# # h,k,l, Fo-squared, sigma(Fo-squared), Fc and phi(calc) # data_test _shelx_title ' only test' _shelx_refln_list_code 6 _shelx_F_calc_maximum 1860.95 _exptl_crystal_F_000 138780.00 _reflns_d_resolution_high 1.5001 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z+1/2' '-x, -y, z' 'y, -x, z+1/2' _cell_length_a 60.0430 _cell_length_b 60.0430 _cell_length_c 123.0560 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_F_calc _refln_phase_calc -4 5 0 2681.84 1120.71 95.55 180.0 4 5 0 6404.26 2541.75 214.34 0.0 5 5 0 3001042.25 129354.05 1458.62 0.0 -5 6 0 3775.84 1574.43 116.99 0.0 -4 6 0 2666350.25 93749.27 1168.48 180.0 -3 6 0 30860.67 2041.36 150.28 0.0 -2 6 0 4900905.50 171248.53 1274.46 180.0 -1 6 0 10086.77 973.97 120.22 0.0 1 6 0 8752.50 827.23 115.63 180.0 2 6 0 4714237.50 164684.34 1029.69 180.0 3 6 0 32721.93 2394.91 159.99 180.0 4 6 0 2756884.00 118639.99 1226.63 180.0 6 6 0 3548155.25 152748.88 706.89 0.0 -6 7 0 21541.17 3642.40 127.21 180.0 -5 7 0 1678867.50 59479.93 1027.32 180.0 -4 7 0 48645.96 2254.82 145.85 180.0 -3 7 0 294477.59 9552.81 562.36 180.0 -2 7 0 2068.07 1260.79 63.25 180.0 -1 7 0 452110.06 14149.22 51.65 180.0 0 7 0 23108.85 3382.28 180.25 180.0 1 7 0 468134.00 16851.75 184.19 180.0 2 7 0 1554.38 1274.20 12.80 0.0 3 7 0 286072.28 10547.25 524.88 180.0 4 7 0 46304.46 3068.74 57.25 180.0 5 7 0 1681723.00 72788.84 1140.49 180.0 6 7 0 14209.50 2188.10 134.91 180.0 7 7 0 1736592.50 75196.83 920.61 0.0 -7 8 0 28892.78 2254.82 118.64 0.0 -6 8 0 213923.16 8091.75 301.52 180.0 -5 8 0 25990.73 2008.00 195.37 180.0 -4 8 0 15256.94 1527.67 98.76 180.0 -3 8 0 25517.16 1701.12 175.90 0.0 -2 8 0 67565.34 2561.70 206.61 180.0 -1 8 0 173863.42 5904.39 117.96 180.0 0 8 0 2269084.25 80280.96 496.20 0.0 1 8 0 158687.06 6164.09 466.97 0.0 2 8 0 66451.30 2461.62 200.82 180.0 3 8 0 25837.34 1841.20 200.10 180.0 4 8 0 15917.37 1734.48 154.24 180.0 5 8 0 26684.63 2655.13 181.64 180.0 6 8 0 203303.08 9492.63 478.54 0.0 7 8 0 27291.65 2635.07 183.48 0.0 8 8 0 1182053.63 51434.63 977.56 0.0 -8 9 0 335278.38 12842.29 805.90 180.0 -7 9 0 7538.37 2301.58 121.81 0.0 -6 9 0 23916.01 2848.53 44.98 180.0 -5 9 0 881872.44 27338.83 403.03 0.0 -4 9 0 3115.40 1314.21 88.46 180.0 -3 9 0 7238.24 1407.64 49.09 0.0 -2 9 0 27938.77 1634.40 158.94 0.0 -1 9 0 170854.75 5663.70 103.40 180.0 1 9 0 168419.34 6431.18 346.63 0.0 2 9 0 