# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' cp534 P63cm 2000-05-29 11:40:24' _shelx_refln_list_code 4 _shelx_F_calc_maximum 457.80 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.5531 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x-y, x, z+1/2' '-y, x-y, z' '-x, -y, z+1/2' '-x+y, -x, z' 'y, -x+y, z+1/2' 'y, x, z' '-x+y, y, z+1/2' '-x, -x+y, z' '-y, -x, z+1/2' 'x-y, -y, z' 'x, x-y, z+1/2' _cell_length_a 6.0380 _cell_length_b 6.0380 _cell_length_c 11.3610 _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 0 0 -20 6256.51 5060.74 279.49 o 0 1 -20 954.50 944.88 113.09 o -1 2 -20 14661.49 12708.30 320.36 o 0 2 -20 740.34 728.07 82.71 o -1 2 -19 1586.22 1426.77 133.50 o -1 3 -19 6.14 97.92 56.40 o -2 4 -19 1325.44 1169.59 145.63 o 0 0 -18 22236.47 18671.71 452.75 o 0 1 -18 3254.51 3104.24 108.68 o -1 2 -18 6567.59 6479.58 233.53 o 0 2 -18 2937.15 2670.21 110.77 o -1 3 -18 2843.88 2615.12 89.84 o 0 3 -18 18665.11 17377.78 543.16 o -2 4 -18 5676.51 5313.50 169.02 o -1 4 -18 2683.17 2385.13 122.13 o 0 4 -18 2618.08 2348.30 139.84 o -2 5 -18 2219.97 2248.26 97.44 o -1 2 -17 1446.97 1377.92 98.87 o -1 3 -17 11.73 -58.68 60.64 o -2 4 -17 1209.75 1284.03 147.93 o -1 4 -17 9.40 -42.88 76.82 o -2 5 -17 8.99 70.07 75.26 o -1 5 -17 1031.55 993.58 96.51 o -3 6 -17 0.24 -83.88 134.91 o -2 6 -17 26.02 -177.81 177.81 o 0 0 -16 5754.22 5307.70 248.37 o 0 1 -16 6260.24 5766.86 188.28 o -1 2 -16 11715.78 10824.18 389.97 o 0 2 -16 6374.67 5873.58 166.23 o -1 3 -16 5779.27 5277.19 154.48 o 0 3 -16 4763.66 4751.78 142.57 o -2 4 -16 9931.48 9527.08 238.42 o -1 4 -16 4793.12 4563.77 154.51 o 0 4 -16 4384.08 4488.74 174.65 o -2 5 -16 4970.70 5146.56 211.60 o -1 5 -16 8534.02 8374.35 378.98 o 0 5 -16 4631.54 4366.65 405.90 o -3 6 -16 3361.65 3639.02 387.69 o -2 6 -16 3816.54 3229.63 172.61 o -1 6 -16 3884.64 3673.55 200.50 o -1 2 -15 664.23 644.15 87.28 o -1 3 -15 1.90 80.69 58.38 o -2 4 -15 593.66 573.42 131.31 o -1 4 -15 4.26 -28.13 101.90 o -2 5 -15 0.94 13.90 147.84 o -1 5 -15 537.40 609.17 156.99 o -3 6 -15 0.03 102.84 265.51 o -2 6 -15 7.71 130.18 192.90 o -1 6 -15 2.73 -64.91 148.99 o -3 7 -15 5.02 -190.72 190.72 o -2 7 -15 458.11 515.20 144.23 o 0 0 -14 12276.17 11030.05 301.10 o 0 1 -14 12826.17 12200.80 378.20 o -1 2 -14 4849.58 4864.09 199.22 o 0 2 -14 13058.33 13305.62 356.68 o -1 3 -14 11721.40 11881.07 404.41 o 0 3 -14 10010.02 9917.78 384.21 o -2 4 -14 3980.19 3622.78 443.72 o -1 4 -14 9502.10 9523.89 509.05 o 0 4 -14 8574.41 8539.76 1041.67 o -2 5 -14 9861.68 10012.76 667.81 o -1 5 -14 3363.27 3598.79 