 6 3 2 637.50 600.69 103.37 o 7 3 2 381.38 357.21 97.36 o 8 3 2 2013.93 2578.58 197.12 o 9 3 2 685.06 553.90 217.60 o -8 4 2 958.82 984.83 235.99 o -7 4 2 2435.73 2611.60 244.11 o -6 4 2 6178.83 6454.77 664.98 o -5 4 2 318.43 107.32 104.38 o -4 4 2 9928.94 10098.57 780.54 o -3 4 2 2458.87 2451.14 174.81 o -2 4 2 5954.26 5568.22 184.18 o -1 4 2 6299.97 5572.45 259.33 o 0 4 2 275.54 447.66 83.17 o 1 4 2 3305.10 3293.27 136.73 o 2 4 2 329.66 395.63 108.75 o 3 4 2 245.80 345.61 92.53 o 4 4 2 1.36 140.47 161.30 o 5 4 2 32.95 -24.49 96.58 o 6 4 2 657.54 789.51 192.85 o 7 4 2 286.50 238.71 158.99 o 8 4 2 807.31 581.85 335.86 o -5 5 2 53.86 -113.17 165.03 o -4 5 2 3645.26 3778.87 318.84 o -3 5 2 13.28 160.24 117.79 o -2 5 2 3015.20 2163.58 315.45 o -1 5 2 682.81 1299.99 321.54 o 0 5 2 1948.97 2333.88 252.13 o 1 5 2 1488.90 1263.00 193.91 o 2 5 2 1035.55 1229.21 154.66 o 3 5 2 1537.52 1878.21 194.41 o 4 5 2 298.00 295.34 152.50 o 5 5 2 1891.02 2424.80 666.42 o -11 1 3 1658.52 1390.94 144.65 o -10 1 3 668.93 699.01 108.17 o -9 1 3 259.74 154.20 68.85 o -8 1 3 182.88 205.68 128.63 o -7 1 3 314.60 282.51 46.21 o -6 1 3 1276.51 1201.33 48.17 o -5 1 3 233.77 231.60 32.35 o -4 1 3 7065.55 7374.65 129.54 o -3 1 3 16189.04 16149.43 226.36 o -2 1 3 2009.29 2020.69 49.04 o -1 1 3 62073.11 60663.12 995.63 o 0 1 3 4430.88 4339.56 100.19 o 1 1 3 36453.95 38015.34 956.01 o 2 1 3 31567.71 30608.63 1309.43 o 3 1 3 261.70 257.30 68.87 o 4 1 3 27608.96 27860.31 877.06 o 5 1 3 6880.83 6620.47 232.38 o 6 1 3 4313.74 3896.02 187.41 o 7 1 3 8717.79 9349.35 645.73 o 8 1 3 1.75 273.30 150.69 o 9 1 3 1748.08 1719.22 182.06 o 10 1 3 148.57 108.68 120.00 o 11 1 3 2.40 0.71 94.96 o -11 2 3 2817.55 2304.79 258.94 o -10 2 3 322.64 350.59 191.25 o -9 2 3 551.86 344.66 85.37 o -8 2 3 403.21 364.38 65.02 o -7 2 3 11.09 37.84 59.50 o -6 2 3 1025.54 1057.17 82.33 o -5 2 3 1219.59 1332.58 64.04 o -4 2 3 4806.17 4762.41 122.14 o -3 2 3 19452.51 19478.88 358.72 o -2 2 3 217.06 181.49 36.36 o -1 2 3 41075.88 40718.18 700.87 o 0 2 3 21966.87 22016.69 397.32 o 1 2 3 24733.80 24655.79 549.02 o 2 2 3 57063.57 56708.91 1213.45 o 3 2 3 820.21 742.07 60.41 o 4 2 3 37391.49 37995.68 777.02 o 5 2 3 6515.58 6737.01 253.49 o 6 2 3 9814.84 10785.94 403.60 o 7 2 3 5268.10 5472.07 188.79 o 8 2 3 149.55 112.46 134.82 o 9 2 3 938.18 846.03 110.38 o 10 2 3 14.78 -36.23 80.91 o -10 3 3 81.50 133.95 247.68 o -9 3 3 2247.12 1888.32 314.64 o -8 3 3 12.45 -83.11 157.75 o -7 3 3 2558.31 2605.60 151.62 o -6 3 3 28.51 95.76 72.14 o -5 3 3 4314.24 4376.56 164.67 o -4 3 3 21.72 94.32 48.31 o -3 3 3 