data_2239535 _cell_angle_alpha 90.000 _cell_angle_beta 101.748 _cell_angle_gamma 90.000 _cell_length_a 10.7999 _cell_length_b 7.7939 _cell_length_c 17.4060 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.8004 _[local]_cod_data_source_file zl2581Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' ic14830' _shelx_refln_list_code 4 _shelx_f_calc_maximum 394.22 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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' 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 82558.30 79580.12 1230.22 o 4 0 0 39593.67 37299.14 592.85 o 6 0 0 30362.95 30127.91 495.94 o 8 0 0 7151.56 6924.49 147.58 o 10 0 0 6677.67 6490.10 196.41 o 12 0 0 90.36 111.67 46.99 o 1 1 0 13.43 110.17 5.24 o 3 1 0 159.37 269.70 9.62 o 5 1 0 21730.50 21525.04 253.74 o 7 1 0 37192.15 37874.46 439.23 o 9 1 0 24809.77 24615.60 480.49 o 11 1 0 14093.72 13896.87 291.40 o 13 1 0 5976.26 6222.44 220.57 o 0 2 0 55439.01 50568.57 950.16 o 2 2 0 155407.45 136916.06 3666.40 o 4 2 0 42337.21 41782.66 513.16 o 6 2 0 8910.77 8587.91 117.32 o 8 2 0 10166.59 9808.55 335.64 o 10 2 0 1408.07 1312.20 64.77 o 12 2 0 218.90 213.04 34.49 o 1 3 0 660.39 776.31 25.89 o 3 3 0 6791.86 6814.79 103.80 o 5 3 0 8486.88 8387.79 128.33 o 7 3 0 10724.28 10473.42 185.85 o 9 3 0 9759.07 9356.09 181.31 o 11 3 0 4948.53 4951.85 146.79 o 0 4 0 26346.75 26703.56 473.73 o 2 4 0 11921.01 11336.60 169.11 o 4 4 0 6956.00 6924.92 123.89 o 6 4 0 7277.65 7118.55 139.27 o 8 4 0 1864.76 1754.80 62.26 o 10 4 0 2.43 15.08 15.15 o 12 4 0 7.43 26.05 26.98 o 1 5 0 859.90 940.76 28.34 o 3 5 0 357.19 347.64 23.94 o 5 5 0 910.33 872.77 34.81 o 7 5 0 192.62 267.53 28.33 o 9 5 0 755.39 753.47 75.01 o 11 5 0 1061.59 954.26 93.64 o 0 6 0 27.50 55.36 15.65 o 2 6 0 258.53 285.54 23.00 o 4 6 0 193.85 201.81 22.78 o 6 6 0 301.15 366.82 43.26 o 8 6 0 791.27 694.40 61.07 o 10 6 0 14.00 19.29 24.31 o 1 7 0 194.30 236.90 22.94 o 3 7 0 1114.27 1156.95 43.95 o 5 7 0 1209.86 1226.85 75.19 o 7 7 0 184.96 209.67 37.63 o 9 7 0 536.19 594.86 63.57 o 0 8 0 3500.75 3558.10 139.03 o 2 8 0 3155.99 3192.07 94.70 o 4 8 0 8129.10 7788.75 233.53 o 6 8 0 3468.14 3305.31 126.32 o 1 9 0 383.64 360.78 53.41 o 3 9 0 1846.80 1917.29 86.78 o 5 9 0 3337.44 3476.46 166.44 o -13 1 1 850.83 943.28 93.03 o -11 1 1 323.33 338.60 41.02 