# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' c2c in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 371.82 _exptl_crystal_F_000 860.00 _reflns_d_resolution_high 0.8405 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 11.3126 _cell_length_b 12.2723 _cell_length_c 14.2645 _cell_angle_alpha 90.000 _cell_angle_beta 113.201 _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 6 0 0 29055.85 30221.65 1506.45 o 8 0 0 4078.40 4180.20 221.01 o 10 0 0 611.51 777.36 139.72 o 12 0 0 402.58 570.32 160.04 o 3 1 0 5512.05 6540.69 400.75 o 5 1 0 3904.39 3503.59 144.17 o 7 1 0 13804.50 14238.54 435.71 o 9 1 0 151.05 83.02 82.00 o 11 1 0 7.58 79.29 220.38 o 0 2 0 58980.43 60626.21 1207.95 o 2 2 0 7180.09 6406.84 285.79 o 4 2 0 3255.16 2762.67 116.86 o 6 2 0 5315.14 5186.19 237.53 o 8 2 0 1148.15 1393.40 121.94 o 10 2 0 736.88 929.78 129.56 o 12 2 0 365.35 250.23 163.85 o 3 3 0 57276.27 58441.49 1679.19 o 5 3 0 5404.63 5136.65 214.66 o 7 3 0 95.31 151.15 87.64 o 9 3 0 2558.89 2654.70 170.21 o 11 3 0 1058.25 1149.52 161.31 o 0 4 0 19113.84 23708.11 1120.31 o 2 4 0 11798.50 12853.06 542.37 o 4 4 0 29120.23 30075.58 1412.45 o 6 4 0 886.33 955.18 100.35 o 8 4 0 20.99 82.56 100.35 o 10 4 0 3968.81 4077.31 222.28 o 1 5 0 29.71 65.39 45.70 o 3 5 0 33823.57 34211.32 1553.44 o 5 5 0 6096.13 5564.71 270.55 o 7 5 0 70.41 -31.75 100.35 o 9 5 0 2987.69 3209.77 187.99 o 11 5 0 1290.68 1492.47 167.67 o 0 6 0 6314.00 6682.47 313.74 o 2 6 0 7763.31 7802.78 344.22 o 4 6 0 2305.23 2172.03 125.75 o 6 6 0 187.44 311.20 92.72 o 8 6 0 175.72 218.47 125.75 o 10 6 0 139.98 485.21 132.10 o 1 7 0 11428.88 11185.96 382.17 o 3 7 0 134.43 185.45 95.26 o 5 7 0 3591.99 3504.46 208.31 o 7 7 0 9706.81 9460.38 454.73 o 9 7 0 202.00 280.71 138.45 o 0 8 0 23429.46 23902.45 962.80 o 2 8 0 1295.76 1384.51 121.94 o 4 8 0 939.87 1150.79 128.29 o 6 8 0 3900.06 3898.22 200.69 o 8 8 0 1860.65 1858.29 185.45 o 10 8 0 202.30 369.63 147.34 o 1 9 0 7986.81 7931.38 288.79 o 3 9 0 338.97 309.93 114.32 o 5 9 0 1159.19 1098.72 144.80 o 7 9 0 4453.74 4671.76 238.80 o 9 9 0 63.77 334.06 138.45 o 0 10 0 1335.08 1426.42 153.69 o 2 10 0 3035.68 2918.90 184.18 o 4 10 0 2031.46 2473.06 163.85 o 6 10 0 331.14 445.84 139.72 o 8 10 0 408.05 539.83 151.15 o 1 11 0 5.27 23.45 91.98 o 3 11 0 3059.24 2306.67 