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
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
|
_publ_requested_journal 'J. Org. chem.'
_publ_contact_author_name 'Erwann Jeanneau'
_publ_contact_author_address
;Centre de Diffractom\'etrie Henri Longchambon
Universit\'e Claude Bernard Lyon1
43 boulevard du 11 novembre 1918
F-69622 Villeurbanne cedex
France
;
_publ_contact_author_email erwann.jeanneau@univ-lyon1.fr
_publ_contact_author_phone '+33 472 431 859'
_publ_contact_author_fax '+33 472 431 160'
loop_
_publ_author_name
_publ_author_address
'Saadi, Pierre-Lo\"ic'
;Ecole Normale Sup\'erieure de Lyon
Laboratoire de Chimie
46 all\'ee d'Italie
69364 Lyon cedex 07
France
;
'Guyonnet, Mathieu'
;Ecole Normale Sup\'erieure de Lyon
Laboratoire de Chimie
46 all\'ee d'Italie
69364 Lyon cedex 07
France
;
'Jeanneau, Erwann'
;Centre de Diffractom\'etrie Henri Longchambon
Universit\'e Claude Bernard Lyon1
43 boulevard du 11 novembre 1918
F-69622 Villeurbanne cedex
France
;
'Fleurat-Lessard, Paul'
;Ecole Normale Sup\'erieure de Lyon
Laboratoire de Chimie
46 all\'ee d'Italie
69364 Lyon cedex 07
France
;
'Hasserodt, Jens'
;Ecole Normale Sup\'erieure de Lyon
Laboratoire de Chimie
46 all\'ee d'Italie
69364 Lyon cedex 07
France
;
_audit_creation_date 07-04-24
_audit_creation_method CRYSTALS_ver_12.84
_cell_length_a 7.6113(3)
_cell_length_b 9.9494(3)
_cell_length_c 16.4236(5)
_cell_angle_alpha 90
_cell_angle_beta 102.074(2)
_cell_angle_gamma 90
_cell_volume 1216.21(7)
_symmetry_cell_setting 'Monoclinic'
_symmetry_space_group_name_H-M 'P 1 21/n 1 '
_symmetry_space_group_name_Hall '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
'-x+1/2,y+1/2,-z+1/2'
'x+1/2,-y+1/2,z+1/2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687
0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424
0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239
0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615
1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
_cell_formula_units_Z 4
# Given Formula = C9 H9 F9 O3
# Dc = 1.84 Fooo = 672.00 Mu = 2.20 M = 336.15
# Found Formula = C9 H9 F9 O3
# Dc = 1.84 FOOO = 672.00 Mu = 2.20 M = 336.15
_chemical_formula_sum 'C9 H9 F9 O3'
_chemical_formula_moiety 'C9 H9 F9 O3'
_chemical_compound_source ?
_chemical_formula_weight 336.15
_cell_measurement_reflns_used 2857
_cell_measurement_theta_min 0.679
_cell_measurement_theta_max 27.878
_cell_measurement_temperature 150
_exptl_crystal_description 'block'
_exptl_crystal_colour 'colorless'
_exptl_crystal_size_min 0.30
_exptl_crystal_size_mid 0.42
_exptl_crystal_size_max 0.47
_exptl_crystal_density_diffrn 1.836
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000 672
_exptl_absorpt_coefficient_mu 0.220
# Sheldrick geometric approximatio 0.91 0.94
_exptl_absorpt_correction_type none
_exptl_absorpt_correction_T_min .
_exptl_absorpt_correction_T_max .
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device 'Nonius KappaCCD'
_diffrn_measurement_device_type 'Area'
_diffrn_radiation_monochromator 'graphite'
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_method '\f & \w scans'
# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection 'COLLECT (Nonius, 1997-2001).'
_computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution 'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material 'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics 'CAMERON (Watkin et al., 1996)'
_diffrn_standards_interval_time .
_diffrn_standards_interval_count .
_diffrn_standards_number 0
_diffrn_standards_decay_% ?
