# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' KROP41 in I-42d (#122 in standard setting)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 503.29 _exptl_crystal_F_000 2264.00 _reflns_d_resolution_high 0.7108 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y, -z+3/4' 'x+1/2, -y, -z+3/4' '-y+1/2, -x, z+3/4' 'y+1/2, x, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1, y+1/2, -z+5/4' 'x+1, -y+1/2, -z+5/4' '-y+1, -x+1/2, z+5/4' 'y+1, x+1/2, z+5/4' _cell_length_a 15.1535 _cell_length_b 15.1535 _cell_length_c 23.3816 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 2 0 353.55 457.95 39.11 o 1 3 0 2267.11 2321.92 36.41 o 0 4 0 14480.88 15532.15 83.11 o 2 4 0 1158.76 1058.30 21.13 o 4 4 0 23933.94 23190.32 227.50 o 1 5 0 24727.59 23746.24 154.68 o 3 5 0 30988.48 32857.13 346.96 o 0 6 0 4154.64 4028.37 32.62 o 2 6 0 22874.76 23191.72 159.62 o 4 6 0 41422.75 39721.99 573.56 o 6 6 0 15527.97 14293.55 180.96 o 1 7 0 5097.56 4725.22 33.25 o 3 7 0 71615.75 74809.59 829.66 o 5 7 0 12037.91 11254.28 65.58 o 0 8 0 4532.89 3789.65 97.72 o 2 8 0 76916.98 80476.52 2067.80 o 4 8 0 68650.87 69787.78 711.43 o 6 8 0 96.84 117.83 14.02 o 8 8 0 19014.63 18127.21 623.16 o 1 9 0 4136.00 4053.96 76.47 o 3 9 0 35742.20 37509.36 384.32 o 5 9 0 13482.41 12319.01 208.16 o 7 9 0 372.47 289.42 38.02 o 0 10 0 7641.58 8264.12 307.19 o 2 10 0 10542.28 10387.57 234.45 o 4 10 0 50636.60 52969.59 618.91 o 6 10 0 6124.05 5974.69 87.96 o 8 10 0 51.24 58.58 22.32 o 10 10 0 6344.15 5434.47 221.45 o 1 11 0 3012.45 3097.81 108.50 o 3 11 0 18594.86 18319.47 184.96 o 5 11 0 812.85 543.17 57.48 o 7 11 0 413.33 294.87 41.73 o 9 11 0 3193.55 3231.13 82.92 o 0 12 0 218.82 184.39 38.71 o 2 12 0 169.16 120.45 24.46 o 4 12 0 10059.28 9305.55 116.44 o 6 12 0 33673.68 36980.66 577.41 o 8 12 0 12023.36 11977.93 367.18 o 10 12 0 14807.10 15735.93 160.98 o 12 12 0 6223.91 6363.98 322.82 o 1 13 0 3531.67 3116.92 97.49 o 3 13 0 78.92 52.93 21.53 o 5 13 0 18526.40 18113.71 337.46 o 7 13 0 10508.15 11106.88 130.77 o 9 13 0 4489.77 4350.71 288.71 o 11 13 0 6689.72 7547.07 160.32 o 0 14 0 10751.30 10409.79 601.77 o 2 14 0 2265.40 1999.92 67.00 o 4 14 0 11.55 35.53 21.61 o 6 14 0 5112.27 5264.35 120.12 o 8 14 0 5097.75 5312.73 783.54 o 10 14 0 2747.81 2899.87 111.76 o 12 14 0 284.76 217.54 57.73 o 14 14 0 3887.50 5688.26 1152.33 o 1 15 0 2288.67 1912.49 118.08 o 3 15 0 2092.72 1559.81 179.87 o 5 15 0 6976.63 7114.28 280.42 o 7 15 0 4507.48 4834.03 