238.80 o 5 11 0 680.04 917.08 147.34 o 7 11 0 53.25 110.51 132.10 o 0 12 0 750.05 683.36 149.88 o 2 12 0 2839.86 2833.80 199.42 o 4 12 0 5420.84 5118.87 266.74 o 6 12 0 142.31 106.70 148.61 o 1 13 0 8.77 56.62 127.65 o 3 13 0 2166.73 1977.69 209.58 o 5 13 0 702.90 703.69 172.75 o 0 14 0 524.14 638.91 187.99 o 2 14 0 316.38 62.24 176.56 o -11 1 1 11.57 44.71 140.99 o -9 1 1 84.13 338.65 161.95 o -7 1 1 0.10 15.77 90.82 o -5 1 1 14.19 11.38 43.08 o -3 1 1 292.00 356.11 40.68 o -1 1 1 146.95 186.10 19.16 o 1 1 1 163.18 136.75 21.48 o 3 1 1 387.44 368.80 41.58 o 5 1 1 2158.05 2067.27 98.44 o 7 1 1 0.57 -63.32 63.32 o 9 1 1 512.99 569.31 85.31 o 11 1 1 31.90 129.03 91.00 o -12 2 1 2.43 100.35 138.45 o -10 2 1 5.87 189.26 105.43 o -8 2 1 72.25 99.07 92.72 o -6 2 1 691.68 683.36 87.64 o -4 2 1 0.00 7.62 54.62 o 0 2 1 63.12 38.39 34.57 o 2 2 1 4495.35 4417.72 200.69 o 4 2 1 28.92 115.59 58.43 o 6 2 1 312.65 298.49 81.29 o 8 2 1 613.08 529.67 116.86 o 10 2 1 5.98 -60.97 121.94 o -11 3 1 5.31 95.26 133.37 o -9 3 1 836.74 571.59 125.75 o -7 3 1 74.35 58.43 78.75 o -5 3 1 48.67 92.72 63.51 o -3 3 1 1218.35 1378.16 81.29 o -1 3 1 127.70 65.49 72.40 o 3 3 1 1227.25 1472.15 78.75 o 5 3 1 500.56 520.78 77.48 o 7 3 1 107.35 72.40 90.18 o 9 3 1 463.77 403.92 124.48 o 11 3 1 49.20 34.30 135.91 o -12 4 1 0.76 -154.96 154.96 o -10 4 1 56.80 118.13 124.48 o -8 4 1 936.75 1111.42 121.94 o -6 4 1 60.22 39.38 77.48 o -4 4 1 32.54 107.97 71.13 o -2 4 1 2035.51 2114.87 109.24 o 0 4 1 409.08 403.93 51.64 o 2 4 1 2761.81 2879.52 114.32 o 4 4 1 605.43 563.96 85.10 o 6 4 1 24.05 140.99 80.02 o 8 4 1 20.39 111.78 104.16 o 10 4 1 0.00 -27.94 139.72 o -11 5 1 15.43 -6.35 132.10 o -9 5 1 188.82 160.04 120.67 o -7 5 1 15.68 115.59 81.29 o -5 5 1 667.31 605.88 97.80 o -3 5 1 801.81 905.65 92.72 o -1 5 1 79.50 91.20 134.01 o 3 5 1 573.88 542.37 80.02 o 5 5 1 1456.64 1464.53 110.51 o 7 5 1 976.26 927.24 127.02 o 9 5 1 282.87 213.39 130.83 o 11 5 1 35.29 -54.62 137.18 o -10 6 1 0.00 266.74 121.94 o -8 6 1 154.61 209.58 114.32 o -6 6 1 1048.79 1158.41 119.40 o -4 6 1 10.65 -5.08 82.56 o -2 6 1 4769.24 5864.47 251.50 o 0 6 1 95.21 173.48 151.79 o 2 6 1 972.89 1107.61 99.07 o 4 6 1 266.69 264.20 90.18 o 6 6 1 1215.21 1253.68 125.75 o 8 6 1 155.16 250.23 121.94 o 10 6 1 13.66 -13.97 135.91 