# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' I in space group C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 717.35 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.7725 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 14.7667 _cell_length_b 11.9890 _cell_length_c 9.7419 _cell_angle_alpha 90.000 _cell_angle_beta 127.424 _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 0 350.16 335.27 15.78 o 4 0 0 108164.74 108400.48 1481.49 o 6 0 0 22613.13 22007.73 312.60 o 8 0 0 13.13 238.76 20.76 o 10 0 0 36378.96 36388.41 522.64 o 12 0 0 263.73 508.27 35.91 o 1 1 0 1512.01 1509.86 25.01 o 3 1 0 81694.48 77033.45 741.59 o 5 1 0 24844.48 23829.30 234.80 o 7 1 0 46071.61 46408.29 448.67 o 9 1 0 2514.89 2786.59 49.07 o 11 1 0 90.50 195.75 17.03 o 13 1 0 1378.31 1535.77 62.32 o 0 2 0 3042.92 3891.19 83.11 o 2 2 0 23840.65 23764.70 411.10 o 4 2 0 3980.75 4630.89 54.66 o 6 2 0 19015.94 20227.96 205.52 o 8 2 0 13744.14 13487.40 150.20 o 10 2 0 318.17 367.37 18.33 o 12 2 0 3194.72 3306.70 94.73 o 14 2 0 2.86 51.24 31.53 o 1 3 0 11612.96 12850.54 103.64 o 3 3 0 41670.53 41075.97 460.28 o 5 3 0 360.89 557.42 14.34 o 7 3 0 28393.50 27628.97 277.08 o 9 3 0 6015.78 6005.80 82.27 o 11 3 0 2277.22 2477.70 77.95 o 13 3 0 4143.17 4246.08 115.56 o 0 4 0 90739.68 85814.09 2023.36 o 2 4 0 37442.27 37274.50 546.29 o 4 4 0 27944.58 29395.14 292.19 o 6 4 0 3856.64 3663.63 51.26 o 8 4 0 1107.50 877.52 30.11 o 10 4 0 17239.88 16579.60 278.70 o 12 4 0 733.23 795.78 45.93 o 14 4 0 1570.05 1630.46 71.07 o 1 5 0 21958.67 21995.82 214.05 o 3 5 0 20929.04 19523.69 178.56 o 5 5 0 69359.58 66814.55 744.27 o 7 5 0 8276.75 8148.83 136.67 o 9 5 0 15362.25 16002.85 401.94 o 11 5 0 471.49 454.83 37.55 o 13 5 0 26.25 119.70 27.59 o 0 6 0 2112.10 1716.34 37.25 o 2 6 0 63415.16 61702.36 520.08 o 4 6 0 1982.04 2038.03 116.61 o 6 6 0 8963.99 10098.58 181.50 o 8 6 0 28501.44 26535.47 407.42 o 10 6 0 73.49 122.33 22.30 o 12 6 0 16558.92 15977.75 286.82 o 14 6 0 15.77 13.64 17.96 o 1 7 0 1649.18 2041.06 28.76 o 3 7 0 1262.73 1751.75 29.85 o 5 7 0 15395.55 14979.55 191.84 o 7 7 0 6.22 220.75 35.47 o 9 7 0 5129.20 4940.48 121.20 o 11 7 0 38.32 78.84 31.53 o 13 7 0 162.36 209.87 39.42 o 0 8 0 1481.67 1607.69 37.74 o 2 8 0 11335.52 10705.63 99.77 o 4 8 0 3620.17 4098.47 65.52 o 6 8 0 3961.50 4584.50 99.57 o 8 8 0 9739.87 9114.31 183.80 o 10 8 0 23.20 21.68 16.72 o 12 8 0 1934.39 1990.43 88.73 o 1 9 0 29198.75 28825.19 239.87 o 3 9 0 