#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:03:28 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305362 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/01/7720195.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_7720195
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         '0.5(C36 H40 N6 O10 V2)'
_chemical_formula_sum            'C18 H20 N3 O5 V'
_chemical_formula_weight         409.31
_chemical_name_systematic
'oxo-n-butoxo-[N''-(2-oxo-3-methoxybenzylidene)nicotinoylhydrazonato]vanadium(v) polymer form alpha'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 100.0760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.8876(2)
_cell_length_b                   15.6647(2)
_cell_length_c                   13.37440(10)
_cell_measurement_reflns_used    14950
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      76.5940
_cell_measurement_theta_min      2.5160
_cell_volume                     3689.76(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_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      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  24.00   0.50    0.75    --  -46.80  57.00-100.00  170
  2  ω   -117.00 -61.00   0.50    0.75    --  -46.80 -57.00 118.00  112
  3  ω    -25.00  41.00   0.50    0.75    --   46.80 -57.00 118.00  132
  4  ω     51.00  76.00   0.50    0.75    --   46.80  57.00-100.00   50
  5  ω    -66.00 -41.00   0.50    3.00    --  -86.25  57.00-100.00   50
  6  ω   -139.00-114.00   0.50    3.00    --  -86.25 -57.00 118.00   50
  7  ω     98.00 178.00   0.50    3.00    --  106.38  57.00-100.00  160
  8  ω     35.00  64.00   0.50    3.00    --  106.38 -57.00 118.00   58
  9  ω   -118.00 -80.00   0.50    0.75    --  -46.80-125.00 -90.00   76
 10  ω   -115.00 -84.00   0.50    0.75    --  -46.80-125.00  60.00   62
 11  ω    -40.00 -14.00   0.50    3.00    --  -86.25  38.00  90.00   52
 12  ω    -86.00 -25.00   0.50    3.00    --  -86.25 125.00   0.00  122
 13  ω    -40.00 -15.00   0.50    3.00    --  -86.25  38.00   0.00   50
 14  ω     34.00 106.00   0.50    3.00    --  106.38 -99.00  90.00  144
 15  ω     34.00  59.00   0.50    3.00    --  106.38 -57.00  30.00   50
 16  ω     34.00  59.00   0.50    3.00    --  106.38 -57.00 150.00   50
 17  ω     34.00  66.00   0.50    3.00    --  106.38 -57.00-120.00   64
 18  ω    111.00 178.00   0.50    3.00    --  106.38  38.00   0.00  134
 19  ω     35.00  60.00   0.50    3.00    --  106.38 -57.00  60.00   50
 20  ω    103.00 140.00   0.50    3.00    --  106.38 125.00 -60.00   74
 21  ω    143.00 178.00   0.50    3.00    --  106.38 125.00 -60.00   70
 22  ω     34.00  66.00   0.50    3.00    --  106.38 -57.00 -30.00   64
 23  ω     57.00 105.00   0.50    3.00    --  106.38 -77.00   0.00   96
 24  ω     37.00  64.00   0.50    3.00    --  106.38 -57.00-150.00   54
 25  ω     37.00  62.00   0.50    3.00    --  106.38 -57.00  90.00   50
 26  ω    127.00 174.00   0.50    3.00    --  106.38  19.00  30.00   94
 27  ω     35.00  64.00   0.50    3.00    --  106.38 -57.00-180.00   58
 28  ω     63.00  89.00   0.50    3.00    --  106.38 -77.00 -90.00   52
 29  ω     36.00  61.00   0.50    3.00    --  106.38 -57.00   0.00   50
;
_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      0.0113828000
_diffrn_orient_matrix_UB_12      -0.0651391000
_diffrn_orient_matrix_UB_13      0.0876357000
_diffrn_orient_matrix_UB_21      -0.0867194000
_diffrn_orient_matrix_UB_22      -0.0107277000
_diffrn_orient_matrix_UB_23      -0.0115037000
_diffrn_orient_matrix_UB_31      0.0026084000
_diffrn_orient_matrix_UB_32      -0.0728797000
_diffrn_orient_matrix_UB_33      -0.0766248000
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28173
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.296
_diffrn_reflns_theta_min         2.509
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.807
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
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    1.474
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0364
_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)+(0.0502P)²+2.4989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6889
_reflns_number_total             7555
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03088a2.cif
_cod_data_source_block           4alpha
_cod_depositor_comments
'Adding full bibliography for 7720194--7720204.cif.'
