# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1134 in P-42(1)m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 273.17 _exptl_crystal_F_000 708.00 _reflns_d_resolution_high 0.7690 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' '-y+1/2, -x+1/2, z' 'y+1/2, x+1/2, z' _cell_length_a 7.2951 _cell_length_b 7.2951 _cell_length_c 10.5779 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 1 1 0 1558.32 1568.24 70.35 o 0 2 0 50361.34 50487.84 572.39 o 1 2 0 48809.78 49889.68 460.13 o 2 2 0 41191.49 39926.31 608.04 o 1 3 0 24117.09 23428.71 333.80 o 2 3 0 15171.63 15672.05 271.78 o 3 3 0 43981.51 43759.52 921.99 o 0 4 0 12190.75 12583.13 363.37 o 1 4 0 65988.97 65630.59 738.02 o 2 4 0 30.73 78.25 81.17 o 3 4 0 15911.34 15773.48 319.86 o 4 4 0 4217.44 3863.10 415.99 o 1 5 0 523.43 597.52 117.62 o 2 5 0 989.49 932.86 145.06 o 3 5 0 51044.91 51213.08 751.84 o 4 5 0 2147.25 2251.40 288.32 o 5 5 0 19739.10 21201.61 950.20 o 0 6 0 27926.19 29351.88 881.98 o 1 6 0 32938.21 31649.48 774.57 o 2 6 0 2641.02 2622.23 190.53 o 3 6 0 6201.19 6206.58 312.09 o 4 6 0 1887.68 1951.86 266.72 o 5 6 0 1389.21 1609.14 275.76 o 6 6 0 4760.56 3982.61 560.38 o 1 7 0 3907.22 3685.47 268.93 o 2 7 0 9228.73 9792.53 436.89 o 3 7 0 3105.62 3016.76 340.95 o 4 7 0 13222.79 14517.29 685.05 o 5 7 0 11626.48 12241.85 668.67 o 6 7 0 6297.97 6364.38 1068.90 o 0 8 0 13837.46 13911.10 653.61 o 1 8 0 1527.40 1653.38 393.38 o 2 8 0 15494.27 16576.25 700.08 o 3 8 0 401.03 363.38 168.87 o 4 8 0 0.25 21.52 243.56 o 5 8 0 11.99 93.96 268.49 o 1 9 0 380.78 295.73 277.03 o 2 9 0 7891.21 7686.44 572.21 o 3 9 0 112.45 167.21 350.52 o 0 0 1 2556.97 2754.97 116.05 o -1 1 1 22522.64 22150.35 383.88 o 0 1 1 4935.21 4931.39 82.24 o 1 1 1 18098.77 19017.14 389.51 o -2 2 1 3747.69 3552.45 259.78 o -1 2 1 3665.88 3523.66 109.49 o 0 2 1 29704.06 29713.10 277.13 o 1 2 1 4364.77 4270.01 118.22 o 2 2 1 3102.99 2973.21 153.52 o -3 3 1 10231.88 9977.69 490.43 o -2 3 1 8017.62 8174.67 342.94 o -1 3 1 469.59 380.52 63.04 o 0 3 1 22100.62 22632.60 266.45 o 1 3 1 785.83 915.15 70.06 o 2 3 1 8803.05 8652.31 137.43 o 3 3 1 9513.78 9266.37 205.10 o -4 4 1 12273.97 11844.62 471.93 o -3 4 1 2450.92 2566.54 188.59 o -2 4 1 13709.82 13729.85 311.81 o -1 4 1 9351.98 9242.36 228.11 o 0 4 1 685.25 720.72 75.31 o 