# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 61102KH_0m in R-3m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2184.50 _exptl_crystal_F_000 5520.00 _reflns_d_resolution_high 0.7574 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' '-x, -x+y, -z' 'x-y, -y, -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' 'y+2/3, x+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, -y+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' 'y+1/3, x+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' 'x, x-y, z' '-x+y, y, 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' '-y+2/3, -x+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-x+y+2/3, y+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' '-y+1/3, -x+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' _cell_length_a 16.4365 _cell_length_b 16.4365 _cell_length_c 25.1418 _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 -1 2 0 333188.09 412730.38 26886.27 o 0 3 0 126655.51 116586.51 12476.87 o -2 4 0 461928.53 536842.69 24032.24 o -1 5 0 32201.87 35493.26 1444.32 o -3 6 0 70619.54 61101.66 3140.53 o 0 6 0 104.76 1900.20 725.49 o -2 7 0 209657.13 218808.56 8406.00 o -4 8 0 1121489.00 1275744.38 71292.09 o -1 8 0 353833.47 374860.75 16875.32 o -3 9 0 347122.03 352647.09 13861.63 o 0 9 0 293214.25 310754.16 21604.15 o -5 10 0 2765260.50 3203365.25 207028.81 o -2 10 0 40398.07 39393.51 1888.56 o -4 11 0 1318.22 2517.75 177.25 o -1 11 0 26226.91 24477.35 1257.33 o -6 12 0 56877.24 55230.04 3061.44 o -3 12 0 76412.22 75263.11 3234.72 o 0 12 0 0.06 542.77 128.50 o -5 13 0 7657.13 8009.71 349.38 o -2 13 0 35141.43 33821.11 1408.45 o -7 14 0 10816.70 10124.63 586.04 o -4 14 0 50054.69 48853.10 1866.41 o -1 14 0 364728.13 362952.22 15451.53 o -6 15 0 547.62 1368.12 191.32 o -3 15 0 19079.00 18914.26 860.20 o 0 15 0 253058.86 259312.55 13403.93 o -8 16 0 7158.50 7630.92 496.68 o -5 16 0 81871.57 79159.62 2402.14 o -2 16 0 3347.26 3801.54 142.56 o -7 17 0 889.93 1394.39 87.46 o -4 17 0 13317.46 16051.44 728.91 o -1 17 0 5310.14 5463.87 211.76 o -9 18 0 491547.16 486732.44 17709.50 o -6 18 0 2731.54 3122.69 165.79 o -3 18 0 10.73 345.36 110.61 o 0 18 0 45863.98 49424.46 1551.72 o -8 19 0 58059.51 57253.17 2016.12 o -5 19 0 27286.16 28176.59 716.79 o -2 19 0 733.39 1071.56 179.34 o -10 20 0 106751.63 105647.81 7033.82 o -7 20 0 26722.15 27807.85 677.59 o -4 20 0 10888.11 12058.38 325.75 o -9 21 0 14631.12 15134.47 778.69 o -6 21 0 29637.67 30524.82 977.18 o 0 2 1 72290.64 68968.52 9923.51 o -2 3 1 6519.53 8149.50 420.64 o -4 4 1 753.27 1866.70 148.17 o -1 4 1 20498.35 18829.95 881.62 o -3 5 1 4713.35 6317.38 152.93 o 0 5 1 10140.05 10976.21 780.14 o -5 6 1 5961.05 7604.44 270.97 o -2 6 1 19879.83 18657.54 663.68 o -7 7 1 8382.58 10456.71 684.16 o -4 7 1 1158.82 1601.34 84.11 o -1 7 1 24563.79 27227.96 1110.04 o -6 8 1 14261.34 13458.73 483.04 o -3 8 1 71860.29 73954.70 3079.36 o 0 8 1 2999.61 3332.18 