# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 607.08 _exptl_crystal_F_000 880 _reflns_d_resolution_high 0.5500 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' _cell_length_a 7.67470(10) _cell_length_b 13.0025(2) _cell_length_c 5.46400(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 98.5165(5) _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 _jana_refln_twin_domain -1 0 0 12.04 17.52 1.98 o -3 1 0 0 12.04 17.52 1.98 o 1 -2 1 0 14480.00 14220.60 81.93 o -4 -2 0 0 14480.00 14220.60 81.93 o -3 2 -1 0 14480.00 14220.60 81.93 o -2 2 0 0 14480.00 14220.60 81.93 o 1 -3 0 0 51.40 35.60 3.96 o -3 3 0 0 51.40 35.60 3.96 o 1 -4 2 0 152.19 153.18 9.89 o -4 -4 0 0 152.19 153.18 9.89 o -3 4 -2 0 152.19 153.18 9.89 o -2 4 0 0 152.19 153.18 9.89 o 1 -5 0 0 294.20 295.16 15.27 o -3 5 0 0 294.20 295.16 15.27 o 1 -6 3 0 97.69 181.40 13.85 o -4 -6 0 0 97.69 181.40 13.85 o -3 6 -3 0 97.69 181.40 13.85 o -2 6 0 0 97.69 181.40 13.85 o 1 -7 0 0 21.21 16.10 9.89 < -3 7 0 0 21.21 16.10 9.89 < 1 -8 4 0 2890.14 3304.94 76.95 o -4 -8 0 0 2890.14 3304.94 76.95 o -3 8 -4 0 2890.14 3304.94 76.95 o -2 8 0 0 2890.14 3304.94 76.95 o 1 -9 0 0 16.86 43.79 27.97 < -3 9 0 0 16.86 43.79 27.97 < 1 -10 5 0 5417.37 5786.07 257.42 o -4 -10 0 0 5417.37 5786.07 257.42 o -3 10 -5 0 5417.37 5786.07 257.42 o -2 10 0 0 5417.37 5786.07 257.42 o 1 -11 0 0 272.67 314.26 84.50 o -3 11 0 0 272.67 314.26 84.50 o 1 10 -4 0 94.37 22.60 57.64 < -4 10 -1 0 94.37 22.60 57.64 < -3 -10 4 0 94.37 22.60 57.64 < -2 -10 1 0 94.37 22.60 57.64 < 1 9 -1 0 0.47 -3.11 23.45 < -3 -9 1 0 0.47 -3.11 23.45 < 1 8 -3 0 77.81 53.68 17.52 o -4 8 -1 0 77.81 53.68 17.52 o -3 -8 3 0 77.81 53.68 17.52 o -2 -8 1 0 77.81 53.68 17.52 o 1 7 -1 0 130.54 113.60 14.41 o -3 -7 1 0 130.54 113.60 14.41 o 1 6 -2 0 14486.70 14708.30 118.03 o -4 6 -1 0 14486.70 14708.30 118.03 o -3 -6 2 0 14486.70 14708.30 118.03 o -2 -6 1 0 14486.70 14708.30 118.03 o 1 5 -1 0 111.26 118.97 9.89 o -3 -5 1 0 111.26 118.97 9.89 o 1 4 -1 0 308013.00 368547.00 1776.75 o -4 4 -1 0 308013.00 368547.00 1776.75 o -3 -4 1 0 308013.00 368547.00 1776.75 o -2 -4 1 0 308013.00 368547.00 1776.75 o 1 3 -1 0 121.80 116.74 6.22 o -3 -3 1 0 121.80 116.74 6.22 o 1 2 0 0 14309.30 14172.00 81.65 o -4 2 -1 0 14309.30 14172.00 81.65 o -3 -2 0 0 14309.30 14172.00 81.65 o -2 -2 1 0 14309.30 14172.00 81.65 o 1 1 -1 0 222.58 179.59 4.53 o -3 -1 1 0 222.58 179.59 4.53 o 1 -1 -1 0 1090.91 888.07 9.14 o -3 1 1 0 1090.91 888.07 9.14 o 1 -2 2 0 130.41 167.27 5.65 o -4 -2 -1 0 130.41 167.27 5.65 o -3 2 -2 0 130.41 167.27 5.65 o -2 2 1 0 130.41 167.27 5.65 o 1 -3 -1 0 11.27 22.32 3.67 o -3 3 1 0 11.27 22.32 3.67 o 1 -4 3 0 6069.83 6382.15 57.46 o -4 -4 -1 0 6069.83 6382.15 57.46 o -3 4 -3 0 6069.83 6382.15 57.46 o -2 4 1 0 6069.83 6382.15 57.46 o 1 -5 -1 0 27.90 36.73 6.50 o -3 5 1 0 27.90 36.73 6.50 o 1 -6 4 0 10410.10 10855.90 113.32 o -4 -6 -1 0 10410.10 10855.90 113.32 o -3 6 -4 0 10410.10 10855.90 113.32 o -2 6 1 0 10410.10 10855.90 113.32 o 1 -7 -1 0 471.70 501.57 29.12 o -3 7 1 0 471.70 501.57 29.12 o 1 -8 5 0 216.38 211.61 22.32 o -4 -8 -1 0 216.38 211.61 22.32 o -3 8 -5 0 216.38 211.61 22.32 o -2 8 1 0 216.38 211.61 22.32 o 1 -9 -1 0 5.45 1.70 20.06 < -3 9 1 0 5.45 1.70 20.06 < 1 -10 6 0 13204.90 13452.20 293.77 o -4 -10 -1 0 13204.90 13452.20 293.77 o -3 10 -6 0 13204.90 13452.20 293.77 o -2 10 1 0 13204.90 13452.20 293.77 o 1 -11 -1 0 3.86 26.27 32.49 < -3 11 1 0 3.86 26.27 32.49 < 1 -12 7 0 19432.80 19791.50 592.06 o -4 -12 -1 0 19432.80 19791.50 592.06 o -3 12 -7 0 19432.80 19791.50 592.06 o -2 12 1 0 19432.80 19791.50 592.06 o 1 9 -2 0 106.63 89.01 45.21 < -3 -9 2 0 106.63 89.01 45.21 < 1 8 -2 0 95272.30 104794.00 740.09 o -4 8 -2 0 95272.30 104794.00 740.09 o -3 -8 2 0 95272.30 104794.00 740.09 o -2 -8 2 0 95272.30 104794.00 740.09 o 1 7 -2 0 147.66 141.29 14.69 o -3 -7 2 0 147.66 141.29 14.69 o 1 6 -1 0 14176.70 14672.90 117.75 o -4 6 -2 0 14176.70 14672.90 117.75 o -3 -6 1 0 14176.70 14672.90 117.75 o -2 -6 2 0 14176.70 14672.90 117.75 o 1 5 -2 0 54.84 51.71 7.35 o -3 -5 2 0 54.84 51.71 7.35 o 1 4 0 0 126.91 153.13 9.89 o -4 4 -2 0 126.91 153.13 9.89 o -3 -4 0 0 126.91 153.13 9.89 o -2 -4 2 0 126.91 153.13 9.89 o 1 3 -2 0 662.58 572.52 13.03 o -3 -3 2 0 662.58 572.52 13.03 o 1 2 1 0 148.32 167.35 5.65 o -4 2 -2 0 148.32 167.35 5.65 o -3 -2 -1 0 148.32 167.35 5.65 o -2 -2 2 0 148.32 167.35 5.65 o 1 1 -2 0 394.19 377.93 5.95 o -3 -1 2 0 394.19 377.93 5.95 o 1 0 2 0 7870.75 7510.51 44.60 o -4 0 -2 0 7870.75 7510.51 44.60 o -3 0 -2 0 7870.75 7510.51 44.60 o -2 0 2 0 7870.75 7510.51 44.60 o 1 -1 -2 0 694.73 631.99 8.81 o -3 1 