data_2240771 _cell_angle_alpha 90.000 _cell_angle_beta 128.511 _cell_angle_gamma 90.000 _cell_length_a 8.4919 _cell_length_b 9.9776 _cell_length_c 11.9268 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.6993 _cod_data_source_file wm5148Isup2.hkl _cod_data_source_block I _shelx_title ' new in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.70 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 4250.10 4270.04 45.39 o 2 0 0 92231.95 74241.30 961.33 o 3 0 0 6046.23 5383.13 46.09 o 4 0 0 11948.14 11371.82 96.67 o 5 0 0 17867.08 17070.21 203.96 o 6 0 0 4137.88 4123.16 53.56 o 7 0 0 18428.57 18500.45 201.64 o 8 0 0 114.73 110.97 7.20 o 9 0 0 5658.75 5700.18 94.45 o 1 1 0 27693.06 25107.80 223.84 o 2 1 0 3028.11 2961.87 21.01 o 3 1 0 10708.35 10348.42 61.90 o 4 1 0 8055.34 7610.98 47.44 o 5 1 0 518.66 493.01 6.07 o 6 1 0 9875.81 9740.10 73.17 o 7 1 0 320.98 325.39 6.34 o 8 1 0 5227.42 5394.99 48.04 o 9 1 0 781.67 785.91 16.90 o 0 2 0 550.89 820.41 13.70 o 1 2 0 190.20 264.24 3.20 o 2 2 0 75.18 64.07 1.46 o 3 2 0 36.34 42.19 1.25 o 4 2 0 1413.42 1312.01 9.86 o 5 2 0 821.63 852.52 8.45 o 6 2 0 430.40 407.39 6.44 o 7 2 0 750.50 746.70 9.86 o 8 2 0 100.72 94.72 5.31 o 9 2 0 138.39 142.60 8.50 o 1 3 0 140.77 172.06 2.33 o 2 3 0 887.07 924.83 7.74 o 3 3 0 2.69 7.64 1.25 o 4 3 0 1775.01 1807.63 13.76 o 5 3 0 596.79 623.97 6.66 o 6 3 0 1810.66 1757.80 17.11 o 7 3 0 1072.54 1094.73 13.21 o 8 3 0 421.03 431.16 9.42 o 9 3 0 531.30 547.44 13.16 o 0 4 0 49580.23 77389.05 1564.13 o 1 4 0 3.88 23.78 1.08 o 2 4 0 20620.80 19496.45 138.97 o 3 4 0 1715.85 1485.38 11.70 o 4 4 0 7572.62 7475.53 50.04 o 5 4 0 7653.26 7414.17 51.78 o 6 4 0 1629.74 1628.58 16.57 o 7 4 0 4539.06 4631.67 41.49 o 8 4 0 10.98 36.34 5.31 o 9 4 0 1619.83 1655.33 29.84 o 1 5 0 17263.41 16703.93 148.99 o 2 5 0 2635.34 2763.49 21.66 o 3 5 0 9077.87 8530.72 58.60 o 4 5 0 2213.43 2179.81 18.04 o 5 5 0 2620.62 2531.85 21.18 o 6 5 0 4053.81 4162.43 38.34 o 7 5 0 152.48 154.41 5.63 o 8 5 0 4199.44 4344.02 55.03 o 0 6 0 17295.81 17302.07 242.04 o 1 6 0 1021.90 1072.90 10.29 o 2 6 0 2291.32 2271.61 18.47 o 3 6 0 911.75 890.54 8.34 o 4 6 0 760.97 727.25 7.69 o 5 6 0 3001.30 3048.42 24.53 o 6 6 0 632.84 660.42 10.18 o 7 6 0 3904.20 3795.99 47.66 o 8 6 0 167.21 168.87 11.21 o 1 7 0 15444.43 15266.53 152.51 o 2 