data_2241508 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 8.5426 _cell_length_b 8.5426 _cell_length_c 39.1118 _exptl_crystal_F_000 1260.00 _reflns_d_resolution_high 0.7555 _cod_data_source_file cv5501Isup2.hkl _cod_data_source_block I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 327.54 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x-y, -y, -z' '-x, -x+y, -z' 'y, x, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 'y+1/3, x+2/3, -z+2/3' 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 1 0 66793.42 55516.63 4919.82 o -1 2 0 66163.11 60110.32 5968.15 o 2 2 0 21854.71 21030.51 1401.66 o 0 3 0 1855.39 1709.04 110.62 o 3 3 0 7050.37 6890.34 788.68 o -2 4 0 23264.02 22703.57 1461.09 o 1 4 0 30949.62 31991.43 1244.10 o 4 4 0 10388.67 10399.17 539.99 o -1 5 0 32001.53 32067.92 1239.87 o 2 5 0 14802.48 15054.55 616.75 o 5 5 0 8604.84 9212.57 725.33 o -3 6 0 7308.61 7064.01 755.94 o 0 6 0 60138.48 62440.88 3283.47 o 3 6 0 5034.74 5376.77 291.65 o -2 7 0 14870.25 14777.83 629.38 o 1 7 0 6524.20 6554.93 258.32 o 4 7 0 5183.52 5434.21 351.82 o -4 8 0 10184.66 9596.79 526.10 o -1 8 0 5969.09 5966.71 243.30 o 2 8 0 4441.42 4681.17 370.75 o -3 9 0 5004.77 5150.05 252.85 o 0 9 0 2315.10 2356.50 331.91 o -5 10 0 8187.54 8443.27 801.89 o -2 10 0 4310.75 4417.17 335.98 o -4 11 0 5334.66 5542.64 370.01 o -1 1 1 80280.29 71690.02 2589.95 o -3 2 1 9304.29 9445.08 435.22 o 0 2 1 4758.85 5325.12 218.71 o -5 3 1 6201.71 6030.04 314.93 o -2 3 1 8745.40 8705.48 294.64 o 1 3 1 12222.49 12289.94 496.54 o -7 4 1 6796.85 6651.36 271.39 o -4 4 1 9617.20 10128.66 338.38 o -1 4 1 12272.64 12239.28 467.71 o 2 4 1 11954.74 12297.98 578.87 o -9 5 1 2059.00 2079.48 208.51 o -6 5 1 22819.46 23179.62 776.15 o -3 5 1 5145.95 5054.22 243.45 o 0 5 1 58105.45 57167.85 1993.16 o 3 5 1 3100.68 3103.54 184.02 o -11 6 1 8918.87 8827.62 590.92 o -8 6 1 2621.77 2703.41 166.82 o -5 6 1 21942.74 21753.64 750.28 o -2 6 1 12556.49 12703.64 505.26 o 1 6 1 3849.08 3957.43 194.45 o 4 6 1 5062.57 5469.60 357.51 o -10 7 1 4627.66 4763.45 351.69 o -7 7 1 2238.28 2338.82 184.15 o -4 7 1 6620.75 6446.53 264.86 o -1 7 1 4242.88 4257.50 206.00 o 2 7 1 3613.83 3818.38 311.26 o -9 8 1 3815.90 3810.41 282.93 o -6 8 1 2164.50 2144.62 145.54 o -3 8 1 3824.18 3606.13 197.65 o 0 8 1 492.12 451.38 101.03 o -8 9 1 3949.34 3804.06 245.78 o -5 9 1 1858.46 1861.97 172.92 o -2 9 1 3996.36 3978.99 267.90 o 1 9 1 2081.70 2302.73 321.39 o -7 10 1 4707.59 4764.24 303.59 o -4 10 1 4917.09 5095.21 306.84 o -1 10 1 2336.31 2567.30 328.91 o -6 11 1 9220.56 9714.35 738.44 o 0 1 2 31511.58 29491.48 967.00 o -2 2 2 7877.98 7953.80 294.36 o 1 2 2 1769.07 1725.21 123.98 o -4 3 2 11217.54 11529.67 442.59 o -1 3 2 1818.99 1769.21 