# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' p in P1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 192.08 _exptl_crystal_F_000 499.00 _reflns_d_resolution_high 0.7704 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 7.2860 _cell_length_b 11.2459 _cell_length_c 11.4622 _cell_angle_alpha 72.214 _cell_angle_beta 73.574 _cell_angle_gamma 83.498 _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 -8 -14 18.89 9.60 10.81 o -1 -8 -14 531.48 564.16 23.74 o -2 -7 -14 91.75 78.60 21.60 o -1 -7 -14 84.25 86.33 16.48 o -2 -6 -14 32.62 36.97 11.46 o -1 -6 -14 407.95 448.13 32.97 o 0 -6 -14 83.25 44.98 28.03 o -3 -5 -14 106.70 106.72 11.36 o -2 -5 -14 155.27 146.40 14.99 o -1 -5 -14 122.80 117.62 17.41 o 0 -5 -14 478.91 481.93 25.99 o -3 -4 -14 431.94 424.00 17.13 o -2 -4 -14 6.32 11.36 10.81 o -1 -4 -14 173.38 175.44 18.16 o 0 -4 -14 59.49 68.63 18.25 o -5 -3 -14 2.08 -4.84 16.02 o -4 -3 -14 239.32 253.67 24.86 o -3 -3 -14 90.82 86.94 10.70 o -2 -3 -14 153.34 157.85 15.06 o -1 -3 -14 44.22 36.22 15.65 o 0 -3 -14 219.59 226.94 22.91 o -5 -2 -14 252.97 289.25 28.50 o -4 -2 -14 108.30 20.21 26.08 o -3 -2 -14 755.81 793.10 19.22 o -2 -2 -14 49.74 56.76 11.27 o -1 -2 -14 219.74 242.23 17.17 o 0 -2 -14 93.84 121.11 12.13 o -4 -1 -14 533.76 544.13 31.11 o -3 -1 -14 564.58 618.64 44.89 o -2 -1 -14 352.55 364.40 36.41 o -1 -1 -14 90.75 84.84 15.80 o -3 0 -14 440.90 519.55 29.90 o -2 0 -14 37.07 44.05 25.71 o -1 -10 -13 114.23 115.38 16.20 o -2 -9 -13 63.73 49.73 10.43 o -1 -9 -13 15.10 4.37 11.83 o 0 -9 -13 230.48 231.51 20.39 o -2 -8 -13 92.90 53.55 18.81 o -1 -8 -13 45.97 56.52 21.60 o 0 -8 -13 118.12 86.14 17.97 o 1 -8 -13 93.90 102.53 20.58 o -2 -7 -13 122.93 160.09 13.32 o -1 -7 -13 3.11 5.03 10.34 o 0 -7 -13 189.90 212.61 19.55 o 1 -7 -13 19.17 13.51 15.93 o -3 -6 -13 68.22 75.81 8.76 o -2 -6 -13 27.10 29.43 10.25 o -1 -6 -13 43.99 55.87 21.60 o 0 -6 -13 215.93 236.17 30.36 o 1 -6 -13 56.05 60.54 18.81 o -3 -5 -13 65.37 66.21 8.94 o -2 -5 -13 120.07 110.92 12.57 o -1 -5 -13 28.05 19.00 12.39 o 0 -5 -13 171.88 157.84 18.62 o 1 -5 -13 11.71 6.14 23.18 o -4 -4 -13 89.07 88.09 8.10 o -3 -4 -13 18.17 23.00 12.85 o -2 -4 -13 155.53 166.42 21.51 o -1 -4 -13 25.14 24.12 12.20 o 0 -4 -13 114.83 111.57 17.51 o 1 -4 -13 70.44 105.79 31.94 o 2 -4 -13 44.53 43.68 20.86 o -5 -3 -13 28.67 19.83 18.16 o -4 -3 -13 286.03 288.78 13.13 o -3 -3 -13 11.27 18.49 7.50 o -2 -3 -13 113.97 134.39 10.81 o -1 -3 -13 60.84 59.59 10.92 o 0 -3 -13 28.33 53.27 16.11 o 1 -3 -13 130.12 151.89 34.27 o 2 -3 -13 23.80 46.01 20.76 o -6 -2 -13 144.40 163.72 26.45 o -5 -2 -13 36.62 46.47 32.32 o -4 -2 -13 81.02 88.28 19.74 o -3 -2 -13 8.04 19.46 13.60 o -2 -2 -13 47.59 48.78 9.88 o -1 -2 -13 20.28 18.07 8.91 o 0 -2 -13 82.34 83.21 13.57 o 1 -2 -13 121.61 119.94 34.46 o -6 -1 -13 135.50 137.64 26.45 o -5 -1 -13 75.99 82.79 21.88 o -4 -1 -13 128.90 136.34 35.29 o -3 -1 -13 8.48 -4.10 12.30 o -2 -1 -13 17.65 23.74 13.41 o -1 -1 -13 55.12 52.43 14.16 o 0 -1 -13 21.92 16.72 8.86 o 1 -1 -13 50.99 54.16 9.90 o -5 0 -13 67.87 69.01 22.72 o -4 0 -13 22.37 15.27 18.16 o -3 0 -13 17.44 14.99 14.90 o -2 0 -13 7.55 13.32 13.41 o -1 0 -13 57.60 63.70 15.65 o 0 0 -13 65.58 78.69 14.44 o 1 0 -13 92.97 109.10 21.28 o -5 1 -13 22.53 16.02 31.38 o -4 1 -13 45.62 68.07 21.79 o -3 1 -13 25.06 30.27 25.89 o -2 1 -13 3.28 8.85 13.88 o -1 1 -13 86.73 83.81 16.30 o 0 1 -13 37.73 34.18 13.60 o -4 2 -13 5.88 11.46 18.81 o -3 2 -13 83.51 84.37 21.79 o -2 2 -13 79.58 92.94 30.45 o -1 2 -13 54.77 -1.12 11.55 o 0 -10 -12 35.53 28.87 14.81 o 1 -10 -12 395.51 432.85 40.88 o -1 -9 -12 105.84 110.92 21.97 o 0 -9 -12 145.87 138.85 17.88 o 1 -9 -12 112.60 111.29 19.55 o -2 -8 -12 636.59 669.30 18.53 o -1 -8 -12 422.99 457.34 18.72 o 0 -8 -12 211.03 222.75 18.34 o 1 -8 -12 366.31 375.95 23.74 o 2 -8 -12 54.02 65.65 20.49 o -3 -7 -12 94.29 96.29 7.72 o -2 -7 -12 488.11 533.52 16.20 o -1 -7 -12 33.40 28.50 11.36 o 0 -7 -12 256.43 253.58 18.62 o 1 -7 -12 10.28 20.39 15.09 o 2 -7 -12 199.47 184.48 23.46 o -3 -6 -12 178.15 176.10 13.51 o -2 -6 -12 720.87 756.65 18.53 o -1 -6 -12 347.60 325.01 16.58 o 0 -6 -12 287.69 297.45 28.87 o 1 -6 -12 193.72 200.59 20.21 o 2 -6 -12 31.28 37.06 18.25 o -4 -5 -12 712.05 679.54 10.90 o -3 -5 -12 5.97 10.90 5.96 o -2 -5 -12 1211.44 1125.80 22.91 o -1 -5 -12 240.03 213.63 14.81 o 0 -5 -12 1348.72 1332.35 31.57 o 1 -5 -12 204.42 236.45 31.38 o 2 -5 -12 326.49 319.51 25.52 o 3 -5 -12 407.98 442.62 31.01 o -4 -4 -12 728.47 653.84 16.86 o -3 -4 -12 117.67 123.76 14.34 o -2 -4 -12 555.35 537.06 24.02 o -1 -4 -12 365.76 369.34 25.71 o 0 -4 -12 390.79 394.38 20.11 o 1 -4 -12 273.69 