# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Template texray.inf' _shelx_refln_list_code 4 _shelx_F_calc_maximum 618.87 _exptl_crystal_F_000 1744.00 _reflns_d_resolution_high 0.7101 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 18.1099 _cell_length_b 10.1856 _cell_length_c 19.8438 _cell_angle_alpha 90.000 _cell_angle_beta 115.965 _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 313279.78 295646.88 6856.85 o 4 0 0 92098.08 89160.02 2845.27 o 6 0 0 247091.45 242528.92 7652.56 o 8 0 0 153350.23 148362.63 4758.41 o 10 0 0 85313.38 87260.84 2908.11 o 12 0 0 95079.27 95143.81 3204.86 o 14 0 0 29465.73 29210.30 1193.97 o 16 0 0 17128.73 16977.38 851.84 o 18 0 0 11830.97 11073.87 698.23 o 20 0 0 7225.97 6434.16 607.46 o 22 0 0 5743.96 5774.33 659.82 o 1 1 0 11162.70 11307.86 226.87 o 3 1 0 77118.06 81039.14 1325.85 o 5 1 0 97747.48 103786.77 1698.05 o 7 1 0 50953.16 53586.55 1086.41 o 9 1 0 11747.23 11472.81 278.14 o 11 1 0 6588.45 6561.26 429.41 o 13 1 0 3384.84 3087.75 422.43 o 15 1 0 10933.46 11092.77 443.83 o 17 1 0 5734.07 5183.92 330.68 o 19 1 0 2804.32 2533.94 282.58 o 21 1 0 660.68 739.79 235.28 o 0 2 0 26807.34 26091.89 515.01 o 2 2 0 32612.05 30690.80 602.55 o 4 2 0 62868.52 64349.05 956.56 o 6 2 0 96419.00 100837.56 2605.05 o 8 2 0 10548.56 10635.92 401.66 o 10 2 0 2179.10 1804.71 99.02 o 12 2 0 5952.67 5293.04 188.39 o 14 2 0 11690.71 11200.47 430.72 o 16 2 0 5988.98 4851.54 298.58 o 18 2 0 4236.65 4248.32 260.20 o 20 2 0 1457.21 1526.75 201.76 o 22 2 0 1529.00 1897.46 247.60 o 1 3 0 22892.91 22646.65 356.93 o 3 3 0 5488.56 5429.37 275.80 o 5 3 0 618.02 564.67 40.91 o 7 3 0 332.22 394.37 42.28 o 9 3 0 5788.38 5783.06 244.55 o 11 3 0 17282.14 16945.84 361.42 o 13 3 0 499.64 641.35 113.73 o 15 3 0 2786.13 2962.56 195.73 o 17 3 0 8628.24 8820.02 572.23 o 19 3 0 3040.12 3106.34 252.80 o 21 3 0 3526.01 3812.84 302.93 o 0 4 0 39435.78 40895.49 820.39 o 2 4 0 31700.38 31494.39 588.52 o 4 4 0 23378.88 22458.78 481.17 o 6 4 0 10224.14 9726.75 195.39 o 8 4 0 10769.43 10211.56 257.30 o 10 4 0 20185.35 20576.33 719.83 o 12 4 0 11963.14 11557.71 291.23 o 14 4 0 2320.19 2338.02 230.98 o 16 4 0 2948.20 3143.23 218.96 o 18 4 0 4464.13 4278.39 350.96 o 20 4 0 3106.76 3187.20 278.87 o 1 5 0 6935.83 6383.24 135.75 o 3 5 0 34184.56 34396.48 550.40 o 5 5 0 32843.60 32751.98 691.22 o 7 5 0 12172.92 11523.39 255.47 o 9 5 0 7631.56 7096.60 190.18 o 11 5 0 12097.91 12467.22 477.81 o 13 5 0 11425.05 