115.03 o 2 3 2 2891.16 2701.46 123.74 o -6 4 2 3253.13 3208.81 160.99 o -3 4 2 11474.95 11658.66 411.80 o 0 4 2 385.17 291.70 53.02 o 3 4 2 1566.86 1515.11 135.67 o -8 5 2 170.46 153.56 163.43 o -5 5 2 20981.51 21207.65 788.20 o -2 5 2 2826.74 2659.21 128.13 o 1 5 2 13544.92 13659.68 436.28 o 4 5 2 1691.71 1877.29 203.69 o -10 6 2 1566.04 1687.05 260.12 o -7 6 2 3032.55 3128.69 151.23 o -4 6 2 2439.53 2429.64 149.52 o -1 6 2 14262.32 14343.20 552.63 o 2 6 2 466.22 523.07 80.96 o 5 6 2 4237.61 4384.80 326.47 o -9 7 2 1088.72 1255.94 183.11 o -6 7 2 2499.88 2537.84 144.97 o -3 7 2 1414.51 1329.05 115.52 o 0 7 2 723.61 715.83 96.46 o 3 7 2 1859.04 2208.95 261.60 o -8 8 2 418.29 579.92 471.85 o -5 8 2 366.55 324.68 153.19 o -2 8 2 768.53 779.47 102.76 o 1 8 2 232.43 269.33 133.55 o -10 9 2 1680.54 1816.42 345.63 o -7 9 2 1351.85 1456.30 157.43 o -4 9 2 1525.27 1622.78 217.39 o -1 9 2 239.49 223.36 83.63 o -9 10 2 1801.09 2011.89 318.64 o -6 10 2 1984.53 2081.94 281.18 o -3 10 2 1880.90 2126.75 223.68 o -5 11 2 3882.93 3955.09 354.59 o 1 1 3 3120.23 3096.77 134.05 o -1 2 3 3525.83 3570.38 134.06 o 2 2 3 6850.23 7200.36 263.46 o -3 3 3 10219.92 10398.58 429.70 o 0 3 3 11571.72 13000.44 421.55 o 3 3 3 1741.58 1772.12 98.35 o -5 4 3 1671.99 1595.51 105.99 o -2 4 3 7562.30 7739.93 256.62 o 1 4 3 1587.70 1718.03 117.26 o 4 4 3 873.32 876.70 146.59 o -7 5 3 612.21 665.14 94.85 o -4 5 3 1475.36 1440.49 126.65 o -1 5 3 1917.13 2110.85 118.18 o 2 5 3 514.63 455.47 79.77 o 5 5 3 872.71 887.38 186.82 o -9 6 3 1526.87 1633.69 210.93 o -6 6 3 2627.08 2682.75 111.15 o -3 6 3 1372.79 1343.37 90.20 o 0 6 3 1349.61 1323.39 95.43 o 3 6 3 2372.31 2416.01 202.51 o -11 7 3 1503.01 1394.13 264.54 o -8 7 3 435.51 431.87 123.17 o -5 7 3 470.32 553.14 86.71 o -2 7 3 334.99 305.34 79.18 o 1 7 3 609.38 579.81 131.37 o 4 7 3 804.21 817.07 175.59 o -10 8 3 638.19 623.66 178.40 o -7 8 3 589.98 540.47 121.84 o -4 8 3 717.73 755.09 123.40 o -1 8 3 498.48 524.20 99.96 o 2 8 3 69.81 106.51 206.57 o -9 9 3 1836.12 1896.36 245.80 o -6 9 3 1785.37 1732.26 169.38 o -3 9 3 2402.33 2507.03 179.34 o 0 9 3 814.11 784.14 186.78 o -8 10 3 678.44 671.30 151.65 o -5 10 3 964.40 1018.14 192.56 o -2 10 3 89.34 25.25 195.09 o -7 11 3 1808.32 1766.89 266.25 o -4 11 3 591.46 591.10 206.53 o -1 1 4 2145.48 2798.09 155.09 o -3 2 4 32728.26 33316.54 1418.42 o 0 2 4 32335.47 30453.23 1107.28 o -5 3 4 7488.87 8160.86 305.74 o -2 3 4 33076.21 33112.41 1121.22 o 1 3 4 15742.12 16727.83 650.70 o -7 4 4 2802.98 2786.01 140.22 o -4 4 4 428.46 402.25 50.25 o -1 4 4 15986.99 17239.08 591.17 o 2 4 4 2025.01 2308.36 127.19 o -9 5 4 21.76 11.72 86.25 o -6 5 4 2889.48 2875.95 149.21 o -3 5 4 7641.35 8404.49 414.49 o 0 5 4 730.12 755.91 67.04 o 3 