# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' E113A STOE IPDS MEASUREMENT' _shelx_refln_list_code 4 _shelx_F_calc_maximum 770.20 _exptl_crystal_F_000 1720.00 _reflns_d_resolution_high 0.7868 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' _cell_length_a 22.7171 _cell_length_b 7.3151 _cell_length_c 18.2047 _cell_angle_alpha 90.000 _cell_angle_beta 120.342 _cell_angle_gamma 90.000 _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 2 0 0 593200.38 564550.81 4657.27 o 4 0 0 189978.45 197039.17 15987.00 o 6 0 0 48352.59 50021.93 2981.92 o 8 0 0 85066.41 84776.80 3149.16 o 10 0 0 45634.16 44190.17 348.75 o 12 0 0 118737.77 113626.23 1570.85 o 14 0 0 112501.34 106701.63 6111.60 o 16 0 0 99408.20 92245.73 4119.99 o 18 0 0 61996.65 60704.58 1841.66 o 20 0 0 23611.03 23145.70 1021.45 o 22 0 0 12115.43 12943.94 277.53 o 24 0 0 2532.23 2687.10 285.45 o 1 1 0 57476.89 63962.05 1871.36 o 3 1 0 169111.25 178974.50 5638.80 o 5 1 0 227125.03 220864.05 5340.83 o 7 1 0 223098.42 222790.09 10232.64 o 9 1 0 161322.94 158167.44 5075.48 o 11 1 0 105887.72 100218.45 1989.06 o 13 1 0 51603.54 48429.87 1231.67 o 15 1 0 27001.03 26891.71 476.47 o 17 1 0 10743.54 10891.21 258.85 o 19 1 0 4659.03 4914.12 162.31 o 21 1 0 4913.41 5583.33 188.71 o 23 1 0 5058.87 5543.18 187.03 o 0 2 0 14133.32 16416.25 1269.52 o 2 2 0 33294.37 34144.43 1154.17 o 4 2 0 40793.77 42941.38 1397.46 o 6 2 0 25189.34 24501.62 670.23 o 8 2 0 11722.56 11240.68 323.13 o 10 2 0 29976.16 29725.18 859.31 o 12 2 0 24946.46 23886.72 518.78 o 14 2 0 7750.07 7881.16 177.68 o 16 2 0 459.77 488.95 136.13 o 18 2 0 2110.64 2318.67 149.71 o 20 2 0 1284.08 1278.66 161.09 o 22 2 0 1755.13 1757.67 159.23 o 24 2 0 1721.20 1833.14 216.70 o 1 3 0 11381.10 13258.85 261.15 o 3 3 0 2836.76 3448.90 209.62 o 5 3 0 18171.55 19803.91 617.89 o 7 3 0 20020.25 18774.26 607.78 o 9 3 0 36031.94 33539.24 957.39 o 11 3 0 41459.76 38989.82 1640.94 o 13 3 0 17381.74 17270.82 659.21 o 15 3 0 63.30 -24.81 135.21 o 17 3 0 176.86 278.93 188.93 o 19 3 0 1390.21 1665.36 177.61 o 21 3 0 62.59 29.20 145.42 o 23 3 0 1374.78 1234.18 191.24 o 0 4 0 245254.61 239279.88 9130.27 o 2 4 0 196730.44 185730.48 4472.74 o 4 4 0 104835.67 104276.10 2174.89 o 6 4 0 31145.89 30586.50 1567.03 o 8 4 0 7812.19 7105.10 318.52 o 10 4 0 10143.87 10143.72 315.29 o 12 4 0 24306.97 22655.42 925.46 o 14 4 0 38442.19 37364.28 1216.08 o 16 4 0 35481.04 35173.75 1349.91 o 18 4 0 26343.30 28012.69 1223.28 o 20 4 0 11183.43 