o -9 1 1 1671.82 1721.38 51.24 o -7 1 1 4400.87 4448.52 83.38 o -5 1 1 7.20 49.81 17.60 o -3 1 1 58759.83 59995.96 1534.58 o -1 1 1 3073.44 3229.80 40.49 o 1 1 1 13153.67 13399.46 157.35 o 3 1 1 5996.51 6448.47 91.31 o 5 1 1 1901.18 1814.26 40.38 o 7 1 1 3.25 26.34 6.17 o 9 1 1 1895.96 1942.38 62.82 o 11 1 1 1353.41 1404.24 70.24 o 13 1 1 192.85 267.79 50.66 o -12 2 1 541.36 597.74 54.07 o -10 2 1 162.19 148.24 27.00 o -8 2 1 1292.63 1310.32 42.07 o -6 2 1 17606.92 18577.08 227.56 o -4 2 1 3685.63 3317.57 55.60 o -2 2 1 7404.30 7476.57 111.13 o 0 2 1 34665.82 32814.32 797.61 o 2 2 1 30831.12 31671.94 391.64 o 4 2 1 39016.91 39986.34 450.45 o 6 2 1 9248.31 9365.38 140.59 o 8 2 1 3699.18 3536.51 87.71 o 10 2 1 1273.45 1290.21 83.82 o 12 2 1 447.70 465.21 49.72 o -11 3 1 5662.46 5801.86 161.34 o -9 3 1 5188.86 5050.10 118.04 o -7 3 1 19142.16 18822.29 297.82 o -5 3 1 44647.36 46413.06 579.92 o -3 3 1 6426.60 6339.07 98.11 o -1 3 1 7401.41 7303.21 95.54 o 1 3 1 648.86 625.63 17.65 o 3 3 1 1327.28 1307.06 35.29 o 5 3 1 1144.97 953.26 28.61 o 7 3 1 5399.12 5317.27 114.11 o 9 3 1 5396.60 5202.51 121.37 o 11 3 1 5728.58 5775.83 162.61 o -12 4 1 255.68 365.90 61.46 o -10 4 1 70.29 97.89 26.10 o -8 4 1 5822.17 5446.53 122.42 o -6 4 1 6842.72 6795.81 115.64 o -4 4 1 28979.22 29362.67 422.37 o -2 4 1 31905.58 31421.74 363.60 o 0 4 1 48965.48 46305.95 852.10 o 2 4 1 75133.03 72963.27 1732.38 o 4 4 1 37366.38 37534.79 478.60 o 6 4 1 21593.29 21359.34 332.86 o 8 4 1 10025.78 9853.84 188.79 o 10 4 1 5142.00 5225.37 130.13 o -11 5 1 9521.67 9989.46 255.54 o -9 5 1 18426.15 18365.44 377.81 o -7 5 1 14444.69 15007.86 257.05 o -5 5 1 21237.74 21036.91 396.92 o -3 5 1 19237.34 19977.93 322.29 o -1 5 1 6659.28 6292.53 95.33 o 1 5 1 988.63 960.58 28.66 o 3 5 1 62.69 118.14 29.47 o 5 5 1 2064.81 2151.60 54.91 o 7 5 1 11968.48 11842.48 215.56 o 9 5 1 9967.88 9957.32 200.26 o 11 5 1 4765.61 4978.04 204.81 o -10 6 1 155.18 105.73 39.03 o -8 6 1 687.92 730.22 62.26 o -6 6 1 6572.87 6557.20 190.53 o -4 6 1 15491.76 14954.55 223.94 o -2 6 1 36730.50 35121.20 556.26 o 0 6 1 49142.66 47695.93 1285.23 o 2 6 1 37007.20 35196.52 467.22 o 4 6 1 21999.47 22357.34 312.75 o 6 6 1 16671.54 16466.29 281.15 o 8 6 1 12293.78 12253.89 281.89 o 10 6 1 3400.72 3391.03 132.02 o -9 7 1 7224.62 7396.16 212.48 