# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' z in R-3c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 3063.92 _exptl_crystal_F_000 11346.00 _reflns_d_resolution_high 0.8411 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' _cell_length_a 21.9670 _cell_length_b 21.9670 _cell_length_c 34.4110 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 -1 2 0 2890616.75 4034227.25 128433.52 o 0 3 0 76580.69 100852.43 2952.58 o -2 4 0 649668.13 771970.38 16708.55 o -1 5 0 33339.73 39063.45 1223.95 o -3 6 0 269120.75 265148.41 6550.65 o 0 6 0 2179115.00 2501238.50 53208.22 o -2 7 0 529517.50 596193.44 9599.12 o -4 8 0 8636.12 12800.90 1377.87 o -1 8 0 93222.68 96874.76 2517.78 o -3 9 0 69543.64 68869.96 2031.00 o 0 9 0 1674437.13 1792235.88 38964.86 o -5 10 0 22737.95 30374.83 2131.48 o -2 10 0 430.04 3619.69 941.49 o -4 11 0 535578.56 508120.00 8720.42 o -1 11 0 42417.25 44984.93 1876.48 o -6 12 0 1832538.13 1882370.25 41044.93 o -3 12 0 770055.06 803181.88 13247.40 o 0 12 0 7924.28 8569.78 1885.64 o -5 13 0 1604515.63 1639741.50 25667.42 o -2 13 0 429908.28 446001.69 7869.58 o -7 14 0 715684.56 702834.19 16897.35 o -4 14 0 1140703.38 1139149.88 18431.93 o -1 14 0 33961.22 34867.54 2376.63 o -6 15 0 7217.56 5665.97 1457.29 o -3 15 0 27445.83 32141.58 2323.84 o 0 15 0 98976.60 96289.47 5732.53 o -8 16 0 2046.70 4715.18 2035.22 o -5 16 0 42591.77 44049.92 2711.22 o -2 16 0 9578.34 13879.79 2062.46 o -7 17 0 85786.80 93181.07 3765.58 o -4 17 0 12571.46 11731.03 1997.28 o -1 17 0 5497.15 9087.72 2318.11 o -9 18 0 671694.06 681200.63 33689.97 o -6 18 0 44317.76 46940.28 3038.39 o -3 18 0 522235.56 528340.88 11110.89 o 0 18 0 10169.77 20190.75 4055.78 o -8 19 0 148621.34 148102.61 5756.47 o -5 19 0 9423.34 10375.31 2275.08 o -2 19 0 231071.63 230596.98 7072.39 o -10 20 0 322947.34 290555.09 11464.39 o -7 20 0 126303.55 127397.63 5580.65 o -4 20 0 440024.50 431766.06 11858.28 o -1 20 0 18676.92 21825.41 3047.08 o -9 21 0 14824.82 17709.06 3047.59 o -6 21 0 1000.67 2730.61 2662.50 o -3 21 0 185561.52 193353.67 8711.34 o 0 21 0 28484.04 27385.96 4991.59 o -11 22 0 6766.63 2896.36 3611.89 o -8 22 0 8941.50 5144.49 2710.79 o -5 22 0 442.57 1849.28 3282.30 o -2 22 0 27494.31 31149.24 3930.04 o -10 23 0 146.42 2405.03 3082.25 o -7 23 0 12176.95 16362.83 3625.39 o -4 23 0 498.89 3298.87 3254.44 o -1 23 0 57763.55 69295.59 6922.33 o -12 24 0 6453.30 7979.09 5115.45 o -9 24 0 403090.19 392709.34 17107.40 o -6 24 0 7205.30 6781.02 3572.80 o -11 25 0 272446.50 266622.66 12044.77 o -8 25 0 148777.34 157357.05 9633.47 o -13 26 0 15166.15 26326.42 11356.21 o -2 3 1 292793.88 