267.83 21.51 o 2 -4 -12 7.31 13.69 16.30 o 3 -4 -12 263.75 279.38 45.26 o -5 -3 -12 369.50 326.87 25.34 o -4 -3 -12 841.53 795.86 26.41 o -3 -3 -12 16.07 21.07 9.18 o -2 -3 -12 1092.84 1027.08 36.69 o -1 -3 -12 231.48 229.27 10.90 o 0 -3 -12 943.74 899.22 27.66 o 1 -3 -12 292.52 294.09 22.35 o 2 -3 -12 65.22 59.98 19.74 o 3 -3 -12 258.58 234.12 44.15 o -7 -2 -12 305.62 8.48 27.48 o -6 -2 -12 73.03 75.61 21.79 o -5 -2 -12 269.70 280.59 38.74 o -4 -2 -12 214.92 252.56 21.79 o -3 -2 -12 132.51 147.14 17.51 o -2 -2 -12 223.85 242.50 17.79 o -1 -2 -12 247.63 269.47 11.86 o 0 -2 -12 244.18 268.39 12.71 o 1 -2 -12 467.72 501.08 13.27 o 2 -2 -12 13.72 18.25 17.41 o 3 -2 -12 560.30 567.23 33.80 o -7 -1 -12 291.53 314.02 30.64 o -6 -1 -12 209.56 213.35 25.71 o -5 -1 -12 190.83 186.53 22.91 o -4 -1 -12 670.97 661.84 28.78 o -3 -1 -12 129.13 141.08 18.25 o -2 -1 -12 834.89 922.13 37.90 o -1 -1 -12 291.12 304.24 26.55 o 0 -1 -12 481.54 487.51 17.88 o 1 -1 -12 392.79 390.98 13.13 o 2 -1 -12 125.95 119.11 22.81 o -6 0 -12 72.90 64.82 37.43 o -5 0 -12 185.06 176.00 24.21 o -4 0 -12 148.10 132.15 21.51 o -3 0 -12 140.60 173.12 19.55 o -2 0 -12 391.85 399.05 32.69 o -1 0 -12 386.77 398.30 29.43 o 0 0 -12 126.89 92.85 21.42 o 1 0 -12 689.39 684.39 19.83 o 2 0 -12 28.44 29.43 19.46 o -6 1 -12 224.59 222.03 13.96 o -5 1 -12 162.80 189.60 25.43 o -4 1 -12 373.35 386.29 41.62 o -3 1 -12 84.70 98.81 19.65 o -2 1 -12 528.04 560.06 25.14 o -1 1 -12 164.66 144.54 27.66 o 0 1 -12 170.75 188.76 24.95 o 1 1 -12 182.97 218.85 15.55 o 2 1 -12 67.95 75.15 22.81 o -5 2 -12 128.67 48.05 40.04 o -4 2 -12 206.61 213.26 24.58 o -3 2 -12 195.66 203.29 35.39 o -2 2 -12 304.00 320.45 23.18 o -1 2 -12 311.85 314.86 21.60 o 0 2 -12 69.57 0.37 20.95 o 1 2 -12 306.41 315.79 18.62 o -5 3 -12 55.09 66.21 24.49 o -4 3 -12 99.66 108.58 23.93 o -3 3 -12 56.35 83.53 20.86 o -2 3 -12 150.78 168.65 22.25 o -1 3 -12 26.25 -0.37 10.43 o 0 3 -12 60.21 0.93 9.97 o 1 3 -12 38.19 32.78 14.90 o -4 4 -12 240.71 245.95 28.69 o -3 4 -12 189.47 193.42 26.17 o -2 4 -12 404.86 466.94 29.24 o -1 4 -12 159.58 -2.79 34.92 o 0 4 -12 167.44 180.11 21.51 o 0 -10 -11 55.14 59.42 14.90 o 1 -10 -11 140.83 174.23 20.76 o 2 -10 -11 42.83 19.74 30.64 o -1 -9 -11 189.36 207.29 14.34 o 0 -9 -11 131.13 116.50 15.46 o 1 -9 -11 168.33 206.27 31.38 o 2 -9 -11 173.54 172.65 35.67 o -2 -8 -11 8.58 7.35 7.26 o -1 -8 -11 243.20 255.35 22.35 o 0 -8 -11 42.04 33.25 12.95 o 1 -8 -11 71.19 67.80 15.83 o 2 -8 -11 42.87 61.47 18.25 o 3 -8 -11 39.00 33.06 20.21 o -3 -7 -11 63.16 74.22 6.14 o -2 -7 -11 77.79 89.68 9.22 o -1 -7 -11 27.68 25.43 9.88 o 0 -7 -11 101.55 110.54 14.72 o 1 -7 -11 166.67 193.23 18.07 o 2 -7 -11 151.66 165.77 21.14 o 3 -7 -11 2.38 12.57 17.88 o -3 -6 -11 654.42 619.85 15.83 o -2 -6 -11 120.76 117.90 14.44 o -1 -6 -11 200.21 189.79 13.04 o 0 -6 -11 182.51 192.67 15.74 o 1 -6 -11 155.01 162.42 17.32 o 2 -6 -11 14.84 21.23 15.83 o 3 -6 -11 121.74 116.50 22.44 o -4 -5 -11 696.64 626.73 9.50 o -3 -5 -11 40.13 34.18 9.13 o -2 -5 -11 440.66 392.80 18.72 o -1 -5 -11 201.71 209.53 13.04 o 0 -5 -11 426.64 398.67 18.53 o 1 -5 -11 297.85 308.99 30.27 o 2 -5 -11 221.36 237.94 21.88 o 3 -5 -11 3.73 -0.28 11.64 o -4 -4 -11 365.04 329.48 7.45 o -3 -4 -11 305.62 272.11 13.97 o -2 -4 -11 522.05 492.73 20.30 o -1 -4 -11 185.43 180.20 19.55 o 0 -4 -11 266.96 251.35 16.58 o 1 -4 -11 294.74 272.30 19.37 o 2 -4 -11 86.86 85.21 18.44 o 3 -4 -11 106.93 119.39 22.44 o 4 -4 -11 6.37 22.35 20.95 o -5 -3 -11 101.12 89.09 2.98 o -4 -3 -11 377.05 331.78 13.41 o -3 -3 -11 375.70 344.79 14.20 o -2 -3 -11 649.41 587.13 15.04 o -1 -3 -11 204.56 192.96 9.45 o 0 -3 -11 631.76 595.16 30.64 o 1 -3 -11 143.76 135.68 17.60 o 2 -3 -11 315.71 334.23 23.28 o 3 -3 -11 129.21 143.60 36.04 o 4 -3 -11 36.84 51.78 23.00 o -7 -2 -11 44.49 0.74 19.74 o -6 -2 -11 270.31 258.61 24.21 o -5 -2 -11 48.67 43.31 17.23 o -4 -2 -11 381.67 382.56 21.88 o -3 -2 -11 258.96 252.09 17.79 o -2 -2 -11 319.70 312.72 25.89 o -1 -2 -11 462.07 460.60 24.86 o 0 -2 -11 116.37 108.13 8.51 o 1 -2 -11 315.22 310.70 13.18 o 2 -2 -11 147.80 150.68 20.39 o 3 -2 -11 170.41 185.60 37.90 o 4 -2 -11 10.97 17.51 20.58 o -7 -1 -11 162.25 148.07 25.34 o -6 -1 -11 156.63 161.89 11.62 o -5 -1 -11 171.10 89.40 33.25 o -4 -1 -11 89.40 90.98 17.04 o -3 -1 -11 404.36 438.44 31.38 o -2 -1 -11 325.88 344.10 18.34 o -1 -1 -11 367.32 355.46 16.86 o 0 -1 -11 120.25 124.78 11.36 o 1 -1 -11 416.68 420.28 11.99 o 2 -1 -11 162.79 171.15 8.64 o 3 -1 -11 244.35 273.04 26.36 o -7 0 -11 3.79 5.21 14.90 o -6 0 -11 291.03 263.64 28.83 o -5 0 -11 181.95 162.69 22.25 o -4 0 -11 565.08 572.91 25.80 o -3 0 -11 114.17 