# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' CI2775 in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 261.24 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.7702 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 11.5476 _cell_length_b 11.7595 _cell_length_c 18.7187 _cell_angle_alpha 90.000 _cell_angle_beta 91.786 _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 0 0 -24 164.97 -102.15 169.83 o 2 0 -24 32.30 281.57 229.04 o -1 1 -24 10.74 42.15 125.88 o 1 1 -24 3.23 -61.52 156.83 o 0 2 -24 5.24 -44.92 133.64 o -3 1 -23 79.97 279.35 335.64 o -1 1 -23 133.23 381.54 204.61 o 1 1 -23 249.99 -89.52 119.29 o 3 1 -23 440.05 223.87 399.89 o 5 1 -23 253.97 350.92 362.93 o -2 2 -23 176.23 105.06 135.78 o 0 2 -23 160.00 235.97 140.92 o 2 2 -23 74.18 332.63 223.73 o 4 2 -23 207.31 -135.82 135.82 o -3 3 -23 171.78 258.00 139.34 o -1 3 -23 113.42 299.53 176.67 o 1 3 -23 25.68 314.04 136.64 o -2 4 -23 16.64 271.64 293.63 o 0 4 -23 4.59 -76.74 196.52 o 2 4 -23 27.19 314.42 161.10 o -4 0 -22 194.12 334.96 185.23 o -2 0 -22 199.77 -83.67 117.30 o 0 0 -22 370.37 392.71 196.18 o 2 0 -22 429.17 669.57 274.55 o 4 0 -22 1116.44 1098.46 299.02 o 6 0 -22 291.20 674.79 246.75 o -5 1 -22 21.98 12.23 110.08 o -3 1 -22 115.44 484.22 135.57 o -1 1 -22 170.23 221.04 266.47 o 1 1 -22 36.83 -109.27 109.27 o 3 1 -22 225.43 231.75 148.74 o 5 1 -22 295.13 368.05 231.73 o -4 2 -22 50.68 226.18 388.00 o -2 2 -22 51.91 427.87 189.00 o 0 2 -22 71.87 329.54 121.78 o 2 2 -22 61.90 79.10 93.50 o 4 2 -22 23.09 6.67 109.33 o 6 2 -22 12.08 -174.36 174.36 o -5 3 -22 30.95 176.17 162.99 o -3 3 -22 59.74 -40.86 110.59 o -1 3 -22 17.95 6.69 100.00 o 1 3 -22 87.65 147.59 212.01 o 3 3 -22 123.55 -18.21 102.39 o 5 3 -22 180.15 428.73 201.40 o -4 4 -22 106.65 382.63 143.18 o -2 4 -22 316.53 454.23 166.92 o 0 4 -22 178.58 393.61 325.80 o 2 4 -22 41.77 267.62 189.59 o 4 4 -22 161.83 -11.64 194.30 o -3 5 -22 71.52 -109.84 119.00 o -1 5 -22 63.50 212.87 183.35 o 1 5 -22 105.02 144.25 243.24 o 3 5 -22 160.24 -154.09 220.48 o 2 6 -22 27.70 -179.75 195.84 o -7 1 -21 36.96 487.50 244.86 o -5 1 -21 183.00 108.17 412.08 o -3 1 -21 354.11 272.26 193.23 o -1 1 -21 214.78 -10.09 105.18 o 1 1 -21 5.30 172.24 118.28 o 3 1 -21 30.21 258.04 115.83 o 5 1 -21 53.93 179.56 108.23 o 7 1 -21 85.18 105.08 137.58 