# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' baru in I 2/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 753.15 _exptl_crystal_F_000 1912.00 _reflns_d_resolution_high 0.8001 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 20.9389 _cell_length_b 8.8680 _cell_length_c 16.0591 _cell_angle_alpha 90.000 _cell_angle_beta 124.558 _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 6 0 0 232530.05 250783.08 7426.67 o 8 0 0 1507.08 1027.63 108.26 o 10 0 0 241735.72 247657.14 7696.02 o 12 0 0 4537.63 5369.24 312.01 o 14 0 0 78897.48 85025.27 2760.24 o 16 0 0 5569.06 6043.40 338.17 o 18 0 0 1929.27 2473.85 287.75 o 20 0 0 15090.89 15121.97 1139.99 o 5 1 0 387013.84 337677.63 8797.78 o 7 1 0 12703.84 12480.19 382.93 o 9 1 0 162767.58 173223.00 4388.10 o 11 1 0 9934.96 9640.48 296.50 o 13 1 0 30315.59 29802.83 822.96 o 15 1 0 73913.82 76955.52 1942.09 o 17 1 0 69.51 248.50 135.27 o 19 1 0 12361.46 13150.84 587.03 o 21 1 0 41.92 9.36 181.51 o 2 2 0 32307.02 30817.26 833.97 o 4 2 0 15031.04 15852.54 421.87 o 6 2 0 1025.71 843.46 74.22 o 8 2 0 29433.58 27927.04 676.96 o 10 2 0 93547.49 97711.10 2045.43 o 12 2 0 977.83 801.42 128.13 o 14 2 0 14321.98 15777.78 824.21 o 16 2 0 6104.37 6467.43 428.57 o 18 2 0 12119.91 12493.97 491.03 o 20 2 0 4382.00 4049.57 330.63 o 1 3 0 78885.65 81788.36 2160.55 o 3 3 0 14716.78 13078.82 386.27 o 5 3 0 312059.41 295674.53 7007.04 o 7 3 0 1579.24 1344.77 99.54 o 9 3 0 89579.93 90558.25 1887.56 o 11 3 0 974.37 868.33 98.17 o 13 3 0 13672.22 12907.04 393.82 o 15 3 0 51843.29 51024.02 1696.60 o 17 3 0 82.08 236.58 148.92 o 19 3 0 14530.88 14013.48 532.05 o 0 4 0 567231.00 467516.75 19828.38 o 2 4 0 10732.93 9464.51 326.04 o 4 4 0 61008.29 63370.73 1706.22 o 6 4 0 31678.14 34152.78 876.43 o 8 4 0 1980.36 2244.87 120.65 o 10 4 0 129460.66 124142.34 2773.02 o 12 4 0 32.74 325.96 113.24 o 14 4 0 51025.12 51472.48 1238.08 o 16 4 0 11.44 57.54 154.29 o 18 4 0 281.31 486.64 169.10 o 20 4 0 13685.28 12638.39 583.57 o 1 5 0 16107.94 17175.54 508.03 o 3 5 0 4351.04 3602.35 157.08 o 5 5 0 61596.17 62387.75 1538.55 o 7 5 0 50.22 205.46 71.97 o 9 5 0 30719.75 30250.38 749.75 o 11 5 0 912.76 794.44 108.67 o 13 5 0 9100.66 9296.23 344.82 o 15 5 0 24250.70 22977.17 682.76 o 17 5 0 400.57 220.88 176.34 o 19 5 0 4534.20 4306.31 320.16 o 0 6 0 22068.77 22655.33 938.30 o 2 6 0 13132.79 12363.56 397.61 o 4 6 0 853.27 734.60 106.25 o 6 6 0 51.47 11.75 151.07 o 8 6 0 196.79 213.40 102.97 o 10 6 