# AUDIT ##################################################
data_global
_audit_creation_date    ?
_audit_creation_method      ?
_audit_update_record    ?
# PROCESSING SUMMARY (IUCr Office Use only) ##############
_journal_date_recd_electronic    ?
_journal_date_to_coeditor    ?
_journal_date_from_coeditor    ?
_journal_date_accepted    ?
_journal_date_printers_first    ?
_journal_date_printers_final    ?
_journal_date_proofs_out    ?
_journal_date_proofs_in    ?
_journal_coeditor_name    ?
_journal_coeditor_code    ?
_journal_coeditor_notes    ?
_journal_techeditor_code    ?
_iucr_compatibility_tag    ?
_journal_techeditor_notes    ?
_journal_coden_ASTM    ?
_journal_name_full    ?
_journal_year    ?
_journal_volume    ?
_journal_issue    ?
_journal_page_first    ?
_journal_page_last    ?
_journal_suppl_publ_number    ?
_journal_suppl_publ_pages    ?
# SUBMISSION DETAILS #####################################
_publ_contact_author_name         ?
_publ_contact_author_address
;
;
_publ_contact_letter
;
;
_publ_contact_author_phone     ?
_publ_contact_author_fax      ?
_publ_contact_author_email     ?
_publ_requested_journal       ?
_publ_requested_category      ?
_publ_requested_coeditor_name   ?
#  TITLE  ################################################
_publ_section_title             
; Sir2011 Sir2011 Sir2011 Sir2011 Sir2011 Sir2011 Sir2011 Sir
;
# AUTHOR LIST ############################################
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
?
'To whom correspondence should be addressed'
;
;
?   .
;
;
# TEXT ###################################################
_publ_section_abstract
;
;
_publ_section_comment
;
;
_publ_section_exptl_prep
;
;
_publ_section_exptl_refinement
;
;
_publ_section_acknowledgements
;
;
_publ_section_references
;
;
_publ_section_figure_captions
;
;
_publ_section_table_legends
;
;
# DATA SECTION OF BLOCK ##################################
_chemical_name_systematic
;
;
_chemical_compound_source
;
;
_chemical_formula_iupac                ?
_chemical_formula_analytical                ?
_chemical_formula_moiety             'V2O5, 0.08(C14H6O4), 0.25(H2O)'
_chemical_formula_structural                    ?
_chemical_formula_weight                409.87
 
 
_chemical_melting_point    ?
_computing_data_collection   ?
_computing_cell_refinement   ?
_computing_data_reduction   ?
_computing_structure_solution   
; SIR2011 (Burla et al., 2011)
; 
_computing_structure_refinement 
; SIR2011 (Burla et al., 2011)
; 
_computing_molecular_graphics   
; SIR2011 (Burla et al., 2011)
; 
_computing_publication_material 
; SIR2011 (Burla et al., 2011)
; 
 
_cell_length_a                           11.791
_cell_length_b                            7.691
_cell_length_c                           13.854
_cell_angle_alpha                        91.644
_cell_angle_beta                         90.019
_cell_angle_gamma                        88.724
_cell_volume                           1255.50
_cell_formula_units_Z                      2
_cell_measurement_radiation          'CuK\a'
_cell_measurement_wavelength            0.71073
_cell_measurement_reflns_used                25
_cell_measurement_theta_min                0.00
_cell_measurement_theta_max                0.00
 
_cell_measurement_temperature                293
 
_symmetry_cell_setting               'Triclinic'
_symmetry_space_group_name_H-M       'P -1'
_symmetry_Int_Tables_number                2
loop_
_symmetry_equiv_pos_site_id     
_symmetry_equiv_pos_as_xyz      
    1   'x,y,z'
    2   '-x,-y,-z'
 
 
_exptl_crystal_description    ?
_exptl_crystal_colour     ?
_exptl_crystal_size_max     ?
_exptl_crystal_size_mid     ?
_exptl_crystal_size_min     ?
_exptl_crystal_density_meas    ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn             1.084
_exptl_crystal_F_000                        391.0
_exptl_absorpt_coefficient_mu             ?
 
 
_exptl_absorpt_correction_type            'psi-scan'
_exptl_absorpt_process_details                 ?
_exptl_absorpt_correction_T_min          0.0000
_exptl_absorpt_correction_T_max          0.0000
 
 
_diffrn_ambient_temperature               293
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type               'CuK\a'
 
 
_diffrn_radiation_source                ?
_diffrn_radiation_monochromator                ?
_diffrn_radiation_detector                ?
_diffrn_measurement_device                ?
_diffrn_measurement_method                ?
 
_diffrn_standards_number                   ?
_diffrn_standards_interval_count           ?
_diffrn_standards_interval_time            ?
_diffrn_standards_decay_%                  ?
loop_
_diffrn_standard_refln_index_h  
_diffrn_standard_refln_index_k  
_diffrn_standard_refln_index_l  
      ?   ?   ? 
_diffrn_reflns_number                       ? 
_diffrn_reflns_av_R_equivalents             ? 
_diffrn_reflns_av_unetI/netI                ? 
 