o -11 7 1 35.72 41.92 149.88 o -9 7 1 109.94 139.72 125.75 o -7 7 1 28.40 43.19 120.67 o -5 7 1 18.86 201.96 91.45 o -3 7 1 0.03 176.56 85.10 o -1 7 1 10.40 120.45 64.21 o 1 7 1 2585.11 3225.01 153.69 o 3 7 1 216.74 209.58 91.45 o 5 7 1 161.55 196.88 110.51 o 7 7 1 507.47 251.50 135.91 o 9 7 1 137.01 82.56 142.26 o -10 8 1 8.19 -152.42 152.42 o -8 8 1 12.76 -133.37 133.37 o -6 8 1 280.18 83.83 118.13 o -4 8 1 8.36 -59.70 105.43 o -2 8 1 89.90 67.32 100.35 o 0 8 1 144.31 215.70 104.79 o 2 8 1 62.14 5.08 96.53 o 4 8 1 3.23 -35.57 101.62 o 6 8 1 28.63 101.62 110.51 o 8 8 1 0.04 34.30 128.29 o 10 8 1 16.92 -156.23 156.23 o -9 9 1 2.12 -162.58 162.58 o -7 9 1 85.27 -137.18 137.18 o -5 9 1 37.92 -29.21 118.13 o -3 9 1 1.98 -49.54 107.97 o -1 9 1 88.55 109.35 78.49 o 1 9 1 1149.77 1253.76 94.73 o 3 9 1 56.63 29.21 105.43 o 5 9 1 207.53 279.44 114.32 o 7 9 1 43.53 76.21 132.10 o 9 9 1 116.41 -83.83 158.77 o -8 10 1 12.69 -1.27 146.07 o -6 10 1 247.69 111.78 147.34 o -4 10 1 35.33 -67.32 128.29 o -2 10 1 2208.40 1760.48 177.83 o 0 10 1 639.36 636.95 98.20 o 2 10 1 14.97 -12.70 121.94 o 4 10 1 956.03 936.13 147.34 o 6 10 1 405.09 237.53 142.26 o 8 10 1 93.77 105.43 158.77 o -7 11 1 13.49 127.02 149.88 o -5 11 1 4.44 295.95 135.91 o -3 11 1 64.14 47.00 134.64 o -1 11 1 49.81 -90.18 90.18 o 1 11 1 991.61 1041.88 228.63 o 3 11 1 60.69 -47.00 140.99 o 5 11 1 34.95 87.64 127.02 o 7 11 1 73.74 83.83 153.69 o -6 12 1 28.86 -154.96 154.96 o -4 12 1 1.95 -82.56 153.69 o -2 12 1 52.12 -29.21 125.75 o 0 12 1 6.32 -142.26 142.26 o 2 12 1 58.16 110.51 149.88 o 4 12 1 59.31 156.23 158.77 o 6 12 1 8.57 148.61 140.99 o -5 13 1 61.27 -34.30 154.96 o -3 13 1 14.82 66.05 160.04 o -1 13 1 0.67 -75.27 102.84 o 1 13 1 106.19 124.94 99.17 o 3 13 1 33.37 -74.94 170.21 o 5 13 1 67.64 -59.70 151.15 o -2 14 1 156.44 409.00 171.48 o 0 14 1 4.27 -116.75 116.75 o 2 14 1 152.32 228.63 157.50 o -12 0 2 41.18 195.61 129.56 o -10 0 2 64.44 43.19 113.05 o -8 0 2 10044.33 9889.71 410.27 o -6 0 2 967.03 976.78 85.10 o -4 0 2 13564.84 14108.01 541.10 o -2 0 2 38136.50 38443.60 981.86 o 0 0 2 45712.55 51299.66 822.13 o 4 0 2 10741.37 9889.71 388.68 o 6 0 2 20465.55 18140.87 735.44 o 8 0 2 1040.47 1183.82 124.48 o 10 0 2 146.96 217.20 111.78 o -11 1 2 167.53 92.62 86.17 o -9 1 2 1754.51 2020.90 