0 9659.63 9541.66 307.44 o 12 6 0 404.91 516.73 147.82 o 14 6 0 7576.98 7399.94 294.49 o 16 6 0 22.44 -12.48 184.21 o 18 6 0 264.64 468.81 197.67 o 1 7 0 19953.96 20532.98 619.54 o 3 7 0 53.67 237.96 122.85 o 5 7 0 32548.57 32084.04 847.33 o 7 7 0 732.57 671.76 100.09 o 9 7 0 16554.81 16834.81 532.29 o 11 7 0 4100.64 4026.58 190.32 o 13 7 0 58.54 144.41 180.49 o 15 7 0 15207.96 14235.69 1309.38 o 0 8 0 26254.16 26442.50 950.13 o 2 8 0 498.83 422.64 140.29 o 4 8 0 8303.78 8608.58 296.02 o 6 8 0 9219.94 9440.25 323.84 o 8 8 0 5456.53 5536.94 240.26 o 10 8 0 15398.57 15099.84 763.66 o 12 8 0 24.28 185.35 138.80 o 14 8 0 10264.46 8642.16 667.77 o 1 9 0 505.28 421.95 114.23 o 3 9 0 616.84 1046.27 137.18 o 5 9 0 35.80 238.13 150.36 o 7 9 0 275.74 343.17 114.85 o 9 9 0 2141.23 991.00 520.05 o 11 9 0 1700.56 692.57 235.29 o 0 10 0 262.13 500.53 250.66 o 2 10 0 523.42 610.11 130.29 o 4 10 0 73.06 -129.13 129.13 o 6 10 0 1537.29 1448.27 242.47 o 8 10 0 1297.80 1119.09 272.18 o 1 11 0 4961.83 5272.10 350.43 o -21 1 1 114.27 241.68 194.87 o -19 1 1 7.09 102.51 152.16 o -17 1 1 492.57 236.45 129.49 o -15 1 1 1487.56 1690.88 190.42 o -13 1 1 1131.16 1233.62 145.51 o -11 1 1 3013.48 2906.35 176.22 o -9 1 1 210.61 276.94 75.51 o -7 1 1 5904.78 5553.22 181.64 o -5 1 1 2178.38 2271.80 139.12 o 3 1 1 2311.08 1955.36 115.66 o 5 1 1 51.15 44.10 66.56 o 7 1 1 17.22 -104.85 104.85 o 9 1 1 323.78 388.10 95.06 o 11 1 1 8552.05 8457.76 336.69 o 13 1 1 1194.08 1263.98 124.06 o 15 1 1 1597.33 1435.09 161.67 o 17 1 1 8.05 209.00 129.97 o 19 1 1 1.73 -105.78 171.70 o -20 2 1 927.22 1126.97 232.03 o -18 2 1 1615.39 1726.45 196.16 o -16 2 1 3772.36 3552.73 223.15 o -14 2 1 1064.17 1090.48 139.23 o -12 2 1 12348.18 12328.32 401.67 o -10 2 1 8601.45 8373.30 391.92 o -8 2 1 44.15 -8.55 91.48 o -6 2 1 10064.02 9845.87 410.56 o -4 2 1 335.77 77.26 95.20 o -2 2 1 27862.03 26611.56 1043.78 o 2 2 1 382.77 124.90 53.69 o 4 2 1 16107.54 16408.39 404.54 o 6 2 1 17329.02 18000.97 427.80 o 8 2 1 8427.62 8155.15 243.15 o 10 2 1 3084.73 3359.28 201.13 o 12 2 1 147.13 269.69 84.52 o 14 2 1 700.13 541.57 119.32 o 16 2 1 3599.16 3480.51 223.02 o 18 2 1 319.62 374.93 163.33 o 20 2 1 1666.45 1485.16 488.93 o -21 3 1 3222.48 3262.78 307.38 o -19 3 1 150.44 333.96 175.86 o -17 3 1 1129.18 1334.74 195.10 o -15 3 1 2754.37 2964.60 191.31 o -13 3 1 2093.88 2288.46 153.76 o -11 3 1 2913.64 2917.05 155.74 o -9 3 1 1101.34 1240.72 88.30 o -7 3 1 60067.38 59917.18 1643.74 