2 0 694.73 631.99 8.81 o 1 -2 3 0 21537.40 20961.70 132.01 o -4 -2 -2 0 21537.40 20961.70 132.01 o -3 2 -3 0 21537.40 20961.70 132.01 o -2 2 2 0 21537.40 20961.70 132.01 o 1 -3 -2 0 877.15 773.20 14.46 o -3 3 2 0 877.15 773.20 14.46 o 1 -4 4 0 223.28 296.67 12.43 o -4 -4 -2 0 223.28 296.67 12.43 o -3 4 -4 0 223.28 296.67 12.43 o -2 4 2 0 223.28 296.67 12.43 o 1 -5 -2 0 68.32 72.34 9.32 o -3 5 2 0 68.32 72.34 9.32 o 1 -6 5 0 28040.70 28763.50 225.37 o -4 -6 -2 0 28040.70 28763.50 225.37 o -3 6 -5 0 28040.70 28763.50 225.37 o -2 6 2 0 28040.70 28763.50 225.37 o 1 -7 -2 0 42.70 53.12 12.71 o -3 7 2 0 42.70 53.12 12.71 o 1 -8 6 0 45711.90 48266.40 492.36 o -4 -8 -2 0 45711.90 48266.40 492.36 o -3 8 -6 0 45711.90 48266.40 492.36 o -2 8 2 0 45711.90 48266.40 492.36 o 1 -9 -2 0 375.31 330.42 37.31 o -3 9 2 0 375.31 330.42 37.31 o 1 -10 7 0 135.60 145.79 32.49 o -4 -10 -2 0 135.60 145.79 32.49 o -3 10 -7 0 135.60 145.79 32.49 o -2 10 2 0 135.60 145.79 32.49 o 1 -11 -2 0 2128.96 2170.31 116.12 o -3 11 2 0 2128.96 2170.31 116.12 o 1 -12 8 0 3491.29 3386.40 224.59 o -4 -12 -2 0 3491.29 3386.40 224.59 o -3 12 -8 0 3491.29 3386.40 224.59 o -2 12 2 0 3491.29 3386.40 224.59 o 1 9 -3 0 6.23 12.71 26.84 < -3 -9 3 0 6.23 12.71 26.84 < 1 8 -1 0 66.48 53.68 17.52 o -4 8 -3 0 66.48 53.68 17.52 o -3 -8 1 0 66.48 53.68 17.52 o -2 -8 3 0 66.48 53.68 17.52 o 1 7 -3 0 816.78 845.32 33.67 o -3 -7 3 0 816.78 845.32 33.67 o 1 6 0 0 80.97 181.38 13.84 o -4 6 -3 0 80.97 181.38 13.84 o -3 -6 0 0 80.97 181.38 13.84 o -2 -6 3 0 80.97 181.38 13.84 o 1 5 -3 0 378.64 383.72 18.38 o -3 -5 3 0 378.64 383.72 18.38 o 1 4 1 0 6292.39 6399.28 57.62 o -4 4 -3 0 6292.39 6399.28 57.62 o -3 -4 -1 0 6292.39 6399.28 57.62 o -2 -4 3 0 6292.39 6399.28 57.62 o 1 3 -3 0 1475.93 1406.99 20.17 o -3 -3 3 0 1475.93 1406.99 20.17 o 1 2 2 0 21866.50 21066.40 132.67 o -4 2 -3 0 21866.50 21066.40 132.67 o -3 -2 -2 0 21866.50 21066.40 132.67 o -2 -2 3 0 21866.50 21066.40 132.67 o 1 1 -3 0 2034.30 1839.21 16.04 o -3 -1 3 0 2034.30 1839.21 16.04 o 1 0 3 0 245.67 247.40 7.07 o -4 0 -3 0 245.67 247.40 7.07 o -3 0 -3 0 245.67 247.40 7.07 o -2 0 3 0 245.67 247.40 7.07 o 1 -1 -3 0 5.79 24.30 2.54 o -3 1 3 0 5.79 24.30 2.54 o 1 -2 4 0 55285.90 55266.00 284.70 o -4 -2 -3 0 55285.90 55266.00 284.70 o -3 2 -4 0 55285.90 55266.00 284.70 