117.75 o 9 15 0 2010.26 1645.10 427.42 o 11 15 0 3538.52 2911.45 656.31 o 13 15 0 312.71 163.66 54.77 o 0 16 0 45585.62 48301.53 1401.70 o 2 16 0 18802.25 19367.64 1016.22 o 4 16 0 70.67 41.02 29.83 o 6 16 0 109.90 82.44 32.95 o 8 16 0 1633.75 936.24 233.24 o 10 16 0 82.54 49.07 44.79 o 12 16 0 764.15 290.06 146.42 o 14 16 0 2480.45 1026.06 908.25 o 1 17 0 2028.92 2468.96 429.23 o 3 17 0 2043.00 1896.25 371.15 o 5 17 0 3148.74 2368.74 413.03 o 7 17 0 204.18 81.23 49.89 o 9 17 0 156.86 115.43 65.35 o 11 17 0 1267.62 514.31 285.89 o 0 18 0 9284.76 12034.96 397.44 o 2 18 0 616.59 425.49 124.77 o 4 18 0 117.04 52.05 40.81 o 6 18 0 3728.22 3726.00 935.01 o 8 18 0 8997.43 10211.77 3152.21 o 10 18 0 398.38 203.01 94.41 o 1 19 0 81.11 56.06 65.45 o 3 19 0 20.58 40.58 41.49 o 5 19 0 3089.47 2242.54 683.26 o 7 19 0 1762.71 1422.60 621.61 o 9 19 0 674.48 723.56 225.85 o 0 20 0 29.47 23.37 78.96 o 2 20 0 22.32 33.86 53.92 o 4 20 0 352.33 103.88 56.44 o 6 20 0 1614.71 1186.47 522.44 o 1 21 0 1311.29 1291.37 143.70 o 3 21 0 2480.39 2535.03 180.67 o -1 2 1 32105.25 35095.73 380.01 o 1 2 1 27095.61 28382.81 361.15 o -2 3 1 99723.95 109146.97 1098.94 o 0 3 1 9052.98 8579.19 101.16 o 2 3 1 91479.75 98059.92 696.04 o -3 4 1 28529.71 29175.82 424.52 o -1 4 1 13749.94 13891.40 193.07 o 1 4 1 16316.13 16302.15 168.76 o 3 4 1 31139.56 30590.88 175.34 o -4 5 1 3579.44 3556.99 166.87 o -2 5 1 68817.41 72753.30 988.53 o 0 5 1 6674.12 6982.42 72.45 o 2 5 1 64578.27 69033.72 931.39 o 4 5 1 2377.09 2481.83 39.64 o -5 6 1 78836.49 84200.40 1220.59 o -3 6 1 53191.56 53864.96 740.57 o -1 6 1 25467.64 26366.40 283.04 o 1 6 1 29381.26 29976.38 299.84 o 3 6 1 56621.77 56167.05 420.33 o 5 6 1 87528.66 90018.47 1604.10 o -6 7 1 395.44 331.78 28.69 o -4 7 1 21347.18 20732.63 228.61 o -2 7 1 55407.30 57178.39 569.68 o 0 7 1 32039.95 31387.11 130.18 o 2 7 1 51657.96 52813.42 624.82 o 4 7 1 23075.85 23237.19 363.17 o 6 7 1 942.66 683.15 58.99 o -7 8 1 6193.86 5714.43 89.31 o -5 8 1 21181.23 20475.20 170.18 o -3 8 1 30340.50 30298.39 168.50 o -1 8 1 2776.29 2930.03 27.05 o 1 8 1 3000.52 3028.36 60.90 o 3 8 1 30437.24 30442.16 262.85 o 5 8 1 20631.61 19269.42 387.34 o 7 8 1 5931.07 5647.06 128.44 o -8 9 1 5343.08 4931.74 77.10 o -6 9 1 2312.92 2070.15 60.49 o -4 9 1 20870.38 20179.20 225.79 o -2 9 1 32296.98 31090.71 285.37 o 0 9 1 19456.57 18856.32 260.68 o 2 9 1 32001.71 31560.37 375.00 o 4 9 1 21234.83 20772.52 110.90 o 6 9 1 2859.05 2424.70 119.29 