_cod_database_code               7720195
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'V C N O'
_chemical_oxdiff_usercomment     '  '
_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   0.954
_shelx_estimated_absorpt_t_min   0.831
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15A(H15A,H15B), C16A(H16A,H16B), C15(H15C,H15D), C16(H16C,H16D), C17A(H17A,
 H17B), C17(H17C,H17D)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C10A(H10A), C2(H2), C13(H13), C12(H12), C11(H11), C11A(H11A),
 C2A(H2A), C6(H6), C8(H8), C13A(H13A), C7(H7), C12A(H12A), C8A(H8A), C6A(H6A),
 C7A(H7A)
2.c Idealised Me refined as rotating group:
 C14A(H14A,H14B,H14C), C18A(H18A,H18B,H18C), C14(H14D,H14E,H14F), C18(H18D,
 H18E,H18F)
;
_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 1.217
_oxdiff_exptl_absorpt_empirical_full_min 0.826
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.63750(2) 0.40336(2) 0.21557(2) 0.02115(9) Uani 1 1 d . . . . .
V1A V 0.82981(2) 0.85662(2) 0.22439(2) 0.02111(9) Uani 1 1 d . . . . .
O1A O 0.77402(8) 0.95146(8) 0.27426(10) 0.0242(3) Uani 1 1 d . . . . .
O1 O 0.66442(7) 0.52473(8) 0.20757(10) 0.0226(3) Uani 1 1 d . . . . .
O2A O 0.85915(8) 0.74234(9) 0.22614(10) 0.0252(3) Uani 1 1 d . . . . .
O2 O 0.59299(7) 0.30254(8) 0.16018(10) 0.0235(3) Uani 1 1 d . . . . .
O4A O 0.79002(8) 0.87862(9) 0.09546(10) 0.0266(3) Uani 1 1 d . . . . .
O4 O 0.73358(8) 0.37477(9) 0.25410(11) 0.0290(3) Uani 1 1 d . . . . .
O5 O 0.60494(8) 0.40494(10) 0.31951(11) 0.0310(3) Uani 1 1 d . . . . .
O3 O 0.56717(9) 0.13756(9) 0.14988(12) 0.0347(3) Uani 1 1 d . . . . .
O5A O 0.91100(9) 0.90045(9) 0.23504(12) 0.0333(3) Uani 1 1 d . . . . .
N2 N 0.53941(9) 0.46127(10) 0.13714(12) 0.0207(3) Uani 1 1 d . . . . .
N3 N 0.70611(9) 0.78834(10) 0.20876(12) 0.0213(3) Uani 1 1 d . . . . .
O3A O 0.92470(10) 0.61087(11) 0.15725(12) 0.0410(4) Uani 1 1 d . . . . .
N3A N 0.67091(9) 1.09068(10) 0.53798(12) 0.0229(3) Uani 1 1 d . . . . .
N1 N 0.54065(9) 0.54984(10) 0.13254(12) 0.0234(3) Uani 1 1 d . . . . .
N2A N 0.83715(9) 0.83697(10) 0.38383(12) 0.0231(3) Uani 1 1 d . . . . .
N1A N 0.79948(10) 0.89623(11) 0.43570(12) 0.0257(3) Uani 1 1 d . . . . .
C3 C 0.46174(11) 0.33531(12) 0.10039(14) 0.0217(4) Uani 1 1 d . . . . .
C10 C 0.69348(11) 0.70408(12) 0.20407(14) 0.0210(4) Uani 1 1 d . . . . .
H10 H 0.735661 0.666477 0.218455 0.025 Uiso 1 1 calc R U . . .
C9 C 0.62064(10) 0.66924(12) 0.17882(13) 0.0200(4) Uani 1 1 d . . . . .
C1 C 0.60842(11) 0.57607(12) 0.17275(13) 0.0211(4) Uani 1 1 d . . . . .
C4 C 0.52131(11) 0.27734(12) 0.12940(13) 0.0212(4) Uani 1 1 d . . . . .