_diffrn_ambient_temperature 150
_diffrn_reflns_number 5527
_reflns_number_total 2784
_diffrn_reflns_av_R_equivalents 0.029
# Number of reflections with Friedels Law is 2784
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 2899
_diffrn_reflns_theta_min 2.408
_diffrn_reflns_theta_max 27.879
_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full 27.321
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_limit_l_max 21
_reflns_limit_h_min -9
_reflns_limit_h_max 9
_reflns_limit_k_min 0
_reflns_limit_k_max 13
_reflns_limit_l_min 0
_reflns_limit_l_max 21
_oxford_diffrn_Wilson_B_factor 0.00
_oxford_diffrn_Wilson_scale 0.00
_atom_sites_solution_primary direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_diff_density_min -0.42
_refine_diff_density_max 0.54
# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold
# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns 2360
_refine_ls_number_restraints 0
_refine_ls_number_parameters 190
_oxford_refine_ls_R_factor_ref 0.0661
_refine_ls_wR_factor_ref 0.0719
_refine_ls_goodness_of_fit_ref 1.0791
_refine_ls_shift/su_max 0.000405
# The values computed from all data
_oxford_reflns_number_all 2777
_refine_ls_R_factor_all 0.0733
_refine_ls_wR_factor_all 0.0757
# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression I>2.0\s(I)
_reflns_number_gt 2360
_refine_ls_R_factor_gt 0.0661
_refine_ls_wR_factor_gt 0.0719
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration '.'
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_hydrogen_treatment constr # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.27 0.910 0.801
;
# Insert your own references if required - in alphabetical order
_publ_section_references
;
Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.
Nonius (1997-2001). COLLECT. Nonius BV, Delft, The Netherlands.
Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.
Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.
Sheldrick, G.M. (1986). SHELXS86. Program for the solution of
crystal structures. Univ. of G\"ottingen, Federal Republic of Germany.
Watkin D.J. (1994).
Acta Cryst, A50, 411-437.
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;
# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3
# Replace last . with number of unfound hydrogen atomsattached to an atom.
# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint
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_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
C1 C 0.3037(2) 0.38342(16) 0.58884(10) 0.0343 1.0000 Uani . . . . . . .
C2 C 0.33586(19) 0.51312(14) 0.64039(9) 0.0268 1.0000 Uani . . . . . . .
C3 C 0.2733(2) 0.63405(15) 0.58524(9) 0.0300 1.0000 Uani . . . . . . .
C4 C 0.3266(2) 0.76270(15) 0.63454(9) 0.0293 1.0000 Uani . . . . . . .
C5 C 0.2834(3) 0.88470(18) 0.57682(12) 0.0467 1.0000 Uani . . . . . . .
C6 C 0.52239(19) 0.76703(14) 0.66958(10) 0.0296 1.0000 Uani . . . . . . .
C7 C 0.6134(2) 0.64098(17) 0.70791(11) 0.0354 1.0000 Uani . . . . . . .
C8 C 0.6253(2) 0.6427(2) 0.80308(11) 0.0410 1.0000 Uani . . . . . . .
C9 C 0.8032(3) 0.6360(4) 0.69277(17) 0.0777 1.0000 Uani . . . . . . .
F7 F 0.46899(14) 0.64725(12) 0.82539(6) 0.0422 1.0000 Uani . . . . . . .
F9 F 0.7080(2) 0.53265(18) 0.83844(9) 0.0755 1.0000 Uani . . . . . . .
F8 F 0.7189(2) 0.74873(17) 0.83764(9) 0.0715 1.0000 Uani . . . . . . .
O1 O 0.52596(16) 0.51589(12) 0.67401(8) 0.0391 1.0000 Uani . . . . . . .
O2 O 0.23299(15) 0.50281(12) 0.70153(7) 0.0338 1.0000 Uani . . . . . . .
O3 O 0.22310(16) 0.77695(13) 0.69591(7) 0.0376 1.0000 Uani . . . . . . .
F5 F 0.3252(2) 0.99930(11) 0.61885(8) 0.0590 1.0000 Uani . . . . . . .
F4 F 0.1093(2) 0.88886(14) 0.54252(10) 0.0696 1.0000 Uani . . . . . . .
F6 F 0.3728(3) 0.88183(13) 0.51551(9) 0.0698 1.0000 Uani . . . . . . .
F1 F 0.35605(15) 0.27551(9) 0.63586(7) 0.0419 1.0000 Uani . . . . . . .