1 4 1 9522.18 9460.99 210.76 o 2 4 1 11574.47 11973.10 229.18 o 3 4 1 2485.24 2693.34 130.29 o 4 4 1 13331.79 12027.25 619.25 o -5 5 1 7510.40 7964.76 608.40 o -4 5 1 844.26 521.47 132.28 o -3 5 1 1209.71 1480.85 133.71 o -2 5 1 1554.70 1337.84 163.43 o -1 5 1 7770.32 7395.27 250.71 o 0 5 1 3954.58 4043.53 157.44 o 1 5 1 8966.31 8866.67 193.13 o 2 5 1 1996.81 2084.96 135.66 o 3 5 1 1193.06 1203.39 166.16 o 4 5 1 787.30 654.78 188.24 o 5 5 1 7044.14 7035.07 582.51 o -6 6 1 387.21 411.65 352.14 o -5 6 1 5550.95 6114.32 486.79 o -4 6 1 2364.09 2330.53 203.90 o -3 6 1 7965.74 8121.70 296.19 o -2 6 1 4105.07 4286.80 215.50 o -1 6 1 5224.27 5285.66 349.62 o 0 6 1 411.59 416.94 120.97 o 1 6 1 4710.25 4974.90 234.70 o 2 6 1 5152.79 5048.83 238.64 o 3 6 1 7419.85 7391.30 239.56 o 4 6 1 1714.43 1717.50 215.30 o 5 6 1 5378.37 5123.43 388.83 o 6 6 1 776.68 876.80 377.26 o -6 7 1 720.20 423.27 298.09 o -5 7 1 2010.09 1455.82 333.67 o -4 7 1 1075.45 1010.62 223.95 o -3 7 1 3733.88 3910.80 255.64 o -2 7 1 405.88 354.22 146.58 o -1 7 1 9793.51 10576.23 445.65 o 0 7 1 39.95 73.08 168.66 o 1 7 1 9292.91 9184.60 698.74 o 2 7 1 253.26 344.82 175.18 o 3 7 1 4554.84 4782.16 351.99 o 4 7 1 1123.87 1100.49 240.47 o 5 7 1 1849.02 1734.11 346.22 o 6 7 1 866.92 1663.79 374.84 o -5 8 1 3751.56 3800.00 483.10 o -4 8 1 1961.88 1963.46 372.93 o -3 8 1 5156.27 5644.84 330.40 o -2 8 1 245.72 -29.14 169.98 o -1 8 1 2248.07 2255.18 264.16 o 0 8 1 2528.14 2070.61 367.19 o 1 8 1 1761.39 1998.33 467.46 o 2 8 1 273.72 21.81 234.40 o 3 8 1 4581.83 4529.23 590.95 o 4 8 1 1910.18 1978.85 362.86 o 5 8 1 3803.81 3779.06 475.40 o -2 9 1 2685.07 3299.98 547.94 o -1 9 1 2769.60 2739.39 404.75 o 0 9 1 4384.99 4566.54 536.14 o 1 9 1 3555.57 3133.25 496.39 o 2 9 1 2775.01 2403.79 398.07 o 0 0 2 48645.04 49616.66 1260.95 o -1 1 2 23359.82 23641.64 586.71 o 0 1 2 1306.83 1478.61 99.63 o 1 1 2 24943.89 25045.48 593.04 o -2 2 2 1075.81 1031.16 176.67 o -1 2 2 20471.15 19657.35 305.48 o 0 2 2 51163.98 50774.79 506.21 o 1 2 2 18110.84 17798.74 376.43 o 2 2 2 1586.90 1459.66 158.99 o -3 3 2 43584.40 42637.66 1119.69 o -2 3 2 5707.63 5965.42 281.11 o -1 3 2 2105.04 1914.19 109.64 o 0 3 2 33.39 98.65 59.81 o 1 3 2 2834.26 2998.12 121.71 o 2 3 2 4877.48 5122.32 146.26 o 3 3 2 45110.51 43237.34 853.05 o -4 4 2 