# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_cumak _shelx_title ' bbma1m in C2/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1574.50 _exptl_crystal_F_000 2724.00 _reflns_d_resolution_high 0.6000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 13.4050 _cell_length_b 4.0159 _cell_length_c 29.9493 _cell_angle_alpha 90.000 _cell_angle_beta 99.989 _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 4 0 0 62639.77 61326.49 2764.25 o 6 0 0 68340.52 66207.05 3474.18 o 8 0 0 22240.66 24807.06 2965.76 o 10 0 0 683574.63 792341.88 14955.81 o 12 0 0 4776.94 8573.73 3694.15 o 16 0 0 2531.30 5345.31 3581.91 o 18 0 0 73.75 -1074.16 3332.66 o 3 1 0 802243.81 1043891.00 166260.69 o 5 1 0 10217.99 12907.86 1667.35 o 9 1 0 31535.34 30304.82 3663.22 o 11 1 0 12559.62 15597.65 2347.12 o 19 1 0 1599.11 771.35 4077.15 o 21 1 0 8896.00 13400.86 5569.90 o 2 2 0 6412.02 8016.73 1441.38 o 4 2 0 37019.36 40670.65 3226.72 o 6 2 0 43143.98 49810.36 4539.73 o 10 2 0 465105.41 459136.25 93994.36 o 12 2 0 3281.92 330.70 3031.41 o 14 2 0 1573.68 1184.62 3195.71 o 1 3 0 12478.39 11551.77 1834.69 o 3 3 0 305651.41 285096.38 12981.05 o 5 3 0 3279.39 5122.78 2577.00 o 7 3 0 207576.09 201191.36 48230.16 o 9 3 0 14508.68 20056.22 4098.50 o 11 3 0 5462.21 6036.13 2493.04 o 13 3 0 55364.70 38606.31 6415.87 o 15 3 0 706.79 -2148.52 3801.22 o 17 3 0 83683.06 61437.37 8271.49 o 19 3 0 882.23 550.91 5261.18 o 0 4 0 906441.81 981452.13 20710.97 o 2 4 0 3089.08 3694.31 2236.55 o 4 4 0 8194.73 7806.34 2414.94 o 6 4 0 15062.43 15711.18 4183.22 o 8 4 0 3977.87 6365.51 2966.27 o 10 4 0 173823.56 152495.39 27989.26 o 12 4 0 1123.10 -1129.42 2804.90 o 14 4 0 861.82 3415.65 4792.93 o 16 4 0 790.52 4627.59 5729.39 o 1 5 0 3315.65 3378.86 3273.50 o 3 5 0 84721.12 98748.93 13763.88 o 5 5 0 648.24 -261.09 2549.23 o 7 5 0 55792.75 62767.36 18905.36 o 9 5 0 4322.01 6257.35 3597.38 o 11 5 0 1434.33 2514.64 3612.06 o 13 5 0 18825.98 14991.88 7344.09 o 2 6 0 833.06 215.95 3771.12 o 4 6 0 1109.94 -2899.06 3679.24 o 6 6 0 3328.90 2299.23 3087.94 o 8 6 0 632.39 -1404.77 5095.74 o -18 0 1 6151.76 9593.14 4493.34 o -16 0 1 15382.75 23687.82 4886.65 o -14 0 1 46493.35 49863.32 5191.78 o -12 0 1 33557.74 43999.47 5378.64 o -10 0 1 20564.96 27259.44 3791.41 o -8 0 1 81991.88 75260.04 4228.09 o -6 0 1 1638.68 1570.89 1598.45 o -4 0 1 108212.68 110322.95 3649.21 o 6 0 1 336.95 -964.10 1349.74 o 8 0 1 60745.29 61572.37 3949.82 o 14 0 1 25608.35 27580.28 4592.10 o 16 0 1 29834.71 37546.80 5644.47 o 18 0 1 5528.99 5071.76 4024.33 o -21 1 1 51.23 -1322.04 4103.83 o -19 1 1 188.16 -247.89 4296.71 o -13 1 1 36559.30 35617.97 3020.63 o -11 1 1 596.09 -798.83 2093.47 o -9 1 1 15197.20 14436.34 2051.35 o -7 1 1 22144.09 25718.00 1575.92 o -5 1 1 23.54 