# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag # data_I _shelx_title ' P21onc in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 352.19 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7009 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.0083 _cell_length_b 10.2948 _cell_length_c 11.7481 _cell_angle_alpha 90.000 _cell_angle_beta 99.733 _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 9 0 0 301.36 268.24 141.59 o 1 1 0 26624.01 27093.04 177.24 o 2 1 0 79905.58 80213.80 836.38 o 7 1 0 8283.01 8209.64 298.96 o 8 1 0 33200.09 33212.54 678.07 o 9 1 0 16431.15 16880.41 469.82 o 10 1 0 11174.50 12220.01 515.46 o 0 2 0 124040.10 121174.68 1100.08 o 1 2 0 63780.44 62242.50 365.40 o 2 2 0 13242.93 13077.83 106.89 o 3 2 0 5136.89 5610.90 86.47 o 4 2 0 28732.56 28738.70 330.22 o 5 2 0 50206.90 51097.37 565.59 o 6 2 0 30580.30 30596.00 340.84 o 7 2 0 15905.02 16481.79 201.25 o 8 2 0 1815.34 1869.92 70.14 o 9 2 0 1036.54 1117.85 66.11 o 10 2 0 7678.77 8802.75 443.25 o 1 3 0 4747.16 4526.59 51.49 o 2 3 0 44638.32 44810.84 357.69 o 3 3 0 52834.29 51555.17 423.46 o 4 3 0 27977.58 27498.69 296.58 o 5 3 0 4085.23 4213.28 82.69 o 6 3 0 2108.50 2014.73 59.35 o 7 3 0 6753.02 6831.44 175.89 o 8 3 0 14300.04 14490.95 291.14 o 9 3 0 17406.40 17115.61 333.52 o 10 3 0 6190.73 6274.83 257.48 o 11 3 0 609.97 1026.68 323.10 o 0 4 0 19078.49 17526.79 204.22 o 1 4 0 23691.88 23794.44 190.69 o 2 4 0 16617.10 16825.22 149.54 o 3 4 0 26.33 66.37 17.34 o 4 4 0 16402.00 16280.91 241.98 o 5 4 0 22793.33 22632.98 318.92 o 6 4 0 23547.43 23959.09 343.01 o 7 4 0 9663.12 9718.53 338.15 o 8 4 0 1485.95 1489.24 94.53 o 9 4 0 395.76 346.56 67.41 o 10 4 0 6724.69 6601.02 196.88 o 1 5 0 4323.66 4389.58 61.97 o 2 5 0 18845.62 18760.35 178.53 o 3 5 0 20302.64 20256.71 199.01 o 4 5 0 13672.93 13948.66 147.84 o 5 5 0 1539.68 1519.70 72.23 o 6 5 0 1242.53 1390.97 92.19 o 7 5 0 4595.76 4424.51 159.21 o 8 5 0 6187.08 6456.52 211.57 o 9 5 0 7432.06 7357.10 221.13 o 10 5 0 2986.38 3084.73 343.11 o 0 6 0 6853.54 6936.55 123.43 o 1 6 0 11404.03 11323.88 119.09 o 2 6 0 4683.62 4853.71 72.44 o 3 6 0 5.12 38.54 23.91 o 4 6 0 237.94 221.80 28.59 o 5 6 0 3944.15 4118.38 83.21 o 6 6 0 9122.36 8772.86 238.48 o 7 6 0 3218.59 3486.31 222.55 o 8 6 0 289.28 265.21 69.08 o 9 6 0 530.45 475.21 83.19 o 1 7 0 3448.38 3637.98 66.49 o 2 7 0 4008.52 4206.86 80.43 o 3 7 0 1929.49 1879.57 80.17 o 4 7 0 1304.53 1479.94 60.03 o 5 7 0 981.82 982.83 58.56 o 6 7 0 116.93 