# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' FANG2 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1531.06 _exptl_crystal_F_000 2544.00 _reflns_d_resolution_high 0.7708 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 12.5896 _cell_length_b 19.6214 _cell_length_c 17.6605 _cell_angle_alpha 90.000 _cell_angle_beta 101.772 _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 348563.78 291277.56 17400.63 o 4 0 0 35188.07 33127.14 3234.54 o 6 0 0 52964.27 47716.60 4541.73 o 8 0 0 90847.27 79532.44 2912.80 o 10 0 0 15168.51 11821.31 854.88 o 12 0 0 6.04 -3.49 122.79 o 14 0 0 1857.40 1872.02 330.82 o 3 1 0 14304.42 13288.40 793.74 o 5 1 0 23782.00 17385.39 566.25 o 7 1 0 69753.59 62538.68 2821.84 o 9 1 0 14828.31 13316.28 227.21 o 11 1 0 10622.15 9467.71 332.33 o 13 1 0 16802.39 17040.37 543.50 o 15 1 0 10252.99 12024.91 574.40 o 2 2 0 1318.92 1805.72 112.49 o 4 2 0 1378.73 1371.33 98.38 o 6 2 0 4871.98 4094.01 147.96 o 8 2 0 4230.67 3805.35 100.85 o 10 2 0 256.33 394.74 74.03 o 12 2 0 131.94 96.10 37.69 o 14 2 0 275.47 420.42 144.72 o 1 3 0 16598.35 17736.44 165.01 o 3 3 0 8394.89 9038.20 254.11 o 5 3 0 69605.43 64667.32 4489.18 o 7 3 0 65430.10 60562.78 2502.37 o 9 3 0 1822.79 1670.33 114.58 o 11 3 0 3980.59 3662.25 167.81 o 13 3 0 13364.02 13519.84 574.57 o 15 3 0 9258.04 10531.09 539.46 o 0 4 0 392728.00 451775.78 17831.19 o 2 4 0 210757.67 235253.75 6377.28 o 4 4 0 65129.58 66132.61 2843.85 o 6 4 0 57739.08 52122.85 3675.70 o 8 4 0 117972.84 111133.05 4393.16 o 10 4 0 10643.59 10562.36 332.81 o 12 4 0 805.70 749.45 90.64 o 14 4 0 141.61 -130.73 153.50 o 1 5 0 271.80 417.62 66.86 o 3 5 0 4284.37 4797.59 122.34 o 5 5 0 41234.89 43253.94 1830.65 o 7 5 0 80886.84 81827.10 5097.16 o 9 5 0 33385.03 32255.90 1555.17 o 11 5 0 15958.96 14677.22 558.62 o 13 5 0 10825.09 11635.95 715.06 o 15 5 0 4929.15 4807.61 402.25 o 0 6 0 23470.75 26058.82 480.11 o 2 6 0 10936.85 12777.23 270.11 o 4 6 0 45717.41 48874.84 1737.97 o 6 6 0 20749.47 22037.00 1297.56 o 8 6 0 1861.09 2066.98 159.74 o 10 6 0 308.00 171.25 82.69 o 12 6 0 561.01 612.20 109.09 o 14 6 0 127.24 423.02 181.52 o 1 7 0 16866.13 17553.37 249.61 o 3 7 0 11127.45 11698.96 437.48 o 5 7 0 40717.36 41044.05 1610.52 o 7 7 0 62476.56 62850.11 4232.98 o 9 7 0 4203.75 4279.38 319.37 o 11 7 0 70.50 311.93 47.71 o 13 7 0 1857.55 1668.64 445.65 o 15 7 0 2394.97 2430.97 387.60 o 0 8 0 181931.42 188181.47 5364.45 o 2 8 0 138634.13 153112.19 2893.08 o 4 8 