# # The IUCr Manuscript Designation is OM6024 # This is a full paper submission to Acta E # The data are corrected for absorption effects. # The data are not corrected for extinction effects. # # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Tri-[1'-(phenylthio)-1-ferrocenyl]boroxin' _shelx_refln_list_code 4 _shelx_F_calc_maximum 373.12 _exptl_crystal_F_000 1968.00 _reflns_d_resolution_high 0.8390 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.5014 _cell_length_b 18.8750 _cell_length_c 14.9994 _cell_angle_alpha 113.137 _cell_angle_beta 101.895 _cell_angle_gamma 74.299 _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 0 0 84.76 169.75 40.30 o 3 0 0 7510.61 7524.20 195.19 o 4 0 0 3287.12 3408.20 203.74 o 5 0 0 2372.91 2520.07 211.17 o 6 0 0 156.94 149.26 182.35 o 7 0 0 10880.01 10251.39 337.24 o 8 0 0 639.96 365.61 221.75 o 9 0 0 3850.46 3758.27 298.07 o 10 0 0 2512.52 2403.01 206.89 o 11 0 0 513.89 433.37 259.57 o 12 0 0 398.16 325.98 280.73 o 13 0 0 541.29 560.79 318.10 o 14 0 0 936.84 635.31 367.41 o 15 0 0 1189.91 1322.85 176.05 o 16 0 0 17.00 539.18 320.81 o 17 0 0 120.88 -249.44 364.26 o 18 0 0 0.31 733.91 382.94 o 19 0 0 595.14 287.49 414.01 o -19 1 0 0.18 459.71 398.02 o -18 1 0 69.98 466.24 363.58 o -17 1 0 69.31 117.74 363.36 o -16 1 0 15.97 -289.96 325.98 o -15 1 0 376.87 612.35 164.34 o -14 1 0 802.85 902.54 173.57 o -13 1 0 126.66 357.95 278.93 o -12 1 0 74.24 92.98 276.01 o -11 1 0 0.72 225.35 259.35 o -10 1 0 315.71 183.93 244.71 o -9 1 0 1605.01 1635.77 144.98 o -8 1 0 2184.60 1995.98 181.68 o -7 1 0 6262.06 5972.85 290.41 o -6 1 0 4379.64 4899.22 251.02 o -5 1 0 2371.92 2358.88 210.49 o -4 1 0 1589.64 1629.70 137.33 o -3 1 0 11494.57 11907.65 248.32 o -2 1 0 61376.31 61396.69 428.64 o -1 1 0 5115.62 3966.29 97.48 o 2 1 0 1069.20 1217.94 94.78 o 3 1 0 9196.35 10144.91 212.52 o 4 1 0 1799.06 1592.78 131.02 o 5 1 0 8459.45 8468.16 268.58 o 6 1 0 4499.70 4495.12 251.02 o 7 1 0 9562.99 9795.74 325.98 o 8 1 0 14079.37 14655.33 411.53 o 9 1 0 439.48 519.82 111.21 o 10 1 0 2748.87 2831.20 272.85 o 11 1 0 204.76 -21.61 243.36 o 12 1 0 5331.66 5534.53 395.32 o 13 1 0 0.34 264.52 274.20 o 14 1 0 1593.07 1620.69 170.42 o 15 1 0 24.51 232.33 306.40 o 16 1 0 8.01 -129.67 343.77 o 17 1 0 19.33 118.64 357.28 o 18 1 0 309.28 144.31 400.73 o 19 1 0 563.38 695.64 212.07 o 20 1 0 163.50 -313.83 439.67 o -19 2 0 8.33 -329.36 417.61 o -18 2 0 63.70 -107.61 400.95 o -17 2 0 335.51 502.48 392.85 o -16 2 0 1094.69 653.09 