C10A C 0.71065(10) 1.02759(12) 0.50437(14) 0.0221(4) Uani 1 1 d . . . . .
H10A H 0.728604 0.982363 0.549567 0.026 Uiso 1 1 calc R U . . .
C1A C 0.76956(11) 0.95335(12) 0.37081(14) 0.0218(4) Uani 1 1 d . . . . .
C2 C 0.47480(10) 0.42567(12) 0.10225(14) 0.0218(4) Uani 1 1 d . . . . .
H2 H 0.433293 0.461791 0.076148 0.026 Uiso 1 1 calc R U . . .
C4A C 0.90786(11) 0.69833(12) 0.29343(15) 0.0244(4) Uani 1 1 d . . . . .
C3A C 0.92107(11) 0.71662(13) 0.39768(16) 0.0269(4) Uani 1 1 d . . . . .
C13 C 0.55897(11) 0.72458(12) 0.15895(14) 0.0230(4) Uani 1 1 d . . . . .
H13 H 0.508772 0.702826 0.142060 0.028 Uiso 1 1 calc R U . . .
C5 C 0.50540(11) 0.18907(12) 0.12244(14) 0.0242(4) Uani 1 1 d . . . . .
C12 C 0.57169(11) 0.81129(12) 0.16411(15) 0.0247(4) Uani 1 1 d . . . . .
H12 H 0.530536 0.850391 0.151134 0.030 Uiso 1 1 calc R U . . .
C9A C 0.72690(11) 1.02522(12) 0.40594(14) 0.0225(4) Uani 1 1 d . . . . .
C11 C 0.64571(11) 0.84024(12) 0.18859(15) 0.0248(4) Uani 1 1 d . . . . .
H11 H 0.654222 0.900123 0.191266 0.030 Uiso 1 1 calc R U . . .
C11A C 0.64709(12) 1.15441(13) 0.47331(15) 0.0268(4) Uani 1 1 d . . . . .
H11A H 0.619223 1.199777 0.496377 0.032 Uiso 1 1 calc R U . . .
C2A C 0.87892(12) 0.78241(13) 0.43936(15) 0.0274(4) Uani 1 1 d . . . . .
H2A H 0.882284 0.785391 0.510950 0.033 Uiso 1 1 calc R U . . .
C6 C 0.43176(12) 0.16071(13) 0.09076(15) 0.0279(4) Uani 1 1 d . . . . .
H6 H 0.421496 0.101188 0.086835 0.034 Uiso 1 1 calc R U . . .
C5A C 0.94410(12) 0.62639(14) 0.25895(17) 0.0304(4) Uani 1 1 d . . . . .
C8 C 0.38694(11) 0.30498(13) 0.06859(14) 0.0252(4) Uani 1 1 d . . . . .
H8 H 0.346505 0.344354 0.049949 0.030 Uiso 1 1 calc R U . . .
C13A C 0.70107(12) 1.09194(13) 0.34038(15) 0.0276(4) Uani 1 1 d . . . . .
H13A H 0.710934 1.092287 0.272858 0.033 Uiso 1 1 calc R U . . .
C7 C 0.37248(12) 0.21889(14) 0.06454(15) 0.0285(4) Uani 1 1 d . . . . .
H7 H 0.322015 0.198857 0.043851 0.034 Uiso 1 1 calc R U . . .
C12A C 0.66090(13) 1.15765(13) 0.37486(16) 0.0305(4) Uani 1 1 d . . . . .
H12A H 0.643065 1.204241 0.331749 0.037 Uiso 1 1 calc R U . . .
C8A C 0.97209(13) 0.66606(15) 0.46547(17) 0.0344(5) Uani 1 1 d . . . . .
H8A H 0.981182 0.678783 0.536009 0.041 Uiso 1 1 calc R U . . .
C6A C 0.99420(13) 0.57787(15) 0.32683(19) 0.0374(5) Uani 1 1 d . . . . .
H6A H 1.018895 0.530191 0.303116 0.045 Uiso 1 1 calc R U . . .
C7A C 1.00852(13) 0.59868(15) 0.42969(19) 0.0386(5) Uani 1 1 d . . . . .
