# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 040713C in R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 581.36 _exptl_crystal_F_000 1530.00 _reflns_d_resolution_high 0.8408 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 13.0316 _cell_length_b 13.0316 _cell_length_c 17.5578 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 -1 2 0 140829.81 127455.38 1852.05 o 0 3 0 71048.62 63046.32 840.59 o -2 4 0 14941.54 12161.38 247.94 o -4 5 0 86701.87 82812.10 1277.17 o -1 5 0 251261.41 238975.94 2834.63 o -3 6 0 15158.18 13404.59 203.33 o 0 6 0 187719.78 183845.09 3409.67 o -5 7 0 96454.57 97568.70 1705.11 o -2 7 0 101701.49 101768.04 1546.01 o -7 8 0 40055.71 38457.33 952.70 o -4 8 0 21363.29 20730.63 278.44 o -1 8 0 80971.83 80256.58 1494.06 o -6 9 0 24846.02 24123.54 352.65 o -3 9 0 30979.19 30030.88 469.65 o 0 9 0 21715.33 21871.22 395.44 o -8 10 0 8124.57 8543.29 295.86 o -5 10 0 55873.57 54857.80 882.05 o -2 10 0 23019.48 23141.72 538.27 o -10 11 0 26427.33 26022.65 494.22 o -7 11 0 21899.73 22686.17 704.03 o -4 11 0 18769.44 18816.59 382.74 o -1 11 0 19718.03 19778.46 363.28 o -9 12 0 16891.02 17001.05 553.06 o -6 12 0 50490.34 51429.70 1012.74 o -3 12 0 5717.65 6058.76 205.35 o 0 12 0 29793.01 30640.17 531.03 o -11 13 0 10424.10 11234.45 357.31 o -8 13 0 22082.32 22983.23 557.82 o -5 13 0 14847.55 14508.74 407.48 o -2 13 0 15110.60 15944.75 598.25 o -10 14 0 8147.27 8522.24 315.65 o -7 14 0 11447.21 11869.31 374.45 o -4 14 0 7897.12 7682.79 295.36 o -9 15 0 6670.07 6828.15 291.64 o -6 15 0 4381.31 4704.51 250.15 o -1 1 1 27019.79 16146.93 3015.43 o -3 2 1 35177.66 29698.59 415.90 o 0 2 1 53450.99 47429.14 1465.33 o -5 3 1 15197.62 12676.26 197.68 o -2 3 1 1832.10 1200.43 55.78 o 1 3 1 957.14 2113.07 66.86 o -7 4 1 51326.93 49350.64 582.23 o -4 4 1 847.25 391.85 50.77 o -1 4 1 85252.70 82074.86 1570.35 o 2 4 1 9986.30 8510.01 133.98 o -9 5 1 2603.67 2177.48 93.35 o -6 5 1 3481.07 2435.42 110.29 o -3 5 1 26564.51 23566.13 351.07 o 0 5 1 1782.25 1137.96 86.07 o 3 5 1 15657.83 14341.38 210.45 o -11 6 1 128.12 27.37 90.27 o -8 6 1 31635.33 31446.68 502.27 o -5 6 1 230.35 526.93 53.20 o -2 6 1 104.69 75.13 57.07 o 1 6 1 5871.41 5582.18 123.51 o 4 6 1 70.17 26.83 73.10 o -13 7 1 2967.92 3267.02 196.80 o -10 7 1 2248.60 1938.29 111.14 o -7 7 1 5933.86 5759.72 150.43 o -4 7 1 1889.49 1678.66 71.93 o -1 7 1 19324.14 19215.06 318.70 o 2 7 1 17.88 101.72 71.08 o 5 7 1 5109.69 5143.66 225.46 o -15 8 1 1.16 -127.61 147.44 o -12 8 1 4968.66 4942.88 184.29 o -9 8 1 17.60 48.51 80.17 o -6 8 1 15775.54 14705.71 272.20 o -3 8 1 3884.88 3544.90 99.14 o 0 8 1 6166.04 5923.19 258.62 o 3 8 1 478.52 363.26 99.74 o 6 8 1 1037.54 1090.11 