11481.99 308.76 o 15 5 0 17777.68 17880.35 932.84 o 17 5 0 10049.31 11042.22 748.85 o 19 5 0 4749.25 5084.28 1035.12 o 21 5 0 4581.81 4968.55 467.81 o 0 6 0 707.92 988.56 125.76 o 2 6 0 2450.57 2439.28 104.81 o 4 6 0 4945.38 4846.55 126.96 o 6 6 0 3690.15 3272.92 163.26 o 8 6 0 692.60 796.64 77.57 o 10 6 0 228.16 217.56 80.44 o 12 6 0 1549.67 1486.26 154.29 o 14 6 0 1885.60 1885.56 228.34 o 16 6 0 1043.74 997.95 293.26 o 18 6 0 532.80 316.13 214.39 o 20 6 0 535.72 714.44 240.89 o 1 7 0 85464.94 86769.23 1550.13 o 3 7 0 45507.13 45041.07 838.29 o 5 7 0 34875.01 32648.92 2150.15 o 7 7 0 35841.19 35077.44 1025.68 o 9 7 0 41294.57 39674.75 1701.68 o 11 7 0 32226.56 32917.59 1128.08 o 13 7 0 20997.19 21257.49 597.96 o 15 7 0 12337.71 12864.14 557.10 o 17 7 0 11040.73 11711.24 1003.70 o 19 7 0 8596.19 9911.72 560.43 o 0 8 0 39268.46 38510.67 1577.99 o 2 8 0 34097.04 34174.90 825.58 o 4 8 0 44999.36 42301.86 1081.88 o 6 8 0 36344.89 36109.62 722.05 o 8 8 0 19101.00 18564.40 1747.29 o 10 8 0 9312.41 9300.37 347.98 o 12 8 0 11141.31 10321.79 391.22 o 14 8 0 5607.54 5405.66 536.84 o 16 8 0 2332.43 2203.81 308.31 o 18 8 0 1996.34 2309.49 333.26 o 1 9 0 774.20 876.17 172.33 o 3 9 0 2155.98 2121.77 183.63 o 5 9 0 3616.87 3656.59 230.05 o 7 9 0 307.76 242.37 113.39 o 9 9 0 433.24 570.68 109.71 o 11 9 0 1209.66 1397.37 179.64 o 13 9 0 1486.53 1549.98 204.96 o 15 9 0 1252.84 1411.70 274.58 o 17 9 0 2411.37 2843.59 358.37 o 0 10 0 2968.60 2405.39 391.01 o 2 10 0 4041.71 4083.02 322.37 o 4 10 0 2878.90 2833.55 228.22 o 6 10 0 4088.32 3734.53 255.23 o 8 10 0 2038.13 2245.82 222.91 o 10 10 0 2543.72 2256.76 293.64 o 12 10 0 2011.94 2376.34 313.48 o 14 10 0 784.62 945.51 260.96 o 16 10 0 311.64 111.72 331.66 o 1 11 0 12996.00 13082.51 606.04 o 3 11 0 12382.68 11968.11 583.63 o 5 11 0 11337.66 11290.57 455.21 o 7 11 0 7248.68 6580.86 349.18 o 9 11 0 5805.11 6096.81 443.11 o 11 11 0 3031.36 3092.79 370.07 o 13 11 0 472.81 736.24 267.86 o 0 12 0 23055.49 22835.49 1260.30 o 2 12 0 14279.85 14144.61 671.93 o 4 12 0 11461.83 11540.21 592.08 o 6 12 0 13382.97 13536.95 749.20 o 8 12 0 6224.76 6442.70 595.24 o 10 12 0 4753.05 4881.64 481.78 o 12 12 0 8377.78 9001.30 736.63 o 1 13 0 895.30 523.72 257.25 o 3 13 0 7.36 113.50 217.07 o 5 13 0 133.91 -31.29 359.59 o 7 13 0 13.38 95.12 180.98 o 9 13 0 185.40 116.98 222.58 o 0 14 0 8911.27 7690.96 775.03 o 2 14 0 4763.47 5062.00 459.99 o 4 14 0 2327.04 2548.51 494.00 o -23 1 1 3280.75 3478.03 