# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
#=============================================================================

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number  ?

_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         ?
_journal_techeditor_notes        
; ?
;
_journal_coden_ASTM              ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?
_journal_paper_category          ?
_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?

#=============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author_name        
'Igor Djerdj' # Name of author for correspondence
_publ_contact_author_address     # Address of author for correspondence
; ?
;
_publ_contact_author_email       igor.djerdj@irb.hr
_publ_contact_author_fax         ?
_publ_contact_author_phone       ?

_publ_contact_letter             
; ?
;
_publ_requested_coeditor_name    ?
_publ_requested_category         ? # Acta C: one of CI/CM/CO/FI/FM/FO

# Definition of non standard CIF items (Reliability indices used in FULLPROF)

loop_
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_info
_publ_manuscript_incl_extra_defn
# Name Explanation Standard?
# ------ ----------- ---------
'_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no
'_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no
'_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no
'_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no
'_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no
#=============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
; 'vanadium oxoanthracenecarboxylate'
;
_publ_section_title_footnote     
;
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
#<--'Last name, first name'
'Igor Djerdj'
; ?
;
; ?
;
'Jasminka Popovic' '' ''
'Jernej Stare' '' ''
'Gabriela Ambrozic' '' ''
'Sreco Skapin' '' ''
'Bojan Kozlevcar' '' ''
'Damir Pajic' '' ''
'Zvonko Jaglicic' '' ''
'Zorica Crnjak Orel' '' ''

#=============================================================================

# 4. TEXT

_publ_section_synopsis           
; ?
;
_publ_section_abstract           
; ?
;
_publ_section_comment            
; ?
;
_publ_section_exptl_prep         
# Details of the preparation of the sample(s)
# should be given here.
; ?
;
_publ_section_exptl_refinement   
; ?
;
_publ_section_references         
; ?
;
_publ_section_figure_captions    
; ?
;
_publ_section_acknowledgements   
; ?
;

#=============================================================================

#=============================================================================
# If more than one structure is reported, the remaining sections should be
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.

data_VO(C14H9COO)2
_database_code_depnum_ccdc_archive 'CCDC 865044'
#TrackingRef '- vanadiumoxoanthracenecarboxylate_publ.cif'

#=============================================================================

# 5. CHEMICAL DATA

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C30 H18 O5 V'
_chemical_formula_analytical     VO(C14H9COO)2
_chemical_formula_weight         509.40
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products

loop_
_atom_type_symbol
_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_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
v 10.29710 6.86570 7.35110 0.43850 2.07030 26.89380 2.05710 102.47800 1.21990
0.03500 2.11000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z+1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z+1/2

_cell_length_a                   31.748(1)
_cell_length_b                   9.875(1)
_cell_length_c                   7.028(2)
_cell_angle_alpha                90.00000
_cell_angle_beta                 91.53(4)
_cell_angle_gamma                90.00000
_cell_volume                     2202.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm. The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane
_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder'
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min. The pressure at which the sample was
# prepared is in kPa. The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      293
_diffrn_source                   X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

# The following four items give details of the measured (not processed)
# powder pattern. Angles are in degrees.

_pd_meas_number_of_points        9625
_pd_meas_2theta_range_min        3.00400
_pd_meas_2theta_range_max        79.99600
_pd_meas_2theta_range_inc        0.008002

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

# The following profile R-factors are NOT CORRECTED for background
# The sum is extended to all non-excluded points.
# These are the current CIF standard

_pd_proc_ls_prof_R_factor        5.4046
_pd_proc_ls_prof_wR_factor       7.3394
_pd_proc_ls_prof_wR_expected     2.8341

# The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            6.7064
_pd_proc_ls_prof_echi2           6.7064

# Items related to LS refinement

_refine_ls_R_I_factor            10.7891
_refine_ls_number_reflns         814
_refine_ls_number_parameters     92
_refine_ls_number_restraints     51

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.