416.26 o -15 2 0 771.08 645.21 184.60 o -14 2 0 102.10 -42.32 313.83 o -13 2 0 67.24 -188.88 311.58 o -12 2 0 386.14 250.79 211.39 o -11 2 0 725.39 833.65 138.90 o -10 2 0 666.05 375.06 270.15 o -9 2 0 10268.65 10025.59 407.03 o -8 2 0 4264.22 4083.58 281.41 o -7 2 0 1492.28 1590.30 156.01 o -6 2 0 416.34 484.92 96.13 o -5 2 0 15.30 18.69 192.48 o -4 2 0 6238.82 5448.53 249.22 o -3 2 0 30365.37 30736.85 397.57 o -2 2 0 108613.40 114138.38 679.43 o -1 2 0 16.24 -92.98 96.80 o 0 2 0 798.66 812.44 43.61 o 1 2 0 9329.35 8813.73 156.91 o 2 2 0 15635.29 14698.56 219.27 o 3 2 0 17493.29 17569.38 276.01 o 4 2 0 461.84 496.86 87.12 o 5 2 0 294.52 85.32 187.53 o 6 2 0 8560.37 8506.43 291.31 o 7 2 0 3091.69 2927.33 247.41 o 8 2 0 485.37 540.98 100.18 o 9 2 0 639.55 613.47 116.84 o 10 2 0 3561.96 3514.24 224.00 o 11 2 0 7034.50 6721.62 392.17 o 12 2 0 75.99 184.83 181.00 o 13 2 0 29.67 -115.49 275.78 o 14 2 0 137.93 348.27 154.89 o 15 2 0 1.05 -323.28 323.28 o 16 2 0 357.36 458.13 236.83 o 17 2 0 972.86 1347.61 189.78 o 18 2 0 35.71 -241.34 401.18 o 19 2 0 286.25 119.54 407.93 o 20 2 0 2.02 533.10 348.50 o -19 3 0 57.39 186.86 398.70 o -18 3 0 100.92 -431.34 431.34 o -17 3 0 559.52 608.97 202.16 o -16 3 0 1091.37 1344.01 195.86 o -15 3 0 578.86 606.04 345.57 o -14 3 0 115.80 141.38 335.21 o -13 3 0 136.68 -222.88 310.45 o -12 3 0 640.62 206.22 315.18 o -11 3 0 1381.79 1394.44 153.76 o -10 3 0 612.37 704.20 133.50 o -9 3 0 619.59 532.88 128.10 o -8 3 0 4706.24 5110.84 323.96 o -7 3 0 7113.07 6824.28 315.85 o -6 3 0 650.45 812.26 105.58 o -5 3 0 9592.46 9619.01 322.38 o -4 3 0 634.12 773.99 98.16 o -3 3 0 45831.94 48333.01 524.10 o -2 3 0 396.22 82.17 171.55 o -1 3 0 15806.69 15567.10 264.52 o 0 3 0 3124.84 3576.30 112.15 o 1 3 0 16885.53 17936.33 259.35 o 2 3 0 2439.54 2765.91 155.34 o 3 3 0 24844.61 26081.21 363.13 o 4 3 0 1622.64 1871.71 136.65 o 5 3 0 1282.50 1477.96 138.68 o 6 3 0 2007.58 1993.73 154.89 o 7 3 0 60.66 -136.43 187.98 o 8 3 0 6372.57 6859.85 311.13 o 9 3 0 3935.59 3834.59 296.27 o 10 3 0 12288.37 10902.91 433.37 o 11 3 0 243.26 385.87 257.32 o 12 3 0 3491.07 3242.51 247.19 o 13 3 0 162.08 518.47 308.87 o 14 3 0 1102.90 1218.16 160.97 o 15 3 0 16.03 303.02 329.59 o 16 3 0 697.64 692.27 177.63 o 17 3 0 1175.95 381.14 414.68 o 18 3 0 561.20 798.98 399.60 o 19 3 0 131.64 266.55 396.22 o 20 3 0 6.06 646.34 331.39 o -18 4 0 574.60 345.80 413.56 o -17 4 0 503.36 98.16 371.91 o -16 4 0 19.50 -183.03 375.29 o -15 4 0 22.85 275.33 335.89 o -14 4 0 433.90 -127.65 383.39 o -13 4 0 2632.17 2389.95 233.46 o -12 4 0 644.66 364.26 313.83 o -11 4 0 554.76 409.51 296.27 o -10 4 0 4911.87 4769.09 394.65 o -9 4 0 6347.95 5679.96 377.09 o -8 4 0 6837.47 6465.20 363.58 o -7 4 0 1903.33 1746.76 142.28 o -6 4 0 14.67 319.01 184.83 o -5 4 0 134.35 216.57 193.38 o -4 4 0 691.51 853.01 99.73 o -3 4 0 24878.63 26123.31 428.87 o -2 4 0 28854.37 28846.45 421.89 o -1 4 0 33217.23 32555.87 420.09 o 0 4 0 57564.17 57449.34 374.01 o 1 4 0 6674.14 6237.15 226.03 o 2 4 0 2876.90 2494.86 198.56 o 3 4 0 1575.44 1455.90 136.88 o 4 4 0 24599.52 24831.53 411.76 o 5 4 0 385.72 404.55 94.78 o 6 4 0 306.05 203.06 187.08 o 7 4 0 11443.58 10564.77 353.00 o 8 4 0 3147.16 3267.05 269.25 o 9 4 0 2445.66 2261.85 186.41 o 10 4 0 485.89 424.82 122.92 o 11 4 0 445.78 624.50 128.55 o 12 4 0 470.81 509.91 139.35 o 13 4 0 184.50 188.21 294.92 o 14 4 0 2878.96 2549.79 229.18 o 15 4 0 468.40 354.80 328.69 o 16 4 0 3.66 -373.49 373.49 o 17 4 0 405.48 183.03 394.87 o 18 4 0 2.67 644.09 363.58 o 19 4 0 57.08 -215.67 416.71 o 20 4 0 202.54 -102.21 430.89 o -18 5 0 1.16 206.22 381.14 o -17 5 0 241.29 -189.11 394.42 o -16 5 0 136.07 69.34 390.82 o -15 5 0 193.52 497.76 263.17 o -14 5 0 192.07 421.66 234.36 o -13 5 0 45.40 140.03 316.30 o -12 5 0 1471.99 1571.16 180.33 o -11 5 0 1034.31 376.41 344.67 o -10 5 0 6310.99 6330.80 408.61 o -9 5 0 186.85 -54.93 263.85 o -8 5 0 2633.62 2519.62 211.62 o -7 5 0 1467.66 1498.45 126.75 o -6 5 0 31957.58 29715.44 599.96 o -5 5 0 4.78 -185.73 196.54 o -4 5 0 5395.18 5227.23 287.49 o -3 5 0 223.26 355.25 193.61 o -2 5 0 326.84 106.94 193.61 o -1 5 0 2362.61 2416.07 210.94 o 0 5 0 2044.19 1954.41 247.30 o 1 5 0 2233.56 2250.60 208.24 o 2 5 0 33771.41 33436.12 458.81 o 3 5 0 7011.84 6818.65 261.15 o 4 5 0 267.38 284.34 192.26 o 5 5 0 7741.21 7944.96 296.49 o 6 5 0 2710.43 2595.27 230.08 o 7 5 0 2185.07 2393.55 167.94 o 8 5 0 4551.31 4492.19 280.51 o 9 5 0 4570.63 4915.88 299.64 o 10 5 0 2452.69 2719.99 203.97 o 11 5 0 1160.47 1047.29 144.31 o 12 5 0 7814.74 6739.18 445.53 o 13 5 0 6.22 -61.46 296.94 o 14 5 0 711.91 647.24 168.85 o 15 5 0 315.32 436.30 335.66 o 16 5 0 1456.65 1268.82 193.61 o 17 5 0 30.28 263.17 364.03 o 18 5 0 33.72 485.37 376.19 o 19 5 0 56.25 -278.03 411.53 o 20 5 0 26.39 -57.18 417.39 o -17 6 0 2.02 -47.50 414.91 o -16 6 0 2.06 -379.79 379.79 o -15 6 0 571.52 715.23 401.63 o -14 6 0 3.51 554.26 306.40 o -13 6 0 0.26 258.45 313.60 o -12 6 0 210.61 473.67 316.30 o -11 6 