230.70 o -8 9 1 16711.55 17903.77 679.29 o -5 9 1 36454.09 34800.54 1136.39 o -2 9 1 43188.85 44716.57 2099.87 o -10 10 1 818.52 2244.75 882.88 o -7 10 1 1417.77 1789.69 81.50 o -4 10 1 97044.31 93241.65 3677.84 o -1 10 1 1790.82 2188.18 76.83 o -9 11 1 1042.47 1371.24 61.75 o -6 11 1 930.11 1753.32 317.63 o -3 11 1 30195.93 28658.83 1287.46 o 0 11 1 1733.80 3014.09 472.65 o -11 12 1 66694.52 62619.43 3116.57 o -8 12 1 32583.93 32767.19 1193.77 o -5 12 1 272200.41 270148.00 11407.78 o -2 12 1 3407.97 3757.27 186.60 o -13 13 1 38.11 189.73 73.59 o -10 13 1 86.70 467.95 77.68 o -7 13 1 513.16 868.67 78.26 o -4 13 1 3031.89 3911.83 276.45 o -1 13 1 550.05 938.82 67.26 o -12 14 1 1230.07 1576.47 112.24 o -9 14 1 4929.05 4915.01 159.44 o -6 14 1 19049.15 18762.74 799.65 o -3 14 1 12421.67 12354.20 509.11 o 0 14 1 469.72 844.14 109.08 o -14 15 1 27848.33 27583.79 906.99 o -11 15 1 260.71 582.67 58.00 o -8 15 1 999.57 1341.65 66.24 o -5 15 1 2042.28 2415.39 144.68 o -2 15 1 15776.94 15550.41 568.51 o -16 16 1 22625.76 22675.50 1394.79 o -13 16 1 26321.13 26359.70 1015.70 o -10 16 1 4118.88 4293.89 206.72 o -7 16 1 82012.19 82307.77 2662.98 o -4 16 1 6706.59 7054.26 230.97 o -1 16 1 44408.27 43060.02 1259.37 o -15 17 1 16041.42 15918.64 553.05 o -12 17 1 6770.90 7395.10 433.68 o -9 17 1 1218.84 1638.33 156.85 o -6 17 1 4385.92 4802.70 204.07 o -3 17 1 20816.73 21346.26 598.48 o 0 17 1 80835.91 85324.55 4191.75 o -17 18 1 123.71 480.02 111.54 o -14 18 1 13381.51 13431.30 497.91 o -11 18 1 3036.82 3296.76 213.12 o -8 18 1 38.09 477.01 128.62 o -5 18 1 320.87 1080.93 381.09 o -2 18 1 4221.81 5528.44 427.04 o -16 19 1 9938.35 10181.35 359.27 o -13 19 1 6497.74 6885.22 277.88 o -10 19 1 1886.66 2084.63 162.35 o -7 19 1 32.70 186.18 88.68 o -4 19 1 155.51 333.36 99.72 o -1 19 1 1182.39 1374.11 174.00 o -15 20 1 31376.11 32182.30 662.71 o -12 20 1 6655.46 6892.49 247.94 o -9 20 1 53864.48 49142.32 1809.22 o -6 20 1 1687.59 1793.58 154.75 o -3 20 1 41.94 103.79 117.67 o -14 21 1 99.70 199.54 101.75 o -11 21 1 114.05 147.66 79.12 o -8 21 1 15204.73 15063.45 829.99 o 0 1 2 1298206.00 1086352.25 6629.45 o -2 2 2 129843.15 158553.59 8516.77 o -1 3 2 101044.28 106268.23 4930.31 o -3 4 2 319430.72 355589.34 9950.94 o 0 4 2 4772050.50 5387232.50 474168.00 o -5 5 2 59347.16 62467.54 4096.98 o -2 5 2 17.48 662.52 116.32 o -4 6 2 137195.00 136364.70 3163.93 o -1 6 2 617289.44 621421.81 28958.86 o -6 7 2 119804.27 113710.58 4981.50 o -3 7 2 73038.16 78344.05 2852.57 o 0 7 2 126980.45 125989.48 7574.14 o -8 8 2 378419.53 393642.81 31733.71 o -5 8 2 3821.40 5027.84 236.83 o -2 8 2 182821.58 187102.08 8139.19 o -7 9 2 470.45 1340.87 168.45 o -4 9 2 837444.31 871542.38 36936.39 o -1 9 2 94558.45 97418.08 4181.64 o -9 10 2 898119.81 955703.50 42962.92 o -6 10 2 274910.13 295256.31 8483.18 o -3 10 2 38306.46 34800.92 1718.29 o 0 10 2 5897.92 6498.74 363.47 o -11 11 2 16960.43 16069.99 939.38 o -8 11 2 