310.57 o -21 1 1 3537.07 3850.69 367.42 o -19 1 1 7715.18 6780.39 406.08 o -17 1 1 14514.36 12894.50 519.53 o -15 1 1 7744.37 7177.55 345.58 o -13 1 1 35971.53 32224.24 894.44 o -11 1 1 49917.06 50226.82 1725.57 o -9 1 1 36505.28 36204.86 735.34 o -7 1 1 77009.27 77568.05 1478.54 o -5 1 1 129431.44 129524.46 2661.16 o -3 1 1 101357.06 102275.09 1998.09 o -1 1 1 140745.36 127099.66 5617.56 o 1 1 1 80630.08 80335.25 1172.83 o 3 1 1 34907.64 35513.14 592.64 o 5 1 1 37234.34 36996.60 627.27 o 7 1 1 8041.04 7431.92 169.11 o 9 1 1 23641.48 23370.23 948.08 o 11 1 1 10820.27 10411.93 371.22 o 13 1 1 10858.99 10409.58 528.91 o 15 1 1 10769.90 9900.49 415.82 o 17 1 1 3747.11 3736.33 294.93 o 19 1 1 959.18 865.67 204.85 o 21 1 1 3087.20 3080.80 360.39 o -22 2 1 1131.61 1163.09 214.68 o -20 2 1 609.59 608.47 159.39 o -18 2 1 1203.13 1137.78 162.77 o -16 2 1 1144.58 1140.50 179.40 o -14 2 1 220.41 93.04 202.49 o -12 2 1 506.82 401.33 80.61 o -10 2 1 183.41 291.21 52.33 o -8 2 1 791.80 989.37 62.10 o -6 2 1 906.15 1050.26 45.58 o -4 2 1 21428.14 20176.64 384.58 o -2 2 1 36762.61 35939.82 510.87 o 0 2 1 5478.76 5285.29 152.24 o 2 2 1 76100.81 77826.27 1457.53 o 4 2 1 347.52 378.02 29.42 o 6 2 1 16647.93 18244.45 536.22 o 8 2 1 1738.34 1867.27 74.66 o 10 2 1 881.75 844.87 59.46 o 12 2 1 2062.02 1917.68 247.87 o 14 2 1 1277.17 1378.48 173.92 o 16 2 1 4168.93 3855.86 282.45 o 18 2 1 2786.90 2896.37 231.78 o 20 2 1 1954.08 2224.11 242.62 o 22 2 1 940.60 836.07 206.60 o -21 3 1 5096.56 5512.11 594.84 o -19 3 1 8925.79 8693.07 901.90 o -17 3 1 13730.69 13687.81 737.07 o -15 3 1 17338.90 16925.92 879.04 o -13 3 1 25872.77 26933.62 1282.14 o -11 3 1 44925.90 44492.52 1467.36 o -9 3 1 54471.75 54167.45 1261.09 o -7 3 1 116785.63 121925.71 3801.98 o -5 3 1 163321.42 169383.03 3186.26 o -3 3 1 85183.22 79524.77 1828.66 o -1 3 1 143609.81 145803.91 1950.08 o 1 3 1 215261.20 216494.59 3554.20 o 3 3 1 91772.02 89985.36 1692.61 o 5 3 1 72411.30 73570.97 1312.08 o 7 3 1 84236.98 86786.45 2348.18 o 9 3 1 37988.27 37744.66 1228.38 o 11 3 1 27586.85 27428.22 604.68 o 13 3 1 15471.81 14032.71 1045.48 o 15 3 1 12104.80 12605.39 854.70 o 17 3 1 6660.21 6724.74 344.97 o 19 3 1 5725.28 5817.01 324.17 o 21 3 1 2170.83 2636.21 269.35 o -22 4 1 3350.29 3918.55 694.74 o -20 4 1 6684.02 6867.18 355.32 o -18 4 1 11040.82 11326.26 681.58 o -16 4 1 18123.76 18917.64 1031.69 o -14 4 1 17436.35 18353.59 678.21 o -12 4 1 26988.64 27589.07 797.29 o -10 4 1 