o -7 7 1 14475.77 14940.60 329.87 o -5 7 1 8681.02 8596.49 184.61 o -3 7 1 6204.93 6332.23 160.53 o -1 7 1 3048.37 3158.55 108.58 o 1 7 1 3004.68 2884.55 72.07 o 3 7 1 5.38 39.04 11.86 o 5 7 1 5871.58 5736.68 162.85 o 7 7 1 4382.27 4700.50 151.72 o 9 7 1 5854.66 6130.37 363.90 o -6 8 1 2878.14 2869.92 116.99 o -4 8 1 6316.93 6284.10 148.80 o -2 8 1 10955.63 11047.94 214.78 o 0 8 1 15847.21 16140.97 327.19 o 2 8 1 13030.66 13383.62 246.85 o 4 8 1 10680.81 10782.10 486.45 o 6 8 1 5460.09 5140.46 163.40 o -5 9 1 3380.84 3518.32 207.20 o -3 9 1 2720.70 2521.31 102.71 o -1 9 1 1234.74 1207.13 84.09 o 1 9 1 133.32 126.46 32.91 o 3 9 1 3.76 63.49 25.40 o -12 0 2 2618.12 2754.43 180.74 o -10 0 2 3722.09 3681.09 135.60 o -8 0 2 1664.10 1684.35 59.99 o -6 0 2 4109.45 4123.63 96.49 o -4 0 2 41146.43 42425.45 674.84 o -2 0 2 122332.90 113985.79 2126.88 o 0 0 2 18419.03 19154.80 302.26 o 2 0 2 123188.90 120191.39 5071.36 o 4 0 2 86963.04 86899.10 1995.80 o 6 0 2 72098.21 71027.46 1116.61 o 8 0 2 35524.88 36321.66 742.11 o 10 0 2 9715.59 9615.10 260.98 o 12 0 2 3058.44 3174.14 204.79 o -13 1 2 7954.00 7956.45 206.64 o -11 1 2 13087.84 12820.15 272.22 o -9 1 2 24809.12 24924.48 355.29 o -7 1 2 32560.01 31897.62 551.72 o -5 1 2 56924.28 57643.14 708.67 o -3 1 2 143190.06 142606.53 4241.83 o -1 1 2 53456.14 56579.48 894.58 o 1 1 2 13203.65 13211.54 165.68 o 3 1 2 239.24 278.98 11.83 o 5 1 2 1744.67 1779.60 44.04 o 7 1 2 3431.96 3211.21 66.02 o 9 1 2 6161.07 6243.84 130.22 o 11 1 2 6318.93 6214.80 167.13 o -12 2 2 1307.43 1256.38 69.62 o -10 2 2 763.02 747.32 42.35 o -8 2 2 326.24 393.62 25.18 o -6 2 2 19190.60 20383.46 248.05 o -4 2 2 19673.55 20052.75 208.18 o -2 2 2 7724.86 7552.48 94.90 o 0 2 2 70826.55 68871.14 931.24 o 2 2 2 68385.84 66413.01 815.15 o 4 2 2 80392.70 79772.01 960.02 o 6 2 2 33048.30 32747.16 418.94 o 8 2 2 18477.42 18642.35 298.20 o 10 2 2 10049.97 9962.44 226.36 o 12 2 2 2135.48 2146.07 94.06 o -11 3 2 6655.11 6505.31 279.82 o -9 3 2 5353.72 5263.98 120.49 o -7 3 2 21987.38 21924.01 299.29 o -5 3 2 47246.34 48368.20 596.79 o -3 3 2 15893.29 16157.41 209.76 o -1 3 2 24212.34 24093.38 387.91 o 1 3 2 397.53 316.26 40.72 o 3 3 2 111.33 122.78 11.08 o 5 3 2 153.89 171.83 21.71 o 7 3 2 1926.76 1862.75 67.96 o 9 3 2 3604.10 3565.02 95.80 o 11 3 2 2330.26 2488.53 