3197.93 3442.09 390.29 o -3 4 2 5145.77 5278.76 292.31 o -2 4 2 3143.96 3206.57 168.28 o -1 4 2 32073.05 31863.29 436.42 o 0 4 2 1629.68 1653.18 116.81 o 1 4 2 31230.61 30768.76 374.37 o 2 4 2 3379.33 3433.63 116.44 o 3 4 2 4758.71 4599.79 137.64 o 4 4 2 2867.73 2768.24 357.27 o -5 5 2 20183.97 19655.84 917.81 o -4 5 2 2585.00 1945.94 262.85 o -3 5 2 7571.08 7144.54 494.07 o -2 5 2 4848.61 4755.35 199.96 o -1 5 2 9949.73 10085.52 255.93 o 0 5 2 3782.39 3965.53 159.04 o 1 5 2 10159.21 10600.71 239.68 o 2 5 2 5865.94 5827.73 185.99 o 3 5 2 8291.87 8588.53 303.30 o 4 5 2 2942.34 2694.64 213.98 o 5 5 2 20203.49 21580.29 930.63 o -6 6 2 2107.84 1864.05 449.25 o -5 6 2 1096.21 840.38 246.04 o -4 6 2 2317.53 2362.56 290.31 o -3 6 2 1335.65 1441.36 206.70 o -2 6 2 12367.60 12999.14 356.90 o -1 6 2 10193.82 10346.28 314.38 o 0 6 2 4793.81 4852.79 212.64 o 1 6 2 10379.45 10483.60 278.82 o 2 6 2 11910.97 11274.11 326.47 o 3 6 2 1276.60 1467.60 208.64 o 4 6 2 2387.05 2479.92 254.91 o 5 6 2 1047.05 1437.50 267.70 o 6 6 2 2938.65 2590.28 604.65 o -6 7 2 3575.72 4128.61 433.30 o -5 7 2 724.30 588.92 255.33 o -4 7 2 10811.85 10510.79 629.39 o -3 7 2 5126.50 5280.55 334.09 o -2 7 2 8083.30 8420.29 367.80 o -1 7 2 170.40 228.57 148.46 o 0 7 2 2694.61 2709.73 284.85 o 1 7 2 171.02 181.33 225.33 o 2 7 2 9304.13 9572.55 374.52 o 3 7 2 4829.58 4335.74 240.82 o 4 7 2 11354.59 12253.44 640.93 o 5 7 2 595.98 218.57 260.90 o 6 7 2 3430.55 4526.02 616.02 o -4 8 2 2031.13 1613.97 356.88 o -3 8 2 54.84 -75.47 199.84 o -2 8 2 3387.09 3469.45 336.92 o -1 8 2 152.36 341.06 229.40 o 0 8 2 15734.63 15559.47 948.85 o 1 8 2 164.78 294.00 259.39 o 2 8 2 2740.06 3079.58 489.93 o 3 8 2 52.45 -134.74 284.04 o 4 8 2 2048.72 2249.96 485.75 o -2 9 2 4511.10 4461.06 535.08 o -1 9 2 580.71 576.00 292.53 o 0 9 2 1241.13 1097.85 310.92 o 1 9 2 646.38 425.15 342.06 o 2 9 2 4962.41 5507.51 506.54 o 0 0 3 74621.64 76971.48 1942.68 o -1 1 3 46094.78 46120.48 1294.15 o 0 1 3 6144.30 6052.41 200.65 o 1 1 3 48179.14 46767.14 736.24 o -2 2 3 29302.16 29649.42 619.45 o -1 2 3 4635.46 4480.10 184.16 o 0 2 3 2733.55 2832.74 121.56 o 1 2 3 5236.87 4936.25 185.68 o 2 2 3 27302.66 28252.71 635.43 o -3 3 3 3230.61 3271.91 246.04 o -2 3 3 22682.95 22301.46 396.62 o -1 3 3 19799.37 18875.88 345.85 o 0 3 3 63486.45 