o 8 9 1 4845.57 4245.30 105.27 o -9 10 1 130.51 91.28 26.88 o -7 10 1 4175.91 3745.94 76.59 o -5 10 1 24324.80 23800.49 349.12 o -3 10 1 47698.48 48732.42 666.19 o -1 10 1 8513.79 7908.63 142.95 o 1 10 1 6766.69 6377.48 124.92 o 3 10 1 44304.24 45338.92 636.39 o 5 10 1 22065.03 21178.27 300.76 o 7 10 1 2812.55 2434.08 67.06 o 9 10 1 410.13 227.89 57.61 o -10 11 1 12507.46 13074.41 151.37 o -8 11 1 6571.29 6656.95 86.63 o -6 11 1 18862.64 18486.68 477.00 o -4 11 1 4685.95 4522.03 85.40 o -2 11 1 6457.06 5977.41 192.89 o 0 11 1 3719.41 3515.11 63.13 o 2 11 1 8249.56 7901.02 164.70 o 4 11 1 5475.86 5161.93 65.04 o 6 11 1 18203.12 17656.32 200.05 o 8 11 1 6910.97 6770.12 126.92 o 10 11 1 13410.91 13589.75 140.67 o -11 12 1 5671.69 6184.64 173.90 o -9 12 1 4871.77 4781.84 130.25 o -7 12 1 4385.19 4040.45 130.26 o -5 12 1 9928.29 10359.84 110.12 o -3 12 1 4432.15 4079.79 95.75 o -1 12 1 1736.70 1366.70 43.16 o 1 12 1 1032.59 835.02 54.43 o 3 12 1 4086.69 3928.98 97.29 o 5 12 1 9644.21 10151.10 99.95 o 7 12 1 5237.21 4560.44 82.33 o 9 12 1 4406.07 4310.38 228.97 o 11 12 1 5069.17 5188.67 133.43 o -12 13 1 2077.89 2063.08 104.38 o -10 13 1 12243.91 12966.42 334.25 o -8 13 1 8606.52 9117.53 406.40 o -6 13 1 22369.59 22928.22 963.68 o -4 13 1 1386.86 1239.09 83.48 o -2 13 1 10059.99 10076.94 114.58 o 0 13 1 32.57 61.81 23.35 o 2 13 1 12089.91 12205.31 319.28 o 4 13 1 1157.76 1058.08 55.58 o 6 13 1 19706.54 19854.23 345.95 o 8 13 1 8147.48 8203.14 258.02 o 10 13 1 13546.21 13852.62 285.83 o 12 13 1 2393.69 2274.26 125.68 o -13 14 1 1856.92 2006.38 109.12 o -11 14 1 5410.25 5835.30 236.08 o -9 14 1 3948.06 4322.63 161.83 o -7 14 1 8923.29 10016.44 358.27 o -5 14 1 7898.31 7988.42 117.21 o -3 14 1 4675.84 4397.55 139.80 o -1 14 1 2858.31 2361.14 116.46 o 1 14 1 2634.74 2307.37 93.78 o 3 14 1 5996.27 5526.08 118.90 o 5 14 1 9418.69 9091.12 170.71 o 7 14 1 9600.21 9871.50 352.53 o 9 14 1 3589.55 3567.99 443.88 o 11 14 1 4456.86 4646.21 131.61 o 13 14 1 1366.98 1246.77 102.77 o -14 15 1 2309.62 1604.06 782.08 o -12 15 1 90.50 111.66 49.82 o -10 15 1 1503.74 1000.78 281.82 o -8 15 1 76.32 85.54 43.47 o -6 15 1 4485.72 4527.65 140.49 o -4 15 1 954.74 858.45 81.12 o -2 15 1 10102.47 10327.23 440.12 o 0 15 1 13113.70 12717.56 335.72 o 2 15 1 11112.56 10582.08 499.55 o 4 15 1 659.30 500.50 75.69 o 6 15 1 3664.56 3846.20 157.77 o 8 15 1 13.44 79.68 38.24 o 10 15 1 2475.38 1732.33 577.95 o 12 15 1 83.19 64.20 39.24 o 14 15 1 1947.56 