# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' cd7 in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 737.17 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.8114 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 13.7124 _cell_length_b 8.8066 _cell_length_c 17.2651 _cell_angle_alpha 90.000 _cell_angle_beta 108.740 _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 114651.68 120709.84 771.42 o 4 0 0 99495.34 98584.16 638.05 o 6 0 0 90.26 132.80 36.49 o 8 0 0 10596.20 9996.55 104.84 o 10 0 0 144.33 113.35 60.32 o 12 0 0 2975.33 2455.47 108.70 o 14 0 0 7071.84 7121.79 113.45 o 1 1 0 739.79 993.05 186.64 o 3 1 0 477.23 518.18 64.45 o 5 1 0 22718.28 29593.95 5097.42 o 7 1 0 15929.59 18517.60 2734.61 o 9 1 0 7845.02 8289.05 1057.88 o 11 1 0 3189.89 3136.32 398.53 o 13 1 0 274.66 285.88 88.87 o 15 1 0 2.19 11.50 147.22 o 0 2 0 62339.56 52564.61 181.79 o 2 2 0 209781.73 242969.69 29246.59 o 4 2 0 666.42 781.96 91.64 o 6 2 0 2954.45 3468.69 534.85 o 8 2 0 8869.81 10042.55 1423.93 o 10 2 0 2033.95 2329.27 364.11 o 12 2 0 1093.58 1167.05 240.09 o 14 2 0 1630.50 1532.99 254.90 o 1 3 0 12330.54 10877.79 950.14 o 3 3 0 336.00 275.94 146.51 o 5 3 0 33682.14 40143.30 6501.67 o 7 3 0 58774.49 69904.96 7926.34 o 9 3 0 28332.67 31028.47 5669.65 o 11 3 0 9831.66 9861.50 2024.75 o 13 3 0 201.48 204.38 69.78 o 15 3 0 31.88 37.88 70.68 o 0 4 0 92.18 53.47 47.87 o 2 4 0 3118.69 2981.89 407.95 o 4 4 0 1876.34 2129.42 269.51 o 6 4 0 11859.80 13728.57 2504.70 o 8 4 0 4380.41 4589.35 1267.80 o 10 4 0 1433.61 1372.56 283.64 o 12 4 0 994.87 1066.67 369.73 o 14 4 0 1.82 29.54 96.35 o 1 5 0 32101.33 31525.26 180.89 o 3 5 0 2916.97 2703.82 441.23 o 5 5 0 6736.97 8656.53 1621.55 o 7 5 0 18851.54 22360.31 4469.38 o 9 5 0 13865.28 16457.42 3092.06 o 11 5 0 937.43 1343.71 350.78 o 13 5 0 23.70 21.80 74.55 o 0 6 0 29799.18 29654.48 275.40 o 2 6 0 14095.95 14732.53 780.29 o 4 6 0 5409.85 5721.54 692.44 o 6 6 0 962.33 848.54 340.03 o 8 6 0 17.92 93.05 64.23 o 10 6 0 197.26 210.24 115.46 o 12 6 0 565.03 787.64 240.26 o 1 7 0 17139.85 19491.97 190.04 o 3 7 0 2867.74 3307.54 261.15 o 5 7 0 249.30 238.95 64.88 o 7 7 0 585.94 360.23 148.61 o 9 7 0 181.94 120.36 73.66 o 11 7 0 213.13 116.52 102.31 o 0 8 0 11692.82 13452.76 243.52 o 2 8 0 8134.24 8831.39 380.98 o 4 8 0 649.00 318.62 158.63 o 6 8 0 1952.91 1493.08 447.51 o 8 8 0 1610.10 1462.42 509.53 o 10 8 0 542.44 666.31 238.09 o 1 9 0 1598.62 2377.09 146.71 o 3 9 0 1522.14 