 
_diffrn_reflns_reduction_process      ?
_diffrn_reflns_theta_min                   1.47
_diffrn_reflns_theta_max                  16.59
_diffrn_reflns_theta_full                 16.59
_diffrn_measured_fraction_theta_max      ?
_diffrn_measured_fraction_theta_full     ?
_diffrn_reflns_limit_h_max                    9
_diffrn_reflns_limit_h_min                    0
_diffrn_reflns_limit_k_max                    6
_diffrn_reflns_limit_k_min                   -6
_diffrn_reflns_limit_l_max                   11
_diffrn_reflns_limit_l_min                  -11
loop_
_atom_type_symbol               
_atom_type_number_in_cell       
_atom_type_description          
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source          
 'H   '    1 'Hydrogen    '  0.0000  0.0000 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
 'C   '    2 'Carbon      '  0.0033  0.0016 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
 'O   '   11 'Oxygen      '  0.0106  0.0060 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
 'V   '    4 'Vanadium    '  0.3005  0.5294 ' Int. Tab. C, 4.2.6.8, 6.1.1.4'
 
 
_atom_sites_solution_primary   ?
_atom_sites_solution_secondary                ?
_atom_sites_solution_hydrogens                ?
_reflns_number_total                       1358
_reflns_number_gt                           652
_reflns_threshold_expression         ' F >2.0 σ(F) '
_reflns_limit_h_max                           9
_reflns_limit_h_min                           0
_reflns_limit_k_max                           6
_reflns_limit_k_min                          -6
_reflns_limit_l_max                          11
_reflns_limit_l_min                         -11
_reflns_d_resolution_high                 1.245
_reflns_d_resolution_low                 13.848
_refine_ls_structure_factor_coef     F
 
 
_refine_ls_extinction_method   'none'
_refine_ls_extinction_expression                ?
_refine_ls_extinction_coef                ?
_refine_ls_abs_structure_Flack                ?
_refine_ls_abs_structure_Rogers                ?
_refine_ls_abs_structure_details
;
;
_refine_ls_matrix_type               'Full'
_refine_ls_hydrogen_treatment        'constr'
_refine_ls_weighting_scheme          'calc'
_refine_ls_weighting_details    
;     w=1.0
;
_refine_ls_number_reflns                    652
_refine_ls_number_parameters                  1
_refine_ls_number_restraints                  0
_refine_ls_number_constraints                 0
_refine_ls_R_factor_all                   0.0358
_refine_ls_R_factor_gt                    0.0358
_refine_ls_wR_factor_all                  0.0360
_refine_ls_wR_factor_gt                   0.0360
_refine_ls_goodness_of_fit_all            1.000
_refine_ls_goodness_of_fit_gt             1.000
_refine_ls_shift/su_max                   0.000
_refine_ls_shift/su_mean                  0.000
_refine_diff_density_max              ?
_refine_diff_density_min              ?
_refine_diff_density_rms              ?
 
loop_
_atom_site_label  
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
_atom_site_symmetry_multiplicity

