data_2239770
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.6427
_cell_length_b                   4.6427
_cell_length_c                   9.1234
_exptl_crystal_F_000             276.00
_reflns_d_resolution_high        0.6241
_[local]_cod_data_source_file    wm5032Isup2.hkl
_[local]_cod_data_source_block   I
_shelx_title                     ' FK_034_KLEIN in P4(2)/mnm'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            159.34
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'
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 1 0 23280.24 23928.14 248.60 o
0 2 0 5607.00 5708.11 95.39 o
1 2 0 1537.40 1700.62 21.00 o
2 2 0 21664.91 20506.68 245.67 o
1 3 0 9345.34 8961.50 80.04 o
2 3 0 171.84 196.65 7.08 o
3 3 0 12092.83 11930.48 220.44 o
0 4 0 10376.88 10321.09 345.55 o
1 4 0 774.41 865.56 16.49 o
2 4 0 6772.09 6732.34 98.22 o
3 4 0 150.82 122.53 8.28 o
4 4 0 4938.81 4995.87 141.42 o
1 5 0 7103.81 7250.85 138.65 o
2 5 0 0.11 -6.66 6.66 o
3 5 0 3115.60 3191.35 94.16 o
4 5 0 1.93 -4.62 4.62 o
5 5 0 4176.43 4309.82 146.00 o
0 6 0 5207.55 5312.87 166.72 o
1 6 0 153.33 137.00 9.92 o
2 6 0 3400.93 3588.53 87.38 o
3 6 0 22.39 1.41 6.04 o
4 6 0 3081.79 2883.71 118.74 o
1 7 0 2745.59 2784.48 72.67 o
2 7 0 14.61 17.03 27.63 o
0 1 1 19720.30 21713.03 245.63 o
1 1 1 0.59 24.73 1.74 o
1 2 1 13402.49 13305.98 74.12 o
2 2 1 8.00 1.48 3.19 o
0 3 1 10208.06 9996.34 144.67 o
1 3 1 3.87 5.31 1.36 o
2 3 1 9041.39 8768.88 79.78 o
3 3 1 1.94 1.57 3.85 o
1 4 1 7430.70 7410.87 70.22 o
2 4 1 2.55 -2.99 3.04 o
3 4 1 5890.29 6057.08 94.58 o
4 4 1 2.16 -1.04 4.94 o
0 5 1 5752.14 5897.03 144.02 o
1 5 1 4.11 -1.65 1.87 o
2 5 1 5077.52 5266.90 84.49 o
3 5 1 1.28 -2.12 2.12 o
4 5 1 3470.56 3497.79 91.61 o
5 5 1 0.51 -4.12 9.33 o
1 6 1 4108.19 4246.02 70.89 o
2 6 1 0.23 -1.95 6.79 o
3 6 1 3087.68 3246.06 94.17 o
4 6 1 0.25 -4.59 6.53 o
0 7 1 3037.24 2985.42 81.76 o
1 7 1 1.68 -2.74 2.74 o
2 7 1 2590.04 2530.84 63.82 o
0 0 2 20886.41 23053.33 363.18 o
1 1 2 15994.96 15718.58 149.43 o
0 2 2 12910.50 13003.90 140.82 o
1 2 2 0.00 4.36 0.95 o
2 2 2 11688.65 11639.54 161.23 o
1 3 2 10044.97 10066.32 83.05 o
2 3 2 1.19 0.18 0.99 o
3 3 2 6929.77 6903.72 113.04 o
0 4 2 8144.85 8322.28 97.85 o
1 4 2 0.70 -1.29 2.05 o
2 4 2 6258.33 6126.92 62.71 o
3 4 2 3.02 -2.77 3.30 o
4 4 2 4599.05 4569.69 73.71 o
1 5 2 5385.13 5435.68 87.50 o
2 5 2 2.31 -0.32 2.01 o
3 5 2 4258.90 4397.97 69.60 o
4 5 2 1.19 -0.43 2.16 o
5 5 2 2892.64 3077.82 157.52 o
0 6 2 3869.28 3824.94 79.07 o
1 6 2 2.12 -2.79 2.79 o
2 6 2 3729.91 3894.60 77.73 o
3 6 2 0.84 -2.37 2.37 o
4 6 2 2717.39 2728.83 155.43 o
