# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' p-62c in P63/mmc P63/mmc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1928.98 _exptl_crystal_F_000 3309.19 _reflns_d_resolution_high 0.7704 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x-y, x, z+1/2' '-y, x-y, z' '-x, -y, z+1/2' '-x+y, -x, z' 'y, -x+y, z+1/2' '-y, -x, -z+1/2' 'x-y, -y, -z' 'x, x-y, -z+1/2' 'y, x, -z' '-x+y, y, -z+1/2' '-x, -x+y, -z' '-x, -y, -z' '-x+y, -x, -z-1/2' 'y, -x+y, -z' 'x, y, -z-1/2' 'x-y, x, -z' '-y, x-y, -z-1/2' 'y, x, z-1/2' '-x+y, y, z' '-x, -x+y, z-1/2' '-y, -x, z' 'x-y, -y, z-1/2' 'x, x-y, z' _cell_length_a 7.5170 _cell_length_b 7.5170 _cell_length_c 36.3400 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _shelx_F_squared_multiplier 1.000 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 0 1 0 207129.39 204579.11 5588.63 o -1 2 0 40769.66 35806.46 3333.47 o 0 2 0 418368.81 377421.28 7694.09 o -1 3 0 101473.45 91260.05 1864.43 o 0 3 0 160.72 1374.15 2126.26 o -2 4 0 3720961.00 3156234.25 65900.52 o -1 4 0 109783.41 105850.77 1567.10 o 0 4 0 250729.13 242461.83 13552.64 o -2 5 0 88365.20 85164.30 1366.28 o -1 5 0 10106.40 9583.18 1151.32 o 0 5 0 101516.35 102853.42 5670.19 o -3 6 0 53676.48 52782.09 1770.77 o -2 6 0 106775.66 104209.92 1709.72 o -1 6 0 84264.48 87789.93 1649.41 o 0 6 0 1175429.25 1227796.50 22825.27 o -3 7 0 101395.23 104386.03 2107.80 o -2 7 0 239.01 622.38 1011.67 o -1 7 0 25971.30 27811.67 1158.43 o 0 7 0 25995.00 28198.36 1632.53 o -4 8 0 798609.56 829878.44 20592.63 o -3 8 0 37120.13 38364.47 1120.31 o -2 8 0 59666.48 63818.21 2225.39 o -1 8 0 4519.72 4335.73 1029.81 o 0 8 0 21852.31 19426.47 1603.07 o -4 9 0 12651.99 12348.16 1051.33 o -3 9 0 618.73 840.40 985.65 o -2 9 0 71063.52 68139.07 6163.63 o 0 1 1 9055.13 11930.39 3343.94 o 0 2 1 339144.09 302131.28 4170.28 o -1 3 1 140.12 -481.64 1133.81 o 0 3 1 6762.67 5943.60 1521.34 o -1 4 1 6633.17 7466.92 900.63 o 0 4 1 196285.64 183024.64 7403.00 o -2 5 1 15313.49 15463.90 842.43 o -1 5 1 2498.97 2335.61 812.40 o 0 5 1 136.34 -213.63 1021.75 o -2 6 1 98045.33 95834.37 1256.01 o -1 6 1 838.86 1912.84 743.81 o 0 6 1 119.03 -579.29 1049.25 o -3 7 1 112.30 443.46 751.75 o -2 7 1 5549.20 5517.11 756.39 o -1 7 1 3194.02 3822.26 740.50 o 0 7 1 12857.82 13873.60 1106.33 o -3 8 1 1221.33 846.94 689.68 o -2 8 1 45958.18 48281.77 879.42 o -1 8 1 727.84 603.03 706.37 o 0 8 1 21278.61 19077.00 1077.47 o -4 9 1 5343.77 5100.23 759.75 o -3 9 1 1970.84 2183.57 748.59 o -2 9 1 279.73 982.40 729.47 o 0 1 2 174.73 525.19 3350.00 o -1 2 2 17647.31 14448.00 2347.26 o 0 2 2 7746.94 6804.22 2031.68 o -1 3 2 3233.39 2880.76 1153.29 o 0 3 2 11056.24 9872.57 1462.08 o -2 4 2 871.38 1512.59 1258.18 o -1 4 2 369.91 634.92 866.43 o 0 4 2 7927.92 7002.06 1837.21 o -2 5 2 1342.33 