o -6 2 -21 143.14 223.14 188.01 o -4 2 -21 134.03 192.42 277.29 o -2 2 -21 383.57 125.12 113.78 o 0 2 -21 347.05 423.56 189.94 o 2 2 -21 352.90 404.32 169.82 o 4 2 -21 657.66 830.68 167.91 o 6 2 -21 428.66 569.80 315.83 o -5 3 -21 31.10 66.17 109.41 o -3 3 -21 31.93 7.39 97.15 o -1 3 -21 135.29 239.25 177.66 o 1 3 -21 23.05 -101.82 101.82 o 3 3 -21 54.17 333.78 161.27 o 5 3 -21 93.72 627.20 165.73 o 7 3 -21 5.39 26.86 179.93 o -4 4 -21 6.37 -86.98 92.40 o -2 4 -21 10.00 -118.24 118.24 o 0 4 -21 7.68 104.97 112.67 o 2 4 -21 36.81 41.87 106.56 o 4 4 -21 25.96 71.35 172.91 o -5 5 -21 26.55 39.63 117.47 o -3 5 -21 126.82 175.26 172.31 o -1 5 -21 102.58 7.23 139.54 o 1 5 -21 203.24 -62.46 128.85 o 3 5 -21 80.74 -48.34 236.31 o 5 5 -21 123.88 309.29 198.15 o -4 6 -21 58.35 -17.20 251.11 o -2 6 -21 241.35 115.50 190.71 o 0 6 -21 191.37 529.43 194.98 o 2 6 -21 93.60 167.86 184.46 o 4 6 -21 151.75 6.84 188.91 o -1 7 -21 118.27 141.13 149.07 o 1 7 -21 215.48 687.35 236.74 o 3 7 -21 308.04 362.00 158.71 o -8 0 -20 79.07 667.43 319.30 o -6 0 -20 74.28 -84.53 197.38 o -4 0 -20 132.56 117.56 159.48 o -2 0 -20 930.78 668.63 266.68 o 0 0 -20 995.34 1341.02 285.16 o 2 0 -20 648.04 766.93 219.88 o 4 0 -20 202.75 32.34 158.02 o 6 0 -20 614.61 390.99 210.64 o 8 0 -20 251.02 42.44 189.25 o -7 1 -20 118.30 -23.09 100.44 o -5 1 -20 169.24 65.46 111.17 o -3 1 -20 211.04 244.82 233.14 o -1 1 -20 350.72 570.91 141.39 o 1 1 -20 496.32 457.75 146.58 o 3 1 -20 605.92 413.61 151.05 o 5 1 -20 500.93 394.03 173.42 o 7 1 -20 101.29 -114.03 114.42 o -6 2 -20 7.99 194.27 175.35 o -4 2 -20 41.09 -6.63 89.07 o -2 2 -20 16.70 126.80 94.80 o 0 2 -20 53.68 -47.88 87.46 o 2 2 -20 126.06 139.91 102.33 o 4 2 -20 25.16 -42.18 150.49 o 6 2 -20 100.12 493.68 239.90 o 8 2 -20 33.53 26.61 181.04 o -7 3 -20 101.98 141.15 292.13 o -5 3 -20 10.72 -44.17 103.18 o -3 3 -20 66.23 -81.73 110.50 o -1 3 -20 330.09 691.45 168.68 o 1 3 -20 363.73 482.12 139.80 o 3 3 -20 76.89 205.96 202.38 o 5 3 -20 149.87 163.24 227.84 o 7 3 -20 275.51 167.69 224.16 o -6 4 -20 224.50 398.45 163.01 o -4 4 -20 166.63 210.85 388.09 o -2 4 -20 559.83 654.90 151.13 o 0 4 -20 232.54 716.19 166.02 o 2 4 -20 317.90 207.44 121.28 o 4 4 -20 332.40 506.26 157.72 o 6 4 -20 365.52 555.78 244.09 o -5 5 -20 81.38 -75.56 103.21 o -3 5 -20 144.21 263.51 