#------------------------------------------------------------------------------
#$Date: 2024-05-05 22:42:11 +0200 (Sun 05 de May de 2024) $
#$Revision: 291708 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/15/1571560.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_1571560
loop_
_publ_author_name
'Hasegawa, Kyoko'
'Muto, Masahiro'
'Hamada, Masanobu'
'Yamada, Yasunori'
'Tokii, Tadashi'
'Koikawa, Masayuki'
_publ_section_title
;
 Syntheses, Structures, and Electrochemical Properties of Metallacyclic
 Oxidovanadium(V) Complexes with Asymmetric Multidentate Linking Ligands.
;
_journal_issue                   8
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              1700
_journal_paper_doi               10.3390/molecules29081700
_journal_volume                  29
_journal_year                    2024
_chemical_formula_moiety         'C26 H28 N3 O6 V'
_chemical_formula_sum            'C26 H28 N3 O6 V'
_chemical_formula_weight         529.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.705(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.978(3)
_cell_length_b                   7.5880(14)
_cell_length_c                   28.042(5)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    301
_cell_measurement_theta_max      12.22
_cell_measurement_theta_min      10.19
_cell_volume                     2495.7(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control (Rigaku, 1998)'
_computing_data_reduction        'MSC/AFC Diffractometer Control'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      301
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.2359
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            5577
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.530
_diffrn_standards_decay_%        -0.977
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1104.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5478
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.2748
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1633P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.3181
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1828
_reflns_number_total             5478
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            Complex4.cif
_cod_data_source_block           (HNEt3)[VO2(L5-H)]
_cod_original_cell_volume        2495.7(8)
_cod_database_code               1571560
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
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 0.82837(10) 0.90390(18) 0.39205(4) 0.0481(4) Uani 1 1 d . U . . .
O1 O 0.9685(4) 0.9034(7) 0.37142(18) 0.0586(13) Uani 1 1 d . U . . .
O2 O 0.7258(4) 0.7461(7) 0.41653(18) 0.0550(14) Uani 1 1 d . U . . .
O3 O 0.6474(4) 0.4686(7) 0.56085(18) 0.0535(13) Uani 1 1 d . U . . .
O4 O 0.8752(6) 0.3849(10) 0.6944(2) 0.078(2) Uani 1 1 d . U . . .
H12 H 0.887(6) 0.404(11) 0.669(3) 0.05(2) Uiso 1 1 d . . . . .
O5 O 0.7481(4) 0.9124(8) 0.33708(17) 0.0596(14) Uani 1 1 d . U . . .
O6 O 0.8195(4) 1.0984(7) 0.4157(2) 0.0633(14) Uani 1 1 d . U . . .
N1 N 0.9347(5) 0.7827(8) 0.4573(2) 0.0445(14) Uani 1 1 d . U . . .
N2 N 0.8281(5) 0.4891(8) 0.6018(2) 0.0496(15) Uani 1 1 d . U . . .
N3 N 0.6869(7) 0.2834(9) 0.3286(3) 0.073(2) Uani 1 1 d . U . . .
H28 H 0.715372 0.167533 0.340823 0.087 Uiso 1 1 calc R U . . .
C1 C 1.0746(6) 0.9417(9) 0.3949(3) 0.0497(17) Uani 1 1 d . U . . .
C2 C 1.1480(7) 1.0190(11) 0.3690(3) 0.061(2) Uani 1 1 d . U . . .
H1 H 1.122474 1.046860 0.336300 0.073 Uiso 1 1 calc R U . . .
C3 C 1.2594(7) 1.0553(11) 0.3915(3) 0.064(2) Uani 1 1 d . U . . .
H2 H 1.307929 1.109860 0.374020 0.077 Uiso 1 1 calc R U . . .
C4 C 1.2989(7) 1.0111(11) 0.4395(3) 0.062(2) Uani 1 1 d . U . . .
H3 H 1.374016 1.035604 0.454388 0.074 Uiso 1 1 calc R U . . .