737.12 788.66 o -1 5 2 8838.05 8909.52 806.56 o 0 5 2 6094.73 5524.00 1111.05 o -3 6 2 10303.76 10630.74 1159.85 o -2 6 2 7005.22 7631.49 761.06 o -1 6 2 367.27 404.72 757.61 o 0 6 2 2062.49 2146.06 1047.92 o -3 7 2 3928.67 4000.70 710.41 o -2 7 2 3898.27 4284.50 731.57 o -1 7 2 809.74 899.56 755.63 o 0 7 2 2377.38 2443.13 1070.72 o -4 8 2 2166.48 2601.54 1002.93 o -3 8 2 101.11 706.42 715.91 o -2 8 2 4279.22 4075.43 708.46 o -1 8 2 5262.25 5232.25 738.03 o 0 8 2 2595.86 2056.71 998.81 o -4 9 2 1339.48 1309.56 766.04 o -3 9 2 2903.80 3217.50 701.52 o -2 9 2 2318.76 2035.35 754.06 o 0 1 3 24056.42 23095.32 3241.55 o 0 2 3 759359.31 692941.06 10053.06 o -1 3 3 1198.17 1021.11 1155.18 o 0 3 3 1091.49 519.99 1544.20 o -1 4 3 11646.58 11872.21 935.91 o 0 4 3 459080.31 448118.28 11319.37 o -2 5 3 21916.21 20912.86 877.64 o -1 5 3 1600.68 806.80 826.14 o 0 5 3 571.27 769.52 1073.02 o -2 6 3 261256.33 263728.59 3117.16 o -1 6 3 3414.66 3707.39 754.86 o 0 6 3 77.25 -686.84 1077.72 o -3 7 3 1983.62 2505.87 732.26 o -2 7 3 3695.31 4017.25 694.82 o -1 7 3 5939.67 6559.99 736.79 o 0 7 3 12485.01 14546.40 1147.46 o -3 8 3 3560.46 3117.18 707.06 o -2 8 3 134860.03 147223.06 2906.59 o -1 8 3 606.65 198.34 722.03 o 0 8 3 79312.28 74516.39 2693.65 o -4 9 3 6764.63 6474.40 700.13 o -3 9 3 2367.34 1882.42 715.57 o -2 9 3 1204.87 1479.31 731.02 o 0 1 4 33.62 1598.36 2704.77 o -1 2 4 346148.19 329140.38 3321.61 o 0 2 4 157002.75 151220.84 2368.14 o -1 3 4 2090.57 1697.82 1197.11 o 0 3 4 242206.47 231430.22 3507.49 o -2 4 4 108204.08 104153.22 1610.31 o -1 4 4 243.73 -209.05 946.51 o 0 4 4 115740.16 114613.89 1777.70 o -2 5 4 1450.18 1206.32 829.65 o -1 5 4 120815.01 119037.95 1889.34 o 0 5 4 661.08 866.26 1109.04 o -3 6 4 82181.37 82491.01 2287.18 o -2 6 4 87853.43 90003.33 1343.81 o -1 6 4 144.33 295.35 765.03 o 0 6 4 56681.46 60334.08 2266.44 o -3 7 4 80.03 -135.07 724.09 o -2 7 4 60054.37 62728.24 1044.00 o -1 7 4 632.84 276.79 741.71 o 0 7 4 1082.56 842.15 987.66 o -4 8 4 44425.14 50066.84 1377.27 o -3 8 4 80.40 -91.60 673.06 o -2 8 4 43794.71 45908.22 819.29 o -1 8 4 27984.68 28812.63 1091.42 o 0 8 4 35873.02 31183.84 1643.21 o -4 9 4 958.87 1356.53 740.95 o -3 9 4 26382.78 24972.63 766.02 o -2 9 4 139.02 513.85 693.46 o 0 1 5 19683.06 20870.00 2823.40 o 0 2 5 563265.56 531951.44 7752.05 o -1 3 5 6625.25 6276.92 1126.81 o 0 3 5 9589.96 9933.25 1353.65 o -1 4 5 7836.97 7275.85 933.34 o 0 4 5 286162.13 274634.91 5282.50 o -2 5 5 20107.21 19293.20 832.33 o -1 5 5 10.27 382.12 803.28 o 0 5 5 6585.50 5439.21 1152.70 o -2 6 5 162153.27 163318.91 2773.92 o -1 6 5 5362.09 5536.76 759.46 o 0 6 5 2087.86 2574.13 1029.30 o -3 7 5 7226.05 7618.14 721.11 o -2 7 5 319.19 330.64 725.34 o -1 7 5 9155.54 10317.72 770.15 o 0 7 5 10769.69 11494.47 1036.63 o -3 8 5 