0 70766.43 76320.32 3290.72 o 6 8 0 83965.12 88354.52 4420.73 o 8 8 0 58055.16 61712.20 4183.62 o 10 8 0 5790.74 6571.24 472.92 o 12 8 0 663.72 583.63 79.97 o 14 8 0 15.09 -30.30 132.69 o 1 9 0 358.01 639.92 68.07 o 3 9 0 7510.41 7862.46 171.34 o 5 9 0 49124.68 51870.03 1800.60 o 7 9 0 56744.28 57127.96 3065.39 o 9 9 0 23944.61 24340.02 1897.53 o 11 9 0 22795.79 24770.52 1768.30 o 13 9 0 23242.90 23066.41 1226.28 o 0 10 0 89775.67 108266.93 2774.05 o 2 10 0 20562.14 21111.49 389.26 o 4 10 0 10742.00 10771.17 278.65 o 6 10 0 4683.93 5091.95 192.85 o 8 10 0 2777.79 3234.01 150.03 o 10 10 0 2876.73 3081.21 413.25 o 12 10 0 842.16 1075.32 131.98 o 14 10 0 543.52 604.62 236.11 o 1 11 0 2319.71 2249.58 112.36 o 3 11 0 6581.85 7721.13 202.83 o 5 11 0 10524.72 10645.16 312.74 o 7 11 0 4724.11 5136.32 208.47 o 9 11 0 598.69 704.26 151.04 o 11 11 0 789.60 817.09 127.40 o 13 11 0 5502.35 5502.74 243.65 o 0 12 0 257059.50 282477.22 11414.55 o 2 12 0 109891.91 118903.76 2470.91 o 4 12 0 15105.44 15415.23 426.89 o 6 12 0 21020.44 22825.94 769.78 o 8 12 0 20002.38 21478.11 1084.24 o 10 12 0 10037.68 11303.94 827.39 o 12 12 0 100.09 215.91 137.30 o 14 12 0 132.53 93.92 194.31 o 1 13 0 187.45 360.45 132.32 o 3 13 0 16667.36 18430.21 451.27 o 5 13 0 29050.26 32113.46 801.37 o 7 13 0 28965.37 30455.37 912.08 o 9 13 0 13747.67 14885.23 1003.68 o 11 13 0 16258.63 18066.89 1148.66 o 13 13 0 13054.21 12898.98 1277.88 o 0 14 0 10581.64 11811.55 476.73 o 2 14 0 31705.21 34236.90 759.81 o 4 14 0 53228.96 55751.76 1350.57 o 6 14 0 3937.71 3953.91 197.90 o 8 14 0 4496.40 4756.14 332.94 o 10 14 0 402.51 432.97 131.40 o 12 14 0 343.51 266.26 123.15 o 1 15 0 2169.43 2575.01 182.51 o 3 15 0 1140.10 1417.62 161.20 o 5 15 0 4963.91 5464.79 276.16 o 7 15 0 74.29 85.83 95.25 o 9 15 0 999.03 930.09 261.50 o 11 15 0 587.53 491.22 253.96 o 0 16 0 102587.65 110783.98 3823.03 o 2 16 0 45238.64 50962.91 1267.60 o 4 16 0 4005.12 4129.27 286.94 o 6 16 0 9277.69 10365.56 349.10 o 8 16 0 27170.06 28325.98 1562.71 o 10 16 0 3581.01 3808.26 248.67 o 12 16 0 39.21 31.40 119.60 o 1 17 0 1028.06 1069.64 189.00 o 3 17 0 5349.86 5665.19 298.49 o 5 17 0 6866.74 7437.50 389.03 o 7 17 0 31525.40 33432.52 1004.81 o 9 17 0 21079.65 23159.36 1397.33 o 11 17 0 11246.45 12178.15 936.87 o 0 18 0 46986.01 48780.20 1634.33 o 2 18 0 23438.28 25537.60 678.74 o 4 18 0 28668.79 31331.03 1082.43 o 6 18 0 14386.76 15387.97 502.95 o 8 18 0 1025.57 866.17 176.93 o 10 18 0 197.64 