160.30 o -14 9 1 1789.89 1803.71 179.08 o -11 9 1 1137.19 1219.49 111.97 o -8 9 1 29096.16 28612.71 749.01 o -5 9 1 1154.96 1006.39 92.53 o -2 9 1 42225.43 41369.97 619.91 o 1 9 1 196.78 124.88 93.88 o 4 9 1 11278.61 11630.39 586.52 o -13 10 1 11330.83 11236.59 297.13 o -10 10 1 246.62 137.52 96.23 o -7 10 1 14112.94 13492.48 270.06 o -4 10 1 5168.29 5285.64 344.29 o -1 10 1 4867.71 4797.43 143.41 o 2 10 1 6869.43 7184.31 209.27 o 5 10 1 2152.08 2265.81 200.92 o -12 11 1 34.24 109.17 98.54 o -9 11 1 2322.65 2598.48 133.63 o -6 11 1 107.94 230.37 124.95 o -3 11 1 4613.38 4347.50 169.65 o 0 11 1 1162.61 1232.17 116.52 o 3 11 1 1701.45 1602.77 174.67 o -14 12 1 1242.00 1423.80 187.89 o -11 12 1 303.62 415.23 113.22 o -8 12 1 1855.34 2283.75 170.60 o -5 12 1 48.55 8.69 142.27 o -2 12 1 135.68 306.26 114.26 o 1 12 1 275.70 408.60 136.73 o -13 13 1 512.35 630.18 112.83 o -10 13 1 1.26 43.79 140.92 o -7 13 1 2868.00 2975.46 196.45 o -4 13 1 1316.78 1112.19 155.65 o -1 13 1 188.43 220.56 129.67 o -12 14 1 2111.86 2296.19 196.37 o -9 14 1 1188.31 1233.55 160.52 o -6 14 1 1946.78 2034.28 183.10 o -3 14 1 2796.27 2726.20 341.02 o -8 15 1 5964.61 6543.25 287.92 o -5 15 1 647.01 909.41 174.12 o 0 1 2 17590.54 19930.44 3539.61 o -2 2 2 73182.51 70822.27 11341.73 o 1 2 2 23126.56 21199.99 607.22 o -4 3 2 5358.57 4541.77 131.25 o -1 3 2 70070.63 85258.46 1864.62 o 2 3 2 89.68 8.14 39.18 o -6 4 2 83.08 393.40 89.68 o -3 4 2 51225.26 60874.48 1502.15 o 0 4 2 3101.83 4380.69 95.91 o 3 4 2 24671.57 25961.81 330.77 o -8 5 2 12857.50 14775.31 265.98 o -5 5 2 66103.78 72554.36 1343.72 o -2 5 2 50215.28 59759.48 1310.63 o 1 5 2 19170.22 21053.87 273.63 o 4 5 2 18273.74 19394.80 272.88 o -10 6 2 3594.04 3721.98 134.48 o -7 6 2 27169.26 29510.71 411.19 o -4 6 2 17121.75 20676.43 404.40 o -1 6 2 13583.89 15945.70 279.29 o 2 6 2 7319.94 8303.43 162.32 o 5 6 2 14087.46 14003.60 380.88 o -12 7 2 9206.00 8496.32 237.48 o -9 7 2 639.74 520.49 77.14 o -6 7 2 10584.04 11644.23 225.80 o -3 7 2 1174.18 1837.91 71.97 o 0 7 2 25172.31 28023.95 543.46 o 3 7 2 1171.65 1204.66 96.27 o 6 7 2 3886.12 3590.41 200.54 o -14 8 2 902.31 820.49 224.00 o -11 8 2 344.41 337.42 105.23 o -8 8 2 4187.62 4537.31 143.36 o -5 8 2 859.53 913.34 128.12 o -2 8 2 4306.06 5418.52 185.66 o 1 8 2 140.59 180.97 82.04 o 4 8 2 4011.84 3906.10 265.41 o 7 8 2 9.75 -76.84 148.55 o -13 9 2 938.73 1054.68 125.23 o -10 9 2 225.51 286.41 84.66 o -7 9 2 5578.03 6283.82 169.16 o -4 9 2 1366.77 1324.56 75.70 o -1 9 2 3482.13 3547.68 119.34 o 2 9 2 14.88 169.40 94.11 o 5 9 2 2458.08 2016.09 182.76 o -15 10 2 3707.93 3163.60 219.67 o -12 10 2 12162.45 11183.38 265.59 o -9 10 2 10404.79 10882.55 356.07 o -6 10 2 