11359.00 367.33 o 22 4 0 3247.20 3040.70 179.46 o 1 5 0 102935.09 95477.77 2413.12 o 3 5 0 92143.05 88288.32 2548.44 o 5 5 0 87277.52 84328.09 3000.47 o 7 5 0 94682.71 93906.41 3999.21 o 9 5 0 89575.09 86363.19 3517.56 o 11 5 0 71541.95 65669.24 3498.52 o 13 5 0 44629.46 44641.23 2781.43 o 15 5 0 21898.12 21504.45 1151.17 o 17 5 0 9285.36 9524.26 499.31 o 19 5 0 6224.99 6830.26 376.61 o 21 5 0 5383.11 3964.54 416.41 o 0 6 0 18289.63 18438.96 416.70 o 2 6 0 26644.04 26024.06 681.48 o 4 6 0 51263.20 47123.96 1491.26 o 6 6 0 55849.65 55403.22 822.24 o 8 6 0 62816.46 63841.84 1399.28 o 10 6 0 44292.09 44969.49 1456.82 o 12 6 0 20854.45 19602.41 1029.35 o 14 6 0 9306.83 9441.29 446.51 o 16 6 0 4337.94 4093.93 177.49 o 18 6 0 4497.83 4837.39 355.74 o 1 7 0 16061.16 14972.21 441.91 o 3 7 0 13694.40 13449.07 326.48 o 5 7 0 5452.01 5241.06 197.24 o 7 7 0 1456.81 1401.61 185.02 o 9 7 0 45.99 44.22 214.81 o 11 7 0 51.47 117.66 205.47 o 13 7 0 1123.54 1081.08 198.99 o 15 7 0 5599.47 5014.28 194.46 o 0 8 0 11333.63 11148.63 357.74 o 2 8 0 9201.57 9233.33 409.70 o 4 8 0 3691.10 3760.16 211.93 o 6 8 0 32.70 96.06 169.75 o 8 8 0 347.87 442.23 178.50 o 10 8 0 8.80 -31.61 232.33 o 12 8 0 632.52 340.98 235.82 o 1 9 0 10013.12 9491.53 233.50 o 3 9 0 8939.25 8810.42 413.34 o 5 9 0 9245.57 9281.16 375.30 o -25 1 1 267.36 435.02 195.23 o -23 1 1 1742.47 1671.87 173.55 o -21 1 1 6018.39 5979.34 249.45 o -19 1 1 13739.24 14680.07 223.97 o -17 1 1 15839.78 15244.13 317.86 o -15 1 1 6815.58 6477.88 155.43 o -13 1 1 612.19 566.81 135.41 o -11 1 1 6899.03 7483.91 164.73 o -9 1 1 2633.13 2838.78 154.74 o -7 1 1 91536.20 96612.76 2343.88 o -5 1 1 199949.98 204747.34 7708.72 o -3 1 1 59115.88 65081.36 1692.26 o -1 1 1 214491.88 214639.34 6785.87 o 1 1 1 115193.41 116245.16 4767.99 o 3 1 1 69330.70 69563.24 1448.44 o 5 1 1 11959.98 12703.40 578.60 o 7 1 1 18648.21 19069.17 324.61 o 9 1 1 23787.07 24361.76 232.19 o 11 1 1 45782.39 43991.99 1653.14 o 13 1 1 37682.23 37376.61 637.60 o 15 1 1 37726.78 35515.36 447.16 o 17 1 1 28182.04 26638.21 347.04 o 19 1 1 14748.32 14398.06 518.32 o 21 1 1 4912.04 4994.41 161.99 o 23 1 1 1009.79 766.16 166.89 o -24 2 1 1083.30 1172.17 186.97 o -22 2 1 96.05 95.29 144.75 o -20 2 1 12.64 -30.71 129.86 o -18 2 1 450.58 644.32 221.48 o -16 2 1 4038.81 4001.04 147.11 o -14 2 1 26639.49 27502.53 396.55 o -12 2 1 88206.36 83940.48 2229.34 o -10 2 1 131115.91 126670.52 2505.34 o -8 2 1 151870.84 145634.25 3045.76 o -6 2 1 