_pd_proc_2theta_range_min        2.9651
_pd_proc_2theta_range_max        79.9571
_pd_proc_2theta_range_inc        0.008002
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
V19 V 0.0000 0.0000 0.0000 1.000 4 a ? d Uiso 0.12(5)
C1 C 0.1013 0.5893 0.8223 1.000 8 f ? d Uiso 0.07(15)
C2 C 0.1398 0.5166 0.7871 1.000 8 f ? d Uiso 0.07(15)
C3 C 0.0639 0.5136 0.8492 1.000 8 f ? d Uiso 0.07(15)
H3 H 0.0389 0.5586 0.8752 1.000 8 f ? d Uiso 0.00000
C4 C 0.1388 0.3731 0.7788 1.000 8 f ? d Uiso 0.07(15)
H4 H 0.1634 0.3253 0.7577 1.000 8 f ? d Uiso 0.00000
C5 C 0.0641 0.3746 0.8374 1.000 8 f ? d Uiso 0.07(15)
H5 H 0.0392 0.3265 0.8531 1.000 8 f ? d Uiso 0.00000
C6 C 0.1018 0.3042 0.8015 1.000 8 f ? d Uiso 0.07(15)
H6 H 0.1015 0.2102 0.7932 1.000 8 f ? d Uiso 0.00000
C7 C 0.1388 0.8056 0.7720 1.000 8 f ? d Uiso 0.07(15)
C8 C 0.1774 0.7293 0.7440 1.000 8 f ? d Uiso 0.07(15)
C9 C 0.1018 0.7322 0.8177 1.000 8 f ? d Uiso 0.07(15)
C10 C 0.1768 0.5878 0.7538 1.000 8 f ? d Uiso 0.07(15)
H10 H 0.2017 0.5400 0.7379 1.000 8 f ? d Uiso 0.00000
C11 C 0.1752 1.0114 0.6919 1.000 8 f ? d Uiso 0.07(15)
H11 H 0.1747 1.1042 0.6705 1.000 8 f ? d Uiso 0.00000
C12 C 0.2133 0.9392 0.6709 1.000 8 f ? d Uiso 0.07(15)
H12 H 0.2377 0.9853 0.6396 1.000 8 f ? d Uiso 0.00000
C13 C 0.1390 0.9459 0.7437 1.000 8 f ? d Uiso 0.07(15)
H13 H 0.1144 0.9953 0.7600 1.000 8 f ? d Uiso 0.00000
C14 C 0.2144 0.8010 0.6966 1.000 8 f ? d Uiso 0.07(15)
H14 H 0.2396 0.7544 0.6827 1.000 8 f ? d Uiso 0.00000
C15 C 0.0596 0.8057 0.8268 1.000 8 f ? d Uiso 0.07(15)
O16 O 0.0422(11) 0.8534(6) 0.6341(12) 1.000 8 f ? d Uiso 0.07(15)
O17 O 0.0379(17) 0.8285(7) 0.9828(17) 1.000 8 f ? d Uiso 0.07(15)
O18 O 0.0000 0.0000 0.2500 1.000 4 e ? d Uiso 0.07(15)

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V19 O18 1.75(2) 28555_031 ?
V19 O18 1.75(2) 28555_011 ?
V19 O17 2.08(4) 27566_031 ?
V19 O17 2.08(4) 27544_011 ?
V19 O16 2.17(3) 26564_041 ?
V19 O16 2.17(3) 26545_021 ?

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_3
_geom_angle_publ_flag
O17 V19 O16 91.4(4) 1566_011 26555_011 ?

#=============================================================================

#=============================================================================
# If more than one structure is reported, the remaining sections should be
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.

data_VO(C10H7COO)2
_database_code_depnum_ccdc_archive 'CCDC 865045'
#TrackingRef '- vanadiumoxonaphthalenecarboxylate_publ.cif'

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C22 H14 O5 V'
_chemical_formula_analytical     VO(C10H7COO)2
_chemical_formula_weight         409.291
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products

loop_
_atom_type_symbol
_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_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
v 10.29710 6.86570 7.35110 0.43850 2.07030 26.89380 2.05710 102.47800 1.21990
0.03500 2.11000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 c n'
_symmetry_space_group_name_Hall  'P -2n 2a'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x+1/2,-y,-z
x,-y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2

_cell_length_a                   10.0875(15)
_cell_length_b                   25.410(4)
_cell_length_c                   6.831(2)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     1750.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm. The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane
_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder'
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min. The pressure at which the sample was
# prepared is in kPa. The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      293
_diffrn_source                   X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

# The following four items give details of the measured (not processed)
# powder pattern. Angles are in degrees.

_pd_meas_number_of_points        9625
_pd_meas_2theta_range_min        3.00400
_pd_meas_2theta_range_max        79.99600
_pd_meas_2theta_range_inc        0.008002

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

# The following profile R-factors are NOT CORRECTED for background
# The sum is extended to all non-excluded points.
# These are the current CIF standard

_pd_proc_ls_prof_R_factor        3.4174
_pd_proc_ls_prof_wR_factor       4.5865
_pd_proc_ls_prof_wR_expected     2.2263

# The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            4.2443
_pd_proc_ls_prof_echi2           4.2443

# Items related to LS refinement

_refine_ls_R_I_factor            8.1267
_refine_ls_number_reflns         762
_refine_ls_number_parameters     106
_refine_ls_number_restraints     82

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.

