data_2240887
_cell_angle_alpha                90.000
_cell_angle_beta                 90.311
_cell_angle_gamma                90.000
_cell_length_a                   4.6980
_cell_length_b                   5.7380
_cell_length_c                   4.8960
_exptl_crystal_F_000             208.00
_reflns_d_resolution_high        0.6841
_cod_data_source_file            wm5159Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' GMN14040_RO4 in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            112.24
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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
1 0 0 511.77 575.79 20.51 o
2 0 0 4477.70 3923.10 98.32 o
3 0 0 16.19 27.44 6.14 o
4 0 0 7515.45 7564.83 194.63 o
5 0 0 247.56 244.15 28.29 o
6 0 0 1489.02 1495.74 78.53 o
0 1 0 110.40 116.70 10.26 o
1 1 0 2498.26 2437.80 31.35 o
2 1 0 33.41 43.62 4.29 o
3 1 0 596.28 632.78 19.87 o
4 1 0 8.40 15.89 6.12 o
5 1 0 682.30 691.53 33.56 o
6 1 0 45.52 47.92 9.55 o
0 2 0 5912.00 5592.71 173.45 o
1 2 0 59.12 58.76 4.57 o
2 2 0 5370.05 5379.47 63.85 o
3 2 0 76.57 83.34 6.48 o
4 2 0 2103.17 2035.67 56.15 o
5 2 0 29.47 38.37 8.98 o
6 2 0 1037.16 1058.83 55.80 o
0 3 0 78.44 94.05 14.98 o
1 3 0 7525.83 7308.01 104.46 o
2 3 0 270.66 300.88 11.19 o
3 3 0 3885.53 4043.29 70.35 o
4 3 0 59.68 55.02 11.32 o
5 3 0 2333.13 2451.99 81.67 o
0 4 0 390.46 392.04 19.63 o
1 4 0 24.56 30.60 5.06 o
2 4 0 517.13 492.64 25.93 o
3 4 0 2.92 6.80 8.00 o
4 4 0 63.36 93.80 35.04 o
5 4 0 26.93 6.78 8.84 o
0 5 0 65.00 63.13 8.75 o
1 5 0 3755.16 3792.10 77.68 o
2 5 0 160.07 147.49 12.36 o
3 5 0 3278.01 3354.58 118.05 o
4 5 0 112.48 125.98 21.36 o
5 5 0 1184.35 1244.97 78.40 o
0 6 0 1010.49 1065.76 41.97 o
1 6 0 107.68 137.34 10.13 o
2 6 0 1544.28 1549.29 56.74 o
3 6 0 173.89 176.65 26.88 o
4 6 0 628.25 586.73 50.41 o
0 7 0 53.54 63.04 15.99 o
1 7 0 479.07 489.42 32.54 o
2 7 0 1.20 4.08 6.16 o
3 7 0 363.95 353.11 37.47 o
1 8 0 168.77 137.97 29.57 o
2 8 0 2010.39 1915.84 135.07 o
-6 1 1 14.37 11.02 8.92 o
-5 1 1 2633.19 2768.57 72.44 o
-4 1 1 262.46 273.27 16.03 o
-3 1 1 6061.41 5886.23 84.94 o
-2 1 1 9.17 14.18 3.74 o
-1 1 1 11284.28 10358.82 170.68 o
0 1 1 384.28 419.75 10.71 o
1 1 1 11124.26 10494.05 134.71 o
2 1 1 162.14 172.74 7.47 o
3 1 1 6445.25 6274.25 88.71 o
4 1 1 58.65 57.44 8.87 o
5 1 1 2221.08 2218.44 73.44 o
6 1 1 119.55 133.70 24.92 o
-6 2 1 860.74 771.57 59.20 o
-5 2 1 4.29 7.21 7.72 o