H7A H 1.043852 0.565860 0.475417 0.046 Uiso 1 1 calc R U . . .
C15A C 0.81390(15) 0.92830(16) 0.01817(18) 0.0390(5) Uani 1 1 d . . . . .
H15A H 0.815357 0.891750 -0.041843 0.047 Uiso 1 1 calc R U . . .
H15B H 0.866020 0.949466 0.042796 0.047 Uiso 1 1 calc R U . . .
C16A C 0.76211(16) 1.00341(16) -0.01314(18) 0.0436(6) Uani 1 1 d . . . . .
H16A H 0.708683 0.983785 -0.024798 0.052 Uiso 1 1 calc R U . . .
H16B H 0.772851 1.027042 -0.077807 0.052 Uiso 1 1 calc R U . . .
C15 C 0.80618(13) 0.38715(19) 0.2289(2) 0.0460(6) Uani 1 1 d . . . . .
H15C H 0.820092 0.448303 0.235712 0.055 Uiso 1 1 calc R U . . .
H15D H 0.805587 0.369930 0.157527 0.055 Uiso 1 1 calc R U . . .
C16 C 0.86391(14) 0.33448(19) 0.2987(2) 0.0466(6) Uani 1 1 d . . . . .
H16C H 0.863487 0.351529 0.369863 0.056 Uiso 1 1 calc R U . . .
H16D H 0.915141 0.346529 0.283677 0.056 Uiso 1 1 calc R U . . .
C14A C 0.95183(16) 0.53370(16) 0.1195(2) 0.0461(6) Uani 1 1 d . . . . .
H14A H 0.928498 0.526188 0.048069 0.069 Uiso 1 1 calc R U . . .
H14B H 0.938478 0.485251 0.159243 0.069 Uiso 1 1 calc R U . . .
H14C H 1.007137 0.536673 0.125152 0.069 Uiso 1 1 calc R U . . .
C18A C 0.72759(19) 1.15257(19) 0.0338(2) 0.0568(7) Uani 1 1 d . . . . .
H18A H 0.747320 1.179094 -0.022645 0.085 Uiso 1 1 calc R U . . .
H18B H 0.732095 1.192802 0.090659 0.085 Uiso 1 1 calc R U . . .
H18C H 0.674087 1.137483 0.011627 0.085 Uiso 1 1 calc R U . . .
C14 C 0.55507(18) 0.04889(15) 0.1382(3) 0.0609(9) Uani 1 1 d . . . . .
H14D H 0.533878 0.036171 0.067178 0.091 Uiso 1 1 calc R U . . .
H14E H 0.519476 0.030102 0.181738 0.091 Uiso 1 1 calc R U . . .
H14F H 0.603460 0.018786 0.157672 0.091 Uiso 1 1 calc R U . . .
C17A C 0.77256(17) 1.07319(19) 0.0673(2) 0.0506(6) Uani 1 1 d . . . . .
H17A H 0.756835 1.050950 0.129703 0.061 Uiso 1 1 calc R U . . .
H17B H 0.827076 1.088181 0.084103 0.061 Uiso 1 1 calc R U . . .
C17 C 0.84829(19) 0.2392(2) 0.2874(3) 0.0771(11) Uani 1 1 d . . . . .
H17C H 0.793252 0.229329 0.284264 0.092 Uiso 1 1 calc R U . . .
H17D H 0.861506 0.219708 0.222301 0.092 Uiso 1 1 calc R U . . .
C18 C 0.8919(2) 0.1854(3) 0.3729(5) 0.1092(19) Uani 1 1 d . . . . .
H18D H 0.946521 0.192734 0.374923 0.164 Uiso 1 1 calc R U . . .
H18E H 0.878390 0.125162 0.361178 0.164 Uiso 1 1 calc R U . . .
H18F H 0.878788 0.203696 0.437799 0.164 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 75.24(6) . . ?
O2 V1 O1 152.71(6) . . ?
O2 V1 N2 84.57(6) . . ?
O4 V1 O1 91.49(6) . . ?
O4 V1 O2 103.17(6) . . ?
O4 V1 N2 161.38(7) . . ?
O5 V1 O1 99.33(7) . . ?