V1    0.7014     0.7187     0.1412    0.50       0.013 uani v  1
V2    0.6876     0.3407     0.1418    0.50       0.013 uani v  1
V3    0.9159     0.0412     0.1381    0.50       0.013 uani v  1
V4    0.4749     0.0340     0.1628    0.50       0.013 uani v  1
V5    0.2012     0.7859     0.1407    0.50       0.013 uani v  1
V6    0.1879     0.1623     0.1403    0.50       0.013 uani v  1
V7    0.4161     0.4632     0.1403    0.50       0.013 uani v  1
V8    0.9746     0.4701     0.1612    0.50       0.013 uani v  1
O1    0.8140     0.5220     0.1240    0.50       0.013 uani o  1
O2    0.5810     0.5400     0.1100    0.50       0.013 uani o  1
O3    0.7900     0.1940     0.0800    0.50       0.013 uani o  1
O4    0.5260     0.2400     0.1240    0.50       0.013 uani o  1
O5    0.8310     0.8680     0.0870    0.50       0.013 uani o  1
O6    0.5710     0.8940     0.0970    0.50       0.013 uani o  1
O7    0.3110     0.9860     0.1240    0.50       0.013 uani o  1
O8    0.0820     0.9650     0.1040    0.50       0.013 uani o  1
O9    0.2890     0.3100     0.0780    0.50       0.013 uani o  1
O10   0.0260     0.2630     0.1200    0.50       0.013 uani o  1
O11   0.3320     0.6350     0.0890    0.50       0.013 uani o  1
O12   0.0710     0.6090     0.0990    0.50       0.013 uani o  1
O13   0.7060     0.7380     0.2890    0.50       0.013 uani o  1
O14   0.7000     0.3200     0.2830    0.50       0.013 uani o  1
O15   0.9040     0.0420     0.2860    0.50       0.013 uani o  1
O16   0.4880     0.0210     0.3120    0.50       0.013 uani o  1
O17   0.2050     0.7680     0.2900    0.50       0.013 uani o  1
O18   0.2020     0.1890     0.2850    0.50       0.013 uani o  1
O19   0.4040     0.4650     0.2860    0.50       0.013 uani o  1
O20   0.9890     0.4880     0.3090    0.50       0.013 uani o  1
C5    0.2245     0.7481     0.5702    0.16       0.013 uani c  0
C6    0.2732     0.5828     0.5733    0.16       0.013 uani c  0
C10   0.1068     0.7688     0.5688    0.16       0.013 uani c  0
C9    0.0380     0.6241     0.5706    0.16       0.013 uani c  0
C8    0.0868     0.4588     0.5737    0.16       0.013 uani c  0
C7    0.2044     0.4381     0.5751    0.16       0.013 uani c  0
C14   0.0179     0.3141     0.5755    0.16       0.013 uani c  0
C13  -0.0997     0.3348     0.5741    0.16       0.013 uani c  0
C12  -0.1485     0.5002     0.5710    0.16       0.013 uani c  0
C11  -0.0796     0.6448     0.5692    0.16       0.013 uani c  0
C4    0.2933     0.8928     0.5684    0.16       0.013 uani c  0
C3    0.4109     0.8721     0.5698    0.16       0.013 uani c  0
C2    0.4597     0.7068     0.5729    0.16       0.013 uani c  0
C1    0.3909     0.5621     0.5747    0.16       0.013 uani c  0
O24   0.0621     0.9204     0.5660    0.16       0.013 uani o  0
O22   0.2491     0.2865     0.5779    0.16       0.013 uani o  0
O23   0.0627     0.1625     0.5783    0.16       0.013 uani o  0
H13  -0.1469     0.2356     0.5753    0.16       0.016 uiso h  0
H12  -0.2291     0.5143     0.5700    0.16       0.016 uiso h  0
H11  -0.1131     0.7582     0.5671    0.16       0.016 uiso h  0
H4    0.2599     1.0062     0.5663    0.16       0.016 uiso h  0
H3    0.4581     0.9713     0.5686    0.16       0.016 uiso h  0
H2    0.5404     0.6926     0.5738    0.16       0.016 uiso h  0
O21   0.4356     0.4105     0.5775    0.16       0.013 uani o  0
O25   0.3110     0.3110     0.3711    0.50       0.013 uani o  1

# GEOMETRY ###############################################
  
  
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

V1  O1             2.00  .  .  yes 
V1  O2             2.04  .  .  yes 
V1  O5             2.08  .  .  yes 
V1  O6             2.12  .  .  yes 
V1  O13            2.05  .  .  yes 
V2  O1             2.08  .  .  yes 
V2  O2             2.02  .  .  yes 
V2  O3             1.83  .  .  yes 
V2  O4             2.08  .  .  yes 
V2  O14            1.97  .  .  yes 
V3  O3             2.05  .  .  yes 
V3  O15            2.05  .  .  yes 
V4  O4             1.80  .  .  yes 
V4  O16            2.08  .  .  yes 
V5  O7             2.05  .  .  yes 
V5  O8             2.02  .  .  yes 
V5  O11            2.03  .  .  yes 
V5  O12            2.14  .  .  yes 
V5  O17            2.08  .  .  yes 
V6  O9             1.89  .  .  yes 
V6  O10            2.07  .  .  yes 
V6  O18            2.02  .  .  yes 
V7  O2             2.09  .  .  yes 
V7  O4             2.13  .  .  yes 
V7  O9             2.10  .  .  yes 
V7  O11            1.80  .  .  yes 
V7  O19            2.02  .  .  yes 
V8  O1             2.00  .  .  yes 
V8  O20            2.06  .  .  yes 
C5  C6             1.39  .  .  yes 
C5  C10            1.39  .  .  yes 
C5  C4             1.39  .  .  yes 
C6  C7             1.39  .  .  yes 
C6  C1             1.39  .  .  yes 
C10 C9             1.39  .  .  yes 
C10 O24            1.27  .  .  yes 
C9  C8             1.39  .  .  yes 
C9  C11            1.39  .  .  yes 
C8  C7             1.39  .  .  yes 
C8  C14            1.39  .  .  yes 
C7  O22            1.27  .  .  yes 
C14 C13            1.39  .  .  yes 
C14 O23            1.27  .  .  yes 
C13 C12            1.39  .  .  yes 
C13 H13            0.95  .  .  yes 
C12 C11            1.39  .  .  yes 
C12 H12            0.95  .  .  yes 
C11 H11            0.95  .  .  yes 
C4  C3             1.39  .  .  yes 
C4  H4             0.95  .  .  yes 
C3  C2             1.39  .  .  yes 
C3  H3             0.95  .  .  yes 
C2  C1             1.39  .  .  yes 
C2  H2             0.96  .  .  yes 
C1  O21            1.27  .  .  yes 
  