172.71 362.24 17.06 o 5 9 0 28173.75 27202.13 289.71 o 7 9 0 1506.89 2004.12 70.74 o 9 9 0 6530.54 6862.05 156.05 o 11 9 0 4185.10 3790.16 112.97 o 0 10 0 13126.62 13148.37 175.37 o 2 10 0 24778.57 25662.38 240.17 o 4 10 0 297.65 282.43 28.61 o 6 10 0 30.11 138.54 23.57 o 8 10 0 6714.84 6106.76 144.46 o 10 10 0 2492.47 2472.17 89.12 o 1 11 0 374.66 661.04 22.46 o 3 11 0 16543.55 16485.39 265.18 o 5 11 0 503.70 547.83 31.21 o 7 11 0 13350.54 13743.93 541.79 o 9 11 0 0.22 20.36 19.71 o 0 12 0 12993.32 13220.98 218.91 o 2 12 0 2364.85 2334.38 66.77 o 4 12 0 12951.43 13242.18 370.60 o 6 12 0 1607.11 1619.12 67.94 o 8 12 0 3444.40 3563.30 108.36 o 1 13 0 552.72 894.96 67.03 o 3 13 0 167.05 404.20 31.21 o 5 13 0 1760.87 1591.42 54.35 o 7 13 0 22.27 132.77 25.62 o 2 14 0 6.60 70.96 27.59 o 4 14 0 3129.21 3569.25 86.01 o 6 14 0 2459.80 2370.17 87.55 o 3 15 0 8500.93 8435.55 264.60 o -15 1 1 3522.81 3692.64 157.81 o -13 1 1 5085.12 5316.54 100.22 o -11 1 1 146.69 325.39 18.33 o -9 1 1 47530.95 47105.95 458.87 o -7 1 1 137.18 171.70 10.71 o -5 1 1 25555.14 24444.86 237.33 o -3 1 1 18385.05 20698.80 285.98 o -1 1 1 9153.91 10262.99 112.60 o 1 1 1 43500.07 43029.05 501.94 o 3 1 1 7384.54 7616.98 83.54 o 5 1 1 55270.31 56202.13 535.77 o 7 1 1 2158.19 2745.51 47.09 o 9 1 1 1304.92 1681.51 39.76 o 11 1 1 13597.72 13778.93 195.49 o -14 2 1 1202.04 1266.88 70.98 o -12 2 1 19576.81 19297.67 298.47 o -10 2 1 462.53 652.32 22.72 o -8 2 1 13204.21 13071.46 142.81 o -6 2 1 55855.77 56561.07 624.72 o -4 2 1 17818.90 16904.93 193.31 o -2 2 1 156379.53 151745.66 2050.79 o 0 2 1 1701.24 1558.15 41.35 o 2 2 1 38757.22 39784.45 662.91 o 4 2 1 86427.26 86906.80 1607.75 o 6 2 1 2765.45 2363.50 41.08 o 8 2 1 58900.56 59338.93 790.94 o 10 2 1 4190.45 4433.72 84.48 o 12 2 1 7122.36 7560.79 217.18 o -15 3 1 30.78 55.19 31.53 o -13 3 1 691.52 629.47 41.54 o -11 3 1 5924.38 6019.84 102.22 o -9 3 1 14039.59 12992.96 171.57 o -7 3 1 50018.73 48016.04 460.54 o -5 3 1 18927.75 17647.30 206.66 o -3 3 1 2484.83 2082.01 31.58 o -1 3 1 32608.07 32896.08 279.71 o 1 3 1 126997.09 126733.23 1442.62 o 3 3 1 54577.07 52109.34 721.54 o 5 3 1 28780.29 28348.84 283.45 o 7 3 1 2305.21 2617.06 45.21 o 9 3 1 211.07 173.91 17.92 o 11 3 1 2454.11 2243.49 77.95 o 13 3 1 4408.02 4697.14 125.46 o -14 4 1 3717.70 3821.85 109.96 o -12 4 1 74.36 240.48 30.28 o -10 4 1 6844.85 6567.43 106.21 o -8 4 1 13717.02 14178.77 182.15 o -6 4 1 119.60 224.23 16.61 o -4 4 1 119943.09 