data_2105851
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.0049
_cell_length_b                   7.5908
_cell_length_c                   7.8880
_exptl_crystal_F_000             192.00
_reflns_d_resolution_high        0.7660
_cod_data_source_file            xk5018Sarcosine-3.68GPasup11.hkl
_cod_data_source_block           Sarcosine-3.68GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' SARC_7 IN P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            59.56
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -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
0 2 0 2111.57 1927.42 13.76 o
1 3 0 1260.16 1242.12 21.70 o
0 4 0 480.89 466.29 6.34 o
1 4 0 7.95 9.69 1.65 o
2 4 0 4.23 5.05 2.58 o
1 5 0 33.35 36.62 2.29 o
2 5 0 184.01 193.62 3.61 o
1 6 0 9.27 17.14 2.90 o
2 6 0 164.21 168.75 5.03 o
1 7 0 10.33 10.37 4.69 o
2 7 0 11.74 14.95 5.05 o
3 7 0 3.65 7.79 5.44 o
2 8 0 12.13 11.72 7.19 o
3 8 0 26.57 39.51 15.38 o
1 9 0 2.23 5.98 9.50 o
2 9 0 13.17 25.50 10.05 o
0 1 1 69.77 73.57 1.25 o
-1 2 1 201.25 182.43 6.16 o
0 2 1 162.67 153.88 2.07 o
1 2 1 201.01 189.54 4.19 o
-2 3 1 190.76 201.01 8.13 o
-1 3 1 103.40 105.34 1.85 o
0 3 1 98.10 93.13 1.64 o
1 3 1 102.99 111.31 2.48 o
2 3 1 190.80 195.63 7.73 o
-2 4 1 110.09 98.12 3.00 o
-1 4 1 193.12 196.10 2.74 o
0 4 1 50.20 50.73 1.72 o
1 4 1 193.00 214.47 4.82 o
2 4 1 110.32 104.98 2.88 o
-2 5 1 18.82 20.87 3.04 o
-1 5 1 151.23 151.32 2.94 o
0 5 1 18.21 18.88 1.45 o
1 5 1 151.05 151.45 3.62 o
2 5 1 18.81 21.19 2.52 o
-3 6 1 5.85 8.99 10.46 o
-2 6 1 246.86 240.60 5.26 o
-1 6 1 88.28 88.20 3.57 o
0 6 1 220.80 217.10 4.02 o
1 6 1 88.31 85.62 3.37 o
2 6 1 246.79 232.85 7.71 o
3 6 1 5.89 10.08 5.97 o
-3 7 1 118.91 117.84 12.99 o
-2 7 1 17.06 22.00 7.87 o
-1 7 1 297.50 319.16 7.12 o
0 7 1 27.06 29.09 5.25 o
1 7 1 297.90 308.58 6.19 o
2 7 1 17.06 16.71 6.32 o
3 7 1 118.99 130.01 8.61 o
-3 8 1 15.23 4.85 7.64 o
-2 8 1 126.02 137.78 8.65 o
0 8 1 75.03 67.41 6.57 o
2 8 1 125.94 146.17 10.90 o
3 8 1 15.19 12.38 13.11 o
-2 9 1 1.07 3.72 8.07 o
-1 9 1 8.11 6.97 7.77 o
0 9 1 8.95 9.23 7.08 o
1 9 1 8.08 13.33 9.94 o
2 9 1 1.06 6.37 10.22 o
-1 1 2 3547.54 3708.03 24.09 o
0 1 2 355.86 350.41 3.71 o
1 1 2 3547.92 3717.94 20.84 o
-1 2 2 343.70 333.31 6.27 o
0 2 2 789.67 813.90 5.27 o
1 2 2 343.70 348.75 8.11 o
-2 3 2 55.92 61.68 6.18 o
-1 3 2 114.80 128.73 3.15 o
1 3 2 114.29 128.86 2.87 o
2 3 2 55.92 56.12 3.13 o
-2 4 2 390.19 390.54 13.25 o
-1 4 2 103.13 102.48 1.78 o
0 4 2 238.63 226.82 3.40 o