204.47 o 0 5 -14 9072.56 9881.63 874.83 o -3 6 -14 7043.75 7283.85 611.45 o -2 6 -14 7435.89 8010.01 441.05 o -1 6 -14 7571.36 8073.95 651.03 o 0 6 -14 6026.45 6499.63 462.86 o -3 7 -14 5650.81 6124.25 374.82 o -2 7 -14 2368.34 2765.68 220.37 o -1 7 -14 5332.73 6035.13 462.36 o -1 2 -13 3071.13 3069.67 132.41 o -1 3 -13 13.88 -13.00 92.88 o -2 4 -13 2308.00 2997.16 327.59 o -1 4 -13 9.04 8.26 110.26 o -2 5 -13 12.40 44.47 82.80 o -1 5 -13 1804.91 2053.24 105.82 o -3 6 -13 0.18 64.77 104.49 o -2 6 -13 25.42 77.46 75.71 o -1 6 -13 31.27 96.24 108.81 o -3 7 -13 4.02 62.15 71.51 o -2 7 -13 1200.96 1460.94 147.68 o -1 7 -13 14.02 -4.00 75.35 o -4 8 -13 995.22 1108.06 165.59 o -3 8 -13 7.62 -57.30 81.66 o -2 8 -13 25.58 -14.39 81.92 o 0 0 -12 9974.78 9355.39 262.00 o 0 1 -12 16316.76 16300.83 530.15 o -1 2 -12 5220.00 4919.58 262.00 o 0 2 -12 15476.52 15625.34 752.91 o -1 3 -12 14256.82 14251.03 1150.03 o 0 3 -12 7471.96 8400.67 716.42 o -2 4 -12 4113.08 4085.20 547.14 o -1 4 -12 12164.17 13466.78 845.04 o 0 4 -12 11266.87 12571.39 988.28 o -2 5 -12 11104.41 11787.14 624.38 o -1 5 -12 3349.50 3656.51 250.01 o 0 5 -12 9870.72 10448.51 904.72 o -3 6 -12 4748.01 5193.23 508.69 o -2 6 -12 9017.62 9402.65 386.85 o -1 6 -12 8658.77 9242.04 614.79 o 0 6 -12 3928.23 4058.57 264.78 o -3 7 -12 7365.69 7698.85 359.26 o -2 7 -12 2327.06 2301.55 114.95 o -1 7 -12 6685.54 7378.70 479.20 o 0 7 -12 5905.96 6061.85 412.30 o -4 8 -12 2005.77 2007.36 265.91 o -3 8 -12 6338.37 6632.98 223.71 o -2 8 -12 6001.98 6472.55 282.72 o -1 8 -12 1719.71 1945.36 143.52 o -1 2 -11 3366.45 3281.95 338.97 o -1 3 -11 26.40 -43.95 86.83 o -2 4 -11 2411.35 2502.43 206.39 o -1 4 -11 19.10 -38.23 78.05 o -2 5 -11 16.86 84.55 53.00 o -1 5 -11 1839.28 1989.28 187.01 o -3 6 -11 0.40 -34.48 99.92 o -2 6 -11 44.82 69.66 55.20 o -1 6 -11 43.43 135.11 55.61 o -3 7 -11 7.96 14.47 56.46 o -2 7 -11 1187.21 1364.89 72.77 o -1 7 -11 26.80 42.88 59.77 o -4 8 -11 1002.69 879.73 107.27 o -3 8 -11 7.34 -37.79 61.10 o -2 8 -11 25.86 67.75 61.32 o -1 8 -11 845.42 948.44 79.68 o -4 9 -11 41.04 64.85 67.11 o -3 9 -11 1.56 -8.49 113.15 o 0 0 -10 4594.40 4519.15 184.25 o 0 1 -10 26352.80 26907.95 614.71 o -1 2 -10 10674.97 10507.44 1613.48 o 0 2 -10 22244.10 22796.35 2018.79 o -1 3 -10 21119.95 23219.93 1187.18 o 0 3 -10 3531.68 3496.32 275.89 o -2 4 -10 8322.06 8754.07 645.09 o -1 4 -10 19119.73 20706.10 915.40 o 0 4 -10 18225.79 19203.10 1465.15 o -2 5 -10 14550.37 15499.01 758.47 o -1 5 -10 6655.93 6968.19 398.88 o 0 5 -10 12351.00 13083.84 937.52 o -3 6 -10 2317.74 2260.82 200.46 