#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:03:28 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305362 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/01/7720199.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_7720199
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         'C15 H14 N3 O5 V'
_chemical_formula_sum            'C15 H14 N3 O5 V'
_chemical_formula_weight         367.23
_chemical_name_systematic
'oxo-methoxo-[N''-(2-oxo-3-methoxybenzylidene)nicotinoylhydrazonato]vanadium(v) polymer'
_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                 102.323(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.4973(7)
_cell_length_b                   10.8105(5)
_cell_length_c                   26.3388(19)
_cell_measurement_reflns_used    4029
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.4900
_cell_measurement_theta_min      4.3430
_cell_volume                     3198.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00  -8.00   1.00    2.00    --  -31.47 -57.00-180.00   94
  2  ω    -55.00  39.00   1.00    2.00    --  -31.47  57.00  30.00   94
  3  ω    -55.00  39.00   1.00    2.00    --  -31.47  57.00  90.00   94
  4  ω   -104.00   2.00   1.00    2.00    --  -31.47 -77.00 -90.00  106
  5  ω     34.00 109.00   1.00    2.00    --   28.65 179.00 -60.00   75
  6  ω   -102.00 -77.00   1.00    2.00    --  -31.47 -57.00  90.00   25
  7  ω   -102.00  -8.00   1.00    2.00    --  -31.47 -57.00  30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0489397000
_diffrn_orient_matrix_UB_12      -0.0404958000
_diffrn_orient_matrix_UB_13      -0.0008184000
_diffrn_orient_matrix_UB_21      0.0039951000
_diffrn_orient_matrix_UB_22      0.0093522000
_diffrn_orient_matrix_UB_23      0.0269717000
_diffrn_orient_matrix_UB_31      -0.0397216000
_diffrn_orient_matrix_UB_32      0.0507514000
_diffrn_orient_matrix_UB_33      -0.0056452000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            42682
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.800
_diffrn_reflns_theta_min         4.096
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_preparation
'Reaction between VANH and VO(acac)2 in methanol.'
_exptl_crystal_recrystallization_method
'Crystallization from methanol solution.'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         10849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.0636
_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)+(0.0616P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4925
_reflns_number_total             10849
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03088a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7720194--7720204.cif.'
_cod_database_code               7720199
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'V2 C28 N6 O8'
_chemical_oxdiff_usercomment     Martina_vanNH+VOacac2-MeOH-sobna
_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   0.781
_shelx_estimated_absorpt_t_min   0.696
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C10A(H10A), C2A(H2A), C13A(H13A), C11A(H11A), C2(H2), C11(H11),
 C12A(H12A), C8A(H8A), C12(H12), C13(H13), C8(H8), C6(H6), C7(H7), C6A(H6A),
 C7A(H7A)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C14A(H14D,H14E,H14F), C15A(H15D,
 H15E,H15F)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.100
_oxdiff_exptl_absorpt_empirical_full_min 0.944
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
V1A V 0.54613(5) 0.72538(4) 0.61887(2) 0.04090(15) Uani 1 1 d . . . . .
V1 V 0.88908(5) 0.13687(5) 0.65358(2) 0.04576(16) Uani 1 1 d . . . . .
O1A O 0.59623(17) 0.55940(17) 0.60310(7) 0.0411(5) Uani 1 1 d . . . . .
O2A O 0.43132(18) 0.83701(17) 0.62939(8) 0.0449(5) Uani 1 1 d . . . . .
O2 O 0.9356(2) 0.26204(19) 0.61428(8) 0.0514(6) Uani 1 1 d . . . . .
O4A O 0.6551(2) 0.73233(19) 0.67704(9) 0.0560(6) Uani 1 1 d . . . . .
O1 O 0.77897(19) 0.07210(17) 0.69344(8) 0.0482(5) Uani 1 1 d . . . . .