1142.89 562.34 o -13 16 1 127.28 126.05 66.71 o -11 16 1 435.04 209.34 76.60 o -9 16 1 1554.24 916.73 252.03 o -7 16 1 2357.48 1352.99 457.09 o -5 16 1 683.65 501.10 74.34 o -3 16 1 634.41 301.45 82.49 o -1 16 1 17275.50 18771.11 1499.81 o 1 16 1 17955.58 20558.53 1149.77 o 3 16 1 363.23 193.62 37.62 o 5 16 1 653.64 388.24 62.88 o 7 16 1 2450.34 2163.96 120.93 o 9 16 1 1455.73 776.23 291.06 o 11 16 1 683.16 261.74 146.43 o 13 16 1 39.89 82.16 51.76 o -12 17 1 94.41 108.50 56.61 o -10 17 1 100.76 80.59 51.03 o -8 17 1 207.07 86.23 55.65 o -6 17 1 66.88 68.49 40.13 o -4 17 1 1764.00 1490.39 207.84 o -2 17 1 3627.67 3157.49 712.91 o 0 17 1 13549.00 17188.86 1216.43 o 2 17 1 4156.98 4027.16 155.68 o 4 17 1 2166.14 1971.94 123.34 o 6 17 1 126.80 81.69 40.38 o 8 17 1 180.15 116.29 60.01 o 10 17 1 108.28 47.87 49.66 o 12 17 1 57.16 54.81 50.52 o -11 18 1 1194.83 631.36 341.16 o -9 18 1 3768.69 3263.27 1270.54 o -7 18 1 5973.96 5358.32 2005.79 o -5 18 1 4752.36 4294.26 1048.44 o -3 18 1 1725.19 1397.30 241.62 o -1 18 1 4404.60 5617.84 423.71 o 1 18 1 4528.00 4335.96 496.27 o 3 18 1 1603.11 1170.67 250.23 o 5 18 1 3394.74 3097.99 582.32 o 7 18 1 5603.04 3920.80 1791.44 o 9 18 1 4041.86 2708.03 1320.52 o 11 18 1 1604.28 843.50 484.79 o -8 19 1 6307.99 6949.78 2209.31 o -6 19 1 3188.59 2614.07 1208.48 o -4 19 1 407.31 288.20 72.37 o -2 19 1 761.52 581.49 92.36 o 0 19 1 49.04 89.47 71.98 o 2 19 1 587.92 283.35 65.25 o 4 19 1 635.38 318.76 95.96 o 6 19 1 3621.95 2915.62 1196.64 o 8 19 1 6282.91 7121.84 2271.18 o -7 20 1 1171.13 1193.12 449.49 o -5 20 1 286.25 207.77 62.58 o -3 20 1 100.97 48.73 56.43 o -1 20 1 992.27 867.84 132.27 o 1 20 1 1181.29 1060.68 161.77 o 3 20 1 210.66 209.42 78.67 o 5 20 1 218.05 157.10 63.54 o 7 20 1 1132.09 881.81 428.85 o -2 21 1 1757.64 1787.38 152.92 o 0 21 1 9.67 0.00 50.55 o 2 21 1 1418.27 1516.09 158.48 o 0 2 2 1518.08 1425.22 137.73 o -3 3 2 125468.41 137618.19 1480.54 o -1 3 2 56123.56 59717.55 820.08 o 1 3 2 47356.23 48871.96 657.81 o 3 3 2 118845.85 124698.05 589.32 o -2 4 2 51481.44 52849.80 678.87 o 0 4 2 19249.54 19020.46 268.45 o 2 4 2 54766.68 55205.02 487.01 o -5 5 2 73158.26 78838.02 165.52 o -3 5 2 19290.19 19229.16 395.01 o -1 5 2 5346.10 4822.76 217.57 o 1 5 2 3779.53 3770.09 37.24 o 3 5 2 18676.38 19010.64 150.81 o 5 5 2 77637.82 82342.34 214.46 o -4 6 2 14063.60 13983.11 157.34 o -2 6 2 32439.66 32310.13 515.33 o 0 6 2 12995.33 12453.18 208.68 o 2 6 2 31608.84 30772.51 