129.87 58.69 o 7 7 0 1313.42 1433.92 130.18 o 8 7 0 1681.87 1566.26 124.96 o 9 7 0 1202.80 1240.45 125.49 o 0 8 0 680.09 891.00 61.45 o 1 8 0 63.57 66.36 26.64 o 2 8 0 80.76 94.47 27.55 o 3 8 0 321.44 342.40 40.15 o 4 8 0 96.26 38.84 35.51 o 5 8 0 436.79 432.77 52.73 o 6 8 0 442.03 392.28 77.00 o 7 8 0 834.98 780.58 190.22 o 8 8 0 131.12 106.79 74.56 o 1 9 0 1.53 24.23 26.68 o 2 9 0 164.55 140.38 34.37 o 3 9 0 60.94 47.09 39.45 o 4 9 0 183.40 154.76 46.71 o 5 9 0 2.50 -36.41 40.97 o 6 9 0 74.06 95.87 69.79 o 7 9 0 81.19 119.55 80.78 o 8 9 0 3.14 -64.62 66.24 o 0 10 0 1080.34 1248.97 91.68 o 1 10 0 2321.17 2490.12 81.93 o 2 10 0 465.48 349.32 50.41 o 3 10 0 197.77 186.11 54.04 o 4 10 0 143.46 140.73 52.30 o 5 10 0 1059.66 909.06 81.07 o 6 10 0 2136.81 2061.10 133.38 o 7 10 0 374.03 416.13 97.07 o 1 11 0 2559.76 2613.48 115.82 o 2 11 0 3920.35 3972.57 210.67 o 3 11 0 2740.66 2677.92 144.52 o 4 11 0 1393.88 1280.77 99.42 o 5 11 0 803.94 816.64 99.93 o 6 11 0 340.66 317.63 62.55 o 0 12 0 6044.99 6387.01 240.35 o 1 12 0 5432.91 5611.29 187.87 o 2 12 0 1143.96 1120.92 128.67 o 3 12 0 1459.07 1541.71 144.83 o 4 12 0 973.50 780.26 111.49 o 5 12 0 6721.85 6744.39 204.05 o 6 12 0 4477.41 4425.68 445.35 o 1 13 0 3569.67 3631.44 277.80 o 2 13 0 5988.38 6039.47 251.89 o 3 13 0 8602.87 9258.16 312.17 o 4 13 0 3573.94 4074.59 459.70 o 1 14 0 5589.11 5890.35 365.19 o 2 14 0 3100.14 3402.15 278.41 o 3 14 0 78.53 147.77 153.77 o -10 1 1 363.14 321.46 146.85 o -9 1 1 735.13 734.67 140.14 o -8 1 1 409.59 459.38 37.75 o -7 1 1 122.70 147.11 45.26 o -6 1 1 30.03 76.25 19.29 o -5 1 1 1077.03 1080.07 38.20 o -4 1 1 1907.52 1896.36 36.96 o -3 1 1 1184.64 1310.66 29.70 o -2 1 1 203.36 271.08 15.85 o -1 1 1 308.96 317.74 11.09 o 0 1 1 18.65 26.24 6.55 o 1 1 1 6832.97 7261.25 55.07 o 2 1 1 5222.72 5013.96 71.64 o 3 1 1 3973.93 4242.93 61.11 o 4 1 1 578.42 697.34 97.30 o 5 1 1 294.85 366.76 96.06 o 6 1 1 228.82 368.70 124.12 o 7 1 1 2373.87 2192.68 164.65 o 8 1 1 1151.98 1386.09 128.02 o 9 1 1 16.60 82.47 82.04 o 10 1 1 20.42 115.65 123.46 o -11 2 1 619.70 574.58 195.73 o -10 2 1 75.38 98.01 57.98 o -9 2 1 62.49 70.73 39.94 o -8 2 1 733.33 777.18 73.82 o -7 2 1 4825.86 5002.62 91.29 o -6 2 1 9311.02 9494.29 134.02 o -5 2 1 3547.16 3746.27 68.77 o -4 2 1 3265.44 3604.08 64.33 o -3 2 1 6140.59 6372.73 90.44 o -2 2 1 7639.83 7743.79 77.30 o -1 2 1 14083.93 14007.83 99.77 o 0 2 1 9287.03 9254.77 79.84 o 1 2 1 4352.38 4520.05 41.36 o 2 2 1 102.18 106.33 13.31 