7 0 10.14 13.38 2.22 o 3 7 0 7342.83 7212.10 50.69 o 4 7 0 1776.83 1723.41 16.52 o 5 7 0 1484.27 1564.51 15.44 o 6 7 0 3194.36 3247.84 39.54 o 7 7 0 143.23 188.42 10.62 o 8 7 0 1640.31 1667.14 36.77 o 0 8 0 3401.21 3415.51 41.16 o 1 8 0 523.22 503.03 6.66 o 2 8 0 1142.22 1120.45 13.59 o 3 8 0 230.65 218.43 4.77 o 4 8 0 376.32 374.30 7.85 o 5 8 0 285.60 291.49 7.09 o 6 8 0 18.83 36.50 5.74 o 7 8 0 791.05 787.91 22.86 o 1 9 0 1611.54 1583.35 16.95 o 2 9 0 41.24 43.27 3.41 o 3 9 0 1361.23 1270.09 18.47 o 4 9 0 9.78 1.46 4.77 o 5 9 0 280.56 290.35 7.74 o 6 9 0 285.37 307.19 11.10 o 7 9 0 31.33 59.95 9.59 o 0 10 0 5124.01 4850.36 69.70 o 1 10 0 16.84 24.16 3.41 o 2 10 0 1898.59 1896.94 20.69 o 3 10 0 632.01 627.82 10.45 o 4 10 0 179.10 182.95 7.69 o 5 10 0 2359.80 2281.74 33.20 o 6 10 0 8.30 -5.69 7.20 o 1 11 0 10043.77 9864.72 106.53 o 2 11 0 1655.92 1683.87 19.66 o 3 11 0 3876.99 3916.76 41.00 o 4 11 0 2978.91 2928.24 37.80 o 5 11 0 1213.97 1224.28 24.97 o 6 11 0 3979.80 3629.88 80.81 o 0 12 0 11966.92 11935.08 176.67 o 1 12 0 495.77 515.27 11.54 o 2 12 0 8283.91 7926.24 90.18 o 3 12 0 1735.74 1703.91 27.35 o 4 12 0 4646.23 4434.96 65.59 o 5 12 0 3400.20 3173.53 52.97 o 1 13 0 1004.58 961.11 24.86 o 2 13 0 168.17 134.69 11.21 o 3 13 0 490.17 436.90 16.79 o 0 14 0 50.35 122.18 15.38 o 1 14 0 68.28 65.64 10.45 o -9 1 1 3.74 15.54 5.58 o -8 1 1 4104.25 4062.50 38.56 o -7 1 1 248.11 265.33 5.90 o -6 1 1 6657.30 6464.26 49.77 o -5 1 1 1164.49 1050.15 9.37 o -4 1 1 4897.38 4807.96 28.43 o -3 1 1 10187.62 9587.21 61.09 o -2 1 1 2344.12 2321.17 17.60 o -1 1 1 21744.81 33505.89 343.86 o 0 1 1 5.59 25.18 0.76 o 1 1 1 7222.19 7209.98 57.63 o 2 1 1 211.52 188.15 2.22 o 3 1 1 7084.68 7078.54 44.30 o 4 1 1 604.34 563.31 5.52 o 5 1 1 1278.98 1296.58 12.73 o 6 1 1 1144.09 1146.72 12.24 o 7 1 1 192.98 224.00 5.63 o 8 1 1 624.11 600.36 13.54 o 9 1 1 178.15 201.91 13.43 o -9 2 1 4497.35 4596.90 64.12 o -8 2 1 140.38 169.36 5.69 o -7 2 1 5261.80 5181.17 43.44 o -6 2 1 4049.50 3926.78 33.96 o -5 2 1 4635.86 4412.37 30.06 o -4 2 1 6273.32 6028.39 39.97 o -3 2 1 7735.08 7940.97 54.00 o -2 2 1 20101.62 18094.58 140.98 o -1 2 1 9691.62 10148.35 76.58 o 0 2 1 19771.93 29070.11 255.80 o 1 2 1 26698.80 24513.29 212.14 o 2 2 1 18411.55 18653.89 130.25 o 3 2 1 16764.23 15904.16 116.17 o 4 