328.71 864.03 o -1 1 1 659.59 1706.54 900.11 o 1 1 1 70.83 24.26 744.61 o 3 1 1 27.26 941.38 952.11 o 7 1 1 3289.00 7195.47 2398.49 o 9 1 1 718.68 2749.12 2892.44 o 11 1 1 22761.25 25373.21 3486.39 o 13 1 1 21.59 -550.85 2148.31 o 17 1 1 151.45 -1239.43 3497.95 o 19 1 1 1765.45 2947.73 4490.47 o 21 1 1 2273.31 2396.88 4628.46 o -20 2 1 8519.49 10284.60 5845.40 o -12 2 1 22397.03 15816.44 4064.72 o -10 2 1 14315.50 18016.84 4156.88 o -8 2 1 52626.16 55749.34 3507.57 o -6 2 1 1158.09 1416.75 1375.82 o -4 2 1 60751.41 56201.77 5523.36 o -2 2 1 645.36 1884.53 1000.09 o 0 2 1 69.66 -814.29 999.46 o 2 2 1 5078.95 5155.93 1466.76 o 4 2 1 41355.68 38993.36 4676.79 o 6 2 1 403.31 921.31 1379.30 o 8 2 1 35798.55 41168.01 3899.22 o 10 2 1 10622.39 14947.03 5602.76 o 12 2 1 22557.97 19438.65 4368.86 o 20 2 1 7983.58 14447.02 6010.40 o -17 3 1 10478.51 6481.56 5185.25 o -15 3 1 25.91 -192.80 3745.77 o -13 3 1 16434.33 12452.82 4832.03 o -11 3 1 162.46 855.67 2180.09 o -9 3 1 5228.18 4802.52 2039.62 o -7 3 1 10599.93 10884.64 5216.32 o -5 3 1 73.43 687.26 2286.05 o -3 3 1 6001.18 7160.96 2089.21 o -1 3 1 243.02 396.41 1378.25 o 1 3 1 393.06 -111.96 1377.87 o 3 3 1 12.28 976.82 1833.71 o 5 3 1 2601.59 2946.35 2334.43 o 7 3 1 1480.20 2938.01 2336.74 o 9 3 1 181.50 1955.57 3387.82 o 11 3 1 11398.76 11132.88 3297.48 o 13 3 1 8.35 578.39 3745.76 o 15 3 1 2349.27 -936.75 4077.62 o 17 3 1 127.16 -2010.62 3938.62 o -16 4 1 3626.06 -4794.63 5566.18 o -14 4 1 14860.74 8113.85 5657.61 o -12 4 1 7593.99 11766.95 4328.86 o -10 4 1 5417.01 7659.24 3068.17 o -8 4 1 17909.73 19371.33 4123.16 o -6 4 1 483.13 -255.54 2491.00 o -4 4 1 18479.91 20893.20 4208.16 o -2 4 1 572.13 869.86 2210.20 o 0 4 1 9.75 3174.83 2803.65 o 2 4 1 1657.82 -314.63 2007.64 o 4 4 1 10381.76 9929.73 2517.71 o 6 4 1 390.61 474.95 2519.46 o 8 4 1 9531.13 9131.43 4027.29 o 10 4 1 4921.55 3895.06 2776.02 o 12 4 1 7001.36 5584.23 3123.42 o 14 4 1 8591.82 2647.15 4687.66 o 16 4 1 7752.88 7002.80 5900.00 o -13 5 1 4038.00 1102.27 5594.02 o -11 5 1 32.38 -125.00 3492.82 o -9 5 1 791.26 610.43 3388.42 o -7 5 1 3193.09 3913.36 3163.08 o -5 5 1 114.01 -1047.65 2540.97 o -3 5 1 1161.45 5477.60 3556.83 o -1 5 1 112.33 -192.62 2921.53 o 1 5 1 531.59 275.10 3076.62 o 3 5 1 18.56 560.09 2988.29 o 5 5 1 1464.42 -209.58 2642.33 o 7 5 1 488.03 -11.40 3223.00 o 9 5 1 15.90 2402.76 3151.79 o 11 5 1 3648.66 9162.11 4753.37 o 13 5 1 14.13 55.08 5949.15 o -8 6 1 4305.13 5483.95 5125.70 o -6 6 1 82.63 -132.20 3666.70 o -4 6 1 4243.90 1893.61 3769.91 o -2 6 1 292.30 -2740.64 3858.02 o 0 6 1 1.45 3194.91 4050.88 o 2 6 1 506.35 6262.87 4999.27 o 4 6 1 1799.02 1318.45 4090.08 o 6 6 1 138.97 581.22 3520.67 o 8 6 1 1599.87 -3030.28 4820.90 o -18 0 2 8301.54 11691.80 4549.87 o -14 0 2 