# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2004

data_enolate
_audit_creation_date
_audit_creation_method 'Created by WinPacha v3.5'
_chemical_name_systematic
;
;
_chemical_compound_source
_chemical_formula_structural
_chemical_formula_sum 'H128 C60 O22 Ti6 '

_publ_section_title
;
;
loop_
_publ_author_name
;
;

_journal_name_full
_journal_volume
_journal_year
_journal_page_first
_journal_page_last

_cell_length_a    12.48318
_cell_length_b    12.48318
_cell_length_c    12.48318
_cell_angle_alpha    91.56940
_cell_angle_beta    91.56940
_cell_angle_gamma    91.56940

_cell_formula_units_Z   1
_symmetry_space_group_name_H-M 'P 1'

_symmetry_Int_Tables_number   1
_refine_ls_R_factor_all   0.000

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1   ' x,y,z '

loop_
_ccdc_atom_site_atom_id_number
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_calc_flag
1 Ti1 -0.35751 -0.19198 -0.19197 d
2 O1 -0.18100 -0.18100 -0.18100 d
3 O2 -0.35820 -0.08840 -0.08840 d
4 O3 -0.29360 -0.29360 -0.29360 d
5 O4 -0.31940 -0.31950 -0.10310 d
6 C1 -0.33869 -0.33859 0.00724 d
7 O5 -0.49700 -0.21770 -0.21770 d
8 C2 -0.13830 -0.13820 -0.07730 d
9 C3 0.42404 -0.25454 -0.29637 d
10 C4 -0.29592 -0.01769 -0.01769 d
11 C5 -0.18090 -0.06280 -0.01740 d
12 C6 -0.33970 0.09355 -0.03746 d
13 H1 -0.42182 0.10763 -0.02484 c
14 H2 -0.30517 0.16054 0.00611 c
15 H3 -0.33991 0.12629 -0.11492 c
16 H4 -0.13238 -0.01838 0.04244 c
17 H5 0.02314 -0.14184 0.00681 c
18 H6 0.03324 -0.17525 -0.13229 c
19 H7 -0.02053 -0.00760 -0.20824 c
20 C7 -0.45301 -0.31477 0.04000 d
21 H8 0.48819 -0.37745 0.04282 c
22 H9 -0.46510 -0.28150 0.11762 c
23 H10 -0.49982 -0.26338 -0.00728 c
24 H11 0.40558 -0.33687 -0.27198 c
25 C8 0.31824 -0.19804 -0.28013 d
26 C9 0.46361 -0.26988 -0.41055 d
27 H12 0.47188 -0.35375 -0.43770 c
28 H13 0.41238 -0.24153 -0.47642 c
29 H14 -0.45911 -0.23117 -0.42901 c
30 H15 0.32510 -0.11356 -0.30251 c
31 H16 0.25179 -0.23720 -0.32737 c
32 H17 0.28664 -0.19803 -0.19873 c
33 H18 -0.28069 -0.29159 0.05858 c
34 Ti1_2 -0.19197 -0.35751 -0.19198 d
35 O2_2 -0.08840 -0.35820 -0.08840 d
36 O4_2 -0.10310 -0.31940 -0.31950 d
37 C1_2 0.00724 -0.33869 -0.33859 d
38 O5_2 -0.21770 -0.49700 -0.21770 d
39 C3_2 -0.29637 0.42404 -0.25454 d
40 C4_2 -0.01769 -0.29592 -0.01769 d
41 C5_2 -0.01740 -0.18090 -0.06280 d
42 C6_2 -0.03746 -0.33970 0.09355 d
43 H1_2 -0.02484 -0.42182 0.10763 c
44 H2_2 0.00611 -0.30517 0.16054 c
45 H3_2 -0.11492 -0.33991 0.12629 c
46 C7_2 0.04000 -0.45301 -0.31477 d
47 H8_2 0.04282 0.48819 -0.37745 c
48 H9_2 0.11762 -0.46510 -0.28150 c
49 H10_2 -0.00728 -0.49982 -0.26338 c
50 H11_2 -0.27198 0.40558 -0.33687 c
51 C8_2 -0.28013 0.31824 -0.19804 d
52 C9_2 -0.41055 0.46361 -0.26988 d
53 H12_2 -0.43770 0.47188 -0.35375 c
54 H13_2 -0.47642 0.41238 -0.24153 c
55 H14_2 -0.42901 -0.45911 -0.23117 c
56 H15_2 -0.30251 0.32510 -0.11356 c
57 H16_2 -0.32737 0.25179 -0.23720 c
