# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1055.16 _exptl_crystal_F_000 2868.00 _reflns_d_resolution_high 0.8391 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 16.0338 _cell_length_b 13.6400 _cell_length_c 16.6764 _cell_angle_alpha 90.000 _cell_angle_beta 96.779 _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 401972.25 418884.06 10492.31 o 4 0 0 72054.71 79770.84 2032.30 o 6 0 0 985115.75 1006774.13 25235.41 o 8 0 0 1113357.88 1174310.25 29448.58 o 10 0 0 34754.08 39976.54 1103.31 o 12 0 0 154738.31 156511.06 4046.78 o 14 0 0 269067.19 304579.94 7782.57 o 16 0 0 54428.42 58524.76 1651.99 o 18 0 0 4259.23 3977.45 267.41 o 1 1 0 1339.24 1053.77 110.19 o 3 1 0 2.25 145.07 33.67 o 5 1 0 582.98 579.17 38.55 o 7 1 0 17.51 125.10 45.56 o 9 1 0 187.93 500.28 63.44 o 11 1 0 186.99 14.58 170.35 o 13 1 0 694.84 809.14 368.43 o 15 1 0 126.45 480.46 477.37 o 17 1 0 155.79 110.65 109.62 o 0 2 0 208520.73 213948.36 5364.01 o 2 2 0 66663.57 65669.30 963.10 o 4 2 0 13955.07 15212.42 510.06 o 6 2 0 21163.24 20551.83 405.34 o 8 2 0 76024.31 78220.75 1440.44 o 10 2 0 8030.82 8901.38 226.27 o 12 2 0 15007.78 15991.90 371.04 o 14 2 0 10422.58 10621.23 289.63 o 16 2 0 4929.08 4788.43 774.49 o 18 2 0 3747.53 3264.36 281.27 o 1 3 0 5192.61 5606.62 97.07 o 3 3 0 2789.79 3289.20 103.86 o 5 3 0 1827.14 1873.35 80.22 o 7 3 0 1118.86 1304.64 59.33 o 9 3 0 28.14 34.63 206.00 o 11 3 0 96.38 -49.40 49.40 o 13 3 0 609.50 453.62 106.96 o 15 3 0 20.96 281.27 146.58 o 17 3 0 67.32 215.91 166.39 o 0 4 0 808169.44 807881.81 20227.95 o 2 4 0 34063.85 31753.36 773.36 o 4 4 0 10654.87 11949.63 432.67 o 6 4 0 135658.00 132536.19 2388.65 o 8 4 0 163985.14 175892.19 3170.48 o 10 4 0 4263.95 4189.60 131.46 o 12 4 0 30304.11 31476.62 645.66 o 14 4 0 77911.48 81066.29 2224.44 o 16 4 0 1544.49 1548.99 204.02 o 18 4 0 392.95 435.78 190.16 o 1 5 0 574.59 560.95 37.91 o 3 5 0 253.73 428.14 47.22 o 5 5 0 1827.05 2278.80 171.61 o 7 5 0 1775.42 2052.88 266.42 o 9 5 0 162.61 775.55 210.96 o 11 5 0 330.69 249.58 103.00 o 13 5 0 593.10 198.08 142.62 o 15 5 0 70.32 235.72 158.46 o 17 5 0 2.81 -156.48 156.48 o 0 6 0 766548.19 834365.06 20903.40 o 2 6 0 16601.76 17978.67 348.98 o 4 6 0 14150.27 14128.71 238.41 o 6 6 0 87980.88 90865.74 1512.59 o 8 6 0 157630.98 166504.34 4230.00 o 10 6 0 1664.59 2081.82 170.35 o 12 6 0 12687.57 13336.74 501.14 o 14 6 0 42591.81 45954.60 1360.81 o 16 6 0 2208.85 2244.25 261.47 o 1 7 0 739.71 1320.19 