-4 2 1 1795.57 1761.47 62.65 o
-3 2 1 837.92 841.92 26.90 o
-2 2 1 5239.54 5171.16 63.72 o
-1 2 1 580.93 690.19 13.76 o
0 2 1 2976.84 2840.95 42.40 o
1 2 1 1920.70 2147.52 36.70 o
2 2 1 6818.47 6886.79 112.09 o
3 2 1 47.43 39.84 5.42 o
4 2 1 1019.97 1062.68 37.10 o
5 2 1 221.87 223.48 23.34 o
6 2 1 1364.88 1321.88 118.93 o
-5 3 1 481.01 465.31 34.67 o
-4 3 1 16.90 25.93 12.03 o
-3 3 1 682.00 703.75 24.55 o
-2 3 1 73.99 80.01 6.03 o
-1 3 1 1891.49 1957.34 36.50 o
0 3 1 2.42 4.51 2.21 o
1 3 1 1246.93 1260.28 24.06 o
2 3 1 1.33 0.97 2.12 o
3 3 1 803.95 764.14 32.51 o
4 3 1 46.24 56.51 9.18 o
5 3 1 554.79 540.23 46.81 o
-5 4 1 180.56 169.75 21.35 o
-4 4 1 2735.55 2778.95 89.67 o
-3 4 1 57.14 94.65 17.51 o
-2 4 1 5038.09 5050.11 90.92 o
-1 4 1 349.88 339.78 12.45 o
0 4 1 6738.05 6668.39 110.13 o
1 4 1 58.31 68.98 6.11 o
2 4 1 4489.82 4420.11 81.37 o
3 4 1 213.10 189.95 20.80 o
4 4 1 3216.68 3221.72 119.94 o
5 4 1 115.84 125.84 39.68 o
-5 5 1 226.87 252.41 47.48 o
-4 5 1 87.39 46.67 27.92 o
-3 5 1 234.97 266.95 56.91 o
-2 5 1 15.12 9.88 7.45 o
-1 5 1 587.56 569.90 14.30 o
0 5 1 112.84 125.68 16.87 o
1 5 1 300.22 306.83 13.50 o
2 5 1 30.32 28.17 10.84 o
3 5 1 442.00 454.90 27.19 o
4 5 1 53.26 23.47 10.43 o
5 5 1 108.20 199.85 43.05 o
-4 6 1 1108.91 1143.16 73.15 o
-3 6 1 2.18 16.35 11.59 o
-2 6 1 1294.55 1304.15 46.56 o
-1 6 1 335.76 341.10 21.63 o
0 6 1 2405.20 2430.93 55.99 o
1 6 1 6.21 1.53 4.49 o
2 6 1 1060.59 1071.02 48.38 o
3 6 1 214.33 174.25 20.98 o
4 6 1 1432.83 1436.19 67.75 o
-3 7 1 1155.54 1078.23 68.04 o
-2 7 1 246.10 262.55 24.42 o
-1 7 1 1980.36 2020.19 55.10 o
0 7 1 185.36 165.48 15.71 o
1 7 1 1593.25 1710.56 86.11 o
2 7 1 125.04 164.43 53.85 o
3 7 1 1308.86 1415.53 119.19 o
-1 8 1 46.08 52.13 15.33 o
0 8 1 3.84 -16.29 16.29 o
1 8 1 3.75 -14.33 14.33 o
-6 0 2 2428.33 2614.94 117.37 o
-5 0 2 212.03 222.25 28.57 o
-4 0 2 2885.66 3014.22 120.26 o
-3 0 2 8.41 4.21 5.46 o
-2 0 2 12596.80 12162.70 266.17 o
-1 0 2 1842.77 2041.24 91.43 o
0 0 2 7435.46 6358.19 116.67 o
1 0 2 480.93 581.66 17.53 o
2 0 2 10764.12 10621.94 184.01 o
3 0 2 1116.93 1095.84 36.73 o
4 0 2 3681.14 3582.73 157.39 o
5 0 2 3.33 25.12 16.04 o
6 0 2 1859.14 1886.74 96.36 o
-6 1 2 49.90 45.37 14.47 o
-5 1 2 177.25 174.31 17.94 o
-4 1 2 1.25 9.72 6.34 o
-3 1 2 1226.60 1230.54 34.25 o
-2 1 2 188.70 206.58 12.38 o
-1 1 2 1054.33 1049.66 23.59 o
0 1 2 1.23 3.76 5.21 o
1 1 2 1418.09 1427.13 24.14 o