167173.30 169312.98 7587.42 o -5 11 2 17695.65 17938.67 747.14 o -2 11 2 124789.11 126316.03 6112.91 o -10 12 2 12192.01 12566.78 837.37 o -7 12 2 201619.00 205093.78 6749.27 o -4 12 2 26722.07 26146.22 1191.81 o -1 12 2 101317.39 101437.90 5323.10 o -12 13 2 2718.81 2787.31 128.15 o -9 13 2 135.39 395.05 43.26 o -6 13 2 5082.65 4974.67 318.53 o -3 13 2 157510.06 152107.03 6375.79 o 0 13 2 206324.36 205674.80 13624.87 o -14 14 2 239583.58 242190.42 17722.23 o -11 14 2 45351.82 43296.22 1849.34 o -8 14 2 18765.33 20274.44 625.17 o -5 14 2 879284.50 944505.50 33445.07 o -2 14 2 8370.86 8261.76 319.39 o -13 15 2 734.83 1870.80 591.85 o -10 15 2 7698.63 8183.56 371.62 o -7 15 2 3311.39 3515.85 205.79 o -4 15 2 49319.59 48620.32 1586.00 o -1 15 2 74158.75 72730.36 2155.50 o -15 16 2 6294.57 6492.09 268.62 o -12 16 2 20499.62 20556.78 1088.39 o -9 16 2 71885.17 68624.66 2096.46 o -6 16 2 40139.71 40128.24 1369.94 o -3 16 2 56260.64 55914.56 1906.53 o 0 16 2 3629.04 3430.60 233.04 o -17 17 2 36447.51 35889.45 1680.89 o -14 17 2 9042.08 9547.07 291.38 o -11 17 2 34086.75 33494.63 1167.22 o -8 17 2 7548.63 8774.47 354.60 o -5 17 2 57763.90 57395.88 2314.68 o -2 17 2 51571.98 50553.59 1796.09 o -16 18 2 2029.60 2499.28 150.46 o -13 18 2 229847.20 232210.20 7827.25 o -10 18 2 69051.60 67092.40 2746.47 o -7 18 2 8807.00 8378.76 322.95 o -4 18 2 472.31 731.62 92.24 o -1 18 2 36494.98 39057.34 850.28 o -18 19 2 1970.76 2368.89 180.83 o -15 19 2 199500.92 203846.72 8278.37 o -12 19 2 10077.05 10717.68 476.50 o -9 19 2 117997.77 114733.87 3421.52 o -6 19 2 4518.26 5281.15 420.36 o -3 19 2 3109.00 3755.38 335.28 o -17 20 2 5134.39 5341.21 255.57 o -14 20 2 46196.06 47385.12 1634.13 o -11 20 2 231.77 772.89 103.61 o -8 20 2 38403.07 37010.73 1811.06 o -5 20 2 18778.98 19872.26 467.07 o -13 21 2 37896.06 36936.74 1436.44 o -10 21 2 24261.57 23730.24 739.10 o -7 21 2 10449.94 10738.06 627.11 o 0 0 3 33728.86 38302.80 375.65 o -1 2 3 24094.95 22033.01 856.14 o -3 3 3 18346.23 16969.92 1089.93 o 0 3 3 138067.09 136639.13 11015.02 o -2 4 3 548.27 715.37 70.17 o -4 5 3 10382.22 12264.67 407.27 o -1 5 3 165909.97 161490.08 7331.19 o -6 6 3 28.56 1742.06 415.02 o -3 6 3 1556.21 1322.68 120.94 o 0 6 3 610624.31 651841.69 43783.29 o -5 7 3 28626.53 28085.68 720.27 o -2 7 3 1209.29 1218.34 55.98 o -7 8 3 9764.24 10089.05 420.79 o -4 8 3 50279.28 48375.91 1692.03 o -1 8 3 62276.50 63761.68 2429.07 o -9 9 3 168845.52 178035.94 11770.13 o -6 9 3 144.68 962.66 202.75 o -3 9 3 20151.09 19600.33 914.97 o 0 9 3 8485.83 9381.52 511.43 o -8 10 3 55673.16 54379.59 2235.31 o -5 10 3 19722.88 20232.62 735.00 o -2 10 3 71035.50 70152.91 2942.25 o -10 11 3 29498.87 28056.28 1249.75 o -7 11 3 4344.04 4693.03 179.55 o -4 11 3 25351.79 26810.28 1164.58 o -1 11 3 4854.73 5261.45 174.16 o -12 12 3 17679.18 17110.69 1247.25 o -9 12 3 41016.27 40821.48 1794.70 o -6 12 3 13055.08 13142.48 546.06 o -3 12 3 1317.18 1803.93 