224.80 o 3 7 0 0.34 209.87 30.37 o 5 7 0 204.22 290.29 91.12 o 7 7 0 188.16 648.00 169.36 o 9 7 0 2898.28 2153.13 186.20 o 11 7 0 30.72 336.74 116.87 o 13 7 0 1764.57 1135.00 194.12 o 15 7 0 2.33 -144.60 144.60 o 17 7 0 192.24 612.07 207.98 o 0 8 0 117999.25 115127.36 2094.47 o 2 8 0 19374.66 19029.23 316.41 o 4 8 0 906.13 1146.79 349.61 o 6 8 0 85282.98 87320.92 1635.93 o 8 8 0 27944.10 28197.30 598.05 o 10 8 0 402.30 1020.11 158.46 o 12 8 0 6056.17 6675.30 344.66 o 14 8 0 46671.30 49557.68 1469.75 o 16 8 0 48.12 -160.44 160.44 o 1 9 0 1544.10 1337.94 79.58 o 3 9 0 635.11 856.70 77.93 o 5 9 0 2857.78 2907.93 121.10 o 7 9 0 6.08 263.52 311.98 o 9 9 0 177.25 457.57 138.66 o 11 9 0 286.62 -108.94 108.94 o 13 9 0 472.14 -142.62 142.62 o 15 9 0 0.90 -142.62 142.62 o 0 10 0 222146.34 225959.94 5791.86 o 2 10 0 6074.61 5021.28 162.43 o 4 10 0 8282.68 8162.43 225.34 o 6 10 0 69893.10 72026.06 1379.94 o 8 10 0 62259.57 65151.71 1276.55 o 10 10 0 6752.66 7257.66 348.62 o 12 10 0 19038.47 19889.23 707.15 o 14 10 0 54130.09 53192.45 1576.72 o 1 11 0 92.25 269.80 103.99 o 3 11 0 422.95 434.64 153.51 o 5 11 0 98.47 51.56 64.85 o 7 11 0 383.61 1254.59 545.71 o 9 11 0 7.32 -11.77 95.02 o 11 11 0 48.77 75.27 154.50 o 13 11 0 215.07 -106.96 170.35 o 0 12 0 2474.32 2580.98 202.04 o 2 12 0 1067.49 844.47 238.69 o 4 12 0 4053.88 4169.59 241.66 o 6 12 0 126.33 -6.50 136.68 o 8 12 0 1470.45 1555.41 128.44 o 10 12 0 3620.91 2852.35 247.60 o 12 12 0 3683.30 3486.21 293.16 o 1 13 0 101.75 -19.17 84.73 o 3 13 0 367.12 450.07 123.80 o 5 13 0 410.77 334.76 132.71 o 7 13 0 6.68 364.80 210.96 o 9 13 0 327.02 393.30 346.64 o 11 13 0 79.81 -176.29 176.29 o 0 14 0 18738.86 19679.26 689.32 o 2 14 0 8877.43 8766.57 406.06 o 4 14 0 46451.11 51304.22 2063.99 o 6 14 0 3976.77 3474.33 237.70 o 8 14 0 324.75 -31.69 158.46 o 1 15 0 658.15 902.09 211.95 o 3 15 0 593.40 859.43 138.47 o 5 15 0 133.17 196.60 119.01 o 7 15 0 7.04 97.06 188.18 o 0 16 0 696.56 354.56 174.31 o 2 16 0 1793.59 1424.31 296.13 o -19 1 1 5291.84 5546.24 328.81 o -17 1 1 913.60 652.55 241.66 o -15 1 1 35513.24 38724.93 805.24 o -13 1 1 54538.04 57980.76 1531.16 o -11 1 1 10701.12 11110.13 390.22 o -9 1 1 29261.80 34443.89 1133.02 o -7 1 1 379819.03 375940.84 6696.82 o -5 1 1 6188.39 5860.61 137.18 o -3 1 1 39403.23 41059.05 2174.92 o -1 1 1 314386.06 303296.81 4387.97 o 1 1 1 259876.67 252489.06 4474.34 o 3 1 1 71756.91 75334.90 1354.34 o 5 1 1 17799.61 17385.37 343.02 