101.94 o -7 1 2 14206.84 13453.78 400.41 o -5 1 2 8684.35 7910.81 245.92 o -1 1 2 25231.86 26994.01 503.99 o 1 1 2 25597.20 25590.09 639.42 o 3 1 2 2159.45 2576.87 81.93 o 5 1 2 1604.90 1389.86 121.94 o 7 1 2 4877.25 4667.56 181.64 o 9 1 2 36.19 73.04 90.82 o 11 1 2 286.42 471.70 117.49 o -12 2 2 411.52 628.74 146.07 o -10 2 2 1600.33 1543.28 152.42 o -8 2 2 3467.74 3430.79 214.66 o -6 2 2 2300.04 2023.41 106.70 o -4 2 2 4442.04 4201.79 195.61 o -2 2 2 14454.08 14017.83 490.29 o 0 2 2 3408.58 3657.03 120.60 o 2 2 2 11725.52 10157.72 414.08 o 4 2 2 9415.60 8916.74 389.95 o 6 2 2 1403.87 1483.58 118.13 o 8 2 2 697.35 688.44 125.75 o 10 2 2 162.90 200.69 142.26 o -11 3 2 1709.76 1719.84 184.18 o -9 3 2 203.27 384.87 101.62 o -7 3 2 1121.30 1202.87 106.70 o -5 3 2 16715.98 16106.02 628.74 o -3 3 2 29302.72 28005.17 1178.74 o 1 3 2 7959.96 8503.85 509.98 o 3 3 2 22454.19 23549.34 812.92 o 5 3 2 1045.00 896.75 88.91 o 7 3 2 967.77 826.89 119.40 o 9 3 2 3466.05 3475.24 204.50 o 11 3 2 348.46 575.40 153.69 o -12 4 2 1045.64 1186.36 177.83 o -10 4 2 5033.30 4825.46 223.55 o -8 4 2 6.06 -68.59 96.53 o -6 4 2 1422.31 1248.60 107.97 o -4 4 2 29024.08 27206.22 1324.81 o -2 4 2 758.25 736.71 74.94 o 2 4 2 37068.37 39453.40 1583.93 o 4 4 2 13201.58 13015.65 532.21 o 6 4 2 1138.11 1205.41 114.32 o 8 4 2 604.69 829.43 135.91 o 10 4 2 1368.55 1368.00 175.29 o -11 5 2 1640.51 1515.34 186.72 o -9 5 2 416.82 76.21 134.64 o -7 5 2 8.45 -63.51 99.07 o -5 5 2 14152.00 13664.71 557.61 o -3 5 2 24379.97 26792.14 945.02 o -1 5 2 453.01 198.32 73.67 o 1 5 2 665.22 568.70 61.95 o 3 5 2 9415.95 9263.50 444.57 o 5 5 2 685.25 689.71 92.72 o 7 5 2 89.64 64.78 101.62 o 9 5 2 2158.31 2058.98 189.26 o -10 6 2 352.83 466.16 137.18 o -8 6 2 640.53 674.47 134.64 o -6 6 2 2027.13 2031.04 139.72 o -4 6 2 712.11 614.77 96.53 o -2 6 2 1440.46 1233.36 109.24 o 0 6 2 9165.73 9750.64 300.85 o 2 6 2 7328.33 8150.81 387.41 o 4 6 2 5185.87 5296.70 293.41 o 6 6 2 2197.67 2075.49 162.58 o 8 6 2 433.63 575.40 148.61 o 10 6 2 227.55 242.61 152.42 o -11 7 2 50.93 -151.15 151.15 o -9 7 2 756.13 675.74 154.96 o -7 7 2 8156.79 8207.97 353.11 o -5 7 2 308.95 116.86 92.72 o -3 7 2 767.86 707.50 101.62 o -1 7 2 22867.91 25434.15 706.85 o 1 7 2 1843.64 1735.52 89.34 o 3 7 2 216.33 221.01 106.70 o 5 7 2 