F2 F 0.13137(16) 0.36809(11) 0.55409(7) 0.0493 1.0000 Uani . . . . . . .
F3 F 0.39520(19) 0.38370(11) 0.52751(7) 0.0518 1.0000 Uani . . . . . . .
H31 H 0.1450 0.6257 0.5678 0.0356 1.0000 Uiso R . . . . . .
H32 H 0.3303 0.6289 0.5385 0.0352 1.0000 Uiso R . . . . . .
H61 H 0.5378 0.8336 0.7078 0.0384 1.0000 Uiso R . . . . . .
H62 H 0.5761 0.7900 0.6235 0.0388 1.0000 Uiso R . . . . . .
H91 H 0.8598 0.5550 0.7159 0.1167 1.0000 Uiso R . . . . . .
H92 H 0.8728 0.7096 0.7193 0.1151 1.0000 Uiso R . . . . . .
H93 H 0.8006 0.6355 0.6330 0.1152 1.0000 Uiso R . . . . . .
H3 H 0.2320 0.7090 0.7234 0.0597 1.0000 Uiso R . . . . . .
H2 H 0.2728 0.4531 0.7375 0.0540 1.0000 Uiso R . . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0432(9) 0.0267(7) 0.0336(7) -0.0032(5) 0.0091(6) -0.0049(6)
C2 0.0286(7) 0.0252(7) 0.0265(6) -0.0009(5) 0.0054(5) -0.0020(5)
C3 0.0336(7) 0.0280(7) 0.0270(6) -0.0003(5) 0.0029(5) 0.0010(5)
C4 0.0341(8) 0.0244(7) 0.0301(7) -0.0004(5) 0.0083(6) 0.0009(5)
C5 0.0735(13) 0.0273(8) 0.0410(9) 0.0046(6) 0.0156(9) 0.0071(8)
C6 0.0291(7) 0.0219(6) 0.0372(7) -0.0007(5) 0.0056(6) -0.0055(5)
C7 0.0259(7) 0.0407(9) 0.0389(8) -0.0003(6) 0.0051(6) -0.0006(6)
C8 0.0329(8) 0.0485(10) 0.0373(8) -0.0019(7) -0.0026(6) 0.0033(7)
C9 0.0252(9) 0.147(3) 0.0622(14) -0.0057(15) 0.0117(9) 0.0004(12)
F7 0.0420(6) 0.0526(7) 0.0315(5) -0.0038(4) 0.0065(4) -0.0012(4)
F9 0.0850(10) 0.0874(11) 0.0485(7) 0.0105(7) 0.0011(7) 0.0472(9)
F8 0.0695(9) 0.0891(11) 0.0488(7) -0.0136(7) -0.0038(6) -0.0416(8)
O1 0.0380(7) 0.0319(6) 0.0456(7) -0.0034(5) 0.0049(5) 0.0028(4)
O2 0.0338(6) 0.0392(6) 0.0301(5) 0.0008(4) 0.0110(4) -0.0055(4)
O3 0.0382(6) 0.0414(7) 0.0353(6) 0.0021(5) 0.0126(5) 0.0080(5)
F5 0.0976(11) 0.0238(5) 0.0612(7) 0.0016(5) 0.0294(7) 0.0021(5)
F4 0.0844(10) 0.0503(7) 0.0626(8) 0.0152(6) -0.0110(7) 0.0232(7)
F6 0.1296(14) 0.0392(7) 0.0526(7) 0.0116(5) 0.0462(8) 0.0035(7)
F1 0.0545(6) 0.0235(5) 0.0490(6) 0.0006(4) 0.0138(5) 0.0005(4)
F2 0.0503(7) 0.0424(6) 0.0484(6) -0.0093(4) -0.0055(5) -0.0128(5)
F3 0.0792(9) 0.0381(6) 0.0469(6) -0.0124(4) 0.0332(6) -0.0094(5)
_refine_ls_extinction_method
'None'
_oxford_refine_ls_scale 1.162(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.535(2) yes
C1 . F1 . 1.3338(19) yes
C1 . F2 . 1.325(2) yes
C1 . F3 . 1.339(2) yes
C2 . C3 . 1.521(2) yes
C2 . O1 . 1.4370(19) yes