o -5 3 1 97308.99 96097.88 2560.70 o -3 3 1 18681.81 21238.42 602.18 o -1 3 1 2510.96 2918.07 141.25 o 1 3 1 2625.40 3193.83 116.11 o 3 3 1 141528.30 139363.14 3322.11 o 5 3 1 4531.95 4138.15 154.83 o 7 3 1 2494.10 2747.64 172.77 o 9 3 1 39.35 97.63 82.27 o 11 3 1 24338.12 24486.63 587.24 o 13 3 1 5553.54 4908.43 304.76 o 15 3 1 2493.48 2117.21 187.88 o 17 3 1 259.95 302.16 151.09 o 19 3 1 1358.38 1443.20 176.46 o -20 4 1 1562.54 1708.59 249.75 o -18 4 1 7894.78 7211.04 420.56 o -16 4 1 17191.28 16863.89 545.54 o -14 4 1 995.99 870.60 130.07 o -12 4 1 23929.08 23357.75 777.41 o -10 4 1 6548.73 5941.37 214.63 o -8 4 1 386.76 172.56 120.50 o -6 4 1 19942.89 20126.86 605.99 o -4 4 1 7373.91 6710.25 240.69 o -2 4 1 89527.58 87725.65 2329.86 o 0 4 1 20882.65 19677.11 568.40 o 2 4 1 928.64 641.41 62.15 o 4 4 1 4249.86 4068.38 143.36 o 6 4 1 29926.48 29352.69 703.35 o 8 4 1 27849.29 27153.33 673.95 o 10 4 1 588.14 466.24 88.26 o 12 4 1 222.08 244.39 144.43 o 14 4 1 706.91 639.02 172.95 o 16 4 1 12742.29 12368.82 482.36 o 18 4 1 2944.79 3289.44 291.08 o -19 5 1 190.81 351.30 234.64 o -17 5 1 2645.27 2543.68 207.90 o -15 5 1 6957.87 7342.41 308.51 o -13 5 1 3531.10 3693.39 186.53 o -11 5 1 10775.30 10571.59 330.24 o -9 5 1 16.40 -8.24 90.40 o -7 5 1 81972.14 81929.54 2223.94 o -5 5 1 53192.62 52272.43 1434.83 o -3 5 1 4113.91 3956.50 184.77 o -1 5 1 5635.19 5766.47 217.29 o 1 5 1 6184.91 6071.44 203.23 o 3 5 1 33167.31 31743.14 813.90 o 5 5 1 2586.11 2597.65 135.63 o 7 5 1 393.32 320.19 80.33 o 9 5 1 7877.16 7865.46 264.86 o 11 5 1 46402.76 43570.04 975.11 o 13 5 1 10867.42 10475.68 507.06 o 15 5 1 3056.74 3115.83 213.73 o 17 5 1 241.14 242.99 175.70 o -18 6 1 7521.53 7698.73 445.35 o -16 6 1 14058.77 13592.66 511.97 o -14 6 1 1266.20 1034.97 152.35 o -12 6 1 13643.00 13799.28 407.99 o -10 6 1 15889.06 16107.14 544.78 o -8 6 1 919.12 843.58 130.91 o -6 6 1 908.98 961.21 109.33 o -4 6 1 757.02 806.80 103.83 o -2 6 1 74595.52 75298.84 2031.38 o 0 6 1 48689.32 47013.66 1182.62 o 2 6 1 130.05 145.50 64.75 o 4 6 1 4571.12 4551.76 178.20 o 6 6 1 27303.59 25859.41 640.22 o 8 6 1 28400.06 28592.68 710.76 o 10 6 1 1416.57 1346.85 144.15 o 12 6 1 186.35 318.68 188.39 o 14 6 1 1705.90 1483.34 188.91 o 16 6 1 12264.30 12485.16 972.10 o -17 7 1 3054.48 3073.35 676.55 o -15 7 1 1831.62 2645.02 331.00 o -13 7 1 3199.22 3297.90 198.47 o -11 7 1 12691.88 12546.93 381.21 o -9 7 1 710.44 877.84 109.68 o -7 7 1 60591.55 61475.05 1550.74 