2 1 2 36.46 46.62 3.15 o
3 1 2 864.34 861.20 22.38 o
4 1 2 54.47 60.72 7.81 o
5 1 2 341.16 329.74 35.40 o
6 1 2 0.87 2.35 8.99 o
-6 2 2 833.99 798.13 51.80 o
-5 2 2 49.89 47.20 13.25 o
-4 2 2 2134.85 2187.91 62.06 o
-3 2 2 51.30 58.60 7.22 o
-2 2 2 3319.60 3363.83 53.21 o
-1 2 2 27.55 27.88 3.10 o
0 2 2 5455.29 5604.28 92.45 o
1 2 2 128.30 132.39 6.15 o
2 2 2 3501.62 3507.64 113.65 o
3 2 2 20.75 28.63 8.47 o
4 2 2 1906.53 1809.40 143.78 o
5 2 2 78.94 74.05 33.58 o
6 2 2 913.50 936.16 68.25 o
-6 3 2 112.22 91.86 31.27 o
-5 3 2 1477.89 1496.79 100.97 o
-4 3 2 77.04 79.06 17.45 o
-3 3 2 4283.62 4141.82 85.31 o
-2 3 2 189.76 194.63 17.00 o
-1 3 2 4823.15 4860.17 100.78 o
0 3 2 133.78 149.81 10.51 o
1 3 2 6217.28 6207.67 124.86 o
2 3 2 115.18 145.24 14.41 o
3 3 2 3303.07 3408.12 80.77 o
4 3 2 183.19 171.81 25.76 o
5 3 2 1929.86 1902.39 133.27 o
6 3 2 57.76 54.67 22.15 o
-5 4 2 25.60 27.77 11.70 o
-4 4 2 99.32 78.88 14.73 o
-3 4 2 37.88 34.59 12.63 o
-2 4 2 46.31 46.18 11.31 o
-1 4 2 295.07 286.69 34.35 o
0 4 2 209.10 236.66 15.93 o
1 4 2 211.76 208.71 15.71 o
2 4 2 8.05 15.79 10.61 o
3 4 2 243.08 310.09 56.54 o
4 4 2 24.32 30.34 11.29 o
5 4 2 61.63 33.14 17.32 o
-4 5 2 224.39 219.71 31.06 o
-3 5 2 2094.47 2157.73 92.92 o
-2 5 2 25.15 31.44 10.04 o
-1 5 2 3546.52 3469.44 79.77 o
0 5 2 235.63 264.73 19.15 o
1 5 2 3560.48 3593.12 70.06 o
2 5 2 101.98 98.49 19.67 o
3 5 2 2196.87 2209.88 76.64 o
4 5 2 79.09 56.25 15.14 o
-4 6 2 921.02 822.88 85.35 o
-3 6 2 121.31 84.13 41.49 o
-2 6 2 785.04 777.36 37.13 o
-1 6 2 70.48 64.43 13.25 o
0 6 2 1507.19 1379.17 73.37 o
1 6 2 238.69 249.58 31.16 o
2 6 2 929.75 992.42 65.19 o
3 6 2 40.12 15.69 11.02 o
-3 7 2 228.87 253.01 27.12 o
-2 7 2 19.62 18.59 16.83 o
-1 7 2 582.82 516.03 36.92 o
0 7 2 2.58 4.70 11.54 o
1 7 2 290.02 276.15 35.94 o
2 7 2 22.67 18.13 14.68 o
0 8 2 1760.57 1705.62 133.56 o
-6 1 3 145.19 132.04 36.40 o
-5 1 3 2574.27 2589.48 78.71 o
-4 1 3 34.32 59.44 10.65 o
-3 1 3 3091.54 3154.56 75.21 o
-2 1 3 159.47 173.44 13.30 o
-1 1 3 7748.04 7439.63 222.32 o
0 1 3 84.20 106.48 7.39 o
1 1 3 5614.31 5674.80 68.77 o
2 1 3 125.68 130.57 6.97 o
3 1 3 3937.45 4100.07 74.05 o
4 1 3 86.89 80.53 8.80 o
5 1 3 2100.45 2071.87 76.06 o
6 1 3 119.32 91.80 26.89 o
-5 2 3 128.66 141.57 17.06 o
-4 2 3 2198.56 2297.03 73.05 o
-3 2 3 14.14 39.65 8.00 o
-2 2 3 1114.52 1137.81 25.15 o
-1 2 3 164.96 192.42 10.33 o
0 2 3 6604.66 6541.64 136.28 o
1 2 3 100.69 103.74 6.79 o