  
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag

O1   V1   O2              86.10  .  .  .  yes                                   
O1   V1   O5              84.10  .  .  .  yes                                   
O1   V1   O6             155.37  .  .  .  yes                                   
O1   V1   O13             97.70  .  .  .  yes                                   
O2   V1   O5             146.08  .  .  .  yes                                   
O2   V1   O6              82.15  .  .  .  yes                                   
O2   V1   O13            105.13  .  .  .  yes                                   
O5   V1   O6              93.70  .  .  .  yes                                   
O5   V1   O13            108.32  .  .  .  yes                                   
O6   V1   O13            106.22  .  .  .  yes                                   
O1   V2   O2              84.36  .  .  .  yes                                   
O1   V2   O3              83.01  .  .  .  yes                                   
O1   V2   O4             155.12  .  .  .  yes                                   
O1   V2   O14             97.94  .  .  .  yes                                   
O2   V2   O3             138.66  .  .  .  yes                                   
O2   V2   O4              72.39  .  .  .  yes                                   
O2   V2   O14            110.08  .  .  .  yes                                   
O3   V2   O4             108.59  .  .  .  yes                                   
O3   V2   O14            110.57  .  .  .  yes                                   
O4   V2   O14             98.25  .  .  .  yes                                   
O3   V3   O15            110.94  .  .  .  yes                                   
O4   V4   O16            109.78  .  .  .  yes                                   
O7   V5   O8              83.89  .  .  .  yes                                   
O7   V5   O11             84.21  .  .  .  yes                                   
O7   V5   O12            156.28  .  .  .  yes                                   
O7   V5   O17             99.84  .  .  .  yes                                   
O8   V5   O11            143.80  .  .  .  yes                                   
O8   V5   O12             82.37  .  .  .  yes                                   
O8   V5   O17            109.21  .  .  .  yes                                   
O11  V5   O12             95.67  .  .  .  yes                                   
O11  V5   O17            106.46  .  .  .  yes                                   
O12  V5   O17            102.90  .  .  .  yes                                   
O9   V6   O10            107.16  .  .  .  yes                                   
O9   V6   O18            110.74  .  .  .  yes                                   
O10  V6   O18            100.64  .  .  .  yes                                   
O2   V7   O4              70.00  .  .  .  yes                                   
O2   V7   O9             139.16  .  .  .  yes                                   
O2   V7   O11            101.93  .  .  .  yes                                   
O2   V7   O19            105.82  .  .  .  yes                                   
O4   V7   O9              86.81  .  .  .  yes                                   
O4   V7   O11            150.64  .  .  .  yes                                   
O4   V7   O19             97.45  .  .  .  yes                                   
O9   V7   O11             81.88  .  .  .  yes                                   
O9   V7   O19            110.30  .  .  .  yes                                   
O11  V7   O19            111.88  .  .  .  yes                                   
O1   V8   O20            109.14  .  .  .  yes                                   
V1   O1   V2              91.13  .  .  .  yes                                   
V1   O1   V8             137.39  .  .  .  yes                                   
V2   O1   V8             121.29  .  .  .  yes                                   
V1   O2   V2              91.96  .  .  .  yes                                   
V1   O2   V7             144.80  .  .  .  yes                                   
V2   O2   V7             107.62  .  .  .  yes                                   
V2   O3   V3             128.90  .  .  .  yes                                   
V2   O4   V4             128.12  .  .  .  yes                                   
V2   O4   V7             103.65  .  .  .  yes                                   
V4   O4   V7             118.06  .  .  .  yes                                   
V6   O9   V7             128.17  .  .  .  yes                                   
V5   O11  V7             132.87  .  .  .  yes                                   
C6   C5   C10            119.81  .  .  .  yes                                   
C6   C5   C4             119.89  .  .  .  yes                                   
C10  C5   C4             120.29  .  .  .  yes                                   
C5   C6   C7             119.89  .  .  .  yes                                   
C5   C6   C1             119.81  .  .  .  yes                                   
C7   C6   C1             120.29  .  .  .  yes                                   
C5   C10  C9             120.29  .  .  .  yes                                   
C5   C10  O24            119.83  .  .  .  yes                                   
C9   C10  O24            119.87  .  .  .  yes                                   
C10  C9   C8             119.85  .  .  .  yes                                   
C10  C9   C11            120.29  .  .  .  yes                                   
C8   C9   C11            119.86  .  .  .  yes                                   
C9   C8   C7             119.86  .  .  .  yes                                   
C9   C8   C14            119.81  .  .  .  yes                                   
C7   C8   C14            120.33  .  .  .  yes                                   
C6   C7   C8             120.29  .  .  .  yes                                   
C6   C7   O22            119.87  .  .  .  yes                                   
C8   C7   O22            119.84  .  .  .  yes                                   
C8   C14  C13            120.33  .  .  .  yes                                   
C8   C14  O23            119.79  .  .  .  yes                                   
C13  C14  O23            119.89  .  .  .  yes                                   
C14  C13  C12            119.85  .  .  .  yes                                   
C14  C13  H13            120.31  .  .  .  yes                                   
C12  C13  H13            119.84  .  .  .  yes                                   
C13  C12  C11            119.80  .  .  .  yes                                   
C13  C12  H12            119.81  .  .  .  yes                                   
C11  C12  H12            120.38  .  .  .  yes                                   
C9   C11  C12            120.35  .  .  .  yes                                   
C9   C11  H11            119.88  .  .  .  yes                                   
C12  C11  H11            119.78  .  .  .  yes                                   
C5   C4   C3             120.29  .  .  .  yes                                   
C5   C4   H4             119.90  .  .  .  yes                                   
C3   C4   H4             119.81  .  .  .  yes                                   
C4   C3   C2             119.86  .  .  .  yes                                   
C4   C3   H3             120.31  .  .  .  yes                                   
C2   C3   H3             119.83  .  .  .  yes                                   
C3   C2   C1             119.85  .  .  .  yes                                   
C3   C2   H2             119.86  .  .  .  yes                                   
C1   C2   H2             120.29  .  .  .  yes                                   
C6   C1   C2             120.29  .  .  .  yes                                   
C6   C1   O21            119.83  .  .  .  yes                                   
C2   C1   O21            119.87  .  .  .  yes                                   
  