58 H17_2 -0.19873 0.28664 -0.19803 c
59 H18_2 0.05858 -0.28069 -0.29159 c
60 Ti1_3 0.19198 0.35751 0.19197 d
61 O1_3 0.18100 0.18100 0.18100 d
62 O2_3 0.08840 0.35820 0.08840 d
63 O3_3 0.29360 0.29360 0.29360 d
64 O4_3 0.31950 0.31940 0.10310 d
65 C1_3 0.33859 0.33869 -0.00724 d
66 O5_3 0.21770 0.49700 0.21770 d
67 C2_3 0.13820 0.13830 0.07730 d
68 C3_3 0.25454 -0.42404 0.29637 d
69 C4_3 0.01769 0.29592 0.01769 d
70 C5_3 0.06280 0.18090 0.01740 d
71 C6_3 -0.09355 0.33970 0.03746 d
72 H1_3 -0.10763 0.42182 0.02484 c
73 H2_3 -0.16054 0.30517 -0.00611 c
74 H3_3 -0.12629 0.33991 0.11492 c
75 H4_3 0.01838 0.13238 -0.04244 c
76 H5_3 0.14184 -0.02314 -0.00681 c
77 H6_3 0.17525 -0.03324 0.13229 c
78 H7_3 0.00760 0.02053 0.20824 c
79 C7_3 0.31477 0.45301 -0.04000 d
80 H8_3 0.37745 -0.48819 -0.04282 c
81 H9_3 0.28150 0.46510 -0.11762 c
82 H10_3 0.26338 0.49982 0.00728 c
83 H11_3 0.33687 -0.40558 0.27198 c
84 C8_3 0.19804 -0.31824 0.28013 d
85 C9_3 0.26988 -0.46361 0.41055 d
86 H12_3 0.35375 -0.47188 0.43770 c
87 H13_3 0.24153 -0.41238 0.47642 c
88 H14_3 0.23117 0.45911 0.42901 c
89 H15_3 0.11356 -0.32510 0.30251 c
90 H16_3 0.23720 -0.25179 0.32737 c
91 H17_3 0.19803 -0.28664 0.19873 c
92 H18_3 0.29159 0.28069 -0.05858 c
93 Ti1_4 0.35751 0.19198 0.19197 d
94 O2_4 0.35820 0.08840 0.08840 d
95 O5_4 0.49700 0.21770 0.21770 d
96 C3_4 -0.42404 0.25454 0.29637 d
97 C4_4 0.29592 0.01769 0.01769 d
98 C6_4 0.33970 -0.09355 0.03746 d
99 H1_4 0.42182 -0.10763 0.02484 c
100 H2_4 0.30517 -0.16054 -0.00611 c
101 H3_4 0.33991 -0.12629 0.11492 c
102 C7_4 0.45301 0.31477 -0.04000 d
103 H8_4 -0.48819 0.37745 -0.04282 c
104 H9_4 0.46510 0.28150 -0.11762 c
105 H10_4 0.49982 0.26338 0.00728 c
106 H11_4 -0.40558 0.33687 0.27198 c
107 C8_4 -0.31824 0.19804 0.28013 d
108 C9_4 -0.46361 0.26988 0.41055 d
109 H12_4 -0.47188 0.35375 0.43770 c
110 H13_4 -0.41238 0.24153 0.47642 c
111 H14_4 0.45911 0.23117 0.42901 c
112 H15_4 -0.32510 0.11356 0.30251 c
113 H16_4 -0.25179 0.23720 0.32737 c
114 H17_4 -0.28664 0.19803 0.19873 c
115 Ti1_5 -0.19198 -0.19197 -0.35751 d
116 O2_5 -0.08840 -0.08840 -0.35820 d
117 O4_5 -0.31950 -0.10310 -0.31940 d
118 C1_5 -0.33859 0.00724 -0.33869 d
119 O5_5 -0.21770 -0.21770 -0.49700 d
120 C3_5 -0.25454 -0.29637 0.42404 d
121 C4_5 -0.01769 -0.01769 -0.29592 d
122 C6_5 0.09355 -0.03746 -0.33970 d
123 H1_5 0.10763 -0.02484 -0.42182 c
124 H2_5 0.16054 0.00611 -0.30517 c
125 H3_5 0.12629 -0.11492 -0.33991 c
126 C7_5 -0.31477 0.04000 -0.45301 d
127 H8_5 -0.37745 0.04282 0.48819 c
128 H9_5 -0.28150 0.11762 -0.46510 c
129 H10_5 -0.26338 -0.00728 -0.49982 c
130 H11_5 -0.33687 -0.27198 0.40558 c
131 C8_5 -0.19804 -0.28013 0.31824 d
132 C9_5 -0.26988 -0.41055 0.46361 d
133 H12_5 -0.35375 -0.43770 0.47188 c
134 H13_5 -0.24153 -0.47642 0.41238 c
135 H14_5 -0.23117 -0.42901 -0.45911 c
136 H15_5 -0.11356 -0.30251 0.32510 c
137 H16_5 -0.23720 -0.32737 0.25179 c