174820.89 181303.75 6445.83 o -4 2 1 99967.34 106954.60 3249.49 o -2 2 1 37666.12 38452.53 1001.90 o 0 2 1 26451.92 27571.75 695.61 o 2 2 1 85823.91 89420.84 3526.84 o 4 2 1 257409.25 260357.59 5489.37 o 6 2 1 367419.34 365130.25 11418.39 o 8 2 1 341138.91 319863.63 7666.73 o 10 2 1 179359.05 175459.31 4998.55 o 12 2 1 50944.47 51490.49 764.14 o 14 2 1 10264.00 10656.42 184.80 o 16 2 1 12126.88 11991.34 293.15 o 18 2 1 11358.30 11420.48 508.76 o 20 2 1 16372.92 16296.05 592.07 o 22 2 1 17397.29 16991.22 548.87 o -23 3 1 919.18 965.99 193.21 o -21 3 1 5905.66 6409.09 212.31 o -19 3 1 17084.46 17130.48 453.94 o -17 3 1 21724.73 21824.22 518.93 o -15 3 1 9046.84 9417.30 275.31 o -13 3 1 12623.43 12416.78 242.10 o -11 3 1 11501.64 11183.93 274.21 o -9 3 1 37061.76 35081.57 1300.18 o -7 3 1 57574.46 55803.67 2177.08 o -5 3 1 154057.30 152971.70 5107.98 o -3 3 1 187010.83 187656.20 4895.58 o -1 3 1 233923.39 234086.45 5553.15 o 1 3 1 139869.61 137663.31 2243.79 o 3 3 1 93600.33 90305.26 2016.58 o 5 3 1 120756.06 122748.96 4201.10 o 7 3 1 67431.18 61345.73 2040.20 o 9 3 1 67492.57 64988.38 2243.49 o 11 3 1 59777.83 60269.88 1502.64 o 13 3 1 76947.13 75930.83 2285.58 o 15 3 1 44697.02 45497.99 1503.28 o 17 3 1 44191.30 47016.32 1536.08 o 19 3 1 20277.84 21212.01 741.32 o 21 3 1 12741.76 13103.96 519.38 o -22 4 1 1991.64 1975.39 183.38 o -20 4 1 2916.62 3336.60 244.26 o -18 4 1 2758.52 2984.54 168.37 o -16 4 1 11456.88 11890.44 564.03 o -14 4 1 10835.12 10985.21 373.32 o -12 4 1 5954.07 5739.79 266.81 o -10 4 1 9214.93 8749.29 298.80 o -8 4 1 14706.45 15119.91 764.20 o -6 4 1 15644.41 15337.60 353.18 o -4 4 1 44836.24 45083.50 1287.02 o -2 4 1 77158.70 74692.56 1981.55 o 0 4 1 63816.87 64107.95 1100.18 o 2 4 1 65074.75 64164.61 1322.45 o 4 4 1 33167.91 30703.71 329.26 o 6 4 1 25020.25 24479.42 984.91 o 8 4 1 15131.33 15940.50 744.29 o 10 4 1 11618.18 12152.18 585.42 o 12 4 1 18796.47 18208.05 718.77 o 14 4 1 29931.18 30560.78 1065.62 o 16 4 1 17148.97 17536.70 724.91 o 18 4 1 9787.79 11105.41 466.47 o 20 4 1 6053.97 6290.65 316.41 o -21 5 1 1379.48 1443.11 216.00 o -19 5 1 1520.69 1509.53 181.80 o -17 5 1 1112.01 1127.27 168.48 o -15 5 1 603.46 538.33 156.06 o -13 5 1 7333.48 7446.84 360.49 o -11 5 1 16481.53 15417.57 666.94 o -9 5 1 9188.54 8870.25 323.63 o -7 5 1 296.20 382.97 161.25 o -5 5 1 5163.04 5022.92 183.64 o -3 5 1 15891.53 14543.02 493.27 o -1 5 1 9512.09 9215.22 223.18 o 1 5 1 73.21 97.18 140.93 o 3 5 1 3044.05 