2 1 4818.21 4808.50 31.47 o 5 2 1 17838.44 17505.81 121.53 o 6 2 1 25.87 30.17 3.30 o 7 2 1 5600.12 5764.74 49.94 o 8 2 1 306.77 331.08 11.27 o -9 3 1 711.56 726.28 17.44 o -8 3 1 9482.64 9611.15 80.97 o -7 3 1 90.17 96.19 4.12 o -6 3 1 11662.76 11346.96 85.36 o -5 3 1 5056.97 4795.66 33.96 o -4 3 1 4860.43 4644.18 31.41 o -3 3 1 14174.45 13402.58 91.20 o -2 3 1 12911.03 13106.49 111.24 o -1 3 1 23138.75 22960.81 188.58 o 0 3 1 235.98 249.13 3.14 o 1 3 1 11716.06 10785.38 77.61 o 2 3 1 17164.79 17596.75 139.84 o 3 3 1 10747.70 10052.17 69.81 o 4 3 1 10652.72 10343.60 66.29 o 5 3 1 4907.84 4805.73 33.85 o 6 3 1 4615.70 4569.98 37.97 o 7 3 1 71.91 75.28 4.55 o 8 3 1 3367.70 3317.87 45.66 o -9 4 1 4243.59 4253.74 55.78 o -8 4 1 361.76 384.21 7.91 o -7 4 1 5579.85 5723.04 49.45 o -6 4 1 194.13 208.13 4.87 o -5 4 1 8217.71 8093.00 53.40 o -4 4 1 5193.64 5017.77 32.39 o -3 4 1 20174.26 19244.93 141.25 o -2 4 1 30346.12 30567.51 371.32 o -1 4 1 1592.85 1317.92 14.46 o 0 4 1 12425.01 11197.37 99.22 o 1 4 1 71.44 70.46 1.35 o 2 4 1 13142.75 12632.76 88.28 o 3 4 1 306.41 287.53 4.17 o 4 4 1 15431.37 14998.93 117.69 o 5 4 1 4637.32 4565.54 33.58 o 6 4 1 2367.85 2327.99 23.51 o 7 4 1 2058.30 2061.04 24.75 o 8 4 1 263.87 270.47 10.07 o -9 5 1 113.44 144.06 7.85 o -8 5 1 21.83 8.12 4.28 o -7 5 1 303.68 321.49 7.31 o -6 5 1 398.10 368.23 7.04 o -5 5 1 168.41 165.94 3.30 o -4 5 1 810.87 767.55 6.93 o -3 5 1 141.73 157.71 2.55 o -2 5 1 223.08 227.14 2.92 o -1 5 1 340.16 371.21 5.15 o 0 5 1 938.40 1024.48 9.80 o 1 5 1 1628.14 1595.21 14.19 o 2 5 1 1204.26 1152.68 9.42 o 3 5 1 1983.78 1982.67 16.25 o 4 5 1 1615.08 1619.59 14.51 o 5 5 1 1191.23 1235.76 12.29 o 6 5 1 2881.67 2809.14 27.35 o 7 5 1 43.76 70.62 6.01 o 8 5 1 1652.49 1666.60 33.63 o -9 6 1 162.63 155.76 22.86 o -8 6 1 72.93 95.10 6.17 o -7 6 1 58.89 67.00 4.71 o -6 6 1 334.27 365.79 6.34 o -5 6 1 242.40 251.30 4.55 o -4 6 1 2755.40 2731.86 22.04 o -3 6 1 164.04 173.69 2.87 o -2 6 1 1332.37 1341.26 11.81 o -1 6 1 307.09 381.17 4.87 o 0 6 1 151.21 150.73 2.55 o 1 6 1 1333.08 1282.23 10.83 o 2 6 1 9.13 23.61 1.73 o 3 6 1 829.05 785.15 8.18 o 4 6 1 22.67 37.86 2.76 o 5 6 1 788.99 775.83 9.42 o 6 6 1 120.59 130.15 5.90 o 7 6 1 335.36 330.70 13.27 o 8 6 1 14.99 3.09 9.21 o -8 7 1 1504.19 1653.92 38.02 o -7 7 1 100.77 106.59 