119.17 o 0 12 3 2920.46 3480.44 423.54 o -11 13 3 1993.55 2328.48 137.44 o -8 13 3 3273.46 3629.48 138.04 o -5 13 3 86245.88 84853.59 3472.32 o -2 13 3 25064.67 24127.09 1003.18 o -13 14 3 258.57 364.87 71.52 o -10 14 3 41.74 690.77 118.16 o -7 14 3 7126.27 6605.60 218.12 o -4 14 3 53024.13 51972.89 1859.10 o -1 14 3 5581.62 6080.75 278.29 o -15 15 3 7856.98 7798.90 670.93 o -12 15 3 31699.08 31338.42 1409.23 o -9 15 3 79.26 678.35 100.80 o -6 15 3 96.77 515.58 108.33 o -3 15 3 4565.00 4673.37 141.49 o 0 15 3 21455.60 21456.14 1551.27 o -14 16 3 18401.33 18619.35 803.28 o -11 16 3 65779.63 62819.41 2932.40 o -8 16 3 34030.56 32645.69 1260.89 o -5 16 3 109061.13 109064.44 3733.48 o -2 16 3 4450.65 4672.29 151.54 o -16 17 3 284.83 403.26 107.08 o -13 17 3 5646.39 5886.90 220.29 o -10 17 3 7185.99 7350.40 445.45 o -7 17 3 8891.77 8443.92 275.92 o -4 17 3 23152.57 23564.73 963.27 o -1 17 3 31308.34 31158.70 747.95 o -18 18 3 10276.31 10751.89 400.66 o -15 18 3 40644.84 39570.33 1426.30 o -12 18 3 1958.85 2442.73 220.23 o -9 18 3 24.36 241.19 83.93 o -6 18 3 3451.67 3534.03 155.56 o -3 18 3 4948.19 5072.31 222.29 o 0 18 3 14397.27 15474.81 1120.98 o -17 19 3 3488.58 3733.65 202.58 o -14 19 3 35380.51 36456.79 1476.66 o -11 19 3 88.39 212.49 86.86 o -8 19 3 9.03 323.69 114.29 o -5 19 3 1325.69 1472.93 164.99 o -2 19 3 7670.03 7844.10 426.81 o -16 20 3 18764.84 18739.12 609.89 o -13 20 3 23424.89 23186.27 1017.84 o -10 20 3 10042.13 9728.89 275.46 o -7 20 3 12915.82 13225.19 454.47 o -4 20 3 2906.57 3229.31 216.79 o -12 21 3 2778.37 3142.38 166.34 o -9 21 3 35464.90 34944.54 1386.26 o -1 1 4 164116.41 172630.30 5598.54 o 0 2 4 362094.38 387181.53 31589.89 o -2 3 4 401868.63 443215.13 13194.45 o -4 4 4 1407128.88 1619422.75 66899.07 o -1 4 4 419336.66 432785.75 20022.43 o -3 5 4 48744.16 57795.66 1985.48 o 0 5 4 2258761.75 2469690.25 170292.91 o -5 6 4 95410.73 91835.51 3251.22 o -2 6 4 37528.32 34575.77 1158.80 o -7 7 4 307.43 847.68 69.99 o -4 7 4 227696.11 217032.78 7637.60 o -1 7 4 695.94 888.67 89.87 o -6 8 4 149781.86 146056.58 4594.05 o -3 8 4 316192.63 309577.06 11889.85 o 0 8 4 309565.69 316739.50 16338.58 o -8 9 4 424251.44 450196.13 21266.82 o -5 9 4 6912.82 7991.08 259.04 o -2 9 4 136202.45 127438.34 4951.43 o -10 10 4 834231.56 851300.19 47823.41 o -7 10 4 98524.95 93381.08 3027.07 o -4 10 4 36775.51 32974.52 1538.41 o -1 10 4 326436.69 331968.47 12987.01 o -9 11 4 3253.51 3886.71 252.71 o -6 11 4 174474.55 178005.42 5267.68 o -3 11 4 70875.95 68930.95 2923.43 o 0 11 4 15439.07 16080.55 1605.15 o -11 12 4 94203.99 87195.22 4104.19 o -8 12 4 31889.71 31905.99 1188.37 o -5 12 4 66035.95 63136.24 2612.21 o -2 12 4 5083.72 5258.72 278.94 o -13 13 4 9.60 4678.87 3119.13 o -10 13 4 49001.41 46180.86 2032.21 o -7 13 4 18103.81 19404.28 869.61 o -4 13 4 597396.69 613501.63 24521.70 o -1 13 4 62268.28 64035.54 2718.66 o -12 14 4 23619.85 23203.66 1193.96 o -9 14 4 319604.19 