99.69 o -12 4 2 1812.45 1662.90 132.74 o -10 4 2 28.39 55.27 27.74 o -8 4 2 2442.08 2295.15 89.50 o -6 4 2 90.92 116.37 13.59 o -4 4 2 1647.82 1484.00 47.03 o -2 4 2 4305.08 4162.92 65.74 o 0 4 2 10276.58 10286.09 134.75 o 2 4 2 21453.71 22610.33 268.06 o 4 4 2 14431.05 14679.14 229.04 o 6 4 2 10592.46 10484.48 210.69 o 8 4 2 2949.12 2777.61 82.41 o 10 4 2 1279.82 1269.84 69.34 o -11 5 2 108.22 61.18 27.99 o -9 5 2 974.87 936.98 66.78 o -7 5 2 2031.85 1921.32 83.38 o -5 5 2 3446.13 3308.54 71.54 o -3 5 2 5258.46 5465.57 91.66 o -1 5 2 336.87 426.68 20.24 o 1 5 2 4.65 25.43 10.05 o 3 5 2 17.49 39.81 13.05 o 5 5 2 14.09 20.03 11.56 o 7 5 2 320.60 316.41 34.08 o 9 5 2 308.46 336.89 35.07 o 11 5 2 405.11 464.88 68.89 o -10 6 2 21.03 60.17 25.44 o -8 6 2 4.37 15.38 19.72 o -6 6 2 419.29 415.46 45.11 o -4 6 2 165.45 197.41 24.73 o -2 6 2 736.50 765.93 28.50 o 0 6 2 271.80 297.72 20.66 o 2 6 2 189.21 201.38 22.62 o 4 6 2 86.43 131.17 17.27 o 6 6 2 73.43 167.97 45.05 o 8 6 2 7.17 10.23 22.86 o 10 6 2 20.45 32.48 25.93 o -9 7 2 1381.69 1393.75 86.07 o -7 7 2 1056.76 1146.60 108.93 o -5 7 2 1808.46 1786.95 67.86 o -3 7 2 1236.32 1283.51 54.85 o -1 7 2 430.35 450.16 29.86 o 1 7 2 667.41 723.63 34.82 o 3 7 2 410.99 441.83 30.11 o 5 7 2 654.63 641.90 85.85 o 7 7 2 239.02 264.07 39.76 o -6 8 2 422.92 409.51 50.61 o -4 8 2 1041.95 1075.34 74.65 o -2 8 2 1162.50 1199.58 75.14 o 0 8 2 6295.26 6272.34 224.64 o 2 8 2 12542.02 12565.07 208.60 o 4 8 2 2799.81 3216.86 117.82 o 6 8 2 3103.46 3299.99 125.98 o -5 9 2 4642.04 4832.79 270.21 o -3 9 2 3872.07 3915.99 241.11 o -1 9 2 1398.53 1484.47 75.54 o 1 9 2 1341.90 1316.28 110.35 o 3 9 2 1424.40 1469.55 232.32 o -13 1 3 43.63 69.28 24.65 o -11 1 3 1734.29 1761.40 77.53 o -9 1 3 2184.55 2210.06 60.24 o -7 1 3 2256.71 2186.03 48.11 o -5 1 3 12669.71 13326.32 168.88 o -3 1 3 991.22 859.82 22.21 o -1 1 3 2467.49 2710.72 38.32 o 1 1 3 2322.21 2261.70 33.65 o 3 1 3 6359.18 6972.19 114.74 o 5 1 3 542.81 569.85 23.45 o 7 1 3 227.58 257.79 18.76 o 9 1 3 303.97 309.75 28.79 o 11 1 3 81.83 89.89 25.05 o -12 2 3 536.43 573.95 51.95 o -10 2 3 546.26 574.89 40.12 o -8 2 3 15.54 44.11 9.78 o -6 2 3 3687.36 4105.21 68.89 o -4 2 3 1938.40 2063.45 47.18 o -2 2 3 12057.25 12342.87 184.06 o 0 2 3 12916.71 13907.63 180.43 o 2 2 3 34088.13 32908.98 370.24 