23813.42 24355.24 570.21 o -8 4 1 67372.23 71516.32 2096.12 o -6 4 1 78700.15 79158.99 2318.22 o -4 4 1 54364.99 49712.04 2254.46 o -2 4 1 124946.53 129213.06 1904.98 o 0 4 1 116150.12 117783.69 1593.69 o 2 4 1 58002.00 57860.09 996.90 o 4 4 1 82259.84 80509.65 1337.84 o 6 4 1 56335.39 55958.91 1357.40 o 8 4 1 47486.02 48761.29 772.14 o 10 4 1 60727.61 63190.82 2323.13 o 12 4 1 45701.31 45795.08 1569.70 o 14 4 1 26365.80 27072.58 668.27 o 16 4 1 23253.57 24135.11 900.43 o 18 4 1 9704.01 9587.90 465.22 o 20 4 1 9261.27 10053.66 745.36 o -21 5 1 100.43 193.26 213.71 o -19 5 1 21.50 74.07 194.27 o -17 5 1 72.93 177.03 131.53 o -15 5 1 667.50 490.70 125.48 o -13 5 1 487.91 550.83 91.84 o -11 5 1 6785.24 6089.03 450.49 o -9 5 1 4342.74 4421.78 135.90 o -7 5 1 1450.80 1566.71 78.72 o -5 5 1 9239.56 8439.73 667.69 o -3 5 1 1620.68 1459.40 125.69 o -1 5 1 2830.35 2729.30 78.16 o 1 5 1 12782.14 13599.65 285.24 o 3 5 1 6418.80 7042.88 181.19 o 5 5 1 1909.67 1979.20 84.79 o 7 5 1 897.98 913.67 66.71 o 9 5 1 709.21 797.87 71.41 o 11 5 1 26.96 -2.86 61.91 o 13 5 1 18.72 -30.33 67.03 o 15 5 1 95.53 105.58 142.92 o 17 5 1 29.23 64.89 167.65 o 19 5 1 122.68 64.13 199.55 o 21 5 1 169.06 234.42 232.80 o -20 6 1 4671.02 4689.63 409.59 o -18 6 1 3893.76 4132.80 367.72 o -16 6 1 1821.91 1860.26 254.12 o -14 6 1 2586.69 2855.74 203.05 o -12 6 1 5322.96 5270.12 245.07 o -10 6 1 5552.00 4839.73 214.25 o -8 6 1 1059.79 1062.01 78.99 o -6 6 1 4754.33 4094.13 193.78 o -4 6 1 1930.26 1866.41 80.72 o -2 6 1 4376.14 3986.20 111.78 o 0 6 1 4249.39 3733.04 98.91 o 2 6 1 8112.65 7587.68 198.99 o 4 6 1 6511.73 5999.83 179.03 o 6 6 1 6706.20 5957.33 181.91 o 8 6 1 2821.32 2769.44 136.44 o 10 6 1 11206.72 10092.95 840.95 o 12 6 1 9942.67 9831.37 357.04 o 14 6 1 5267.62 5382.95 333.94 o 16 6 1 9793.07 10423.80 883.26 o 18 6 1 8202.92 9355.46 706.95 o 20 6 1 1870.04 1634.99 309.61 o -19 7 1 20.02 45.38 205.85 o -17 7 1 362.72 383.51 202.02 o -15 7 1 342.39 352.53 178.86 o -13 7 1 434.88 542.28 131.60 o -11 7 1 47.26 20.26 94.90 o -9 7 1 346.30 291.56 85.90 o -7 7 1 410.82 173.18 79.51 o -5 7 1 629.11 539.31 78.53 o -3 7 1 571.69 480.37 70.07 o -1 7 1 49.45 101.60 44.37 o 1 7 1 37.82 115.23 68.03 o 3 7 1 76.50 127.17 62.08 o 5 7 1 166.54 157.67 105.66 o 7 7 1 1318.36 1195.26 233.31 o 9 7 1 23.61 66.49 80.00 o 11 7 1 907.97 971.35 144.41 o 13 7 1 19.10 23.28 105.85 o 15 7 1 783.75 1130.19 329.91 o 17 7 1 752.71 733.51 243.07 o 19 7 1 130.73 -20.33 