1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
|
data_4504659_cif_fillcell
_space_group_IT_number 1
_space_group_name_Hall 'P 1'
_space_group_name_H-M_alt 'P 1'
_cell_angle_alpha 90.00
_cell_angle_beta 111.3910(10)
_cell_angle_gamma 90.00
_cell_length_a 12.2384(8)
_cell_length_b 9.4254(6)
_cell_length_c 13.8727(9)
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_calc_flag
F15 F 0.21582 0.31343 0.13497 0.0296(2) 1 . d
F15_2_555 F 0.78418 0.81343 0.36503 0.0296(2) 1 . d
F15_3_555 F 0.78418 0.68657 0.86503 0.0296(2) 1 . d
F15_4_555 F 0.21582 0.18657 0.63497 0.0296(2) 1 . d
O12 O 0.65203 0.3043 0.13717 0.0225(2) 1 . d
O12_2_555 O 0.34797 0.8043 0.36283 0.0225(2) 1 . d
O12_3_555 O 0.34797 0.6957 0.86283 0.0225(2) 1 . d
O12_4_555 O 0.65203 0.1957 0.63717 0.0225(2) 1 . d
N14 N 0.32835 0.06028 0.13572 0.0203(2) 1 . d
N14_2_555 N 0.67165 0.56028 0.36428 0.0203(2) 1 . d
N14_3_555 N 0.67165 0.93972 0.86428 0.0203(2) 1 . d
N14_4_555 N 0.32835 0.43972 0.63572 0.0203(2) 1 . d
H12 H 0.3659 0.984 0.1313 0.029(5) 1 . d
H12_2_555 H 0.6341 0.484 0.3687 0.029(5) 1 . d
H12_3_555 H 0.6341 0.016 0.8687 0.029(5) 1 . d
H12_4_555 H 0.3659 0.516 0.6313 0.029(5) 1 . d
H13 H 0.2594 0.057 0.1271 0.030(5) 1 . d
H13_2_555 H 0.7406 0.557 0.3729 0.030(5) 1 . d
H13_3_555 H 0.7406 0.943 0.8729 0.030(5) 1 . d
H13_4_555 H 0.2594 0.443 0.6271 0.030(5) 1 . d
N13 N 0.49229 0.18082 0.13639 0.0176(2) 1 . d
N13_2_555 N 0.50771 0.68082 0.36361 0.0176(2) 1 . d
N13_3_555 N 0.50771 0.81918 0.86361 0.0176(2) 1 . d
N13_4_555 N 0.49229 0.31918 0.63639 0.0176(2) 1 . d
N11 N 0.49282 0.43071 0.13304 0.0190(2) 1 . d
N11_2_555 N 0.50718 0.93071 0.36696 0.0190(2) 1 . d
N11_3_555 N 0.50718 0.56929 0.86696 0.0190(2) 1 . d
N11_4_555 N 0.49282 0.0692900000000001 0.63304 0.0190(2) 1 . d
H11 H 0.5333 0.51 0.129 0.029(5) 1 . d
H11_2_555 H 0.4667 0.01 0.371 0.029(5) 1 . d
H11_3_555 H 0.4667 0.49 0.871 0.029(5) 1 . d
H11_4_555 H 0.5333 0.99 0.629 0.029(5) 1 . d
C16 C 0.3817 0.43646 0.13274 0.0203(3) 1 . d
C16_2_555 C 0.6183 0.93646 0.36726 0.0203(3) 1 . d
C16_3_555 C 0.6183 0.56354 0.86726 0.0203(3) 1 . d
C16_4_555 C 0.3817 0.0635399999999999 0.63274 0.0203(3) 1 . d
H14 H 0.3447 0.525 0.13 0.023(4) 1 . d
H14_2_555 H 0.6553 0.0249999999999999 0.37 0.023(4) 1 . d
H14_3_555 H 0.6553 0.475 0.87 0.023(4) 1 . d
H14_4_555 H 0.3447 0.975 0.63 0.023(4) 1 . d
C15 C 0.32606 0.31431 0.13485 0.0194(3) 1 . d
C15_2_555 C 0.67394 0.81431 0.36515 0.0194(3) 1 . d
C15_3_555 C 0.67394 0.68569 0.86515 0.0194(3) 1 . d
C15_4_555 C 0.32606 0.18569 0.63485 0.0194(3) 1 . d
C14 C 0.38248 0.18196 0.13595 0.0169(3) 1 . d
C14_2_555 C 0.61752 0.68196 0.36405 0.0169(3) 1 . d
C14_3_555 C 0.61752 0.81804 0.86405 0.0169(3) 1 . d
C14_4_555 C 0.38248 0.31804 0.63595 0.0169(3) 1 . d
C12 C 0.54917 0.30395 0.13596 0.0177(3) 1 . d