2 2 3 870.09 869.96 54.65 o
3 2 3 30.32 34.80 8.88 o
4 2 3 2574.88 2466.03 82.12 o
5 2 3 157.90 142.10 19.23 o
6 2 3 352.07 357.09 59.84 o
-5 3 3 135.83 123.27 24.70 o
-4 3 3 30.23 16.24 8.80 o
-3 3 3 1136.28 1131.08 64.99 o
-2 3 3 5.00 -5.03 13.38 o
-1 3 3 491.83 537.40 66.95 o
0 3 3 1.16 2.30 2.66 o
1 3 3 1197.57 1222.86 36.42 o
2 3 3 26.58 45.05 13.35 o
3 3 3 622.68 645.30 70.15 o
4 3 3 6.14 4.90 6.42 o
5 3 3 256.69 256.69 29.00 o
-5 4 3 60.55 -20.63 20.63 o
-4 4 3 2153.82 1970.30 97.85 o
-3 4 3 218.77 217.62 40.32 o
-2 4 3 3966.27 3794.38 280.11 o
-1 4 3 90.29 92.03 14.02 o
0 4 3 3763.81 3692.09 125.04 o
1 4 3 185.16 219.47 12.47 o
2 4 3 4074.41 4200.67 207.88 o
3 4 3 168.01 118.67 21.80 o
4 4 3 1942.19 1919.35 95.32 o
5 4 3 99.09 76.90 27.63 o
-4 5 3 8.81 -18.24 18.24 o
-3 5 3 177.28 135.35 26.55 o
-2 5 3 101.15 113.31 33.80 o
-1 5 3 411.46 462.44 28.92 o
0 5 3 13.28 7.79 12.58 o
1 5 3 281.09 300.53 33.98 o
2 5 3 100.69 138.44 23.60 o
3 5 3 255.53 297.12 44.14 o
4 5 3 11.41 -5.46 11.83 o
-3 6 3 83.15 49.90 18.19 o
-2 6 3 1869.52 1825.60 93.80 o
-1 6 3 45.22 56.46 14.13 o
0 6 3 755.57 811.83 75.25 o
1 6 3 53.12 21.81 24.58 o
2 6 3 1978.76 1947.33 99.96 o
3 6 3 93.80 109.26 37.35 o
-2 7 3 159.60 109.89 36.99 o
-1 7 3 1080.60 993.33 56.61 o
0 7 3 130.64 111.70 26.95 o
1 7 3 1549.45 1719.31 96.69 o
-5 0 4 18.13 1.50 13.78 o
-4 0 4 2721.98 2810.78 128.35 o
-3 0 4 459.83 457.83 38.55 o
-2 0 4 4999.48 4792.31 427.80 o
-1 0 4 39.69 37.15 13.75 o
0 0 4 4423.79 4567.44 124.07 o
1 0 4 831.62 850.56 40.56 o
2 0 4 5971.11 6174.09 157.44 o
3 0 4 1.52 8.53 5.84 o
4 0 4 1763.85 1822.00 143.05 o
5 0 4 318.06 359.64 65.08 o
-5 1 4 264.61 206.91 36.00 o
-4 1 4 159.70 164.22 17.72 o
-3 1 4 570.50 565.09 30.99 o
-2 1 4 18.29 21.86 6.59 o
-1 1 4 514.52 610.89 27.26 o
0 1 4 133.54 135.08 15.51 o
1 1 4 891.55 896.09 32.07 o
2 1 4 6.93 13.27 3.53 o
3 1 4 408.44 412.84 19.21 o
4 1 4 21.01 12.54 5.67 o
5 1 4 243.17 205.07 30.58 o
-5 2 4 52.25 35.01 12.45 o
-4 2 4 1206.64 1300.24 63.81 o
-3 2 4 28.52 15.30 6.48 o
-2 2 4 2202.21 2238.94 59.52 o
-1 2 4 93.43 96.09 12.35 o
0 2 4 2524.29 2577.78 108.73 o
1 2 4 24.58 21.46 5.94 o
2 2 4 1996.18 2016.65 69.13 o
3 2 4 88.46 90.68 14.47 o
4 2 4 1332.00 1353.76 61.50 o
5 2 4 43.48 71.37 16.40 o
-4 3 4 245.23 284.52 30.19 o
-3 3 4 2302.88 2318.92 103.07 o
-2 3 4 29.65 47.58 12.27 o
-1 3 4 3219.62 3265.59 127.29 o
0 3 4 271.36 276.03 22.24 o