249818.86 4353.98 o -1 4 1 35.03 1248.91 397.91 o -3 5 1 70080.33 99050.94 2023.26 o -5 6 1 184319.03 221056.17 4390.87 o -2 6 1 2363992.00 2524865.25 37869.23 o -4 7 1 264402.41 291920.38 5073.67 o -1 7 1 934058.50 939148.19 15290.83 o -6 8 1 1251405.75 1303888.88 20113.40 o -3 8 1 79101.94 73086.16 2010.18 o -8 9 1 5626.89 12734.99 1023.04 o -5 9 1 50792.06 61245.08 1912.81 o -2 9 1 255494.13 267042.88 4992.30 o -7 10 1 227682.03 237660.69 4634.85 o -4 10 1 146478.94 138869.56 3146.54 o -1 10 1 97883.78 90953.74 2887.08 o -9 11 1 3192.91 4883.61 956.41 o -6 11 1 284233.84 311367.88 5797.44 o -3 11 1 1115497.38 1161368.25 18401.28 o -11 12 1 339696.03 358394.78 6517.72 o -8 12 1 1701696.13 1735971.63 26955.33 o -5 12 1 1531563.75 1616337.38 25168.57 o -2 12 1 2100.80 24.22 1056.34 o -10 13 1 46979.32 46737.78 2094.99 o -7 13 1 315112.50 304217.91 5976.65 o -4 13 1 622094.69 646560.63 11051.17 o -1 13 1 726216.00 716008.19 11791.69 o -12 14 1 1234357.63 1267321.88 21239.55 o -9 14 1 390319.16 380513.53 7194.08 o -6 14 1 483013.34 478673.50 8663.79 o -3 14 1 318654.25 309470.25 6299.65 o -14 15 1 6768.71 8026.77 1905.52 o -11 15 1 152351.36 150904.17 4646.50 o -8 15 1 96797.08 105526.47 3332.73 o -5 15 1 187908.94 194741.94 4768.43 o -2 15 1 2180.70 2679.81 1480.35 o -13 16 1 12869.58 12909.59 1896.10 o -10 16 1 3769.12 3069.20 1605.76 o -7 16 1 13930.95 18341.71 1760.64 o -4 16 1 21356.34 24975.58 2312.14 o -1 16 1 70092.73 72139.07 3780.09 o -15 17 1 198025.03 201732.17 6240.87 o -12 17 1 102978.63 104283.63 3903.78 o -9 17 1 32170.93 38949.65 2595.28 o -6 17 1 662.79 1818.52 1650.86 o -3 17 1 497208.88 493976.44 12129.90 o -17 18 1 11158.88 12109.49 2504.38 o -14 18 1 93436.39 103916.31 4397.17 o -11 18 1 5209.06 4501.66 2139.12 o -8 18 1 185595.86 180412.52 5929.55 o -5 18 1 247955.95 249506.42 6516.07 o -2 18 1 45429.29 46261.54 3391.43 o -16 19 1 159356.78 162765.00 6236.83 o -13 19 1 1179.74 1524.00 2048.81 o -10 19 1 3919.38 3445.74 2840.40 o -7 19 1 46729.19 46345.07 3344.83 o -4 19 1 934.08 2894.72 1981.81 o -1 19 1 40981.68 44989.41 3534.33 o -18 20 1 146037.17 143951.39 6150.96 o -15 20 1 39532.55 45803.40 3711.63 o -12 20 1 1037.88 898.31 2181.17 o -9 20 1 176607.94 178273.44 6383.03 o -6 20 1 16.49 -2000.18 2012.30 o -3 20 1 330553.22 341902.56 9271.52 o -20 21 1 10091.26 14581.42 3107.40 o -17 21 1 388015.94 371907.53 15006.85 o -14 21 1 7720.43 8450.14 3227.23 o -11 21 1 19949.43 23966.01 3121.43 o -8 21 1 11951.78 11992.76 2936.11 o -5 21 1 149934.58 169758.06 6699.37 o -2 21 1 20117.40 25949.74 3221.10 o -19 22 1 35.16 1656.54 2794.35 o -16 22 1 