2581.93 2833.06 122.82 o -3 10 2 15144.92 15804.79 295.11 o 0 10 2 2240.39 2298.46 124.80 o 3 10 2 4576.82 4113.68 216.40 o -14 11 2 1712.53 1658.02 154.73 o -11 11 2 11398.04 11479.50 264.45 o -8 11 2 9959.38 9659.86 230.26 o -5 11 2 13662.72 13741.58 371.33 o -2 11 2 5576.22 5382.04 169.52 o 1 11 2 5705.79 5155.88 182.00 o -13 12 2 3250.58 3156.52 160.66 o -10 12 2 4286.72 4204.34 167.53 o -7 12 2 8533.44 7980.99 286.06 o -4 12 2 8647.82 8163.46 330.98 o -1 12 2 4434.59 4336.69 169.05 o 2 12 2 1186.66 723.70 159.66 o -12 13 2 3243.99 2957.48 159.23 o -9 13 2 840.83 700.31 157.07 o -6 13 2 6999.06 7076.12 277.67 o -3 13 2 16.61 -194.50 140.53 o 0 13 2 3720.80 3354.61 166.08 o -11 14 2 24.94 165.51 159.96 o -8 14 2 611.14 439.22 154.85 o -5 14 2 282.66 420.75 229.74 o -2 14 2 2647.46 2541.93 214.01 o -10 15 2 828.41 549.95 156.90 o -7 15 2 3712.46 3499.86 225.08 o 0 0 3 11485.49 7685.85 256.54 o 1 1 3 98883.00 61145.34 15186.83 o -1 2 3 866.31 1954.15 60.06 o 2 2 3 40953.00 38794.32 593.20 o -3 3 3 3980.60 6192.73 166.18 o 0 3 3 5255.80 3979.32 174.67 o 3 3 3 7926.75 6999.90 118.37 o -5 4 3 8672.02 7631.56 162.50 o -2 4 3 9600.62 13086.78 400.96 o 1 4 3 18150.55 17062.14 224.23 o 4 4 3 6354.66 7187.21 134.35 o -7 5 3 4394.99 3686.37 94.14 o -4 5 3 9464.54 8278.28 196.65 o -1 5 3 7033.76 6069.51 212.07 o 2 5 3 1699.32 1107.67 63.97 o 5 5 3 993.77 1108.06 102.20 o -9 6 3 6335.57 6244.98 191.04 o -6 6 3 21564.65 20314.00 626.31 o -3 6 3 2275.60 1770.49 107.64 o 0 6 3 44020.75 44167.21 1241.68 o 3 6 3 298.32 391.25 72.84 o 6 6 3 15018.57 15124.86 424.67 o -11 7 3 5755.47 5745.38 187.79 o -8 7 3 201.90 59.28 67.82 o -5 7 3 7075.54 6614.50 174.32 o -2 7 3 2775.78 2223.98 79.53 o 1 7 3 3421.24 3256.14 135.77 o 4 7 3 3928.63 3839.20 155.01 o 7 7 3 26.42 73.16 220.18 o -13 8 3 365.64 463.44 114.83 o -10 8 3 11.33 95.66 79.95 o -7 8 3 2141.80 1949.35 121.76 o -4 8 3 4079.59 4091.64 106.26 o -1 8 3 27.58 24.58 72.46 o 2 8 3 147.65 181.34 78.56 o 5 8 3 343.03 440.84 141.13 o -15 9 3 64.78 65.67 154.33 o -12 9 3 548.19 871.10 150.07 o -9 9 3 1.60 61.39 87.40 o -6 9 3 557.43 397.56 92.07 o -3 9 3 13.15 -79.43 87.96 o 0 9 3 177.22 297.33 91.35 o 3 9 3 286.14 305.26 123.41 o 6 9 3 21.91 -41.93 154.62 o -14 10 3 6.92 245.68 121.98 o -11 10 3 3447.67 3544.87 137.52 o -8 10 3 19.48 57.79 91.38 o -5 10 3 9474.88 8975.81 279.37 o -2 10 3 550.70 603.90 91.55 o 1 10 3 11398.91 11979.71 290.62 o 4 10 3 783.59 835.66 165.83 o -13 11 3 216.34 156.19 126.94 o -10 11 3 2219.22 2142.02 131.81 o -7 11 3 7931.82 8266.83 240.04 o -4 11 3 5238.94 4942.64 217.48 o -1 11 3 6999.34 7588.93 219.54 o 2 11 3 942.00 1119.50 214.45 o -12 12 3 3440.86 3545.56 152.44 o -9 12 3 