1636.83 91.35 o 5 9 0 831.34 560.72 143.47 o 7 9 0 886.51 692.17 359.90 o 0 10 0 611.55 162.71 146.46 o 2 10 0 235.47 29.12 84.32 o 4 10 0 574.70 475.22 131.64 o 6 10 0 2899.05 3613.69 1257.84 o -15 1 1 1393.68 1705.24 165.02 o -13 1 1 0.28 29.41 109.43 o -11 1 1 2749.34 3212.31 137.83 o -9 1 1 8294.23 8762.05 151.95 o -7 1 1 60.28 108.57 51.84 o -5 1 1 45846.51 45580.28 203.71 o -3 1 1 95922.25 96928.89 228.83 o -1 1 1 125666.84 137684.78 1998.61 o 1 1 1 29751.45 27140.18 115.44 o 3 1 1 14588.12 16642.04 144.45 o 5 1 1 17165.73 17335.26 168.17 o 7 1 1 7226.78 7542.31 137.14 o 9 1 1 529.60 379.31 86.68 o 11 1 1 10930.68 8652.02 188.69 o 13 1 1 9677.37 9732.90 192.22 o 15 1 1 2948.28 2028.46 136.70 o -14 2 1 1221.75 1376.75 124.04 o -12 2 1 10313.12 10508.47 202.55 o -10 2 1 24359.04 22827.18 238.22 o -8 2 1 14060.49 12953.87 152.90 o -6 2 1 18302.00 16566.26 146.62 o -4 2 1 6969.66 7892.61 90.04 o -2 2 1 4358.04 4731.90 63.70 o 0 2 1 88.05 8.70 33.17 o 2 2 1 31985.67 28091.21 162.51 o 4 2 1 47371.83 45343.91 238.76 o 6 2 1 72134.81 75276.63 363.41 o 8 2 1 15033.56 13947.55 194.35 o 10 2 1 1755.46 1518.43 104.04 o 12 2 1 102.58 232.69 101.49 o 14 2 1 179.94 7.09 102.23 o -15 3 1 121.43 74.87 111.86 o -13 3 1 363.74 437.55 100.41 o -11 3 1 3452.82 3499.20 133.24 o -9 3 1 4800.12 4445.39 118.66 o -7 3 1 2178.27 2121.82 79.77 o -5 3 1 407.21 505.79 45.68 o -3 3 1 15124.85 15072.10 124.42 o -1 3 1 7781.90 7051.95 86.56 o 1 3 1 255.00 61.05 53.17 o 3 3 1 3144.46 2641.99 79.19 o 5 3 1 17037.06 16405.20 181.24 o 7 3 1 4858.33 4398.51 144.19 o 9 3 1 62.61 225.50 81.76 o 11 3 1 738.49 558.17 97.83 o 13 3 1 565.72 587.48 103.58 o 15 3 1 296.10 287.16 104.23 o -14 4 1 1063.87 1201.37 111.97 o -12 4 1 10696.52 10870.34 202.95 o -10 4 1 22754.01 22346.58 248.23 o -8 4 1 28619.31 27177.71 242.87 o -6 4 1 1961.20 1844.83 78.03 o -4 4 1 1494.44 1044.08 66.23 o -2 4 1 26331.46 21993.61 168.03 o 0 4 1 259.85 231.05 61.12 o 2 4 1 14265.32 12565.40 155.93 o 4 4 1 83347.53 77430.52 392.26 o 6 4 1 60684.44 58659.29 366.17 o 8 4 1 18152.77 16757.04 220.64 o 10 4 1 1323.56 1218.10 102.90 o 12 4 1 665.81 722.64 103.34 o 14 4 1 319.28 24.36 113.28 o -13 5 1 434.40 491.08 93.29 o -11 5 1 1520.27 1813.25 107.68 o -9 5 1 1452.73 1600.39 98.49 o -7 5 1 7234.82 6908.69 143.95 o -5 5 1 16419.76 16483.30 180.12 o -3 5 1 15829.30 14388.45 161.21 o -1 5 1 26727.34 26283.68 221.50 o 1 5 1 17760.45 18793.18 202.84 o 3 5 1 5559.28 5183.73 133.32 