25002.97 27716.40 3742.52 o -13 22 1 6087.70 9772.66 2945.46 o -10 22 1 593.39 7342.87 2991.32 o -7 22 1 28119.36 26316.91 3566.79 o -4 22 1 126330.97 129775.38 7275.78 o -1 22 1 49317.10 54313.23 5568.30 o -21 23 1 192837.69 175706.72 7932.21 o -18 23 1 12.33 5675.20 3305.17 o -15 23 1 95791.53 102814.81 7815.83 o -12 23 1 5414.47 3672.81 2998.74 o -9 23 1 109366.89 111312.07 6395.25 o -6 23 1 2877.84 -993.84 2926.79 o -3 23 1 26545.69 32002.34 3975.70 o -20 24 1 59400.23 70488.92 5716.86 o -17 24 1 91668.38 87103.51 6030.62 o -14 24 1 2093.62 4358.62 3488.33 o -11 24 1 530.13 6104.09 3421.59 o -8 24 1 193812.33 195277.56 9111.68 o -5 24 1 15386.54 10148.49 3948.03 o -19 25 1 1.47 252.81 3653.22 o -16 25 1 22408.38 20265.86 4192.22 o -13 25 1 22558.44 26106.81 5179.24 o -10 25 1 25530.22 29886.29 4658.74 o -7 25 1 21941.63 14577.47 4253.98 o -15 26 1 37652.13 43806.91 5855.28 o -12 26 1 4511.71 -1508.33 3997.43 o 0 1 2 3131754.25 2845881.00 100267.68 o -2 2 2 98267.26 51587.55 2212.42 o -1 3 2 70952.05 115916.52 2157.15 o -3 4 2 1594470.63 1863585.13 28932.12 o 0 4 2 9823.97 13764.37 1028.39 o -5 5 2 632940.81 687515.38 16322.72 o -2 5 2 156319.80 159517.13 3059.03 o -4 6 2 12451.32 16636.28 860.02 o -1 6 2 5847721.00 6404072.00 98965.45 o -6 7 2 133266.64 129472.51 2646.15 o -3 7 2 82470.13 90004.34 2167.59 o 0 7 2 1229131.00 1216077.00 26664.33 o -8 8 2 9059.33 8817.41 1218.70 o -5 8 2 102.14 -615.53 615.53 o -2 8 2 876301.31 861546.56 14769.42 o -7 9 2 3414.67 5310.80 790.15 o -4 9 2 12355.29 12213.79 1017.00 o -1 9 2 157728.23 145613.16 3426.32 o -9 10 2 150293.83 165185.16 3474.62 o -6 10 2 473466.78 467775.78 7990.90 o -3 10 2 6004.57 8849.24 1051.82 o 0 10 2 713160.50 715001.31 16770.17 o -11 11 2 144787.11 167074.84 5042.04 o -8 11 2 66459.85 63559.65 2106.84 o -5 11 2 1125.15 429.24 867.27 o -2 11 2 26416.00 34407.03 1779.30 o -10 12 2 975917.56 985332.25 15385.37 o -7 12 2 228496.14 228383.42 4727.97 o -4 12 2 324980.78 324002.28 6193.69 o -1 12 2 16591.44 18323.41 1621.67 o -12 13 2 526338.88 535613.88 10431.29 o -9 13 2 646668.94 654564.81 10736.08 o -6 13 2 102307.93 104477.32 3113.30 o -3 13 2 435514.88 457833.72 8335.32 o 0 13 2 128255.41 126136.86 5822.81 o -14 14 2 37754.75 47855.11 4097.29 o -11 14 2 335894.94 322090.91 6783.58 o -8 14 2 1709.63 -1128.86 1128.86 o -5 14 2 3604.13 2877.77 1329.17 o -2 14 2 4321.60 7244.21 1628.41 o -13 15 2 275089.19 279056.59 6648.55 o -10 15 2 858.49 1842.23 1446.37 o -7 15 2 201569.77 218921.20 4940.72 o -4 15 2 8480.00 8747.96 1589.92 o -1 15 2 66375.38 64839.35 3932.68 o -15 16 2 5755.97 4116.31 1693.39 o -12 