2910.08 185.77 o 5 5 1 3940.49 3746.84 205.52 o 7 5 1 4588.47 4297.89 159.77 o 9 5 1 2508.99 2393.13 190.08 o 11 5 1 251.06 495.08 157.70 o 13 5 1 856.42 850.68 157.51 o 15 5 1 2733.07 2631.88 186.38 o 17 5 1 1909.78 2028.85 186.71 o 19 5 1 302.74 482.64 193.02 o -18 6 1 5.12 202.13 206.08 o -16 6 1 147.96 102.42 185.56 o -14 6 1 2318.81 2553.88 220.94 o -12 6 1 7099.53 7122.85 391.30 o -10 6 1 14656.79 14609.03 358.96 o -8 6 1 23820.16 23510.69 1223.64 o -6 6 1 16552.83 16088.22 433.79 o -4 6 1 3616.93 3890.52 204.23 o -2 6 1 264.66 600.42 202.06 o 0 6 1 1278.21 1453.93 185.06 o 2 6 1 4469.07 4178.47 171.19 o 4 6 1 33035.75 32604.72 779.48 o 6 6 1 53358.05 50065.37 854.39 o 8 6 1 43759.59 43814.60 1910.60 o 10 6 1 20459.63 20039.90 1129.68 o 12 6 1 8127.76 7443.24 423.14 o 14 6 1 608.24 583.47 171.87 o 16 6 1 175.86 109.15 209.11 o 18 6 1 955.35 970.86 262.53 o -15 7 1 4409.51 4386.02 241.32 o -13 7 1 4984.53 4586.17 204.93 o -11 7 1 6858.38 6794.83 243.60 o -9 7 1 10645.35 10542.37 338.89 o -7 7 1 11312.82 11927.33 210.86 o -5 7 1 24965.31 24737.48 470.76 o -3 7 1 37302.39 35704.49 894.75 o -1 7 1 35787.57 34487.68 763.53 o 1 7 1 34567.72 34529.46 840.76 o 3 7 1 35706.03 34811.18 803.16 o 5 7 1 25536.62 25162.41 690.20 o 7 7 1 24657.01 25075.15 814.78 o 9 7 1 22196.00 22682.44 683.88 o 11 7 1 15912.69 16140.02 358.21 o 13 7 1 14872.69 15121.01 571.54 o 15 7 1 14082.82 13061.69 931.04 o -12 8 1 3230.79 2851.75 258.08 o -10 8 1 3440.83 3079.06 227.49 o -8 8 1 4682.21 4809.40 221.44 o -6 8 1 10528.89 10157.17 373.78 o -4 8 1 19474.92 18814.66 669.33 o -2 8 1 31813.14 32147.42 1111.73 o 0 8 1 35060.05 34461.79 1024.20 o 2 8 1 28813.01 28202.29 805.64 o 4 8 1 15331.58 14722.71 382.90 o 6 8 1 9676.18 9459.93 253.28 o 8 8 1 6812.75 6818.54 301.51 o 10 8 1 7777.39 7238.55 364.95 o -5 9 1 1109.46 891.29 214.51 o -3 9 1 408.13 604.67 225.17 o -1 9 1 845.91 788.00 197.97 o 1 9 1 4452.25 4156.29 215.70 o 3 9 1 8200.68 8165.76 242.56 o 5 9 1 9163.45 8688.54 430.36 o -26 0 2 1429.95 1154.57 475.47 o -24 0 2 82.73 190.88 232.33 o -22 0 2 1003.13 1189.84 248.29 o -20 0 2 1746.33 2038.08 200.54 o -18 0 2 740.34 607.47 204.34 o -16 0 2 3082.63 3304.24 221.99 o -14 0 2 3343.47 3019.53 228.49 o -12 0 2 9022.19 9579.03 231.72 o -10 0 2 6191.35 6760.13 231.02 o -8 0 2 17331.86 20037.03 687.81 o -6 0 2 105242.42 110051.04 4754.36 o -4 0 2 144921.59 153306.98 1231.67 o -2 0 2 139760.59 162331.20 15397.77 o 0 0 2 104980.91 125584.16 