5226.17 6211.53 705.27 o -2 8 5 80889.98 86225.20 2116.73 o -1 8 5 430.21 361.16 738.92 o 0 8 5 52887.26 45689.56 2717.99 o -4 9 5 8504.39 9064.10 788.58 o -3 9 5 2466.41 2828.47 725.13 o -2 9 5 2827.09 2274.18 745.72 o 0 0 6 77954.16 88606.63 10565.00 o 0 1 6 12.44 -482.43 2676.52 o -1 2 6 267531.66 256239.30 3008.92 o 0 2 6 72121.48 69152.45 2141.72 o -1 3 6 677.41 282.13 1085.71 o 0 3 6 201995.53 191154.58 4328.84 o -2 4 6 34984.94 32963.36 1370.25 o -1 4 6 498.42 760.68 839.41 o 0 4 6 58935.36 57675.42 1386.05 o -2 5 6 815.45 1153.83 790.48 o -1 5 6 105815.16 104131.96 1472.36 o 0 5 6 891.49 -547.39 1174.25 o -3 6 6 71682.27 71183.61 1903.60 o -2 6 6 44705.05 45754.32 854.12 o -1 6 6 681.21 818.06 744.62 o 0 6 6 14031.16 14560.09 1116.82 o -3 7 6 431.43 823.54 714.18 o -2 7 6 60416.86 61844.81 1134.69 o -1 7 6 455.38 970.58 678.24 o 0 7 6 978.85 227.11 1063.55 o -4 8 6 10202.53 11138.31 1025.37 o -3 8 6 29.65 209.87 706.75 o -2 8 6 23065.38 24071.54 765.03 o -1 8 6 25328.51 25123.71 1025.86 o 0 8 6 18041.54 15301.11 1148.37 o -4 9 6 1122.76 1100.70 734.44 o -3 9 6 25679.90 23103.12 816.89 o -2 9 6 905.33 837.24 719.11 o 0 1 7 1933.15 1853.07 2562.70 o 0 2 7 28494.05 25261.38 1887.39 o -1 3 7 701.74 1203.73 1062.45 o 0 3 7 41.54 -860.26 1458.35 o -1 4 7 2599.10 3528.70 907.85 o 0 4 7 29216.87 28386.57 1228.45 o -2 5 7 483.71 795.41 774.23 o -1 5 7 31.92 -106.96 743.11 o 0 5 7 784.84 746.72 1011.02 o -2 6 7 21222.50 22855.36 785.42 o -1 6 7 3640.32 3390.45 773.20 o 0 6 7 25.20 -276.13 986.29 o -3 7 7 1997.64 1931.18 688.19 o -2 7 7 228.00 218.07 720.46 o -1 7 7 641.92 687.77 718.05 o 0 7 7 1.92 -437.44 1043.37 o -3 8 7 2844.11 3118.13 688.66 o -2 8 7 16907.03 18565.45 771.53 o -1 8 7 121.70 626.46 685.68 o 0 8 7 12589.42 12547.71 1118.49 o -4 9 7 3.18 30.02 687.17 o -3 9 7 346.30 200.49 663.51 o -2 9 7 950.72 749.67 728.12 o 0 0 8 144269.69 164409.53 9167.32 o 0 1 8 21138.89 20099.42 2428.87 o -1 2 8 510303.31 481736.19 6187.44 o 0 2 8 254498.41 238725.28 5692.58 o -1 3 8 7191.07 7557.21 1097.82 o 0 3 8 410539.34 383490.94 8171.65 o -2 4 8 56137.18 54490.09 1479.65 o -1 4 8 10279.46 10875.08 900.87 o 0 4 8 201275.89 195431.91 2842.57 o -2 5 8 26001.81 25823.92 836.56 o -1 5 8 205626.30 201375.97 3411.10 o 0 5 8 864.61 1983.85 1127.22 o -3 6 8 124373.20 128737.93 3407.50 o -2 6 8 136519.00 139151.91 2462.89 o -1 6 8 1938.96 2069.54 722.86 o 0 6 8 21162.38 22481.66 1443.77 o -3 7 8 346.26 254.84 719.50 o -2 7 8 118316.89 123255.04 2690.20 o -1 7 8 14711.97 15918.03 739.78 o 0 7 8 18250.64 20085.05 1107.71 o -4 8 8 16554.42 18168.92 994.21 o -3 8 8 4787.54 4642.27 659.14 o -2 8 8 74750.34 75003.87 2563.80 o -1 8 8 50488.07 49216.45 1766.08 o 0 8 8 53156.45 47590.30 2440.06 o -4 9 8 15728.13 14946.09 705.14 o -3 9 8 55186.24 53100.44 