1 4 2 103.28 105.20 2.19 o
2 4 2 389.87 378.16 8.00 o
-3 5 2 2.16 4.08 8.99 o
-2 5 2 8.53 3.75 2.93 o
0 5 2 148.46 151.99 3.71 o
2 5 2 8.58 6.28 2.78 o
3 5 2 2.18 0.68 8.31 o
-3 6 2 0.05 8.61 10.89 o
-2 6 2 16.77 17.08 4.22 o
0 6 2 95.86 90.61 3.44 o
2 6 2 16.81 17.93 3.82 o
3 6 2 0.04 4.16 5.55 o
-3 7 2 52.87 50.69 13.28 o
-2 7 2 1.86 3.88 6.02 o
-1 7 2 15.89 13.42 5.24 o
0 7 2 27.47 25.13 3.73 o
1 7 2 15.84 11.79 4.18 o
2 7 2 1.83 2.44 4.94 o
3 7 2 52.96 49.73 12.06 o
-3 8 2 33.40 27.52 14.99 o
-2 8 2 10.54 6.60 6.84 o
0 8 2 3.51 9.77 6.94 o
2 8 2 10.55 12.82 6.79 o
3 8 2 33.46 32.44 8.99 o
-2 9 2 23.59 31.08 8.14 o
-1 9 2 12.62 17.80 7.98 o
0 9 2 1.22 4.99 8.16 o
1 9 2 12.65 17.29 9.95 o
2 9 2 23.48 27.01 14.84 o
1 0 3 561.22 573.68 9.32 o
-1 1 3 84.27 81.19 1.75 o
0 1 3 54.17 55.35 0.81 o
1 1 3 84.28 85.05 1.88 o
-2 2 3 98.09 97.88 6.04 o
-1 2 3 475.30 508.59 6.61 o
0 2 3 60.56 57.59 1.15 o
1 2 3 475.53 511.03 5.22 o
2 2 3 98.18 109.83 6.59 o
-2 3 3 110.76 113.20 7.10 o
-1 3 3 56.55 56.61 2.56 o
0 3 3 100.92 93.38 4.27 o
1 3 3 56.64 56.68 2.07 o
2 3 3 110.54 110.58 3.90 o
-2 4 3 12.72 13.10 4.81 o
-1 4 3 35.34 36.56 1.93 o
0 4 3 221.27 229.98 3.40 o
1 4 3 35.34 34.94 1.95 o
2 4 3 12.65 9.76 2.54 o
-2 5 3 74.53 66.17 4.82 o
-1 5 3 53.91 50.31 2.54 o
0 5 3 445.90 451.86 10.03 o
1 5 3 54.03 48.36 2.93 o
2 5 3 74.65 72.50 3.62 o
3 5 3 48.91 39.23 10.61 o
-3 6 3 156.83 156.82 13.42 o
-2 6 3 42.28 43.37 5.75 o
-1 6 3 25.77 24.37 4.09 o
0 6 3 89.83 81.32 3.62 o
1 6 3 25.84 23.39 3.82 o
2 6 3 42.44 44.69 5.34 o
3 6 3 156.73 147.80 12.87 o
-3 7 3 50.28 54.45 13.74 o
-2 7 3 17.56 23.84 7.16 o
-1 7 3 203.30 205.74 6.13 o
0 7 3 75.65 75.15 4.16 o
1 7 3 203.19 202.35 5.61 o
2 7 3 17.61 24.69 5.51 o
3 7 3 50.23 52.64 8.37 o
-3 8 3 0.48 15.85 17.17 o
-2 8 3 43.91 51.09 7.47 o
0 8 3 67.88 67.38 5.28 o
2 8 3 44.11 49.04 7.79 o
3 8 3 0.48 16.86 13.29 o
-2 9 3 5.49 1.34 10.34 o
-1 9 3 6.28 9.06 10.20 o
0 9 3 1.72 9.47 13.44 o
1 9 3 6.31 15.41 7.60 o
2 9 3 5.46 5.81 13.58 o
0 0 4 1222.08 1255.92 11.94 o
1 0 4 42.05 40.24 3.28 o
2 0 4 346.30 363.39 11.02 o
-2 1 4 495.23 487.23 31.97 o
-1 1 4 36.11 40.34 1.67 o
0 1 4 123.11 116.27 1.53 o
1 1 4 36.08 34.08 1.78 o
2 1 4 494.90 495.98 12.40 o
-2 2 4 5.26 7.15 2.65 o
-1 2 4 157.65 154.39 3.37 o
0 2 4 40.64 38.26 1.13 o
1 2 4 157.70 165.04 2.49 o
2 2 4 5.29 8.18 4.19 o
-2 3 4 111.97 114.93 5.66 o
-1 3 4 317.25 303.62 6.41 o
0 3 4 137.13 140.46 2.10 o
1 3 4 317.43 310.01 4.09 o
2 3 4 112.09 113.24 5.88 o
-2 4 4 58.21 49.99 5.40 o