  
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag

O2   V1   O1   V2                -18.88  .  .  .  .  yes                        
O2   V1   O1   V8               -160.95  .  .  .  .  yes                        
O5   V1   O1   V2               -166.36  .  .  .  .  yes                        
O5   V1   O1   V8                 51.57  .  .  .  .  yes                        
O6   V1   O1   V2                -80.37  .  .  .  .  yes                        
O6   V1   O1   V8                137.56  .  .  .  .  yes                        
O13  V1   O1   V2                 85.88  .  .  .  .  yes                        
O13  V1   O1   V8                -56.19  .  .  .  .  yes                        
O1   V1   O2   V2                 19.51  .  .  .  .  yes                        
O1   V1   O2   V7                144.54  .  .  .  .  yes                        
O5   V1   O2   V2                 92.89  .  .  .  .  yes                        
O5   V1   O2   V7               -142.08  .  .  .  .  yes                        
O6   V1   O2   V2                177.81  .  .  .  .  yes                        
O6   V1   O2   V7                -57.16  .  .  .  .  yes                        
O13  V1   O2   V2                -77.42  .  .  .  .  yes                        
O13  V1   O2   V7                 47.61  .  .  .  .  yes                        
O2   V2   O1   V1                 19.09  .  .  .  .  yes                        
O2   V2   O1   V8                169.95  .  .  .  .  yes                        
O3   V2   O1   V1                159.65  .  .  .  .  yes                        
O3   V2   O1   V8                -49.49  .  .  .  .  yes                        
O4   V2   O1   V1                 39.72  .  .  .  .  yes                        
O4   V2   O1   V8               -169.42  .  .  .  .  yes                        
O14  V2   O1   V1                -90.46  .  .  .  .  yes                        
O14  V2   O1   V8                 60.40  .  .  .  .  yes                        
O1   V2   O2   V1                -18.75  .  .  .  .  yes                        
O1   V2   O2   V7               -169.06  .  .  .  .  yes                        
O3   V2   O2   V1                -91.44  .  .  .  .  yes                        
O3   V2   O2   V7                118.24  .  .  .  .  yes                        
O4   V2   O2   V1                170.20  .  .  .  .  yes                        
O4   V2   O2   V7                 19.88  .  .  .  .  yes                        
O14  V2   O2   V1                 77.67  .  .  .  .  yes                        
O14  V2   O2   V7                -72.65  .  .  .  .  yes                        
O1   V2   O3   V3                 89.75  .  .  .  .  yes                        
O2   V2   O3   V3                162.93  .  .  .  .  yes                        
O4   V2   O3   V3               -112.88  .  .  .  .  yes                        
O14  V2   O3   V3                 -6.15  .  .  .  .  yes                        
O1   V2   O4   V4                175.65  .  .  .  .  yes                        
O1   V2   O4   V7                -40.66  .  .  .  .  yes                        
O2   V2   O4   V4               -162.77  .  .  .  .  yes                        
O2   V2   O4   V7                -19.07  .  .  .  .  yes                        
O3   V2   O4   V4                 60.82  .  .  .  .  yes                        
O3   V2   O4   V7               -155.49  .  .  .  .  yes                        
O14  V2   O4   V4                -54.22  .  .  .  .  yes                        
O14  V2   O4   V7                 89.47  .  .  .  .  yes                        
O15  V3   O3   V2                  7.99  .  .  .  .  yes                        
O16  V4   O4   V2                 60.42  .  .  .  .  yes                        
O16  V4   O4   V7                -78.89  .  .  .  .  yes                        
O7   V5   O11  V7                116.80  .  .  .  .  yes                        
O8   V5   O11  V7               -171.85  .  .  .  .  yes                        
O12  V5   O11  V7                -87.04  .  .  .  .  yes                        
O17  V5   O11  V7                 18.23  .  .  .  .  yes                        
O10  V6   O9   V7                116.13  .  .  .  .  yes                        
O18  V6   O9   V7                  7.25  .  .  .  .  yes                        
O4   V7   O2   V1               -140.52  .  .  .  .  yes                        
O4   V7   O2   V2                -19.69  .  .  .  .  yes                        
O9   V7   O2   V1                160.25  .  .  .  .  yes                        
O9   V7   O2   V2                -78.91  .  .  .  .  yes                        
O11  V7   O2   V1                 68.90  .  .  .  .  yes                        
O11  V7   O2   V2               -170.27  .  .  .  .  yes                        
O19  V7   O2   V1                -48.21  .  .  .  .  yes                        
O19  V7   O2   V2                 72.62  .  .  .  .  yes                        