0 370.24 -188.88 342.42 o -10 6 0 440.31 182.13 325.08 o -9 6 0 487.67 450.48 308.65 o -8 6 0 14.05 451.61 242.46 o -7 6 0 1362.13 1272.42 136.88 o -6 6 0 30.81 31.52 237.96 o -5 6 0 2622.65 3427.79 273.08 o -4 6 0 1571.87 1673.15 133.73 o -3 6 0 18958.06 18806.90 432.47 o -2 6 0 22827.18 22778.82 447.10 o -1 6 0 2044.59 2271.98 160.74 o 0 6 0 113.19 147.00 106.21 o 1 6 0 97.50 103.78 185.28 o 2 6 0 3274.07 3258.72 234.58 o 3 6 0 343.30 324.86 200.36 o 4 6 0 997.51 1056.75 101.31 o 5 6 0 5059.67 4837.98 264.30 o 6 6 0 1642.17 1827.81 160.29 o 7 6 0 413.70 388.79 218.82 o 8 6 0 1984.30 1789.09 178.53 o 9 6 0 1225.70 1033.11 130.80 o 10 6 0 4678.44 4388.63 351.42 o 11 6 0 3125.81 3144.80 246.96 o 12 6 0 47.63 72.94 282.76 o 13 6 0 2.06 84.65 277.13 o 14 6 0 8.50 42.10 307.07 o 15 6 0 38.20 -283.21 319.01 o 16 6 0 67.72 201.26 343.54 o 17 6 0 1113.69 -102.43 424.82 o 18 6 0 50.05 -13.96 389.02 o 19 6 0 628.37 409.28 302.57 o 20 6 0 1.72 575.43 403.20 o -17 7 0 465.08 762.96 418.96 o -16 7 0 51.42 -189.78 395.77 o -15 7 0 1.25 339.49 338.14 o -14 7 0 303.52 517.34 339.49 o -13 7 0 202.19 110.31 358.18 o -12 7 0 162.67 380.69 319.91 o -11 7 0 508.72 485.60 344.44 o -10 7 0 1327.53 1196.55 167.27 o -9 7 0 3.18 284.34 268.58 o -8 7 0 597.87 597.49 137.78 o -7 7 0 7023.81 7025.32 424.59 o -6 7 0 14804.79 15232.56 495.05 o -5 7 0 28199.16 28170.84 607.62 o -4 7 0 204.64 232.33 211.39 o -3 7 0 161.66 355.70 209.59 o -2 7 0 25.94 -74.07 203.06 o -1 7 0 3.91 -22.06 199.46 o 0 7 0 18776.72 17837.10 294.54 o 1 7 0 539.45 599.74 98.61 o 2 7 0 5103.76 4927.36 267.90 o 3 7 0 494.27 -10.81 203.74 o 4 7 0 2755.28 2682.39 248.54 o 5 7 0 14287.43 13673.55 409.06 o 6 7 0 38.98 164.57 191.36 o 7 7 0 1012.84 929.33 120.67 o 8 7 0 1578.78 1569.36 147.01 o 9 7 0 6036.13 5834.40 352.55 o 10 7 0 398.37 366.96 261.60 o 11 7 0 389.13 87.35 274.66 o 12 7 0 79.34 386.99 288.61 o 13 7 0 382.07 25.44 312.03 o 14 7 0 7.89 -139.80 337.24 o 15 7 0 834.53 1323.75 171.55 o 16 7 0 28.42 580.15 316.08 o 17 7 0 36.14 280.06 361.55 o 18 7 0 19.96 331.16 367.41 o 19 7 0 138.85 -183.70 433.37 o 20 7 0 37.10 361.55 420.99 o -16 8 0 109.90 493.03 410.63 o -15 8 0 281.30 489.20 188.43 o -14 8 0 264.74 -399.60 407.93 o -13 8 0 268.67 494.60 348.72 o -12 8 0 89.31 425.27 348.05 o -11 8 0 452.11 733.91 160.29 o -10 8 0 250.88 212.29 343.77 o -9 8 0 2367.12 2165.50 210.72 o -8 8 0 18.99 199.01 281.86 o -7 8 0 765.57 -90.73 305.72 o -6 8 0 299.46 -37.82 265.20 o -5 8 0 5226.64 4548.47 