112093.83 1363.07 o -2 4 1 29.58 116.36 15.35 o 0 4 1 108239.73 109396.56 1567.83 o 2 4 1 566.29 602.68 20.17 o 4 4 1 4015.43 4538.50 52.62 o 6 4 1 27402.97 26248.34 266.09 o 8 4 1 45.28 206.96 20.90 o 10 4 1 10739.72 11015.26 294.51 o 12 4 1 769.83 778.85 92.65 o -15 5 1 2138.56 2186.33 85.02 o -13 5 1 1305.66 1233.91 59.90 o -11 5 1 3580.96 3501.12 97.54 o -9 5 1 3797.73 3729.94 69.67 o -7 5 1 6819.25 6917.49 134.05 o -5 5 1 24932.01 24717.09 328.21 o -3 5 1 33386.56 35385.72 445.22 o -1 5 1 47057.92 50882.22 394.17 o 1 5 1 24184.66 25022.52 200.45 o 3 5 1 18196.75 18807.12 174.25 o 5 5 1 4542.65 4760.87 56.93 o 7 5 1 12386.98 12325.69 216.76 o 9 5 1 2332.24 2186.48 73.88 o 11 5 1 5882.98 5557.59 138.15 o 13 5 1 1046.19 1169.81 86.74 o -14 6 1 2006.41 1829.90 76.65 o -12 6 1 1137.02 1214.48 82.81 o -10 6 1 4728.34 4349.33 155.91 o -8 6 1 12.50 403.39 84.75 o -6 6 1 3706.54 4303.57 96.03 o -4 6 1 16279.11 16612.61 157.32 o -2 6 1 5504.56 4664.78 81.91 o 0 6 1 19700.41 21100.64 189.40 o 2 6 1 575.35 908.14 19.20 o 4 6 1 1169.22 1208.43 23.99 o 6 6 1 18832.66 17552.20 293.49 o 8 6 1 3815.29 3912.40 193.37 o 10 6 1 2629.47 2767.32 175.54 o 12 6 1 110.20 129.53 26.37 o -13 7 1 629.17 697.10 57.17 o -11 7 1 10488.00 10193.58 202.60 o -9 7 1 291.70 591.46 74.91 o -7 7 1 53999.22 51998.23 735.21 o -5 7 1 585.93 494.03 22.53 o -3 7 1 10557.66 9589.42 89.68 o -1 7 1 55071.50 55647.98 435.81 o 1 7 1 6436.65 6156.90 62.06 o 3 7 1 111366.13 108409.48 926.64 o 5 7 1 141.60 617.62 39.64 o 7 7 1 12721.70 12978.55 232.00 o 9 7 1 5083.49 4729.19 195.38 o 11 7 1 149.04 182.94 29.17 o -12 8 1 47.93 171.94 116.29 o -10 8 1 4972.01 4417.47 115.59 o -8 8 1 5733.06 5959.33 181.63 o -6 8 1 1213.39 1413.02 39.83 o -4 8 1 65492.49 64900.97 631.72 o -2 8 1 15642.33 15244.47 134.92 o 0 8 1 51446.25 50018.23 654.31 o 2 8 1 602.31 634.52 15.17 o 4 8 1 218.94 447.14 24.01 o 6 8 1 17604.60 16140.36 223.07 o 8 8 1 1030.98 1240.01 57.11 o 10 8 1 11598.70 11862.45 233.27 o 12 8 1 0.73 55.19 31.53 o -13 9 1 488.32 619.13 61.11 o -11 9 1 2311.34 2271.08 83.53 o -9 9 1 3751.08 3844.18 107.17 o -7 9 1 2917.77 2894.44 64.30 o -5 9 1 411.16 464.82 26.06 o -3 9 1 785.66 1197.93 29.39 o -1 9 1 69.95 418.96 21.77 o 1 9 1 6348.89 6371.57 68.43 o 3 9 1 7102.94 6750.98 142.36 o 5 9 1 9956.18 10413.41 202.25 o 7 9 1 2077.16 2327.98 79.16 o 9 9 1 202.24 325.48 36.94 o 11 9 1 455.19 402.97 43.14 o -12 10 1 1975.14 1928.32 79.44 o -10 10 1 5866.37 