o -2 2 3 0 55285.90 55266.00 284.70 o 1 -3 -3 0 564.42 570.63 15.00 o -3 3 3 0 564.42 570.63 15.00 o 1 -4 5 0 97676.20 102821.00 620.31 o -4 -4 -3 0 97676.20 102821.00 620.31 o -3 4 -5 0 97676.20 102821.00 620.31 o -2 4 3 0 97676.20 102821.00 620.31 o 1 -5 -3 0 543.14 526.66 22.06 o -3 5 3 0 543.14 526.66 22.06 o 1 -6 6 0 481.37 537.97 32.79 o -4 -6 -3 0 481.37 537.97 32.79 o -3 6 -6 0 481.37 537.97 32.79 o -2 6 3 0 481.37 537.97 32.79 o 1 -7 -3 0 5672.83 5713.50 100.61 o -3 7 3 0 5672.83 5713.50 100.61 o 1 -8 7 0 5609.14 5822.26 110.39 o -4 -8 -3 0 5609.14 5822.26 110.39 o -3 8 -7 0 5609.14 5822.26 110.39 o -2 8 3 0 5609.14 5822.26 110.39 o 1 -9 -3 0 1443.02 1472.05 62.27 o -3 9 3 0 1443.02 1472.05 62.27 o 1 -10 8 0 3271.90 3538.53 102.98 o -4 -10 -3 0 3271.90 3538.53 102.98 o -3 10 -8 0 3271.90 3538.53 102.98 o -2 10 3 0 3271.90 3538.53 102.98 o 1 -11 -3 0 38.52 43.79 26.56 < -3 11 3 0 38.52 43.79 26.56 < 1 -12 9 0 5832.55 5863.68 206.16 o -4 -12 -3 0 5832.55 5863.68 206.16 o -3 12 -9 0 5832.55 5863.68 206.16 o -2 12 3 0 5832.55 5863.68 206.16 o 1 -13 -3 0 3.15 -28.82 58.76 < -3 13 3 0 3.15 -28.82 58.76 < 1 10 -1 0 80.20 22.60 57.63 < -4 10 -4 0 80.20 22.60 57.63 < -3 -10 1 0 80.20 22.60 57.63 < -2 -10 4 0 80.20 22.60 57.63 < 1 9 -4 0 146.99 159.94 40.13 o -3 -9 4 0 146.99 159.94 40.13 o 1 8 0 0 3067.74 3308.59 77.04 o -4 8 -4 0 3067.74 3308.59 77.04 o -3 -8 0 0 3067.74 3308.59 77.04 o -2 -8 4 0 3067.74 3308.59 77.04 o 1 7 -4 0 1106.91 1285.26 45.57 o -3 -7 4 0 1106.91 1285.26 45.57 o 1 6 1 0 10745.60 10884.00 113.62 o -4 6 -4 0 10745.60 10884.00 113.62 o -3 -6 -1 0 10745.60 10884.00 113.62 o -2 -6 4 0 10745.60 10884.00 113.62 o 1 5 -4 0 1173.31 1119.25 26.06 o -3 -5 4 0 1173.31 1119.25 26.06 o 1 4 2 0 258.55 296.80 12.44 o -4 4 -4 0 258.55 296.80 12.44 o -3 -4 -2 0 258.55 296.80 12.44 o -2 -4 4 0 258.55 296.80 12.44 o 1 3 -4 0 211.71 222.22 10.74 o -3 -3 4 0 211.71 222.22 10.74 o 1 2 3 0 55360.10 55302.70 284.89 o -4 2 -4 0 55360.10 55302.70 284.89 o -3 -2 -3 0 55360.10 55302.70 284.89 o -2 -2 4 0 55360.10 55302.70 284.89 o 1 1 -4 0 856.80 820.71 10.78 o -3 -1 4 0 856.80 820.71 10.78 o 1 0 4 0 146605.00 124679.00 622.81 o -4 0 -4 0 146605.00 124679.00 622.81 o -3 0 -4 0 146605.00 124679.00 622.81 o -2 0 4 0 146605.00 124679.00 622.81 o 1 -1 -4 0 941.33 881.66 