283368.38 333606.69 11460.87 o -12 0 2 7067.35 12963.08 3530.37 o -10 0 2 19480.00 25814.39 3762.87 o -8 0 2 91355.68 103133.37 4861.31 o -6 0 2 202.85 440.71 1459.86 o 4 0 2 4682.05 9332.41 1767.08 o 8 0 2 63016.98 69219.32 4203.60 o 14 0 2 83.37 1404.68 2891.98 o 16 0 2 76316.77 76457.97 6380.79 o 18 0 2 2709.28 2617.52 3719.64 o -21 1 2 16079.66 21913.88 6209.85 o -19 1 2 475.90 -2396.34 3938.81 o -13 1 2 1121.34 2589.50 2699.69 o -11 1 2 31721.76 33932.43 3797.99 o -9 1 2 29098.82 32114.49 2444.59 o -7 1 2 368442.63 367720.94 47497.79 o -5 1 2 31561.06 33746.14 4491.74 o -3 1 2 164347.58 149826.16 12363.37 o 1 1 2 11044.05 14257.81 1257.89 o 3 1 2 2479061.25 3757905.50 522631.72 o 5 1 2 6882.41 8566.64 1719.80 o 7 1 2 78482.08 70815.38 13714.30 o 9 1 2 1278.16 1810.78 1456.15 o 11 1 2 166.08 137.72 1872.94 o 13 1 2 229489.55 220784.58 8133.72 o 17 1 2 3087.66 2755.47 4326.08 o 19 1 2 10739.84 11363.89 4992.39 o 21 1 2 616.06 -3883.77 3883.77 o -20 2 2 3963.65 4050.80 5153.06 o -16 2 2 30.68 3911.03 3800.86 o -12 2 2 4494.49 1323.08 2921.81 o -10 2 2 13288.87 15200.62 2489.61 o -8 2 2 57960.05 62719.75 8642.64 o -6 2 2 96.05 -1547.50 1547.50 o -4 2 2 707262.31 732166.19 60652.09 o -2 2 2 10575.05 13536.74 1318.44 o 0 2 2 6187.89 8454.00 1273.03 o 2 2 2 66466.09 58504.16 4584.30 o 4 2 2 3155.14 5757.94 1453.95 o 6 2 2 753593.75 874858.75 119321.65 o 8 2 2 41841.22 46274.38 2681.55 o 10 2 2 8884.98 10750.03 1814.88 o 12 2 2 7677.65 8466.80 3612.87 o 14 2 2 26.26 440.68 3139.84 o 18 2 2 1959.58 -3884.50 4518.14 o 20 2 2 29435.69 45395.36 7879.22 o -15 3 2 5075.79 8406.51 4437.53 o -13 3 2 508.26 1459.86 3883.77 o -11 3 2 14213.32 16211.80 3113.23 o -9 3 2 11415.12 12115.60 2362.14 o -7 3 2 175929.97 170881.00 36311.25 o -5 3 2 9529.55 10713.18 2656.27 o -3 3 2 63110.69 63544.53 4726.54 o -1 3 2 278.18 110.54 1397.72 o 1 3 2 5318.16 3553.46 1493.84 o 3 3 2 922850.88 887265.88 53139.69 o 5 3 2 3062.35 1291.62 2383.95 o 7 3 2 32769.51 35724.26 3991.25 o 9 3 2 616.50 -247.91 3167.72 o 11 3 2 60.65 -771.19 2031.27 o 15 3 2 3783.88 3609.98 4188.68 o 17 3 2 1344.62 1267.17 4159.64 o -16 4 2 31.32 -1239.41 5040.27 o -14 4 2 83283.91 60721.75 8829.72 o -12 4 2 1256.39 -246.55 2719.54 o -10 4 2 5232.28 6278.96 3030.78 o -8 4 2 18693.95 26286.01 5622.68 o -6 4 2 58.65 2590.73 2638.88 o -4 4 2 209502.88 202655.77 24621.08 o -2 4 2 4450.64 2609.74 2357.85 o 0 4 2 3705.02 4708.28 3073.04 o 2 4 2 22757.90 23188.25 3216.84 o 4 4 2 458.99 -1848.92 2046.81 o 6 4 2 254510.59 268931.66 63494.04 o 8 4 2 15332.32 18783.48 4942.08 o 10 4 2 3916.71 881.08 2663.65 o 12 4 2 3624.29 3626.76 3050.10 o 14 4 2 13.79 1762.71 4103.81 o 16 4 2 26620.36 15836.19 6190.76 o -13 5 2 150.43 882.32 3327.78 o -11 5 2 3854.87 5524.03 4017.12 