_pd_proc_2theta_range_min        3.0026
_pd_proc_2theta_range_max        79.9946
_pd_proc_2theta_range_inc        0.008002
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
V1 V 0.2896(7) -0.2387(3) -0.044(1) 1.000 4 a ? d Uiso 0.44(2)
O2 O 0.229(2) -0.2420(13) 0.2010(14) 1.000 4 a ? d Uiso 0.217(10)
O14 O 0.4602(12) -0.2631(7) 0.0278(16) 1.000 4 a ? d Uiso 0.217(10)
O15 O 0.5211(18) -0.2169(7) -0.7683(18) 1.000 4 a ? d Uiso 0.217(10)
O27 O 0.0979(11) -0.1563(10) -0.209(8) 1.000 4 a ? d Uiso 0.217(10)
O28 O 0.3093(12) -0.1773(8) -0.128(7) 1.000 4 a ? d Uiso 0.217(10)
C3 C -0.3047 -0.3308 -0.2388 1.000 4 a ? d Uiso 0.217(10)
C4 C -0.1681 -0.3402 -0.1838 1.000 4 a ? d Uiso 0.217(10)
C5 C -0.3321 -0.3106 -0.4253 1.000 4 a ? d Uiso 0.217(10)
C6 C -0.0649 -0.3239 -0.3095 1.000 4 a ? d Uiso 0.217(10)
C7 C -0.2279 -0.2951 -0.5456 1.000 4 a ? d Uiso 0.217(10)
C8 C -0.0946 -0.3007 -0.4872 1.000 4 a ? d Uiso 0.217(10)
C9 C -0.3737 -0.3604 0.0846 1.000 4 a ? d Uiso 0.217(10)
C10 C -0.2437 -0.3767 0.1243 1.000 4 a ? d Uiso 0.217(10)
C11 C -0.4053 -0.3369 -0.0946 1.000 4 a ? d Uiso 0.217(10)
C12 C -0.1405 -0.3638 -0.0020 1.000 4 a ? d Uiso 0.217(10)
C13 C 0.4678 -0.3039 -0.1051 1.000 4 a ? d Uiso 0.217(10)
C16 C 0.3430 -0.0540 -0.2967 1.000 4 a ? d Uiso 0.217(10)
C17 C 0.3841 -0.0019 -0.2418 1.000 4 a ? d Uiso 0.217(10)
C18 C 0.3772 -0.0724 -0.4841 1.000 4 a ? d Uiso 0.217(10)
C19 C 0.4673 0.0270 -0.3701 1.000 4 a ? d Uiso 0.217(10)
C20 C 0.4559 -0.0425 -0.6076 1.000 4 a ? d Uiso 0.217(10)
C21 C 0.5032 0.0071 -0.5494 1.000 4 a ? d Uiso 0.217(10)
C22 C 0.2279 -0.0623 0.0130 1.000 4 a ? d Uiso 0.217(10)
C23 C 0.2594 -0.0097 0.0586 1.000 4 a ? d Uiso 0.217(10)
C24 C 0.2687 -0.0846 -0.1611 1.000 4 a ? d Uiso 0.217(10)
C25 C 0.3394 0.0196 -0.0639 1.000 4 a ? d Uiso 0.217(10)
C26 C 0.2257 -0.1410 -0.2044 1.000 4 a ? d Uiso 0.217(10)
H5 H -0.4347 -0.3058 -0.4716 1.000 4 a ? d Uiso 0.00000
H6 H 0.0385 -0.3277 -0.2629 1.000 4 a ? d Uiso 0.00000
H7 H -0.2508 -0.2781 0.3142 1.000 4 a ? d Uiso 0.00000
H8 H -0.0135 -0.2877 0.4203 1.000 4 a ? d Uiso 0.00000
H9 H -0.4497 -0.3621 0.1965 1.000 4 a ? d Uiso 0.00000
H10 H -0.2206 -0.3950 0.2624 1.000 4 a ? d Uiso 0.00000
H12 H -0.0378 -0.3688 0.0442 1.000 4 a ? d Uiso 0.00000
H18 H 0.3402 -0.1104 -0.5321 1.000 4 a ? d Uiso 0.00000
H19 H 0.5026 0.0653 -0.3239 1.000 4 a ? d Uiso 0.00000
H20 H -0.5186 -0.0578 0.2503 1.000 4 a ? d Uiso 0.00000
H21 H -0.4348 0.0303 -0.6463 1.000 4 a ? d Uiso 0.00000
H22 H 0.1713 -0.0860 0.1150 1.000 4 a ? d Uiso 0.00000
H23 H 0.2234 0.0071 0.1936 1.000 4 a ? d Uiso 0.00000
H25 H 0.3690 0.0595 -0.0259 1.000 4 a ? d Uiso 0.00000

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O28 1.67(3) 6555_011 ?
V1 O2 1.78(1) 2555_011 ?
V1 O14 1.89(1) 3555_011 ?
V1 O2 1.91(2) 2544_041 ?

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_3
_geom_angle_publ_flag
O2 V1 O28 111.5(3) 1555_011 6545_041 ?
O2 V1 O14 45.1(3) 1555_011 3555_011 ?

#=============================================================================

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers)
# may be added at this point.
#=============================================================================

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# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./