27551.87 1521.02 226.64 0.0 3 9 0 3815.95 1427.59 73.87 0.0 4 9 0 3002.02 1521.02 63.91 0.0 5 9 0 909336.88 39626.89 476.52 0.0 6 9 0 16731.19 2428.26 158.17 0.0 7 9 0 3002.02 2448.32 66.84 180.0 8 9 0 390081.66 18132.29 593.48 0.0 9 9 0 235891.78 10640.15 645.55 0.0 -9 10 0 414404.41 15770.74 687.33 180.0 -7 10 0 236846.13 9719.61 209.08 180.0 -6 10 0 286251.72 10573.65 42.50 0.0 -5 10 0 6417.66 1707.77 102.81 180.0 -4 10 0 1076268.75 33129.21 714.85 0.0 -3 10 0 192596.41 6604.31 459.65 0.0 -2 10 0 504571.78 16050.49 523.34 180.0 -1 10 0 12361.65 1420.94 86.63 0.0 0 10 0 8412.26 2114.73 130.24 180.0 1 10 0 14529.79 1581.09 133.00 0.0 2 10 0 492370.22 15483.59 676.46 180.0 3 10 0 229060.50 7605.09 410.13 180.0 4 10 0 1006228.94 35744.12 953.88 0.0 5 10 0 6938.00 1641.05 108.91 0.0 6 10 0 298766.72 13636.16 415.83 180.0 7 10 0 214497.45 10820.67 515.41 0.0 8 10 0 7164.77 2908.60 1.03 180.0 9 10 0 393497.84 18339.20 368.86 180.0 10 10 0 184384.28 9026.03 393.09 0.0 -10 11 0 30994.11 3395.58 267.82 0.0 -9 11 0 1952131.25 69339.95 1652.17 180.0 -8 11 0 40940.79 3335.62 176.73 180.0 -7 11 0 146111.84 5824.16 683.47 0.0 -6 11 0 161768.56 6297.10 348.75 180.0 -5 11 0 83662.80 3482.36 272.10 180.0 -4 11 0 231775.69 9253.00 651.78 180.0 -3 11 0 53088.97 3042.03 354.30 0.0 -2 11 0 11541.07 1747.88 190.21 0.0 -1 11 0 17605.18 1774.49 140.20 0.0 0 11 0 3882.56 2314.89 45.38 180.0 1 11 0 16244.21 1874.56 113.77 0.0 2 11 0 11787.89 1594.39 169.96 180.0 3 11 0 51854.78 2501.63 251.38 180.0 4 11 0 212302.72 8338.78 484.45 180.0 5 11 0 81247.84 3609.14 285.89 180.0 6 11 0 163563.22 7218.71 473.61 0.0 7 11 0 140067.03 7184.93 531.55 0.0 8 11 0 45637.28 4443.02 375.06 180.0 9 11 0 1873270.75 81227.91 1080.39 180.0 10 11 0 41547.90 5163.42 307.51 180.0 11 11 0 2107709.50 91081.58 1104.93 0.0 -11 12 0 165484.55 7872.17 336.99 180.0 -10 12 0 149820.41 7158.54 386.64 180.0 -9 12 0 484778.94 18498.60 136.66 180.0 -8 12 0 563305.31 20620.51 502.21 180.0 -7 12 0 40080.20 3869.26 228.54 180.0 -6 12 0 508801.84 15911.14 608.34 0.0 -5 12 0 37078.28 2928.66 205.78 180.0 -4 12 0 132956.02 4883.56 727.63 0.0 -3 12 0 107144.72 4162.53 478.12 180.0 -2 12 0 4529.69 2221.46 129.09 180.0 -1 12 0 5870.61 1661.11 129.40 180.0 0 12 0 106418.44 4676.64 182.71 180.0 1 12 0 8765.91 2014.65 110.09 180.0 2 12 0 6804.57 1340.92 62.58 180.0 3 12 0 108886.61 4089.69 