-1 4 4 54.28 55.75 2.20 o
0 4 4 15.25 18.09 1.88 o
1 4 4 54.20 54.79 2.78 o
2 4 4 58.27 59.39 3.73 o
3 4 4 61.33 51.32 8.37 o
-2 5 4 111.65 102.94 7.95 o
-1 5 4 1.55 4.20 2.93 o
1 5 4 1.56 6.95 3.47 o
2 5 4 111.69 113.07 4.21 o
3 5 4 37.56 44.04 8.47 o
-3 6 4 27.32 28.61 13.51 o
-2 6 4 15.26 15.15 7.97 o
-1 6 4 68.35 67.69 4.33 o
0 6 4 7.45 4.49 3.40 o
1 6 4 68.34 61.77 4.42 o
2 6 4 15.27 16.29 5.38 o
3 6 4 27.35 23.16 10.97 o
-2 7 4 3.91 1.78 7.06 o
-1 7 4 52.11 56.74 6.28 o
0 7 4 31.04 31.59 4.57 o
1 7 4 52.25 53.77 4.91 o
2 7 4 3.93 5.07 6.14 o
-2 8 4 5.13 9.48 7.83 o
0 8 4 10.32 28.69 12.99 o
2 8 4 5.13 3.21 6.51 o
3 8 4 8.55 3.90 7.95 o
-1 9 4 12.98 8.63 14.28 o
0 9 4 11.54 25.30 14.70 o
1 9 4 12.99 3.89 13.69 o
1 0 5 38.11 41.70 2.55 o
2 0 5 0.96 1.58 3.21 o
-2 1 5 95.27 92.40 3.54 o
-1 1 5 35.85 36.95 1.80 o
0 1 5 286.76 265.15 4.87 o
1 1 5 35.83 36.85 2.22 o
2 1 5 95.47 99.64 5.85 o
-2 2 5 19.91 20.53 3.06 o
-1 2 5 124.01 121.11 3.79 o
0 2 5 39.92 37.19 1.79 o
1 2 5 123.72 115.35 3.31 o
2 2 5 19.96 16.34 4.28 o
-1 3 5 19.81 18.68 2.81 o
0 3 5 162.38 168.58 3.01 o
1 3 5 19.84 20.37 2.11 o
-2 4 5 35.94 28.74 5.31 o
-1 4 5 129.32 124.59 3.81 o
0 4 5 8.15 8.89 2.18 o
1 4 5 129.30 129.31 3.88 o
2 4 5 35.99 35.62 3.70 o
3 4 5 39.17 43.58 7.27 o
-3 5 5 15.65 7.42 12.69 o
-2 5 5 151.29 149.74 7.27 o
-1 5 5 20.85 24.01 3.27 o
0 5 5 18.22 15.63 3.24 o
1 5 5 20.87 22.36 4.00 o
2 5 5 151.22 173.24 12.72 o
3 5 5 15.58 15.48 7.36 o
-3 6 5 10.33 11.71 14.34 o
-2 6 5 73.76 71.23 8.93 o
-1 6 5 129.72 115.28 6.51 o
0 6 5 4.77 5.44 4.29 o
1 6 5 129.70 127.25 5.81 o
2 6 5 73.76 70.06 5.84 o
3 6 5 10.42 13.13 12.00 o
-3 7 5 12.39 13.72 16.35 o
-2 7 5 6.93 7.27 13.48 o
-1 7 5 5.66 6.17 6.23 o
0 7 5 21.88 24.19 5.54 o
1 7 5 5.70 6.72 5.41 o
2 7 5 6.91 8.48 5.88 o
3 7 5 12.46 19.36 14.81 o
0 8 5 4.05 4.80 5.98 o
2 8 5 32.34 35.71 7.06 o
0 0 6 25.04 19.70 2.73 o
1 0 6 78.21 81.32 2.91 o
2 0 6 0.08 1.73 3.97 o
-2 1 6 25.94 27.12 4.37 o
-1 1 6 16.53 22.38 2.71 o
0 1 6 57.41 62.09 2.26 o
1 1 6 16.55 22.45 3.23 o
2 1 6 25.96 26.49 4.78 o
-2 2 6 75.28 72.42 6.25 o
-1 2 6 153.47 152.70 3.74 o
0 2 6 38.12 44.72 2.55 o
1 2 6 153.39 158.10 3.85 o
2 2 6 75.33 67.50 5.96 o
-2 3 6 22.09 27.55 4.86 o
-1 3 6 28.69 26.94 3.29 o
0 3 6 9.02 15.63 3.55 o
1 3 6 28.67 27.92 3.88 o
2 3 6 22.12 23.21 7.14 o
3 3 6 27.57 30.19 7.84 o
-3 4 6 0.21 1.13 12.02 o
-2 4 6 18.00 28.69 7.96 o
-1 4 6 74.13 73.43 3.78 o
0 4 6 41.32 40.39 3.13 o
1 4 6 74.32 72.20 3.87 o
2 4 6 17.95 22.40 6.46 o