12.94 -246.39 166.62 o -6 12 3 3974.80 3894.04 279.44 o -3 12 3 368.67 370.20 139.45 o 0 12 3 6576.18 6686.45 191.63 o -11 13 3 1743.31 1800.48 157.74 o -8 13 3 433.41 463.34 143.40 o -5 13 3 87.49 174.25 135.01 o -2 13 3 368.56 400.42 158.61 o -10 14 3 39.31 24.47 150.00 o -7 14 3 17.28 -191.53 136.22 o -4 14 3 115.12 121.58 150.55 o -9 15 3 11.24 -42.18 246.80 o -6 15 3 226.37 203.03 155.91 o -1 1 4 70668.23 51855.96 5468.43 o -3 2 4 11554.39 9650.04 176.19 o 0 2 4 145044.20 132727.03 6484.96 o -5 3 4 85019.26 84384.91 1023.47 o -2 3 4 337981.19 321522.22 4158.40 o 1 3 4 67431.58 67188.92 1615.03 o -7 4 4 143059.17 142157.67 1584.90 o -4 4 4 98371.75 97296.81 2249.60 o -1 4 4 206494.02 213596.00 4213.68 o 2 4 4 91295.98 92695.94 1048.19 o -9 5 4 75407.46 72497.62 1013.52 o -6 5 4 35254.84 33203.34 753.02 o -3 5 4 155889.39 154247.83 3733.93 o 0 5 4 90300.14 96589.66 2816.09 o 3 5 4 97250.07 98063.85 1120.41 o -11 6 4 23715.11 23732.37 456.55 o -8 6 4 11414.98 11025.22 203.12 o -5 6 4 58013.35 56784.73 1100.82 o -2 6 4 60929.40 63562.89 1336.11 o 1 6 4 23950.53 23929.41 316.38 o 4 6 4 18197.07 18763.22 470.14 o -13 7 4 8962.19 9106.25 260.02 o -10 7 4 19648.87 19307.55 722.03 o -7 7 4 43529.97 42544.35 1237.75 o -4 7 4 10701.92 9626.25 253.72 o -1 7 4 35140.58 35525.08 942.96 o 2 7 4 13230.90 13343.46 334.99 o 5 7 4 16130.56 16289.44 358.09 o -15 8 4 1946.33 1947.09 194.51 o -12 8 4 32710.87 32126.51 770.41 o -9 8 4 13115.09 13068.83 339.97 o -6 8 4 75376.55 77663.92 3041.14 o -3 8 4 25997.31 26693.22 482.62 o 0 8 4 27085.91 26290.71 427.57 o 3 8 4 20018.94 19848.54 474.49 o 6 8 4 9832.65 9806.39 377.86 o -14 9 4 24009.75 22626.84 544.58 o -11 9 4 6730.41 7329.23 216.67 o -8 9 4 50067.88 50070.78 2003.93 o -5 9 4 30545.29 30392.67 620.70 o -2 9 4 75897.17 79314.19 1846.29 o 1 9 4 13717.24 13816.58 317.06 o 4 9 4 20108.55 20837.13 521.10 o -13 10 4 22963.05 23408.23 483.80 o -10 10 4 35029.52 34648.15 1106.69 o -7 10 4 65266.26 64802.01 1701.34 o -4 10 4 27918.70 28457.24 615.17 o -1 10 4 47363.68 48649.16 828.22 o 2 10 4 20692.14 21374.23 512.80 o -12 11 4 9534.62 9911.41 231.87 o -9 11 4 26428.30 27597.99 888.66 o -6 11 4 28625.60 29312.99 645.02 o -3 11 4 29842.36 30913.60 567.21 o 0 11 4 13009.13 13597.53 407.20 o 3 11 4 12492.75 12315.82 386.10 o -14 12 4 4477.32 4519.44 210.12 o -11 12 4 9893.99 10351.75 482.56 o -8 12 4 8872.70 9238.08 640.66 o -5 12 4 11621.92 11934.44 356.65 o -2 12 4 20570.02 20960.04 442.03 o 1 12 4 8196.64 7989.18 293.57 o -13 13 4 7267.81 7332.35 335.34 o -10 13 4 5750.71 5596.61 235.74 o -7 13 4 11553.38 11390.41 423.04 o -4 13 4 4444.70 4315.84 228.34 o -1 13 4 8305.54 8500.89 272.32 o -12 14 4 9427.24 