o -2 6 -10 13004.27 13548.02 611.07 o -1 6 -10 11539.85 12303.68 767.50 o 0 6 -10 1930.27 1976.38 92.56 o -3 7 -10 11637.23 11887.01 475.33 o -2 7 -10 4667.54 4644.04 173.27 o -1 7 -10 10080.34 10733.06 758.57 o 0 7 -10 9418.00 9575.93 843.69 o -4 8 -10 3856.69 4112.12 271.44 o -3 8 -10 7547.23 7548.83 251.65 o -2 8 -10 7345.29 7578.32 329.40 o -1 8 -10 3351.62 3478.06 152.01 o 0 8 -10 5735.44 6170.11 496.84 o -4 9 -10 6791.68 7198.02 225.03 o -3 9 -10 1192.20 1326.56 116.57 o -2 9 -10 6427.73 7043.68 455.97 o -1 2 -9 1287.55 1439.58 135.85 o -1 3 -9 2.83 5.40 53.86 o -2 4 -9 1051.16 1249.22 207.40 o -1 4 -9 8.45 42.33 38.27 o -2 5 -9 0.76 23.10 41.25 o -1 5 -9 867.64 980.87 63.84 o -3 6 -9 0.02 83.87 63.05 o -2 6 -9 11.10 5.41 47.16 o -1 6 -9 1.92 41.51 63.30 o -3 7 -9 8.16 -2.27 51.05 o -2 7 -9 645.72 759.62 119.28 o -1 7 -9 20.67 -43.75 50.86 o -4 8 -9 572.67 766.57 150.72 o -3 8 -9 1.03 54.12 53.66 o -2 8 -9 2.01 71.15 55.31 o -1 8 -9 518.57 431.90 68.22 o -4 9 -9 5.27 -57.56 59.70 o -3 9 -9 0.07 -62.38 62.38 o -2 9 -9 18.67 32.57 72.37 o 0 0 -8 46980.12 44689.27 469.38 o 0 1 -8 22575.99 22658.39 2267.17 o -1 2 -8 13231.23 14530.01 1023.50 o 0 2 -8 18009.96 19771.41 1285.13 o -1 3 -8 17428.69 18924.40 814.92 o 0 3 -8 33289.85 35518.65 2555.23 o -2 4 -8 10027.85 10698.60 489.33 o -1 4 -8 16205.64 17643.91 818.18 o 0 4 -8 15607.35 16763.46 1184.76 o -2 5 -8 11450.75 12008.30 518.16 o -1 5 -8 7903.91 8502.71 585.66 o 0 5 -8 9560.95 9853.21 790.76 o -3 6 -8 19961.41 20616.81 1140.83 o -2 6 -8 10570.54 10605.89 430.85 o -1 6 -8 9110.87 9705.08 551.40 o 0 6 -8 16274.25 16655.47 1166.31 o -3 7 -8 9722.89 10144.61 364.46 o -2 7 -8 5408.99 5673.12 247.07 o -1 7 -8 8242.24 8585.07 562.84 o 0 7 -8 7831.77 8072.03 618.88 o -4 8 -8 4393.77 4302.67 142.39 o -3 8 -8 5702.37 5899.25 243.38 o -2 8 -8 5581.31 5696.49 168.73 o -1 8 -8 3756.58 4108.80 221.81 o 0 8 -8 4264.15 4657.21 327.91 o -4 9 -8 5256.68 5533.55 274.14 o -3 9 -8 9826.10 9575.38 290.04 o -2 9 -8 5044.95 5229.99 230.02 o -1 9 -8 4025.36 4401.74 288.11 o -5 10 -8 2882.44 2910.38 208.96 o -1 2 -7 8047.68 8954.50 593.20 o -1 3 -7 45.96 140.49 40.69 o -2 4 -7 4716.18 5152.55 318.59 o -1 4 -7 26.30 72.05 32.20 o -2 5 -7 25.57 40.23 34.30 o -1 5 -7 3131.39 3335.54 224.31 o -3 6 -7 0.41 -26.58 50.37 o -2 6 -7 51.06 67.97 38.71 o -1 6 -7 54.75 34.76 41.37 o -3 7 -7 8.04 -32.49 47.32 o -2 7 -7 1722.35 1746.34 73.44 o -1 7 -7 26.25 -21.37 48.07 o -4 8 -7 1356.45 1404.86 95.35 o -3 8 -7 10.46 6.52 51.18 o -2 8 -7 35.16 95.29 61.92 o -1 8 -7 1105.43 1232.67 116.62 o -4 9 -7 