# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_vpark2 _shelx_title ' vpark2 in I 4/m m m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 460.92 _exptl_crystal_F_000 713.64 _reflns_d_resolution_high 0.7131 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' '-x, -y, z' '-x, y, -z' 'y, x, -z' 'y, -x, z' '-y, x, z' '-y, -x, -z' 'x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'y+1/2, x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' '-y+1/2, -x+1/2, -z+1/2' '-x, -y, -z' '-x, y, z' 'x, y, -z' 'x, -y, z' '-y, -x, z' '-y, x, -z' 'y, -x, -z' 'y, x, z' '-x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' '-y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 3.9570 _cell_length_b 3.9570 _cell_length_c 22.6343 _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 207986.05 223034.83 9694.48 o 0 2 0 211438.83 225806.78 7951.75 o 2 2 0 124766.58 136947.27 5882.70 o 1 3 0 81426.45 92383.29 2415.13 o 3 3 0 39298.12 40723.94 1851.84 o 0 4 0 54435.78 58822.88 1743.96 o 2 4 0 38057.92 39872.22 1598.55 o 1 5 0 20630.09 20827.10 381.28 o 0 1 1 19003.12 19966.37 479.24 o 1 2 1 13250.66 13255.17 393.00 o 0 3 1 9331.86 9829.75 226.59 o 2 3 1 7150.62 7302.99 191.33 o 1 4 1 5747.76 5811.10 125.77 o 3 4 1 3533.20 3585.94 108.26 o 0 5 1 3383.54 3203.04 100.98 o 2 5 1 2740.43 2775.71 76.02 o 1 1 2 41.15 45.74 14.24 o 0 2 2 16.31 163.08 18.57 o 2 2 2 28.24 38.34 18.78 o 1 3 2 197.81 232.01 28.92 o 3 3 2 316.21 399.71 45.60 o 0 4 2 193.67 123.08 38.63 o 2 4 2 246.39 246.82 26.16 o 1 5 2 336.85 354.36 29.81 o 0 1 3 36055.43 38913.01 784.01 o 1 2 3 18394.83 20878.37 492.71 o 0 3 3 11206.10 13077.53 237.07 o 2 3 3 6726.76 7430.58 163.18 o 1 4 3 4015.05 4514.41 73.20 o 3 4 3 1793.83 1611.01 37.07 o 0 5 3 1947.55 2048.35 55.83 o 2 5 3 1299.77 1263.47 48.69 o 0 0 4 18629.94 11254.86 3521.39 o 1 1 4 1511.24 1347.86 110.35 o 0 2 4 9102.91 8379.43 318.50 o 2 2 4 5541.99 5682.19 349.34 o 1 3 4 1701.67 1840.24 80.18 o 3 3 4 1233.72 1294.18 132.48 o 0 4 4 2693.30 2884.68 148.94 o 2 4 4 2001.43 2106.57 98.76 o 1 5 4 843.99 916.98 52.38 o 0 1 5 212443.02 184161.06 7225.04 o 1 2 5 118611.66 123537.36 6727.14 o 0 3 5 74224.30 81530.91 1687.67 o 2 3 5 49542.59 52188.16 1472.40 o 1 4 5 34461.52 36959.08 686.13 o 3 4 5 17559.39 16861.76 435.19 o 0 5 5 17410.59 17873.30 405.55 o 2 5 5 12750.13 11944.40 279.65 o 0 0 6 8896.03 5498.54 1859.70 o 1 1 6 17569.24 17127.96 533.30 o 0 2 6 8186.39 8529.20 250.27 o 2 2 6 6943.12 6791.08 237.93 o 1 3 6 8841.08 8534.43 182.23 o 3 3 6 5287.19 5462.04 252.56 o 0 4 6 4695.26 4550.12 127.49 o 2 4 6 3877.36 3681.81 173.04 o 1 5 6 3410.84 3265.67 78.45 o 0 1 7 17180.06 15391.19 581.07 o 1 2 7 11699.78 11646.12 390.34 o 0 3 7 9463.73 9666.28 233.49 o 2 3 7 7346.49 7723.73 321.80 o 1 4 7 5604.63 5898.06 124.84 o 3 4 7 3821.28 4151.95 166.61 o 0 5 7 4053.27 4094.41 97.36 o 2 5 7 3273.93 3416.47 112.70 o 0 0 8 96784.52 69633.53 23327.53 o 1 1 8 99789.37 87970.67 3268.76 o 0 2 8 57901.69 56386.24 1575.34 o 2 2 8 37197.29 37724.14 1518.92 o 1 3 8 36556.20 36626.97 658.43 o 3 3 8 16535.88 16098.85 600.53 o 0 4 8 17080.82 17155.29 288.43 o 2 4 8 12050.97 11247.63 324.71 o 1 5 8 8313.92 7968.61 100.39 o 0 1 9 198.61 311.20 28.69 o 1 2 9 117.23 138.56 22.13 o 0 3 9 75.46 143.26 36.11 o 2 3 9 54.20 29.59 28.09 o 1 4 9 40.92 69.61 25.44 o 3 4 9 20.57 25.53 35.86 o 0 5 9 19.09 43.76 46.77 o 0 0 10 70933.24 52704.05 17536.40 o 1 1 10 77305.51 69502.09 4754.38 o 0 2 10 42783.95 41369.42 1451.12 o 2 2 10 27536.58 27508.86 1302.81 o 1 3 10 28254.19 27918.40 789.41 o 3 3 10 12592.03 12288.30 