3 4 6 0.20 4.94 7.65 o
-3 5 6 15.85 16.23 13.24 o
-2 5 6 37.41 42.51 6.69 o
-1 5 6 6.02 7.03 5.15 o
0 5 6 139.99 128.50 4.67 o
1 5 6 6.00 9.05 7.25 o
2 5 6 37.31 39.48 6.77 o
3 5 6 15.88 13.28 8.32 o
-3 6 6 10.11 13.58 15.01 o
-2 6 6 35.44 30.61 9.46 o
-1 6 6 3.68 10.49 6.30 o
0 6 6 4.65 8.39 5.01 o
1 6 6 3.70 8.52 5.51 o
2 6 6 35.48 36.90 13.66 o
3 6 6 10.12 28.40 13.98 o
-2 7 6 11.16 3.47 14.92 o
-1 7 6 3.15 1.36 6.77 o
0 7 6 30.34 29.33 5.35 o
1 7 6 3.16 2.85 5.88 o
2 7 6 11.18 11.59 10.33 o
1 0 7 16.62 20.93 3.15 o
2 0 7 126.12 119.03 5.85 o
-2 1 7 92.55 94.98 4.74 o
0 1 7 18.40 15.91 3.16 o
2 1 7 92.50 92.74 5.81 o
-2 2 7 21.53 16.51 6.49 o
-1 2 7 79.54 77.56 3.88 o
0 2 7 9.02 10.99 4.49 o
1 2 7 79.72 78.30 4.60 o
2 2 7 21.48 20.99 6.27 o
-3 3 7 5.91 2.64 11.89 o
-2 3 7 63.19 68.16 7.09 o
-1 3 7 16.22 19.01 4.22 o
0 3 7 40.40 33.07 4.16 o
1 3 7 16.24 14.52 4.47 o
2 3 7 63.17 54.77 6.93 o
3 3 7 5.90 5.96 8.33 o
-2 4 7 32.34 24.91 8.62 o
-1 4 7 20.04 22.30 5.50 o
0 4 7 14.00 13.68 3.70 o
1 4 7 20.01 24.27 5.48 o
2 4 7 32.38 37.03 8.74 o
-3 5 7 20.61 33.81 15.63 o
-2 5 7 12.08 7.85 7.28 o
-1 5 7 19.51 19.13 6.38 o
0 5 7 133.09 127.18 8.22 o
1 5 7 19.43 17.86 5.62 o
2 5 7 12.10 11.84 7.46 o
3 5 7 20.61 33.28 13.34 o
-2 6 7 10.92 14.38 10.02 o
-1 6 7 17.69 14.01 14.02 o
0 6 7 7.46 8.66 5.59 o
1 6 7 17.69 12.87 6.66 o
2 6 7 10.90 16.71 10.11 o
1 7 7 0.35 1.36 13.60 o
0 0 8 27.02 21.50 5.22 o
1 0 8 0.53 5.05 3.56 o
2 0 8 5.24 8.08 5.31 o
-2 1 8 9.76 9.75 8.91 o
-1 1 8 31.30 33.45 4.49 o
0 1 8 18.50 19.49 3.66 o
1 1 8 31.32 35.32 4.44 o
2 1 8 9.76 11.10 5.74 o
-2 2 8 17.46 19.05 7.37 o
-1 2 8 51.75 56.50 5.96 o
0 2 8 29.61 24.57 5.02 o
1 2 8 51.84 55.49 5.36 o
2 2 8 17.47 15.90 7.22 o
-2 3 8 18.61 12.78 7.25 o
-1 3 8 25.25 30.37 5.30 o
0 3 8 18.04 16.56 5.70 o
1 3 8 25.23 26.35 5.43 o
2 3 8 18.63 14.38 7.29 o
-3 4 8 1.80 1.68 14.32 o
-2 4 8 24.92 25.58 9.64 o
-1 4 8 40.14 37.25 7.47 o
1 4 8 40.09 34.95 6.81 o
2 4 8 24.84 25.89 9.35 o
3 4 8 1.78 5.05 9.66 o
-1 5 8 15.89 17.24 7.17 o
1 5 8 15.92 12.22 7.19 o
1 0 9 2.56 4.01 4.92 o
2 0 9 7.40 10.08 10.30 o
-2 1 9 37.78 43.40 10.71 o
0 1 9 45.10 50.71 6.03 o
2 1 9 37.94 42.76 8.17 o
-2 2 9 29.71 42.32 11.02 o
-1 2 9 20.18 26.24 7.98 o
0 2 9 18.15 24.43 6.70 o
1 2 9 20.20 26.07 6.40 o
2 2 9 29.72 27.40 7.01 o
-2 3 9 7.67 10.51 10.73 o
2 3 9 7.69 10.66 8.20 o
-2 4 9 2.60 0.90 11.30 o
0 4 9 46.90 45.36 6.61 o
2 4 9 2.60 7.18 15.05 o
-1 2 10 1.18 3.90 15.07 o
0 2 10 5.01 5.41 10.65 o
1 2 10 1.17 7.85 10.69 o