6.44 o -6 7 1 2626.93 2700.66 27.30 o -5 7 1 71.81 75.17 3.25 o -4 7 1 2616.68 2675.32 21.56 o -3 7 1 2891.71 2794.58 24.10 o -2 7 1 2146.27 2259.10 19.33 o -1 7 1 4005.32 4012.35 32.28 o 0 7 1 1.79 4.98 1.73 o 1 7 1 1783.26 1752.06 18.58 o 2 7 1 3122.50 3185.23 27.35 o 3 7 1 5111.56 4918.44 40.89 o 4 7 1 4934.69 4977.64 45.93 o 5 7 1 2541.46 2435.28 25.94 o 6 7 1 3209.47 3329.56 42.30 o 7 7 1 5.91 27.89 9.32 o -8 8 1 330.80 379.71 16.14 o -7 8 1 7392.70 7587.20 113.84 o -6 8 1 364.78 422.93 9.15 o -5 8 1 8883.64 8988.69 69.65 o -4 8 1 2048.19 2115.90 19.77 o -3 8 1 13380.87 13209.45 105.72 o -2 8 1 9917.45 10102.37 78.42 o -1 8 1 5281.91 5131.18 38.40 o 0 8 1 21859.20 21703.28 287.64 o 1 8 1 328.40 393.96 6.39 o 2 8 1 22955.64 21885.42 349.49 o 3 8 1 601.16 549.61 9.32 o 4 8 1 10710.29 10757.65 93.21 o 5 8 1 3223.55 3372.02 35.37 o 6 8 1 2010.60 1977.42 33.42 o 7 8 1 3043.09 3117.48 58.44 o -7 9 1 0.84 -7.96 7.96 o -6 9 1 4410.84 4329.13 45.49 o -5 9 1 674.08 693.84 12.02 o -4 9 1 3529.34 3624.68 36.56 o -3 9 1 2906.13 2888.27 28.33 o -2 9 1 1746.64 1782.50 17.28 o -1 9 1 8218.66 8008.57 69.81 o 0 9 1 146.48 157.77 4.33 o 1 9 1 9187.39 8888.33 98.25 o 2 9 1 2565.82 2627.06 29.03 o 3 9 1 6596.64 6524.87 63.91 o 4 9 1 4436.72 4511.59 48.58 o 5 9 1 2005.50 1985.32 23.94 o 6 9 1 5123.41 5222.65 85.63 o -7 10 1 1298.59 1208.79 30.49 o -6 10 1 365.98 371.80 12.24 o -5 10 1 828.64 849.60 15.33 o -4 10 1 1322.57 1370.89 18.90 o -3 10 1 504.64 531.14 9.15 o -2 10 1 4804.17 4652.08 42.24 o -1 10 1 771.65 739.93 11.92 o 0 10 1 1009.05 1028.27 14.41 o 1 10 1 2012.01 1924.72 22.53 o 2 10 1 626.82 673.69 10.72 o 3 10 1 2428.74 2333.68 28.76 o 4 10 1 1190.94 1152.08 17.66 o 5 10 1 3018.82 3063.80 56.65 o 6 10 1 11.88 60.55 14.95 o -6 11 1 273.37 410.37 17.71 o -5 11 1 1281.93 1317.43 31.09 o -4 11 1 41.94 51.56 4.77 o -3 11 1 838.91 833.89 12.19 o -2 11 1 14.32 12.84 4.98 o -1 11 1 669.88 727.42 14.51 o 0 11 1 35.27 49.39 4.71 o 1 11 1 329.20 338.71 7.31 o 2 11 1 10.85 14.79 4.22 o 3 11 1 9.65 -2.92 4.87 o 4 11 1 37.26 46.85 7.74 o 5 11 1 5.49 6.39 7.09 o -5 12 1 1407.80 1394.07 27.40 o -4 12 1 809.23 796.36 20.58 o -3 12 1 1440.82 1353.77 29.41 o -2 12 1 1062.79 1045.93 17.82 o -1 12 1 589.06 646.83 13.59 o 0 12 1 2027.84 2001.19 27.08 o 1 12 1 34.96 54.32 5.96 o 2 12 1 