288.92 180.0 4 12 0 131635.34 5177.03 334.46 180.0 5 12 0 39793.37 3422.29 228.23 180.0 6 12 0 483017.97 17344.75 722.43 0.0 7 12 0 37551.86 3569.03 231.44 180.0 8 12 0 563637.94 25096.58 542.14 180.0 9 12 0 516880.00 24123.24 614.08 0.0 10 12 0 149687.41 8378.90 303.78 180.0 11 12 0 184617.61 10006.75 210.32 0.0 -12 13 0 662678.19 24897.05 386.76 180.0 -11 13 0 1383175.50 49713.88 862.20 0.0 -10 13 0 142349.41 16664.89 440.04 180.0 -9 13 0 582091.06 20913.99 142.13 0.0 -7 13 0 942765.75 33602.16 1075.04 0.0 -6 13 0 85210.56 3715.87 271.34 0.0 -5 13 0 384170.88 12555.15 701.23 180.0 -4 13 0 843379.25 26724.43 595.15 180.0 -3 13 0 67498.65 3735.82 193.37 0.0 -2 13 0 462670.91 14936.75 284.55 0.0 -1 13 0 299481.44 9713.27 514.95 0.0 0 13 0 44976.85 7111.45 403.63 180.0 1 13 0 291915.44 10987.47 349.97 0.0 2 13 0 468041.22 14970.54 574.96 180.0 3 13 0 66651.44 3382.28 305.63 0.0 4 13 0 907915.88 28572.92 744.38 0.0 5 13 0 382156.69 17018.55 174.32 180.0 6 13 0 84583.48 4162.74 343.43 180.0 7 13 0 927169.31 33035.26 966.58 0.0 9 13 0 600109.31 26437.29 754.01 180.0 10 13 0 155344.78 12361.96 243.60 0.0 11 13 0 1429246.50 63055.50 114.39 180.0 12 13 0 703738.69 32061.92 359.05 0.0 13 13 0 1077203.00 39193.01 927.56 180.0 -13 14 0 55437.22 4116.08 166.08 0.0 -12 14 0 154657.55 7111.03 277.86 180.0 -11 14 0 17118.20 9239.48 207.40 180.0 -10 14 0 65510.69 4709.79 243.79 180.0 -9 14 0 207439.22 22328.60 504.12 0.0 -8 14 0 448994.72 17177.95 469.54 0.0 -7 14 0 1019063.75 32655.21 380.17 180.0 -6 14 0 186185.27 6837.61 352.59 180.0 -5 14 0 563452.06 18305.42 447.73 180.0 -4 14 0 270335.31 8945.79 295.35 0.0 -2 14 0 121254.90 4590.08 502.30 0.0 -1 14 0 73609.40 3809.19 155.72 180.0 0 14 0 3994581.50 172669.47 1847.07 0.0 1 14 0 73576.05 4322.89 305.62 0.0 2 14 0 124983.55 4582.69 337.67 0.0 4 14 0 261082.30 8405.29 431.99 0.0 5 14 0 506579.72 18966.27 459.75 0.0 6 14 0 178493.64 7424.57 918.95 180.0 7 14 0 911658.31 33742.56 404.57 180.0 8 14 0 451203.22 17111.45 711.12 0.0 10 14 0 66938.27 4849.88 267.27 180.0 12 14 0 151595.02 7938.68 336.29 0.0 13 14 0 55470.59 4162.74 240.02 180.0 14 14 0 82001.73 4736.50 150.18 180.0 -14 15 0 13048.78 2962.01 10.66 180.0 -13 15 0 453744.16 14862.86 668.22 180.0 -11 15 0 4462.97 2841.88 60.20 180.0 -10 15 0 8612.41 3902.62 127.93 0.0 -9 15 0 137112.20 5750.27 580.98 180.0 -7 15 0 472497.22 35189.89 