O3 O 1.0602(2) 0.3483(2) 0.55073(9) 0.0599(6) Uani 1 1 d . . . . .
N2A N 0.4040(2) 0.6522(2) 0.56233(9) 0.0377(6) Uani 1 1 d . . . . .
O5A O 0.6038(2) 0.8001(2) 0.57915(9) 0.0601(6) Uani 1 1 d . . . . .
O4 O 0.8736(2) 0.00927(18) 0.61066(8) 0.0556(6) Uani 1 1 d . . . . .
N3 N 0.5432(2) 0.1026(2) 0.82080(9) 0.0396(6) Uani 1 1 d . . . . .
N2 N 0.8523(2) 0.2864(2) 0.70077(9) 0.0418(6) Uani 1 1 d . . . . .
O3A O 0.3652(2) 1.0560(2) 0.65539(10) 0.0716(7) Uani 1 1 d . . . . .
N3A N 0.6958(2) 0.1989(2) 0.59993(9) 0.0430(6) Uani 1 1 d . . . . .
O5 O 1.0119(2) 0.1065(2) 0.69216(9) 0.0643(6) Uani 1 1 d . . . . .
N1 N 0.7736(2) 0.2607(2) 0.73338(9) 0.0432(6) Uani 1 1 d . . . . .
N1A N 0.4149(2) 0.5283(2) 0.54795(9) 0.0414(6) Uani 1 1 d . . . . .
C9 C 0.6536(3) 0.0913(3) 0.75325(11) 0.0397(7) Uani 1 1 d . . . . .
C10 C 0.6245(3) 0.1469(3) 0.79672(10) 0.0379(7) Uani 1 1 d . . . . .
H10 H 0.664398 0.218974 0.809514 0.045 Uiso 1 1 calc R U . . .
C9A C 0.5522(3) 0.3577(2) 0.56925(11) 0.0368(7) Uani 1 1 d . . . . .
C10A C 0.6613(3) 0.3174(3) 0.59612(11) 0.0395(7) Uani 1 1 d . . . . .
H10A H 0.714833 0.376481 0.612822 0.047 Uiso 1 1 calc R U . . .
C1A C 0.5188(3) 0.4898(2) 0.57233(11) 0.0373(7) Uani 1 1 d . . . . .
C3A C 0.2838(3) 0.8361(3) 0.54992(11) 0.0396(7) Uani 1 1 d . . . . .
C1 C 0.7414(3) 0.1458(3) 0.72602(11) 0.0424(7) Uani 1 1 d . . . . .
C2A C 0.3128(3) 0.7118(3) 0.53767(11) 0.0396(7) Uani 1 1 d . . . . .
H2A H 0.262274 0.672210 0.510192 0.048 Uiso 1 1 calc R U . . .
C4A C 0.3427(3) 0.8927(3) 0.59574(11) 0.0400(7) Uani 1 1 d . . . . .
C4 C 0.9874(3) 0.3708(3) 0.62649(12) 0.0426(7) Uani 1 1 d . . . . .
C13A C 0.4740(3) 0.2703(3) 0.54207(12) 0.0461(8) Uani 1 1 d . . . . .
H13A H 0.400593 0.293845 0.522064 0.055 Uiso 1 1 calc R U . . .
C11A C 0.6181(3) 0.1162(3) 0.57476(12) 0.0470(8) Uani 1 1 d . . . . .
H11A H 0.639539 0.033126 0.577129 0.056 Uiso 1 1 calc R U . . .
C2 C 0.9000(3) 0.3944(3) 0.70463(12) 0.0468(8) Uani 1 1 d . . . . .
H2 H 0.886081 0.446681 0.730748 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4868(3) -0.0018(3) 0.80117(12) 0.0493(8) Uani 1 1 d . . . . .
H11 H 0.428114 -0.033468 0.816955 0.059 Uiso 1 1 calc R U . . .
C5 C 1.0549(3) 0.4215(3) 0.59275(13) 0.0474(8) Uani 1 1 d . . . . .