8188.99 7672.82 221.80 o -2 3 3 824.02 915.49 67.99 o -1 3 3 12433.66 11975.62 301.92 o 0 3 3 5847.81 5871.35 152.32 o 1 3 3 6832.34 6506.47 186.32 o 2 3 3 14916.30 15612.55 414.26 o 3 3 3 608.35 543.69 59.39 o 4 3 3 15114.60 14686.19 435.35 o 5 3 3 192.84 388.35 108.92 o 6 3 3 4923.25 4908.07 176.53 o 7 3 3 1819.22 2073.04 140.56 o 8 3 3 1547.24 1406.33 142.22 o 9 3 3 1183.68 1505.30 174.41 o -8 4 3 417.76 502.28 148.09 o -7 4 3 3613.21 3592.14 344.42 o -6 4 3 191.75 301.88 139.77 o -5 4 3 3979.75 3854.33 272.44 o -4 4 3 2349.13 1987.00 196.94 o -3 4 3 1430.20 1402.26 113.92 o -2 4 3 3016.28 3023.99 154.84 o -1 4 3 10.12 78.22 61.98 o 0 4 3 1222.16 1669.24 182.52 o 1 4 3 13.23 3.35 67.06 o 2 4 3 30.55 116.62 106.91 o 3 4 3 71.02 88.99 95.83 o 4 4 3 3.35 8.72 96.50 o 5 4 3 230.79 284.78 116.79 o 6 4 3 857.00 640.69 243.54 o 7 4 3 237.28 249.02 420.76 o 8 4 3 1611.54 2081.90 372.47 o -5 5 3 639.07 467.62 176.02 o -4 5 3 2202.21 1923.92 336.39 o -3 5 3 195.95 214.36 151.75 o -2 5 3 1543.88 1298.03 404.31 o -1 5 3 2068.61 2323.78 236.31 o 0 5 3 20.62 -140.11 140.11 o 1 5 3 1463.42 1527.48 201.41 o 2 5 3 1298.23 1286.99 163.46 o 3 5 3 17.39 -123.31 137.37 o 4 5 3 815.09 1273.95 285.52 o 5 5 3 1203.50 1303.09 214.82 o -11 0 4 4002.04 4348.19 434.59 o -10 0 4 15585.85 15497.04 625.61 o -9 0 4 0.95 122.78 126.81 o -8 0 4 37240.62 38748.38 862.36 o -7 0 4 6887.75 6673.26 198.27 o -6 0 4 16337.45 16899.41 292.36 o -5 0 4 30457.25 30786.74 512.28 o -4 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20071.72 22300.61 582.57 o 6 1 4 14.47 64.81 92.78 o 7 1 4 12962.67 13048.30 414.44 o 8 1 4 3548.45 4341.63 270.57 o 9 1 4 3521.60 3325.25 238.98 o 10 1 4 4376.73 4085.92 346.55 o 11 1 4 77.96 -104.23 104.23 o -11 2 4 16.56 38.10 129.68 o -10 2 4 0.12 8.31 140.57 o -9 2 4 55.93 124.46 98.77 o -8 2 4 174.03 142.69 56.16 o -7 2 4 317.51 286.43 49.50 o -6 2 4 985.81 918.07 51.35 o -5 2 4 10.38 -9.74 45.23 o -4 2 4 4012.01 4105.61 98.13 o -3 2 4 1544.63 1634.22 69.64 o -2 2 4 5017.24 4996.13 119.86 o -1 2 4 3741.95 3616.64 93.99 o 0 2 4 445.88 418.91 54.79 o 1 2 4 6388.18 6373.60 189.25 o 2 2 4 380.97 374.33 43.45 o 3 2 4 3547.72 3635.76 120.55 o 4 2 4 1317.64 1363.97 99.71 o 5 2 4 666.95 660.42 80.72 o 6 2 4 802.05 668.87 100.11 o 7 2 4 88.00 533.87 152.81 o 8 2 4 71.29 96.85 103.62 o 9 2 4 14.69 64.03 116.89 o 10 2 4 2.39 93.33 108.83 o -10 3 4 1779.38 1397.06 192.02 o -9 3 4 22.04 405.98 233.72 o -8 3 4 2718.53 2618.86 228.15 o -7 3 4 3674.50 3917.79 212.25 o -6 3 4 254.73 300.95 76.58 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