o 5 5 1 4705.87 4858.92 135.84 o 7 5 1 2271.08 2304.06 117.97 o 9 5 1 671.13 608.77 100.61 o 11 5 1 2217.01 2015.75 143.06 o 13 5 1 940.88 1061.19 132.04 o -12 6 1 487.99 543.37 82.71 o -10 6 1 4379.77 4318.30 133.51 o -8 6 1 2101.76 1780.69 100.66 o -6 6 1 638.13 452.14 83.40 o -4 6 1 16079.60 14572.18 186.80 o -2 6 1 18891.01 16172.21 193.69 o 0 6 1 18117.46 17070.85 211.49 o 2 6 1 1122.59 1030.28 105.80 o 4 6 1 7970.39 7135.66 159.07 o 6 6 1 6789.77 6070.13 154.24 o 8 6 1 1761.78 1658.27 125.93 o 10 6 1 775.86 692.39 125.02 o 12 6 1 1866.46 1742.30 159.70 o -11 7 1 270.01 257.25 82.18 o -9 7 1 35.21 63.67 71.09 o -7 7 1 487.20 407.18 84.93 o -5 7 1 9882.55 9759.91 177.49 o -3 7 1 22124.13 21560.87 246.72 o -1 7 1 20525.74 21509.04 260.42 o 1 7 1 6993.39 8213.94 176.69 o 3 7 1 97.32 73.29 79.80 o 5 7 1 972.04 798.00 109.63 o 7 7 1 567.33 538.89 106.17 o 9 7 1 218.24 226.84 113.04 o 11 7 1 1243.54 902.70 159.02 o -10 8 1 411.88 592.38 95.99 o -8 8 1 306.62 346.25 92.21 o -6 8 1 3392.37 3739.34 128.28 o -4 8 1 7559.81 7995.03 180.27 o -2 8 1 9598.11 10490.54 215.27 o 0 8 1 9332.74 10067.37 209.01 o 2 8 1 2536.22 2681.65 126.85 o 4 8 1 594.38 223.75 110.45 o 6 8 1 781.38 296.07 131.91 o 8 8 1 1050.59 464.07 146.51 o 10 8 1 1605.81 1464.84 163.49 o -9 9 1 2247.30 2120.62 155.62 o -7 9 1 701.26 628.53 112.17 o -5 9 1 5.43 90.35 90.35 o -3 9 1 3500.52 4001.09 154.51 o -1 9 1 1255.69 1148.54 163.09 o 1 9 1 129.23 34.97 109.67 o 3 9 1 2320.23 2308.04 176.64 o 5 9 1 7049.11 7256.16 203.16 o 7 9 1 3420.32 3266.80 164.35 o -6 10 1 187.53 199.27 107.32 o -4 10 1 34.65 11.40 100.66 o -2 10 1 393.86 392.18 128.07 o 0 10 1 0.97 30.64 110.02 o 2 10 1 911.88 453.69 164.27 o 4 10 1 910.83 581.47 165.29 o -16 0 2 234.26 443.76 170.41 o -14 0 2 468.19 501.86 141.05 o -12 0 2 1005.14 1394.54 131.80 o -10 0 2 83.24 28.02 92.03 o -8 0 2 46477.05 51821.89 341.87 o -6 0 2 133065.78 150176.94 9550.31 o -4 0 2 543420.00 542516.31 93978.84 o -2 0 2 65637.27 60076.74 178.36 o 0 0 2 71492.64 63038.36 192.53 o 2 0 2 19490.36 20576.12 131.75 o 4 0 2 29259.57 30001.87 193.07 o 6 0 2 2747.20 3442.83 96.74 o 8 0 2 11304.03 11554.70 171.77 o 10 0 2 31901.65 30792.96 300.75 o 12 0 2 13640.80 12535.24 219.46 o 14 0 2 3454.03 2879.94 138.87 o -15 1 2 905.28 1095.39 147.48 o -13 1 2 3220.91 3905.01 155.83 o -11 1 2 5116.75 5494.64 147.72 o -9 1 2 3766.82 4427.65 112.99 o -7 1 2 218.79 156.72 56.59 o -5 1 2 1978.69 2522.06 65.76 o -3 1 2 3527.04 