O2   V7   O4   V2                 18.66  .  .  .  .  yes                        
O2   V7   O4   V4                166.80  .  .  .  .  yes                        
O9   V7   O4   V2                164.42  .  .  .  .  yes                        
O9   V7   O4   V4                -47.44  .  .  .  .  yes                        
O11  V7   O4   V2                 97.23  .  .  .  .  yes                        
O11  V7   O4   V4               -114.63  .  .  .  .  yes                        
O19  V7   O4   V2                -85.52  .  .  .  .  yes                        
O19  V7   O4   V4                 62.62  .  .  .  .  yes                        
O2   V7   O9   V6                141.80  .  .  .  .  yes                        
O4   V7   O9   V6                 87.84  .  .  .  .  yes                        
O11  V7   O9   V6               -119.33  .  .  .  .  yes                        
O19  V7   O9   V6                 -8.93  .  .  .  .  yes                        
O2   V7   O11  V5               -130.80  .  .  .  .  yes                        
O4   V7   O11  V5                158.92  .  .  .  .  yes                        
O9   V7   O11  V5                 90.53  .  .  .  .  yes                        
O19  V7   O11  V5                -18.15  .  .  .  .  yes                        
O20  V8   O1   V1                 58.44  .  .  .  .  yes                        
O20  V8   O1   V2                -75.57  .  .  .  .  yes                        
C10  C5   C6   C7                 -0.06  .  .  .  .  yes                        
C10  C5   C6   C1               -179.98  .  .  .  .  yes                        
C4   C5   C6   C7                180.00  .  .  .  .  yes                        
C4   C5   C6   C1                  0.07  .  .  .  .  yes                        
C6   C5   C10  C9                  0.06  .  .  .  .  yes                        
C6   C5   C10  O24               179.97  .  .  .  .  yes                        
C4   C5   C10  C9               -180.00  .  .  .  .  yes                        
C4   C5   C10  O24                -0.09  .  .  .  .  yes                        
C6   C5   C4   C3                 -0.07  .  .  .  .  yes                        
C10  C5   C4   C3                180.00  .  .  .  .  yes                        
C5   C6   C7   C8                  0.06  .  .  .  .  yes                        
C5   C6   C7   O22               179.97  .  .  .  .  yes                        
C1   C6   C7   C8               -180.00  .  .  .  .  yes                        
C1   C6   C7   O22                -0.10  .  .  .  .  yes                        
C5   C6   C1   C2                 -0.06  .  .  .  .  yes                        
C5   C6   C1   O21              -179.97  .  .  .  .  yes                        
C7   C6   C1   C2                180.00  .  .  .  .  yes                        
C7   C6   C1   O21                 0.09  .  .  .  .  yes                        
C5   C10  C9   C8                 -0.06  .  .  .  .  yes                        
C5   C10  C9   C11              -180.00  .  .  .  .  yes                        
O24  C10  C9   C8               -179.96  .  .  .  .  yes                        
O24  C10  C9   C11                 0.09  .  .  .  .  yes                        
C10  C9   C8   C7                  0.06  .  .  .  .  yes                        
C10  C9   C8   C14               179.98  .  .  .  .  yes                        
C11  C9   C8   C7                180.00  .  .  .  .  yes                        
C11  C9   C8   C14                -0.06  .  .  .  .  yes                        
C10  C9   C11  C12              -180.00  .  .  .  .  yes                        
C8   C9   C11  C12                 0.07  .  .  .  .  yes                        
C9   C8   C7   C6                 -0.06  .  .  .  .  yes                        
C9   C8   C7   O22              -179.97  .  .  .  .  yes                        
C14  C8   C7   C6               -179.98  .  .  .  .  yes                        
C14  C8   C7   O22                 0.10  .  .  .  .  yes                        
C9   C8   C14  C13                 0.07  .  .  .  .  yes                        
C9   C8   C14  O23               179.97  .  .  .  .  yes                        
C7   C8   C14  C13               179.98  .  .  .  .  yes                        
C7   C8   C14  O23                -0.10  .  .  .  .  yes                        
C8   C14  C13  C12                -0.07  .  .  .  .  yes                        
O23  C14  C13  C12              -179.97  .  .  .  .  yes                        
C14  C13  C12  C11                 0.06  .  .  .  .  yes                        
C13  C12  C11  C9                 -0.07  .  .  .  .  yes                        
C5   C4   C3   C2                  0.07  .  .  .  .  yes                        
C4   C3   C2   C1                 -0.07  .  .  .  .  yes                        
C3   C2   C1   C6                  0.06  .  .  .  .  yes                        
C3   C2   C1   O21               179.97  .  .  .  .  yes                        
  