99.27 26.82 o -2 0 -11 7.04 7.07 10.90 o -1 0 -11 868.01 877.15 24.12 o 0 0 -11 88.01 98.62 12.30 o 1 0 -11 410.96 396.53 14.90 o 2 0 -11 71.86 82.76 8.44 o 3 0 -11 78.87 75.15 22.63 o -7 1 -11 86.10 102.90 25.14 o -6 1 -11 17.41 21.77 8.96 o -5 1 -11 162.58 165.95 22.91 o -4 1 -11 57.92 64.54 17.69 o -3 1 -11 70.34 78.32 17.13 o -2 1 -11 149.61 147.98 16.86 o -1 1 -11 359.29 346.62 19.00 o 0 1 -11 47.77 37.53 11.92 o 1 1 -11 221.02 229.00 13.97 o 2 1 -11 193.23 206.46 12.85 o 3 1 -11 24.00 44.61 21.70 o -6 2 -11 131.25 128.03 12.89 o -5 2 -11 34.71 44.52 19.83 o -4 2 -11 75.43 90.51 32.22 o -3 2 -11 53.92 64.63 17.32 o -2 2 -11 116.00 -1.68 26.08 o -1 2 -11 127.47 150.59 17.23 o 0 2 -11 140.89 153.75 15.83 o 1 2 -11 46.00 0.09 10.71 o 2 2 -11 108.31 137.64 13.60 o 3 2 -11 19.89 31.29 21.97 o -6 3 -11 6.63 6.26 10.33 o -5 3 -11 303.17 306.66 28.96 o -4 3 -11 48.84 54.20 19.83 o -3 3 -11 182.95 202.46 22.91 o -2 3 -11 55.61 68.17 17.88 o -1 3 -11 149.94 159.71 18.25 o 0 3 -11 41.69 0.93 13.51 o 1 3 -11 65.73 50.10 13.97 o 2 3 -11 42.25 0.00 11.18 o -5 4 -11 160.17 198.92 27.48 o -4 4 -11 190.57 216.15 41.62 o -3 4 -11 122.51 133.17 22.53 o -2 4 -11 241.96 274.25 23.56 o -1 4 -11 25.73 -1.49 11.55 o 0 4 -11 171.26 1.58 29.15 o 1 4 -11 35.16 -0.47 13.32 o -4 5 -11 162.06 169.02 27.10 o -3 5 -11 239.42 241.47 27.48 o -2 5 -11 109.86 118.18 22.07 o -1 5 -11 59.59 0.84 11.36 o 0 5 -11 76.77 2.33 17.69 o -2 6 -11 265.03 322.77 44.98 o 1 -10 -10 335.27 337.39 22.81 o 2 -10 -10 591.24 637.82 31.20 o 0 -9 -10 292.06 316.91 26.45 o 1 -9 -10 97.69 88.65 16.02 o 2 -9 -10 499.69 482.86 26.64 o 3 -9 -10 23.39 13.78 18.44 o -1 -8 -10 1030.83 1040.03 22.44 o 0 -8 -10 229.54 256.47 15.83 o 1 -8 -10 497.38 493.84 22.07 o 2 -8 -10 502.97 561.64 38.64 o 3 -8 -10 97.48 114.36 22.07 o -2 -7 -10 476.97 486.12 12.76 o -1 -7 -10 415.04 414.41 14.81 o 0 -7 -10 499.80 531.75 18.53 o 1 -7 -10 350.12 337.77 29.43 o 2 -7 -10 1053.16 1100.84 44.61 o 3 -7 -10 158.29 124.60 34.18 o 4 -7 -10 489.23 497.58 32.04 o -3 -6 -10 1673.69 1674.69 20.39 o -2 -6 -10 477.92 496.65 17.04 o -1 -6 -10 1633.89 1615.83 34.18 o 0 -6 -10 297.53 296.24 15.93 o 1 -6 -10 822.99 845.39 24.95 o 2 -6 -10 521.21 530.07 24.39 o 4 -6 -10 125.30 118.46 24.39 o -3 -5 -10 1422.57 1377.33 20.95 o -2 -5 -10 384.09 358.44 10.90 o -1 -5 -10 1692.80 1606.23 33.62 o 0 -5 -10 496.32 485.65 25.52 o 1 -5 -10 779.58 781.41 23.56 o 2 -5 -10 955.38 997.47 29.71 o 3 -5 -10 417.68 434.90 40.13 o 4 -5 -10 433.66 492.17 30.92 o -4 -4 -10 175.46 195.94 4.37 o -3 -4 -10 1042.37 1021.50 15.37 o -2 -4 -10 133.14 143.04 13.13 o -1 -4 -10 1365.51 1305.44 23.93 o 0 -4 -10 69.71 100.86 12.02 o 1 -4 -10 542.17 551.21 21.14 o 2 -4 -10 225.79 226.66 19.37 o 3 -4 -10 202.13 232.44 35.67 o 4 -4 -10 157.22 171.16 25.14 o -5 -3 -10 739.64 684.39 31.26 o -4 -3 -10 393.52 373.95 14.20 o -3 -3 -10 1715.65 1682.10 21.70 o -2 -3 -10 270.66 277.51 10.76 o -1 -3 -10 1741.41 1735.35 30.36 o 0 -3 -10 423.50 418.13 11.31 o 1 -3 -10 734.99 742.03 23.65 o 2 -3 -10 506.56 541.06 23.84 o 3 -3 -10 58.55 62.77 29.90 o 4 -3 -10 321.91 377.25 28.87 o -6 -2 -10 218.44 209.34 8.85 o -5 -2 -10 246.12 241.90 27.10 o -4 -2 -10 23.89 19.18 12.95 o -3 -2 -10 458.13 477.64 29.06 o -2 -2 -10 573.12 577.00 18.81 o -1 -2 -10 417.83 432.57 15.55 o 0 -2 -10 98.60 87.30 9.48 o 1 -2 -10 248.29 243.02 8.38 o 2 -2 -10 181.35 184.02 19.37 o 3 -2 -10 80.79 101.13 31.85 o 4 -2 -10 328.08 376.13 29.24 o -7 -1 -10 12.02 9.50 16.48 o -6 -1 -10 244.90 245.87 12.34 o -5 -1 -10 520.83 500.55 38.27 o -4 -1 -10 226.02 215.87 18.72 o -3 -1 -10 1028.38 1019.45 26.73 o -2 -1 -10 62.66 67.52 12.48 o -1 -1 -10 1000.01 1029.13 22.81 o 0 -1 -10 455.21 449.06 15.09 o 1 -1 -10 292.73 314.42 9.77 o 2 -1 -10 478.52 475.07 10.51 o 3 -1 -10 63.56 58.39 30.83 o 4 -1 -10 393.08 435.36 46.84 o -8 0 -10 449.04 466.00 32.13 o -7 0 -10 122.46 116.85 8.81 o -6 0 -10 569.78 559.32 27.10 o -5 0 -10 1032.24 979.03 44.89 o -4 0 -10 533.22 535.10 23.37 o -3 0 -10 1690.47 1695.45 34.64 o -2 0 -10 387.35 354.90 17.88 o -1 0 -10 1751.56 1793.89 40.88 o 0 0 -10 1237.56 1174.32 24.02 o 1 0 -10 877.80 860.48 24.58 o 2 0 -10 1039.66 1042.30 19.55 o 3 0 -10 190.63 227.51 23.18 o 4 0 -10 699.80 739.33 36.32 o -7 1 -10 115.38 98.10 14.34 o -6 1 -10 583.28 546.99 16.00 o -5 1 -10 693.45 669.02 29.15 o -4 1 -10 371.40 382.84 23.00 o -3 1 -10 705.97 719.68 25.14 o -2 1 -10 104.71 97.23 14.72 o -1 1 -10 429.17 424.56 18.53 o 0 1 -10 247.70 265.32 14.99 o 1 1 -10 128.05 115.38 11.18 o 2 1 -10 174.72 183.09 11.27 o 3 1 -10 94.59 99.99 8.28 o 4 1 -10 159.68 234.31 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