o 3 2 1 2234.23 2281.82 47.54 o 4 2 1 4792.42 4604.60 75.79 o 5 2 1 3273.21 3346.85 64.62 o 6 2 1 3054.45 3161.83 76.49 o 7 2 1 1122.15 1082.58 42.37 o 8 2 1 1385.65 1561.43 110.36 o 9 2 1 4848.08 4866.69 172.93 o 10 2 1 985.10 959.04 197.00 o -10 3 1 5183.07 5355.45 163.61 o -9 3 1 3559.54 3534.09 129.35 o -8 3 1 2009.95 2050.02 91.00 o -7 3 1 19.33 -0.92 34.77 o -6 3 1 3419.64 3675.08 80.83 o -5 3 1 4696.52 4621.62 87.35 o -4 3 1 18373.04 18796.59 227.69 o -3 3 1 4148.01 3839.37 57.56 o -2 3 1 115.56 137.17 14.93 o -1 3 1 8180.37 8797.39 80.66 o 0 3 1 1800.23 1800.17 33.98 o 1 3 1 15421.17 15063.48 125.61 o 2 3 1 10678.83 10097.63 104.24 o 3 3 1 24457.35 25508.86 234.00 o 4 3 1 1325.84 1352.75 47.32 o 5 3 1 53.04 41.03 20.37 o 6 3 1 4556.33 4802.30 115.14 o 7 3 1 16292.72 16142.19 279.13 o 8 3 1 5772.28 6072.09 268.83 o 9 3 1 1868.76 1994.51 112.00 o 10 3 1 76.17 58.03 60.86 o -10 4 1 95.49 158.08 62.92 o -9 4 1 517.90 591.08 86.36 o -8 4 1 10679.22 10506.36 274.05 o -7 4 1 12765.63 13100.37 257.11 o -6 4 1 14776.63 14554.73 266.42 o -5 4 1 10253.24 10090.48 177.60 o -4 4 1 14.51 64.87 16.29 o -3 4 1 3599.65 3529.69 56.19 o -2 4 1 23212.81 22490.51 188.41 o -1 4 1 38008.31 37870.59 295.06 o 0 4 1 11978.00 11411.02 111.75 o 1 4 1 4082.21 4092.47 56.77 o 2 4 1 177.01 205.82 19.18 o 3 4 1 12993.57 12988.02 134.14 o 4 4 1 27704.55 28105.58 403.95 o 5 4 1 23159.77 22793.60 322.85 o 6 4 1 8089.24 8333.90 217.75 o 7 4 1 1379.81 1423.41 82.21 o 8 4 1 1556.56 1524.30 163.13 o 9 4 1 4993.89 4848.56 169.50 o 10 4 1 7116.84 6702.26 329.87 o -10 5 1 13111.83 12936.73 542.70 o -9 5 1 9351.76 9167.40 253.73 o -8 5 1 4473.85 4532.35 167.60 o -7 5 1 1207.49 1078.00 80.39 o -6 5 1 5573.43 5668.67 163.43 o -5 5 1 11869.43 11541.72 205.58 o -4 5 1 23692.41 23775.20 234.42 o -3 5 1 24732.92 24657.09 230.83 o -2 5 1 6952.18 7083.77 85.10 o -1 5 1 992.34 1274.24 34.57 o 0 5 1 15681.12 15841.06 142.23 o 1 5 1 9748.44 9214.75 97.89 o 2 5 1 31205.91 30728.62 247.27 o 3 5 1 22278.31 22235.80 214.40 o 4 5 1 3392.10 3390.63 62.78 o 5 5 1 1529.17 1539.37 85.73 o 6 5 1 12097.57 12459.63 249.75 o 7 5 1 17588.89 17540.26 363.63 o 8 5 1 9820.93 9796.17 452.21 o 9 5 1 8622.72 8911.65 291.33 o 10 5 1 409.59 234.55 167.15 o -10 6 1 350.55 234.53 232.03 o -9 6 1 2081.94 2075.49 135.40 o -8 6 1 15884.68 15890.30 363.42 o -7 6 1 17188.87 17513.30 378.71 o -6 6 1 15011.36 15439.86 304.28 o -5 6 1 5514.05 5497.68 89.49 o -4 6 1 927.14 1020.13 48.41 o -3 6 1 4728.03 