44.52 85.08 54.47 o -3 9 -7 1.32 -55.48 55.48 o -2 9 -7 30.90 12.59 58.75 o -1 9 -7 42.57 88.97 81.13 o -5 10 -7 775.87 737.54 98.46 o -4 10 -7 9.89 -0.96 60.71 o -3 10 -7 2.42 66.90 158.96 o 0 0 -6 6150.02 6438.21 181.10 o 0 1 -6 25693.94 28848.85 1960.91 o -1 2 -6 66950.62 72898.03 5297.84 o 0 2 -6 21816.87 23424.41 1679.42 o -1 3 -6 19311.32 20534.76 792.04 o 0 3 -6 6537.53 6608.32 568.71 o -2 4 -6 45487.41 47809.79 3349.84 o -1 4 -6 15621.78 16517.44 768.78 o 0 4 -6 14246.44 14517.17 960.60 o -2 5 -6 12572.58 12926.62 525.74 o -1 5 -6 33636.55 35753.83 2249.98 o 0 5 -6 10578.45 10937.61 733.84 o -3 6 -6 5582.43 5482.55 244.34 o -2 6 -6 9995.58 10170.52 323.71 o -1 6 -6 9187.46 9558.16 618.10 o 0 6 -6 4930.75 4896.33 406.00 o -3 7 -6 8211.18 8526.11 323.00 o -2 7 -6 20996.73 21269.75 901.37 o -1 7 -6 7140.00 7533.22 373.23 o 0 7 -6 6408.14 6487.20 549.44 o -4 8 -6 17186.40 17087.80 973.53 o -3 8 -6 6115.71 6309.37 167.15 o -2 8 -6 5785.84 5823.89 196.74 o -1 8 -6 14317.35 14934.33 1063.70 o 0 8 -6 4594.33 4814.98 364.28 o -4 9 -6 4936.54 4825.73 186.56 o -3 9 -6 3276.30 3196.12 215.28 o -2 9 -6 4462.29 4834.53 256.86 o -1 9 -6 3966.97 4236.30 246.27 o 0 9 -6 2527.90 2704.81 144.50 o -5 10 -6 10298.02 10244.62 651.98 o -4 10 -6 3889.23 4076.53 189.04 o -3 10 -6 3741.76 3974.35 172.86 o -1 2 -5 9908.57 10873.91 745.44 o -1 3 -5 82.82 5.30 26.61 o -2 4 -5 5351.31 5456.72 201.42 o -1 4 -5 45.80 93.89 30.87 o -2 5 -5 34.17 25.42 30.18 o -1 5 -5 3399.69 3625.89 221.39 o -3 6 -5 0.66 -50.38 50.38 o -2 6 -5 73.72 88.26 36.27 o -1 6 -5 69.62 26.03 35.15 o -3 7 -5 11.77 7.49 40.12 o -2 7 -5 1774.10 1866.44 90.63 o -1 7 -5 37.46 40.95 44.70 o -4 8 -5 1395.85 1259.33 90.19 o -3 8 -5 10.58 18.96 48.02 o -2 8 -5 36.38 1.81 48.14 o -1 8 -5 1126.88 1164.16 63.75 o -4 9 -5 53.53 68.26 51.73 o -3 9 -5 1.92 -25.03 57.87 o -2 9 -5 40.84 -56.40 56.40 o -1 9 -5 43.57 10.01 57.55 o -5 10 -5 779.16 883.98 104.44 o -4 10 -5 13.33 -26.02 69.07 o -3 10 -5 3.22 24.66 60.35 o -2 10 -5 664.04 646.85 125.58 o 0 0 -4 165818.12 160513.61 827.37 o 0 1 -4 10070.65 11070.57 728.20 o -1 2 -4 70557.02 77439.13 5274.29 o 0 2 -4 11445.89 12188.50 883.97 o -1 3 -4 8957.77 9313.19 378.88 o 0 3 -4 103175.29 106855.66 8105.67 o -2 4 -4 45850.18 47817.60 2948.76 o -1 4 -4 5960.10 6314.65 268.31 o 0 4 -4 4998.90 5273.27 386.71 o -2 5 -4 6894.93 7224.42 339.08 o -1 5 -4 33553.56 35690.20 2220.23 o 0 5 -4 6129.04 6203.57 357.77 o -3 6 -4 55171.82 55601.59 3385.50 o -2 6 -4 4313.28 4331.86 159.97 o -1 6 -4 4557.68 4867.13 310.65 o 0 6 -4 43652.81 44338.14 2868.48 