1991.86 o -2 9 8 86.34 567.19 675.28 o 0 1 9 652905.50 605489.38 13773.33 o 0 2 9 424855.78 394390.91 10157.22 o -1 3 9 216759.48 198934.20 2520.24 o 0 3 9 20112.30 18892.71 1380.16 o -1 4 9 361518.16 342563.56 4743.38 o 0 4 9 485911.47 478869.38 10286.51 o -2 5 9 304719.31 295571.31 5472.24 o -1 5 9 7575.89 7262.20 784.99 o 0 5 9 59156.58 64714.68 2484.64 o -2 6 9 312311.25 316408.88 7118.72 o -1 6 9 130348.73 133275.95 3751.24 o 0 6 9 347.38 346.03 1062.82 o -3 7 9 60631.38 65878.95 1431.31 o -2 7 9 14499.51 15024.82 746.79 o -1 7 9 89001.90 97586.98 2868.56 o 0 7 9 109988.52 125858.59 5787.63 o -3 8 9 81662.30 83585.79 2452.14 o -2 8 9 231077.22 230763.39 9988.51 o -1 8 9 1365.22 1558.27 702.65 o 0 8 9 124889.71 112902.71 3800.63 o -4 9 9 53310.89 51248.75 2083.94 o -3 9 9 4507.62 4532.77 764.78 o -2 9 9 21174.34 19293.34 937.58 o 0 0 10 76884.28 94922.80 11086.94 o 0 1 10 15082.58 10475.94 2338.96 o -1 2 10 17488.49 15217.81 1985.88 o 0 2 10 3936.83 3741.31 1769.23 o -1 3 10 13791.73 11321.21 1060.48 o 0 3 10 14365.74 13624.55 1402.50 o -2 4 10 40626.96 42114.35 1377.75 o -1 4 10 3884.31 2880.47 851.43 o 0 4 10 2765.50 2835.78 1153.72 o -2 5 10 1510.46 1328.71 781.45 o -1 5 10 5095.19 4708.30 783.91 o 0 5 10 12528.58 12283.68 1174.05 o -3 6 10 1365.94 2551.08 1074.12 o -2 6 10 907.92 887.63 720.30 o -1 6 10 4396.63 4850.90 719.74 o 0 6 10 14054.89 15084.85 1078.96 o -3 7 10 9721.01 11231.91 705.10 o -2 7 10 3428.18 4061.24 697.13 o -1 7 10 54.66 440.48 696.23 o 0 7 10 67.31 -128.04 932.80 o -4 8 10 9132.61 8348.49 972.61 o -3 8 10 551.12 744.97 684.59 o -2 8 10 767.15 581.65 667.47 o -1 8 10 123.03 39.35 712.26 o 0 8 10 198.64 -757.69 1033.92 o -4 9 10 120.36 147.70 688.06 o -3 9 10 852.60 716.88 730.68 o -2 9 10 5522.97 4512.44 704.71 o 0 1 11 4414.35 4807.27 2235.21 o 0 2 11 403.30 -168.42 1597.23 o -1 3 11 2095.51 1883.46 1068.76 o 0 3 11 2271.29 2343.97 1291.04 o -1 4 11 3475.10 3342.75 868.89 o 0 4 11 543.36 44.48 1122.73 o -2 5 11 3078.23 2908.36 788.82 o -1 5 11 367.72 474.62 742.51 o 0 5 11 495.69 -292.67 1090.93 o -2 6 11 124.69 615.60 717.63 o -1 6 11 511.33 496.12 687.73 o 0 6 11 160.27 -208.74 1038.53 o -3 7 11 132.74 95.04 646.01 o -2 7 11 803.09 749.53 650.13 o -1 7 11 676.84 334.56 708.98 o 0 7 11 2651.81 3210.93 1009.89 o -3 8 11 168.46 -251.91 707.46 o -2 8 11 25.13 508.09 663.46 o -1 8 11 95.86 -18.04 692.60 o 0 8 11 132.28 637.89 946.31 o -4 9 11 1066.47 985.53 679.64 o -3 9 11 157.69 61.31 690.72 o -2 9 11 134.48 808.39 703.05 o 0 0 12 1239803.13 1220139.13 113523.27 o 0 1 12 110683.61 107973.69 2210.59 o -1 2 12 108646.31 102608.51 1885.04 o 0 2 12 67796.09 63990.72 1856.51 o -1 3 12 102488.44 98157.45 1528.68 o 0 3 12 95664.01 94176.57 3322.11 o -2 4 12 668919.81 647035.75 9852.87 o -1 4 12 78865.83 