1 7 2 2796.83 2714.30 82.01 o
2 7 2 0.32 -1.60 3.89 o
0 1 3 12115.97 12428.13 83.85 o
1 1 3 4013.73 4510.43 29.38 o
1 2 3 17360.15 16710.37 123.73 o
2 2 3 260.48 261.61 4.35 o
0 3 3 19646.46 19370.83 170.05 o
1 3 3 427.61 482.59 5.92 o
2 3 3 5363.67 5352.33 58.33 o
3 3 3 40.49 32.92 5.49 o
1 4 3 7241.06 7298.54 94.92 o
2 4 3 211.88 192.10 5.52 o
3 4 3 6489.54 6560.20 110.98 o
4 4 3 188.19 189.77 14.92 o
0 5 3 3239.57 3241.15 66.96 o
1 5 3 3.71 0.33 1.97 o
2 5 3 7109.49 7530.29 119.38 o
3 5 3 1.00 -4.39 4.65 o
4 5 3 3265.88 3312.93 67.19 o
5 5 3 3.59 -1.37 17.44 o
1 6 3 3836.74 4046.59 73.42 o
2 6 3 44.12 19.96 5.21 o
3 6 3 3575.65 3685.28 109.91 o
4 6 3 77.40 62.29 19.88 o
0 7 3 3698.34 3855.15 148.28 o
1 7 3 35.13 30.78 10.32 o
2 7 3 2173.57 1660.29 113.69 o
0 0 4 12803.29 12561.34 249.66 o
1 1 4 12331.75 11913.63 76.58 o
0 2 4 11860.36 11621.36 112.27 o
1 2 4 18.44 19.90 1.88 o
2 2 4 9068.71 8803.84 93.33 o
1 3 4 8824.02 8754.95 56.56 o
2 3 4 0.50 -0.47 1.43 o
3 3 4 5738.82 5448.61 60.88 o
0 4 4 6948.43 7211.99 103.01 o
1 4 4 7.75 5.56 2.95 o
2 4 4 5649.59 5506.97 84.68 o
3 4 4 0.01 -3.33 3.55 o
4 4 4 4175.37 4144.89 47.24 o
1 5 4 4721.39 4777.33 76.72 o
2 5 4 1.96 -2.83 3.15 o
3 5 4 4088.68 4127.20 87.73 o
4 5 4 1.30 -0.90 2.83 o
0 6 4 3435.45 3598.90 120.49 o
1 6 4 0.10 -3.64 4.59 o
2 6 4 3480.11 3674.47 105.75 o
3 6 4 0.03 -1.44 4.16 o
1 7 4 2610.02 2454.96 69.72 o
0 1 5 11664.40 11277.63 81.19 o
1 1 5 39.42 45.72 2.64 o
1 2 5 9857.42 9545.81 64.56 o
2 2 5 0.01 4.40 3.10 o
0 3 5 8491.29 8476.33 69.53 o
1 3 5 14.51 21.17 2.53 o
2 3 5 6587.00 6310.63 56.51 o
3 3 5 3.43 0.90 4.78 o
1 4 5 5901.83 5970.12 70.79 o
2 4 5 0.34 -0.91 1.60 o
3 4 5 4926.42 4866.94 60.91 o
4 4 5 0.38 -0.55 4.05 o
0 5 5 4410.02 4631.30 106.72 o
1 5 5 1.97 1.77 4.65 o
2 5 5 4453.21 4618.43 108.19 o
3 5 5 0.62 -0.18 1.94 o
4 5 5 2916.40 2695.21 54.19 o
1 6 5 3445.00 3721.70 84.74 o
2 6 5 0.27 1.59 4.89 o
3 6 5 2683.82 2462.74 70.16 o
0 0 6 25389.48 23168.55 437.44 o
1 1 6 11909.98 11287.06 60.06 o
0 2 6 4929.53 4917.99 38.52 o
1 2 6 452.50 487.50 4.47 o
2 2 6 12067.85 11612.49 109.06 o
1 3 6 6453.43 6452.50 52.41 o
2 3 6 68.45 55.44 3.70 o
3 3 6 7971.44 7674.20 80.90 o
0 4 6 6965.71 7360.80 102.64 o
1 4 6 351.92 364.86 6.35 o
2 4 6 4947.41 4916.03 59.45 o
3 4 6 81.06 72.51 7.09 o
4 4 6 3734.25 3599.36 78.47 o
1 5 6 5136.62 5543.96 109.90 o
2 5 6 0.05 -0.79 3.94 o
3 5 6 2490.39 2254.89 49.71 o
4 5 6 1.44 -0.93 11.65 o
0 6 6 3922.78 4329.83 168.04 o
1 6 6 94.60 91.65 7.87 o
2 6 6 2658.76 2609.10 66.23 o
3 6 6 14.21 12.42 21.41 o
0 1 7 8963.91 8929.34 79.00 o
1 1 7 29.05 28.38 3.60 o
