data_2020013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.0098(4)
_cell_length_b                   4.0098(4)
_cell_length_c                   21.878(2)
_exptl_crystal_F_000             354
_reflns_d_resolution_high        ?
_cod_data_source_file            fa3364VIIsup8.hkl
_cod_data_source_block           VII
_shelx_title                     '   '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            270.75
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_f_squared_calc
_twin_refln_f_squared_meas
_twin_refln_f_squared_sigma
_twin_refln_include_status
1 2 1 -2 0 58976.50 53599.60 414.81 o
1 1 -1 2 0 58976.50 53599.60 414.81 o
2 2 0 -3 0 28964.10 27630.10 394.59 o
2 1 0 3 0 28964.10 27630.10 394.59 o
3 2 2 -4 0 22417.50 22736.30 486.29 o
3 1 -2 4 0 22417.50 22736.30 486.29 o
4 2 1 -5 0 11725.90 12637.30 459.08 o
4 1 -1 5 0 11725.90 12637.30 459.08 o
5 1 -1 1 1 15233.10 15049.90 232.79 o
6 1 0 2 1 11309.20 11153.50 184.66 o
7 1 -2 3 1 8723.11 8787.89 109.27 o
8 1 -4 4 1 4624.00 4734.33 142.80 o
9 1 -1 4 1 5604.14 5521.65 111.41 o
10 1 -3 5 1 3868.85 4014.76 122.54 o
11 1 0 1 2 21476.00 21601.20 274.49 o
12 1 -2 2 2 14555.20 14789.50 219.10 o
13 1 -1 3 2 10266.20 10451.70 118.31 o
14 1 -3 4 2 6001.98 6009.69 118.79 o
15 1 0 4 2 4834.33 4975.41 149.19 o
16 1 -2 5 2 3975.98 4006.17 135.49 o
17 2 1 -2 3 17452.00 17364.00 183.60 o
17 1 -1 2 3 17452.00 17364.00 183.60 o
18 2 3 -3 3 10166.80 10019.00 202.40 o
18 1 -3 3 3 10166.80 10019.00 202.40 o
19 2 0 -3 3 10166.80 9970.23 164.36 o
19 1 0 3 3 10166.80 9970.23 164.36 o
20 2 2 -4 3 8155.04 8147.45 137.59 o
20 1 -2 4 3 8155.04 8147.45 137.59 o
21 2 4 -5 3 4619.85 4843.01 226.37 o
21 1 -4 5 3 4619.85 4843.01 226.37 o
22 2 1 -5 3 4619.85 5099.69 183.81 o
22 1 -1 5 3 4619.85 5099.69 183.81 o
23 1 -1 1 4 77553.60 73305.20 704.07 o
24 1 0 2 4 46277.50 47010.10 634.17 o
25 1 -2 3 4 32670.70 31906.80 323.66 o
26 1 -4 4 4 15555.20 15992.10 432.32 o
27 1 -1 4 4 19418.30 19007.50 324.90 o
28 1 -3 5 4 12626.60 13367.10 354.42 o
29 1 0 1 5 8751.57 9134.05 128.14 o
30 1 -2 2 5 7160.71 7255.07 122.29 o
31 1 -1 3 5 5667.47 5703.66 71.65 o
32 1 -3 4 5 3732.37 3643.69 89.83 o
33 1 0 4 5 3115.85 3127.06 110.47 o
34 1 -2 5 5 2639.96 2652.68 132.01 o
35 2 0 0 6 25690.30 28027.20 863.66 o
35 1 0 0 6 25690.30 28027.20 863.66 o
36 2 1 -2 6 16953.50 17520.60 194.89 o
36 1 -1 2 6 16953.50 17520.60 194.89 o
37 2 3 -3 6 8866.09 8682.38 173.69 o
37 1 -3 3 6 8866.09 8682.38 173.69 o
38 2 0 -3 6 8866.09 8957.79 170.02 o