75260.92 1224.55 o 0 4 12 59780.84 58209.52 1740.44 o -2 5 12 40885.02 41209.89 865.48 o -1 5 12 49133.42 48555.18 1195.84 o 0 5 12 64628.70 65719.52 2285.39 o -3 6 12 28639.60 29757.39 1137.70 o -2 6 12 41671.20 43312.73 1048.85 o -1 6 12 52494.45 54744.26 1861.71 o 0 6 12 298454.31 314394.31 11971.23 o -3 7 12 47217.02 49069.00 1396.04 o -2 7 12 28952.89 32073.00 1149.56 o -1 7 12 18963.60 20150.59 857.97 o 0 7 12 13142.84 15219.59 1084.16 o -4 8 12 221288.50 238148.72 11051.46 o -3 8 12 24595.86 24702.52 816.88 o -2 8 12 23214.75 22241.81 1007.52 o -1 8 12 13302.43 12806.35 712.42 o 0 8 12 16639.50 13901.00 1471.74 o -4 9 12 8111.89 8005.62 665.61 o -3 9 12 14235.39 13056.63 731.76 o 0 1 13 2623.13 107.54 1867.93 o 0 2 13 212894.22 210687.94 4096.86 o -1 3 13 648.10 -274.24 978.40 o 0 3 13 1179.43 -575.91 1308.52 o -1 4 13 249.50 505.10 849.52 o 0 4 13 129124.05 124475.20 4628.34 o -2 5 13 314.06 541.71 746.07 o -1 5 13 255.46 568.77 755.91 o 0 5 13 112.37 61.41 1066.79 o -2 6 13 80324.63 82867.30 2034.59 o -1 6 13 1138.34 929.61 684.21 o 0 6 13 80.28 334.70 963.85 o -3 7 13 479.12 1024.86 717.08 o -2 7 13 594.43 372.25 737.08 o -1 7 13 1585.53 1715.63 668.52 o 0 7 13 2077.26 2744.01 898.00 o -3 8 13 2185.85 1477.35 649.66 o -2 8 13 35901.12 35105.95 1798.88 o -1 8 13 70.95 -287.92 653.25 o 0 8 13 25762.77 20150.38 2156.60 o -4 9 13 1679.14 1389.38 631.90 o -3 9 13 103.76 -103.05 682.81 o 0 0 14 734782.69 700572.63 54837.12 o 0 1 14 65690.63 60734.28 1928.52 o -1 2 14 7633.62 7224.14 1579.78 o 0 2 14 334.72 -696.56 1577.46 o -1 3 14 128510.83 126929.27 1690.04 o 0 3 14 3838.49 3199.24 1337.95 o -2 4 14 489210.84 476437.84 11559.79 o -1 4 14 85841.48 88255.88 1795.63 o 0 4 14 4038.69 3640.53 1153.76 o -2 5 14 21824.79 22084.97 753.09 o -1 5 14 1407.78 1209.90 759.40 o 0 5 14 72042.93 72210.41 2238.56 o -3 6 14 988.93 1842.44 919.47 o -2 6 14 12237.58 12504.20 715.18 o -1 6 14 59892.28 63298.89 2067.56 o 0 6 14 246190.73 248215.78 12806.08 o -3 7 14 38267.66 41415.46 888.77 o -2 7 14 446.79 337.78 637.19 o -1 7 14 23365.49 23983.77 953.07 o 0 7 14 12864.38 14771.48 1307.34 o -4 8 14 179610.86 189500.77 9058.95 o -3 8 14 32060.70 34460.90 1210.53 o -2 8 14 3180.81 3373.44 660.11 o -1 8 14 22.31 -58.35 638.43 o 0 8 14 7907.40 6446.53 969.91 o -4 9 14 10504.18 8518.79 702.12 o -3 9 14 33.02 425.18 672.72 o 0 1 15 3982.08 1454.31 1676.85 o 0 2 15 71505.27 69256.32 1585.11 o -1 3 15 8677.23 7637.44 963.81 o 0 3 15 454.89 275.71 1270.49 o -1 4 15 3868.84 3197.83 827.09 o 0 4 15 33481.76 32087.78 1348.17 o -2 5 15 12.60 111.52 727.54 o -1 5 15 1069.46 1353.51 753.61 o 0 5 15 5426.89 5162.84 1028.52 o -2 6 15 18280.21 19665.61 731.87 o -1 6 15 3793.93 3419.92 683.83 o 0 6 15 170.63 825.14 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