O5 V1 O2 99.41(7) . . ?
O5 V1 O4 103.56(7) . . ?
O5 V1 N2 91.61(7) . . ?
O1A V1A N3 81.59(6) . . ?
O1A V1A N2A 73.56(6) . . ?
O2A V1A O1A 151.40(6) . . ?
O2A V1A N3 80.14(6) . . ?
O2A V1A N2A 83.17(6) . . ?
O4A V1A O1A 92.38(6) . . ?
O4A V1A O2A 105.18(6) . . ?
O4A V1A N3 78.37(6) . . ?
O4A V1A N2A 159.94(7) . . ?
O5A V1A O1A 98.79(7) . . ?
O5A V1A O2A 99.37(7) . . ?
O5A V1A O4A 101.96(8) . . ?
O5A V1A N3 179.47(7) . . ?
O5A V1A N2A 94.42(7) . . ?
N2A V1A N3 85.33(6) . . ?
C1A O1A V1A 118.25(12) . . ?
C1 O1 V1 115.76(11) . . ?
C4A O2A V1A 130.96(12) . . ?
C4 O2 V1 133.91(12) . . ?
C15A O4A V1A 133.78(15) . . ?
C15 O4 V1 141.81(14) . . ?
C5 O3 C14 116.81(18) . . ?
N1 N2 V1 115.96(11) . . ?
C2 N2 V1 127.80(13) . . ?
C2 N2 N1 115.75(15) . . ?
C10 N3 V1A 125.51(12) . . ?
C10 N3 C11 117.70(16) . . ?
C11 N3 V1A 116.05(12) . . ?
C5A O3A C14A 117.41(18) . . ?
C10A N3A C11A 117.40(17) . . ?
C1 N1 N2 108.50(15) . . ?
N1A N2A V1A 116.63(12) . . ?
C2A N2A V1A 127.00(14) . . ?
C2A N2A N1A 115.90(16) . . ?
C1A N1A N2A 107.72(15) . . ?
C4 C3 C2 121.39(17) . . ?
C4 C3 C8 119.95(18) . . ?
C8 C3 C2 118.66(17) . . ?
N3 C10 H10 118.7 . . ?
N3 C10 C9 122.59(17) . . ?
C9 C10 H10 118.7 . . ?
C10 C9 C1 121.46(16) . . ?
C13 C9 C10 118.49(17) . . ?
C13 C9 C1 120.05(17) . . ?
O1 C1 C9 119.52(16) . . ?
N1 C1 O1 123.59(17) . . ?
N1 C1 C9 116.89(16) . . ?
O2 C4 C3 122.40(16) . . ?
O2 C4 C5 118.77(17) . . ?
C3 C4 C5 118.79(17) . . ?
N3A C10A H10A 118.5 . . ?
N3A C10A C9A 123.06(17) . . ?
C9A C10A H10A 118.5 . . ?
O1A C1A C9A 117.00(16) . . ?
N1A C1A O1A 123.81(17) . . ?
N1A C1A C9A 119.19(17) . . ?
N2 C2 C3 124.32(17) . . ?
N2 C2 H2 117.8 . . ?
C3 C2 H2 117.8 . . ?
O2A C4A C3A 122.90(17) . . ?
O2A C4A C5A 118.34(18) . . ?
C3A C4A C5A 118.62(18) . . ?
C4A C3A C2A 121.38(18) . . ?
C4A C3A C8A 120.10(19) . . ?
C8A C3A C2A 118.34(19) . . ?
C9 C13 H13 120.4 . . ?
C12 C13 C9 119.11(18) . . ?
C12 C13 H13 120.4 . . ?
O3 C5 C4 114.64(17) . . ?
O3 C5 C6 125.06(18) . . ?
C6 C5 C4 120.30(18) . . ?
C13 C12 H12 120.7 . . ?
C13 C12 C11 118.56(18) . . ?
C11 C12 H12 120.7 . . ?
C10A C9A C1A 121.50(17) . . ?
C13A C9A C10A 118.25(17) . . ?
C13A C9A C1A 120.25(17) . . ?
N3 C11 C12 123.56(18) . . ?
N3 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
N3A C11A H11A 118.2 . . ?