16 2 692.04 2311.47 1567.99 o -9 16 2 21655.78 27696.19 2292.95 o -6 16 2 35643.71 36089.19 2207.80 o -3 16 2 78460.50 71896.13 3403.34 o 0 16 2 44933.10 37000.44 4038.53 o -17 17 2 50258.24 48069.07 4969.65 o -14 17 2 368.21 -1442.79 1861.46 o -11 17 2 58875.02 58633.52 2995.15 o -8 17 2 78262.15 69438.17 3125.99 o -5 17 2 64124.15 76924.40 3542.42 o -2 17 2 201246.66 200449.11 7191.94 o -16 18 2 99600.88 96417.28 4777.42 o -13 18 2 23887.44 24706.31 2557.10 o -10 18 2 292895.50 288852.22 7361.00 o -7 18 2 107224.43 115489.33 4675.15 o -4 18 2 297535.16 301090.88 7365.18 o -1 18 2 1480.52 1154.16 1943.69 o -18 19 2 25227.98 16350.66 2811.20 o -15 19 2 60218.63 57925.34 3725.51 o -12 19 2 29077.66 25702.62 2900.89 o -9 19 2 957788.75 988536.94 21185.19 o -6 19 2 93418.74 116734.54 4880.59 o -3 19 2 668293.13 667024.44 13468.05 o 0 19 2 34800.77 33998.68 4612.42 o -20 20 2 15664.43 14185.98 4862.09 o -17 20 2 19078.75 24698.65 3108.49 o -14 20 2 111415.96 105563.56 5201.67 o -11 20 2 177709.55 175328.56 6075.49 o -8 20 2 132223.38 136328.83 5684.25 o -5 20 2 376791.38 383601.91 9385.64 o -2 20 2 10840.36 11392.81 2571.80 o -19 21 2 2058.10 -46.24 2496.42 o -16 21 2 1711.45 2363.07 2477.38 o -13 21 2 107829.42 104035.94 5551.55 o -10 21 2 28775.80 30710.37 3477.34 o -7 21 2 4758.18 4055.14 2628.80 o -4 21 2 33426.01 38081.41 3653.64 o -1 21 2 20330.73 16991.74 3113.52 o -21 22 2 39249.19 35444.01 3952.81 o -18 22 2 6619.01 2388.08 2851.23 o -15 22 2 22531.87 25701.36 3750.27 o -12 22 2 33451.94 48124.39 4141.48 o -9 22 2 158.48 1079.72 2693.81 o -6 22 2 912.72 1668.40 3125.40 o -3 22 2 112.27 4886.73 2803.21 o 0 22 2 2821.22 17.89 4827.18 o -20 23 2 52888.34 59696.74 4879.97 o -17 23 2 2721.15 8465.19 3462.82 o -14 23 2 13855.55 11455.27 3254.72 o -11 23 2 34879.09 34017.59 4183.56 o -8 23 2 22956.81 22502.01 3767.52 o -5 23 2 23437.06 18249.64 3525.28 o -2 23 2 19092.26 17528.75 4345.09 o -19 24 2 5395.49 9131.40 3667.63 o -16 24 2 248548.41 284639.97 11856.66 o -13 24 2 3640.85 2256.33 3512.59 o -10 24 2 32108.12 28451.18 4170.73 o -7 24 2 6084.02 3300.15 3384.61 o -4 24 2 1082.82 3717.78 4046.07 o -18 25 2 17348.07 14824.67 4794.77 o -15 25 2 295213.59 288429.03 11470.36 o -12 25 2 282.68 -3530.65 4060.33 o -9 25 2 152357.92 156942.47 9397.57 o -14 26 2 8049.99 5262.94 4660.58 o -1 2 3 355318.56 360699.66 7055.82 o -2 4 3 102321.88 149958.70 2800.32 o -4 5 3 795788.00 785568.38 12777.25 o -1 5 3 533271.06 635212.88 10406.67 o -3 6 3 33968.48 51735.17 1828.16 o -5 7 3 72487.32 52373.44 1525.12 o -2 7 3 281814.13 317037.38 5742.41 o -7 8 3 250685.78 254867.83 4534.75 