65406.09 628.55 o 1 3 3 18821.58 19535.80 328.20 o 2 3 3 23637.15 24152.04 451.20 o 3 3 3 3409.71 3379.83 252.26 o -4 4 3 28579.81 27821.37 981.12 o -3 4 3 3458.35 3592.82 266.70 o -2 4 3 17029.90 16631.56 401.75 o -1 4 3 11107.46 11547.48 287.03 o 0 4 3 7082.96 7261.27 215.88 o 1 4 3 11199.50 10866.56 208.17 o 2 4 3 17372.11 17408.14 338.86 o 3 4 3 3344.67 3675.71 190.79 o 4 4 3 25517.90 26100.95 931.52 o -5 5 3 2549.17 3297.34 453.41 o -4 5 3 139.20 -119.15 171.24 o -3 5 3 11163.80 11535.93 444.40 o -2 5 3 11123.26 10491.32 322.15 o -1 5 3 3383.22 3347.30 187.98 o 0 5 3 29241.11 29481.92 528.69 o 1 5 3 2892.43 3136.85 181.73 o 2 5 3 11765.55 11534.51 273.23 o 3 5 3 11571.93 11340.27 287.43 o 4 5 3 188.03 89.88 166.17 o 5 5 3 2472.26 2592.43 404.28 o -6 6 3 5829.75 5897.23 1780.90 o -5 6 3 5446.76 6225.13 432.65 o -4 6 3 11563.80 10525.16 494.17 o -3 6 3 9201.92 8449.75 423.91 o -2 6 3 8556.00 8404.21 355.69 o -1 6 3 8513.87 8004.92 288.46 o 0 6 3 4565.14 4812.16 225.52 o 1 6 3 7799.79 7588.74 293.83 o 2 6 3 7982.92 7658.46 370.64 o 3 6 3 8431.11 8629.68 369.64 o 4 6 3 12365.76 11670.13 700.75 o 5 6 3 5260.25 5403.96 455.27 o 6 6 3 5594.16 6291.41 922.09 o -6 7 3 1266.12 1082.42 362.21 o -5 7 3 7325.92 7715.41 538.55 o -4 7 3 1555.39 1768.03 298.52 o -3 7 3 2307.17 2415.52 293.65 o -2 7 3 3299.84 3715.10 286.26 o -1 7 3 12500.16 12333.92 481.20 o 0 7 3 4701.66 5260.30 327.85 o 1 7 3 13830.83 13979.05 487.09 o 2 7 3 3295.33 3218.51 249.99 o 3 7 3 2341.08 2172.86 515.94 o 4 7 3 1722.88 1633.00 425.95 o 5 7 3 6500.72 5776.13 521.56 o 6 7 3 1375.20 1023.10 419.02 o -4 8 3 109.98 442.81 287.43 o -3 8 3 10825.77 10431.50 629.16 o -2 8 3 3946.31 3377.40 343.66 o -1 8 3 3355.12 3598.83 383.82 o 0 8 3 351.81 409.78 233.23 o 1 8 3 2762.56 2475.11 397.05 o 2 8 3 3903.71 3870.25 309.91 o 3 8 3 9976.06 9725.52 492.54 o 4 8 3 116.84 394.48 367.15 o -2 9 3 1164.73 1260.16 345.30 o -1 9 3 8866.36 8278.03 569.36 o 0 9 3 638.46 963.84 315.36 o 1 9 3 8603.45 8009.31 551.76 o 2 9 3 1442.84 1365.41 499.82 o 0 0 4 24767.38 24933.00 914.29 o -1 1 4 731.16 685.54 166.30 o 0 1 4 228.35 189.59 95.42 o 1 1 4 423.09 333.82 128.58 o -2 2 4 6852.56 6555.79 429.60 o -1 2 4 6290.65 6560.11 261.02 o 0 2 4 86.92 48.91 93.33 o 1 2 4 5923.78 6008.57 181.11 o 2 2 4 7878.23 8620.06 