C2 . O2 . 1.4003(18) yes
C3 . C4 . 1.523(2) yes
C3 . H31 . 0.962 no
C3 . H32 . 0.959 no
C4 . C5 . 1.533(2) yes
C4 . C6 . 1.482(2) yes
C4 . O3 . 1.4101(19) yes
C5 . F5 . 1.336(2) yes
C5 . F4 . 1.327(3) yes
C5 . F6 . 1.328(2) yes
C6 . C7 . 1.505(2) yes
C6 . H61 . 0.904 no
C6 . H62 . 0.960 no
C7 . C8 . 1.547(3) yes
C7 . C9 . 1.517(3) yes
C7 . O1 . 1.465(2) yes
C8 . F7 . 1.317(2) yes
C8 . F9 . 1.334(2) yes
C8 . F8 . 1.332(2) yes
C9 . H91 . 0.954 no
C9 . H92 . 0.954 no
C9 . H93 . 0.977 no
O2 . H2 . 0.781 no
O3 . H3 . 0.808 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . F1 . 111.32(13) yes
C2 . C1 . F2 . 111.34(14) yes
F1 . C1 . F2 . 107.81(13) yes
C2 . C1 . F3 . 111.40(13) yes
F1 . C1 . F3 . 107.31(14) yes
F2 . C1 . F3 . 107.46(15) yes
C1 . C2 . C3 . 110.04(12) yes
C1 . C2 . O1 . 105.07(12) yes
C3 . C2 . O1 . 112.21(12) yes
C1 . C2 . O2 . 106.58(12) yes
C3 . C2 . O2 . 109.43(12) yes
O1 . C2 . O2 . 113.26(12) yes
C2 . C3 . C4 . 109.45(12) yes
C2 . C3 . H31 . 106.3 no
C4 . C3 . H31 . 111.8 no
C2 . C3 . H32 . 107.3 no
C4 . C3 . H32 . 110.9 no
H31 . C3 . H32 . 110.9 no
C3 . C4 . C5 . 109.75(13) yes
C3 . C4 . C6 . 111.40(12) yes
C5 . C4 . C6 . 106.58(14) yes
C3 . C4 . O3 . 109.76(13) yes
C5 . C4 . O3 . 106.43(13) yes
C6 . C4 . O3 . 112.71(13) yes
C4 . C5 . F5 . 111.05(15) yes
C4 . C5 . F4 . 110.67(17) yes
F5 . C5 . F4 . 107.55(17) yes
C4 . C5 . F6 . 111.97(16) yes
F5 . C5 . F6 . 107.78(17) yes
F4 . C5 . F6 . 107.63(18) yes
C4 . C6 . C7 . 118.40(12) yes
C4 . C6 . H61 . 105.4 no
C7 . C6 . H61 . 109.8 no
C4 . C6 . H62 . 105.1 no
C7 . C6 . H62 . 107.1 no
H61 . C6 . H62 . 111.0 no
C6 . C7 . C8 . 109.74(14) yes
C6 . C7 . C9 . 109.23(18) yes
C8 . C7 . C9 . 108.03(16) yes
C6 . C7 . O1 . 114.59(12) yes
C8 . C7 . O1 . 108.62(14) yes
C9 . C7 . O1 . 106.40(18) yes
C7 . C8 . F7 . 114.61(13) yes
C7 . C8 . F9 . 110.69(16) yes
F7 . C8 . F9 . 106.17(17) yes
C7 . C8 . F8 . 110.65(16) yes
F7 . C8 . F8 . 106.74(16) yes
F9 . C8 . F8 . 107.64(16) yes
C7 . C9 . H91 . 109.2 no
C7 . C9 . H92 . 110.9 no
H91 . C9 . H92 . 107.8 no
C7 . C9 . H93 . 110.2 no
H91 . C9 . H93 . 107.9 no
H92 . C9 . H93 . 110.8 no
C7 . O1 . C2 . 120.21(11) yes
C2 . O2 . H2 . 113.6 no
C4 . O3 . H3 . 108.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O3 . H3 . O2 . 137 0.81 2.08 2.730(3) yes
O2 . H2 . O3 3_546 154 0.78 2.06 2.786(3) yes
|