  
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag

O1   O10        3.16  .  1_655   yes
O1   O12        3.14  .  1_655   yes
O2   O9         3.27  .  2_665   yes
O2   O11        3.19  .  2_665   yes
O3   O5         2.55  .  1_545   yes
O3   O8         3.16  .  2_665   yes
O3   O10        2.89  .  1_655   yes
O3   O11        3.06  .  2_665   yes
O4   O6         2.72  .  1_545   yes
O4   O7         3.23  .  1_545   yes
O5   O8         3.08  .  1_655   yes
O5   O8         3.16  .  2_675   yes
O5   O9         3.00  .  2_665   yes
O5   O15        3.16  .  1_565   yes
O6   O7         3.15  .  .  yes
O6   O9         3.28  .  2_665   yes
O6   O16        3.25  .  1_565   yes
O7   O9         2.60  .  1_565   yes
O7   O18        2.96  .  1_565   yes
O8   O10        2.38  .  1_565   yes
O10  O12        2.75  .  .  yes
O10  O15        3.25  .  1_455   yes
O10  O20        3.12  .  1_455   yes
O12  O20        3.23  .  1_455   yes
O13  C6         3.17  .  2_666   yes
O13  C8         3.45  .  2_666   yes
O13  C7         2.56  .  2_666   yes
O13  C4         3.41  .  2_676   yes
O13  C1         3.25  .  2_666   yes
O13  O22        1.93  .  2_666   yes
O13  O21        2.78  .  2_666   yes
O14  C5         2.29  .  2_666   yes
O14  C6         2.13  .  2_666   yes
O14  C10        3.14  .  2_666   yes
O14  C7         2.91  .  2_666   yes
O14  C4         2.67  .  2_666   yes
O14  C3         2.88  .  2_666   yes
O14  C2         2.76  .  2_666   yes
O14  C1         2.39  .  2_666   yes
O14  O21        3.20  .  2_666   yes
O15  C5         2.93  .  2_666   yes
O15  C10        2.45  .  2_666   yes
O15  C9         3.29  .  2_666   yes
O15  C14        3.50  .  2_656   yes
O15  C4         3.10  .  2_666   yes
O15  O24        2.10  .  2_666   yes
O15  O23        2.51  .  2_656   yes
O16  C4         3.14  .  2_666   yes
O16  C3         2.18  .  2_666   yes
O16  C2         2.68  .  2_666   yes
O16  O25        3.11  .  .  yes
O17  O18        3.24  .  1_565   yes
O17  C14        3.30  .  2_566   yes
O17  C13        2.42  .  2_566   yes
O17  C12        2.95  .  2_566   yes
O18  C12        3.12  .  2_566   yes
O18  C11        2.75  .  2_566   yes
O18  O25        1.99  .  .  yes
O19  C2         2.86  .  2_666   yes
O19  C1         3.10  .  2_666   yes
O19  O21        2.84  .  2_666   yes
O19  O25        2.03  .  .  yes
O20  C10        2.89  .  2_666   yes
O20  C9         1.93  .  2_666   yes
O20  C8         1.89  .  2_666   yes
O20  C7         2.83  .  2_666   yes
O20  C14        2.18  .  2_666   yes
O20  C13        2.48  .  2_666   yes
O20  C12        2.51  .  2_666   yes
O20  C11        2.25  .  2_666   yes
O20  O23        3.12  .  2_666   yes
C5   C14        3.53  .  2_566   yes
C5   C13        2.56  .  2_566   yes
C5   C12        2.85  .  2_566   yes
C6   C13        2.96  .  2_566   yes
C6   C12        2.56  .  2_566   yes
C6   C11        3.49  .  2_566   yes
C6   O25        3.47  .  .  yes
C10  C8         3.49  .  2_566   yes
C10  C14        2.56  .  2_566   yes
C10  C13        2.12  .  2_566   yes
C10  C12        2.83  .  2_566   yes
C10  C11        3.68  .  2_566   yes
C10  O23        3.06  .  1_565   yes
C10  O23        2.90  .  2_566   yes
C9   C8         2.56  .  2_566   yes
C9   C7         3.53  .  2_566   yes
C9   C14        2.19  .  2_566   yes
C9   C13        2.17  .  2_566   yes
C9   C12        2.51  .  2_566   yes
C9   C11        2.83  .  2_566   yes
C9   O23        2.91  .  2_566   yes
C8   C14        2.99  .  2_566   yes
C8   C13        2.63  .  2_566   yes
C8   C12        2.17  .  2_566   yes
C8   C11        2.12  .  2_566   yes
C7   C13        2.99  .  2_566   yes
C7   C12        2.19  .  2_566   yes
C7   C11        2.56  .  2_566   yes
C7   O25        3.21  .  .  yes
C14  C13        3.60  .  2_566   yes
C14  C12        2.97  .  2_566   yes
C14  C11        2.17  .  2_566   yes
C14  O24        3.06  .  1_545   yes
C14  O24        2.80  .  2_566   yes
C13  C11        2.91  .  2_566   yes
C13  C4         3.49  .  2_566   yes
C13  O24        2.75  .  2_566   yes
C12  C11        3.46  .  2_566   yes
C12  C1         3.53  .  2_566   yes
C12  O22        2.91  .  2_566   yes
C12  O25        2.50  .  2_566   yes
C11  O22        2.90  .  2_566   yes
C11  O23        2.57  .  2_566   yes
C11  O25        2.86  .  2_566   yes
C4   O22        3.06  .  1_565   yes
C4   O23        3.38  .  1_565   yes
C3   O21        3.43  .  2_666   yes
C2   C1         3.34  .  2_666   yes
C2   O21        2.55  .  2_666   yes
C2   O25        2.81  .  2_666   yes
C1   O21        2.95  .  2_666   yes
O24  O23        1.87  .  1_565   yes
O24  O23        2.56  .  2_566   yes
O22  O25        2.97  .  .  yes
O21  O25        3.29  .  .  yes
  