4592.34 84.53 o -2 6 1 31778.35 31657.52 261.56 o -1 6 1 52982.24 52185.62 384.58 o 0 6 1 30929.16 30684.77 255.78 o 1 6 1 11965.15 12265.74 130.14 o 2 6 1 398.58 421.95 29.55 o 3 6 1 17982.75 17758.43 200.35 o 4 6 1 30915.28 30484.73 333.98 o 5 6 1 38937.54 37800.65 560.96 o 6 6 1 7935.80 7833.29 323.75 o 7 6 1 592.84 538.32 93.09 o 8 6 1 1875.65 1892.72 156.21 o 9 6 1 7684.06 7616.60 241.14 o -9 7 1 16911.18 16838.75 440.53 o -8 7 1 4189.65 4568.91 192.27 o -7 7 1 475.63 427.08 77.46 o -6 7 1 5768.01 5892.77 201.63 o -5 7 1 25485.97 25507.60 342.04 o -4 7 1 10633.76 10712.84 200.40 o -3 7 1 38294.00 37603.59 365.58 o -2 7 1 3647.26 3879.13 76.81 o -1 7 1 559.01 592.27 33.86 o 0 7 1 11218.79 11429.06 126.94 o 1 7 1 43218.31 43498.59 351.08 o 2 7 1 34782.40 34122.35 331.67 o 3 7 1 16786.92 16745.84 217.97 o 4 7 1 8627.32 8843.16 156.07 o 5 7 1 4021.31 3915.88 103.96 o 6 7 1 4920.75 4545.49 178.76 o 7 7 1 18385.10 17575.35 397.78 o 8 7 1 15860.51 15392.23 374.41 o 9 7 1 6187.75 6242.99 252.79 o -8 8 1 12376.03 12370.40 343.40 o -7 8 1 20581.96 20493.34 455.48 o -6 8 1 15845.09 16410.82 523.49 o -5 8 1 7076.31 6927.60 162.43 o -4 8 1 14.45 18.72 31.53 o -3 8 1 8247.68 8354.29 152.07 o -2 8 1 20014.64 20001.48 230.19 o -1 8 1 43576.02 43673.22 390.07 o 0 8 1 34846.30 34645.80 291.66 o 1 8 1 12586.81 12791.20 155.41 o 2 8 1 600.47 591.43 47.07 o 3 8 1 20792.08 21403.29 277.86 o 4 8 1 20531.87 20745.48 305.74 o 5 8 1 33454.57 32467.96 454.24 o 6 8 1 12470.98 12187.16 321.47 o 7 8 1 265.78 351.33 83.34 o 8 8 1 1995.58 1579.73 131.76 o -8 9 1 6121.51 5662.04 280.25 o -7 9 1 439.98 195.88 79.36 o -6 9 1 4695.07 4616.47 123.44 o -5 9 1 24414.27 23742.79 376.39 o -4 9 1 24421.54 24073.84 357.74 o -3 9 1 19338.06 19139.54 316.35 o -2 9 1 5883.37 6065.47 134.52 o -1 9 1 121.99 162.06 34.31 o 0 9 1 9779.70 9727.45 149.60 o 1 9 1 23895.81 24566.47 252.26 o 2 9 1 32425.74 32106.47 363.28 o 3 9 1 11998.81 12340.26 227.25 o 4 9 1 2323.35 2294.83 102.05 o 5 9 1 645.15 681.30 67.98 o 6 9 1 8584.20 8494.77 338.15 o 7 9 1 17361.27 17800.46 462.61 o 8 9 1 16396.62 15669.62 963.06 o -7 10 1 16752.00 15925.22 418.85 o -6 10 1 16182.38 15870.20 287.69 o -5 10 1 8110.99 8045.51 201.18 o -4 10 1 15.69 -42.99 42.99 o -3 10 1 7183.31 7108.12 165.32 o -2 10 1 16289.00 16271.48 270.01 o -1 10 1 23078.38 23111.06 271.73 o 0 10 1 16803.91 17527.82 225.98 o 1 10 1 4969.59 4981.05 135.49 o 2 10 1 624.38 674.27 61.05 o 3 10 1 12074.06 12579.47 262.78 o 4 10 