#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:03:28 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305362 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/01/7720194.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720194
loop_
_publ_author_name
'Topić, Edi'
'Sarjanović, Josipa'
'Kuzman, Dino'
'Cocut, Andrea'
'Hrenar, Tomica'
'Pisk, Jana'
'Vrdoljak, Višnja'
_publ_section_title
;
 Nicotinoyl hydrazone-directed vanadium assemblies: metallosupramolecular
 isomerism, polymorphism, and catalytic oxidation performance.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4237
_journal_page_last               4249
_journal_paper_doi               10.1039/d5dt03088a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C18 H20 N3 O5 V'
_chemical_formula_sum            'C18 H20 N3 O5 V'
_chemical_formula_weight         409.31
_chemical_name_systematic
'oxo-t-butoxo-[N''-(2-oxo-3-methoxybenzylidene)nicotinoylhydrazonato]vanadium(v) polymer'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-09-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-22 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   62.1004(15)
_cell_length_b                   16.0479(6)
_cell_length_c                   7.9027(3)
_cell_measurement_reflns_used    2694
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      78.3300
_cell_measurement_theta_min      2.8470
_cell_volume                     7875.7(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 41.123a 64-bit (release 20-01-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -34.98   0.38   10.00    --  -47.74 -27.00 -36.00  229
  2  ω    -64.00 -27.14   0.38   40.00    --  -91.75  97.00 -96.00   97
  3  ω   -140.00-113.78   0.38   40.00    --  -91.75 -27.00 -36.00   69
  4  ω    100.00 126.22   0.38   40.00    --  113.25-149.00  98.00   69
  5  ω     42.00  97.86   0.38   40.00    --  113.25 -97.00 155.00  147
  6  ω   -117.00 -89.64   0.38   10.00    --  -47.74-125.00 120.00   72
  7  ω     -5.00  40.22   0.38   10.00    --   47.74 -38.00 150.00  119
  8  ω    111.00 138.74   0.38   40.00    --  113.25  30.00   0.00   73
  9  ω     44.00 104.80   0.38   40.00    --  113.25 -95.00-150.00  160
 10  ω     62.00  97.34   0.38   40.00    --  113.25 -77.00-150.00   93
 11  ω    146.00 175.64   0.38   40.00    --  113.25  30.00   0.00   78
 12  ω     49.00  74.08   0.38   40.00    --  113.25 -77.00 150.00   66
 13  ω    115.00 174.66   0.38   40.00    --  113.25  15.00 -90.00  157
 14  ω    101.00 143.94   0.38   40.00    --  113.25 125.00 -60.00  113
 15  ω    146.00 170.70   0.38   40.00    --  113.25 125.00 -60.00   65
 16  ω     43.00  68.08   0.38   40.00    --  113.25 -61.00-150.00   66
 17  ω     42.00  91.02   0.38   40.00    --  113.25-125.00 150.00  129
 18  ω     43.00  94.30   0.38   40.00    --  113.25 -95.00  30.00  135
 19  ω     42.00  67.08   0.38   40.00    --  113.25 -61.00 -60.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0063444000
_diffrn_orient_matrix_UB_12      -0.0507879000
_diffrn_orient_matrix_UB_13      0.1577960000
_diffrn_orient_matrix_UB_21      0.0063658000
_diffrn_orient_matrix_UB_22      0.0810019000
_diffrn_orient_matrix_UB_23      0.0916560000
_diffrn_orient_matrix_UB_31      -0.0231218000
_diffrn_orient_matrix_UB_32      0.0084530000
_diffrn_orient_matrix_UB_33      0.0686840000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -78
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9373
_diffrn_reflns_point_group_measured_fraction_full 0.860
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.910
_diffrn_reflns_theta_min         2.846
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.504
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.035(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3502
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0606P)²+9.2603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.561
_reflns_Friedel_fraction_full    0.702
_reflns_Friedel_fraction_max     0.632
_reflns_number_gt                3272
_reflns_number_total             3502
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03088a2.cif
_cod_data_source_block           4tert
_cod_depositor_comments
'Adding full bibliography for 7720194--7720204.cif.'
_cod_database_code               7720194
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'V C N O'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.915
_shelx_estimated_absorpt_t_min   0.840
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.965(8)
 0.035(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C10(H10), C2(H2), C7(H7), C6(H6), C8(H8)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.304
_oxdiff_exptl_absorpt_empirical_full_min 0.842
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.55441(2) 0.64716(3) 0.45740(8) 0.03193(17) Uani 1 1 d . . . . .