493.12 180.0 -6 15 0 265377.84 9106.26 481.35 180.0 -5 15 0 330201.59 10953.69 756.44 180.0 -4 15 0 1219639.00 38152.12 905.79 0.0 -3 15 0 1067943.63 33408.96 1518.83 0.0 -2 15 0 158526.55 6190.48 451.54 0.0 -1 15 0 164283.17 5910.73 375.60 0.0 1 15 0 157959.70 6744.71 455.94 180.0 2 15 0 159173.72 6130.31 344.05 0.0 3 15 0 1047256.69 32768.17 881.16 0.0 4 15 0 1336143.25 41534.50 493.80 0.0 5 15 0 337920.69 12975.31 542.41 180.0 6 15 0 255537.91 10093.31 230.30 180.0 9 15 0 138092.89 5957.18 279.12 180.0 10 15 0 15130.16 3589.09 137.75 0.0 11 15 0 9059.39 4763.21 12.92 0.0 12 15 0 3622.45 3062.09 39.82 180.0 13 15 0 448735.06 17364.81 285.18 180.0 14 15 0 16357.69 3702.47 0.82 180.0 15 15 0 8605.76 4329.54 148.41 180.0 -15 16 0 48619.35 4609.71 268.95 180.0 -14 16 0 52408.48 3822.60 138.93 180.0 -13 16 0 42208.34 3342.27 196.52 180.0 -12 16 0 39720.00 3489.01 192.23 0.0 -11 16 0 10293.58 3455.65 90.72 180.0 -10 16 0 91648.16 4676.43 206.95 180.0 -9 16 0 27251.63 3542.43 51.91 0.0 -8 16 0 1508112.88 54389.46 896.28 180.0 -7 16 0 489588.56 16584.66 417.37 0.0 -6 16 0 300541.38 10320.29 226.87 0.0 -4 16 0 592130.56 41134.40 432.18 0.0 -3 16 0 68639.38 4583.11 244.64 0.0 -2 16 0 110267.43 9039.75 250.00 180.0 -1 16 0 2451192.75 75570.54 464.78 0.0 0 16 0 1811116.00 64323.37 1123.42 180.0 1 16 0 2423794.75 86691.02 519.36 0.0 2 16 0 104690.28 4769.86 411.00 180.0 3 16 0 68279.18 5470.30 108.32 180.0 4 16 0 591650.38 41274.80 951.70 0.0 6 16 0 285471.59 10907.24 398.21 0.0 7 16 0 486733.00 18912.43 239.36 180.0 8 16 0 1576318.25 56424.80 969.65 180.0 9 16 0 20547.14 3042.03 164.90 180.0 10 16 0 86578.18 4242.87 152.37 0.0 11 16 0 10073.47 3308.91 98.21 180.0 12 16 0 37064.88 4476.38 198.44 180.0 13 16 0 38132.28 4576.46 43.06 180.0 14 16 0 52034.99 5650.50 185.90 180.0 15 16 0 43262.43 3942.63 46.39 0.0 16 16 0 298207.25 10540.92 280.80 180.0 -16 17 0 21027.47 4396.26 151.82 180.0 -15 17 0 23702.56 5323.56 44.41 0.0 -14 17 0 7858.56 3609.14 135.61 180.0 -13 17 0 87992.45 4943.31 124.48 0.0 -12 17 0 12888.64 4563.05 197.82 0.0 -11 17 0 659448.88 20954.11 708.76 180.0 -10 17 0 51788.07 3595.74 188.03 180.0 -9 17 0 150481.25 5904.39 338.33 180.0 -8 17 0 40587.25 3255.49 162.47 180.0 -7 17 0 1530361.38 47111.64 767.76 0.0 -6 17 0 25323.65 2468.38 215.38 0.0 -5 17 0 19479.75 3102.10 126.58 180.0 -4 17 0 47605.27 3275.55 209.17 