5 4 2059.42 1964.64 140.86 o -11 6 4 1529.45 1630.13 223.01 o -8 6 4 1556.53 1558.88 128.17 o -5 6 4 2792.11 2777.33 161.47 o -2 6 4 2067.08 2254.17 114.36 o 1 6 4 375.14 439.62 82.60 o 4 6 4 57.06 81.56 121.61 o -10 7 4 212.17 283.29 224.81 o -7 7 4 62.88 112.52 81.30 o -4 7 4 2723.68 2657.23 136.24 o -1 7 4 410.43 472.04 101.47 o 2 7 4 699.56 745.48 125.67 o -9 8 4 425.68 498.18 157.49 o -6 8 4 1526.98 1515.96 125.14 o -3 8 4 1976.98 1756.61 122.16 o 0 8 4 718.71 783.44 120.14 o -8 9 4 450.42 433.85 106.20 o -5 9 4 22.62 28.49 79.40 o -2 9 4 718.82 716.73 104.95 o 1 9 4 7.16 48.94 137.76 o -7 10 4 234.39 217.10 127.93 o -4 10 4 45.11 25.49 52.24 o -1 10 4 11.79 0.36 142.95 o -6 11 4 1589.11 1582.23 241.42 o 0 1 5 12592.46 12514.69 547.34 o -2 2 5 34735.23 33593.87 1577.08 o 1 2 5 7129.87 7378.93 325.22 o -4 3 5 3430.36 3519.65 126.98 o -1 3 5 6654.12 7044.60 272.15 o 2 3 5 1447.33 1589.42 97.85 o -6 4 5 8224.27 8653.52 284.45 o -3 4 5 3237.79 3279.41 118.40 o 0 4 5 22.21 17.70 23.37 o 3 4 5 3692.62 3769.90 169.55 o -8 5 5 261.40 291.61 88.11 o -5 5 5 6548.42 7153.60 288.45 o -2 5 5 1297.63 1390.40 75.67 o 1 5 5 4015.18 3977.77 209.37 o 4 5 5 568.92 610.98 110.44 o -10 6 5 817.62 764.74 163.52 o -7 6 5 199.73 218.17 93.84 o -4 6 5 8609.04 8838.05 282.11 o -1 6 5 3856.40 3673.59 201.00 o 2 6 5 4758.74 4831.75 237.78 o 5 6 5 1233.00 1236.12 185.71 o -9 7 5 192.67 215.79 116.19 o -6 7 5 255.83 293.41 79.31 o -3 7 5 3944.30 3927.74 153.24 o 0 7 5 181.23 140.58 63.13 o 3 7 5 2034.24 2173.61 226.87 o -8 8 5 3304.17 3198.68 204.41 o -5 8 5 345.43 354.17 71.06 o -2 8 5 4571.85 4342.09 221.03 o 1 8 5 134.08 149.50 83.02 o -10 9 5 814.86 889.07 206.97 o -7 9 5 131.14 160.78 81.71 o -4 9 5 469.16 444.12 103.05 o -1 9 5 85.23 98.92 76.77 o -9 10 5 875.32 918.17 209.51 o -6 10 5 684.07 736.76 142.61 o -3 10 5 1914.67 1918.09 195.22 o -5 11 5 1342.36 1379.83 243.99 o 0 0 6 79884.98 71572.81 3721.01 o 1 1 6 6817.36 6794.45 232.64 o -1 2 6 5901.42 5956.89 209.27 o 2 2 6 9994.29 10199.33 306.63 o -3 3 6 1330.07 1180.78 69.38 o 0 3 6 41.42 97.74 232.58 o 3 3 6 1228.57 1175.35 83.89 o -5 4 6 4875.16 5038.96 161.64 o -2 4 6 9086.72 9401.84 304.59 o 1 4 6 1504.84 1395.68 125.43 o 4 4 6 2294.06 2213.04 134.03 o -7 5 6 124.48 137.94 382.63 o -4 5 6 5176.80 5370.28 175.71 o -1 5 6 1669.74 1574.99 136.27 o 2 5 6 8714.96 8432.90 519.16 o 5 5 6 1311.66 1227.98 180.32 o -9 6 6 1360.75 1460.25 216.22 o -6 6 6 4531.99 4525.23 232.64 o -3 6 6 1498.72 1490.72 89.18 o 0 6 6 6004.41 6027.37 284.56 o 3 6 6 1718.89 1839.82 199.51 o -11 7 6 131.43 165.21 214.42 o -8 7 6 5383.29 5216.27 241.14 o -5 7 6 61.86 77.94 272.20 o -2 7 6 9132.30 9086.24 543.99 o 1 7 6 1096.74 995.06 115.37 o 4 7 6 2275.38 2182.07 219.94 