215.99 o -18 8 1 4495.21 5320.01 433.81 o -16 8 1 6139.46 6566.78 435.61 o -14 8 1 10170.67 9639.46 496.08 o -12 8 1 11089.67 11126.79 403.05 o -10 8 1 7402.34 7401.06 322.53 o -8 8 1 19042.90 19196.34 517.26 o -6 8 1 21185.35 20657.08 623.33 o -4 8 1 32120.10 29876.53 914.58 o -2 8 1 27127.85 27260.47 689.32 o 0 8 1 26669.71 28212.42 876.31 o 2 8 1 23788.86 24503.10 532.96 o 4 8 1 33302.57 31722.55 643.91 o 6 8 1 12172.82 11450.24 311.77 o 8 8 1 12279.52 11836.39 331.16 o 10 8 1 19091.83 18448.23 812.43 o 12 8 1 14081.62 14729.61 545.44 o 14 8 1 6713.77 6926.21 408.92 o 16 8 1 5972.66 6304.35 440.84 o 18 8 1 4252.17 4481.83 423.83 o -17 9 1 1713.77 2151.76 327.46 o -15 9 1 4406.12 4798.56 385.14 o -13 9 1 4167.35 4352.92 286.04 o -11 9 1 6373.89 6227.41 309.21 o -9 9 1 8934.16 8709.68 345.68 o -7 9 1 10036.99 9833.55 376.07 o -5 9 1 15400.24 14750.17 470.16 o -3 9 1 15049.92 15047.35 470.80 o -1 9 1 15080.78 15173.67 584.50 o 1 9 1 11474.76 10641.41 380.62 o 3 9 1 5968.94 6441.15 290.68 o 5 9 1 8757.98 8680.84 415.99 o 7 9 1 10252.11 9670.39 589.56 o 9 9 1 2878.38 3097.35 229.58 o 11 9 1 1774.80 1990.94 201.07 o 13 9 1 732.01 841.74 173.28 o 15 9 1 511.20 568.85 228.26 o 17 9 1 839.05 1368.62 292.65 o -16 10 1 2681.97 3047.76 576.04 o -14 10 1 2672.16 2733.71 362.48 o -12 10 1 4906.04 5122.73 419.47 o -10 10 1 8208.91 7236.23 494.00 o -8 10 1 10657.14 10787.76 561.23 o -6 10 1 14416.19 13460.10 829.05 o -4 10 1 15142.80 14551.69 490.30 o -2 10 1 17084.34 16640.04 724.41 o 0 10 1 16839.59 17026.20 668.98 o 2 10 1 7069.91 6656.95 322.18 o 4 10 1 7597.72 7693.33 341.30 o 6 10 1 9449.09 9370.06 382.87 o 8 10 1 5324.79 5414.47 309.62 o 10 10 1 4419.89 4936.30 390.02 o 12 10 1 2660.93 2768.56 337.23 o 14 10 1 1418.04 1407.63 296.84 o -15 11 1 5184.90 5990.78 750.59 o -13 11 1 8391.88 8657.61 576.10 o -11 11 1 11008.24 11520.96 970.53 o -9 11 1 13002.62 13280.70 638.85 o -7 11 1 24235.76 23193.92 702.08 o -5 11 1 26752.60 25802.11 1398.68 o -3 11 1 20503.90 20681.10 800.99 o -1 11 1 22958.25 24111.10 882.52 o 1 11 1 30843.19 31080.92 1056.53 o 3 11 1 24703.42 23919.49 713.72 o 5 11 1 13311.38 13935.70 508.36 o 7 11 1 12753.50 13362.81 507.42 o 9 11 1 10602.29 10603.08 570.18 o 11 11 1 7204.32 7267.65 1138.11 o 13 11 1 6032.44 6460.64 1012.43 o -12 12 1 252.31 334.80 246.54 o -10 12 1 1.67 -32.21 203.65 o -8 12 1 57.21 75.98 165.77 o -6 12 1 2.27 -27.09 155.58 o -4 12 1 145.56 82.31 203.78 o -2 12 1 18.14 -18.01 