o -4 8 3 1965.56 2071.54 688.29 o -1 8 3 376611.91 427334.81 7606.70 o -6 9 3 40941.73 42693.45 1525.00 o -3 9 3 219610.38 211262.17 4152.75 o -8 10 3 6745.71 4921.39 810.89 o -5 10 3 48015.60 51153.50 1879.38 o -2 10 3 2223.18 2964.17 1011.92 o -10 11 3 18895.08 16454.03 1319.08 o -7 11 3 192981.70 181362.52 3744.05 o -4 11 3 149456.61 136294.64 3280.52 o -1 11 3 160983.72 170464.91 4075.39 o -9 12 3 765.73 999.02 1002.79 o -6 12 3 5362.26 4116.55 1442.25 o -3 12 3 113269.29 116046.80 3227.53 o -11 13 3 653842.75 608368.06 11070.29 o -8 13 3 9134.42 9984.80 1666.16 o -5 13 3 305836.63 280623.66 5614.81 o -2 13 3 344345.84 360100.31 7259.29 o -13 14 3 81593.62 80827.76 3585.23 o -10 14 3 189218.13 213945.03 5145.73 o -7 14 3 2.13 -1120.44 1120.44 o -4 14 3 119211.15 134989.58 3740.46 o -1 14 3 3451.73 2690.32 1658.82 o -12 15 3 240067.98 259909.36 5975.03 o -9 15 3 562.88 -1251.32 1251.32 o -6 15 3 66765.07 62813.20 2717.27 o -3 15 3 137797.00 141025.22 4273.86 o -14 16 3 77576.34 86061.50 3860.32 o -11 16 3 126614.94 127159.58 5252.74 o -8 16 3 8442.10 8990.32 1648.66 o -5 16 3 108.95 -1386.16 1386.16 o -2 16 3 140273.70 150965.19 5941.78 o -16 17 3 10119.49 8071.62 2277.37 o -13 17 3 106719.52 111401.79 4385.06 o -10 17 3 22919.41 20000.51 2357.20 o -7 17 3 95772.87 94895.48 3847.29 o -4 17 3 330859.22 342287.03 7792.54 o -1 17 3 123074.55 118365.13 4696.65 o -15 18 3 133481.80 147116.23 6028.63 o -12 18 3 8697.75 10366.58 2177.19 o -9 18 3 60158.13 64846.04 3615.13 o -6 18 3 8514.71 13416.96 2305.98 o -3 18 3 210476.42 217242.38 6319.35 o -17 19 3 58.59 1575.33 2298.56 o -14 19 3 23070.16 19666.16 2660.58 o -11 19 3 18951.46 13293.05 2389.97 o -8 19 3 49208.27 51684.71 3689.38 o -5 19 3 42021.56 40049.78 3379.35 o -2 19 3 933.83 2129.30 2106.73 o -19 20 3 5389.81 2641.04 2602.32 o -16 20 3 14981.79 20418.52 3598.17 o -13 20 3 10.35 -1455.06 2159.66 o -10 20 3 25613.57 24522.00 3154.00 o -7 20 3 208.46 -2039.15 2039.15 o -4 20 3 95.31 1041.83 2125.96 o -1 20 3 6997.88 6588.91 2504.39 o -18 21 3 1479.29 1224.76 2512.66 o -15 21 3 29.33 -134.02 2397.75 o -12 21 3 3016.24 1302.28 2565.14 o -9 21 3 22582.32 19846.60 2914.31 o -6 21 3 6787.03 4895.40 2757.19 o -3 21 3 524.05 -1436.58 2606.98 o -20 22 3 95222.15 84725.23 5205.96 o -17 22 3 1709.66 -2644.60 2644.60 o -14 22 3 4724.01 3997.82 2958.26 o -11 22 3 2726.98 1214.79 2700.74 o -8 22 3 3418.87 486.91 3377.28 o -5 22 3 17697.14 11875.40 3177.24 o -2 22 3 38008.66 35579.27 4094.16 o -22 23 3 29217.13 25818.80 3898.58 o -19 23 3 33706.26 34185.52 4019.39 o -16 23 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