1 2 7 6875.08 6791.35 38.40 o
2 2 7 9.11 10.44 4.35 o
0 3 7 5477.56 5544.23 56.49 o
1 3 7 0.77 -0.14 0.96 o
2 3 7 5853.11 5682.44 45.87 o
3 3 7 0.02 -1.50 5.79 o
1 4 7 4810.70 4977.83 50.94 o
2 4 7 6.72 3.62 5.32 o
3 4 7 3903.50 3741.82 41.05 o
4 4 7 8.22 8.71 16.28 o
0 5 7 4174.11 4492.40 107.22 o
1 5 7 2.60 -2.22 4.57 o
2 5 7 3321.45 3376.22 71.30 o
3 5 7 1.16 2.78 7.91 o
1 6 7 2925.68 3089.78 71.83 o
2 6 7 1.65 -1.89 2.64 o
0 0 8 8793.40 8233.83 53.60 o
1 1 8 7112.56 7050.38 66.94 o
0 2 8 5831.89 5790.29 58.60 o
1 2 8 5.12 3.96 2.32 o
2 2 8 6303.42 6349.43 57.94 o
1 3 8 5322.89 5314.57 35.97 o
2 3 8 2.24 0.05 1.54 o
3 3 8 4393.32 4235.50 61.47 o
0 4 8 4796.34 5064.68 58.93 o
1 4 8 7.07 1.65 1.33 o
2 4 8 3827.97 3670.24 36.08 o
3 4 8 4.95 6.20 5.39 o
4 4 8 2982.00 2837.98 72.73 o
1 5 8 3489.31 3685.35 78.20 o
2 5 8 1.10 0.25 2.53 o
3 5 8 2664.56 2431.70 47.06 o
0 6 8 2629.40 2893.36 74.04 o
1 6 8 5.13 -2.73 14.23 o
0 1 9 5603.12 5539.12 71.78 o
1 1 9 464.61 468.56 7.27 o
1 2 9 6853.91 6863.89 46.32 o
2 2 9 47.14 30.48 5.38 o
0 3 9 7671.31 7888.03 96.40 o
1 3 9 84.58 73.49 4.15 o
2 3 9 3280.74 3157.00 23.87 o
3 3 9 10.43 6.03 6.46 o
1 4 9 3924.31 3997.07 40.12 o
2 4 9 65.56 55.92 7.51 o
3 4 9 3585.02 3491.63 36.79 o
4 4 9 73.99 71.65 45.28 o
0 5 9 2136.84 2131.68 57.75 o
1 5 9 1.64 0.00 1.92 o
2 5 9 3875.01 3994.66 74.31 o
3 5 9 0.42 1.36 3.65 o
0 0 10 4422.72 4474.21 108.73 o
1 1 10 4816.55 4843.95 39.16 o
0 2 10 5143.52 5176.39 69.30 o
1 2 10 12.01 7.44 4.13 o
2 2 10 3903.98 3936.85 40.30 o
1 3 10 4142.41 4209.83 30.84 o
2 3 10 1.52 0.45 1.12 o
3 3 10 2859.29 2666.16 35.75 o
0 4 10 3401.05 3522.74 38.95 o
1 4 10 11.96 12.37 7.72 o
2 4 10 3006.43 2855.78 39.94 o
3 4 10 0.81 -1.68 5.81 o
1 5 10 2522.01 2477.80 45.32 o
2 5 10 0.82 13.85 46.48 o
0 1 11 4287.70 4439.66 36.30 o
1 1 11 19.57 21.53 6.51 o
1 2 11 4097.81 4235.81 31.87 o
2 2 11 0.52 -0.09 6.20 o
0 3 11 3888.48 3965.67 56.48 o
1 3 11 7.37 3.70 3.39 o
2 3 11 2968.63 2850.79 29.85 o
3 3 11 1.67 -1.08 4.88 o
1 4 11 2844.08 2717.18 39.25 o
2 4 11 1.72 0.04 2.24 o
0 0 12 6252.82 6699.93 62.59 o
1 1 12 4076.23 4234.78 47.31 o
0 2 12 2541.69 2606.95 38.27 o
1 2 12 60.85 53.44 5.82 o
2 2 12 4165.60 4219.32 71.16 o
1 3 12 2794.38 2723.48 36.88 o
2 3 12 12.64 5.79 5.50 o
3 3 12 3231.06 2955.42 90.02 o
0 4 12 2901.08 2761.71 42.98 o
1 4 12 77.08 38.93 22.10 o
0 1 13 3220.32 3424.26 41.00 o
1 1 13 15.75 6.87 4.86 o
1 2 13 2618.56 2666.81 25.97 o
2 2 13 4.07 7.25 9.22 o
0 3 13 2150.45 1989.65 31.17 o
1 3 13 1.69 -5.67 7.83 o
0 0 14 3089.57 3321.08 81.69 o
1 1 14 2563.99 2491.73 62.03 o
0 2 14 2128.00 2502.61 120.84 o