440.08 o -3 3 4 1714.68 1851.83 220.12 o -2 3 4 310.14 242.79 103.15 o -1 3 4 11021.91 10984.50 302.28 o 0 3 4 955.46 1103.51 110.73 o 1 3 4 11717.46 11789.13 256.76 o 2 3 4 362.76 345.82 116.82 o 3 3 4 2644.04 2636.72 242.17 o -4 4 4 1029.77 1272.36 531.48 o -3 4 4 513.83 547.47 167.71 o -2 4 4 6654.73 6623.10 242.05 o -1 4 4 9341.45 9211.57 304.82 o 0 4 4 82.25 156.11 100.79 o 1 4 4 8593.31 8727.52 212.66 o 2 4 4 5876.55 6258.34 357.24 o 3 4 4 257.39 161.42 113.76 o 4 4 4 1368.22 1686.02 241.97 o -5 5 4 291.24 432.11 282.19 o -4 5 4 3263.85 3187.56 303.73 o -3 5 4 9993.14 9653.46 432.00 o -2 5 4 1342.71 1126.20 171.29 o -1 5 4 63.73 -36.60 117.85 o 0 5 4 165.09 290.15 123.45 o 1 5 4 181.07 192.17 108.21 o 2 5 4 1760.70 1956.67 322.82 o 3 5 4 10110.88 9728.16 486.91 o 4 5 4 3412.12 3389.78 289.83 o 5 5 4 341.15 24.76 258.38 o -6 6 4 4378.75 5423.39 717.69 o -5 6 4 1965.61 1616.02 326.09 o -4 6 4 773.24 699.68 231.47 o -3 6 4 1029.43 1187.00 233.13 o -2 6 4 1294.22 1423.15 259.11 o -1 6 4 754.70 596.25 144.20 o 0 6 4 13864.05 14106.11 361.55 o 1 6 4 442.49 437.08 153.75 o 2 6 4 1187.24 948.98 189.44 o 3 6 4 678.55 658.94 286.45 o 4 6 4 547.04 368.65 224.81 o 5 6 4 1896.96 1895.88 346.19 o 6 6 4 5131.16 4430.41 808.71 o -5 7 4 349.86 284.53 252.51 o -4 7 4 6827.38 6454.79 454.65 o -3 7 4 658.75 485.82 208.81 o -2 7 4 3969.22 3977.29 299.02 o -1 7 4 2002.83 1932.55 256.42 o 0 7 4 205.94 398.58 178.07 o 1 7 4 1820.16 1554.32 431.68 o 2 7 4 4231.10 2740.49 632.77 o 3 7 4 808.00 514.85 311.74 o 4 7 4 6859.13 6115.55 625.25 o 5 7 4 238.58 490.29 360.38 o -4 8 4 1642.84 1126.10 344.51 o -3 8 4 1056.68 1299.74 328.17 o -2 8 4 4680.72 4575.80 383.82 o -1 8 4 1504.87 1809.42 281.97 o 0 8 4 1475.50 986.23 393.30 o 1 8 4 1329.38 1066.76 459.80 o 2 8 4 4505.75 4308.44 406.82 o 3 8 4 746.91 431.80 344.41 o 4 8 4 1628.84 1874.01 648.82 o -1 9 4 1556.29 1394.06 351.85 o 0 9 4 740.19 615.13 289.98 o 1 9 4 1880.21 1475.10 439.55 o 0 0 5 9730.77 10569.30 613.02 o -1 1 5 73655.13 71281.31 1478.90 o 0 1 5 10108.78 10351.81 308.72 o 1 1 5 72537.77 73241.84 2841.63 o -2 2 5 16179.56 16548.33 671.72 o -1 2 5 7254.87 7594.59 297.43 o 0 2 5 8133.73 7917.51 282.02 o 1 2 5 6777.33 6755.55 206.97 o 2 2 5 18868.42 18808.37 429.76 o -3 3 5 15989.42 15225.27 527.80 o -2 3 5 27752.12 