  
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag

C13  H13  O17  0.95  1.99  2.42  104.84 .  .  2_566   yes
C13  H13  C5   0.95  2.22  2.56   99.49 .  .  2_566   yes
C13  H13  C6   0.95  2.91  2.96   83.61 .  .  2_566   yes
C13  H13  C10  0.95  2.05  2.12   80.53 .  .  2_566   yes
C13  H13  C4   0.95  2.81  3.49  128.79 .  .  2_566   yes
C13  H13  O24  0.95  2.47  2.75   96.87 .  .  2_566   yes
C12  H12  O18  0.95  3.02  3.12   87.29 .  .  2_566   yes
C12  H12  O19  0.95  2.87  3.61  135.00 .  .  2_566   yes
C12  H12  C5   0.95  2.76  2.85   85.73 .  .  2_566   yes
C12  H12  C6   0.95  2.17  2.56  102.86 .  .  2_566   yes
C12  H12  C7   0.95  2.08  2.19   83.90 .  .  2_566   yes
C12  H12  C1   0.95  2.83  3.53  131.60 .  .  2_566   yes
C12  H12  O22  0.95  2.60  2.91   99.09 .  .  2_566   yes
C12  H12  O25  0.95  1.81  2.50  126.13 .  .  2_566   yes
C11  H11  O18  0.95  2.32  2.75  106.68 .  .  2_566   yes
C11  H11  O22  0.95  2.59  2.90   99.67 .  .  2_566   yes
C11  H11  O23  0.95  2.21  2.57  101.34 .  .  2_566   yes
C11  H11  O25  0.95  2.56  2.86   98.75 .  .  2_566   yes
C4   H4   O13  0.95  2.80  3.41  122.77 .  .  2_676   yes
C4   H4   O15  0.95  2.85  3.10   96.20 .  .  2_666   yes
C4   H4   O22  0.95  2.16  3.06  158.07 .  .  1_565   yes
C4   H4   O23  0.95  2.60  3.38  140.38 .  .  1_565   yes
C3   H3   O16  0.95  1.77  2.18  101.82 .  .  2_666   yes
C3   H3   C3   0.95  2.78  3.53  135.53 .  .  2_676   yes
C2   H2   O19  0.96  2.40  2.86  109.31 .  .  2_666   yes
C2   H2   C1   0.96  2.90  3.34  109.16 .  .  2_666   yes
C2   H2   O21  0.96  2.24  2.55   98.25 .  .  2_666   yes
C2   H2   O25  0.96  1.91  2.81  156.71 .  .  2_666   yes
 
 
 
 
# Intensity data ##################################

 