153.92 o -1 5 -20 243.53 341.00 194.17 o 1 5 -20 85.35 464.32 193.10 o 3 5 -20 83.11 -56.81 135.95 o 5 5 -20 156.19 187.63 189.59 o 7 5 -20 40.98 53.64 128.34 o -4 6 -20 6.65 31.80 65.03 o -2 6 -20 0.28 21.32 103.52 o 0 6 -20 134.85 451.91 198.83 o 2 6 -20 56.11 305.18 218.26 o 4 6 -20 10.03 -75.46 142.37 o 6 6 -20 12.64 195.44 269.50 o -3 7 -20 227.14 147.93 100.41 o -1 7 -20 220.40 135.40 110.64 o 1 7 -20 167.52 598.87 262.32 o 3 7 -20 256.16 436.57 145.66 o 5 7 -20 83.38 -3.19 112.28 o -2 8 -20 357.52 208.85 287.60 o 0 8 -20 397.45 554.44 299.62 o 2 8 -20 142.78 91.96 124.61 o -7 1 -19 77.44 -55.87 163.07 o -5 1 -19 245.76 241.28 144.92 o -3 1 -19 300.97 421.30 279.86 o -1 1 -19 639.58 738.04 149.00 o 1 1 -19 1345.72 1235.70 188.49 o 3 1 -19 633.29 604.39 134.15 o 5 1 -19 422.83 444.07 142.65 o 7 1 -19 103.95 8.69 90.90 o 9 1 -19 175.57 379.74 356.99 o -8 2 -19 106.29 107.20 111.91 o -6 2 -19 189.65 524.93 325.50 o -4 2 -19 138.09 232.11 139.76 o -2 2 -19 419.61 486.52 127.71 o 0 2 -19 39.46 54.85 85.42 o 2 2 -19 206.75 301.72 175.05 o 4 2 -19 360.32 204.98 97.81 o 6 2 -19 541.00 465.22 142.10 o 8 2 -19 61.35 54.85 260.01 o -7 3 -19 122.42 195.13 124.42 o -5 3 -19 225.86 186.49 126.71 o -3 3 -19 309.28 571.61 129.51 o -1 3 -19 233.59 292.51 138.69 o 1 3 -19 268.38 384.33 116.48 o 3 3 -19 97.03 87.15 88.29 o 5 3 -19 373.64 106.07 215.82 o 7 3 -19 322.08 183.23 124.45 o 9 3 -19 351.52 529.34 237.33 o -8 4 -19 29.37 156.14 189.68 o -6 4 -19 0.50 51.97 105.25 o -4 4 -19 18.64 -101.46 105.29 o -2 4 -19 47.38 36.16 95.27 o 0 4 -19 81.83 49.03 86.84 o 2 4 -19 19.41 -55.78 121.41 o 4 4 -19 7.24 68.34 76.02 o 6 4 -19 54.92 125.00 177.19 o 8 4 -19 13.51 85.04 223.22 o -7 5 -19 53.26 25.11 115.89 o -5 5 -19 132.36 -1.46 120.60 o -3 5 -19 276.43 391.96 113.21 o -1 5 -19 345.29 348.32 122.18 o 1 5 -19 135.58 455.61 125.05 o 3 5 -19 248.39 491.10 182.83 o 5 5 -19 151.81 396.56 190.96 o 7 5 -19 181.21 604.89 295.26 o -6 6 -19 138.44 242.06 155.64 o -4 6 -19 48.45 -4.11 99.58 o -2 6 -19 292.63 232.86 128.69 o 0 6 -19 563.24 566.26 175.82 o 2 6 -19 959.10 1181.54 278.92 o 4 6 -19 631.55 373.37 223.73 o 6 6 -19 437.01 449.39 175.82 o -5 7 -19 13.67 -22.09 126.91 o -3 7 -19 114.31 7.37 139.67 o -1 7 -19 180.32 226.12 132.58 o 1 7 -19 36.81 34.77 143.01 o 3 7 -19 92.68 174.62 160.94 o 