o 7 1 1 343045.41 367389.34 6548.68 o 9 1 1 1826.25 2546.03 458.56 o 11 1 1 7927.19 8343.54 227.34 o 13 1 1 51151.56 55382.80 1082.47 o 15 1 1 25650.27 26914.95 596.18 o 17 1 1 752.15 1061.71 636.83 o -18 2 1 565.34 469.45 202.04 o -16 2 1 449.59 179.11 139.65 o -14 2 1 9609.80 9881.04 289.20 o -12 2 1 2492.27 2301.80 110.78 o -10 2 1 136.30 209.01 51.40 o -8 2 1 37971.54 39109.48 749.33 o -6 2 1 5006.55 4719.27 468.46 o -4 2 1 16436.37 19404.28 373.27 o -2 2 1 49262.34 51398.29 759.36 o 0 2 1 101042.46 104316.01 1687.42 o 2 2 1 36017.09 35401.35 1123.20 o 4 2 1 3628.02 4523.22 373.38 o 6 2 1 57679.12 60205.99 1108.55 o 8 2 1 59907.14 61749.41 1152.25 o 10 2 1 2747.16 2950.88 158.46 o 12 2 1 4133.92 4124.33 153.14 o 14 2 1 19830.63 20801.89 563.54 o 16 2 1 207.76 -112.91 112.91 o 18 2 1 47.60 -152.52 152.52 o -17 3 1 401.39 -128.75 130.73 o -15 3 1 14381.05 13840.01 800.24 o -13 3 1 27818.46 29069.60 611.97 o -11 3 1 447.35 318.74 69.33 o -9 3 1 6943.80 7105.89 181.89 o -7 3 1 117191.20 120407.98 2251.18 o -5 3 1 23244.21 23162.66 647.37 o -3 3 1 923.14 753.50 88.52 o -1 3 1 115515.57 115794.20 1690.49 o 1 3 1 90803.78 87937.27 1734.55 o 3 3 1 2.62 -40.10 120.81 o 5 3 1 39389.55 38199.70 710.81 o 7 3 1 105651.26 104934.46 1906.88 o 9 3 1 2491.13 2272.70 463.51 o 11 3 1 56.54 -44.33 44.33 o 13 3 1 26213.04 26826.77 885.42 o 15 3 1 9144.47 9406.83 415.97 o 17 3 1 703.92 69.33 168.37 o -18 4 1 4657.64 4185.43 316.93 o -16 4 1 3989.51 3715.98 285.24 o -14 4 1 1631.42 719.03 154.50 o -12 4 1 606.64 547.79 74.28 o -10 4 1 16960.37 18141.91 392.32 o -8 4 1 4014.11 4101.35 554.62 o -6 4 1 13987.89 14638.96 334.95 o -4 4 1 34060.88 33500.13 584.34 o -2 4 1 25019.37 26465.89 440.17 o 0 4 1 190.78 381.97 36.34 o 2 4 1 37048.79 36214.46 817.08 o 4 4 1 12354.62 14423.75 343.05 o 6 4 1 3866.40 4220.70 108.73 o 8 4 1 136.33 303.93 203.03 o 10 4 1 13661.19 14362.15 322.89 o 12 4 1 1179.59 975.96 135.68 o 14 4 1 334.68 824.01 166.39 o 16 4 1 650.79 1081.52 200.06 o 18 4 1 2246.14 1707.45 249.58 o -17 5 1 648.49 1994.67 265.43 o -15 5 1 53268.13 57421.46 1653.97 o -13 5 1 85558.14 90691.00 2456.19 o -11 5 1 759.46 906.03 376.35 o -9 5 1 23404.29 24771.48 502.62 o -7 5 1 430640.59 435179.53 7748.31 o -5 5 1 32704.92 33615.82 1012.75 o -3 5 1 4199.38 4247.89 89.69 o -1 5 1 346970.59 352042.03 5110.70 o 1 5 1 220862.59 218748.08 3184.13 o 3 5 1 4288.68 4556.52 203.03 o 5 5 1 89146.63 89342.30 1326.76 o 7 5 1 347008.47 