1989.13 1927.43 25.13 o 3 12 1 49.17 32.60 7.47 o 4 12 1 989.22 931.22 21.56 o -4 13 1 1232.67 1144.72 37.91 o -3 13 1 3665.50 3542.57 65.80 o -2 13 1 631.36 600.25 18.52 o -1 13 1 3960.53 3688.42 67.43 o 0 13 1 12.13 0.87 7.96 o 1 13 1 2290.11 2162.81 42.57 o 2 13 1 1113.80 1068.73 30.00 o 3 13 1 1515.66 1350.74 29.79 o -2 14 1 3399.65 3054.65 78.64 o -1 14 1 214.95 219.24 12.89 o 0 14 1 2562.53 2326.31 46.20 o 1 14 1 2377.13 2016.09 59.25 o -10 0 2 734.38 649.21 25.18 o -9 0 2 3230.86 3274.10 48.74 o -8 0 2 9.11 14.73 4.98 o -7 0 2 6239.39 6141.25 67.75 o -6 0 2 1194.23 1265.06 17.55 o -5 0 2 16133.42 15049.73 148.45 o -4 0 2 11524.17 11591.54 97.38 o -3 0 2 11018.03 10641.42 99.65 o -2 0 2 995.27 901.27 11.05 o -1 0 2 6991.77 11597.17 168.82 o 0 0 2 11173.91 10321.55 94.67 o 1 0 2 6742.07 6629.45 62.83 o 2 0 2 35610.88 34144.10 371.59 o 3 0 2 308.96 312.12 5.52 o 4 0 2 1743.96 1718.70 19.77 o 5 0 2 1129.85 1153.60 16.52 o 6 0 2 210.09 210.30 7.47 o 7 0 2 3309.95 3477.91 47.88 o 8 0 2 163.68 87.79 12.35 o -10 1 2 1319.36 1288.73 23.67 o -9 1 2 3.86 4.60 4.28 o -8 1 2 3359.32 3356.32 32.01 o -7 1 2 2103.38 2068.41 19.50 o -6 1 2 5896.24 5801.02 43.49 o -5 1 2 1166.06 1098.79 9.21 o -4 1 2 12050.73 12091.97 79.61 o -3 1 2 6115.42 6046.96 41.32 o -2 1 2 124.83 162.26 1.84 o -1 1 2 19378.19 28400.97 228.17 o 0 1 2 954.28 903.22 8.94 o 1 1 2 9104.80 8821.88 65.80 o 2 1 2 741.46 575.77 5.04 o 3 1 2 8024.00 7670.23 48.26 o 4 1 2 8459.45 8034.29 51.13 o 5 1 2 2131.06 2076.48 18.09 o 6 1 2 6098.73 6053.68 51.13 o 7 1 2 200.48 190.37 6.44 o 8 1 2 3349.47 3518.53 46.63 o -10 2 2 90.43 125.87 7.31 o -9 2 2 1564.09 1560.39 18.74 o -8 2 2 13.26 40.40 3.95 o -7 2 2 2008.14 2021.18 20.26 o -6 2 2 285.34 283.58 4.82 o -5 2 2 5296.21 5171.26 32.82 o -4 2 2 8326.76 7968.16 50.04 o -3 2 2 3452.24 3486.57 22.96 o -2 2 2 24314.64 22691.53 181.98 o -1 2 2 141.63 232.83 2.82 o 0 2 2 14087.33 19217.69 164.92 o 1 2 2 2863.48 2847.87 21.12 o 2 2 2 4792.61 4473.20 30.55 o 3 2 2 6223.97 6112.55 40.02 o 4 2 2 670.00 650.46 6.55 o 5 2 2 4405.76 4330.65 31.41 o 6 2 2 335.11 318.62 6.66 o 7 2 2 2838.43 2798.10 32.12 o 8 2 2 2.61 25.18 6.66 o -10 3 2 83.17 100.52 7.80 o -9 3 2 905.19 865.69 15.98 o -8 3 2 468.17 471.68 9.21 o -7 3 2 868.37 825.93 11.27 o -6 3 2 336.26 340.61 5.52 o -5 3 2 