38 1 0 3 6 8866.09 8957.79 170.02 o
39 2 2 -4 6 6913.76 6894.29 120.33 o
39 1 -2 4 6 6913.76 6894.29 120.33 o
40 2 4 -5 6 3788.00 3809.33 235.05 o
40 1 -4 5 6 3788.00 3809.33 235.05 o
41 2 1 -5 6 3788.00 3752.54 239.38 o
41 1 -1 5 6 3788.00 3752.54 239.38 o
42 1 -1 1 7 26092.20 26637.00 398.36 o
43 1 0 2 7 18463.10 18705.20 240.76 o
44 1 -2 3 7 14148.60 13711.30 163.38 o
45 1 -4 4 7 7466.71 7947.14 251.30 o
46 1 -1 4 7 9090.88 8887.16 162.26 o
47 1 -3 5 7 6199.52 6764.27 304.60 o
48 1 0 1 8 55087.50 63964.20 833.38 o
49 1 -2 2 8 36031.20 36222.20 449.82 o
50 1 -1 3 8 26320.00 26498.10 294.20 o
51 1 -3 4 8 16055.00 15630.60 274.42 o
52 1 0 4 8 12945.60 13021.70 347.36 o
53 1 -2 5 8 10563.10 11268.90 363.24 o
54 2 0 0 9 5228.33 5225.35 205.49 o
54 1 0 0 9 5228.33 5225.35 205.49 o
55 2 1 -2 9 4623.59 4656.24 62.76 o
55 1 -1 2 9 4623.59 4656.24 62.76 o
56 2 3 -3 9 3046.40 2990.22 76.13 o
56 1 -3 3 9 3046.40 2990.22 76.13 o
57 2 0 -3 9 3046.40 3136.71 72.82 o
57 1 0 3 9 3046.40 3136.71 72.82 o
58 2 2 -4 9 2528.33 2458.33 61.01 o
58 1 -2 4 9 2528.33 2458.33 61.01 o
59 1 -1 1 10 22269.20 23437.80 369.36 o
60 1 0 2 10 15396.70 16059.90 230.72 o
61 1 -2 3 10 11416.00 10934.10 151.34 o
62 1 -4 4 10 5779.74 5924.56 206.01 o
63 1 -1 4 10 7086.14 7225.80 142.23 o
64 1 -3 5 10 4780.88 4784.38 444.02 o
65 1 0 1 11 24815.50 26763.30 360.15 o
66 1 -2 2 11 18482.20 17484.10 306.87 o
67 1 -1 3 11 14469.70 14318.70 193.28 o
68 1 -3 4 11 9471.80 9412.99 171.13 o
69 1 0 4 11 7811.66 7763.91 238.72 o
70 1 -2 5 11 6502.08 6360.55 470.19 o
71 2 0 0 12 39925.50 45313.10 1389.04 o
71 1 0 0 12 39925.50 45313.10 1389.04 o
72 2 1 -2 12 27438.00 27757.80 313.55 o
72 1 -1 2 12 27438.00 27757.80 313.55 o
73 2 3 -3 12 15923.40 15299.70 351.49 o
73 1 -3 3 12 15923.40 15299.70 351.49 o
74 2 0 -3 12 15923.40 15483.10 361.85 o
74 1 0 3 12 15923.40 15483.10 361.85 o
75 2 2 -4 12 12707.70 12679.80 207.07 o
75 1 -2 4 12 12707.70 12679.80 207.07 o
76 1 -1 1 13 3309.48 3577.07 78.61 o
77 1 0 2 13 2731.44 2772.86 72.56 o
78 1 -2 3 13 2248.11 2148.23 49.94 o
79 1 -4 4 13 1404.20 1330.95 83.74 o
80 1 -1 4 13 1613.87 1686.97 60.56 o
81 1 0 1 14 21304.00 21507.10 302.79 o
82 1 -2 2 14 15628.30 15269.70 297.44 o
83 1 -1 3 14 12050.90 11463.30 176.39 o
84 1 -3 4 14 7764.90 7404.67 147.61 o
85 1 0 4 14 6381.48 7116.21 404.52 o
86 2 0 0 15 22624.50 24147.80 620.26 o
86 1 0 0 15 22624.50 24147.80 620.26 o
87 2 1 -2 15 17383.20 17351.90 229.82 o
87 1 -1 2 15 17383.20 17351.90 229.82 o