o -5 7 1 25261.53 24904.22 743.19 o -3 7 1 435.55 328.21 99.40 o -1 7 1 3889.18 3936.79 179.94 o 1 7 1 7005.62 7044.50 251.28 o 3 7 1 48953.04 48630.35 1227.48 o 5 7 1 5603.24 5670.31 205.77 o 7 7 1 651.16 484.17 73.79 o 9 7 1 2173.82 2084.02 231.14 o 11 7 1 18884.75 18606.76 601.71 o 13 7 1 9376.81 9787.88 475.11 o 15 7 1 1175.91 1089.22 413.81 o -14 8 1 158.22 267.58 290.28 o -12 8 1 13189.47 13941.75 603.48 o -10 8 1 3654.52 4170.26 211.52 o -8 8 1 3931.25 4112.88 291.08 o -6 8 1 10934.36 10425.81 326.22 o -4 8 1 3478.65 3635.28 184.20 o -2 8 1 37357.01 38417.27 1007.33 o 0 8 1 5030.47 4928.23 239.33 o 2 8 1 135.20 241.81 115.02 o 4 8 1 796.77 775.32 123.08 o 6 8 1 23945.30 24499.54 677.05 o 8 8 1 28123.32 29468.39 1135.91 o 10 8 1 218.87 62.44 511.61 o 12 8 1 111.84 -396.78 396.78 o 14 8 1 42.34 76.98 370.51 o -13 9 1 2517.96 2066.08 416.23 o -11 9 1 4763.59 4856.44 297.99 o -9 9 1 1820.47 2236.65 204.50 o -7 9 1 18865.18 20216.12 598.54 o -5 9 1 10939.57 10805.89 347.00 o -3 9 1 5614.81 5950.46 240.68 o -1 9 1 334.93 246.80 118.39 o 1 9 1 6424.66 7044.73 276.19 o 3 9 1 7847.43 8054.93 294.31 o 5 9 1 2449.66 2631.61 157.48 o 7 9 1 17.84 394.09 253.94 o 9 9 1 3577.87 3329.82 421.75 o 11 9 1 11415.24 12524.37 790.82 o -8 10 1 659.59 772.01 245.27 o -6 10 1 263.69 181.76 137.11 o -4 10 1 1570.26 1752.90 181.89 o -2 10 1 14480.89 14976.30 455.04 o 0 10 1 6569.10 7222.91 297.55 o 2 10 1 78.66 166.99 138.51 o 4 10 1 411.61 400.33 126.06 o 6 10 1 6643.26 6848.06 499.15 o 8 10 1 7520.21 7584.96 568.93 o -3 11 1 1388.69 1335.85 208.68 o -1 11 1 2505.01 2723.90 365.44 o 1 11 1 2052.56 1652.68 300.40 o -22 0 2 3067.05 3008.34 557.59 o -20 0 2 38662.15 38953.46 1672.09 o -18 0 2 41517.10 42566.47 1473.42 o -16 0 2 9801.80 9883.03 450.75 o -14 0 2 16713.72 16744.21 658.10 o -12 0 2 1466.50 977.53 148.95 o -10 0 2 197595.03 189116.27 6678.86 o -8 0 2 76061.38 78613.02 2141.28 o -6 0 2 119764.34 116345.68 11138.10 o 4 0 2 464031.56 431623.06 12218.08 o 6 0 2 368251.19 352823.72 9538.49 o 8 0 2 72512.97 81003.38 2868.79 o 10 0 2 5540.42 6215.56 246.63 o 12 0 2 33059.52 38753.28 1034.00 o 14 0 2 124226.77 132484.56 3689.93 o 16 0 2 53609.01 49962.75 2065.53 o 18 0 2 28020.03 29820.64 1907.28 o -21 1 2 125.30 63.20 168.56 o -19 1 2 6.02 158.31 367.71 o -17 1 2 27.14 250.16 142.81 o -15 1 2 19721.88 19539.99 589.45 o -13 1 2 34215.56 34321.45 776.52 o -11 1 2 15135.07 15335.59 376.43 o -9 1 2 77084.52 73226.30 1800.64 o -7 1 