3577.99 55.10 o -1 1 2 11220.35 11904.77 72.26 o 1 1 2 39556.72 37413.98 157.10 o 3 1 2 30996.11 33289.52 195.87 o 5 1 2 24421.93 24073.48 210.67 o 7 1 2 4313.31 4498.17 118.50 o 9 1 2 173.02 313.16 90.97 o 11 1 2 13.79 107.14 108.59 o 13 1 2 37.31 6.42 102.31 o 15 1 2 78.86 229.34 95.15 o -16 2 2 103.77 14.37 128.03 o -14 2 2 1000.87 1191.23 121.83 o -12 2 2 2151.51 2260.18 124.00 o -10 2 2 100.15 90.99 78.65 o -8 2 2 3979.31 3781.10 94.95 o -6 2 2 100814.26 101129.52 350.81 o -4 2 2 46274.27 49688.78 212.88 o -2 2 2 112436.19 120864.70 282.23 o 0 2 2 1291.41 1112.44 41.40 o 2 2 2 31079.44 28496.06 170.50 o 4 2 2 18259.32 18418.10 162.66 o 6 2 2 1874.37 1914.72 89.72 o 8 2 2 5839.62 5817.88 143.02 o 10 2 2 8356.18 7572.66 175.49 o 12 2 2 6623.44 5670.59 175.56 o 14 2 2 386.89 342.25 103.12 o -15 3 2 3263.52 3748.46 162.38 o -13 3 2 11440.11 12320.71 223.09 o -11 3 2 21245.34 21281.82 247.69 o -9 3 2 3807.17 3845.62 108.00 o -7 3 2 146.49 313.80 54.17 o -5 3 2 12252.69 11684.02 127.68 o -3 3 2 5900.94 6496.02 86.01 o -1 3 2 12809.28 11938.44 112.04 o 1 3 2 88179.41 83182.96 315.61 o 3 3 2 95399.21 91671.46 361.52 o 5 3 2 68289.65 65723.69 342.27 o 7 3 2 13311.66 13202.95 181.47 o 9 3 2 344.27 454.83 80.56 o 11 3 2 55.29 108.85 80.59 o 13 3 2 105.51 70.55 96.33 o -14 4 2 327.45 348.61 106.04 o -12 4 2 3101.76 2982.29 140.79 o -10 4 2 2730.23 2848.64 111.90 o -8 4 2 447.23 341.96 67.12 o -6 4 2 4601.22 5102.26 106.76 o -4 4 2 539.48 572.77 55.62 o -2 4 2 3656.44 3254.19 74.60 o 0 4 2 15017.69 14896.40 161.05 o 2 4 2 11057.82 9419.15 141.68 o 4 4 2 10640.67 9689.37 158.85 o 6 4 2 5511.06 5169.60 132.76 o 8 4 2 348.20 231.50 84.33 o 10 4 2 52.00 240.28 79.32 o 12 4 2 605.90 554.13 106.82 o 14 4 2 81.51 175.93 110.98 o -13 5 2 4811.69 5154.09 160.21 o -11 5 2 5538.09 5792.43 154.87 o -9 5 2 1749.25 2047.91 97.98 o -7 5 2 7240.59 6542.48 140.56 o -5 5 2 21894.77 22713.48 206.33 o -3 5 2 17335.95 15838.05 165.48 o -1 5 2 64.68 91.01 58.28 o 1 5 2 19552.53 21451.52 223.48 o 3 5 2 42655.03 41339.99 307.66 o 5 5 2 19255.80 19495.30 232.61 o 7 5 2 223.78 168.90 90.54 o 9 5 2 514.17 391.30 102.01 o 11 5 2 4060.50 3225.36 174.52 o 13 5 2 222.80 326.83 117.06 o -12 6 2 35.61 8.62 78.65 o -10 6 2 1271.42 1326.77 97.26 o -8 6 2 4239.95 4404.60 137.00 o -6 6 2 15298.46 15549.53 202.17 o -4 6 2 20306.77 20195.11 211.54 o -2 6 2 11392.35 10245.89 156.06 o 0 6 2 4386.40 4638.71 122.65 o 2 6 2 106.30 47.06 82.83 o 4 6 2 16.54 2.37 