5205.09 o 2 0 2 18189.03 19403.30 496.90 o 4 0 2 122559.90 124276.13 1995.96 o 6 0 2 14068.01 15482.53 1009.89 o 8 0 2 6277.07 6636.92 258.36 o 10 0 2 36766.95 36198.18 358.24 o 12 0 2 104995.31 97234.80 2616.24 o 14 0 2 86789.03 81158.66 1505.27 o 16 0 2 64243.09 61807.56 591.32 o 18 0 2 28756.08 28193.92 2585.99 o 20 0 2 7186.84 7552.17 272.60 o 22 0 2 1947.63 1586.28 192.65 o -25 1 2 415.51 259.77 223.40 o -23 1 2 2169.05 2303.07 162.36 o -21 1 2 4459.12 4327.88 165.34 o -19 1 2 7637.78 7396.38 166.31 o -17 1 2 3291.01 3286.74 151.62 o -15 1 2 1063.48 1128.48 155.59 o -13 1 2 21343.00 20560.50 740.18 o -11 1 2 46838.93 45717.36 801.18 o -9 1 2 12598.43 12720.99 204.23 o -7 1 2 4776.83 5353.96 179.62 o -5 1 2 23137.91 25874.97 448.66 o -3 1 2 804.54 1189.74 178.58 o -1 1 2 10820.22 12228.37 446.96 o 1 1 2 92964.48 95202.19 2693.12 o 3 1 2 152301.03 151066.88 3318.37 o 5 1 2 60169.02 60972.68 1396.15 o 7 1 2 47737.67 46767.14 831.43 o 9 1 2 36507.89 34770.56 953.76 o 11 1 2 19451.50 18737.20 400.34 o 13 1 2 6270.15 6423.56 168.82 o 15 1 2 8877.23 8621.16 246.26 o 17 1 2 6228.51 6379.00 181.56 o 19 1 2 8663.04 9031.38 296.79 o 21 1 2 9169.15 9640.08 179.55 o 23 1 2 8069.55 8220.39 278.64 o -24 2 2 220.33 233.44 176.14 o -22 2 2 254.31 273.03 178.59 o -20 2 2 35.46 -31.16 150.89 o -18 2 2 1583.63 1626.60 135.14 o -16 2 2 112.04 305.20 178.50 o -14 2 2 479.71 456.75 141.88 o -12 2 2 321.79 352.85 142.44 o -10 2 2 2575.72 2535.73 156.96 o -8 2 2 7197.77 7592.65 254.53 o -6 2 2 16529.58 18927.73 389.87 o -4 2 2 67.76 142.61 163.84 o -2 2 2 1259.69 1810.43 208.89 o 0 2 2 6033.96 7224.33 258.15 o 2 2 2 1225.30 1446.24 186.10 o 4 2 2 10026.83 10044.09 235.01 o 6 2 2 17120.15 17669.31 409.73 o 8 2 2 17950.22 18310.45 475.86 o 10 2 2 3520.11 3293.80 154.91 o 12 2 2 1726.50 1874.87 159.08 o 14 2 2 211.35 347.59 138.10 o 16 2 2 1884.24 2049.57 198.18 o 18 2 2 1689.07 1727.99 149.55 o 20 2 2 1359.14 1417.74 172.73 o 22 2 2 1472.40 1518.71 198.13 o -23 3 2 3328.69 3249.40 171.46 o -21 3 2 6927.26 7025.47 268.89 o -19 3 2 3153.58 3438.11 194.01 o -17 3 2 1125.23 1255.44 151.79 o -15 3 2 500.32 597.77 127.23 o -13 3 2 20340.80 20056.59 481.10 o -11 3 2 17184.16 17002.69 841.19 o -9 3 2 3924.97 3486.71 140.52 o -7 3 2 85.56 175.39 131.61 o -5 3 2 11628.88 11112.76 194.56 o -3 3 2 35450.75 36225.92 940.48 o -1 3 2 1651.84 1771.44 198.89 o 1 3 2 8750.68 8984.20 236.79 o 3 3 2 72210.89 71350.25 1526.55 o 5 3 2 61447.58 61928.01 2282.63 o 