O1 O 0.52427(3) 0.62937(14) 0.3884(3) 0.0319(5) Uani 1 1 d . . . . .
O2 O 0.57859(3) 0.71407(15) 0.4880(4) 0.0384(6) Uani 1 1 d . . . . .
O4 O 0.55016(4) 0.60974(16) 0.6640(4) 0.0417(7) Uani 1 1 d . . . . .
O5 O 0.56492(4) 0.57189(16) 0.3550(4) 0.0417(6) Uani 1 1 d . . . . .
O3 O 0.61672(4) 0.7484(2) 0.6038(6) 0.0583(9) Uani 1 1 d . . . . .
N2 N 0.54991(4) 0.72298(18) 0.2412(4) 0.0341(7) Uani 1 1 d . . . . .
N3 N 0.46304(4) 0.72984(18) 0.0881(4) 0.0343(6) Uani 1 1 d . . . . .
N1 N 0.52907(4) 0.72620(19) 0.1755(4) 0.0369(7) Uani 1 1 d . . . . .
C1 C 0.51717(5) 0.6750(2) 0.2635(5) 0.0311(7) Uani 1 1 d . . . . .
C9 C 0.49390(5) 0.6689(2) 0.2231(5) 0.0319(7) Uani 1 1 d . . . . .
C11 C 0.45137(5) 0.6652(2) 0.1458(6) 0.0370(8) Uani 1 1 d . . . . .
H11 H 0.436487 0.663245 0.118280 0.044 Uiso 1 1 calc R U . . .
C4 C 0.59222(5) 0.7491(2) 0.3779(6) 0.0404(9) Uani 1 1 d . . . . .
C12 C 0.45975(6) 0.6019(2) 0.2422(6) 0.0438(10) Uani 1 1 d . . . . .
H12 H 0.450809 0.557751 0.280473 0.053 Uiso 1 1 calc R U . . .
C13 C 0.48153(6) 0.6034(2) 0.2830(6) 0.0391(8) Uani 1 1 d . . . . .
H13 H 0.487760 0.560702 0.350300 0.047 Uiso 1 1 calc R U . . .
C10 C 0.48392(5) 0.7307(2) 0.1276(5) 0.0346(7) Uani 1 1 d . . . . .
H10 H 0.492443 0.775920 0.088493 0.042 Uiso 1 1 calc R U . . .
C5 C 0.61312(6) 0.7693(3) 0.4394(8) 0.0516(12) Uani 1 1 d . . . . .
C15 C 0.54883(7) 0.5419(3) 0.7777(6) 0.0454(9) Uani 1 1 d . . . . .
C2 C 0.56443(5) 0.7610(2) 0.1546(6) 0.0411(9) Uani 1 1 d . . . . .
H2 H 0.560635 0.784250 0.048194 0.049 Uiso 1 1 calc R U . . .
C3 C 0.58652(5) 0.7696(2) 0.2143(7) 0.0459(10) Uani 1 1 d . . . . .
C7 C 0.62192(7) 0.8253(4) 0.1657(10) 0.0732(18) Uani 1 1 d . . . . .
H7 H 0.632261 0.850091 0.092791 0.088 Uiso 1 1 calc R U . . .
C6 C 0.62761(6) 0.8073(4) 0.3322(9) 0.0666(16) Uani 1 1 d . . . . .
H6 H 0.641572 0.821318 0.372140 0.080 Uiso 1 1 calc R U . . .
C8 C 0.60162(7) 0.8079(3) 0.1043(9) 0.0628(14) Uani 1 1 d . . . . .
H8 H 0.597841 0.821277 -0.008956 0.075 Uiso 1 1 calc R U . . .
C14 C 0.63701(8) 0.7712(4) 0.6757(11) 0.078(2) Uani 1 1 d . . . . .
H14A H 0.648655 0.744660 0.611788 0.117 Uiso 1 1 calc R U . . .
H14B H 0.637580 0.752821 0.793888 0.117 Uiso 1 1 calc R U . . .
H14C H 0.638692 0.831909 0.670851 0.117 Uiso 1 1 calc R U . . .
C18 C 0.56568(16) 0.5524(7) 0.9029(14) 0.149(5) Uani 1 1 d . . . . .