C12_2_555 C 0.45083 0.80395 0.36404 0.0177(3) 1 . d
C12_3_555 C 0.45083 0.69605 0.86404 0.0177(3) 1 . d
C12_4_555 C 0.54917 0.19605 0.63596 0.0177(3) 1 . d
F5 F 0.88767 0.81295 0.11213 0.0282(2) 1 . d
F5_2_555 F 0.11233 0.31295 0.38787 0.0282(2) 1 . d
F5_3_555 F 0.11233 0.18705 0.88787 0.0282(2) 1 . d
F5_4_555 F 0.88767 0.68705 0.61213 0.0282(2) 1 . d
O2 O 0.45443 0.80863 0.1175 0.0225(2) 1 . d
O2_2_555 O 0.54557 0.30863 0.3825 0.0225(2) 1 . d
O2_3_555 O 0.54557 0.19137 0.8825 0.0225(2) 1 . d
O2_4_555 O 0.45443 0.69137 0.6175 0.0225(2) 1 . d
N4 N 0.77775 0.56143 0.12182 0.0215(2) 1 . d
N4_2_555 N 0.22225 0.0614300000000001 0.37818 0.0215(2) 1 . d
N4_3_555 N 0.22225 0.43857 0.87818 0.0215(2) 1 . d
N4_4_555 N 0.77775 0.93857 0.62182 0.0215(2) 1 . d
H2 H 0.7374 0.483 0.1207 0.031(5) 1 . d
H2_2_555 H 0.2626 0.983 0.3793 0.031(5) 1 . d
H2_3_555 H 0.2626 0.517 0.8793 0.031(5) 1 . d
H2_4_555 H 0.7374 0.017 0.6207 0.031(5) 1 . d
H3 H 0.8424 0.557 0.1158 0.035(5) 1 . d
H3_2_555 H 0.1576 0.0569999999999999 0.3842 0.035(5) 1 . d
H3_3_555 H 0.1576 0.443 0.8842 0.035(5) 1 . d
H3_4_555 H 0.8424 0.943 0.6158 0.035(5) 1 . d
N3 N 0.61365 0.68313 0.11909 0.0175(2) 1 . d
N3_2_555 N 0.38635 0.18313 0.38091 0.0175(2) 1 . d
N3_3_555 N 0.38635 0.31687 0.88091 0.0175(2) 1 . d
N3_4_555 N 0.61365 0.81687 0.61909 0.0175(2) 1 . d
N1 N 0.61206 0.93348 0.11608 0.0190(2) 1 . d
N1_2_555 N 0.38794 0.43348 0.38392 0.0190(2) 1 . d
N1_3_555 N 0.38794 0.06652 0.88392 0.0190(2) 1 . d
N1_4_555 N 0.61206 0.56652 0.61608 0.0190(2) 1 . d
H1 H 0.5727 0.012 0.1189 0.027(4) 1 . d
H1_2_555 H 0.4273 0.512 0.3811 0.027(4) 1 . d
H1_3_555 H 0.4273 0.988 0.8811 0.027(4) 1 . d
H1_4_555 H 0.5727 0.488 0.6189 0.027(4) 1 . d
C6 C 0.72281 0.93778 0.11511 0.0201(3) 1 . d
C6_2_555 C 0.27719 0.43778 0.38489 0.0201(3) 1 . d
C6_3_555 C 0.27719 0.0622200000000001 0.88489 0.0201(3) 1 . d
C6_4_555 C 0.72281 0.56222 0.61511 0.0201(3) 1 . d
H4 H 0.7536 0.0269999999999999 0.1163 0.028(4) 1 . d
H4_2_555 H 0.2464 0.527 0.3837 0.028(4) 1 . d
H4_3_555 H 0.2464 0.973 0.8837 0.028(4) 1 . d
H4_4_555 H 0.7536 0.473 0.6163 0.028(4) 1 . d
C5 C 0.77877 0.81561 0.11578 0.0193(3) 1 . d
C5_2_555 C 0.22123 0.31561 0.38422 0.0193(3) 1 . d
C5_3_555 C 0.22123 0.18439 0.88422 0.0193(3) 1 . d
C5_4_555 C 0.77877 0.68439 0.61578 0.0193(3) 1 . d
C4 C 0.72304 0.68335 0.11899 0.0174(3) 1 . d
C4_2_555 C 0.27696 0.18335 0.38101 0.0174(3) 1 . d
C4_3_555 C 0.27696 0.31665 0.88101 0.0174(3) 1 . d
C4_4_555 C 0.72304 0.81665 0.61899 0.0174(3) 1 . d
C2 C 0.5563 0.80699 0.11714 0.0174(3) 1 . d
C2_2_555 C 0.4437 0.30699 0.38286 0.0174(3) 1 . d
C2_3_555 C 0.4437 0.19301 0.88286 0.0174(3) 1 . d
C2_4_555 C 0.5563 0.69301 0.61714 0.0174(3) 1 . d
O61 O 0.92052 0.51888 0.39741 0.0251(2) 1 D d
O61_2_555 O 0.07948 0.01888 0.10259 0.0251(2) 1 D d