5721.87 143.24 o -8 10 1 2073.44 2121.54 76.36 o -6 10 1 7826.05 8001.05 127.46 o -4 10 1 8416.51 8483.42 113.20 o -2 10 1 4911.83 4799.51 63.78 o 0 10 1 7453.72 7557.10 80.23 o 2 10 1 10414.52 10937.16 160.18 o 4 10 1 2208.72 2397.91 62.06 o 6 10 1 6456.59 6435.69 119.72 o 8 10 1 4327.68 4175.19 183.49 o 10 10 1 786.96 906.74 59.14 o -11 11 1 3242.22 3429.15 109.94 o -9 11 1 65.38 99.33 22.60 o -7 11 1 11595.74 11329.79 217.19 o -5 11 1 1092.98 1136.69 34.36 o -3 11 1 2635.18 2910.30 48.05 o -1 11 1 7233.56 7630.56 90.49 o 1 11 1 18.86 39.42 12.44 o 3 11 1 18376.52 17712.21 249.34 o 5 11 1 163.73 453.46 29.96 o 7 11 1 2447.76 2596.35 88.73 o 9 11 1 4257.18 4185.36 123.94 o -10 12 1 49.48 81.39 23.57 o -8 12 1 63.35 47.30 18.92 o -6 12 1 4918.76 5529.88 132.56 o -4 12 1 3784.66 4329.85 95.52 o -2 12 1 11126.37 12022.36 149.66 o 0 12 1 3128.60 3133.58 83.13 o 2 12 1 801.08 963.40 46.79 o 4 12 1 1264.81 1247.87 46.78 o 6 12 1 2167.42 2070.52 63.44 o 8 12 1 4316.99 4501.40 127.97 o -9 13 1 8682.56 9311.15 202.94 o -7 13 1 74.43 208.93 51.24 o -5 13 1 12263.99 11816.84 225.51 o -3 13 1 4913.97 4852.45 98.51 o -1 13 1 946.33 622.98 55.21 o 1 13 1 18988.09 19018.24 310.22 o 3 13 1 120.52 229.57 24.83 o 5 13 1 10708.07 11468.61 217.64 o 7 13 1 586.68 389.04 57.17 o -6 14 1 2939.26 3566.38 161.73 o -4 14 1 47.75 47.86 18.92 o -2 14 1 6330.38 7054.64 217.13 o 0 14 1 248.46 303.55 51.24 o 2 14 1 2532.43 3008.76 91.53 o 4 14 1 1066.82 1033.12 46.13 o 1 15 1 117.50 177.40 43.36 o -16 0 2 682.04 461.28 63.09 o -14 0 2 10566.44 10810.04 288.53 o -12 0 2 3194.77 3161.63 82.86 o -10 0 2 1618.45 1715.00 48.74 o -8 0 2 85195.02 87598.46 1163.51 o -6 0 2 15735.42 14081.56 203.80 o -4 0 2 514591.47 549059.00 11634.52 o -2 0 2 5430.66 7906.90 162.75 o 0 0 2 15523.62 15231.07 203.55 o 2 0 2 104470.65 104298.08 1437.97 o 4 0 2 1814.78 1613.63 78.91 o 6 0 2 92343.46 93154.20 2488.01 o 8 0 2 1502.90 1796.99 58.37 o 10 0 2 14522.54 14936.74 360.06 o -15 1 2 390.59 383.88 63.08 o -13 1 2 1974.25 1849.17 51.48 o -11 1 2 21230.69 21283.26 256.62 o -9 1 2 1053.57 891.28 23.54 o -7 1 2 19507.04 18917.83 222.00 o -5 1 2 13603.34 14606.91 168.56 o -3 1 2 47806.29 52456.87 588.57 o -1 1 2 95887.14 96842.46 1177.54 o 1 1 2 54073.34 55640.27 469.89 o 3 1 2 49401.66 48664.30 463.20 o 5 1 2 279.70 348.02 22.51 o 7 1 2 1024.43 936.06 63.75 o 9 1 2 8569.53 8781.28 136.72 o 11 1 2 1398.90 1766.28 63.95 o -16 2 2 1272.75 1356.42 94.64 o -14 2 2 10.47 