339.04 o -4 8 0 7200.34 7079.58 383.62 o -3 8 0 769.68 661.87 114.59 o -2 8 0 383.65 631.93 109.41 o -1 8 0 826.77 850.98 112.56 o 0 8 0 9430.19 9587.01 253.07 o 1 8 0 306.15 249.22 199.69 o 2 8 0 805.86 861.34 107.16 o 3 8 0 3209.04 3629.05 262.50 o 4 8 0 1533.17 1347.84 119.32 o 5 8 0 23.18 35.34 205.77 o 6 8 0 379.41 315.63 112.56 o 7 8 0 10158.06 9228.64 397.35 o 8 8 0 5005.56 5011.11 346.47 o 9 8 0 4010.58 3914.51 326.43 o 10 8 0 6.51 135.98 241.56 o 11 8 0 52.81 41.20 254.62 o 12 8 0 443.79 375.51 296.49 o 13 8 0 281.86 52.68 330.94 o 14 8 0 1533.12 1566.89 185.50 o 15 8 0 59.03 380.92 320.36 o 16 8 0 567.67 529.50 328.24 o 17 8 0 887.10 889.93 202.16 o 18 8 0 15.05 -404.10 404.10 o 19 8 0 102.39 63.04 402.30 o 20 8 0 294.85 654.22 439.00 o -16 9 0 203.55 751.70 394.65 o -15 9 0 95.15 -208.47 413.11 o -14 9 0 9.27 -203.06 404.55 o -13 9 0 5.37 -190.46 362.23 o -12 9 0 1.15 -18.91 350.07 o -11 9 0 202.30 315.18 321.71 o -10 9 0 56.44 36.47 332.29 o -9 9 0 1541.16 1364.27 183.70 o -8 9 0 584.64 486.73 312.93 o -7 9 0 4470.85 4860.50 386.99 o -6 9 0 479.60 549.54 276.68 o -5 9 0 4984.14 5259.65 364.71 o -4 9 0 9396.30 8660.87 420.54 o -3 9 0 11.20 313.38 210.72 o -2 9 0 3159.10 2768.84 272.85 o -1 9 0 28.96 50.20 208.02 o 0 9 0 635.59 731.77 81.57 o 1 9 0 1641.30 1809.35 173.57 o 2 9 0 22.02 90.50 212.07 o 3 9 0 5045.63 4821.77 299.42 o 4 9 0 1195.83 1160.53 121.34 o 5 9 0 1994.14 1746.31 153.54 o 6 9 0 8313.88 8327.68 400.05 o 7 9 0 36.24 94.55 242.69 o 8 9 0 9349.12 8869.34 429.77 o 9 9 0 26.11 67.31 275.78 o 10 9 0 7.04 195.86 250.57 o 11 9 0 100.24 -2.48 285.91 o 12 9 0 984.86 284.56 358.40 o 13 9 0 9.68 -118.87 318.33 o 14 9 0 220.56 311.58 316.75 o 15 9 0 111.05 312.03 317.20 o 16 9 0 354.04 703.97 177.63 o 17 9 0 25.94 -373.04 373.04 o 18 9 0 17.10 -254.39 393.75 o 19 9 0 61.11 -309.55 373.94 o -15 10 0 10.97 291.31 393.75 o -14 10 0 69.19 354.35 188.21 o -13 10 0 14.68 196.99 351.20 o -12 10 0 77.42 556.51 330.49 o -11 10 0 313.07 -70.46 391.27 o -10 10 0 201.50 653.99 335.21 o -9 10 0 856.69 754.85 177.18 o -8 10 0 4.71 -186.18 304.37 o -7 10 0 3237.73 2851.01 276.01 o -6 10 0 122.61 167.27 278.71 o -5 10 0 324.46 277.13 280.06 o -4 10 0 1009.64 946.66 145.88 o -3 10 0 533.51 294.47 252.14 o -2 10 0 5948.79 5777.67 369.88 o -1 10 0 2799.80 3116.21 208.92 o 0 10 0 926.76 834.69 89.14 o 1 10 0 430.69 391.50 224.45 o 2 10 0 194.29 11.26 234.13 o 3 10 0 266.78 180.10 237.51 o 4 10 0 348.98 152.19 242.24 o 5 10 0 17705.30 