o -9 5 2 2554.12 1176.14 3350.04 o -7 5 2 53263.87 58150.00 8093.81 o -5 5 2 1541.01 3204.89 2644.17 o -3 5 2 18647.70 21538.40 4211.80 o -1 5 2 292.01 2332.71 3221.15 o 1 5 2 1290.51 226.87 3058.04 o 3 5 2 236315.36 250641.03 26077.74 o 5 5 2 812.38 1407.36 2589.14 o 7 5 2 7960.18 7210.92 3675.12 o 9 5 2 111.54 -205.86 3091.84 o 11 5 2 47.95 -50.08 3279.60 o 13 5 2 37589.36 28146.10 7776.85 o -8 6 2 3846.41 -578.67 4684.51 o -6 6 2 41.96 -2121.76 5412.10 o -4 6 2 44541.35 44111.49 11853.36 o -2 6 2 1142.85 -650.36 3690.18 o 0 6 2 1423.50 897.16 3805.13 o 2 6 2 5104.35 7276.12 5980.75 o 4 6 2 43.82 -1323.23 3817.04 o 8 6 2 3516.57 4794.52 5180.29 o -14 0 3 5466.35 7664.06 3887.17 o -12 0 3 7577.49 8192.43 3061.82 o -10 0 3 125.79 27.54 2120.82 o -8 0 3 19067.25 22460.37 3184.89 o -6 0 3 1674.77 192.92 1626.04 o -4 0 3 19414.70 23721.74 2143.87 o 2 0 3 10739.73 11369.00 1362.06 o 6 0 3 8538.01 8757.47 1906.20 o 12 0 3 27401.79 33169.67 4706.88 o 14 0 3 6544.93 8299.44 3501.76 o 16 0 3 2033.05 2589.78 3416.31 o 18 0 3 2346.55 3278.62 3664.34 o -21 1 3 8652.74 14034.69 5680.05 o -15 1 3 12001.62 16695.39 4001.37 o -13 1 3 46237.62 53599.56 4804.52 o -11 1 3 29918.32 38188.19 4073.78 o -9 1 3 61243.68 51702.48 4755.47 o -7 1 3 90008.88 84527.15 10772.80 o -5 1 3 23263.93 23164.45 1752.62 o -3 1 3 75019.05 76846.66 7871.69 o -1 1 3 1215.54 1353.69 794.72 o 1 1 3 20182.32 22105.41 1605.69 o 3 1 3 3703.36 6389.26 1117.59 o 5 1 3 18.46 659.43 1129.20 o 7 1 3 5601.81 6236.93 1168.84 o 9 1 3 10981.31 13878.05 2968.43 o 11 1 3 29365.03 28479.72 3379.89 o 13 1 3 12411.22 15236.52 3643.52 o 15 1 3 10633.89 19946.50 4855.58 o 17 1 3 2277.24 964.30 3994.95 o 19 1 3 20089.41 22314.34 5854.75 o 21 1 3 6590.66 3831.60 4741.26 o -14 2 3 4049.46 2921.38 3389.91 o -12 2 3 5402.91 4741.82 3363.39 o -10 2 3 51.43 -410.28 1759.06 o -8 2 3 11757.89 15399.26 2339.20 o -6 2 3 1501.83 1681.17 1397.52 o -4 2 3 10440.54 16392.99 3121.94 o -2 2 3 1891.93 1365.02 996.66 o 0 2 3 50.33 -168.30 971.17 o 2 2 3 5216.04 7751.71 1248.96 o 4 2 3 16679.96 23162.94 2615.52 o 6 2 3 3919.71 4485.51 1495.06 o 8 2 3 13448.00 18706.42 4083.60 o 10 2 3 1551.03 4801.12 2051.88 o 12 2 3 18592.87 15169.36 4089.37 o 14 2 3 4523.89 2370.32 3472.80 o 18 2 3 1674.83 -1046.85 4628.16 o 20 2 3 18.70 82.63 5012.71 o -19 3 3 2921.75 1184.76 4959.48 o -15 3 3 7088.47 5321.07 4714.52 o -13 3 3 20909.37 20529.62 5443.25 o -11 3 3 15886.82 23789.91 5136.39 o -9 3 3 26200.92 35119.26 5256.43 o -7 3 3 37173.38 43371.27 5242.25 o -5 3 3 11598.25 12166.86 5839.55 o -3 3 3 22739.96 29369.57 2584.46 o -1 3 3 1167.92 1602.00 1420.89 o 1 3 3 6134.61 8092.87 1695.02 o 3 3 3 1299.65 4885.06 1934.61 o 5 3 3 23.30 -969.80 2113.19 o 7 3 3 2229.83 3763.88 1890.96 o 9 3 3 