# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' p in R3m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 181.90 _exptl_crystal_F_000 378.00 _reflns_d_resolution_high 0.7830 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' _cell_length_a 10.6226 _cell_length_b 10.6226 _cell_length_c 4.0954 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 -2 4 -3 10131.01 10361.15 363.88 o -4 5 -3 8811.11 7835.49 303.13 o -3 6 -3 7357.99 7378.90 262.94 o -5 7 -3 4924.48 4951.65 193.65 o -2 7 -3 5268.65 5045.94 187.32 o -7 8 -3 6999.11 6958.69 250.29 o -4 8 -3 2619.26 2721.21 110.75 o -6 9 -3 4183.17 4053.33 157.26 o -3 9 -3 4622.52 4507.08 182.57 o -8 10 -3 3688.29 3841.96 150.62 o -5 10 -3 5158.39 4931.08 199.03 o -2 10 -3 3297.18 3371.76 145.87 o -2 3 -2 8229.75 8515.45 204.72 o -4 4 -2 7685.86 8330.37 268.96 o -1 4 -2 10263.31 10688.05 262.21 o -3 5 -2 17483.02 17848.72 423.54 o -5 6 -2 7038.66 6910.60 169.71 o -2 6 -2 10841.85 11326.86 324.17 o -7 7 -2 9985.84 9643.51 355.34 o -4 7 -2 8372.94 8498.85 321.64 o -1 7 -2 9249.58 8854.99 320.85 o -6 8 -2 6721.36 6456.09 176.31 o -3 8 -2 9540.11 9184.07 332.87 o 0 8 -2 6512.99 6356.86 238.58 o -8 9 -2 3893.89 3661.06 105.27 o -5 9 -2 10899.08 10730.53 274.64 o -2 9 -2 3590.76 3499.28 139.86 o -10 10 -2 3638.06 3479.66 149.98 o -7 10 -2 4439.19 4311.36 113.77 o -4 10 -2 6043.36 6052.15 236.68 o -1 10 -2 4286.62 4127.06 167.39 o -9 11 -2 5031.86 4874.53 168.34 o -6 11 -2 3591.16 3353.73 140.49 o -3 11 -2 3762.24 3654.01 158.84 o -8 12 -2 2728.62 2629.44 116.44 o -5 12 -2 2806.58 2837.96 125.93 o 0 1 -1 13214.28 13452.25 444.25 o -2 2 -1 24529.31 23167.59 804.02 o -1 3 -1 20943.21 20607.81 387.90 o -3 4 -1 19850.95 21173.21 516.84 o 0 4 -1 21532.72 21400.31 441.27 o -5 5 -1 13610.53 13581.67 451.53 o -2 5 -1 18844.96 19648.67 388.26 o -4 6 -1 13331.39 13232.69 273.78 o -1 6 -1 9933.36 10075.13 147.90 o -6 7 -1 9102.73 8795.39 221.84 o -3 7 -1 6313.38 5999.35 129.66 o 0 7 -1 11578.30 12096.13 303.50 o -8 8 -1 12468.77 11910.34 425.58 o -5 8 -1 4151.77 4052.73 91.82 o -2 8 -1 8216.45 8081.13 190.46 o -7 9 -1 8349.80 7845.75 199.02 o -4 9 -1 5034.62 5092.53 96.75 o -1 9 -1 7733.99 7552.41 118.14 o -9 10 -1 4305.91 3929.71 118.69 o -6 10 -1 7696.00 7232.29 194.32 o -3 10 -1 5817.70 5679.40 129.17 o 0 10 -1 4172.72 4206.22 127.12 o -11 11 -1 2891.03 2727.85 120.56 o -8 11 -1 4641.29 4346.11 128.20 o -5 11 -1 7110.49 7134.65 153.64 o -2 11 -1 3960.30 3868.06 118.29 o -10 12 -1 4381.56 4151.12 125.41 o -7 12 -1 4495.55 4473.31 205.36 o -4 12 -1 5601.76 5656.01 128.54 o -1 12 -1 2786.89 2931.74 99.64 o -9 13 -1 4243.09 4185.72 123.62 o -6 13 -1 2945.64 2921.31 88.94 o -1 2 0 20601.40 19489.11 416.43 o -3 3 0 7190.23 6760.17 173.48 o 0 3 0 6752.74 6751.11 139.50 o -2 4 0 33088.18 31045.54 551.76 o -4 5 0 11054.13 11167.27 167.85 o -1 5 0 10087.22 10535.55 141.76 o -6 6 0 12561.47 12294.87 351.38 o -3 6 0 19044.76 19658.97 274.84 o 0 6 0 12406.14 12654.54 234.52 o -5 7 0 8687.57 9008.78 157.11 o -2 7 0 8936.24 9105.33 131.41 o -7 8 0 8554.27 8532.25 189.73 o -4 8 0 16372.63 16164.80 243.53 o -1 8 0 9036.53 8889.94 131.32 o -9 9 0 4046.80 4100.14 335.88 o -6 9 0 7449.55 7323.95 161.99 o -3 9 0 7572.44 7522.27 123.97 o 0 9 0 4194.66 4308.32 98.44 o -8 10 0 5010.08 5196.44 123.30 o -5 10 0 9948.41 10039.13 170.63 o -2 10 0 4776.24 4767.47 88.60 o -10 11 0 5294.94 5164.65 183.21 o -7 