317756.47 11477.58 o -6 14 4 190241.91 185320.14 7769.52 o -3 14 4 22315.15 23541.34 991.50 o 0 14 4 11374.39 12075.59 754.65 o -14 15 4 6531.81 6658.41 394.99 o -11 15 4 45808.27 43587.75 1892.20 o -8 15 4 6455.21 6565.08 259.11 o -5 15 4 216434.69 214197.45 7954.20 o -2 15 4 49976.11 51175.81 2049.54 o -16 16 4 68163.38 67157.23 4497.96 o -13 16 4 11014.37 11050.77 563.16 o -10 16 4 2727.10 3344.27 292.28 o -7 16 4 13755.50 14673.70 527.27 o -4 16 4 25108.54 24668.39 933.59 o -1 16 4 48304.29 49023.49 1508.80 o -15 17 4 39942.73 39037.96 1544.95 o -12 17 4 14535.82 13933.71 571.36 o -9 17 4 23490.71 21761.32 1085.46 o -6 17 4 55522.40 53330.56 1700.98 o -3 17 4 1103.98 1621.02 117.21 o 0 17 4 202.15 1004.55 498.13 o -17 18 4 1212.57 2285.74 461.23 o -14 18 4 228183.27 226328.39 9843.94 o -11 18 4 22464.24 22244.02 889.19 o -8 18 4 3208.02 3860.61 330.29 o -5 18 4 73466.24 74899.29 2069.84 o -2 18 4 163.01 589.67 105.10 o -16 19 4 10900.73 11038.40 319.71 o -13 19 4 67630.48 68291.55 2866.25 o -10 19 4 4070.67 4272.23 162.35 o -7 19 4 1285.96 1415.07 103.90 o -4 19 4 65707.41 67812.65 2409.30 o -1 19 4 126589.61 135237.36 2711.41 o -15 20 4 34686.30 36243.03 905.55 o -12 20 4 44895.92 45008.81 1283.17 o -9 20 4 43066.81 41616.64 1070.93 o -6 20 4 60405.41 60960.36 2465.41 o -14 21 4 12890.13 12755.42 593.92 o -11 21 4 47869.71 46423.51 1138.05 o -8 21 4 203.06 672.87 127.15 o 0 1 5 115037.73 120115.73 4144.78 o -2 2 5 72779.44 80989.63 3408.57 o -1 3 5 82211.50 80789.91 3184.84 o -3 4 5 153160.11 156915.63 4836.22 o 0 4 5 97947.38 84763.61 6061.28 o -5 5 5 367265.34 360360.63 21174.31 o -2 5 5 8881.05 9326.31 390.15 o -4 6 5 20179.48 18932.69 585.28 o -1 6 5 303993.44 300569.50 12735.30 o -6 7 5 21478.95 22638.33 866.30 o -3 7 5 11331.95 9333.34 316.65 o 0 7 5 431347.97 453220.34 32271.12 o -8 8 5 20007.78 22467.69 1590.71 o -5 8 5 5576.25 6053.54 207.28 o -2 8 5 17143.21 15132.59 727.64 o -7 9 5 40782.60 39693.75 1418.49 o -4 9 5 34483.23 33698.01 1394.50 o -1 9 5 165455.00 155308.02 5165.68 o -9 10 5 52290.90 46519.66 1738.71 o -6 10 5 44543.75 44142.34 1444.87 o -3 10 5 70291.12 66443.65 2976.86 o 0 10 5 302707.75 305638.13 16022.97 o -11 11 5 54094.21 51785.48 2637.65 o -8 11 5 6888.09 7010.96 329.67 o -5 11 5 37360.43 36313.20 1546.01 o -2 11 5 552.97 965.56 70.20 o -10 12 5 76945.80 71637.33 2993.61 o -7 12 5 59630.82 58707.73 2099.34 o -4 12 5 8527.95 9068.86 329.31 o -1 12 5 5951.85 5795.15 260.77 o -12 13 5 56.50 452.60 122.97 o -9 13 5 201965.11 194203.63 7434.27 o -6 13 5 4683.60 5350.63 252.68 o -3 13 5 3041.10 3724.46 142.05 o 0 13 5 389.66 741.67 185.31 o -14 14 5 32.95 742.73 435.45 o -11 14 5 10845.53 10906.30 392.34 o -8 14 5 78358.02 76934.54 2879.06 o -5 14 5 27841.32 28776.31 957.60 o -2 14 5 45781.22 45792.25 1778.04 o -13 15 5 5512.79 6025.66 454.10 o -10 15 5 35836.23 34132.46 1335.27 o -7 15 5 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