# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 04030c in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 702.28 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.8334 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 12.9665 _cell_length_b 6.3132 _cell_length_c 17.6643 _cell_angle_alpha 90.000 _cell_angle_beta 110.122 _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 315459.94 340951.84 19366.55 o 4 0 0 493196.09 538845.94 14762.09 o 6 0 0 320858.81 337697.47 7393.99 o 8 0 0 139101.44 144712.17 7128.01 o 10 0 0 120771.17 114516.77 1704.23 o 12 0 0 73568.13 66533.09 1360.64 o 1 1 0 1271.31 1460.16 31.22 o 3 1 0 26993.54 28485.75 412.50 o 5 1 0 29.15 49.39 20.39 o 7 1 0 1531.02 1533.94 59.28 o 9 1 0 1462.65 1400.07 49.52 o 11 1 0 115.85 95.62 40.52 o 13 1 0 296.38 431.44 53.96 o 0 2 0 106077.34 106771.88 2568.60 o 2 2 0 158138.95 166689.08 3123.77 o 4 2 0 76975.05 79425.07 2324.79 o 6 2 0 91301.77 88776.45 1394.64 o 8 2 0 28575.79 27558.89 315.05 o 10 2 0 39951.28 39000.46 538.77 o 12 2 0 14785.07 15249.20 244.96 o 1 3 0 2641.40 2819.93 62.12 o 3 3 0 9017.52 9085.19 172.88 o 5 3 0 52.49 80.06 38.20 o 7 3 0 2583.74 2356.03 50.45 o 9 3 0 795.07 760.63 40.71 o 11 3 0 239.19 191.85 49.03 o 13 3 0 1028.63 998.01 49.43 o 0 4 0 8401.88 8146.47 223.16 o 2 4 0 19958.01 19775.83 396.88 o 4 4 0 10532.49 10236.45 119.41 o 6 4 0 11252.50 10614.67 131.88 o 8 4 0 8201.10 8040.33 121.49 o 10 4 0 8393.68 8217.28 135.78 o 12 4 0 3676.51 3995.11 104.27 o 1 5 0 771.56 808.46 63.32 o 3 5 0 8669.97 8101.23 256.98 o 5 5 0 45.83 58.76 28.98 o 7 5 0 1073.65 1088.92 62.78 o 9 5 0 1365.51 1431.19 55.04 o 2 6 0 57882.63 54832.27 1768.83 o 4 6 0 62045.52 59133.93 777.15 o 6 6 0 66273.58 65543.58 853.47 o 8 6 0 29774.58 30219.13 1144.78 o -13 1 1 1360.35 1377.38 68.03 o -11 1 1 394.57 427.41 44.68 o -9 1 1 2302.90 2064.37 58.85 o -7 1 1 1923.92 2056.33 59.10 o -5 1 1 985.22 1229.00 62.09 o -3 1 1 18391.86 19045.11 246.26 o -1 1 1 68.04 97.91 21.66 o 1 1 1 127.91 119.15 11.23 o 3 1 1 13185.02 13812.83 285.73 o 5 1 1 2914.35 3212.39 69.84 o 7 1 1 1959.80 2005.21 88.83 o 9 1 1 172.26 196.83 35.04 o 11 1 1 820.22 828.95 56.38 o 13 1 1 565.44 663.20 69.65 o -14 2 1 21226.16 20757.64 425.42 o -12 2 1 38814.41 39862.96 1107.69 o -10 2 1 76347.94 76542.08 997.18 o -8 2 1 63148.98 59353.42 633.33 o -6 2 1 164235.97 171218.75 3410.27 o -4 2 1 153882.91 166213.19 2703.50 o -2 2 1 163377.19 174659.95 2407.90 o 0 2 1 283988.19 281615.75 3873.32 o 2 2 1 138953.02 147050.78 3144.71 o 4 2 1 161792.11 169441.70 2608.00 o 6 2 1 123471.98 121275.34 3332.97 o 8 2 1 61116.36 59741.07 761.57 o 10 2 1 59391.44 59265.02 917.54 o 12 2 1 35475.40 35650.67 798.79 o -13 3 1 361.33 438.27 43.45 o -11 3 1 34.45 21.60 42.30 o -9 3 1 845.83 784.07 39.29 o -7 3 1 117.15 126.50 20.50 o -5 3 1 96.51 178.59 44.31 o -3 3 1 1371.17 1341.53 44.11 o -1 3 1 3.49 3.62 23.98 o 1 3 1 465.69 445.70 30.99 o 3 3 1 275.20 188.03 28.76 o 5 3 1 11.96 19.28 32.75 o 7 3 1 6.79 28.25 20.61 o 9 3 1 88.21 97.95 28.88 o 11 3 1 760.05 714.28 51.59 o 13 3 1 123.77 119.99 43.14 o -12 4 1 48333.59 53528.53 1467.61 o -10 4 1 65121.96 64876.36 684.59 o -8 4 1 70105.95 67401.72 711.72 o -6 4 1 139216.59 130577.07 1259.50 o -4 4 1 136212.08 127935.98 1684.93 o -2 4 1 134219.59 128412.01 2813.19 o 0 4 1 202802.08 181655.58 3262.49 o 2 4 1 111275.61 107612.43 1685.94 o 4 4 1 113520.51 108681.59 1050.22 o 6 4 1 109249.07 104300.38 1400.48 o 8 4 1 36277.43 35335.78 394.42 o 10 4 1 57258.53 58411.64 740.81 o 12 4 1 22243.98 24601.79 638.35 o -11 5 1 0.05 -10.55 52.70 o -9 5 1 1574.42 1459.75 55.58 o -7 5 1 549.45 548.34 50.65 o -5 5 1 329.40 381.24 46.61 o -3 5 1 2432.89 2294.74 92.66 o -1 5 1 62.66 113.28 43.99 o 1 5 1 420.06 431.99 63.89 o 3 5 1 486.43 534.13 46.67 o 5 5 1 109.71 235.42 69.28 o 7 5 1 2.92 24.13 27.17 o 9 5 1 69.65 75.92 27.52 o -8 6 1 518.50 743.84 81.99 o -6 6 1 6211.98 5958.05 125.93 o -4 6 1 3419.61 3084.72 159.98 o -2 6 1 2363.00 2240.88 138.86 o 0 6 1 8527.00 7982.79 349.07 o 2 6 1 1525.91 1441.02 77.52 o 4 6 1 3752.50 3693.95 98.56 o 6 6 1 2704.86 2832.32 105.50 o 8 6 1 984.08 966.58 48.33 o -5 7 1 150.57 114.14 67.77 o -14 0 2 42374.25 39957.66 778.52 o -12 0 2 81761.83 82747.53 2323.30 o -10 0 2 148840.13 136428.50 2162.67 o -8 0 2 120240.41 115083.34 3491.14 o -6 0 2 291415.56 309843.50 5444.79 o -4 0 2 269908.25 276838.22 9496.44 o -2 0 2 258330.69 230101.25 4047.92 o 0 0 2 301330.00 247454.98 8882.36 o 2 0 2 192513.81 186244.48 3277.39 o 4 0 2 154353.39 161087.03 2832.85 o 6 0 2 132385.59 134800.94 3207.16 o 8 0 2 56287.23 56190.46 1158.44 o 10 0 2 71893.80 77270.80 1644.76 o 12 0 2 32787.62 34386.10 643.60 o -13 1 2 594.23 608.26 54.03 o -11 1 2 400.91 487.57 49.92 o -9 1 2 4.33 108.49 34.50 o -7 1 2 5710.30 5975.45 121.84 o -5 1 2 4112.57 4446.00 111.37 o -3 1 2 4805.42 5733.89 82.53 o -1 1 2 3406.37 4171.93 87.25 o 1 1 2 432.62 488.67 26.90 o 3 1 2 7131.00 7594.78 123.70 o 5 1 2 33.99 11.41 18.03 o 7 1 2 1326.66 1574.28 95.38 o 9 1 2 313.86 548.67 48.66 o 11 1 2 535.46 498.70 51.54 o 13 1 2 60.21 50.37 45.58 o -14 2 2 8112.42 8170.62 670.81 o -12 2 2 28321.55 28666.29 1028.67 o -10 2 2 30657.58 29357.86 376.42 o -8 2 2 32680.80 30229.91 340.36 o -6 2 2 84225.58 81224.46 1622.62 o -4 2 2 51806.06 53278.21 1642.49 o -2 2 2 52319.89 54064.39 923.87 o 0 2 2 134584.02 135379.06 2111.10 o 2 2 2 16821.54 17434.28 290.87 o 4 2 2 57658.87 59778.63 989.06 o 6 2 2 39447.87 37913.85 1894.16 o 8 2 2 11119.37 10707.37 159.14 o 10 2 