2 72505.65 69031.97 2149.18 o -5 1 2 111056.19 111935.88 4689.93 o 3 1 2 135.10 -64.84 64.84 o 5 1 2 62589.93 64977.77 1636.56 o 7 1 2 29611.30 33778.13 708.14 o 9 1 2 170352.92 182322.34 4163.89 o 11 1 2 45073.63 47958.94 990.10 o 13 1 2 30816.54 32811.41 753.49 o 15 1 2 4341.72 5019.15 237.52 o 17 1 2 40.38 8.22 221.01 o 19 1 2 38638.76 38068.07 1362.26 o -22 2 2 343.51 45.12 193.04 o -20 2 2 8320.83 9320.27 417.11 o -18 2 2 16659.69 17542.37 559.39 o -16 2 2 357.41 757.03 165.82 o -14 2 2 40804.37 39380.95 957.29 o -12 2 2 70785.76 69565.32 1758.32 o -10 2 2 63651.67 61403.56 1533.16 o -8 2 2 59198.55 60376.77 2871.12 o -6 2 2 9180.30 10350.34 433.03 o -4 2 2 51541.31 42570.38 1276.20 o 0 2 2 23454.03 23648.79 942.64 o 2 2 2 6420.43 6401.50 246.42 o 4 2 2 201637.41 194637.95 5486.59 o 6 2 2 107944.44 105449.47 2191.42 o 8 2 2 983.68 1465.42 124.61 o 10 2 2 4591.35 4719.81 213.13 o 12 2 2 443.61 526.68 103.73 o 14 2 2 67630.88 70644.25 1516.99 o 16 2 2 24130.60 24908.63 1007.61 o 18 2 2 4888.41 5042.20 385.62 o -21 3 2 382.51 328.73 412.69 o -19 3 2 7.06 -86.51 171.20 o -17 3 2 1464.02 1382.43 155.50 o -15 3 2 22802.46 23331.76 632.83 o -13 3 2 38055.66 36286.50 878.68 o -11 3 2 27980.07 27924.21 756.06 o -9 3 2 21718.24 20299.70 630.05 o -7 3 2 2596.02 2184.56 119.18 o -5 3 2 65420.91 63265.44 1551.34 o -3 3 2 11762.88 12022.42 356.71 o -1 3 2 294158.50 276132.66 8213.89 o 1 3 2 152864.19 149887.72 4066.29 o 3 3 2 3025.93 3067.75 190.79 o 5 3 2 63157.73 61967.05 1399.68 o 7 3 2 50255.24 54034.10 1247.59 o 9 3 2 94700.72 93106.70 2108.80 o 11 3 2 22622.83 22023.36 585.10 o 13 3 2 37512.16 37011.87 923.32 o 15 3 2 3007.46 3192.72 232.59 o 17 3 2 216.90 -24.00 153.01 o 19 3 2 33417.44 31354.30 1391.78 o -20 4 2 21594.66 20725.48 813.66 o -18 4 2 20030.14 19942.12 626.93 o -16 4 2 19437.57 19257.09 541.57 o -14 4 2 7319.22 7370.72 271.66 o -12 4 2 2260.25 2546.04 164.09 o -10 4 2 104056.46 100657.06 2260.04 o -8 4 2 61030.42 59412.16 1876.50 o -6 4 2 65464.23 66586.49 1643.60 o -4 4 2 31309.08 31084.39 799.33 o -2 4 2 37864.22 43166.34 1076.44 o 0 4 2 43410.30 44727.12 1019.77 o 2 4 2 30410.38 32433.40 962.44 o 4 4 2 206775.92 201586.00 5477.81 o 6 4 2 102857.86 102474.80 2282.94 o 8 4 2 33415.26 34615.61 840.98 o 10 4 2 6316.40 6286.21 213.17 o 12 4 2 13468.89 12955.20 392.33 o 14 4 2 48814.69 47490.20 1401.77 o 16 4 2 21823.82 21648.67 777.52 o 18 4 2 12414.07 11488.54 618.39 o -19 5 2 41.05 286.23 152.81 o -17 5 2 2557.77 2375.11 188.76 o -15 5 2 5912.10 5915.09 255.80 o -13 5 2 14832.01 15526.57 448.32 o -11 5 2 18236.13 18487.58 546.70 o -9 5 2 16998.59 16881.52 492.72 o -7 5 2 1151.86 891.93 151.06 o -5 5 2 31067.73 31191.60 814.95 o -3 5 2 22490.10 23578.80 666.17 o -1 5 2 48009.48 49487.82 1229.73 o 1 5 2 17830.63 17473.56 442.26 o 3 5 2 195.28 289.76 119.65 o 5 5 2 7054.94 7105.17 320.21 o 7 5 2 5803.86 6507.42 216.62 o 9 5 2 31538.45 31563.45 783.83 o 11 5 2 8397.16 7975.44 255.98 o 13 5 2 7121.31 7481.16 478.31 o 15 5 2 650.07 301.62 249.21 o 17 5 2 139.77 -155.86 269.42 o -18 6 2 5464.22 5072.35 455.88 o -16 6 2 2433.47 2277.04 267.41 o -14 6 2 6340.05 6316.78 252.38 o -12 6 2 3.24 60.14 95.70 o -10 6 2 13609.28 13796.08 581.91 o -8 6 2 14793.86 15164.06 455.31 o -6 6 2 3995.01 4075.89 227.70 o -4 6 2 3695.58 3459.43 167.60 o -2 6 2 4276.88 4845.60 199.13 o 0 6 2 10750.16 10619.68 327.56 o 2 6 2 302.49 185.20 85.60 o 4 6 2 28134.29 28546.54 903.89 o 6 6 2 3191.09 3212.92 227.40 o 8 6 2 168.02 212.24 191.11 o 10 6 2 3583.55 3498.92 208.80 o 12 6 2 510.14 486.21 139.40 o 14 6 2 8665.40 7649.71 478.83 o 16 6 2 1934.09 1661.36 322.03 o -17 7 2 11490.86 10844.33 559.98 o -15 7 2 6610.06 6073.69 293.39 o -13 7 2 7841.38 7844.99 335.61 o -11 7 2 33404.39 33516.23 916.16 o -9 7 2 455.39 372.56 153.33 o -7 7 2 14864.01 14956.37 457.33 o -5 7 2 13991.72 13467.34 417.99 o -3 7 2 11398.50 11873.68 374.46 o -1 7 2 42316.25 43801.00 1123.07 o 1 7 2 5924.76 5633.15 206.54 o 3 7 2 7511.14 8036.14 263.94 o 5 7 2 8295.99 8482.92 389.71 o 7 7 2 15959.65 15443.09 595.25 o 9 7 2 12954.33 12347.23 528.86 o 11 7 2 541.23 454.72 608.67 o 13 7 2 10408.10 9967.85 747.85 o 15 7 2 83.59 505.97 385.37 o -16 8 2 17734.86 15876.05 1648.43 o -14 8 2 535.05 -109.17 279.13 o -12 8 2 22114.97 21076.87 688.12 o -10 8 2 17064.79 17783.95 805.30 o -8 8 2 16816.45 16617.21 507.66 o -6 8 2 26364.44 25146.12 742.21 o -4 8 2 22.99 34.06 111.11 o -2 8 2 39114.83 40516.43 981.80 o 0 8 2 4788.69 4578.45 198.41 o 2 8 2 7634.50 7620.18 262.13 o 4 8 2 14986.98 14540.34 557.36 o 6 8 2 3216.68 2687.63 284.08 o 8 8 2 9768.43 9988.54 677.51 o 10 8 2 1094.79 2101.41 534.23 o 12 8 2 4674.21 4512.30 938.31 o -13 9 2 1751.49 2411.11 598.94 o -11 9 2 6199.68 5538.76 392.24 o -9 9 2 103.90 65.89 108.18 o -7 9 2 9680.02 9939.98 354.29 o -5 9 2 14.57 -90.09 108.45 o -3 9 2 4831.74 4403.27 255.27 o -1 9 2 3992.30 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