o -10 8 6 628.04 613.44 181.90 o -7 8 6 4796.40 4675.51 211.66 o -4 8 6 2487.20 2445.82 137.11 o -1 8 6 736.21 640.94 96.39 o 2 8 6 950.64 999.75 179.97 o -9 9 6 1548.54 1612.90 245.01 o -6 9 6 1133.90 1112.20 159.00 o -3 9 6 1640.27 1720.54 178.54 o 0 9 6 513.89 460.31 153.62 o -8 10 6 510.07 538.41 147.26 o -5 10 6 1199.77 1272.81 193.96 o -2 10 6 695.38 695.88 156.25 o -7 11 6 194.61 257.94 181.23 o -4 11 6 2439.08 2406.85 306.24 o -1 1 7 16188.64 16038.90 619.82 o -3 2 7 20576.69 20474.94 782.80 o 0 2 7 406.85 417.92 31.29 o -5 3 7 4396.22 4205.56 168.88 o -2 3 7 20031.65 18745.57 733.85 o 1 3 7 6986.24 6481.78 304.26 o -7 4 7 2072.03 2097.45 108.03 o -4 4 7 1761.80 1646.00 82.71 o -1 4 7 7161.78 6483.52 258.92 o 2 4 7 3185.70 3073.00 127.63 o -9 5 7 2178.89 2184.71 187.31 o -6 5 7 3832.83 3665.17 156.29 o -3 5 7 4270.62 4043.72 133.17 o 0 5 7 12628.23 12852.95 505.81 o 3 5 7 4721.45 5090.24 189.43 o -11 6 7 2650.95 2800.73 295.70 o -8 6 7 1648.79 1664.20 121.73 o -5 6 7 3741.68 3530.06 140.25 o -2 6 7 3624.15 3564.90 136.80 o 1 6 7 2545.81 2513.61 142.36 o 4 6 7 2391.80 2609.69 268.91 o -10 7 7 987.49 1113.42 231.45 o -7 7 7 6900.04 6886.39 293.98 o -4 7 7 2213.64 2120.83 104.40 o -1 7 7 2416.70 2377.63 138.82 o 2 7 7 1890.86 2034.71 203.52 o -9 8 7 5165.59 5457.75 377.73 o -6 8 7 1061.19 1133.32 93.83 o -3 8 7 5218.27 5319.44 219.51 o 0 8 7 20.35 -21.09 61.82 o -8 9 7 5014.92 4408.45 250.26 o -5 9 7 1859.46 1874.01 156.89 o -2 9 7 1860.03 1969.31 157.89 o 1 9 7 1021.92 1136.43 211.58 o -7 10 7 887.63 887.33 162.38 o -4 10 7 2515.52 2757.27 170.04 o -1 10 7 1093.33 1159.47 264.67 o -6 11 7 2810.26 2871.34 314.03 o 0 1 8 5203.15 5455.31 185.29 o -2 2 8 9205.48 8739.84 363.08 o 1 2 8 17358.37 17331.35 819.72 o -4 3 8 28069.36 28363.01 1409.20 o -1 3 8 16370.05 16269.11 588.66 o 2 3 8 9783.24 9712.61 449.82 o -6 4 8 1964.70 2022.89 102.31 o -3 4 8 27630.66 27633.34 1177.83 o 0 4 8 5024.75 4588.66 208.64 o 3 4 8 5697.35 5865.10 261.01 o -8 5 8 1273.19 1287.72 113.86 o -5 5 8 8510.50 8244.63 290.27 o -2 5 8 8590.11 8299.16 301.90 o 1 5 8 4577.73 4534.38 184.80 o 4 5 8 2903.07 3040.85 212.20 o -10 6 8 2342.77 2294.18 253.30 o -7 6 8 461.33 466.45 69.74 o -4 6 8 2129.89 2108.32 97.78 o -1 6 8 4384.80 4403.63 176.03 o 2 6 8 4201.25 4181.96 179.31 o 5 6 8 3229.37 3343.56 296.80 o -9 7 8 2043.87 2276.38 248.79 o -6 7 8 374.20 311.15 55.21 o -3 7 8 5511.52 5636.14 235.58 o 0 7 8 191.29 167.75 59.11 o 3 7 8 4655.75 4946.57 318.33 o -8 8 8 7403.10 7662.50 404.93 o -5 8 8 1911.22 1948.09 127.22 o -2 8 8 4037.37 4040.19 169.73 o 1 8 8 1596.21 1611.81 147.28 o -10 9 8 3018.01 3293.57 371.14 o -7 9 8 2117.10 2217.43 153.22 o -4 9 8 2993.49 3024.82 158.96 o -1 9 8 1494.61 1503.55 