1 3 4 3168.80 3148.49 78.41 o
2 3 4 83.27 94.27 20.11 o
3 3 4 2352.27 2273.14 99.27 o
4 3 4 154.13 132.11 20.34 o
5 3 4 1188.81 1140.67 74.53 o
-4 4 4 6.90 -12.77 16.96 o
-3 4 4 89.57 73.10 19.36 o
-2 4 4 0.08 0.51 9.81 o
-1 4 4 82.21 83.17 17.11 o
0 4 4 72.86 79.14 16.48 o
1 4 4 169.97 134.76 22.09 o
2 4 4 21.75 26.71 9.39 o
3 4 4 49.22 60.48 19.12 o
4 4 4 85.81 98.99 23.35 o
-3 5 4 1526.45 1459.72 85.40 o
-2 5 4 289.57 306.97 34.72 o
-1 5 4 2625.11 2899.47 111.86 o
0 5 4 49.82 69.45 19.89 o
1 5 4 1905.25 1976.92 98.24 o
2 5 4 148.30 176.47 29.91 o
3 5 4 1847.24 1735.57 96.30 o
-1 6 4 211.85 183.43 24.49 o
0 6 4 844.06 892.77 67.19 o
1 6 4 39.02 12.03 32.30 o
-4 1 5 31.64 26.30 18.92 o
-3 1 5 2847.76 2859.22 94.50 o
-2 1 5 220.09 225.78 19.16 o
-1 1 5 2532.78 2728.66 181.81 o
0 1 5 32.73 48.98 18.41 o
1 1 5 3359.88 3305.12 102.42 o
2 1 5 185.87 216.80 21.69 o
3 1 5 2065.80 2088.19 75.02 o
4 1 5 94.09 98.63 34.12 o
-4 2 5 636.00 595.63 45.03 o
-3 2 5 15.27 18.17 11.35 o
-2 2 5 1968.98 1853.27 72.85 o
-1 2 5 298.22 332.17 44.76 o
0 2 5 1036.72 1130.62 72.41 o
1 2 5 5.95 9.60 14.67 o
2 2 5 1799.47 1685.04 66.80 o
3 2 5 405.23 374.35 31.54 o
4 2 5 713.26 720.60 45.89 o
-3 3 5 175.67 192.20 24.53 o
-2 3 5 10.74 -5.57 17.30 o
-1 3 5 708.79 648.08 63.62 o
0 3 5 93.71 80.50 20.48 o
1 3 5 421.99 436.64 42.62 o
2 3 5 0.63 14.01 15.38 o
3 3 5 352.53 360.67 39.43 o
4 3 5 25.22 52.07 17.40 o
-3 4 5 106.10 36.46 20.66 o
-2 4 5 1866.44 1772.61 90.34 o
-1 4 5 135.13 111.80 20.90 o
0 4 5 2796.79 2830.51 123.97 o
1 4 5 199.04 193.70 30.82 o
2 4 5 1903.31 1952.39 132.02 o
3 4 5 94.97 72.89 29.27 o
-1 5 5 119.85 133.22 37.34 o
0 5 5 30.65 31.39 25.88 o
1 5 5 298.19 296.07 64.84 o
-3 0 6 56.17 82.71 21.47 o
-2 0 6 1669.88 1716.56 136.57 o
-1 0 6 190.46 179.82 36.91 o
0 0 6 3779.60 3810.83 176.16 o
1 0 6 120.42 106.26 27.72 o
2 0 6 1307.55 1403.98 111.81 o
3 0 6 102.69 89.67 32.18 o
-3 1 6 76.55 84.10 16.40 o
-2 1 6 44.58 32.05 11.41 o
-1 1 6 678.05 574.17 65.23 o
0 1 6 19.37 3.89 9.05 o
1 1 6 158.18 154.88 18.43 o
2 1 6 16.93 18.48 19.35 o
3 1 6 358.66 439.18 65.90 o
-3 2 6 71.14 52.40 23.47 o
-2 2 6 1130.89 1148.74 60.20 o
-1 2 6 36.11 37.97 18.53 o
0 2 6 1167.55 1095.88 95.98 o
1 2 6 79.62 56.88 21.85 o
2 2 6 1167.02 1111.36 70.56 o
3 2 6 53.56 89.71 33.38 o
-2 3 6 166.01 153.46 26.99 o
-1 3 6 2090.08 2045.75 146.46 o
0 3 6 93.65 42.33 23.15 o
1 3 6 1400.17 1419.61 122.44 o
2 3 6 153.68 153.12 29.26 o