12.49 o -3 1 4 0 941.33 881.66 12.49 o 1 -2 5 0 5917.04 6712.30 45.69 o -4 -2 -4 0 5917.04 6712.30 45.69 o -3 2 -5 0 5917.04 6712.30 45.69 o -2 2 4 0 5917.04 6712.30 45.69 o 1 -3 -4 0 11823.80 11758.80 101.54 o -3 3 4 0 11823.80 11758.80 101.54 o 1 -4 6 0 7531.57 7300.27 85.89 o -4 -4 -4 0 7531.57 7300.27 85.89 o -3 4 -6 0 7531.57 7300.27 85.89 o -2 4 4 0 7531.57 7300.27 85.89 o 1 -5 -4 0 2592.42 2828.98 74.98 o -3 5 4 0 2592.42 2828.98 74.98 o 1 -6 7 0 8776.99 8904.67 119.94 o -4 -6 -4 0 8776.99 8904.67 119.94 o -3 6 -7 0 8776.99 8904.67 119.94 o -2 6 4 0 8776.99 8904.67 119.94 o 1 -7 -4 0 150.12 148.07 17.80 o -3 7 4 0 150.12 148.07 17.80 o 1 -8 8 0 12338.80 13251.60 157.19 o -4 -8 -4 0 12338.80 13251.60 157.19 o -3 8 -8 0 12338.80 13251.60 157.19 o -2 8 4 0 12338.80 13251.60 157.19 o 1 -9 -4 0 93.23 77.42 23.45 o -3 9 4 0 93.23 77.42 23.45 o 1 -10 9 0 7914.41 8008.87 164.20 o -4 -10 -4 0 7914.41 8008.87 164.20 o -3 10 -9 0 7914.41 8008.87 164.20 o -2 10 4 0 7914.41 8008.87 164.20 o 1 -11 -4 0 2.97 -1.41 23.73 < -3 11 4 0 2.97 -1.41 23.73 < 1 -12 10 0 1121.22 1132.01 69.80 o -4 -12 -4 0 1121.22 1132.01 69.80 o -3 12 -10 0 1121.22 1132.01 69.80 o -2 12 4 0 1121.22 1132.01 69.80 o 1 -13 -4 0 557.52 444.41 117.32 o -3 13 4 0 557.52 444.41 117.32 o 1 11 -5 0 688.69 834.38 121.86 o -3 -11 5 0 688.69 834.38 121.86 o 1 10 0 0 5671.39 5793.65 257.75 o -4 10 -5 0 5671.39 5793.65 257.75 o -3 -10 0 0 5671.39 5793.65 257.75 o -2 -10 5 0 5671.39 5793.65 257.75 o 1 9 -5 0 386.96 398.83 46.92 o -3 -9 5 0 386.96 398.83 46.92 o 1 8 1 0 253.24 211.66 22.32 o -4 8 -5 0 253.24 211.66 22.32 o -3 -8 -1 0 253.24 211.66 22.32 o -2 -8 5 0 253.24 211.66 22.32 o 1 7 -5 0 43.52 56.51 13.84 o -3 -7 5 0 43.52 56.51 13.84 o 1 6 2 0 28320.90 28816.10 225.79 o -4 6 -5 0 28320.90 28816.10 225.79 o -3 -6 -2 0 28320.90 28816.10 225.79 o -2 -6 5 0 28320.90 28816.10 225.79 o 1 5 -5 0 764.34 797.48 26.60 o -3 -5 5 0 764.34 797.48 26.60 o 1 4 3 0 97246.20 102565.00 618.77 o -4 4 -5 0 97246.20 102565.00 618.77 o -3 -4 -3 0 97246.20 102565.00 618.77 o -2 -4 5 0 97246.20 102565.00 618.77 o 1 3 -5 0 877.04 862.67 19.55 o -3 -3 5 0 877.04 862.67 19.55 o 1 2 4 0 5808.57 6700.96 45.61 o -4 2 -5 0 5808.57 6700.96 45.61 o -3 -2 -4 0 5808.57 6700.96 45.61 o -2 -2 5 0 5808.57 6700.96 45.61 o 1 1 -5 0 9301.79 