C12A C 0.5087(3) 0.1473(3) 0.54566(13) 0.0510(8) Uani 1 1 d . . . . .
H12A H 0.458009 0.086438 0.528452 0.061 Uiso 1 1 calc R U . . .
C3 C 0.9741(3) 0.4391(3) 0.67057(12) 0.0453(7) Uani 1 1 d . . . . .
C8A C 0.1906(3) 0.8992(3) 0.51654(13) 0.0531(8) Uani 1 1 d . . . . .
H8A H 0.150813 0.862120 0.485868 0.064 Uiso 1 1 calc R U . . .
C5A C 0.3052(3) 1.0102(3) 0.60932(13) 0.0490(8) Uani 1 1 d . . . . .
C12 C 0.5110(3) -0.0635(3) 0.75940(13) 0.0560(9) Uani 1 1 d . . . . .
H12 H 0.471293 -0.136519 0.747799 0.067 Uiso 1 1 calc R U . . .
C13 C 0.5953(3) -0.0155(3) 0.73476(12) 0.0520(8) Uani 1 1 d . . . . .
H13 H 0.612559 -0.055100 0.705898 0.062 Uiso 1 1 calc R U . . .
C8 C 1.0260(3) 0.5562(3) 0.67906(13) 0.0508(8) Uani 1 1 d . . . . .
H8 H 1.016382 0.602401 0.707666 0.061 Uiso 1 1 calc R U . . .
C6 C 1.1052(3) 0.5364(3) 0.60268(14) 0.0585(9) Uani 1 1 d . . . . .
H6 H 1.149617 0.569715 0.580319 0.070 Uiso 1 1 calc R U . . .
C7 C 1.0905(3) 0.6033(3) 0.64585(15) 0.0603(9) Uani 1 1 d . . . . .
H7 H 1.125045 0.681175 0.652124 0.072 Uiso 1 1 calc R U . . .
C6A C 0.2142(3) 1.0706(3) 0.57602(15) 0.0591(9) Uani 1 1 d . . . . .
H6A H 0.189655 1.148362 0.584642 0.071 Uiso 1 1 calc R U . . .
C7A C 0.1590(3) 1.0147(3) 0.52935(15) 0.0632(10) Uani 1 1 d . . . . .
H7A H 0.099475 1.057147 0.506510 0.076 Uiso 1 1 calc R U . . .
C14 C 1.1356(4) 0.3891(4) 0.51762(16) 0.0744(11) Uani 1 1 d . . . . .
H14A H 1.136429 0.328181 0.491178 0.112 Uiso 1 1 calc R U . . .
H14B H 1.214962 0.400534 0.537725 0.112 Uiso 1 1 calc R U . . .
H14C H 1.106315 0.466030 0.501659 0.112 Uiso 1 1 calc R U . . .
C15 C 0.9478(4) -0.0951(3) 0.61181(18) 0.0883(14) Uani 1 1 d . . . . .
H15A H 1.000727 -0.082185 0.588600 0.132 Uiso 1 1 calc R U . . .
H15B H 0.899810 -0.166939 0.601114 0.132 Uiso 1 1 calc R U . . .
H15C H 0.993458 -0.107017 0.646481 0.132 Uiso 1 1 calc R U . . .
C14A C 0.3256(5) 1.1696(4) 0.6726(2) 0.1111(18) Uani 1 1 d . . . . .
H14D H 0.339931 1.235217 0.650211 0.167 Uiso 1 1 calc R U . . .
H14E H 0.368029 1.185957 0.707511 0.167 Uiso 1 1 calc R U . . .
H14F H 0.241845 1.164491 0.671898 0.167 Uiso 1 1 calc R U . . .
C15A C 0.7752(4) 0.7512(4) 0.6905(2) 0.1017(16) Uani 1 1 d . . . . .