11 0 4049.17 4141.12 75.33 o -4 11 0 3630.50 3665.62 80.00 o -1 11 0 5442.48 5493.08 97.36 o -9 12 0 4872.72 4927.68 99.19 o -6 12 0 3587.35 3680.49 77.32 o -3 12 0 4758.09 4896.54 99.36 o -8 13 0 2833.47 2993.14 80.92 o -5 13 0 2909.74 3016.42 106.46 o -1 1 1 12656.20 12905.40 273.73 o 0 2 1 26950.46 23891.92 508.04 o -2 3 1 19405.83 19395.85 271.79 o -4 4 1 21442.80 22017.02 469.10 o -1 4 1 20698.19 21478.47 276.27 o -3 5 1 18715.51 19653.16 260.73 o 0 5 1 12929.19 12905.08 241.32 o -5 6 1 9737.13 9948.44 160.72 o -2 6 1 14071.94 13925.22 184.26 o -7 7 1 12113.73 12449.59 273.04 o -4 7 1 5651.88 5611.24 98.09 o -1 7 1 9079.65 8920.50 119.07 o -6 8 1 8367.52 8306.58 129.89 o -3 8 1 4451.36 4389.99 66.80 o 0 8 1 12227.61 12094.23 228.11 o -8 9 1 7940.20 7936.61 138.40 o -5 9 1 5068.58 5069.34 90.61 o -2 9 1 7739.38 7711.07 115.61 o -10 10 1 4028.06 4262.04 132.44 o -7 10 1 5909.18 5825.70 103.13 o -4 10 1 7853.66 7638.42 120.67 o -1 10 1 4401.12 4459.55 70.50 o -9 11 1 3898.25 3884.22 75.17 o -6 11 1 6812.40 6741.43 121.99 o -3 11 1 4862.88 4793.05 80.73 o 0 11 1 2757.85 2803.23 94.29 o -11 12 1 2826.19 3006.99 94.88 o -8 12 1 5255.08 5461.31 102.09 o -5 12 1 4879.86 4958.19 91.15 o -2 12 1 4524.99 4563.68 88.49 o -7 13 1 2853.64 2846.49 60.97 o -4 13 1 4266.45 4364.85 109.90 o 0 1 2 28669.50 28571.56 524.14 o -2 2 2 12949.84 13127.37 237.73 o -1 3 2 8076.44 8299.17 139.13 o -3 4 2 10546.17 10764.42 142.26 o 0 4 2 7187.58 7417.60 172.15 o -5 5 2 4859.13 5171.37 104.27 o -2 5 2 17160.43 17365.27 245.67 o -4 6 2 11280.06 11559.38 147.46 o -1 6 2 6654.52 6626.95 108.00 o -6 7 2 8884.71 9014.19 131.82 o -3 7 2 8447.42 8558.17 118.38 o 0 7 2 10281.02 10165.08 228.12 o -8 8 2 6381.66 6471.33 185.40 o -5 8 2 9188.85 9348.98 136.58 o -2 8 2 7250.05 7032.37 114.29 o -7 9 2 3535.58 3502.21 62.75 o -4 9 2 10876.12 11054.85 189.89 o -1 9 2 3981.38 3877.78 69.84 o -9 10 2 4150.66 4240.86 82.09 o -6 10 2 6383.93 6426.41 113.54 o -3 10 2 4097.04 3998.42 80.32 o 0 10 2 3918.42 3846.57 131.74 o -8 11 2 3987.71 4081.50 77.57 o -5 11 2 3475.86 3479.81 86.14 o -2 11 2 4862.95 4932.50 95.87 o -7 12 2 2828.96 2946.62 94.77 o -4 12 2 2676.08 2617.57 66.02 o 0 0 3 7732.65 7822.20 311.36 o -1 2 3 7925.23 7816.14 104.86 o -3 3 3 10946.74 10915.91 237.59 o 0 3 3 10439.09 10368.96 239.31 o -2 4 3 10515.00 10460.43 142.14 o -4 5 3 9167.69 9102.08 126.60 o -1 5 3 8767.53 8734.75 139.14 o -6 6 3 6267.34 6219.21 148.25 o -3 6 3 7355.03 7291.48 111.16 o 0 6 3 6207.51 6169.13 146.36 o -5 7 3 4780.57 4966.51 85.76 o -2 7 3 5153.67 5261.01 89.71 o -7 8 3 7382.56 7708.93 156.71 o -4 8 3 2708.73 2646.49 48.02 o -1 8 3 6749.25 6719.52 114.59 o -9 9 3 4032.31 4179.69 195.07 o -6 9 3 4693.71 4779.44 92.17 o -3 9 3 4014.86 3946.87 79.12 o 0 9 3 4899.00 5026.27 128.23 o -8 10 3 3443.26 3550.16 91.91 o -5 10 3 5230.02 5183.56 99.21 o -2 10 3 3609.55 3621.89 76.13 o -1 1 4 11044.26 10861.56 250.22 o 0 2 4 3700.64 3661.88 119.14 o -2 3 4 6067.70 6030.45 165.09 o -4 4 4 2962.00 3165.50 301.07 o -1 4 4 5552.36 5237.37 228.14 o 0 5 4 4790.40 4712.51 125.39 o -5 6 4 4258.37 4248.88 78.97 o -2 6 4 4251.45 4151.53 77.37 o -7 7 4 5038.95 5311.73 133.94 o -4 7 4 6132.70 6116.98 108.50 o -1 7 4 4372.75 4485.92 82.66 o -6 8 4 3442.01 3463.83 75.60 o -3 8 4 4551.13 4460.35 104.68 o 0 1 5 3907.61 3849.24 131.78 o -2 2 5 3583.35 3730.98 190.96 o -1 3 5 4312.32 4411.73 121.24 o