224.25 137.35 o 1 19 0 5876.70 6755.91 331.70 o 3 19 0 8857.56 9368.64 476.18 o 5 19 0 1297.12 1302.51 199.27 o 7 19 0 1887.55 2115.08 207.94 o 9 19 0 1077.41 999.84 179.60 o 0 20 0 23090.95 23806.50 1187.50 o 2 20 0 11398.36 12818.92 502.08 o 4 20 0 8478.96 9365.75 434.66 o 6 20 0 11843.56 12791.93 500.27 o 8 20 0 6391.56 7423.03 402.41 o 1 21 0 333.04 468.21 245.44 o 3 21 0 7011.73 7236.83 428.95 o 5 21 0 9567.59 9985.08 449.15 o 7 21 0 6859.61 7915.12 389.67 o 9 21 0 9116.90 8584.59 831.98 o 0 22 0 17724.63 19628.17 1989.53 o 2 22 0 19368.42 20877.78 870.47 o 4 22 0 18365.90 18820.57 723.17 o 6 22 0 7698.79 7851.28 433.60 o 8 22 0 730.30 400.86 260.88 o 1 23 0 2819.86 3153.30 313.73 o 3 23 0 3888.08 4108.35 381.80 o 5 23 0 51.18 213.77 156.93 o 0 24 0 7508.37 9842.10 1162.63 o 2 24 0 5400.60 5648.27 482.35 o 4 24 0 950.24 940.41 215.89 o 1 25 0 945.91 985.78 250.57 o -15 1 1 3839.15 4420.78 327.90 o -13 1 1 15307.63 15058.81 465.89 o -11 1 1 16151.53 13110.41 661.01 o -9 1 1 29758.59 25326.32 387.36 o -7 1 1 39108.81 30924.57 1392.84 o -5 1 1 502.80 578.01 78.07 o -3 1 1 3755.72 3346.60 183.96 o 3 1 1 162.95 343.54 38.47 o 5 1 1 116443.71 96654.07 2908.88 o 7 1 1 25984.10 20014.77 488.99 o 9 1 1 669.73 766.66 56.69 o 11 1 1 10519.43 10063.86 370.69 o 13 1 1 20825.68 20569.97 660.79 o 15 1 1 3107.96 3133.51 913.94 o -16 2 1 311.45 516.26 177.62 o -14 2 1 2313.89 2666.68 217.25 o -12 2 1 270.33 323.78 108.58 o -10 2 1 27252.75 24389.38 590.93 o -8 2 1 65412.81 52313.32 1270.08 o -6 2 1 45476.03 38664.30 1342.72 o -4 2 1 37002.30 34892.28 1161.61 o -2 2 1 295736.72 331167.53 6316.50 o 2 2 1 372931.13 362928.94 12045.64 o 4 2 1 118530.34 105952.68 10308.30 o 6 2 1 159313.03 125416.65 7208.79 o 8 2 1 47490.43 43492.15 1211.67 o 10 2 1 3033.16 2962.39 251.32 o 12 2 1 10.59 -61.48 127.98 o 14 2 1 1202.93 1623.32 205.51 o -15 3 1 11887.73 13086.92 523.68 o -13 3 1 13616.10 14373.67 560.82 o -11 3 1 11410.02 11003.94 440.17 o -9 3 1 52735.90 42803.21 1396.25 o -7 3 1 104014.34 95115.18 2382.77 o -5 3 1 42077.99 41522.40 1092.71 o -3 3 1 203.00 370.21 47.90 o -1 3 1 1981.55 2358.13 40.28 o 1 3 1 1314.92 1634.77 83.80 o 3 3 1 10577.60 9955.54 317.23 o 5 3 1 78859.17 73495.05 5742.39 o 7 3 1 26993.62 23366.69 928.80 o 9 3 1 20114.63 18311.52 286.72 o 11 3 1 28047.11 26964.56 1619.25 o 13 3 1 18101.96 18666.47 1063.39 o 15 3 1 5592.73 6575.35 693.85 o -14 4 1 0.52 152.73 129.81 o -12 4 1 433.18 420.75 70.12 o -10 