5 7 -19 116.84 466.65 175.70 o -4 8 -19 28.22 250.51 218.26 o -2 8 -19 16.89 180.95 170.17 o 0 8 -19 39.71 115.70 112.34 o 2 8 -19 31.07 -107.29 107.29 o 4 8 -19 4.58 -108.36 139.07 o -1 9 -19 18.20 -88.85 104.44 o 1 9 -19 11.58 83.50 157.25 o 3 9 -19 48.86 95.70 137.96 o -8 0 -18 215.47 39.61 125.51 o -6 0 -18 629.37 699.77 248.63 o -4 0 -18 2125.27 1899.53 356.69 o -2 0 -18 1216.38 1277.71 244.26 o 0 0 -18 2279.64 2019.14 340.94 o 2 0 -18 1582.92 1377.64 293.12 o 4 0 -18 1469.50 1481.07 258.47 o 6 0 -18 1030.06 982.71 239.39 o 8 0 -18 120.80 315.11 150.58 o 10 0 -18 284.44 217.83 174.19 o -9 1 -18 53.60 145.60 166.24 o -7 1 -18 129.89 130.72 99.39 o -5 1 -18 250.46 294.57 255.00 o -3 1 -18 266.82 181.99 103.60 o -1 1 -18 39.49 81.04 259.92 o 1 1 -18 499.05 567.80 136.38 o 3 1 -18 493.53 606.68 128.42 o 5 1 -18 333.49 279.03 196.70 o 7 1 -18 278.00 223.25 191.05 o 9 1 -18 110.00 63.50 136.18 o -8 2 -18 2.52 258.04 248.29 o -6 2 -18 27.94 29.65 92.38 o -4 2 -18 21.64 90.67 86.57 o -2 2 -18 80.75 -76.57 125.17 o 0 2 -18 247.16 335.11 116.23 o 2 2 -18 110.24 205.45 154.05 o 4 2 -18 11.63 -32.70 91.71 o 6 2 -18 86.90 197.29 213.08 o 8 2 -18 57.91 183.62 107.73 o 10 2 -18 6.43 109.94 139.71 o -9 3 -18 82.43 400.52 168.12 o -7 3 -18 178.37 67.98 287.81 o -5 3 -18 348.82 183.76 226.13 o -3 3 -18 129.03 369.43 289.35 o -1 3 -18 18.63 -7.53 103.95 o 1 3 -18 435.42 356.12 115.54 o 3 3 -18 339.78 189.21 99.86 o 5 3 -18 460.27 286.59 192.37 o 7 3 -18 170.11 713.74 139.35 o 9 3 -18 120.59 33.62 156.91 o -8 4 -18 94.33 237.94 286.32 o -6 4 -18 131.17 141.75 112.43 o -4 4 -18 364.57 178.28 126.12 o -2 4 -18 772.76 1037.47 171.01 o 0 4 -18 625.05 507.40 142.85 o 2 4 -18 383.16 505.96 191.31 o 4 4 -18 58.94 92.72 110.37 o 6 4 -18 238.61 282.06 103.18 o 8 4 -18 153.03 200.63 189.68 o -7 5 -18 72.35 143.48 196.61 o -5 5 -18 282.77 547.22 145.21 o -3 5 -18 108.45 253.95 139.76 o -1 5 -18 46.10 80.91 91.60 o 1 5 -18 284.90 309.72 106.41 o 3 5 -18 544.77 524.64 126.19 o 5 5 -18 423.06 463.55 205.25 o 7 5 -18 69.07 94.80 172.40 o 9 5 -18 85.65 164.91 125.14 o -6 6 -18 22.85 -29.12 124.01 o -4 6 -18 66.79 80.02 78.98 o -2 6 -18 41.83 16.95 91.01 o 0 6 -18 16.80 37.92 246.70 o 2 6 -18 83.78 48.17 154.26 o 4 6 -18 31.08 372.86 202.17 o 6 6 -18 45.93 -143.22 143.22 o 8 6 -18 38.99 116.13 144.64 