17.35 41.32 1.79 o -4 3 2 694.14 663.56 6.12 o -3 3 2 2060.26 2400.51 18.63 o -2 3 2 3752.86 5780.98 56.22 o -1 3 2 774.27 830.10 9.59 o 0 3 2 2186.59 2202.83 24.16 o 1 3 2 3.21 22.04 1.03 o 2 3 2 203.62 218.64 2.92 o 3 3 2 325.57 315.91 4.06 o 4 3 2 1.79 13.11 1.90 o 5 3 2 842.26 812.12 8.39 o 6 3 2 22.10 19.50 4.06 o 7 3 2 361.55 399.64 8.56 o 8 3 2 242.27 269.39 12.24 o -9 4 2 1966.41 1951.75 28.38 o -8 4 2 37.72 51.78 4.87 o -7 4 2 1976.73 1928.02 19.77 o -6 4 2 35.15 43.49 2.76 o -5 4 2 4224.44 4211.77 28.43 o -4 4 2 3487.99 3595.70 24.21 o -3 4 2 7677.32 7727.42 59.63 o -2 4 2 8306.16 9100.26 80.91 o -1 4 2 837.14 946.22 11.05 o 0 4 2 6029.89 5753.47 43.98 o 1 4 2 29.91 44.57 1.14 o 2 4 2 3943.31 4004.88 28.98 o 3 4 2 29.80 50.69 2.71 o 4 4 2 519.45 557.57 6.44 o 5 4 2 775.88 822.03 9.10 o 6 4 2 140.18 131.34 5.47 o 7 4 2 1639.92 1563.53 26.00 o 8 4 2 25.63 34.28 8.61 o -9 5 2 1246.29 1335.14 22.42 o -8 5 2 7449.34 7629.12 70.79 o -7 5 2 190.49 206.08 5.47 o -6 5 2 13094.34 13197.32 116.17 o -5 5 2 2798.32 2698.12 19.61 o -4 5 2 12854.39 12854.59 88.12 o -3 5 2 15963.61 16615.81 145.63 o -2 5 2 2823.42 2964.69 24.75 o -1 5 2 29191.35 28740.66 277.95 o 0 5 2 1167.52 1116.01 9.59 o 1 5 2 15248.90 14224.99 103.44 o 2 5 2 1314.82 1243.88 10.89 o 3 5 2 4874.98 4620.40 33.85 o 4 5 2 12070.38 11921.64 97.70 o 5 5 2 453.14 440.97 6.93 o 6 5 2 6442.66 6428.73 67.16 o 7 5 2 0.22 38.72 8.07 o -9 6 2 4671.77 4804.49 66.40 o -8 6 2 127.02 170.66 6.17 o -7 6 2 9249.04 9361.42 87.25 o -6 6 2 3208.01 3221.62 29.90 o -5 6 2 15385.68 14943.42 113.95 o -4 6 2 18545.33 18011.72 131.77 o -3 6 2 4842.48 4850.47 35.47 o -2 6 2 24550.27 24563.93 240.03 o -1 6 2 98.91 104.31 2.55 o 0 6 2 29703.45 27422.47 266.79 o 1 6 2 4680.05 4357.35 33.25 o 2 6 2 28980.89 27217.42 543.44 o 3 6 2 17306.77 16940.28 149.91 o 4 6 2 4520.94 4743.18 42.62 o 5 6 2 14077.08 14401.99 121.26 o 6 6 2 548.07 575.88 12.51 o 7 6 2 9522.54 9552.17 141.19 o -9 7 2 461.27 413.02 20.31 o -8 7 2 3498.27 3681.65 50.48 o -7 7 2 144.71 148.23 5.47 o -6 7 2 5246.89 5366.61 44.84 o -5 7 2 421.06 438.20 5.80 o -4 7 2 11982.06 11698.83 81.56 o -3 7 2 4579.95 4596.73 36.88 o -2 7 2 4045.33 4370.83 36.99 o -1 7 2 8445.59 8486.25 68.35 o 0 7 2 1.82 9.32 2.00 o 1 7 2 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