8746.24 55.80 o -3 -1 5 0 9301.79 8746.24 55.80 o 1 0 5 0 6759.27 5945.36 45.79 o -4 0 -5 0 6759.27 5945.36 45.79 o -3 0 -5 0 6759.27 5945.36 45.79 o -2 0 5 0 6759.27 5945.36 45.79 o 1 -1 -5 0 6849.34 6559.04 46.11 o -3 1 5 0 6849.34 6559.04 46.11 o 1 -2 6 0 21999.40 22240.60 128.77 o -4 -2 -5 0 21999.40 22240.60 128.77 o -3 2 -6 0 21999.40 22240.60 128.77 o -2 2 5 0 21999.40 22240.60 128.77 o 1 -3 -5 0 319.13 328.00 11.03 o -3 3 5 0 319.13 328.00 11.03 o 1 -4 7 0 26188.90 26904.20 254.56 o -4 -4 -5 0 26188.90 26904.20 254.56 o -3 4 -7 0 26188.90 26904.20 254.56 o -2 4 5 0 26188.90 26904.20 254.56 o 1 -5 -5 0 920.74 911.02 38.49 o -3 5 5 0 920.74 911.02 38.49 o 1 -6 8 0 17984.30 17603.10 191.96 o -4 -6 -5 0 17984.30 17603.10 191.96 o -3 6 -8 0 17984.30 17603.10 191.96 o -2 6 5 0 17984.30 17603.10 191.96 o 1 -7 -5 0 15.53 48.03 13.28 o -3 7 5 0 15.53 48.03 13.28 o 1 -8 9 0 3139.12 3446.81 76.08 o -4 -8 -5 0 3139.12 3446.81 76.08 o -3 8 -9 0 3139.12 3446.81 76.08 o -2 8 5 0 3139.12 3446.81 76.08 o 1 -9 -5 0 1284.46 1288.04 61.97 o -3 9 5 0 1284.46 1288.04 61.97 o 1 -10 10 0 4630.62 4591.04 126.28 o -4 -10 -5 0 4630.62 4591.04 126.28 o -3 10 -10 0 4630.62 4591.04 126.28 o -2 10 5 0 4630.62 4591.04 126.28 o 1 -11 -5 0 28.56 53.12 28.82 < -3 11 5 0 28.56 53.12 28.82 < 1 -12 11 0 793.02 677.90 60.50 o -4 -12 -5 0 793.02 677.90 60.50 o -3 12 -11 0 793.02 677.90 60.50 o -2 12 5 0 793.02 677.90 60.50 o 1 -13 -5 0 1487.69 990.00 151.70 o -3 13 5 0 1487.69 990.00 151.70 o 1 11 -6 0 1.12 20.62 51.14 < -3 -11 6 0 1.12 20.62 51.14 < 1 10 1 0 13450.10 13468.30 294.12 o -4 10 -6 0 13450.10 13468.30 294.12 o -3 -10 -1 0 13450.10 13468.30 294.12 o -2 -10 6 0 13450.10 13468.30 294.12 o 1 9 -6 0 732.11 709.50 50.62 o -3 -9 6 0 732.11 709.50 50.62 o 1 8 2 0 45439.70 48200.10 491.68 o -4 8 -6 0 45439.70 48200.10 491.68 o -3 -8 -2 0 45439.70 48200.10 491.68 o -2 -8 6 0 45439.70 48200.10 491.68 o 1 7 -6 0 260.82 262.28 29.68 o -3 -7 6 0 260.82 262.28 29.68 o 1 6 3 0 411.89 537.68 32.77 o -4 6 -6 0 411.89 537.68 32.77 o -3 -6 -3 0 411.89 537.68 32.77 o -2 -6 6 0 411.89 537.68 32.77 o 1 5 -6 0 4199.36 4247.94 69.54 o -3 -5 6 0 4199.36 4247.94 69.54 o 1 4 4 0 7157.94 7272.92 85.56 o -4 4 -6 0 7157.94 7272.92 85.56 o -3 -4 -4 0 7157.94 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