H15D H 0.794439 0.828700 0.676477 0.152 Uiso 1 1 calc R U . . .
H15E H 0.815479 0.685400 0.676794 0.152 Uiso 1 1 calc R U . . .
H15F H 0.800239 0.752798 0.727672 0.152 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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
O1A V1A N2A 74.08(9) . . ?
O1A V1A N3 79.88(8) . 2_656 ?
O2A V1A O1A 151.75(9) . . ?
O2A V1A N2A 83.16(9) . . ?
O2A V1A N3 81.13(8) . 2_656 ?
O4A V1A O1A 92.10(9) . . ?
O4A V1A O2A 103.86(9) . . ?
O4A V1A N2A 158.02(10) . . ?
O4A V1A N3 77.21(10) . 2_656 ?
N2A V1A N3 83.47(8) . 2_656 ?
O5A V1A O1A 98.32(10) . . ?
O5A V1A O2A 100.35(11) . . ?
O5A V1A O4A 103.49(12) . . ?
O5A V1A N2A 95.52(11) . . ?
O5A V1A N3 178.12(10) . 2_656 ?
O2 V1 O1 150.07(9) . . ?
O2 V1 N2 83.63(9) . . ?
O2 V1 N3A 79.22(9) . . ?
O1 V1 N2 74.03(8) . . ?
O1 V1 N3A 78.19(8) . . ?
O4 V1 O2 102.39(9) . . ?
O4 V1 O1 94.36(9) . . ?
O4 V1 N2 163.14(11) . . ?
O4 V1 N3A 83.67(10) . . ?
N2 V1 N3A 82.01(9) . . ?
O5 V1 O2 100.68(12) . . ?
O5 V1 O1 99.96(11) . . ?
O5 V1 O4 101.67(12) . . ?
O5 V1 N2 92.51(11) . . ?
O5 V1 N3A 174.50(10) . . ?
C1A O1A V1A 117.86(17) . . ?
C4A O2A V1A 131.17(17) . . ?
C4 O2 V1 132.93(19) . . ?
C15A O4A V1A 136.4(3) . . ?
C1 O1 V1 118.65(18) . . ?
C5 O3 C14 116.9(3) . . ?
N1A N2A V1A 116.53(18) . . ?
C2A N2A V1A 126.4(2) . . ?
C2A N2A N1A 116.9(2) . . ?
C15 O4 V1 129.2(3) . . ?
C10 N3 V1A 123.27(18) . 2_646 ?
C10 N3 C11 116.7(2) . . ?
C11 N3 V1A 117.83(19) . 2_646 ?
N1 N2 V1 116.13(17) . . ?
C2 N2 V1 126.83(19) . . ?
C2 N2 N1 116.9(2) . . ?
C5A O3A C14A 117.8(3) . . ?
C10A N3A V1 121.4(2) . . ?
C11A N3A V1 122.0(2) . . ?
C11A N3A C10A 116.5(3) . . ?
C1 N1 N2 107.4(2) . . ?
C1A N1A N2A 107.3(2) . . ?
C10 C9 C1 122.3(3) . . ?
C13 C9 C10 118.0(3) . . ?
C13 C9 C1 119.7(3) . . ?
N3 C10 C9 123.6(3) . . ?
N3 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C10A C9A C1A 119.7(3) . . ?
C10A C9A C13A 117.9(3) . . ?
C13A C9A C1A 122.3(3) . . ?
N3A C10A C9A 124.5(3) . . ?
N3A C10A H10A 117.8 . . ?
C9A C10A H10A 117.8 . . ?
O1A C1A C9A 115.9(3) . . ?
N1A C1A O1A 123.7(3) . . ?
N1A C1A C9A 120.2(3) . . ?
C4A C3A C2A 120.8(3) . . ?
C4A C3A C8A 119.5(3) . . ?
C8A C3A C2A 119.6(3) . . ?
O1 C1 C9 115.5(3) . . ?