o -5 7 -18 150.18 80.44 110.75 o -3 7 -18 177.85 269.58 91.93 o -1 7 -18 647.84 524.09 151.33 o 1 7 -18 248.07 92.65 113.31 o 3 7 -18 363.90 436.34 147.16 o 5 7 -18 73.14 89.41 173.42 o 7 7 -18 294.25 261.99 144.37 o -4 8 -18 100.78 49.47 239.09 o -2 8 -18 89.87 -19.76 106.31 o 0 8 -18 94.09 137.16 105.17 o 2 8 -18 323.45 431.58 153.58 o 4 8 -18 212.78 214.96 148.01 o 6 8 -18 183.44 43.90 112.14 o -3 9 -18 147.16 310.45 135.86 o -1 9 -18 316.62 311.80 151.22 o 1 9 -18 221.00 531.10 160.51 o 3 9 -18 199.29 170.65 179.20 o 5 9 -18 45.31 -85.90 169.92 o 0 10 -18 18.48 -16.06 126.30 o 2 10 -18 9.74 117.73 144.80 o -9 1 -17 38.68 69.49 99.03 o -7 1 -17 46.94 294.82 293.63 o -5 1 -17 259.61 270.15 145.79 o -3 1 -17 288.93 507.05 128.98 o -1 1 -17 502.14 365.96 120.22 o 1 1 -17 1570.26 1609.82 199.99 o 3 1 -17 506.17 734.61 285.42 o 5 1 -17 806.47 841.52 147.52 o 7 1 -17 443.33 683.95 137.14 o 9 1 -17 238.59 599.66 148.41 o -10 2 -17 143.26 5.67 135.95 o -8 2 -17 331.98 504.42 155.03 o -6 2 -17 447.05 471.20 128.64 o -4 2 -17 1010.23 899.61 407.42 o -2 2 -17 481.71 488.46 189.38 o 0 2 -17 2058.82 1855.91 208.95 o 2 2 -17 1622.32 1476.94 183.35 o 4 2 -17 1461.04 1400.53 172.13 o 6 2 -17 1453.44 1513.05 210.73 o 8 2 -17 621.21 580.35 147.73 o 10 2 -17 313.33 525.15 210.13 o -9 3 -17 89.21 61.87 120.84 o -7 3 -17 153.93 212.97 114.90 o -5 3 -17 215.66 420.83 263.34 o -3 3 -17 354.87 818.88 148.78 o -1 3 -17 498.61 665.88 126.58 o 1 3 -17 1391.89 1342.49 164.37 o 3 3 -17 291.89 496.09 99.05 o 5 3 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152.38 o -5 7 -17 354.54 546.74 299.19 o -3 7 -17 357.15 736.16 126.49 o -1 7 -17 296.89 279.19 83.27 o 1 7 -17 305.39 324.22 143.52 o 3 7 -17 332.48 238.41 128.19 o 5 7 -17 171.32 320.32 137.83 o 7 7 -17 146.11 123.18 147.06 o -6 8 -17 5.99 -8.30 130.65 o -4 8 -17 4.54 142.71 108.82 o -2 8 -17 45.45 -50.10 83.08 o 0 8 -17 11.15 -10.35 96.08 o 2 8 -17 11.40 -16.77 151.78 o 4 8 -17 9.66 225.27 203.37 o 6 8 -17 32.29 263.92 258.64 o -5 9 -17 110.15 185.32 199.52 o -3 9 -17 165.08 387.30 296.84 o -1 9 -17 386.42 380.39 147.99 o 1 9 -17 138.33 164.84 139.11 o 3 9 -17 117.36 71.68 139.74 o 5 9 -17 82.87 233.52 134.62 o -2 10 -17 121.59 33.42 107.51 o 0 10 -17 225.88 327.50 212.48 o 2 10 -17 251.68 121.55 171.54 o 4 10 -17 179.92 377.79 