o 4 2 3 14506.59 14737.53 197.63 o 6 2 3 9621.15 9395.28 177.41 o 8 2 3 9303.75 9340.04 172.37 o 10 2 3 2967.19 2862.04 102.14 o 12 2 3 1899.60 1875.55 88.56 o -11 3 3 3047.06 2919.92 139.05 o -9 3 3 19820.70 19565.22 318.44 o -7 3 3 25538.25 25315.47 268.60 o -5 3 3 15799.18 15626.03 194.97 o -3 3 3 35267.60 35637.63 439.90 o -1 3 3 25619.05 26043.74 360.13 o 1 3 3 28352.93 29196.07 333.96 o 3 3 3 4700.38 4917.87 75.44 o 5 3 3 1323.46 1203.99 39.75 o 7 3 3 93.00 113.76 18.33 o 9 3 3 1108.35 1149.74 60.61 o 11 3 3 2085.39 2041.69 94.82 o -12 4 3 1467.58 1700.98 111.76 o -10 4 3 1822.14 1906.71 87.68 o -8 4 3 3844.70 3640.39 118.18 o -6 4 3 1445.94 1394.37 45.86 o -4 4 3 1120.58 1228.97 56.82 o -2 4 3 14851.65 14592.06 182.39 o 0 4 3 28528.05 28683.02 335.03 o 2 4 3 31892.25 31402.91 320.73 o 4 4 3 39524.54 40735.44 575.58 o 6 4 3 28668.03 28432.83 429.80 o 8 4 3 14030.03 14199.08 250.66 o 10 4 3 10500.04 10006.10 235.76 o -11 5 3 11380.65 10794.36 329.41 o -9 5 3 8557.00 8556.62 217.71 o -7 5 3 19683.16 19359.36 382.06 o -5 5 3 39471.21 38779.30 577.07 o -3 5 3 43897.02 43694.77 701.64 o -1 5 3 38678.79 38181.65 719.35 o 1 5 3 15250.86 15398.85 213.59 o 3 5 3 6613.21 6652.93 127.03 o 5 5 3 2262.20 2160.51 66.53 o 7 5 3 150.78 188.11 25.24 o 9 5 3 1193.99 1153.06 56.71 o -10 6 3 3004.28 3097.06 124.50 o -8 6 3 788.93 762.38 63.43 o -6 6 3 38.48 21.63 14.31 o -4 6 3 8018.04 8020.24 161.61 o -2 6 3 6277.55 6317.62 101.43 o 0 6 3 14038.99 13346.95 343.36 o 2 6 3 23800.95 24231.98 375.57 o 4 6 3 32565.53 32498.46 434.77 o 6 6 3 26231.51 26787.06 422.24 o 8 6 3 11679.88 11895.29 231.01 o -9 7 3 8414.21 8432.42 231.73 o -7 7 3 10631.96 10717.04 323.09 o -5 7 3 15401.75 15569.63 280.96 o -3 7 3 27416.18 27839.27 440.68 o -1 7 3 23578.58 23411.04 373.59 o 1 7 3 5387.38 5442.89 170.66 o 3 7 3 2602.96 2505.46 67.71 o 5 7 3 497.01 532.32 40.85 o 7 7 3 16.77 56.73 31.98 o -6 8 3 268.55 313.88 45.67 o -4 8 3 925.46 904.52 53.57 o -2 8 3 3546.11 3593.30 162.42 o 0 8 3 3833.49 3622.03 116.55 o 2 8 3 12986.59 13286.87 242.72 o 4 8 3 12855.46 13395.47 330.75 o 6 8 3 7256.40 7699.76 257.64 o -5 9 3 6205.35 6121.92 187.99 o -3 9 3 5560.73 5550.24 167.25 o -1 9 3 1454.56 1505.86 77.29 o 1 9 3 3428.27 3420.52 148.68 o 3 9 3 188.16 215.54 69.10 o -12 0 4 9252.32 10131.45 404.40 o -10 