28195.64 557.76 o -1 3 5 13403.75 13530.12 359.44 o 0 3 5 48198.25 47502.87 785.68 o 1 3 5 14532.16 14307.10 310.60 o 2 3 5 28031.86 27901.07 539.11 o 3 3 5 16036.01 16299.16 550.99 o -4 4 5 34143.25 34849.00 2193.45 o -3 4 5 1119.58 1228.91 213.76 o -2 4 5 22083.03 21856.48 499.52 o -1 4 5 1548.24 1558.34 163.81 o 0 4 5 1704.96 1956.99 170.92 o 1 4 5 1357.02 1321.48 123.56 o 2 4 5 20853.62 20954.78 473.07 o 3 4 5 958.31 1094.63 153.43 o 4 4 5 34758.98 33696.23 1494.04 o -5 5 5 2868.38 3311.38 485.67 o -4 5 5 959.33 744.76 222.21 o -3 5 5 301.05 332.38 181.92 o -2 5 5 21460.10 22042.53 618.06 o -1 5 5 2840.70 2982.64 222.84 o 0 5 5 39476.05 38547.04 766.85 o 1 5 5 3122.47 3211.94 202.29 o 2 5 5 21737.62 21952.21 680.52 o 3 5 5 120.69 178.15 145.67 o 4 5 5 1088.14 763.29 240.35 o 5 5 5 2802.14 2134.72 585.65 o -6 6 5 7300.15 8396.59 860.81 o -5 6 5 5390.23 5269.19 429.18 o -4 6 5 16113.47 15573.23 607.74 o -3 6 5 5256.80 5048.05 371.39 o -2 6 5 11331.46 11029.92 475.04 o -1 6 5 2075.72 2077.83 224.26 o 0 6 5 227.77 394.32 147.01 o 1 6 5 2083.80 2008.73 196.38 o 2 6 5 11745.50 12518.88 691.91 o 3 6 5 5456.22 4535.02 526.81 o 4 6 5 15584.15 15622.20 684.79 o 5 6 5 5723.81 5218.61 577.27 o 6 6 5 7953.76 8568.72 1052.17 o -5 7 5 635.96 648.81 279.77 o -4 7 5 810.59 1192.49 284.09 o -3 7 5 3612.01 3062.48 343.79 o -2 7 5 5619.52 5466.21 387.76 o -1 7 5 13807.13 14308.08 489.61 o 0 7 5 8807.82 9123.78 464.37 o 1 7 5 12657.02 12480.25 467.36 o 2 7 5 6041.16 5745.09 829.03 o 3 7 5 3702.13 3344.73 518.23 o 4 7 5 1032.99 734.64 359.38 o 5 7 5 919.91 1259.51 593.63 o -3 8 5 10119.92 10566.16 643.02 o -2 8 5 637.58 407.31 260.80 o -1 8 5 2246.46 2072.20 301.32 o 0 8 5 2848.62 3301.26 377.11 o 1 8 5 2385.21 1696.63 402.19 o 2 8 5 412.69 262.24 212.44 o 3 8 5 10363.41 9753.67 1183.87 o 0 0 6 2336.09 1814.79 347.31 o -1 1 6 26134.60 25055.33 771.14 o 0 1 6 3480.47 3467.34 241.66 o 1 1 6 26137.66 24752.80 733.65 o -2 2 6 3710.42 3945.76 480.46 o -1 2 6 6907.14 7284.69 637.96 o 0 2 6 10228.73 10113.79 340.61 o 1 2 6 7462.18 7319.35 273.15 o 2 2 6 2411.12 2467.40 232.75 o -3 3 6 16119.69 16889.36 757.22 o -2 3 6 10291.02 10825.15 423.39 o -1 3 6 6410.87 6159.83 303.25 o 0 3 6 19169.68 18363.65 462.19 o 1 3 6 5194.41 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