2 23689.05 23862.42 393.23 o 12 2 2 10146.49 10151.94 277.49 o -13 3 2 1815.61 1835.25 80.05 o -11 3 2 649.20 714.65 53.25 o -9 3 2 6791.22 6326.65 122.71 o -7 3 2 16.08 25.88 18.45 o -5 3 2 4.81 111.45 35.70 o -3 3 2 5005.83 5117.42 109.23 o -1 3 2 1990.63 1994.71 48.80 o 1 3 2 1683.74 1796.28 55.43 o 3 3 2 3514.85 3617.90 91.05 o 5 3 2 14001.05 13196.12 252.88 o 7 3 2 393.01 428.83 28.98 o 9 3 2 316.10 336.19 41.21 o 11 3 2 2623.14 2607.98 79.39 o -12 4 2 6628.56 7431.30 143.61 o -10 4 2 6784.62 6675.69 106.90 o -8 4 2 10491.29 10154.33 144.41 o -6 4 2 19643.14 18770.79 287.31 o -4 4 2 18079.51 16790.55 444.10 o -2 4 2 22419.15 22268.05 697.66 o 0 4 2 36231.81 35281.10 600.73 o 2 4 2 18082.63 17521.03 314.61 o 4 4 2 27895.03 26964.35 273.56 o 6 4 2 20076.97 20065.22 241.30 o 8 4 2 11098.76 11541.05 233.67 o 10 4 2 11274.43 11903.10 173.20 o -11 5 2 28.19 60.33 27.49 o -9 5 2 579.12 659.56 58.32 o -7 5 2 667.07 712.54 42.82 o -5 5 2 664.35 646.56 65.45 o -3 5 2 1024.08 965.59 52.32 o -1 5 2 1357.33 1106.36 68.88 o 1 5 2 806.48 860.09 51.20 o 3 5 2 190.65 155.57 35.98 o 5 5 2 3408.61 3306.41 81.81 o 7 5 2 537.90 585.52 52.38 o 9 5 2 873.04 918.06 41.51 o -8 6 2 36475.33 36672.35 467.10 o -6 6 2 65222.96 61101.64 798.44 o -4 6 2 65461.62 60839.82 885.66 o -2 6 2 64384.03 61970.53 1182.75 o 0 6 2 84775.11 79644.34 2518.00 o 2 6 2 58953.89 55896.90 2093.31 o 4 6 2 59214.15 59774.89 945.27 o 6 6 2 52517.59 53923.27 1540.61 o 8 6 2 30101.14 32843.08 920.79 o -5 7 2 163.59 229.86 67.77 o -3 7 2 23.27 -7.13 60.63 o 3 7 2 494.82 494.70 170.05 o -13 1 3 1391.75 1429.74 89.01 o -11 1 3 876.48 919.22 57.40 o -9 1 3 3307.86 2995.95 92.58 o -7 1 3 5.49 40.96 20.27 o -5 1 3 1893.99 1702.68 38.41 o -3 1 3 8069.99 8449.84 239.45 o -1 1 3 11536.35 11216.43 202.96 o 1 1 3 211.28 201.84 20.87 o 3 1 3 19.69 7.89 23.93 o 5 1 3 9679.70 9882.13 284.00 o 7 1 3 32.93 245.08 165.74 o 9 1 3 760.51 938.14 49.12 o 11 1 3 2629.70 2536.31 81.74 o 13 1 3 262.39 276.73 48.31 o -14 2 3 21632.99 20497.87 1542.58 o -12 2 3 47283.43 46898.05 1167.25 o -10 2 3 68910.81 65455.62 846.85 o -8 2 3 66199.30 61134.00 639.68 o -6 2 3 154269.50 154342.75 4631.68 o -4 2 3 125944.79 124841.79 1717.26 o -2 2 3 145142.91 151934.11 3619.09 o 0 2 3 215432.31 216652.00 2963.83 o 2 2 3 93232.32 98160.87 1524.79 o 4 2 3 136598.73 135695.72 3376.31 o 6 2 3 84705.91 83798.84 1339.30 o 8 2 3 48383.62 48694.25 561.65 o 10 2 3 50983.14 52178.01 704.37 o 12 2 3 26632.90 27526.85 710.22 o -13 3 3 16.44 -20.43 37.11 o -11 3 3 79.33 97.49 30.70 o -9 3 3 1.46 9.98 23.13 o -7 3 3 144.12 180.11 21.76 o -5 3 3 899.19 936.66 46.15 o -3 3 3 133.11 90.73 25.78 o -1 3 3 1460.41 1393.10 47.59 o 1 3 3 3729.88 3498.79 85.85 o 3 3 3 28.53 -25.31 26.32 o 5 3 3 5693.14 