1 19768.87 19162.38 342.50 o 5 10 1 21223.88 20908.35 359.83 o 6 10 1 12050.27 11869.98 225.49 o 7 10 1 748.26 666.85 166.53 o -6 11 1 3340.06 3247.14 164.94 o -5 11 1 12448.57 12341.48 271.50 o -4 11 1 18091.04 17858.00 372.89 o -3 11 1 16526.63 16279.61 320.18 o -2 11 1 2422.23 2406.80 144.21 o -1 11 1 100.03 142.46 56.14 o 0 11 1 4247.44 4238.53 131.55 o 1 11 1 16821.11 17110.48 329.87 o 2 11 1 13942.89 13970.30 391.73 o 3 11 1 11946.96 11667.40 264.81 o 4 11 1 2048.80 2200.15 197.71 o 5 11 1 1355.22 1308.89 131.52 o 6 11 1 5896.02 5619.64 160.07 o -6 12 1 7950.19 7678.47 399.49 o -5 12 1 4278.33 4141.43 162.81 o -4 12 1 31.46 65.72 62.89 o -3 12 1 4361.25 4155.25 199.39 o -2 12 1 12005.28 12202.44 309.40 o -1 12 1 16134.28 16737.97 341.41 o 0 12 1 5818.07 6306.50 172.83 o 1 12 1 1513.50 1558.99 120.19 o 2 12 1 34.36 31.46 71.14 o 3 12 1 4755.85 4552.97 209.24 o 4 12 1 10039.86 10101.62 254.98 o 5 12 1 10166.00 10186.84 261.19 o -4 13 1 7289.73 6859.90 597.54 o -3 13 1 6334.53 6873.99 266.61 o -2 13 1 1095.39 1025.76 148.30 o -1 13 1 3.52 -21.08 78.62 o 0 13 1 4105.06 4225.84 214.47 o 1 13 1 7849.00 8998.41 468.81 o 2 13 1 7762.61 7903.52 289.12 o 3 13 1 6256.03 6315.20 257.21 o 4 13 1 1063.16 1328.27 234.23 o -2 14 1 4028.54 3734.76 244.32 o -1 14 1 7124.05 7340.79 333.55 o 1 14 1 249.18 535.23 168.37 o 2 14 1 46.15 -76.10 199.60 o 3 14 1 1754.17 2029.65 384.22 o -10 0 2 4236.94 4557.05 425.39 o -9 0 2 17548.98 17970.56 454.30 o -8 0 2 47290.80 47363.58 830.53 o -7 0 2 19554.92 20359.70 330.90 o -6 0 2 16207.49 16934.25 388.15 o -5 0 2 502.07 554.12 38.19 o -4 0 2 28293.94 28802.60 460.82 o -3 0 2 57808.29 58009.17 873.11 o -2 0 2 68967.45 65452.21 644.28 o -1 0 2 51758.24 51802.76 450.28 o 0 0 2 2829.99 2549.15 41.81 o 1 0 2 4462.76 4651.30 78.82 o 2 0 2 79851.98 79349.95 1184.66 o 3 0 2 69076.70 69850.23 1054.88 o 4 0 2 49966.35 48770.73 754.99 o 5 0 2 16579.38 16750.61 293.67 o 6 0 2 3570.99 3887.60 168.41 o 7 0 2 2849.81 3033.46 108.04 o 8 0 2 17128.68 17035.09 846.42 o 9 0 2 28483.08 29206.04 1112.75 o 10 0 2 16250.65 15804.34 783.42 o -11 1 2 19828.67 18386.63 996.74 o -10 1 2 16521.55 17242.16 425.51 o -9 1 2 8586.71 8560.98 180.28 o -8 1 2 323.39 289.60 40.91 o -7 1 2 7031.33 7093.01 121.00 o -6 1 2 28651.02 28605.88 321.26 o -5 1 2 50441.23 50564.46 524.72 o -4 1 2 37849.51 37627.14 394.21 o -3 1 2 1674.32 1581.74 40.81 o -2 1 2 1178.92 1139.33 22.99 o -1 1 2 35567.25 35335.74 248.49 o 0 1 2 92890.07 93174.61 