180.0 -3 17 0 46477.91 2995.37 237.33 0.0 -2 17 0 122722.29 5717.54 158.34 180.0 -1 17 0 143310.08 6951.62 504.32 180.0 0 17 0 20820.67 3342.27 203.18 180.0 1 17 0 156472.22 7090.97 286.50 180.0 2 17 0 120734.45 4503.51 443.31 180.0 3 17 0 41647.99 2995.37 202.12 0.0 4 17 0 44449.85 3002.02 197.01 180.0 5 17 0 22815.26 2962.01 7.24 180.0 6 17 0 22535.08 3335.62 200.41 0.0 7 17 0 1518252.38 54009.42 1043.45 0.0 8 17 0 34856.71 3168.82 88.52 180.0 9 17 0 150380.97 5697.48 281.56 180.0 10 17 0 56084.36 3889.32 188.64 180.0 11 17 0 630263.69 19693.63 569.67 180.0 12 17 0 14229.55 5116.75 30.81 0.0 13 17 0 97065.14 6477.73 222.22 0.0 15 17 0 17298.30 4189.45 232.62 180.0 16 17 0 12414.96 3449.00 119.99 180.0 17 17 0 81387.95 4789.92 279.98 0.0 -17 18 0 9459.70 4769.86 52.47 180.0 -16 18 0 152455.38 6384.73 151.92 180.0 -15 18 0 33122.25 4202.86 205.34 180.0 -14 18 0 20393.64 3455.65 156.56 0.0 -13 18 0 11094.10 4616.47 122.49 0.0 -12 18 0 153309.44 6698.26 446.75 180.0 -11 18 0 19719.92 3442.35 157.50 0.0 -10 18 0 36037.50 3082.04 141.02 180.0 -9 18 0 13489.00 3048.69 180.20 180.0 -8 18 0 114703.38 4208.98 659.57 0.0 -7 18 0 294477.59 9059.81 351.46 180.0 -6 18 0 86331.26 3829.25 305.18 180.0 -5 18 0 180781.27 6023.69 318.91 180.0 -4 18 0 102121.97 4322.89 322.21 180.0 -3 18 0 10613.76 2308.23 73.00 180.0 -2 18 0 342129.69 11040.26 592.70 0.0 -1 18 0 12701.89 2955.36 116.55 0.0 0 18 0 25023.53 3308.91 159.23 0.0 1 18 0 9419.69 2494.98 178.74 0.0 2 18 0 341128.88 11013.86 441.41 0.0 3 18 0 15830.60 2848.53 21.98 0.0 4 18 0 96724.91 4082.72 343.86 180.0 5 18 0 213223.27 8165.65 504.22 0.0 6 18 0 84803.59 3789.24 301.88 180.0 7 18 0 319461.19 11007.53 433.73 0.0 8 18 0 124884.33 5690.09 323.19 0.0 9 18 0 8759.26 4029.41 83.15 180.0 10 18 0 33896.05 3115.40 144.90 0.0 11 18 0 19479.75 2781.92 186.59 0.0 12 18 0 157765.47 6684.54 248.32 180.0 14 18 0 17271.59 3869.26 17.57 0.0 15 18 0 27932.12 4456.32 246.26 180.0 16 18 0 160321.23 8718.83 438.34 0.0 18 18 0 417040.44 14842.80 583.88 180.0 -17 19 0 52308.41 5937.33 203.37 180.0 -16 19 0 5537.02 3362.22 114.07 180.0 -15 19 0 83836.27 4956.61 216.11 0.0 -14 19 0 44549.93 3749.13 159.38 180.0 -13 19 0 75017.05 4923.25 195.59 180.0 -12 19 0 5203.53 3042.03 157.04 180.0 -11 19 0 166391.38 6757.38 225.27 0.0 -10 19 0 64463.25 4356.25 203.18 0.0 -9 19 0 109240.27 5103.14 237.99 0.0 -8 