138 H17_5 -0.19803 -0.19873 0.28664 c
139 H18_5 -0.29159 0.05858 -0.28069 c
140 Ti1_6 0.19197 0.19198 0.35751 d
141 O2_6 0.08840 0.08840 0.35820 d
142 O4_6 0.10310 0.31950 0.31940 d
143 C1_6 -0.00724 0.33859 0.33869 d
144 O5_6 0.21770 0.21770 0.49700 d
145 C3_6 0.29637 0.25454 -0.42404 d
146 C4_6 0.01769 0.01769 0.29592 d
147 C6_6 0.03746 -0.09355 0.33970 d
148 H1_6 0.02484 -0.10763 0.42182 c
149 H2_6 -0.00611 -0.16054 0.30517 c
150 H3_6 0.11492 -0.12629 0.33991 c
151 C7_6 -0.04000 0.31477 0.45301 d
152 H8_6 -0.04282 0.37745 -0.48819 c
153 H9_6 -0.11762 0.28150 0.46510 c
154 H10_6 0.00728 0.26338 0.49982 c
155 H11_6 0.27198 0.33687 -0.40558 c
156 C8_6 0.28013 0.19804 -0.31824 d
157 C9_6 0.41055 0.26988 -0.46361 d
158 H12_6 0.43770 0.35375 -0.47188 c
159 H13_6 0.47642 0.24153 -0.41238 c
160 H14_6 0.42901 0.23117 0.45911 c
161 H15_6 0.30251 0.11356 -0.32510 c
162 H16_6 0.32737 0.23720 -0.25179 c
163 H17_6 0.19873 0.19803 -0.28664 c
164 H18_6 -0.05858 0.29159 0.28069 c
165 C6_7 0.03746 0.33970 -0.09355 d
166 H1_7 0.02484 0.42182 -0.10763 c
167 H2_7 -0.00611 0.30517 -0.16054 c
168 H3_7 0.11492 0.33991 -0.12629 c
169 C7_7 -0.04000 0.45301 0.31477 d
170 H8_7 -0.04282 -0.48819 0.37745 c
171 H9_7 -0.11762 0.46510 0.28150 c
172 H10_7 0.00728 0.49982 0.26338 c
173 O4_8 0.31940 0.10310 0.31950 d
174 C1_8 0.33869 -0.00724 0.33859 d
175 C5_8 0.18090 0.01740 0.06280 d
176 C6_8 0.33970 0.03746 -0.09355 d
177 H1_8 0.42182 0.02484 -0.10763 c
178 H2_8 0.30517 -0.00611 -0.16054 c
179 H3_8 0.33991 0.11492 -0.12629 c
180 C7_8 0.45301 -0.04000 0.31477 d
181 H8_8 -0.48819 -0.04282 0.37745 c
182 H9_8 0.46510 -0.11762 0.28150 c
183 H10_8 0.49982 0.00728 0.26338 c
184 C6_9 -0.09355 0.03746 0.33970 d
185 H1_9 -0.10763 0.02484 0.42182 c
186 H2_9 -0.16054 -0.00611 0.30517 c
187 H3_9 -0.12629 0.11492 0.33991 c
188 C7_9 0.31477 -0.04000 0.45301 d
189 H8_9 0.37745 -0.04282 -0.48819 c
190 H9_9 0.28150 -0.11762 0.46510 c
191 H10_9 0.26338 0.00728 0.49982 c
192 H18_9 0.29159 -0.05858 0.28069 c
193 C6_10 0.09355 -0.33970 -0.03746 d
194 H1_10 0.10763 -0.42182 -0.02484 c
195 H2_10 0.16054 -0.30517 0.00611 c
196 H3_10 0.12629 -0.33991 -0.11492 c
197 C7_10 -0.31477 -0.45301 0.04000 d
198 H8_10 -0.37745 0.48819 0.04282 c
199 H9_10 -0.28150 -0.46510 0.11762 c
200 H10_10 -0.26338 -0.49982 -0.00728 c
201 C6_11 -0.33970 -0.03746 0.09355 d
202 H1_11 -0.42182 -0.02484 0.10763 c
203 H2_11 -0.30517 0.00611 0.16054 c
204 H3_11 -0.33991 -0.11492 0.12629 c
205 C7_11 -0.45301 0.04000 -0.31477 d
206 H8_11 0.48819 0.04282 -0.37745 c
207 H9_11 -0.46510 0.11762 -0.28150 c
208 H10_11 -0.49982 -0.00728 -0.26338 c
209 C6_12 -0.03746 0.09355 -0.33970 d
210 H1_12 -0.02484 0.10763 -0.42182 c
211 H2_12 0.00611 0.16054 -0.30517 c
212 H3_12 -0.11492 0.12629 -0.33991 c
213 C7_12 0.04000 -0.31477 -0.45301 d
214 H8_12 0.04282 -0.37745 0.48819 c
215 H9_12 0.11762 -0.28150 -0.46510 c
216 H10_12 -0.00728 -0.26338 -0.49982 c