240.78 o 4 6 2 15867.07 15952.71 174.20 o -7 7 2 8462.00 8629.08 341.06 o -5 7 2 28568.88 29505.47 181.64 o -3 7 2 72536.95 73493.91 1043.62 o -1 7 2 20787.03 20303.29 371.68 o 1 7 2 21055.62 19986.91 303.24 o 3 7 2 77092.65 76928.55 780.71 o 5 7 2 33084.82 32411.51 304.90 o 7 7 2 10201.23 9880.37 425.52 o -6 8 2 1792.20 1647.95 74.58 o -4 8 2 9782.33 9769.42 175.82 o -2 8 2 10003.67 9673.36 135.73 o 0 8 2 63864.44 66752.72 996.27 o 2 8 2 11518.64 10660.69 204.99 o 4 8 2 10351.21 10110.92 169.11 o 6 8 2 1927.32 1099.85 303.39 o -9 9 2 782.11 652.92 116.77 o -7 9 2 3166.39 2847.71 48.88 o -5 9 2 28892.17 29086.94 460.58 o -3 9 2 55809.98 58875.95 577.44 o -1 9 2 13573.42 13331.91 198.74 o 1 9 2 12960.70 12382.89 272.70 o 3 9 2 51775.03 52473.25 1132.64 o 5 9 2 25654.79 24941.86 468.56 o 7 9 2 2743.24 2409.36 57.19 o 9 9 2 1927.66 1799.77 99.27 o -8 10 2 8427.36 7824.39 245.90 o -6 10 2 607.62 474.28 38.44 o -4 10 2 9554.11 9271.90 179.06 o -2 10 2 12262.18 11412.12 158.84 o 0 10 2 11328.56 10826.42 80.06 o 2 10 2 12402.36 11478.23 165.50 o 4 10 2 8841.63 8434.52 166.07 o 6 10 2 395.15 343.71 33.78 o 8 10 2 8178.64 7636.31 120.21 o -11 11 2 13774.20 15670.45 263.93 o -9 11 2 10655.59 10791.02 230.04 o -7 11 2 19348.61 19539.38 307.05 o -5 11 2 32231.19 35219.73 290.38 o -3 11 2 5661.67 5400.47 129.97 o -1 11 2 1079.69 783.58 62.02 o 1 11 2 632.67 543.16 103.86 o 3 11 2 5281.24 4915.64 132.95 o 5 11 2 29452.58 30680.08 346.58 o 7 11 2 17173.46 17632.34 515.69 o 9 11 2 12052.92 11653.84 206.74 o 11 11 2 14518.93 15650.48 242.70 o -10 12 2 7564.06 7812.22 252.33 o -8 12 2 5668.70 5966.30 188.10 o -6 12 2 10140.85 10633.87 104.22 o -4 12 2 1773.74 1615.70 52.02 o -2 12 2 13239.77 11937.68 257.59 o 0 12 2 19526.43 19487.21 372.74 o 2 12 2 13429.64 12651.36 348.86 o 4 12 2 2152.17 1970.67 57.08 o 6 12 2 8886.34 9468.71 397.61 o 8 12 2 6265.32 6181.89 134.23 o 10 12 2 7864.76 7881.06 290.59 o -13 13 2 7340.53 8837.16 544.32 o -11 13 2 3451.91 3716.49 235.79 o -9 13 2 9176.08 9394.68 489.50 o -7 13 2 10007.35 9970.27 229.24 o -5 13 2 3748.32 3721.46 95.64 o -3 13 2 11407.29 11492.77 516.38 o -1 13 2 8107.37 7374.88 197.02 o 1 13 2 10517.32 9141.81 675.45 o 3 13 2 14532.50 14244.90 297.20 o 5 13 2 4071.37 3852.04 94.23 o 7 13 2 9571.15 9012.36 138.67 o 9 13 2 9599.04 8915.08 431.18 o 11 13 2 3468.75 3387.51 99.16 o 13 13 2 5854.03 6004.97 191.33 o -12 14 2 2887.75 3178.14 417.93 o -10 14 2 5336.77 5695.23 170.77 o -8 14 