o -3 7 -4 2873.64 2838.09 76.47 o -2 7 -4 20911.87 21199.25 801.19 o -1 7 -4 2710.96 2895.36 203.61 o 0 7 -4 2132.68 1976.63 126.35 o -4 8 -4 17231.92 17774.84 988.67 o -3 8 -4 3536.31 3770.96 208.69 o -2 8 -4 3138.95 3159.25 128.39 o -1 8 -4 14308.13 14595.15 809.81 o 0 8 -4 2714.33 2750.53 107.13 o -4 9 -4 2241.46 2351.52 107.80 o -3 9 -4 24970.96 24760.39 804.12 o -2 9 -4 1816.65 1980.17 139.76 o -1 9 -4 1972.03 2111.10 146.43 o 0 9 -4 18411.96 18575.57 1100.08 o -5 10 -4 10152.18 10203.18 255.56 o -4 10 -4 1334.14 1490.63 111.06 o -3 10 -4 1210.83 1230.13 75.78 o -2 10 -4 8714.20 9284.46 493.22 o -1 2 -3 1716.03 1559.39 120.48 o -1 3 -3 3.84 -26.05 26.05 o -2 4 -3 1586.88 1612.79 117.07 o -1 4 -3 17.38 5.77 27.23 o -2 5 -3 0.52 44.26 28.96 o -1 5 -3 1276.66 1342.58 60.56 o -3 6 -3 0.00 -11.93 48.74 o -2 6 -3 15.56 -36.60 60.20 o -1 6 -3 0.78 4.12 53.51 o -3 7 -3 11.79 -44.08 44.08 o -2 7 -3 845.41 858.32 48.43 o -1 7 -3 28.06 9.57 46.91 o -4 8 -3 718.43 611.91 77.17 o -3 8 -3 1.15 -42.31 48.32 o -2 8 -3 1.80 0.77 51.28 o -1 8 -3 627.94 673.14 55.26 o -4 9 -3 5.13 -3.57 51.59 o -3 9 -3 0.01 -52.95 52.95 o -2 9 -3 22.43 -34.05 72.21 o -1 9 -3 0.36 5.13 55.57 o -5 10 -3 507.08 501.59 89.46 o -4 10 -3 22.63 45.97 55.02 o -3 10 -3 6.13 -78.42 78.42 o -2 10 -3 460.31 402.54 65.68 o 0 0 -2 56583.87 58097.52 460.52 o 0 1 -2 4503.39 4879.78 304.37 o -1 2 -2 116506.88 122473.71 7928.73 o 0 2 -2 5848.71 6327.33 476.92 o -1 3 -2 3928.16 3969.36 166.54 o 0 3 -2 38065.01 39147.93 2794.40 o -2 4 -2 79409.41 79412.09 4905.43 o -1 4 -2 2038.94 2042.79 100.49 o 0 4 -2 1533.23 1543.64 80.12 o -2 5 -2 3008.89 3051.13 122.38 o -1 5 -2 58602.07 59605.23 3507.87 o 0 5 -2 2688.31 2796.11 183.61 o -3 6 -2 22538.60 22534.02 1177.61 o -2 6 -2 1519.75 1564.96 68.34 o -1 6 -2 1770.80 1947.65 106.57 o 0 6 -2 18268.68 17845.66 1285.31 o -3 7 -2 825.50 906.52 67.30 o -2 7 -2 36389.46 35070.96 1202.73 o -1 7 -2 841.35 877.88 72.79 o 0 7 -2 581.60 677.99 70.69 o -4 8 -2 29891.41 29492.30 1884.71 o -3 8 -2 1481.55 1552.30 61.14 o -2 8 -2 1264.95 1214.24 63.49 o -1 8 -2 24881.97 24401.58 1168.64 o 0 8 -2 1146.12 1236.43 105.77 o -4 9 -2 807.22 883.63 58.45 o -3 9 -2 10429.25 10372.17 352.75 o -2 9 -2 606.25 569.96 60.67 o -1 9 -2 756.54 807.45 68.75 o 0 9 -2 7472.96 7357.75 474.42 o -5 10 -2 17859.26 17655.57 645.26 o -4 10 -2 385.70 340.89 60.91 o -3 10 -2 330.19 448.76 61.75 o -2 10 -2 15385.88 15224.16 561.31 o -1 2 -1 16715.42 17880.34 1044.49 o -1 3 -1 129.19 170.20 23.90 o -2 4 -1 7548.27 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