6064.64 10783.20 2763.31 o 11 3 3 13721.41 12486.11 2261.18 o 13 3 3 7518.86 3226.11 3860.30 o 15 3 3 5004.50 4768.19 4216.95 o 17 3 3 1433.79 -1866.59 2773.24 o -16 4 3 1648.35 330.58 5068.88 o -14 4 3 1688.79 4573.08 5509.74 o -12 4 3 2251.19 2276.60 2958.14 o -10 4 3 8.48 -1769.31 2571.15 o -8 4 3 3577.80 3438.93 2293.48 o -6 4 3 1054.86 1660.21 2607.70 o -4 4 3 2861.40 2896.51 2301.27 o -2 4 3 991.17 1357.52 2114.35 o 0 4 3 112.65 3738.60 4517.03 o 2 4 3 1272.24 2991.45 2065.25 o 4 4 3 2454.99 -813.96 2017.76 o 6 4 3 532.89 619.49 2476.41 o 8 4 3 2245.22 67.97 2503.42 o 10 4 3 535.12 -2149.79 2430.99 o 12 4 3 6587.98 5375.78 4603.88 o 14 4 3 1549.21 -1377.40 4104.67 o 16 4 3 586.60 -2919.71 4379.56 o -13 5 3 5136.06 1579.94 3500.18 o -11 5 3 5084.96 7115.18 4096.41 o -9 5 3 6300.65 2624.54 3227.11 o -7 5 3 8988.07 11059.83 3228.34 o -5 5 3 3784.40 6492.69 3502.53 o -3 5 3 3701.27 3192.98 3311.50 o -1 5 3 663.43 4803.02 3318.78 o 1 5 3 1153.12 -71.42 3231.84 o 3 5 3 357.84 1613.03 3111.66 o 5 5 3 11.03 -1600.24 2414.84 o 7 5 3 532.70 6243.28 4613.69 o 9 5 3 2128.52 1692.45 3352.08 o 11 5 3 3709.37 3032.14 3512.14 o 13 5 3 2815.14 5703.33 5730.88 o -8 6 3 716.95 2535.68 4168.11 o -6 6 3 454.42 -738.18 3778.70 o -4 6 3 583.72 -1466.88 2835.58 o -2 6 3 383.75 651.43 2979.28 o 0 6 3 77.66 -813.66 3485.96 o 2 6 3 302.40 -724.41 3679.60 o 4 6 3 122.04 84.60 3802.35 o 6 6 3 40.62 5040.27 6141.97 o 8 6 3 114.02 4158.95 5591.17 o -16 0 4 9575.59 8881.93 4330.63 o -14 0 4 282704.25 329189.16 11404.12 o -12 0 4 50436.67 57111.50 4840.43 o -10 0 4 9429.47 14574.65 3340.02 o -8 0 4 218775.48 230182.03 7163.95 o -6 0 4 440.23 523.39 1652.82 o -4 0 4 445360.31 537128.75 8743.64 o -2 0 4 21758.07 22020.80 1488.65 o 2 0 4 175257.38 170930.83 3912.31 o 4 0 4 11207.11 13707.31 2159.94 o 8 0 4 38559.11 39766.85 3422.90 o 10 0 4 3022.40 6394.13 2756.09 o 12 0 4 1281.63 688.73 2699.81 o 14 0 4 13276.25 15899.84 3974.96 o 16 0 4 119354.02 114142.98 7570.28 o 18 0 4 312.50 578.41 3553.11 o -21 1 4 30000.70 44929.44 7465.20 o -15 1 4 1538.61 4821.11 3085.51 o -13 1 4 1067.02 5564.63 3140.43 o -9 1 4 47110.29 45732.48 3786.89 o -7 1 4 75854.77 72752.76 9833.67 o -5 1 4 257809.05 261502.03 23187.28 o -3 1 4 51841.57 56393.14 7633.01 o 1 1 4 108086.55 106257.30 9728.00 o 3 1 4 21882.74 25318.52 1538.33 o 5 1 4 277862.09 257230.91 14086.09 o 7 1 4 24919.00 27920.62 1979.37 o 9 1 4 967839.19 953348.88 212278.33 o 11 1 4 29390.24 31220.79 3490.52 o 13 1 4 2122.39 3223.65 2534.83 o 15 1 4 27745.35 42073.90 6279.27 o 17 1 4 3138.89 3554.56 4105.66 o 21 1 4 3019.65 7301.52 4904.42 o -16 2 4 6483.20 5210.48 4493.69 o -12 2 4 33653.55 33832.75 4987.19 o -10 2 4 7028.33 6993.51 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