N3A C11A C12A 123.52(18) . . ?
C12A C11A H11A 118.2 . . ?
N2A C2A C3A 122.82(18) . . ?
N2A C2A H2A 118.6 . . ?
C3A C2A H2A 118.6 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.52(18) . . ?
C7 C6 H6 119.7 . . ?
O3A C5A C4A 114.50(18) . . ?
O3A C5A C6A 125.28(19) . . ?
C6A C5A C4A 120.2(2) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 C3 120.27(19) . . ?
C7 C8 H8 119.9 . . ?
C9A C13A H13A 120.5 . . ?
C12A C13A C9A 119.01(18) . . ?
C12A C13A H13A 120.5 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.14(18) . . ?
C8 C7 H7 119.9 . . ?
C11A C12A H12A 120.6 . . ?
C13A C12A C11A 118.76(19) . . ?
C13A C12A H12A 120.6 . . ?
C3A C8A H8A 120.0 . . ?
C7A C8A C3A 120.1(2) . . ?
C7A C8A H8A 120.0 . . ?
C5A C6A H6A 119.8 . . ?
C5A C6A C7A 120.3(2) . . ?
C7A C6A H6A 119.8 . . ?
C8A C7A C6A 120.6(2) . . ?
C8A C7A H7A 119.7 . . ?
C6A C7A H7A 119.7 . . ?
O4A C15A H15A 109.1 . . ?
O4A C15A H15B 109.1 . . ?
O4A C15A C16A 112.41(19) . . ?
H15A C15A H15B 107.9 . . ?
C16A C15A H15A 109.1 . . ?
C16A C15A H15B 109.1 . . ?
C15A C16A H16A 109.3 . . ?
C15A C16A H16B 109.3 . . ?
C15A C16A C17A 111.7(2) . . ?
H16A C16A H16B 107.9 . . ?
C17A C16A H16A 109.3 . . ?
C17A C16A H16B 109.3 . . ?
O4 C15 H15C 109.7 . . ?
O4 C15 H15D 109.7 . . ?
O4 C15 C16 109.6(2) . . ?
H15C C15 H15D 108.2 . . ?
C16 C15 H15C 109.7 . . ?
C16 C15 H15D 109.7 . . ?
C15 C16 H16C 109.1 . . ?
C15 C16 H16D 109.1 . . ?
C15 C16 C17 112.4(2) . . ?
H16C C16 H16D 107.9 . . ?
C17 C16 H16C 109.1 . . ?
C17 C16 H16D 109.1 . . ?
O3A C14A H14A 109.5 . . ?
O3A C14A H14B 109.5 . . ?
O3A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
O3 C14 H14D 109.5 . . ?
O3 C14 H14E 109.5 . . ?
O3 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C16A C17A H17A 109.0 . . ?
C16A C17A H17B 109.0 . . ?
C18A C17A C16A 113.0(2) . . ?
C18A C17A H17A 109.0 . . ?
C18A C17A H17B 109.0 . . ?
H17A C17A H17B 107.8 . . ?
C16 C17 H17C 108.7 . . ?
C16 C17 H17D 108.7 . . ?
H17C C17 H17D 107.6 . . ?
C18 C17 C16 114.1(3) . . ?
C18 C17 H17C 108.7 . . ?
C18 C17 H17D 108.7 . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 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 1.9687(13) . ?
V1 O2 1.8629(13) . ?
V1 O4 1.7635(14) . ?
V1 O5 1.5986(15) . ?
V1 N2 2.0875(15) . ?
V1A O1A 1.9700(13) . ?
V1A O2A 1.8645(14) . ?
V1A O4A 1.7803(14) . ?
V1A O5A 1.5902(15) . ?
V1A N3 2.4334(16) . ?
V1A N2A 2.1356(16) . ?
O1A C1A 1.308(2) . ?
O1 C1 1.305(2) . ?
O2A C4A 1.330(2) . ?
O2 C4 1.336(2) . ?
O4A C15A 1.418(3) . ?
O4 C15 1.411(3) . ?
O3 C5 1.366(2) . ?
O3 C14 1.410(3) . ?
N2 N1 1.389(2) . ?
N2 C2 1.295(2) . ?