88 2 3 -3 15 11184.50 10839.50 299.97 o
88 1 -3 3 15 11184.50 10839.50 299.97 o
89 2 0 -3 15 11184.50 11259.70 313.08 o
89 1 0 3 15 11184.50 11259.70 313.08 o
90 2 2 -4 15 9171.71 8833.54 181.77 o
90 1 -2 4 15 9171.71 8833.54 181.77 o
91 1 -1 1 16 20429.80 20024.20 353.80 o
92 1 0 2 16 15424.40 15032.50 277.11 o
93 1 -2 3 16 12097.10 11726.60 214.35 o
94 1 -4 4 16 6532.24 6690.29 517.38 o
95 1 -1 4 16 7920.16 7828.62 191.65 o
96 1 0 1 17 2434.32 2281.66 65.39 o
97 1 -2 2 17 2014.93 1894.48 75.34 o
98 1 -1 3 17 1698.67 1629.96 54.80 o
99 1 -3 4 17 1277.54 1217.57 63.32 o
100 2 0 0 18 21815.00 23940.40 703.26 o
100 1 0 0 18 21815.00 23940.40 703.26 o
101 2 1 -2 18 16657.70 16077.60 229.21 o
101 1 -1 2 18 16657.70 16077.60 229.21 o
102 2 3 -3 18 10588.00 10317.30 279.07 o
102 1 -3 3 18 10588.00 10317.30 279.07 o
103 2 0 -3 18 10588.00 10453.20 304.27 o
103 1 0 3 18 10588.00 10453.20 304.27 o
104 2 2 -4 18 8645.56 8924.74 396.47 o
104 1 -2 4 18 8645.56 8924.74 396.47 o
105 1 -1 1 19 15211.60 15288.70 305.17 o
106 1 0 2 19 12219.40 11951.60 304.50 o
107 1 -2 3 19 9965.82 9627.71 188.46 o
108 1 -1 4 19 6836.94 7258.68 298.47 o
109 1 0 1 20 11486.20 10968.70 210.84 o
110 1 -2 2 20 9057.45 8946.09 244.15 o
111 1 -1 3 20 7310.39 7383.74 158.38 o
112 2 0 0 21 2303.42 2289.20 124.74 o
112 1 0 0 21 2303.42 2289.20 124.74 o
113 2 1 -2 21 1934.24 2048.26 57.30 o
113 1 -1 2 21 1934.24 2048.26 57.30 o
114 2 3 -3 21 1440.21 1449.82 123.31 o
114 1 -3 3 21 1440.21 1449.82 123.31 o
115 2 0 -3 21 1440.21 1619.34 105.35 o
115 1 0 3 21 1440.21 1619.34 105.35 o
116 1 -1 1 22 17775.80 18185.20 377.14 o
117 1 0 2 22 14217.20 14433.10 361.60 o
118 1 -2 3 22 11536.20 11493.20 335.83 o
119 1 0 1 23 9949.04 9411.80 221.69 o
120 1 -2 2 23 8173.00 8672.19 274.52 o
121 1 -1 3 23 6782.98 7111.81 283.76 o
122 2 0 0 24 6918.52 6652.66 297.42 o
122 1 0 0 24 6918.52 6652.66 297.42 o
123 2 1 -2 24 5609.48 5983.07 131.27 o
123 1 -1 2 24 5609.48 5983.07 131.27 o
124 1 -1 1 25 2263.48 2302.22 85.59 o
125 1 0 2 25 1944.34 1868.06 126.48 o
126 1 -2 3 25 1690.91 1800.72 250.85 o
127 1 0 1 26 14884.00 15005.30 326.74 o
128 2 0 0 27 6122.16 5947.28 282.87 o
128 1 0 0 27 6122.16 5947.28 282.87 o
129 2 1 -2 27 5124.42 5723.79 244.61 o
129 1 -1 2 27 5124.42 5723.79 244.61 o
130 1 -1 1 28 3823.05 3921.24 183.82 o
131 1 0 1 29 2483.64 2378.74 268.66 o
132 2 -1 1 1 2.16 2.30 1.94 <
133 2 0 2 1 1.61 0.59 2.37 <
134 2 -2 3 1 1.24 2.87 2.12 <
135 2 -4 4 1 0.66 -9.06 8.21 <
136 2 -1 4 1 0.80 2.82 3.60 <