N1 C1 O1 123.8(3) . . ?
N1 C1 C9 120.7(2) . . ?
N2A C2A C3A 124.0(3) . . ?
N2A C2A H2A 118.0 . . ?
C3A C2A H2A 118.0 . . ?
O2A C4A C3A 122.4(3) . . ?
O2A C4A C5A 117.8(3) . . ?
C3A C4A C5A 119.8(3) . . ?
O2 C4 C5 118.1(3) . . ?
O2 C4 C3 122.8(3) . . ?
C5 C4 C3 119.1(3) . . ?
C9A C13A H13A 120.9 . . ?
C12A C13A C9A 118.1(3) . . ?
C12A C13A H13A 120.9 . . ?
N3A C11A H11A 118.3 . . ?
N3A C11A C12A 123.5(3) . . ?
C12A C11A H11A 118.3 . . ?
N2 C2 H2 118.2 . . ?
N2 C2 C3 123.6(3) . . ?
C3 C2 H2 118.2 . . ?
N3 C11 H11 118.2 . . ?
N3 C11 C12 123.6(3) . . ?
C12 C11 H11 118.2 . . ?
O3 C5 C4 114.2(3) . . ?
C6 C5 O3 125.9(3) . . ?
C6 C5 C4 119.9(3) . . ?
C13A C12A H12A 120.3 . . ?
C11A C12A C13A 119.4(3) . . ?
C11A C12A H12A 120.3 . . ?
C4 C3 C2 121.1(3) . . ?
C8 C3 C4 119.2(3) . . ?
C8 C3 C2 119.4(3) . . ?
C3A C8A H8A 120.1 . . ?
C7A C8A C3A 119.8(3) . . ?
C7A C8A H8A 120.1 . . ?
O3A C5A C4A 115.5(3) . . ?
O3A C5A C6A 124.7(3) . . ?
C6A C5A C4A 119.8(3) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(3) . . ?
C13 C12 H12 120.7 . . ?
C9 C13 C12 119.3(3) . . ?
C9 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C5A C6A H6A 120.1 . . ?
C5A C6A C7A 119.8(3) . . ?
C7A C6A H6A 120.1 . . ?
C8A C7A C6A 121.3(3) . . ?
C8A C7A H7A 119.3 . . ?
C6A C7A H7A 119.3 . . ?
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 . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3A C14A H14D 109.5 . . ?
O3A C14A H14E 109.5 . . ?
O3A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
O4A C15A H15D 109.5 . . ?
O4A C15A H15E 109.5 . . ?
O4A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 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
V1A O1A 1.9560(18) . ?
V1A O2A 1.8525(19) . ?
V1A O4A 1.762(2) . ?
V1A N2A 2.116(3) . ?
V1A O5A 1.576(2) . ?
V1A N3 2.458(2) 2_656 ?
V1 O2 1.851(2) . ?
V1 O1 1.9398(19) . ?
V1 O4 1.768(2) . ?
V1 N2 2.136(2) . ?
V1 N3A 2.458(3) . ?
V1 O5 1.588(2) . ?
O1A C1A 1.307(3) . ?
O2A C4A 1.342(3) . ?
O2 C4 1.326(3) . ?
O4A C15A 1.366(4) . ?
O1 C1 1.310(3) . ?
O3 C5 1.372(4) . ?
O3 C14 1.425(4) . ?
N2A N1A 1.405(3) . ?
N2A C2A 1.283(3) . ?
O4 C15 1.411(4) . ?
N3 C10 1.327(3) . ?
N3 C11 1.348(4) . ?
N2 N1 1.401(3) . ?
N2 C2 1.285(4) . ?
O3A C5A 1.355(4) . ?
O3A C14A 1.418(4) . ?
N3A C10A 1.339(3) . ?
N3A C11A 1.335(4) . ?
N1 C1 1.298(4) . ?