362562.97 6461.94 o 9 5 1 15206.81 16093.35 485.30 o 11 5 1 1083.81 1073.59 152.52 o 13 5 1 108217.16 118725.29 3165.32 o 15 5 1 37837.16 41014.48 1239.98 o 17 5 1 22.30 136.68 186.20 o -16 6 1 4282.27 3910.10 303.06 o -14 6 1 16899.69 15992.99 602.16 o -12 6 1 8822.51 8978.97 382.29 o -10 6 1 19230.96 19895.17 641.78 o -8 6 1 72696.39 73547.02 1363.60 o -6 6 1 53940.93 51257.81 2956.14 o -4 6 1 13531.30 13868.21 236.49 o -2 6 1 87208.45 85530.80 1269.39 o 0 6 1 202889.59 212959.81 3106.05 o 2 6 1 64738.32 64394.00 1683.54 o 4 6 1 17932.32 19046.05 840.85 o 6 6 1 82566.55 86021.02 1287.19 o 8 6 1 51678.28 53675.76 1469.75 o 10 6 1 5195.72 5104.53 259.48 o 12 6 1 11946.59 13065.37 495.20 o 14 6 1 22403.56 23896.39 806.19 o 16 6 1 3172.45 2606.73 265.43 o -17 7 1 6123.75 6037.48 380.31 o -15 7 1 9460.93 9448.42 455.58 o -13 7 1 13606.10 11900.66 483.32 o -11 7 1 4773.22 4165.63 255.52 o -9 7 1 35045.42 34020.27 994.36 o -7 7 1 45359.04 47499.09 927.83 o -5 7 1 23322.19 23832.92 388.88 o -3 7 1 11446.79 10314.70 187.87 o -1 7 1 89832.61 89075.12 1324.19 o 1 7 1 67913.23 67452.84 1010.76 o 3 7 1 8143.82 7499.12 154.03 o 5 7 1 21019.75 22001.70 462.72 o 7 7 1 79579.04 81935.86 2176.90 o 9 7 1 13902.02 14091.42 497.18 o 11 7 1 13027.22 13310.99 516.99 o 13 7 1 14161.63 13938.90 538.78 o 15 7 1 13929.72 14576.72 584.34 o -16 8 1 4733.65 4680.63 360.51 o -14 8 1 61.58 455.58 194.12 o -12 8 1 1421.01 1949.11 202.04 o -10 8 1 9978.58 9210.73 382.29 o -8 8 1 35.47 199.26 87.16 o -6 8 1 942.75 712.90 236.71 o -4 8 1 33623.08 33927.22 1011.72 o -2 8 1 6171.86 6393.51 132.60 o 0 8 1 16759.58 17545.84 404.81 o 2 8 1 9993.58 9414.29 242.89 o 4 8 1 30953.44 32798.11 792.32 o 6 8 1 99.81 255.09 182.23 o 8 8 1 983.68 1154.81 142.62 o 10 8 1 14076.84 13584.34 501.14 o 12 8 1 3698.55 3983.39 269.39 o 14 8 1 134.54 1374.68 215.91 o 16 8 1 844.62 1624.26 241.66 o -15 9 1 7184.66 6275.18 382.29 o -13 9 1 17342.66 17536.04 643.76 o -11 9 1 35919.66 36331.86 1095.38 o -9 9 1 6540.52 6250.62 329.80 o -7 9 1 103090.22 106383.76 1984.28 o -5 9 1 1902.31 1673.19 300.09 o -3 9 1 65206.77 68360.34 1288.20 o -1 9 1 47883.55 49984.21 754.79 o 1 9 1 33325.44 32866.47 651.18 o 3 9 1 64343.78 69536.39 1313.79 o 5 9 1 4745.14 4339.69 486.29 o 7 9 1 81738.38 84618.27 2436.39 o 9 9 1 5931.14 6001.83 303.06 o 11 9 1 25316.21 27006.25 887.40 o 13 9 1 31323.30 32051.35 1026.06 o 15 9 1 3870.29 4284.47 336.74 o -14 10 1 12629.32 13166.39 