O61_3_555 O 0.07948 0.48112 0.60259 0.0251(2) 1 D d
O61_4_555 O 0.92052 0.98112 0.89741 0.0251(2) 1 D d
H62 H 0.9538 0.5761 0.3723 0.052(7) 1 D d
H62_2_555 H 0.0462 0.0760999999999998 0.1277 0.052(7) 1 D d
H62_3_555 H 0.0462 0.4239 0.6277 0.052(7) 1 D d
H62_4_555 H 0.9538 0.9239 0.8723 0.052(7) 1 D d
H61 H 0.918 0.4416 0.368 0.088(10) 1 D d
H61_2_555 H 0.082 0.9416 0.132 0.088(10) 1 D d
H61_3_555 H 0.082 0.5584 0.632 0.088(10) 1 D d
H61_4_555 H 0.918 0.0584 0.868 0.088(10) 1 D d
O51 O 0.99452 0.0126900000000001 0.39689 0.0280(2) 1 D d
O51_2_555 O 0.00548000000000004 0.51269 0.10311 0.0280(2) 1 D d
O51_3_555 O 0.00548000000000004 0.98731 0.60311 0.0280(2) 1 D d
O51_4_555 O 0.99452 0.48731 0.89689 0.0280(2) 1 D d
H52 H 0.9424 0.0710999999999999 0.3668 0.054(7) 1 D d
H52_2_555 H 0.0576 0.5711 0.1332 0.054(7) 1 D d
H52_3_555 H 0.0576 0.9289 0.6332 0.054(7) 1 D d
H52_4_555 H 0.9424 0.4289 0.8668 0.054(7) 1 D d
H51 H 0.974 0.9349 0.37 0.095(11) 1 D d
H51_2_555 H 0.026 0.4349 0.13 0.095(11) 1 D d
H51_3_555 H 0.026 0.0651 0.63 0.095(11) 1 D d
H51_4_555 H 0.974 0.5651 0.87 0.095(11) 1 D d
O41 O 0.84399 0.24513 0.30854 0.0318(3) 1 D d
O41_2_555 O 0.15601 0.74513 0.19146 0.0318(3) 1 D d
O41_3_555 O 0.15601 0.75487 0.69146 0.0318(3) 1 D d
O41_4_555 O 0.84399 0.25487 0.80854 0.0318(3) 1 D d
H42 H 0.782 0.257 0.2569 0.047(6) 1 D d
H42_2_555 H 0.218 0.757 0.2431 0.047(6) 1 D d
H42_3_555 H 0.218 0.743 0.7431 0.047(6) 1 D d
H42_4_555 H 0.782 0.243 0.7569 0.047(6) 1 D d
H41 H 0.8265 0.265 0.3599 0.050 1 D d
H41_2_555 H 0.1735 0.765 0.1401 0.050 1 D d
H41_3_555 H 0.1735 0.735 0.6401 0.050 1 D d
H41_4_555 H 0.8265 0.235 0.8599 0.050 1 D d
O31 O 0.0334399999999999 0.73882 0.33651 0.0302(3) 1 D d
O31_2_555 O 0.96656 0.23882 0.16349 0.0302(3) 1 D d
O31_3_555 O 0.96656 0.26118 0.66349 0.0302(3) 1 D d
O31_4_555 O 0.0334399999999999 0.76118 0.83651 0.0302(3) 1 D d
H32 H 0.022 0.8212 0.3484 0.050 1 D d
H32_2_555 H 0.978 0.3212 0.1516 0.050 1 D d
H32_3_555 H 0.978 0.1788 0.6516 0.050 1 D d
H32_4_555 H 0.022 0.6788 0.8484 0.050 1 D d
H31 H 0.0489999999999999 0.739 0.2825 0.057(7) 1 D d
H31_2_555 H 0.951 0.239 0.2175 0.057(7) 1 D d
H31_3_555 H 0.951 0.261 0.7175 0.057(7) 1 D d
H31_4_555 H 0.0489999999999999 0.761 0.7825 0.057(7) 1 D d
O21 O 0.77849 0.23347 0.47886 0.0386(3) 1 D d
O21_2_555 O 0.22151 0.73347 0.02114 0.0386(3) 1 D d
O21_3_555 O 0.22151 0.76653 0.52114 0.0386(3) 1 D d
O21_4_555 O 0.77849 0.26653 0.97886 0.0386(3) 1 D d
H22 H 0.7105 0.251 0.4768 0.047(6) 1 D d
H22_2_555 H 0.2895 0.751 0.0232 0.047(6) 1 D d
H22_3_555 H 0.2895 0.749 0.5232 0.047(6) 1 D d
H22_4_555 H 0.7105 0.249 0.9768 0.047(6) 1 D d
H21 H 0.8243 0.253 0.5369 0.050 1 D d
H21_2_555 H 0.1757 0.753 0.9631 0.050 1 D d
H21_3_555 H 0.1757 0.747 0.4631 0.050 1 D d
H21_4_555 H 0.8243 0.247 0.0369 0.050 1 D d
|