55.98 14.30 o -12 2 2 1667.81 1601.83 45.42 o -10 2 2 8024.80 8041.51 117.63 o -8 2 2 189.14 138.50 12.44 o -6 2 2 3858.42 3791.45 65.48 o -4 2 2 312.40 508.62 13.69 o -2 2 2 22210.82 22183.64 210.42 o 0 2 2 16294.40 17286.17 199.79 o 2 2 2 21449.26 23447.56 261.40 o 4 2 2 44079.71 44114.56 547.61 o 6 2 2 811.41 853.86 25.40 o 8 2 2 5430.59 5662.50 113.70 o 10 2 2 165.49 220.75 45.53 o 12 2 2 618.89 662.34 59.14 o -15 3 2 1556.78 1438.29 63.96 o -13 3 2 2410.78 2488.05 62.81 o -11 3 2 12804.10 12519.51 172.57 o -9 3 2 1880.11 1959.45 45.79 o -7 3 2 12370.01 12318.49 184.50 o -5 3 2 29512.80 30977.89 427.48 o -3 3 2 4642.40 5065.95 63.60 o -1 3 2 85911.38 85708.18 736.43 o 1 3 2 120.42 844.17 27.25 o 3 3 2 32883.21 32915.98 353.40 o 5 3 2 11111.65 11333.80 129.58 o 7 3 2 1721.95 2115.81 50.95 o 9 3 2 7245.83 7494.36 123.90 o 11 3 2 1526.22 1843.62 72.34 o -16 4 2 134.65 201.05 51.24 o -14 4 2 4491.78 4601.77 121.36 o -12 4 2 649.96 690.85 31.39 o -10 4 2 51.87 157.91 27.92 o -8 4 2 38290.83 38699.04 549.65 o -6 4 2 13050.73 12552.91 197.64 o -4 4 2 74473.15 73880.84 808.83 o -2 4 2 4441.77 4266.71 46.26 o 0 4 2 5435.36 5907.73 53.57 o 2 4 2 25489.54 26080.42 287.48 o 4 4 2 15894.76 14891.54 164.34 o 6 4 2 28137.60 28256.63 341.11 o 8 4 2 971.18 1486.12 85.41 o 10 4 2 694.62 861.26 48.72 o 12 4 2 2178.00 2028.82 86.77 o -15 5 2 66.79 57.16 22.30 o -13 5 2 9689.18 9454.62 192.80 o -11 5 2 2920.20 2824.30 67.08 o -9 5 2 26631.31 25623.78 307.61 o -7 5 2 324.69 190.97 20.77 o -5 5 2 912.77 846.52 31.98 o -3 5 2 68253.66 69962.46 594.13 o -1 5 2 34266.42 32968.98 290.47 o 1 5 2 78297.15 77523.89 644.07 o 3 5 2 4114.29 4038.67 49.62 o 5 5 2 5945.22 6579.62 89.70 o 7 5 2 8570.81 8047.03 124.90 o 9 5 2 3990.93 3905.68 108.82 o 11 5 2 12256.84 12704.63 428.90 o -14 6 2 561.23 501.43 47.14 o -12 6 2 6328.63 6030.21 157.94 o -10 6 2 15929.09 15632.31 209.22 o -8 6 2 168.52 180.41 29.56 o -6 6 2 63458.32 59868.89 1327.07 o -4 6 2 374.74 739.72 18.82 o -2 6 2 51089.53 48430.28 479.12 o 0 6 2 19247.31 19879.32 331.89 o 2 6 2 327.43 976.18 31.86 o 4 6 2 59506.74 57845.69 568.39 o 6 6 2 2834.52 2872.29 83.69 o 8 6 2 24797.49 25096.93 456.28 o 10 6 2 361.71 342.38 39.02 o -15 7 2 0.17 23.04 17.96 o -13 7 2 2335.58 2171.55 80.88 o -11 7 2 18.71 13.80 13.94 o -9 7 2 3826.83 3463.23 93.20 o -7 7 2 830.64 1290.80 49.95 o -5 7 2 126.76 591.93 24.01 o -3 7 2 2788.60 2664.01 52.95 o -1 7 2 867.68 1001.56 24.69 o 1 7 2 23405.60 