N3 C10 1.339(2) . ?
N3 C11 1.341(2) . ?
O3A C5A 1.365(3) . ?
O3A C14A 1.428(3) . ?
N3A C10A 1.340(2) . ?
N3A C11A 1.341(3) . ?
N1 C1 1.304(2) . ?
N2A N1A 1.400(2) . ?
N2A C2A 1.283(3) . ?
N1A C1A 1.295(3) . ?
C3 C4 1.402(3) . ?
C3 C2 1.434(3) . ?
C3 C8 1.413(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.399(3) . ?
C9 C1 1.476(2) . ?
C9 C13 1.391(3) . ?
C4 C5 1.411(3) . ?
C10A H10A 0.9500 . ?
C10A C9A 1.397(3) . ?
C1A C9A 1.482(3) . ?
C2 H2 0.9500 . ?
C4A C3A 1.402(3) . ?
C4A C5A 1.417(3) . ?
C3A C2A 1.445(3) . ?
C3A C8A 1.412(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.377(3) . ?
C5 C6 1.385(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(3) . ?
C9A C13A 1.390(3) . ?
C11 H11 0.9500 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.382(3) . ?
C2A H2A 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.396(3) . ?
C5A C6A 1.386(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.373(3) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.380(3) . ?
C7 H7 0.9500 . ?
C12A H12A 0.9500 . ?
C8A H8A 0.9500 . ?
C8A C7A 1.370(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.393(3) . ?
C7A H7A 0.9500 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.511(3) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.522(4) . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.510(3) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.521(4) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18A C17A 1.506(4) . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.521(6) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 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 -9.0(2) . . . . ?
V1 O1 C1 C9 170.56(12) . . . . ?
V1 O2 C4 C3 23.1(3) . . . . ?
V1 O2 C4 C5 -159.13(14) . . . . ?
V1 O4 C15 C16 -176.82(18) . . . . ?
V1 N2 N1 C1 5.65(19) . . . . ?
V1 N2 C2 C3 -8.3(3) . . . . ?
V1A O1A C1A N1A -0.3(2) . . . . ?
V1A O1A C1A C9A -179.69(12) . . . . ?
V1A O2A C4A C3A 31.3(3) . . . . ?
V1A O2A C4A C5A -153.00(15) . . . . ?
V1A O4A C15A C16A -114.6(2) . . . . ?
V1A N3 C10 C9 -169.43(13) . . . . ?
V1A N3 C11 C12 171.14(15) . . . . ?
V1A N2A N1A C1A -2.04(19) . . . . ?
V1A N2A C2A C3A -8.6(3) . . . . ?
O1A V1A O2A C4A -73.4(2) . . . . ?
O1A V1A O4A C15A 93.11(19) . . . . ?
O1A C1A C9A C10A 171.89(17) . . . . ?
O1A C1A C9A C13A -7.3(3) . . . . ?
O1 V1 O2 C4 -69.3(2) . . . . ?
O1 V1 O4 C15 -48.4(3) . . . . ?
O2A V1A O4A C15A -109.70(19) . . . . ?
O2A C4A C3A C2A 3.4(3) . . . . ?
O2A C4A C3A C8A 178.37(19) . . . . ?
O2A C4A C5A O3A 0.7(3) . . . . ?
O2A C4A C5A C6A -178.8(2) . . . . ?
O2 V1 O4 C15 108.4(3) . . . . ?
O2 C4 C5 O3 0.6(3) . . . . ?
O2 C4 C5 C6 -179.97(17) . . . . ?
O4A V1A O2A C4A 160.58(16) . . . . ?
O4A C15A C16A C17A 73.3(3) . . . . ?
O4 V1 O2 C4 169.96(16) . . . . ?
O4 C15 C16 C17 62.7(3) . . . . ?
O5 V1 O2 C4 63.53(17) . . . . ?
O5 V1 O4 C15 -148.4(3) . . . . ?
O3 C5 C6 C7 179.86(19) . . . . ?
O5A V1A O2A C4A 55.36(18) . . . . ?
O5A V1A O4A C15A -6.4(2) . . . . ?
N2 V1 O2 C4 -27.21(16) . . . . ?