H18A H 0.579347 0.564279 0.845740 0.224 Uiso 1 1 calc R U . . .
H18B H 0.567090 0.501230 0.969586 0.224 Uiso 1 1 calc R U . . .
H18C H 0.562002 0.598902 0.977974 0.224 Uiso 1 1 calc R U . . .
C17 C 0.52718(14) 0.5536(7) 0.8660(17) 0.131(4) Uani 1 1 d . . . . .
H17A H 0.527963 0.601832 0.941794 0.196 Uiso 1 1 calc R U . . .
H17B H 0.523743 0.503581 0.931718 0.196 Uiso 1 1 calc R U . . .
H17C H 0.515943 0.562953 0.781001 0.196 Uiso 1 1 calc R U . . .
C16 C 0.5478(3) 0.4622(5) 0.6855(13) 0.168(6) Uani 1 1 d . . . . .
H16A H 0.536647 0.465552 0.597974 0.252 Uiso 1 1 calc R U . . .
H16B H 0.544273 0.417254 0.764700 0.252 Uiso 1 1 calc R U . . .
H16C H 0.561756 0.450941 0.632584 0.252 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 V1 N2 74.60(11) . . ?
O1 V1 N3 79.35(10) . 6_665 ?
O2 V1 O1 152.33(11) . . ?
O2 V1 N2 83.10(12) . . ?
O2 V1 N3 80.74(10) . 6_665 ?
O4 V1 O1 93.71(11) . . ?
O4 V1 O2 101.38(13) . . ?
O4 V1 N2 157.76(12) . . ?
O4 V1 N3 79.59(12) . 6_665 ?
O5 V1 O1 97.96(12) . . ?
O5 V1 O2 99.97(12) . . ?
O5 V1 O4 105.89(15) . . ?
O5 V1 N2 94.59(14) . . ?
O5 V1 N3 174.12(15) . 6_665 ?
N2 V1 N3 79.67(12) . 6_665 ?
C1 O1 V1 116.7(2) . . ?
C4 O2 V1 131.9(3) . . ?
C15 O4 V1 149.5(3) . . ?
C5 O3 C14 117.4(4) . . ?
N1 N2 V1 116.4(2) . . ?
C2 N2 V1 127.6(3) . . ?
C2 N2 N1 115.8(3) . . ?
C11 N3 V1 121.3(2) . 6_664 ?
C10 N3 V1 121.0(2) . 6_664 ?
C10 N3 C11 116.9(3) . . ?
C1 N1 N2 107.7(3) . . ?
O1 C1 N1 124.4(3) . . ?
O1 C1 C9 117.1(3) . . ?
N1 C1 C9 118.6(3) . . ?
C13 C9 C1 121.1(3) . . ?
C13 C9 C10 118.6(3) . . ?
C10 C9 C1 120.2(3) . . ?
N3 C11 H11 118.2 . . ?
N3 C11 C12 123.7(3) . . ?
C12 C11 H11 118.2 . . ?
O2 C4 C5 116.8(5) . . ?
O2 C4 C3 123.2(3) . . ?
C3 C4 C5 120.0(4) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C9 C13 C12 118.2(3) . . ?
C9 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
N3 C10 C9 123.5(3) . . ?
N3 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
O3 C5 C4 114.8(4) . . ?
O3 C5 C6 126.1(4) . . ?
C6 C5 C4 119.1(6) . . ?
O4 C15 C18 107.5(5) . . ?
O4 C15 C17 104.3(5) . . ?
O4 C15 C16 110.9(5) . . ?
C18 C15 C17 108.1(8) . . ?
C18 C15 C16 118.1(9) . . ?
C16 C15 C17 107.1(8) . . ?
N2 C2 H2 118.9 . . ?
N2 C2 C3 122.2(4) . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 C8 120.5(4) . . ?
C8 C3 C2 117.7(5) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C6 121.5(5) . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C3 C8 H8 120.8 . . ?
C7 C8 C3 118.4(6) . . ?
C7 C8 H8 120.8 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 O1 1.970(2) . ?
V1 O2 1.862(2) . ?
V1 O4 1.759(3) . ?
V1 O5 1.593(3) . ?
V1 N2 2.116(3) . ?
V1 N3 2.478(3) 6_665 ?
O1 C1 1.305(4) . ?
O2 C4 1.338(5) . ?