4192.23 3794.06 176.56 o 7 7 2 1454.59 1630.93 156.23 o 9 7 2 5.22 55.89 137.18 o -10 8 2 90.47 201.96 132.10 o -8 8 2 3790.30 3886.78 215.93 o -6 8 2 4018.68 4448.21 195.61 o -4 8 2 924.45 951.37 133.37 o -2 8 2 3299.38 3466.35 203.23 o 0 8 2 18135.81 19125.30 547.14 o 2 8 2 18.65 -24.13 95.26 o 4 8 2 83.39 16.51 110.51 o 6 8 2 6356.65 6425.90 335.33 o 8 8 2 229.81 30.48 144.80 o -9 9 2 485.88 436.95 151.15 o -7 9 2 4003.69 3876.62 217.20 o -5 9 2 34.74 -34.30 115.59 o -3 9 2 549.05 515.70 123.21 o -1 9 2 11525.56 11894.49 401.20 o 1 9 2 1488.09 1367.45 223.55 o 3 9 2 14.88 2.54 116.86 o 5 9 2 2343.78 2189.81 175.29 o 7 9 2 1306.03 1554.71 172.75 o 9 9 2 1.76 -50.81 148.61 o -8 10 2 289.17 256.58 149.88 o -6 10 2 654.52 515.70 152.42 o -4 10 2 885.49 901.84 139.72 o -2 10 2 203.20 140.99 121.94 o 0 10 2 2282.16 2270.96 124.81 o 2 10 2 3425.52 3399.03 208.31 o 4 10 2 741.61 845.95 147.34 o 6 10 2 692.55 744.33 157.50 o 8 10 2 380.09 -6.35 176.56 o -7 11 2 5.18 120.67 111.78 o -5 11 2 2580.18 2561.98 199.42 o -3 11 2 5778.23 5529.14 299.77 o -1 11 2 27.94 -15.24 92.51 o 1 11 2 113.46 182.79 160.04 o 3 11 2 2343.14 2487.03 193.07 o 5 11 2 18.10 187.99 146.07 o 7 11 2 20.47 59.70 160.04 o -6 12 2 48.72 -124.48 157.50 o -4 12 2 4067.03 3955.37 245.15 o -2 12 2 11.48 -74.94 138.45 o 0 12 2 33.26 -27.44 140.99 o 2 12 2 5096.18 5018.52 257.85 o 4 12 2 1385.90 1337.51 182.91 o 6 12 2 71.05 -26.67 162.58 o -5 13 2 784.87 646.53 167.67 o -3 13 2 1586.73 1472.15 214.66 o -1 13 2 3.22 136.48 102.60 o 1 13 2 227.44 228.30 255.94 o 3 13 2 1987.66 2075.49 217.20 o -2 14 2 586.17 421.70 195.61 o 0 14 2 338.65 378.00 119.20 o 2 14 2 104.22 212.12 166.40 o -13 1 3 122.53 333.06 245.78 o -11 1 3 54.87 37.41 85.31 o -9 1 3 1013.36 1146.64 140.99 o -7 1 3 1702.74 1527.61 80.35 o -5 1 3 5948.34 6014.73 294.05 o -3 1 3 5540.69 5951.59 228.63 o 1 1 3 10484.55 11215.08 426.99 o 3 1 3 1514.57 1595.47 107.33 o 5 1 3 2000.61 2216.22 86.99 o 7 1 3 1289.20 1240.73 177.83 o 9 1 3 127.96 78.25 171.48 o 11 1 3 323.17 244.81 149.88 o -12 2 3 340.78 262.93 156.23 o -10 2 3 586.96 440.76 125.75 o -8 2 3 766.15 797.68 102.89 o -6 2 3 5596.95 6278.55 283.25 o -4 2 3 2435.20 2729.64 132.10 o -2 2 3 26856.26 28174.11 1108.88 o 0 2 3 22585.53 25492.06 815.00 o 2 2 3 4320.97 4248.79 191.80 