17176.53 508.34 o 6 10 0 9717.82 9160.43 427.29 o 7 10 0 847.13 678.31 134.40 o 8 10 0 572.71 457.23 273.08 o 9 10 0 850.90 716.13 147.46 o 10 10 0 1035.62 1160.76 157.81 o 11 10 0 764.76 376.86 239.54 o 12 10 0 2457.81 2484.28 198.11 o 13 10 0 122.54 -17.56 323.28 o 14 10 0 114.30 -29.27 336.11 o 15 10 0 367.57 419.64 211.84 o 16 10 0 149.72 745.40 377.31 o 17 10 0 248.22 497.08 187.53 o 18 10 0 611.93 730.99 391.95 o 19 10 0 17.72 675.83 370.11 o -14 11 0 112.34 414.23 407.48 o -13 11 0 1584.60 2052.03 230.53 o -12 11 0 46.23 151.96 354.80 o -11 11 0 193.54 107.84 354.80 o -10 11 0 201.47 10.13 351.20 o -9 11 0 817.04 519.14 381.82 o -8 11 0 440.24 540.53 349.17 o -7 11 0 236.54 365.61 321.93 o -6 11 0 843.19 937.88 167.27 o -5 11 0 584.24 586.23 148.36 o -4 11 0 504.90 -134.85 310.23 o -3 11 0 0.30 15.76 267.23 o -2 11 0 2726.91 2742.50 239.99 o -1 11 0 1.29 37.37 251.24 o 0 11 0 4307.05 4144.08 246.10 o 1 11 0 944.67 855.71 131.02 o 2 11 0 8328.62 8049.42 416.71 o 3 11 0 1386.42 1564.86 138.68 o 4 11 0 3849.27 3991.73 350.75 o 5 11 0 422.95 293.79 271.28 o 6 11 0 27.82 -266.55 266.55 o 7 11 0 1225.05 1090.07 149.48 o 8 11 0 543.09 883.40 145.88 o 9 11 0 3912.21 3720.23 277.13 o 10 11 0 470.55 414.01 232.56 o 11 11 0 280.70 -339.94 339.94 o 12 11 0 34.64 -6.30 319.01 o 13 11 0 1106.21 1316.99 183.70 o 14 11 0 592.02 468.04 349.17 o 15 11 0 46.80 -329.36 354.35 o 16 11 0 17.43 212.52 353.45 o 17 11 0 188.60 -418.51 418.51 o 18 11 0 283.09 -432.02 432.02 o 19 11 0 45.82 -30.84 412.21 o -13 12 0 92.23 614.82 395.77 o -12 12 0 41.81 79.92 375.74 o -11 12 0 388.38 488.08 264.52 o -10 12 0 36.07 546.38 316.75 o -9 12 0 545.59 275.78 373.49 o -8 12 0 12.28 -349.40 349.40 o -7 12 0 529.46 142.28 238.18 o -6 12 0 623.54 616.85 165.69 o -5 12 0 2292.83 2615.08 258.22 o -4 12 0 2133.98 2353.03 203.74 o -3 12 0 2148.50 1996.43 176.50 o -2 12 0 710.81 996.64 150.38 o -1 12 0 562.48 889.48 138.90 o 0 12 0 784.66 819.46 117.18 o 1 12 0 438.51 215.90 284.11 o 2 12 0 68.62 -74.07 271.73 o 3 12 0 7027.39 7185.39 415.81 o 4 12 0 198.85 253.49 268.80 o 5 12 0 1059.33 1218.84 150.16 o 6 12 0 484.33 292.67 308.20 o 7 12 0 7711.22 8214.67 470.97 o 8 12 0 363.62 483.80 294.69 o 9 12 0 517.38 584.66 319.68 o 10 12 0 419.37 -105.36 338.82 o 11 12 0 254.91 457.68 160.74 o 12 12 0 140.41 31.97 345.57 o 13 12 0 865.48 1142.30 172.45 o 14 12 0 297.03 213.20 364.93 o 15 12 0 42.14 209.82 351.65 o 16 12 0 897.17 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