5477.56 79.15 o 7 3 3 97.06 132.21 27.33 o 9 3 3 1527.37 1398.16 57.31 o 11 3 3 405.71 481.37 47.67 o -12 4 3 44095.52 48154.23 964.92 o -10 4 3 51408.41 52006.94 1021.44 o -8 4 3 46047.02 44987.88 473.28 o -6 4 3 104711.64 96324.83 1197.58 o -4 4 3 70852.08 68886.68 728.29 o -2 4 3 78625.85 74276.15 1340.89 o 0 4 3 116035.50 112271.41 4259.40 o 2 4 3 53274.21 51430.45 570.19 o 4 4 3 68240.60 65494.16 581.22 o 6 4 3 65266.26 63906.34 675.62 o 8 4 3 23086.15 23708.30 525.61 o 10 4 3 44864.40 45358.46 882.00 o -11 5 3 11.77 -3.38 47.02 o -9 5 3 158.00 142.51 29.50 o -7 5 3 2.41 29.04 27.26 o -5 5 3 618.75 680.41 40.37 o -3 5 3 61.10 71.53 35.23 o -1 5 3 647.11 650.46 75.43 o 1 5 3 1159.48 1172.94 63.17 o 3 5 3 349.81 335.41 36.75 o 5 5 3 2431.49 2487.39 72.26 o 7 5 3 373.24 428.30 38.40 o 9 5 3 168.59 202.15 33.90 o -8 6 3 522.96 510.68 40.11 o -6 6 3 3332.48 3049.22 101.33 o -4 6 3 635.78 670.54 60.56 o -2 6 3 873.89 844.69 84.98 o 0 6 3 2431.06 2369.10 163.07 o 2 6 3 13.57 245.45 90.19 o 4 6 3 1501.78 1462.74 72.01 o 6 6 3 200.85 295.23 85.95 o -5 7 3 658.34 620.83 82.86 o -3 7 3 217.66 324.19 75.70 o -1 7 3 2530.87 2536.78 150.02 o 1 7 3 132.38 47.16 128.00 o 3 7 3 282.94 323.41 143.08 o -14 0 4 25578.76 25474.01 773.47 o -12 0 4 55515.20 53423.92 1046.62 o -10 0 4 74758.84 71475.92 1165.90 o -8 0 4 52742.82 55375.28 1729.84 o -6 0 4 215903.67 227268.13 5493.23 o -4 0 4 45930.93 45092.20 806.55 o -2 0 4 243592.89 242073.88 13061.53 o 0 0 4 218566.20 211633.69 3723.81 o 2 0 4 102469.64 100642.74 1781.50 o 4 0 4 208048.31 197972.23 4307.44 o 6 0 4 142276.20 153334.75 3390.41 o 8 0 4 71505.13 72471.83 2326.66 o 10 0 4 98902.94 103653.24 1810.92 o 12 0 4 44879.32 47025.69 838.87 o -15 1 4 22.68 5.75 41.21 o -13 1 4 7.56 61.77 42.94 o -11 1 4 1686.53 1633.08 60.78 o -9 1 4 467.11 489.94 33.02 o -7 1 4 7081.33 7537.44 147.48 o -5 1 4 60.32 38.85 16.22 o -3 1 4 1342.47 1545.16 39.89 o -1 1 4 12721.43 12075.90 164.07 o 1 1 4 207.84 338.23 26.77 o 3 1 4 67.47 297.98 123.09 o 5 1 4 4429.06 4747.75 193.86 o 7 1 4 1067.10 1138.07 65.58 o 9 1 4 27.95 85.06 36.11 o 11 1 4 89.62 181.30 44.46 o -14 2 4 4547.23 4679.27 135.86 o -12 2 4 19976.96 20431.35 316.10 o -10 2 4 17720.48 17069.81 239.29 o -8 2 4 19678.16 18557.64 214.12 o -6 2 4 32741.53 31110.91 502.53 o -4 2 4 50915.02 53505.66 1680.02 o -2 2 4 17360.20 17209.42 293.94 o 0 2 4 80625.14 86002.84 1351.31 o 2 2 4 27441.16 27967.16 461.09 o 4 2 4 44634.89 45732.20 1173.57 o 6 2 4 34380.72 33023.54 716.35 o 8 2 4 18659.69 18486.18 531.30 o 10 2 4 23779.63 24797.86 349.63 o 12 2 4 9199.46 9536.41 235.64 o -13 3 4 189.60 275.30 47.22 o -11 3 4 1680.29 1630.64 60.40 o -9 3 4 21.55 79.58 29.35 o -7 3 4 291.48 331.94 25.10 o -5 3 4 9744.46 9635.82 225.41 o -3 3 4 387.67 327.27 32.09 o -1 3 4 10591.07 10241.97 218.42 o 1 3 4 1974.13 2104.32 66.60 o 3 3 4 181.78 262.07 37.87 o 5 3 4 3712.37 3600.91 79.55 o 7 3 4 18.83 125.82 46.40 o 9 3 4 143.04 193.00 43.46 o 11 3 4 241.96 290.59 40.07 o -12 4 4 9114.49 9748.87 425.34 o -10 4 4 13275.76 13336.61 301.13 o -8 4 4 16679.46 16043.98 435.67 o -6 4 4 18943.88 17736.74 226.98 o -4 4 4 33682.00 32733.44 347.08 o -2 4 4 20335.72 18473.86 373.98 o 0 4 4 30979.02 31805.75 618.34 o 2 4 4 23844.70 23331.57 243.05 o 4 4 4 16627.55 16928.09 178.76 o 6 4 4 15130.84 14842.16 196.84 o 8 4 4 10990.46 11155.50 155.92 o 10 4 4 6734.47 7558.00 229.94 o -11 5 4 2007.98 2082.64 56.14 o -9 5 4 2.24 31.08 38.86 o -7 5 4 4368.59 4103.89 81.37 o -5 5 4 3723.72 3430.66 76.92 o -3 5 4 423.35 589.76 51.17 o -1 5 4 10362.13 10151.89 261.42 o 1 5 4 1537.00 1451.13 61.74 o 3 5 4 548.39 660.79 44.95 o 5 5 4 6608.59 6481.90 129.22 o 7 5 4 161.24 180.39 35.91 o 9 5 4 605.64 608.07 36.05 o -8 6 4 35708.64 34454.67 446.50 o -6 6 4 64500.06 61160.72 946.07 o -4 6 4 45593.57 43070.50 581.74 o -2 6 4 59855.58 56937.51 1104.08 o 0 6 4 74775.60 71968.61 1373.67 o 2 6 4 38916.45 38368.86 888.93 o 4 6 4 61427.37 63410.11 1289.57 o 6 6 4 42603.55 44477.07 966.49 o -5 7 4 2135.92 2178.29 126.59 o -3 7 4 1516.06 1504.86 115.03 o -1 7 4 1646.42 1454.99 98.55 o 1 7 4 1541.42 1687.34 160.64 o 3 7 4 954.58 1039.69 128.08 o -15 1 5 71.55 81.81 35.77 o -13 1 5 1.17 -1.82 33.77 o -11 1 5 3950.49 3971.97 115.26 o -9 1 5 101.34 143.65 28.83 o -7 1 5 6569.19 6492.24 179.45 o -5 1 5 9964.99 10299.28 179.24 o -3 1 5 138.60 195.45 27.75 o -1 1 5 31744.02 32299.91 482.91 o 1 1 5 1828.90 1889.51 80.04 o 3 1 5 629.96 861.73 153.65 o 5 1 5 6921.01 6824.93 154.05 o 7 1 5 779.82 854.34 43.35 o 9 1 5 184.54 192.02 40.31 o 11 1 5 223.36 196.40 40.26 o -14 2 5 16168.87 16896.04 307.01 o -12 2 5 46479.40 46359.52 895.25 o -10 2 5 49001.25 47372.93 522.58 o -8 2 5 54476.37 51531.53 700.48 o -6 2 5 124259.30 124624.02 1984.53 o -4 2 5 77678.88 74775.63 3391.76 o -2 2 5 134827.11 142591.59 4291.69 o 0 2 5 146412.38 153471.69 2097.88 o 2 2 5 92632.66 99983.85 3387.85 o 4 2 5 109556.89 114840.21 1805.42 o 6 2 5 90775.80 91652.65 868.25 o 8 2 5 42481.41 43735.82 888.18 o 10 2 5 58817.22 61268.76 797.70 o 12 2 5 22145.70 22945.96 428.57 o -13 3 5 389.80 485.91 54.81 o -11 3 5 1163.26 1168.14 48.98 o -9 3 5 480.41 575.63 36.18 o -7 3 5 2309.49 2134.64 44.10 o -5 3 5 2621.14 2227.50 79.37 o -3 3 5 1292.98 1257.02 51.91 o -1 3 5 3389.92 3082.86 127.09 o 1 3 5 1103.70 1211.19 55.41 o 3 3 5 334.92 404.43 54.63 o 5 3 5 1122.59 1153.63 41.15 o 7 3 5 149.05 201.25 33.66 o 9 3 5 145.21 208.74 40.38 o 11 3 5 37.65 106.66 34.34 o 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