4 1 68.75 -3.52 61.92 o -8 4 1 1097.49 1168.33 93.02 o -6 4 1 1040.99 1055.78 59.56 o -4 4 1 11924.50 12531.33 414.34 o -2 4 1 6331.41 7728.28 119.35 o 0 4 1 42564.21 47617.77 532.88 o 2 4 1 29783.10 31425.72 729.13 o 4 4 1 2064.17 2524.07 109.75 o 6 4 1 23.33 73.71 62.37 o 8 4 1 4182.87 4537.04 215.82 o 10 4 1 2133.39 2124.64 77.31 o 12 4 1 4.15 -16.19 184.20 o 14 4 1 327.75 642.32 201.30 o -15 5 1 5169.62 6224.36 426.08 o -13 5 1 4214.66 4293.06 295.15 o -11 5 1 4330.58 3549.47 216.72 o -9 5 1 24813.10 25093.86 913.09 o -7 5 1 35014.01 32701.32 1862.53 o -5 5 1 21786.79 22030.07 896.93 o -3 5 1 24.65 184.53 43.14 o -1 5 1 2338.72 2949.69 147.62 o 1 5 1 17117.54 18073.01 256.13 o 3 5 1 80.33 160.53 53.69 o 5 5 1 39977.19 39774.70 2042.11 o 7 5 1 13269.90 13088.76 1088.98 o 9 5 1 4843.61 5005.16 434.34 o 11 5 1 8478.80 7698.79 284.40 o 13 5 1 12247.52 12924.72 802.56 o 15 5 1 2726.50 2933.31 521.90 o -14 6 1 2373.54 2316.66 233.74 o -12 6 1 0.75 192.10 64.16 o -10 6 1 20462.44 20509.81 1106.48 o -8 6 1 50804.54 51028.51 2789.53 o -6 6 1 29403.97 30883.19 1747.49 o -4 6 1 69448.28 77306.01 3091.52 o -2 6 1 587950.88 667100.94 24090.33 o 0 6 1 387447.13 440574.25 12852.66 o 2 6 1 6186.08 6572.92 134.89 o 4 6 1 63957.90 66537.55 3549.17 o 6 6 1 188755.64 187871.02 12155.12 o 8 6 1 70958.20 69786.57 6380.43 o 10 6 1 6069.32 6444.58 437.93 o 12 6 1 284.38 227.35 77.50 o 14 6 1 10.03 -178.51 178.51 o -15 7 1 10588.47 11733.69 1248.15 o -13 7 1 8900.83 8430.88 379.15 o -11 7 1 7621.79 7997.83 472.27 o -9 7 1 37901.17 37697.99 2357.89 o -7 7 1 86037.69 88953.80 5239.31 o -5 7 1 46396.27 49529.38 2311.65 o -3 7 1 32502.50 36074.00 741.24 o -1 7 1 8936.92 9504.52 162.03 o 1 7 1 394.97 677.78 61.02 o 3 7 1 7537.22 8529.44 292.55 o 5 7 1 47871.10 46885.22 3226.56 o 7 7 1 48908.13 50052.56 3565.77 o 9 7 1 24397.28 26808.33 1836.95 o 11 7 1 19339.63 18149.86 979.50 o 13 7 1 10879.77 12605.53 724.64 o 15 7 1 4874.90 5348.21 453.97 o -14 8 1 7.68 127.44 169.57 o -12 8 1 1.06 63.99 67.70 o -10 8 1 10.33 -83.48 83.48 o -8 8 1 4267.77 4485.57 186.53 o -6 8 1 15249.11 14427.83 804.45 o -4 8 1 4017.08 4083.05 117.73 o -2 8 1 3631.43 4086.22 145.80 o 0 8 1 18586.07 20407.82 320.96 o 2 8 1 62002.94 69337.82 1064.42 o 4 8 1 25758.65 26674.46 951.68 o 6 8 1 1875.40 1885.21 145.66 o 8 8 1 376.38 433.51 85.85 o 10 8 1 607.66 586.58 110.80 o 12 8 1 240.92 160.67 78.32 o 14 8 1 14.57 -45.30 142.58 o -15 9 1 4333.33 5117.42 382.03 o -13 9 1 267.21 220.27 71.45 o -11 9 1 570.13 385.20 115.33 o -9 9 1 4852.11 5242.15 409.21 o -7 9 1 37051.61 38405.19 1894.62 o -5 9 1 15516.73 16988.00 592.75 o -3 9 1 3169.29 3097.42 132.17 o -1 9 1 2661.77 3055.51 104.33 o 1 9 1 21917.43 24945.85 405.14 o 3 9 1 4175.08 5045.22 237.81 o 5 9 1 21168.42 22654.44 1309.74 o 7 9 1 2987.85 3610.15 203.10 o 9 9 1 105.12 202.54 81.66 o 11 9 1 2550.95 2540.44 189.80 o 13 9 1 3491.39 3523.60 350.61 o -14 10 1 824.81 863.74 274.65 o -12 10 1 75.23 137.33 102.47 o -10 10 1 13715.48 13586.36 1232.56 o -8 10 1 46964.19 50575.41 2655.31 o -6 10 1 9695.22 10368.88 516.81 o -4 10 1 9795.24 9578.18 415.94 o -2 10 1 221683.66 243324.38 5848.95 o 0 10 1 331625.25 369196.44 10529.98 o 2 10 1 40064.88 41786.61 666.52 o 4 10 1 19784.04 18965.59 487.73 o 6 10 1 80451.72 83046.48 3518.76 o 8 10 1 48114.58 48855.15 2921.45 o 10 10 1 434.66 377.14 107.69 o 12 10 1 61.55 36.44 116.66 o 14 10 1 631.02 912.20 225.76 o -13 11 1 16751.46 17175.66 968.16 o -11 11 1 26883.17 28564.12 2352.50 o -9 11 1 34782.59 38167.95 2422.87 o -7 11 1 38782.95 40083.42 1631.36 o -5 11 1 12824.72 13449.89 376.96 o -3 11 1 13827.13 14842.54 294.08 o -1 11 1 28342.41 31998.80 666.31 o 1 11 1 20.93 13.28 75.80 o 3 11 1 6144.54 6761.98 237.75 o 5 11 1 33832.29 35160.82 1182.76 o 7 11 1 40858.49 43877.36 1995.32 o 9 11 1 16612.60 18147.52 1209.68 o 11 11 1 15385.63 16559.73 1583.44 o 13 11 1 16893.12 17454.73 1854.45 o -14 12 1 35.90 135.04 181.12 o -12 12 1 18.86 21.31 100.02 o -10 12 1 46.74 145.11 98.52 o -8 12 1 3375.52 3440.57 176.42 o -6 12 1 37431.17 39747.44 1140.84 o -4 12 1 16187.37 18178.15 481.45 o -2 12 1 22604.85 25598.26 566.14 o 0 12 1 36209.34 38986.28 701.66 o 2 12 1 45142.55 50446.34 904.20 o 4 12 1 45300.97 49164.32 1246.47 o 6 12 1 18293.22 19993.21 995.20 o 8 12 1 93.78 86.88 115.93 o 10 12 1 1717.07 1633.97 150.39 o 12 12 1 321.98 557.69 172.19 o -13 13 1 546.94 455.67 132.37 o -11 13 1 9.20 111.92 150.74 o -9 13 1 1143.40 1099.98 143.25 o -7 13 1 17884.89 20128.96 686.13 o -5 13 1 3068.14 3344.62 164.98 o -3 13 1 31053.48 32956.71 691.90 o -1 13 1 3302.83 2922.56 164.72 o 1 13 1 38617.19 40036.92 747.95 o 3 13 1 2560.78 2885.37 161.92 o 5 13 1 18140.67 18740.76 509.19 o 7 13 1 2071.28 2263.41 180.95 o 9 13 1 5073.38 5256.78 338.21 o 11 13 1 162.12 49.48 101.57 o 13 13 1 3124.26 2757.66 466.19 o -12 14 1 3.26 194.85 157.04 o -10 14 1 9670.86 11702.73 741.85 o -8 14 1 15778.99 16437.64 