2 2014.02 1991.99 129.67 o -6 14 2 11185.20 11041.19 441.34 o -4 14 2 3737.53 3615.41 183.01 o -2 14 2 1021.94 968.29 60.34 o 0 14 2 52.17 65.68 27.78 o 2 14 2 1198.19 1029.85 60.87 o 4 14 2 4365.77 4206.51 149.70 o 6 14 2 10535.60 10644.93 281.84 o 8 14 2 2063.09 1527.38 283.74 o 10 14 2 5176.82 4584.87 645.98 o 12 14 2 3054.02 3154.50 138.80 o -15 15 2 5516.52 4021.47 3207.16 o -13 15 2 4043.87 3477.71 1053.49 o -11 15 2 3.74 38.66 32.44 o -9 15 2 1349.74 899.87 356.51 o -7 15 2 2836.71 2486.87 323.44 o -5 15 2 290.85 189.09 41.29 o -3 15 2 7010.03 6837.66 655.55 o -1 15 2 20385.02 21029.38 774.81 o 1 15 2 21325.96 22442.10 312.48 o 3 15 2 8327.79 8019.77 199.23 o 5 15 2 534.24 394.63 50.79 o 7 15 2 2676.90 1970.86 607.15 o 9 15 2 1757.67 1375.63 365.84 o 11 15 2 74.64 63.04 49.37 o 13 15 2 3218.24 2915.04 922.41 o 15 15 2 4242.10 4058.50 3040.92 o -14 16 2 288.33 256.61 144.77 o -12 16 2 233.80 168.81 54.55 o -10 16 2 954.74 671.68 233.94 o -8 16 2 6704.01 5800.51 1597.49 o -6 16 2 1404.20 895.55 156.48 o -4 16 2 3747.46 2960.99 424.57 o -2 16 2 876.70 736.46 215.50 o 0 16 2 281.86 229.11 69.75 o 2 16 2 993.93 988.97 71.06 o 4 16 2 3726.50 3314.25 129.81 o 6 16 2 1383.59 929.53 109.27 o 8 16 2 6484.82 5696.66 1867.72 o 10 16 2 1103.52 597.91 232.89 o 12 16 2 349.16 97.82 52.42 o 14 16 2 233.50 168.43 72.07 o -11 17 2 1733.33 980.28 504.82 o -9 17 2 1699.07 1372.25 383.84 o -7 17 2 3359.43 3190.44 684.50 o -5 17 2 1522.82 1139.14 185.74 o -3 17 2 1463.62 1078.93 318.52 o -1 17 2 12139.24 12342.89 2545.73 o 1 17 2 13055.22 14732.95 697.47 o 3 17 2 868.35 812.18 79.51 o 5 17 2 914.67 827.40 81.54 o 7 17 2 3082.36 2387.75 987.97 o 9 17 2 1912.12 1157.52 522.34 o 11 17 2 2411.66 1179.68 679.76 o -10 18 2 629.14 495.81 128.41 o -8 18 2 941.90 711.60 377.08 o -6 18 2 2314.54 1222.11 875.68 o -4 18 2 4722.30 4200.85 992.11 o -2 18 2 550.85 426.96 111.42 o 0 18 2 911.39 929.88 111.73 o 2 18 2 583.62 501.26 78.67 o 4 18 2 4600.54 4418.79 218.28 o 6 18 2 2192.44 1709.52 436.79 o 8 18 2 952.19 422.93 329.52 o 10 18 2 626.25 281.60 167.06 o -9 19 2 4330.27 3974.34 1290.14 o -7 19 2 4969.46 4917.23 1951.83 o -5 19 2 1239.82 1120.19 279.68 o -3 19 2 2345.96 1869.73 416.29 o -1 19 2 2317.95 2350.28 177.30 o 1 19 2 1709.22 1732.41 226.97 o 3 19 2 1598.05 1073.92 282.79 o 5 19 2 1191.02 890.64 226.11 o 7 19 2 4810.13 4603.25 1543.89 o 9 19 2 4017.60 3188.12 1395.05 o -6 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