262.45 o -10 0 -16 7.00 163.84 181.21 o -8 0 -16 102.60 252.22 162.73 o -6 0 -16 120.93 319.64 181.29 o -4 0 -16 436.17 521.21 167.95 o -2 0 -16 544.68 386.37 168.72 o 0 0 -16 4061.16 4186.47 440.70 o 2 0 -16 1704.97 1742.79 241.36 o 4 0 -16 695.10 622.94 175.31 o 6 0 -16 313.84 424.62 164.35 o 8 0 -16 1141.31 1295.93 249.40 o 10 0 -16 1320.08 1088.03 277.03 o -9 1 -16 59.45 -40.01 82.99 o -7 1 -16 758.88 530.32 141.93 o -5 1 -16 1101.20 1216.48 169.82 o -3 1 -16 1157.39 949.67 155.30 o -1 1 -16 584.47 638.81 133.55 o 1 1 -16 731.00 756.49 119.99 o 3 1 -16 1416.80 1618.84 242.25 o 5 1 -16 656.89 686.31 118.76 o 7 1 -16 1173.73 980.56 152.90 o 9 1 -16 231.03 284.04 142.28 o 11 1 -16 93.89 700.54 241.44 o -10 2 -16 38.10 88.92 98.13 o -8 2 -16 45.84 166.86 123.90 o -6 2 -16 73.39 -101.38 101.38 o -4 2 -16 31.67 96.08 91.12 o -2 2 -16 82.28 139.44 74.64 o 0 2 -16 83.28 243.84 82.49 o 2 2 -16 541.29 562.79 122.07 o 4 2 -16 313.39 314.86 97.59 o 6 2 -16 33.71 -40.23 75.21 o 8 2 -16 23.65 148.83 85.73 o 10 2 -16 26.93 68.10 93.09 o -9 3 -16 67.85 98.93 172.23 o -7 3 -16 359.80 706.26 155.55 o -5 3 -16 755.82 984.02 156.61 o -3 3 -16 150.88 259.14 88.85 o -1 3 -16 1238.15 1331.38 189.34 o 1 3 -16 1272.33 1366.53 164.47 o 3 3 -16 191.21 188.22 80.92 o 5 3 -16 69.50 55.16 177.49 o 7 3 -16 200.13 194.82 133.98 o 9 3 -16 270.72 67.64 109.97 o 11 3 -16 47.37 56.48 128.05 o -10 4 -16 39.11 17.45 197.21 o -8 4 -16 97.65 9.16 73.21 o -6 4 -16 728.83 633.26 160.18 o -4 4 -16 406.83 716.36 137.97 o -2 4 -16 88.83 47.06 123.54 o 0 4 -16 561.83 591.09 121.63 o 2 4 -16 1409.74 1406.73 352.41 o 4 4 -16 889.93 740.79 224.63 o 6 4 -16 275.31 435.02 108.87 o 8 4 -16 372.31 856.25 267.45 o 10 4 -16 204.37 -90.80 106.18 o -9 5 -16 84.52 161.09 419.23 o -7 5 -16 28.65 174.01 115.94 o -5 5 -16 125.81 181.59 81.69 o -3 5 -16 69.68 -78.84 101.68 o -1 5 -16 337.46 421.72 162.26 o 1 5 -16 937.49 701.92 149.00 o 3 5 -16 879.75 1027.17 144.29 o 5 5 -16 156.94 -8.39 149.77 o 7 5 -16 685.99 598.42 167.75 o 9 5 -16 350.94 648.66 161.44 o -8 6 -16 3.10 -17.56 102.99 o -6 6 -16 59.24 -64.30 82.64 o -4 6 -16 232.50 308.69 84.03 o -2 6 -16 180.77 410.15 95.45 o 0 6 -16 42.59 55.94 85.47 o 2 6 -16 100.63 10.66 127.01 o 4 6 -16 1.87 162.49 189.72 o 6 6 -16 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