137 2 -3 5 1 0.55 15.33 7.99 <
138 2 0 1 2 3.05 1.80 1.26 <
139 2 -2 2 2 2.07 0.47 2.33 <
140 2 -1 3 2 1.46 5.22 2.11 <
141 2 -3 4 2 0.85 13.70 5.77 <
142 2 0 4 2 0.69 8.30 6.50 <
143 2 -2 5 2 0.56 28.36 9.72 <
144 2 -1 1 4 11.02 2.99 2.91 <
145 2 0 2 4 6.57 3.35 3.29 <
146 2 -2 3 4 4.64 2.77 2.04 <
147 2 -4 4 4 2.21 5.96 6.63 <
148 2 -1 4 4 2.76 7.91 5.48 <
149 2 -3 5 4 1.79 2.37 7.65 <
150 2 0 1 5 1.24 1.16 2.55 <
151 2 -2 2 5 1.02 5.96 2.81 <
152 2 -1 3 5 0.81 8.64 2.78 o
153 2 -3 4 5 0.53 50.31 9.15 o
154 2 0 4 5 0.44 8.68 8.71 <
155 2 -2 5 5 0.38 43.94 18.96 <
156 2 -1 1 7 3.71 4.52 3.52 <
157 2 0 2 7 2.62 6.28 3.65 <
158 2 -2 3 7 2.01 8.79 3.63 <
159 2 -4 4 7 1.06 18.01 9.91 <
160 2 -1 4 7 1.29 25.64 7.37 o
161 2 -3 5 7 0.88 17.15 11.08 <
162 2 0 1 8 7.83 5.11 5.89 <
163 2 -2 2 8 5.12 5.86 2.98 <
164 2 -1 3 8 3.74 4.47 3.46 <
165 2 -3 4 8 2.28 10.02 5.67 <
166 2 0 4 8 1.84 3.39 6.16 <
167 2 -2 5 8 1.50 13.37 15.04 <
168 2 -1 1 10 3.16 12.50 4.41 <
169 2 0 2 10 2.19 1.41 4.16 <
170 2 -2 3 10 1.62 6.31 3.70 <
171 2 -4 4 10 0.82 0.45 6.27 <
172 2 -1 4 10 1.01 20.96 6.54 o
173 2 -3 5 10 0.68 21.41 13.27 <
174 2 0 1 11 3.53 11.51 4.94 <
175 2 -2 2 11 2.63 4.40 3.66 <
176 2 -1 3 11 2.06 8.60 4.69 <
177 2 -3 4 11 1.35 1.16 4.96 <
178 2 0 4 11 1.11 -2.15 6.86 <
179 2 -1 1 13 0.47 12.36 4.85 <
180 2 0 2 13 0.39 10.05 6.44 <
181 2 -2 3 13 0.32 15.43 5.22 <
182 2 -4 4 13 0.20 -1.93 8.89 <
183 2 -1 4 13 0.23 15.51 6.59 <
184 2 0 1 14 3.03 -0.20 3.34 <
185 2 -2 2 14 2.22 1.79 5.24 <
186 2 -1 3 14 1.71 9.53 4.52 <
187 2 -3 4 14 1.10 -4.12 5.34 <
188 2 0 4 14 0.91 4.90 8.46 <
189 2 -1 1 16 2.90 -0.65 5.29 <
190 2 0 2 16 2.19 5.18 7.13 <
191 2 -2 3 16 1.72 7.40 6.20 <
192 2 -1 4 16 1.13 -3.49 7.25 <
193 2 0 1 17 0.35 25.85 10.31 <
194 2 -2 2 17 0.29 18.47 8.65 <
195 2 -1 3 17 0.24 5.10 4.34 <
196 2 -3 4 17 0.18 9.92 13.42 <
197 2 -1 1 19 2.16 20.87 8.56 <
198 2 0 2 19 1.74 13.54 8.53 <
199 2 -2 3 19 1.42 7.03 7.11 <
200 2 -1 4 19 0.97 3.78 11.97 <
201 2 0 1 20 1.63 43.62 12.63 o
202 2 -2 2 20 1.29 43.85 14.83 <
203 2 -1 3 20 1.04 11.61 6.31 <
204 2 -1 1 22 2.53 37.64 11.60 o
205 2 0 2 22 2.02 15.48 9.75 <
206 2 -2 3 22 1.64 6.07 9.17 <
207 2 0 1 23 1.41 103.21 19.81 o
208 2 -2 2 23 1.16 30.01 12.98 <
209 2 -1 3 23 0.96 -13.83 24.63 <
210 2 -1 1 25 0.32 49.82 15.70 o
211 2 0 2 25 0.28 -13.61 27.18 <
212 2 -2 3 25 0.24 7.99 17.26 <
213 2 0 1 26 2.11 24.49 10.19 <
214 2 -2 2 26 1.72 28.47 19.27 <
215 2 -1 1 28 0.54 29.62 14.19 <
216 2 0 1 29 0.35 63.33 29.58 <