7 3 2 21009.80 19546.16 659.86 o 9 3 2 7524.44 7402.02 278.71 o 11 3 2 450.67 473.10 159.12 o 13 3 2 2395.52 2541.08 147.06 o 15 3 2 138.99 254.10 174.24 o 17 3 2 1758.58 1881.03 185.10 o 19 3 2 2802.81 2902.99 182.76 o 21 3 2 4206.65 4213.30 212.91 o -22 4 2 801.89 579.89 203.54 o -20 4 2 55.44 -106.22 173.26 o -18 4 2 7.90 209.19 170.08 o -16 4 2 4428.51 4547.04 178.23 o -14 4 2 4541.45 4385.69 165.31 o -12 4 2 7468.28 7229.97 312.06 o -10 4 2 12.85 34.03 173.79 o -8 4 2 946.22 890.70 141.08 o -6 4 2 8422.48 7860.77 168.70 o -4 4 2 16963.77 16096.00 338.34 o -2 4 2 60771.87 60433.42 1539.03 o 0 4 2 54285.66 54073.79 1301.03 o 2 4 2 18930.53 18901.29 760.13 o 4 4 2 3113.66 3117.23 158.15 o 6 4 2 223.95 743.50 235.84 o 8 4 2 1981.29 2251.17 202.40 o 10 4 2 11695.96 11707.31 528.56 o 12 4 2 43090.98 40653.93 1862.74 o 14 4 2 47239.29 47462.29 1366.18 o 16 4 2 31320.00 31282.51 1136.11 o 18 4 2 6943.20 7602.69 318.07 o 20 4 2 1777.17 1905.22 211.01 o -21 5 2 1166.26 992.31 186.55 o -19 5 2 1110.22 1036.68 182.85 o -17 5 2 258.84 230.96 204.66 o -15 5 2 615.08 954.16 195.92 o -13 5 2 1711.79 1847.75 166.30 o -11 5 2 4103.20 3880.93 141.90 o -9 5 2 5636.81 5609.81 298.73 o -7 5 2 3700.91 4007.50 173.27 o -5 5 2 1924.28 1895.77 205.20 o -3 5 2 4662.65 4612.42 207.47 o -1 5 2 14535.35 13479.58 211.14 o 1 5 2 18214.72 18611.15 543.60 o 3 5 2 29225.93 28911.87 799.81 o 5 5 2 44117.30 42307.30 686.73 o 7 5 2 46312.61 43567.74 1465.74 o 9 5 2 23477.02 21946.63 998.30 o 11 5 2 16784.95 15898.20 883.39 o 13 5 2 11803.87 12067.08 597.84 o 15 5 2 9227.72 9477.95 571.20 o 17 5 2 7908.77 7562.80 412.21 o 19 5 2 8235.56 8064.58 456.84 o -20 6 2 232.92 307.53 257.86 o -18 6 2 133.79 177.30 217.58 o -16 6 2 47.41 57.95 211.28 o -14 6 2 609.78 649.91 187.56 o -12 6 2 1616.53 1701.92 167.01 o -10 6 2 2847.92 2905.22 230.26 o -8 6 2 2477.02 2608.11 147.67 o -6 6 2 2563.47 2499.99 169.75 o -4 6 2 1968.43 1993.82 185.59 o -2 6 2 296.66 306.13 200.88 o 0 6 2 4826.90 4559.82 179.81 o 2 6 2 12932.92 12377.27 204.64 o 4 6 2 14922.91 14504.33 314.69 o 6 6 2 14310.99 14127.57 382.63 o 8 6 2 17527.07 17795.53 774.47 o 10 6 2 10284.11 10302.84 481.53 o 12 6 2 5318.81 5230.83 233.91 o 14 6 2 2163.25 2193.46 166.45 o 16 6 2 1684.76 1750.17 189.88 o -17 7 2 1255.68 1379.02 246.71 o -15 7 2 77.47 282.99 254.49 o -13 7 2 3513.05 3461.40 214.16 o -11 7 2 2613.65 2901.59 232.33 o -9 7 2 324.80 287.20 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