o 4 2 3 10324.70 10593.39 467.43 o 6 2 3 34.90 24.13 83.83 o 8 2 3 1179.67 1244.79 153.69 o 10 2 3 205.17 166.40 135.91 o -11 3 3 58.61 174.02 118.13 o -9 3 3 1020.57 1266.38 121.94 o -7 3 3 1339.75 1360.37 119.40 o -5 3 3 1545.30 1563.61 100.35 o -3 3 3 15404.25 17512.12 645.26 o -1 3 3 1274.82 1240.50 117.49 o 1 3 3 13637.75 15774.25 671.93 o 3 3 3 785.90 708.77 85.10 o 5 3 3 1391.75 1290.51 104.16 o 7 3 3 2484.81 2485.76 160.04 o 9 3 3 327.29 393.76 135.91 o -12 4 3 2.56 -151.15 151.15 o -10 4 3 1.08 -119.40 119.40 o -8 4 3 307.38 186.72 106.70 o -6 4 3 469.96 497.91 92.72 o -4 4 3 1749.02 1760.48 99.07 o -2 4 3 3.57 -71.13 71.13 o 0 4 3 151.07 152.00 51.10 o 2 4 3 1304.04 1422.61 116.86 o 4 4 3 302.02 320.09 81.29 o 6 4 3 64.15 59.70 88.91 o 8 4 3 464.76 428.05 130.83 o 10 4 3 8.83 -138.45 138.45 o -11 5 3 6.89 59.70 144.80 o -9 5 3 897.87 1227.00 125.75 o -7 5 3 184.90 209.58 97.80 o -5 5 3 3097.81 3225.01 134.64 o -3 5 3 1229.66 1277.81 102.89 o -1 5 3 250.44 307.18 54.70 o 1 5 3 860.11 992.55 66.91 o 3 5 3 1368.30 1430.23 107.97 o 5 5 3 1053.39 1039.02 107.97 o 7 5 3 129.99 368.36 106.70 o 9 5 3 23.69 196.88 130.83 o -12 6 3 159.41 -81.29 149.88 o -10 6 3 595.23 393.76 151.15 o -8 6 3 182.73 2.54 120.67 o -6 6 3 4218.13 4096.37 212.12 o -4 6 3 698.08 682.09 100.35 o -2 6 3 2821.10 3184.37 148.61 o 0 6 3 7633.11 8494.19 257.30 o 2 6 3 5251.74 5530.41 264.20 o 4 6 3 4360.68 4911.83 271.82 o 6 6 3 87.82 -12.70 110.51 o 8 6 3 1765.95 1573.77 177.83 o 10 6 3 180.65 44.46 153.69 o -11 7 3 1.08 104.16 134.64 o -9 7 3 763.84 753.22 142.26 o -7 7 3 51.29 -67.32 111.78 o -5 7 3 578.89 608.42 106.70 o -3 7 3 4745.69 5024.88 227.36 o -1 7 3 279.53 312.79 88.91 o 1 7 3 2355.32 2548.51 103.52 o 3 7 3 415.67 499.19 107.97 o 5 7 3 184.21 3.81 119.40 o 7 7 3 573.94 726.55 134.64 o 9 7 3 187.53 275.63 140.99 o -10 8 3 16.37 160.04 132.10 o -8 8 3 73.78 -88.91 128.29 o -6 8 3 120.98 275.63 110.51 o -4 8 3 15.73 -62.24 102.89 o -2 8 3 7.02 30.48 96.53 o 0 8 3 4.84 43.19 71.85 o 2 8 3 0.46 31.75 97.80 o 4 8 3 7.45 72.40 111.78 o 6 8 3 6.45 -44.46 125.75 o 8 8 3 7.90 -129.56 154.96 o -9 9 3 427.77 588.10 152.42 o -7 9 3 116.91 105.43 128.29 o -5 9 3 94.18 148.61 119.40 o -3 9 3 1888.11 2122.49 163.85 o -1 9 3 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