632.57 o 0 4 10 12564.77 12796.76 535.02 o 2 4 10 8788.22 8323.53 333.87 o 1 5 10 6172.76 5885.63 178.93 o 0 1 11 1112.60 887.32 38.07 o 1 2 11 1205.91 1076.54 46.93 o 0 3 11 1354.84 1294.44 82.62 o 2 3 11 1237.04 1216.26 93.17 o 1 4 11 1037.48 1061.68 49.87 o 3 4 11 890.09 1009.72 53.68 o 0 5 11 980.80 1033.78 57.33 o 0 0 12 25321.35 22397.15 7498.92 o 1 1 12 26761.62 25547.77 2498.14 o 0 2 12 18515.15 17832.91 651.58 o 2 2 12 14161.63 14265.08 879.22 o 1 3 12 14220.21 14276.89 554.35 o 3 3 12 8601.23 9102.90 615.88 o 0 4 12 8792.28 8722.34 333.12 o 2 4 12 7042.35 7068.92 291.53 o 1 5 12 5450.00 5512.41 154.28 o 0 1 13 114394.22 111078.80 8250.57 o 1 2 13 72682.75 66507.16 2518.97 o 0 3 13 47986.31 45534.57 1519.40 o 2 3 13 33149.39 31966.94 1023.30 o 1 4 13 23646.03 22271.69 492.30 o 3 4 13 12365.39 11535.41 509.54 o 0 5 13 12210.17 11134.40 252.36 o 0 0 14 11515.26 9556.07 2612.45 o 1 1 14 3514.69 3522.17 246.66 o 0 2 14 7351.10 6563.96 151.84 o 2 2 14 5095.01 5027.36 295.46 o 1 3 14 2415.54 2266.92 97.11 o 3 3 14 1593.10 1329.55 133.34 o 0 4 14 2784.72 2603.50 96.24 o 2 4 14 2117.47 2030.30 77.61 o 0 1 15 9444.73 9144.57 497.12 o 1 2 15 5169.84 5046.64 233.98 o 0 3 15 3096.53 3209.47 216.87 o 2 3 15 1785.49 1870.06 102.89 o 1 4 15 985.42 1191.51 62.44 o 0 0 16 5148.91 4057.39 1232.94 o 1 1 16 3708.17 3581.27 227.01 o 0 2 16 2671.54 2564.87 134.38 o 2 2 16 1429.27 1458.25 183.65 o 1 3 16 1055.01 1016.24 64.34 o 3 3 16 300.50 146.56 63.52 o 0 4 16 411.89 380.14 49.19 o 2 4 16 215.20 193.17 38.28 o 0 1 17 13423.74 13042.24 1038.57 o 1 2 17 10202.39 9262.48 434.21 o 0 3 17 7718.00 7151.34 298.16 o 2 3 17 6127.39 5960.60 295.94 o 1 4 17 5004.13 4936.50 215.09 o 0 0 18 94639.52 84887.46 22013.89 o 1 1 18 63208.77 59584.89 3326.43 o 0 2 18 61392.38 62695.58 4030.91 o 2 2 18 41447.05 40454.38 2166.55 o 1 3 18 30014.41 28422.05 916.99 o 3 3 18 15453.86 15271.84 1416.34 o 0 4 18 20447.03 19630.46 727.30 o 2 4 18 14717.42 14286.78 549.75 o 0 1 19 8822.95 9057.11 681.53 o 1 2 19 6901.75 7000.53 344.27 o 0 3 19 5379.49 5533.32 162.10 o 2 3 19 4317.76 4428.45 190.19 o 1 4 19 3528.27 3407.32 124.34 o 0 0 20 90.95 -91.92 91.92 o 1 1 20 430.46 440.59 59.04 o 0 2 20 245.49 168.65 66.34 o 2 2 20 377.23 471.79 67.86 o 1 3 20 619.01 567.84 51.28 o 3 3 20 643.81 679.91 77.60 o 0 4 20 510.77 474.09 64.91 o 0 1 21 18531.66 17317.84 1306.72 o 1 2 21 11955.19 11582.51 397.98 o 0 3 21 8106.33 8484.75 597.02 o 2 3 21 5445.01 5313.65 253.36 o 1 4 21 3624.88 3468.31 146.43 o 0 0 22 2754.08 2192.49 566.50 o 1 1 22 1249.17 1083.74 86.78 o 0 2 22 2065.01 2031.34 146.20 o 2 2 22 1589.10 1572.11 158.59 o 1 3 22 891.00 882.75 97.29 o 0 4 22 983.50 1037.86 89.67 o 0 1 23 32855.22 31846.43 2453.55 o 1 2 23 22309.08 23607.32 907.27 o 0 3 23 15432.71 15746.56 895.05 o 2 3 23 10859.66 11309.38 549.41 o 0 0 24 3461.46 3715.93 716.14 o 1 1 24 4388.97 4700.07 406.09 o 0 2 24 3062.10 3399.19 219.51 o 2 2 24 2673.20 2866.67 198.34 o 1 3 24 3050.03 3477.72 175.16 o 0 1 25 3156.76 3187.85 248.52 o 1 2 25 2838.56 3014.13 118.16 o 0 3 25 2604.75 2637.19 187.82 o 0 0 26 27455.16 27811.34 5158.49 o 1 1 26 24521.14 24616.57 1707.43 o 0 2 26 18978.68 19134.56 1173.71 o 2 2 26 13316.48 14082.43 562.03 o 1 3 26 11940.63 13376.13 500.14 o 0 1 27 232.11 197.68 40.09 o 1 2 27 181.03 160.05 41.49 o 0 0 28 8502.48 8384.46 1404.63 o 1 1 28 8219.84 8284.80 658.55 o 0 2 28 5605.93 5826.15 386.04 o 0 1 29 155.37 167.53 41.82 o 1 2 29 215.15 109.82 40.40 o 0 0 30 2195.27 2860.35 462.02 o 1 1 30 2202.28 2824.03 178.50 o 0 1 31 21660.62 23106.05 1412.76 o