217.19 o 0 12 1 676.98 876.37 266.30 o 2 12 1 1581.13 1456.07 291.30 o 4 12 1 552.88 454.82 171.63 o 6 12 1 669.24 414.73 170.65 o 8 12 1 1658.25 1646.77 294.93 o 10 12 1 1405.11 1673.23 318.08 o 12 12 1 699.87 691.20 269.63 o -9 13 1 549.60 252.43 220.85 o -7 13 1 605.50 560.01 201.90 o -5 13 1 881.77 782.01 251.51 o -3 13 1 1227.35 1016.98 283.86 o -1 13 1 1947.52 1724.04 317.04 o 1 13 1 855.07 734.69 266.47 o 3 13 1 286.16 535.02 254.12 o 5 13 1 359.65 325.93 236.38 o 7 13 1 531.13 680.32 204.58 o 9 13 1 968.75 1389.74 303.52 o -4 14 1 1399.38 1302.41 302.34 o -2 14 1 1310.99 1204.81 305.03 o 0 14 1 1077.48 977.88 363.08 o 2 14 1 800.80 887.78 287.20 o 4 14 1 54.66 89.75 241.89 o -22 0 2 8190.04 7928.36 726.16 o -20 0 2 14743.31 13692.22 844.85 o -18 0 2 24022.89 21529.81 1054.32 o -16 0 2 37886.26 34391.14 1406.93 o -14 0 2 57746.92 54213.78 1965.51 o -12 0 2 111394.52 103375.90 3452.73 o -10 0 2 107801.37 106318.93 3494.62 o -8 0 2 214542.97 208340.28 6626.17 o -6 0 2 117436.34 113807.40 3644.74 o -4 0 2 316322.59 300819.19 6913.98 o -2 0 2 219558.38 190168.92 5990.78 o 0 0 2 107054.55 106217.69 3351.49 o 2 0 2 85931.77 86499.77 2744.03 o 4 0 2 266689.94 259464.41 8155.28 o 6 0 2 63393.81 63137.12 2077.22 o 8 0 2 62117.66 60843.45 2049.29 o 10 0 2 63100.50 62564.57 2150.54 o 12 0 2 34283.43 33459.00 1291.72 o 14 0 2 24633.63 24423.96 1050.83 o 16 0 2 9856.89 10194.11 642.37 o 18 0 2 4794.06 5030.72 509.71 o 20 0 2 3816.09 4203.32 551.60 o 22 0 2 4719.69 5477.59 666.81 o -23 1 2 628.03 612.55 192.15 o -21 1 2 368.33 221.37 177.69 o -19 1 2 3709.20 3056.64 292.33 o -17 1 2 2463.88 2069.46 226.95 o -15 1 2 2943.59 2840.57 225.87 o -13 1 2 9640.72 9053.34 362.78 o -11 1 2 9718.52 9476.40 246.56 o -9 1 2 13677.79 12454.81 334.54 o -7 1 2 50643.88 50033.84 1316.02 o -5 1 2 40873.12 40961.72 891.92 o -3 1 2 21147.96 21993.49 335.41 o -1 1 2 32389.13 32098.69 413.24 o 1 1 2 19041.70 20382.49 309.96 o 3 1 2 148675.61 154889.72 2871.70 o 5 1 2 25515.39 24911.06 503.27 o 7 1 2 22781.33 21858.57 584.76 o 9 1 2 28327.20 26969.61 715.88 o 11 1 2 20602.50 20512.88 607.04 o 13 1 2 5812.20 5401.90 549.85 o 15 1 2 10428.48 9732.48 422.11 o 17 1 2 2148.52 1849.09 233.19 o 19 1 2 2785.26 3312.56 330.77 o 21 1 2 1087.87 1131.90 262.48 o -22 2 2 3065.59 3062.08 279.38 o -20 2 2 4750.51 4950.23 472.28 o -18 2 2 9556.98 9519.63 915.69 o -16 2 2 3034.64 3276.44 558.58 o 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