81.63 o 6 6 2 593.26 401.07 105.42 o 8 6 2 2148.71 2057.38 146.29 o 10 6 2 3481.76 2909.90 183.21 o 12 6 2 2448.02 2443.65 179.04 o -11 7 2 15.14 111.11 74.90 o -9 7 2 208.85 229.91 80.52 o -7 7 2 4271.66 3530.13 155.23 o -5 7 2 16289.55 16724.40 221.32 o -3 7 2 7705.75 7867.27 159.88 o -1 7 2 3420.01 3720.12 127.45 o 1 7 2 49.93 7.90 83.44 o 3 7 2 2724.31 2594.46 116.66 o 5 7 2 19.21 0.00 80.97 o 7 7 2 568.31 364.94 115.84 o 9 7 2 3751.84 3675.74 197.74 o 11 7 2 1710.55 1522.32 178.81 o -10 8 2 246.41 399.26 86.64 o -8 8 2 1761.61 1445.49 127.07 o -6 8 2 4869.36 5415.27 158.03 o -4 8 2 11852.14 11815.11 212.07 o -2 8 2 4737.65 5151.86 152.37 o 0 8 2 122.94 67.40 94.36 o 2 8 2 2851.07 3136.33 135.65 o 4 8 2 3419.97 3355.63 143.04 o 6 8 2 613.99 234.85 123.46 o 8 8 2 430.93 346.53 132.84 o 10 8 2 1785.44 1644.52 179.56 o -9 9 2 487.67 620.50 105.17 o -7 9 2 1143.92 1180.22 123.45 o -5 9 2 998.30 642.35 127.26 o -3 9 2 2344.18 2926.47 135.05 o -1 9 2 1174.15 628.36 163.21 o 1 9 2 1413.16 1343.42 169.13 o 3 9 2 1640.50 1598.24 167.55 o 5 9 2 1296.75 618.55 153.61 o 7 9 2 1945.75 1180.28 165.33 o -6 10 2 230.87 18.00 101.42 o -4 10 2 496.35 385.08 117.63 o -2 10 2 23.76 117.65 117.65 o 0 10 2 1891.96 1316.69 209.11 o 2 10 2 4470.93 5777.54 212.60 o 4 10 2 3606.15 4586.12 198.49 o -15 1 3 939.68 1288.35 137.80 o -13 1 3 540.36 520.80 108.51 o -11 1 3 3853.13 3774.39 128.53 o -9 1 3 28329.68 27738.93 238.01 o -7 1 3 87773.05 84563.30 342.98 o -5 1 3 83703.18 90367.78 293.09 o -3 1 3 3185.15 2888.84 57.33 o -1 1 3 12045.77 12074.86 84.80 o 1 1 3 25808.77 25351.50 151.80 o 3 1 3 9279.70 9779.04 121.57 o 5 1 3 16284.62 14827.99 185.98 o 7 1 3 39018.30 37745.84 305.25 o 9 1 3 27666.08 26245.93 282.95 o 11 1 3 9088.15 8377.12 188.49 o 13 1 3 615.21 536.91 96.55 o -16 2 3 3025.67 3452.83 183.36 o -14 2 3 5738.30 5999.12 180.62 o -12 2 3 5547.23 4999.44 148.76 o -10 2 3 1442.03 1234.47 89.50 o -8 2 3 5038.45 5422.56 115.54 o -6 2 3 280.62 209.38 61.57 o -4 2 3 136.78 123.25 40.36 o -2 2 3 49113.93 50885.82 195.29 o 0 2 3 119460.72 110238.51 296.16 o 2 2 3 74778.41 71051.97 281.98 o 4 2 3 22589.95 22802.04 191.13 o 6 2 3 1144.11 1079.44 81.86 o 8 2 3 599.66 726.80 89.30 o 10 2 3 635.51 725.89 95.01 o 12 2 3 588.69 480.33 105.46 o 14 2 3 742.78 388.88 117.04 o -15 3 3 836.07 789.95 131.12 o -13 3 3 1278.85 1431.84 116.53 o -11 3 3 334.09 368.44 83.76 o -9 3 3 3027.78 3084.42 101.05 o -7 3 3 6331.84 6844.34 116.72 o -5 3 