568.49 o -12 10 1 6244.06 5605.67 330.79 o -10 10 1 18725.12 17944.08 625.93 o -8 10 1 36470.86 36691.06 763.62 o -6 10 1 33021.43 32230.81 669.47 o -4 10 1 12889.28 12950.10 1011.20 o -2 10 1 43732.81 42027.04 677.51 o 0 10 1 54525.95 55663.32 871.54 o 2 10 1 32698.51 32661.31 661.31 o 4 10 1 17071.17 17701.48 403.28 o 6 10 1 43167.55 43763.43 912.16 o 8 10 1 17414.44 16791.67 408.07 o 10 10 1 7642.26 7053.63 358.53 o 12 10 1 11495.96 11946.21 505.10 o 14 10 1 14664.03 14182.54 594.24 o -13 11 1 7206.46 6574.28 370.41 o -11 11 1 2786.28 2248.21 217.89 o -9 11 1 46.86 270.13 91.73 o -7 11 1 11321.30 11125.24 297.63 o -5 11 1 2459.91 2660.31 130.68 o -3 11 1 3103.46 3038.19 138.96 o -1 11 1 11088.86 11485.59 308.84 o 1 11 1 4285.51 5002.01 190.49 o 3 11 1 1327.40 1407.28 100.33 o 5 11 1 7064.44 7491.39 264.44 o 7 11 1 24988.31 25483.12 1239.98 o 9 11 1 1004.49 1158.77 182.23 o 11 11 1 14.19 -104.98 104.98 o 13 11 1 12985.20 11744.17 528.87 o -12 12 1 378.23 570.47 184.21 o -10 12 1 1160.94 1392.50 202.04 o -8 12 1 1697.25 1603.40 292.17 o -6 12 1 890.07 1140.25 129.74 o -4 12 1 11769.26 12653.36 495.20 o -2 12 1 11.27 -117.86 117.86 o 0 12 1 9620.55 8881.16 273.35 o 2 12 1 91.14 418.14 150.54 o 4 12 1 10778.38 10338.81 281.48 o 6 12 1 1829.00 1279.48 274.34 o 8 12 1 778.48 1149.38 492.23 o 10 12 1 4078.70 3773.43 283.25 o 12 12 1 661.57 538.78 190.16 o -11 13 1 9834.20 8531.31 421.91 o -9 13 1 2000.18 1713.95 368.43 o -7 13 1 10362.35 10347.71 419.93 o -5 13 1 1578.73 1247.91 174.31 o -3 13 1 15229.28 14819.77 394.28 o -1 13 1 2930.62 2915.71 434.79 o 1 13 1 2713.87 2481.98 364.47 o 3 13 1 13155.63 13625.93 515.01 o 5 13 1 146.20 511.05 148.56 o 7 13 1 7465.30 6326.11 450.63 o 9 13 1 2015.95 2549.29 257.50 o 11 13 1 6434.82 6748.59 388.24 o -8 14 1 10709.16 10173.40 425.87 o -6 14 1 10881.30 11946.21 479.35 o -4 14 1 16104.07 16271.45 428.42 o -2 14 1 23071.55 22722.26 1042.89 o 0 14 1 6132.67 6405.12 413.99 o 2 14 1 17229.77 16542.30 438.37 o 4 14 1 21388.16 20536.95 705.17 o 6 14 1 16564.50 15196.71 556.61 o 8 14 1 4953.07 4718.27 281.27 o -7 15 1 26169.57 23246.69 786.38 o -5 15 1 7.51 137.40 120.43 o -3 15 1 9769.93 8618.42 1229.09 o -1 15 1 15933.07 15401.21 427.85 o 1 15 1 11383.13 10798.58 396.16 o 3 15 1 10380.37 9420.87 626.92 o 5 15 1 3993.34 3054.40 235.72 o 7 15 1 30971.53 30429.07 974.55 o -2 16 1 527.34 485.41 342.68 o 0 16 1 6698.77 6016.81 254.87 o 2 16 1 171.01 649.82 350.60 o -18 0 2 11046.45 10003.05 421.91 o -16 0 2 328.36 -37.64 138.66 o -14 0 2 52640.39 59172.49 1651.99 o -12 0 2 1334.42 1925.34 136.68 o -10 0 2 96306.87 100596.98 2626.54 o -8 0 2 115840.13 135090.67 3466.40 o -6 0 2 6603.56 6007.77 206.00 o -4 0 2 336143.56 353254.19 8879.93 o -2 0 2 25502.28 23910.26 625.93 o 0 0 2 332961.97 304181.81 7626.09 o 2 0 2 14228.85 14792.63 398.14 o 4 0 2 182141.44 191501.92 4833.16 o 6 0 2 62191.02 63668.90 1657.93 o 8 0 2 73462.33 79848.09 2081.82 o 10 0 2 57756.91 69339.94 1852.05 o 12 0 2 11547.19 11145.97 408.05 o 14 0 2 42344.74 46709.28 1327.14 o 16 0 2 4751.62 4383.51 271.37 o 18 0 2 1431.03 1509.37 227.79 o -19 1 2 241.70 -87.94 87.94 o -17 1 2 4304.99 3391.18 540.76 o -15 1 2 1791.34 1814.94 359.52 o -13 1 2 1523.11 1381.16 111.92 o -11 1 2 25062.03 26776.10 671.49 o -9 1 2 4.54 137.32 89.14 o -7 1 2 54714.19 57422.52 1067.74 o -5 1 2 5712.66 5430.96 129.28 o -3 1 2 33814.85 35499.42 532.60 o -1 1 2 46417.75 46436.13 891.79 o 1 1 2 19669.46 18173.77 425.81 o 3 1 2 60162.27 61527.01 1113.44 o 5 1 2 772.16 963.17 48.19 o 7 1 2 48377.13 49156.92 921.30 o 9 1 2 8756.50 9219.92 233.05 o 11 1 2 10543.83 11058.29 840.85 o 13 1 2 7055.75 7617.62 769.54 o 15 1 2 0.50 -190.35 343.67 o 17 1 2 8833.21 8158.18 277.71 o -18 2 2 356.82 -178.27 178.27 o -16 2 2 2787.09 2461.43 139.40 o -14 2 2 4311.96 4256.93 948.80 o -12 2 2 6684.96 6688.41 447.66 o -10 2 2 2145.30 2350.64 144.60 o -8 2 2 20591.96 22065.00 447.50 o -6 2 2 5819.38 5032.11 191.15 o -4 2 2 13013.60 13904.83 627.11 o -2 2 2 9881.69 9767.67 164.42 o 0 2 2 129772.31 127021.97 2625.94 o 2 2 2 6656.23 6396.92 131.42 o 4 2 2 26515.04 33416.67 1662.88 o 6 2 2 21031.62 21545.72 425.55 o 8 2 2 29933.91 31525.18 794.30 o 10 2 2 6896.87 6582.71 192.89 o 12 2 2 14212.00 15174.64 368.43 o 14 2 2 5390.35 5563.07 252.55 o 16 2 2 2945.34 2266.04 223.83 o 18 2 2 1195.93 -158.46 158.46 o -17 3 2 16745.12 17098.28 633.86 o -15 3 2 2.68 -145.59 145.59 o -13 3 2 14.37 241.14 256.51 o -11 3 2 65352.21 69639.36 1315.55 o -9 3 2 8299.03 7584.24 192.62 o -7 3 2 15819.97 15184.21 317.63 o -5 3 2 888.45 742.15 39.84 o -3 3 2 180897.73 178414.20 2602.14 o -1 3 2 33154.21 32121.78 545.11 o 1 3 2 6.68 244.77 63.70 o 3 3 2 111594.58 108761.59 1946.89 o 5 3 2 3457.53 3891.35 100.84 o 7 3 2 15703.56 15766.12 329.69 o 9 3 2 32356.29 34060.25 668.67 o 11 3 2 20090.46 20562.21 640.79 o 13 3 2 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