O4 C15 1.415(5) . ?
O3 C5 1.360(7) . ?
O3 C14 1.430(5) . ?
N2 N1 1.396(4) . ?
N2 C2 1.286(5) . ?
N3 C11 1.345(5) . ?
N3 C10 1.334(4) . ?
N1 C1 1.306(5) . ?
C1 C9 1.483(4) . ?
C9 C13 1.385(5) . ?
C9 C10 1.392(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(6) . ?
C4 C5 1.424(6) . ?
C4 C3 1.380(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(5) . ?
C13 H13 0.9500 . ?
C10 H10 0.9500 . ?
C5 C6 1.378(7) . ?
C15 C18 1.450(9) . ?
C15 C17 1.526(9) . ?
C15 C16 1.473(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.457(6) . ?
C3 C8 1.419(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.392(10) . ?
C7 C8 1.379(8) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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
V1 O1 C1 N1 5.1(5) . . . . ?
V1 O1 C1 C9 -173.4(2) . . . . ?
V1 O2 C4 C5 -156.7(3) . . . . ?
V1 O2 C4 C3 26.7(5) . . . . ?
V1 O4 C15 C18 117.7(8) . . . . ?
V1 O4 C15 C17 -127.7(7) . . . . ?
V1 O4 C15 C16 -12.7(9) . . . . ?
V1 N2 N1 C1 -3.7(4) . . . . ?
V1 N2 C2 C3 -11.9(6) . . . . ?
V1 N3 C11 C12 -169.5(3) 6_664 . . . ?
V1 N3 C10 C9 170.2(3) 6_664 . . . ?
O1 V1 O2 C4 -71.5(4) . . . . ?
O1 V1 O4 C15 84.7(5) . . . . ?
O1 C1 C9 C13 -16.4(5) . . . . ?
O1 C1 C9 C10 161.7(3) . . . . ?
O2 V1 O4 C15 -118.6(5) . . . . ?
O2 C4 C5 O3 1.4(6) . . . . ?
O2 C4 C5 C6 -178.5(4) . . . . ?
O2 C4 C3 C2 5.5(6) . . . . ?
O2 C4 C3 C8 179.0(4) . . . . ?
O4 V1 O2 C4 166.8(3) . . . . ?
O5 V1 O2 C4 58.2(3) . . . . ?
O5 V1 O4 C15 -14.7(5) . . . . ?
O3 C5 C6 C7 179.8(5) . . . . ?
N2 V1 O2 C4 -35.3(3) . . . . ?
N2 V1 O4 C15 141.7(5) . . . . ?
N2 N1 C1 O1 -0.7(5) . . . . ?
N2 N1 C1 C9 177.8(3) . . . . ?
N2 C2 C3 C4 -10.4(6) . . . . ?
N2 C2 C3 C8 176.0(4) . . . . ?
N3 V1 O2 C4 -115.9(3) 6_665 . . . ?
N3 V1 O4 C15 163.1(5) 6_665 . . . ?
N3 C11 C12 C13 -0.4(7) . . . . ?
N1 N2 C2 C3 174.4(4) . . . . ?
N1 C1 C9 C13 165.1(4) . . . . ?
N1 C1 C9 C10 -16.9(5) . . . . ?
C1 C9 C13 C12 179.3(4) . . . . ?
C1 C9 C10 N3 -179.2(4) . . . . ?
C11 N3 C10 C9 0.3(6) . . . . ?
C11 C12 C13 C9 -0.5(7) . . . . ?
C4 C5 C6 C7 -0.3(8) . . . . ?
C4 C3 C8 C7 -1.1(7) . . . . ?
C13 C9 C10 N3 -1.1(6) . . . . ?
C10 N3 C11 C12 0.5(6) . . . . ?
C10 C9 C13 C12 1.1(6) . . . . ?
C5 C4 C3 C2 -171.0(4) . . . . ?
C5 C4 C3 C8 2.4(6) . . . . ?
C2 N2 N1 C1 170.7(3) . . . . ?
C2 C3 C8 C7 172.6(5) . . . . ?
C3 C4 C5 O3 178.1(4) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
C6 C7 C8 C3 -1.0(9) . . . . ?
C8 C7 C6 C5 1.7(10) . . . . ?
C14 O3 C5 C4 -176.6(4) . . . . ?
C14 O3 C5 C6 3.2(7) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.965(8)
2 0.035(8)