147.78 o -9 10 8 3197.45 3440.83 325.74 o -6 10 8 2464.65 2487.73 222.60 o -3 10 8 4904.07 5086.42 320.61 o -5 11 8 3322.64 3462.86 347.15 o 0 0 9 107280.00 96264.21 5347.63 o 1 1 9 36096.00 34716.70 1200.58 o -1 2 9 36791.41 34301.70 1161.88 o 2 2 9 32532.29 32885.38 1208.14 o 0 3 9 4873.81 4698.29 161.57 o 3 3 9 8775.00 9160.78 341.93 o -5 4 9 14331.19 11038.18 1139.95 o -2 4 9 34430.27 35304.35 1231.25 o 1 4 9 6329.81 6491.33 236.20 o 4 4 9 9824.62 10123.42 375.26 o -7 5 9 5069.68 5159.68 222.35 o -4 5 9 15411.76 11261.79 1569.70 o -1 5 9 6608.60 6669.32 231.32 o 2 5 9 16601.60 9582.72 1714.85 o 5 5 9 3514.47 3609.53 277.25 o -9 6 9 1947.88 2122.35 240.58 o -6 6 9 16653.08 16772.90 596.06 o -3 6 9 8786.04 9004.44 320.88 o 0 6 9 10493.74 10676.75 449.89 o 3 6 9 8633.36 9430.97 594.51 o -11 7 9 1407.56 1322.00 426.96 o -8 7 9 7629.04 7720.88 331.41 o -5 7 9 5781.99 5882.73 205.63 o -2 7 9 15447.81 15605.90 1105.31 o 1 7 9 7144.35 7390.98 302.78 o 4 7 9 2851.17 3123.51 582.13 o -10 8 9 3904.89 3888.28 331.53 o -7 8 9 7841.15 7901.74 329.92 o -4 8 9 9423.81 9693.44 370.98 o -1 8 9 6538.99 6855.21 299.53 o 2 8 9 2888.48 3030.70 276.63 o -9 9 9 4571.84 4648.43 300.60 o -6 9 9 1965.79 2054.69 161.26 o -3 9 9 8658.90 9221.26 480.65 o 0 9 9 2048.04 2155.60 222.58 o -8 10 9 3789.10 3783.70 318.93 o -5 10 9 3543.56 3675.04 241.10 o -2 10 9 2969.86 3209.47 255.17 o -7 11 9 1428.47 1354.80 297.27 o -4 11 9 3118.07 3296.84 479.93 o -1 1 10 23475.56 22486.75 725.86 o -3 2 10 19121.31 19324.21 744.50 o 0 2 10 18835.58 19664.48 616.29 o -5 3 10 7079.50 7271.97 269.92 o -2 3 10 20396.21 21403.53 719.00 o 1 3 10 13369.63 13378.77 453.97 o -7 4 10 9594.38 10102.44 380.39 o -4 4 10 3406.56 3580.73 148.27 o -1 4 10 13966.36 14443.81 469.28 o 2 4 10 10817.67 11046.67 387.72 o -9 5 10 3229.22 3332.96 220.88 o -6 5 10 4974.72 4896.61 208.10 o -3 5 10 7714.35 7743.52 262.58 o 0 5 10 12046.36 12562.82 441.20 o 3 5 10 6076.62 6341.05 268.45 o -11 6 10 3338.83 3391.99 319.22 o -8 6 10 4008.02 4146.13 194.13 o -5 6 10 4908.47 4718.90 171.97 o -2 6 10 10241.16 10669.84 359.98 o 1 6 10 3715.41 3894.92 185.73 o 4 6 10 1498.74 1439.17 176.75 o -10 7 10 2972.33 2916.94 288.34 o -7 7 10 8653.69 8417.53 363.73 o -4 7 10 9456.20 9742.23 359.21 o -1 7 10 3637.78 3709.26 171.23 o 2 7 10 6076.20 6282.66 310.37 o -9 8 10 4367.01 4324.77 293.89 o -6 8 10 4048.96 3980.39 180.85 o -3 8 10 5751.38 5736.43 227.66 o 0 8 10 1082.08 1342.67 132.54 o -8 9 10 4553.06 4205.01 279.98 o -5 9 10 3095.84 3113.12 168.61 o -2 9 10 6496.94 6492.17 307.23 o 1 9 10 2002.64 1948.33 229.98 o -7 10 10 2671.23 2470.42 205.42 o -4 10 10 1836.04 1775.28 159.29 o -1 10 10 1947.86 2094.74 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