N2 V1 O4 C15 -4.6(4) . . . . ?
N2 N1 C1 O1 1.9(2) . . . . ?
N2 N1 C1 C9 -177.67(15) . . . . ?
N3 V1A O2A C4A -124.44(17) . . . . ?
N3 V1A O4A C15A 174.02(19) . . . . ?
N3 C10 C9 C1 179.10(17) . . . . ?
N3 C10 C9 C13 -0.7(3) . . . . ?
O3A C5A C6A C7A -178.6(2) . . . . ?
N3A C10A C9A C1A -178.61(17) . . . . ?
N3A C10A C9A C13A 0.6(3) . . . . ?
N3A C11A C12A C13A 0.2(3) . . . . ?
N1 N2 C2 C3 -179.87(17) . . . . ?
N2A V1A O2A C4A -38.02(17) . . . . ?
N2A V1A O4A C15A 137.7(2) . . . . ?
N2A N1A C1A O1A 1.5(3) . . . . ?
N2A N1A C1A C9A -179.05(15) . . . . ?
N1A N2A C2A C3A 179.50(18) . . . . ?
N1A C1A C9A C10A -7.6(3) . . . . ?
N1A C1A C9A C13A 173.28(18) . . . . ?
C3 C4 C5 O3 178.44(16) . . . . ?
C3 C4 C5 C6 -2.2(3) . . . . ?
C3 C8 C7 C6 -0.7(3) . . . . ?
C10 N3 C11 C12 0.5(3) . . . . ?
C10 C9 C1 O1 11.5(3) . . . . ?
C10 C9 C1 N1 -168.86(17) . . . . ?
C10 C9 C13 C12 0.4(3) . . . . ?
C9 C13 C12 C11 0.2(3) . . . . ?
C1 C9 C13 C12 -179.39(17) . . . . ?
C4 C3 C2 N2 -5.5(3) . . . . ?
C4 C3 C8 C7 -1.0(3) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C10A N3A C11A C12A 0.5(3) . . . . ?
C10A C9A C13A C12A 0.2(3) . . . . ?
C1A C9A C13A C12A 179.42(19) . . . . ?
C2 N2 N1 C1 178.23(16) . . . . ?
C2 C3 C4 O2 0.0(3) . . . . ?
C2 C3 C4 C5 -177.71(17) . . . . ?
C2 C3 C8 C7 179.11(18) . . . . ?
C4A C3A C2A N2A -12.1(3) . . . . ?
C4A C3A C8A C7A -0.4(3) . . . . ?
C4A C5A C6A C7A 0.9(4) . . . . ?
C3A C4A C5A O3A 176.58(19) . . . . ?
C3A C4A C5A C6A -3.0(3) . . . . ?
C3A C8A C7A C6A -1.7(4) . . . . ?
C13 C9 C1 O1 -168.64(17) . . . . ?
C13 C9 C1 N1 11.0(3) . . . . ?
C13 C12 C11 N3 -0.7(3) . . . . ?
C5 C6 C7 C8 0.9(3) . . . . ?
C9A C13A C12A C11A -0.6(3) . . . . ?
C11 N3 C10 C9 0.3(3) . . . . ?
C11A N3A C10A C9A -0.9(3) . . . . ?
C2A N2A N1A C1A 170.70(18) . . . . ?
C2A C3A C8A C7A 174.8(2) . . . . ?
C5A C4A C3A C2A -172.29(19) . . . . ?
C5A C4A C3A C8A 2.7(3) . . . . ?
C5A C6A C7A C8A 1.5(4) . . . . ?
C8 C3 C4 O2 -179.90(17) . . . . ?
C8 C3 C4 C5 2.4(3) . . . . ?
C8 C3 C2 N2 174.45(18) . . . . ?
C8A C3A C2A N2A 172.8(2) . . . . ?
C15A C16A C17A C18A 174.1(2) . . . . ?
C15 C16 C17 C18 -165.4(3) . . . . ?
C14A O3A C5A C4A -172.6(2) . . . . ?
C14A O3A C5A C6A 6.9(4) . . . . ?
C14 O3 C5 C4 -176.2(2) . . . . ?
C14 O3 C5 C6 4.5(3) . . . . ?