9779.63 399.05 o -9 14 4 3559.97 3621.36 222.51 o -6 14 4 10610.00 10448.74 548.87 o -3 14 4 3476.54 3575.30 265.92 o -8 15 4 16480.80 16383.08 537.43 o 0 1 5 374.51 378.91 237.25 o -2 2 5 18953.86 16785.50 315.87 o 1 2 5 124362.62 123413.60 2093.95 o -4 3 5 56902.84 52348.90 939.69 o -1 3 5 6634.58 5580.94 112.78 o 2 3 5 40954.77 39754.91 592.49 o -6 4 5 5094.96 4245.12 169.24 o -3 4 5 15602.13 15096.25 242.61 o 0 4 5 25868.08 25778.07 622.22 o 3 4 5 9212.01 8666.18 168.28 o -8 5 5 12868.33 12514.79 219.54 o -5 5 5 4944.79 4665.94 120.37 o -2 5 5 36209.77 37008.96 906.33 o 1 5 5 43.97 302.75 52.27 o 4 5 5 7511.42 7617.12 168.16 o -10 6 5 2989.54 2992.06 128.51 o -7 6 5 195.04 462.08 72.91 o -4 6 5 16943.43 15894.58 440.95 o -1 6 5 386.66 463.09 197.94 o 2 6 5 24237.23 24598.12 332.41 o 5 6 5 3.37 51.11 117.64 o -12 7 5 3377.41 3610.16 166.43 o -9 7 5 31149.07 31092.31 619.76 o -6 7 5 241.97 42.92 88.59 o -3 7 5 32168.35 30980.43 476.56 o 0 7 5 5520.69 5430.68 183.37 o 3 7 5 17367.20 17602.91 326.82 o 6 7 5 2394.72 2308.52 179.52 o -14 8 5 2517.77 2535.91 201.22 o -11 8 5 2642.06 2658.51 134.24 o -8 8 5 13520.56 13551.67 616.32 o -5 8 5 39922.06 39523.37 781.50 o -2 8 5 1569.01 1197.23 95.48 o 1 8 5 11099.48 10723.78 207.03 o 4 8 5 1209.84 1203.62 148.45 o 7 8 5 4822.69 4721.41 248.55 o -13 9 5 2401.42 2442.38 158.74 o -10 9 5 9309.11 9530.44 210.57 o -7 9 5 5094.24 5531.18 183.94 o -4 9 5 10894.62 11045.14 224.45 o -1 9 5 6276.41 6582.31 178.59 o 2 9 5 6500.73 6600.80 225.62 o 5 9 5 1338.78 1401.84 172.53 o -12 10 5 1634.05 1673.16 132.07 o -9 10 5 4942.09 4885.27 310.33 o -6 10 5 2591.53 3017.06 181.11 o -3 10 5 5603.71 6081.35 236.22 o 0 10 5 2916.29 3035.88 140.04 o 3 10 5 736.99 633.78 167.40 o -14 11 5 981.01 1380.48 152.17 o -11 11 5 210.80 304.27 101.99 o -8 11 5 6313.10 6475.59 254.73 o -5 11 5 8.16 -179.44 119.63 o -2 11 5 4650.33 4774.15 167.50 o 1 11 5 98.89 86.66 177.61 o -13 12 5 1677.32 1998.94 133.92 o -10 12 5 5722.15 5752.71 197.23 o -7 12 5 544.13 722.60 142.02 o -4 12 5 7237.85 7077.29 269.13 o -1 12 5 242.82 533.50 139.88 o -12 13 5 3.20 164.27 112.21 o -9 13 5 6236.68 6446.14 237.48 o -6 13 5 500.01 701.25 149.99 o -3 13 5 8418.76 8616.67 319.22 o 0 13 5 941.38 1218.71 202.16 o -11 14 5 3990.78 3994.11 338.67 o -8 14 5 1659.54 1969.80 181.32 o -5 14 5 4950.32 5261.53 258.69 o -7 15 5 2935.24 2640.85 214.54 o 0 0 6 595.59 304.74 64.26 o 1 1 6 8804.55 11408.83 182.06 o -1 2 6 5284.99 7089.18 165.47 o 2 2 6 10633.76 12693.18 190.89 o -3 3 6 32655.65 39732.38 598.23 o 0 3 6 16251.48 19417.14 606.49 o 3 3 6 20859.79 23942.57 332.79 o -5 4 6 1019.08 1556.20 65.71 o -2 4 6 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