N1A C1A 1.298(4) . ?
C9 C10 1.395(4) . ?
C9 C1 1.480(4) . ?
C9 C13 1.371(4) . ?
C10 H10 0.9300 . ?
C9A C10A 1.373(4) . ?
C9A C1A 1.486(4) . ?
C9A C13A 1.392(4) . ?
C10A H10A 0.9300 . ?
C3A C2A 1.437(4) . ?
C3A C4A 1.393(4) . ?
C3A C8A 1.409(4) . ?
C2A H2A 0.9300 . ?
C4A C5A 1.412(4) . ?
C4 C5 1.410(4) . ?
C4 C3 1.411(4) . ?
C13A H13A 0.9300 . ?
C13A C12A 1.386(4) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.368(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.446(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.365(4) . ?
C5 C6 1.372(4) . ?
C12A H12A 0.9300 . ?
C3 C8 1.397(4) . ?
C8A H8A 0.9300 . ?
C8A C7A 1.364(4) . ?
C5A C6A 1.378(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(4) . ?
C13 H13 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.361(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(5) . ?
C7 H7 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.395(5) . ?
C7A H7A 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
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
V1A O1A C1A N1A 6.6(3) . . . . ?
V1A O1A C1A C9A -168.96(16) . . . . ?
V1A O2A C4A C3A 32.1(4) . . . . ?
V1A O2A C4A C5A -151.1(2) . . . . ?
V1A N2A N1A C1A -3.7(3) . . . . ?
V1A N2A C2A C3A -9.2(4) . . . . ?
V1A N3 C10 C9 -163.0(2) 2_646 . . . ?
V1A N3 C11 C12 165.2(3) 2_646 . . . ?
V1 O2 C4 C5 153.9(2) . . . . ?
V1 O2 C4 C3 -28.4(4) . . . . ?
V1 O1 C1 N1 0.0(4) . . . . ?
V1 O1 C1 C9 177.39(19) . . . . ?
V1 N2 N1 C1 -0.1(3) . . . . ?
V1 N2 C2 C3 10.5(5) . . . . ?
V1 N3A C10A C9A -176.25(19) . . . . ?
V1 N3A C11A C12A 178.3(2) . . . . ?
O1A V1A O2A C4A -75.0(3) . . . . ?
O1A V1A O4A C15A 76.4(4) . . . . ?
O2A V1A O4A C15A -127.1(3) . . . . ?
O2A C4A C5A O3A 1.0(4) . . . . ?
O2A C4A C5A C6A -179.8(3) . . . . ?
O2 V1 O4 C15 106.5(3) . . . . ?
O2 C4 C5 O3 -1.1(4) . . . . ?
O2 C4 C5 C6 177.0(3) . . . . ?
O2 C4 C3 C2 -1.4(5) . . . . ?
O2 C4 C3 C8 -176.3(3) . . . . ?
O4A V1A O2A C4A 162.4(2) . . . . ?
O1 V1 O2 C4 75.6(3) . . . . ?
O1 V1 O4 C15 -98.5(3) . . . . ?
O3 C5 C6 C7 178.0(3) . . . . ?
N2A V1A O2A C4A -38.8(2) . . . . ?
N2A V1A O4A C15A 126.5(4) . . . . ?
N2A N1A C1A O1A -1.6(3) . . . . ?
N2A N1A C1A C9A 173.9(2) . . . . ?
O5A V1A O2A C4A 55.6(3) . . . . ?
O5A V1A O4A C15A -22.6(4) . . . . ?
O4 V1 O2 C4 -161.8(3) . . . . ?
N3 V1A O2A C4A -123.2(3) 2_656 . . . ?
N3 V1A O4A C15A 155.6(4) 2_656 . . . ?
N3 C11 C12 C13 -1.8(5) . . . . ?
N2 V1 O2 C4 34.1(3) . . . . ?
N2 V1 O4 C15 -144.0(3) . . . . ?