23308.45 215.26 o 3 7 2 218.63 439.12 21.41 o 5 7 2 4733.78 4494.18 87.88 o 7 7 2 903.03 893.19 47.39 o 9 7 2 6.32 108.21 23.57 o 11 7 2 1124.34 1108.87 61.34 o -14 8 2 0.86 11.82 16.72 o -12 8 2 3733.95 3490.09 105.91 o -10 8 2 7027.89 6890.56 151.72 o -8 8 2 4304.10 4048.03 102.81 o -6 8 2 14268.58 13799.43 185.53 o -4 8 2 2641.59 2818.15 42.50 o -2 8 2 6901.86 6904.05 135.48 o 0 8 2 4551.23 4948.97 85.87 o 2 8 2 1210.09 1512.85 41.97 o 4 8 2 16358.85 15210.77 210.75 o 6 8 2 17.17 158.32 19.63 o 8 8 2 1514.02 1696.10 71.07 o 10 8 2 2853.27 2950.62 100.41 o -13 9 2 5787.85 5537.35 145.05 o -11 9 2 702.65 833.86 57.17 o -9 9 2 12033.44 11308.19 240.94 o -7 9 2 1471.33 1778.35 48.90 o -5 9 2 7670.67 7398.96 114.97 o -3 9 2 32121.79 32563.35 294.22 o -1 9 2 382.42 427.76 14.40 o 1 9 2 29075.16 28319.94 296.98 o 3 9 2 4.71 406.28 33.10 o 5 9 2 3144.94 3383.56 77.87 o 7 9 2 18230.76 16835.73 297.70 o 9 9 2 69.73 110.79 25.08 o -12 10 2 991.45 958.90 65.06 o -10 10 2 1669.14 1844.74 73.54 o -8 10 2 501.59 677.31 33.64 o -6 10 2 21103.01 21638.89 277.17 o -4 10 2 10103.97 10009.27 110.54 o -2 10 2 6233.32 6124.22 75.20 o 0 10 2 5061.15 5221.80 79.19 o 2 10 2 1933.09 1802.95 51.20 o 4 10 2 19934.68 19345.87 497.70 o 6 10 2 3905.02 4051.45 137.84 o 8 10 2 5194.79 5407.97 141.99 o -11 11 2 5561.93 5442.09 140.42 o -9 11 2 57.31 103.52 23.57 o -7 11 2 3616.02 3676.23 92.74 o -5 11 2 2726.81 3496.68 80.31 o -3 11 2 739.45 917.08 29.24 o -1 11 2 24121.58 24830.30 308.25 o 1 11 2 479.46 549.96 31.12 o 3 11 2 14779.29 15091.66 227.62 o 5 11 2 746.33 656.29 34.57 o 7 11 2 217.58 366.06 51.24 o -10 12 2 440.56 381.32 41.53 o -8 12 2 7121.36 7142.80 160.79 o -6 12 2 1607.20 1520.38 48.54 o -4 12 2 9034.29 9374.86 150.42 o -2 12 2 2966.77 3204.46 69.67 o 0 12 2 11907.45 11992.56 213.54 o 2 12 2 4664.25 4662.18 96.87 o 4 12 2 2368.72 2252.28 66.41 o 6 12 2 7342.34 7563.83 142.35 o -9 13 2 1694.42 1723.76 72.91 o -7 13 2 3.57 291.03 34.09 o -5 13 2 475.49 694.08 44.34 o -3 13 2 1337.61 1429.42 47.37 o -1 13 2 51.08 110.01 23.57 o 1 13 2 983.95 939.85 59.15 o 3 13 2 380.93 591.39 35.84 o 5 13 2 435.12 631.85 36.86 o -6 14 2 37.03 134.03 43.36 o -4 14 2 6988.22 7183.45 163.16 o -2 14 2 473.52 701.75 63.08 o 0 14 2 1149.30 1318.08 63.09 o 2 14 2 6496.09 6516.79 213.18 o 4 14 2 263.67 296.41 30.70 o -3 15 2 209.30 134.03 35.48 o -1 15 2 12277.21 12881.44 351.77 o 1 15 2 1.99 40.93 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