799.13 o 1 1 2 63025.20 62133.46 395.23 o 2 1 2 48061.23 48048.14 366.79 o 3 1 2 2626.46 2492.71 54.14 o 4 1 2 5885.15 5990.01 93.14 o 5 1 2 17736.45 18022.58 240.60 o 6 1 2 21844.31 21729.21 255.12 o 7 1 2 24732.73 25044.10 293.95 o 8 1 2 9575.81 9927.75 355.98 o 9 1 2 1527.49 1535.43 117.46 o 10 1 2 4318.67 3925.11 289.14 o -11 2 2 750.41 700.77 71.60 o -10 2 2 2802.34 2739.39 128.05 o -9 2 2 14599.44 14696.92 292.49 o -8 2 2 28851.20 29425.73 480.66 o -7 2 2 26437.75 26533.74 431.66 o -6 2 2 7944.69 8095.21 116.77 o -5 2 2 645.71 787.45 34.79 o -4 2 2 13585.84 13295.31 166.20 o -3 2 2 76197.05 76320.41 577.02 o -2 2 2 52728.67 52633.36 409.50 o -1 2 2 61986.64 60405.38 443.45 o 0 2 2 5467.42 5499.62 71.27 o 1 2 2 5013.62 5151.52 61.00 o 2 2 2 21498.44 20947.43 171.80 o 3 2 2 52287.32 50437.51 526.13 o 4 2 2 49676.91 49921.34 523.02 o 5 2 2 13871.17 13762.50 244.18 o 6 2 2 3945.47 4194.44 82.72 o 7 2 2 6023.00 6344.12 222.37 o 8 2 2 15137.19 15135.46 309.34 o 9 2 2 18279.14 18736.03 377.31 o 10 2 2 15972.68 16060.49 396.75 o -10 3 2 10366.23 10537.46 390.01 o -9 3 2 4482.09 4696.23 174.45 o -8 3 2 81.97 91.81 43.38 o -7 3 2 12052.88 11836.80 310.78 o -6 3 2 29014.59 29432.22 417.09 o -5 3 2 34966.21 35049.29 392.36 o -4 3 2 30670.55 29677.04 407.73 o -3 3 2 6262.76 6310.77 79.27 o -2 3 2 304.78 311.17 16.76 o -1 3 2 23441.20 22929.83 219.11 o 0 3 2 34450.44 33130.09 284.11 o 1 3 2 18090.24 16884.54 135.50 o 2 3 2 13237.46 12447.44 134.02 o 3 3 2 2352.42 2298.89 57.30 o 4 3 2 605.64 617.60 35.43 o 5 3 2 17260.02 17193.01 222.30 o 6 3 2 32277.18 32555.59 513.91 o 7 3 2 22038.63 21751.27 383.66 o 8 3 2 7857.28 7693.79 181.42 o 9 3 2 360.62 313.93 81.93 o 10 3 2 1199.99 1185.33 87.63 o -10 4 2 459.39 427.18 78.30 o -9 4 2 8983.12 8865.69 422.37 o -8 4 2 12131.12 12232.75 256.59 o -7 4 2 16137.99 16566.05 367.68 o -6 4 2 9550.10 9649.22 222.50 o -5 4 2 1262.68 1309.31 74.41 o -4 4 2 5557.79 5629.85 79.90 o -3 4 2 29697.37 29447.98 270.15 o -2 4 2 66011.48 65596.16 479.21 o -1 4 2 13946.44 13385.53 132.25 o 0 4 2 7715.85 7883.41 90.28 o 1 4 2 7235.60 7683.83 84.73 o 2 4 2 18624.22 18112.26 160.06 o 3 4 2 11593.42 11172.94 128.80 o 4 4 2 36964.20 37081.18 465.16 o 5 4 2 13690.14 13424.28 236.37 o 6 4 2 64.05 174.24 45.54 o 7 4 2 1922.47 2101.00 97.48 o 8 4 2 11751.61 11854.08 278.06 o 9 4 2 9384.79 9417.77 246.45 o 10 4 2 5885.69 5983.27 192.48 o -10 5 2 5176.59 4995.65 309.34 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