N2 N1 C1 O1 0.0(4) . . . . ?
N2 N1 C1 C9 -177.2(3) . . . . ?
N2 C2 C3 C4 7.6(5) . . . . ?
N2 C2 C3 C8 -177.5(3) . . . . ?
O3A C5A C6A C7A 179.7(3) . . . . ?
N3A V1 O2 C4 117.2(3) . . . . ?
N3A V1 O4 C15 -176.1(3) . . . . ?
N3A C11A C12A C13A -0.8(5) . . . . ?
O5 V1 O2 C4 -57.2(3) . . . . ?
O5 V1 O4 C15 2.6(3) . . . . ?
N1 N2 C2 C3 -174.1(3) . . . . ?
N1A N2A C2A C3A 175.5(2) . . . . ?
C10 N3 C11 C12 1.4(5) . . . . ?
C10 C9 C1 O1 165.8(3) . . . . ?
C10 C9 C1 N1 -16.7(5) . . . . ?
C10 C9 C13 C12 0.1(5) . . . . ?
C9A C13A C12A C11A -1.1(4) . . . . ?
C10A N3A C11A C12A 0.8(4) . . . . ?
C10A C9A C1A O1A -2.8(4) . . . . ?
C10A C9A C1A N1A -178.6(2) . . . . ?
C10A C9A C13A C12A 2.9(4) . . . . ?
C1A C9A C10A N3A 173.5(2) . . . . ?
C1A C9A C13A C12A -173.7(3) . . . . ?
C3A C4A C5A O3A 177.9(3) . . . . ?
C3A C4A C5A C6A -2.9(4) . . . . ?
C3A C8A C7A C6A -2.4(5) . . . . ?
C1 C9 C10 N3 177.6(3) . . . . ?
C1 C9 C13 C12 -178.0(3) . . . . ?
C2A N2A N1A C1A 172.1(2) . . . . ?
C2A C3A C4A O2A 2.7(4) . . . . ?
C2A C3A C4A C5A -174.1(3) . . . . ?
C2A C3A C8A C7A 176.7(3) . . . . ?
C4A C3A C2A N2A -11.5(4) . . . . ?
C4A C3A C8A C7A 0.0(4) . . . . ?
C4A C5A C6A C7A 0.6(5) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C4 C3 C8 C7 -1.2(5) . . . . ?
C13A C9A C10A N3A -3.1(4) . . . . ?
C13A C9A C1A O1A 173.7(2) . . . . ?
C13A C9A C1A N1A -2.1(4) . . . . ?
C11A N3A C10A C9A 1.3(4) . . . . ?
C2 N2 N1 C1 -176.0(3) . . . . ?
C2 C3 C8 C7 -176.2(3) . . . . ?
C11 N3 C10 C9 -0.2(4) . . . . ?
C11 C12 C13 C9 1.0(5) . . . . ?
C5 C4 C3 C2 176.3(3) . . . . ?
C5 C4 C3 C8 1.4(5) . . . . ?
C5 C6 C7 C8 0.1(5) . . . . ?
C3 C4 C5 O3 -178.9(3) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C3 C8 C7 C6 0.5(5) . . . . ?
C8A C3A C2A N2A 171.9(3) . . . . ?
C8A C3A C4A O2A 179.4(3) . . . . ?
C8A C3A C4A C5A 2.6(4) . . . . ?
C5A C6A C7A C8A 2.1(5) . . . . ?
C13 C9 C10 N3 -0.5(5) . . . . ?
C13 C9 C1 O1 -16.2(4) . . . . ?
C13 C9 C1 N1 161.3(3) . . . . ?
C14 O3 C5 C4 -174.6(3) . . . . ?
C14 O3 C5 C6 7.5(5) . . . . ?
C14A O3A C5A C4A -175.5(4) . . . . ?
C14A O3A C5A C6A 5.3(5) . . . . ?