0 4 7335.02 7282.17 340.26 o -8 0 4 11455.59 11452.78 228.23 o -6 0 4 5069.28 5244.58 118.42 o -4 0 4 1986.80 2025.31 56.15 o -2 0 4 18455.15 18862.65 250.76 o 0 0 4 11178.43 10966.24 182.33 o 2 0 4 60716.52 58183.99 1477.34 o 4 0 4 68682.95 66431.45 2230.33 o 6 0 4 46970.75 47007.41 752.89 o 8 0 4 29223.36 30142.16 865.77 o 10 0 4 11521.62 11766.35 304.92 o 12 0 4 13986.53 13725.28 532.56 o -13 1 4 1398.81 1441.92 76.16 o -11 1 4 7559.87 7666.21 187.92 o -9 1 4 16461.03 16508.84 397.41 o -7 1 4 36323.33 36471.32 429.24 o -5 1 4 63184.68 64269.04 719.99 o -3 1 4 88313.72 89913.33 877.96 o -1 1 4 119901.73 125162.45 1361.78 o 1 1 4 78403.26 75617.10 1265.96 o 3 1 4 30656.26 30371.63 432.91 o 5 1 4 15570.39 16086.17 216.83 o 7 1 4 1988.39 1895.99 77.64 o 9 1 4 200.00 236.74 25.41 o 11 1 4 974.95 1009.84 64.44 o -12 2 4 4712.65 4894.21 188.39 o -10 2 4 9174.95 9391.42 183.46 o -8 2 4 5461.72 5422.06 91.30 o -6 2 4 3682.10 3937.19 59.29 o -4 2 4 70.92 120.27 22.36 o -2 2 4 6921.90 7023.49 104.39 o 0 2 4 31833.88 32518.18 471.91 o 2 2 4 34272.26 34026.05 383.33 o 4 2 4 29356.45 28911.00 409.32 o 6 2 4 29520.45 28726.56 933.03 o 8 2 4 18407.69 18718.77 300.86 o 10 2 4 14201.46 14192.50 296.02 o 12 2 4 3754.83 3863.93 134.44 o -11 3 4 3001.17 2802.00 193.25 o -9 3 4 15923.17 15612.38 265.68 o -7 3 4 12407.28 12075.74 163.41 o -5 3 4 13703.80 13294.54 183.37 o -3 3 4 32501.77 32422.93 414.56 o -1 3 4 38711.08 39370.27 444.97 o 1 3 4 37115.34 37470.12 375.86 o 3 3 4 16244.36 16445.57 199.27 o 5 3 4 3397.90 3275.04 63.77 o 7 3 4 675.30 687.01 37.47 o 9 3 4 69.22 74.82 22.10 o 11 3 4 2206.89 2015.43 90.87 o -12 4 4 62.18 67.37 36.40 o -10 4 4 871.56 884.73 97.48 o -8 4 4 7913.93 7576.87 212.46 o -6 4 4 1424.88 1388.60 40.54 o -4 4 4 217.58 251.63 13.31 o -2 4 4 6880.94 7374.73 103.31 o 0 4 4 7013.29 7361.02 103.38 o 2 4 4 2185.67 2018.74 67.63 o 4 4 4 9934.33 9770.26 149.49 o 6 4 4 6981.50 6777.01 145.01 o 8 4 4 2457.59 2565.11 103.07 o 10 4 4 2347.77 2335.94 102.77 o -11 5 4 1911.86 1717.11 89.59 o -9 5 4 513.71 489.05 52.59 o -7 5 4 1877.85 1804.82 64.31 o -5 5 4 45.91 79.55 17.21 o -3 5 4 636.33 604.04 27.50 o -1 5 4 4401.16 4554.27 76.43 o 1 5 4 2114.79 2149.85 76.11 o 3 5 4 2006.28 2042.58 52.43 o 5 5 4 17.08 31.71 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