19 0 7424.99 3575.78 56.25 180.0 -7 19 0 134483.58 4930.01 409.03 180.0 -6 19 0 7545.02 3195.42 138.44 0.0 -5 19 0 30100.16 3202.18 179.05 0.0 -3 19 0 126898.54 4622.80 345.05 180.0 -2 19 0 82715.57 4256.17 256.02 180.0 -1 19 0 28966.16 3102.10 215.41 180.0 0 19 0 7311.61 2975.32 109.61 180.0 1 19 0 29906.76 3649.15 202.68 0.0 2 19 0 75130.43 3922.68 368.86 0.0 3 19 0 126285.19 4443.34 341.27 180.0 4 19 0 4809.87 2735.15 117.34 180.0 5 19 0 26097.56 3022.08 150.78 180.0 6 19 0 8632.47 2875.24 5.02 0.0 7 19 0 127785.33 5383.95 169.44 180.0 9 19 0 112642.69 5036.63 307.16 0.0 10 19 0 59093.04 3935.98 212.19 180.0 11 19 0 158559.31 5930.79 420.22 0.0 13 19 0 65857.58 4382.95 256.91 0.0 14 19 0 39252.98 4829.93 233.76 180.0 15 19 0 83729.54 5570.38 293.55 0.0 16 19 0 5330.21 4649.83 79.83 0.0 17 19 0 35730.61 4276.23 259.64 180.0 18 19 0 9466.35 3795.89 130.20 180.0 19 19 0 133309.64 15270.35 142.00 0.0 -18 20 0 163890.45 18439.49 177.79 180.0 -17 20 0 28932.80 7545.02 221.54 180.0 -16 20 0 21948.02 4496.33 154.75 0.0 -15 20 0 6451.02 5897.32 122.89 180.0 -14 20 0 20086.87 3815.95 25.83 0.0 -13 20 0 131854.91 6524.08 261.47 180.0 -12 20 0 8358.95 3762.53 72.57 0.0 -11 20 0 9986.69 3395.58 102.17 180.0 -10 20 0 59953.62 3789.24 188.46 180.0 -9 20 0 20553.79 3208.83 305.77 180.0 -8 20 0 17992.09 3228.89 117.91 0.0 -7 20 0 232015.33 7472.07 519.11 0.0 -6 20 0 18132.18 2721.85 153.68 0.0 -5 20 0 293036.53 9319.50 508.15 0.0 -4 20 0 267666.53 7685.32 749.68 180.0 -3 20 0 176391.77 6003.63 502.08 0.0 -2 20 0 109960.23 4182.59 393.12 180.0 -1 20 0 10934.05 2361.55 150.05 0.0 0 20 0 89913.69 4296.18 310.53 180.0 1 20 0 14016.10 3088.70 202.64 0.0 2 20 0 110840.67 4049.57 205.26 180.0 3 20 0 176278.81 5850.55 217.73 0.0 4 20 0 291209.25 8445.41 352.66 180.0 5 20 0 287786.66 9106.26 224.15 180.0 6 20 0 13569.13 3989.29 145.18 180.0 7 20 0 207993.42 7904.90 339.83 180.0 8 20 0 18972.71 3162.07 156.11 0.0 9 20 0 30747.29 4623.12 291.68 180.0 10 20 0 56524.67 3502.31 327.79 180.0 11 20 0 17778.63 4556.40 116.33 0.0 12 20 0 12648.47 4182.80 82.68 0.0 13 20 0 138953.30 6678.20 233.19 180.0 14 20 0 23842.64 3228.89 61.44 0.0 15 20 0 10193.50 5170.17 211.18 180.0 16 20 0 24696.58 5183.47 168.55 0.0 17 20 0 12301.58 4116.08 11.40 180.0 18 20 0 139967.83 12989.03 272.78 0.0 19 20 0 8952.66 5423.64 3.57 0.0 20 20 0 49386.50 5830.60 250.14 0.0