3 4172.85 4579.83 86.77 o -3 3 3 1.31 21.29 37.84 o -1 3 3 10858.29 10196.37 108.47 o 1 3 3 19222.29 18366.86 158.42 o 3 3 3 2220.13 2228.77 77.80 o 5 3 3 0.22 69.43 58.59 o 7 3 3 4328.35 3270.69 134.52 o 9 3 3 2398.78 1932.40 116.75 o 11 3 3 353.45 283.09 93.56 o 13 3 3 155.64 298.29 102.62 o -14 4 3 5660.30 5931.99 174.64 o -12 4 3 6709.75 6560.90 171.52 o -10 4 3 26.98 139.04 68.29 o -8 4 3 3562.78 3794.74 109.19 o -6 4 3 10310.04 10217.50 143.29 o -4 4 3 2529.45 2806.56 76.14 o -2 4 3 35394.55 32458.45 208.14 o 0 4 3 133705.22 130372.98 449.50 o 2 4 3 87195.95 85521.77 385.84 o 4 4 3 17180.57 17005.65 194.14 o 6 4 3 449.65 224.62 81.45 o 8 4 3 6010.52 5614.52 148.98 o 10 4 3 788.98 617.38 96.62 o 12 4 3 4.81 102.33 102.33 o -13 5 3 1085.41 1231.39 110.00 o -11 5 3 4431.77 4576.59 146.10 o -9 5 3 5258.07 5735.14 140.13 o -7 5 3 11373.63 11098.04 183.14 o -5 5 3 16828.51 18251.29 185.51 o -3 5 3 6188.89 5991.51 112.49 o -1 5 3 8620.64 7982.10 129.94 o 1 5 3 5499.68 6302.64 135.07 o 3 5 3 1520.58 1686.50 91.71 o 5 5 3 4460.59 4693.89 135.46 o 7 5 3 5373.47 5727.97 159.27 o 9 5 3 2292.07 1664.47 142.25 o 11 5 3 3259.32 2913.33 172.57 o 13 5 3 846.03 770.96 135.26 o -12 6 3 3.02 49.60 81.40 o -10 6 3 859.84 1093.31 101.05 o -8 6 3 10104.48 10299.94 192.38 o -6 6 3 15885.94 16457.19 201.98 o -4 6 3 4252.43 3858.54 108.48 o -2 6 3 4429.56 3904.28 106.25 o 0 6 3 9625.09 9479.02 163.33 o 2 6 3 11272.58 10380.65 175.22 o 4 6 3 907.81 775.52 105.05 o 6 6 3 7349.08 7130.73 182.88 o 8 6 3 4201.54 4280.73 162.33 o 10 6 3 3621.85 2968.97 182.85 o 12 6 3 221.57 312.56 127.28 o -11 7 3 772.33 729.65 103.39 o -9 7 3 8125.45 7869.14 198.39 o -7 7 3 11518.08 12988.85 207.89 o -5 7 3 12002.80 11756.54 187.30 o -3 7 3 2709.31 2971.28 107.39 o -1 7 3 280.07 231.22 78.92 o 1 7 3 2196.93 2151.00 114.67 o 3 7 3 93.06 52.96 79.56 o 5 7 3 1202.59 820.70 137.72 o 7 7 3 4829.92 4961.75 170.26 o 9 7 3 5454.80 6037.67 202.64 o 11 7 3 1917.98 1597.44 175.27 o -10 8 3 2082.19 1949.35 135.45 o -8 8 3 4202.90 4159.83 180.51 o -6 8 3 7259.69 7994.81 172.35 o -4 8 3 5505.17 5880.79 153.53 o -2 8 3 1547.41 1908.45 109.74 o 0 8 3 1169.07 1244.69 141.91 o 2 8 3 749.00 365.61 124.48 o 4 8 3 3320.88 4033.98 152.52 o 6 8 3 3929.05 4113.23 165.12 o 8 8 3 3561.98 2347.68 213.34 o -9 9 3 315.76 156.05 101.98 o -7 9 3 2077.97 1603.59 142.73 o -5 9 3 138.95 142.93 93.61 o -3 9 3 190.55 128.95 100.90 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