1008.84 o -6 14 1 3828.46 4128.53 240.37 o -4 14 1 21280.45 22583.21 515.03 o -2 14 1 83589.76 91243.41 1845.34 o 0 14 1 132673.67 144966.94 3813.14 o 2 14 1 78392.52 83527.09 1705.22 o 4 14 1 33688.61 35799.70 840.56 o 6 14 1 36750.66 38613.05 1862.98 o 8 14 1 12695.10 13633.06 832.64 o 10 14 1 176.90 235.42 115.20 o 12 14 1 108.05 52.76 199.20 o -13 15 1 8104.95 8706.21 795.98 o -11 15 1 16832.05 17527.42 1084.49 o -9 15 1 32414.97 34074.14 1804.29 o -7 15 1 21817.02 22672.53 555.95 o -5 15 1 23599.09 25422.48 618.31 o -3 15 1 12142.28 13130.44 493.78 o -1 15 1 4015.70 4690.23 251.69 o 1 15 1 4.30 157.17 102.75 o 3 15 1 11269.55 12680.28 411.84 o 5 15 1 28226.46 30023.72 923.86 o 7 15 1 9829.41 10218.44 405.09 o 9 15 1 20770.09 22044.52 1608.61 o 11 15 1 15910.43 17351.43 1237.05 o -12 16 1 293.59 408.63 184.07 o -10 16 1 157.26 242.08 128.06 o -8 16 1 1687.95 1493.02 173.30 o -6 16 1 18764.34 20153.89 779.70 o -4 16 1 24837.98 27448.92 706.69 o -2 16 1 30534.38 32531.31 749.01 o 0 16 1 10377.53 11954.70 369.37 o 2 16 1 28549.06 30295.46 708.53 o 4 16 1 32837.84 34721.03 829.06 o 6 16 1 8230.96 8437.66 389.63 o 8 16 1 1628.96 1745.06 182.26 o 10 16 1 6930.91 7126.88 447.35 o 12 16 1 403.65 556.01 168.13 o -11 17 1 1764.04 1805.30 237.14 o -9 17 1 540.90 520.72 152.90 o -7 17 1 3254.11 3454.27 252.06 o -5 17 1 1140.36 1346.23 147.72 o -3 17 1 8128.34 7817.71 399.04 o -1 17 1 215.03 339.82 115.46 o 1 17 1 18503.02 18468.55 511.22 o 3 17 1 865.36 906.14 180.29 o 5 17 1 12761.17 12907.67 449.08 o 7 17 1 0.60 245.52 120.01 o 9 17 1 2934.93 2829.60 233.47 o 11 17 1 70.68 -63.68 136.02 o -10 18 1 3329.73 2997.27 336.19 o -8 18 1 6505.03 6952.90 453.75 o -6 18 1 6806.82 6972.42 386.68 o -4 18 1 19344.81 21069.19 717.36 o -2 18 1 37711.62 40596.91 1248.90 o 0 18 1 16900.82 18908.75 652.66 o 2 18 1 7095.98 7669.62 369.76 o 4 18 1 9678.64 10159.78 408.88 o 6 18 1 22321.50 24899.48 865.98 o 8 18 1 13704.83 14230.63 635.48 o 10 18 1 1367.60 1189.52 185.27 o -9 19 1 10637.33 11283.45 1089.67 o -7 19 1 18457.07 20352.64 684.18 o -5 19 1 16220.38 18094.82 604.28 o -3 19 1 3131.53 3053.05 235.86 o -1 19 1 779.68 649.32 218.32 o 1 19 1 717.74 780.70 179.94 o 3 19 1 2378.99 2525.94 232.97 o 5 19 1 6811.02 7651.63 385.16 o 7 19 1 10644.04 11162.60 431.45 o 9 19 1 11472.90 12598.86 803.01 o -8 20 1 1853.07 2255.84 259.42 o -6 20 1 13170.05 13853.13 559.45 o -4 20 1 20289.69 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