C5 C 1.2281(6) 0.9314(10) 0.4655(3) 0.0509(18) Uani 1 1 d . U . . .
H4 H 1.255548 0.900138 0.497789 0.061 Uiso 1 1 calc R U . . .
C6 C 1.1130(6) 0.8961(9) 0.4434(2) 0.0416(15) Uani 1 1 d . U . . .
C7 C 1.0431(6) 0.8129(10) 0.4722(3) 0.0475(17) Uani 1 1 d . U . . .
H5 H 1.077001 0.777936 0.503554 0.057 Uiso 1 1 calc R U . . .
C8 C 0.8687(6) 0.6956(9) 0.4863(3) 0.0420(16) Uani 1 1 d . U . . .
C9 C 0.7522(6) 0.6829(10) 0.4613(3) 0.0495(18) Uani 1 1 d . U . . .
C10 C 0.6707(6) 0.6043(11) 0.4841(3) 0.0512(18) Uani 1 1 d . U . . .
H6 H 0.594423 0.594876 0.468768 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7100(6) 0.5429(10) 0.5299(3) 0.0463(16) Uani 1 1 d . U . . .
C12 C 0.8236(6) 0.5569(9) 0.5551(3) 0.0437(16) Uani 1 1 d . U . . .
C13 C 0.9039(6) 0.6334(9) 0.5339(3) 0.0442(16) Uani 1 1 d . U . . .
H7 H 0.979180 0.644017 0.550411 0.053 Uiso 1 1 calc R U . . .
C14 C 0.7249(6) 0.4385(10) 0.6038(3) 0.0452(16) Uani 1 1 d . U . . .
C15 C 0.6865(7) 0.3599(9) 0.6438(3) 0.0490(17) Uani 1 1 d . U . . .
C16 C 0.5740(7) 0.2985(10) 0.6401(3) 0.0525(18) Uani 1 1 d . U . . .
H8 H 0.522186 0.310434 0.610675 0.063 Uiso 1 1 calc R U . . .
C17 C 0.5397(7) 0.2220(11) 0.6786(3) 0.064(2) Uani 1 1 d . U . . .
H9 H 0.465027 0.182400 0.675335 0.077 Uiso 1 1 calc R U . . .
C18 C 0.6152(9) 0.2033(13) 0.7223(3) 0.077(3) Uani 1 1 d . U . . .
H10 H 0.591057 0.154885 0.748917 0.092 Uiso 1 1 calc R U . . .
C19 C 0.7293(8) 0.2578(13) 0.7266(3) 0.074(3) Uani 1 1 d . U . . .
H11 H 0.781569 0.241058 0.755643 0.089 Uiso 1 1 calc R U . . .
C20 C 0.7624(7) 0.3347(11) 0.6880(3) 0.0552(19) Uani 1 1 d . U . . .
C21 C 0.7933(14) 0.4111(15) 0.3368(5) 0.127(4) Uani 1 1 d . U . . .
H13 H 0.768596 0.526988 0.324294 0.153 Uiso 1 1 calc R U . . .
H14 H 0.823442 0.422413 0.371442 0.153 Uiso 1 1 calc R U . . .
C22 C 0.8811(13) 0.351(3) 0.3137(9) 0.216(10) Uani 1 1 d . U . . .
H15 H 0.943453 0.433197 0.319780 0.259 Uiso 1 1 calc R U . . .
H16 H 0.907156 0.237654 0.326385 0.259 Uiso 1 1 calc R U . . .
H17 H 0.852302 0.342245 0.279230 0.259 Uiso 1 1 calc R U . . .
C23 C 0.6355(9) 0.2603(15) 0.2767(4) 0.093(3) Uani 1 1 d . U . . .
H18 H 0.580080 0.165546 0.273626 0.112 Uiso 1 1 calc R U . . .
H19 H 0.694632 0.224143 0.259729 0.112 Uiso 1 1 calc R U . . .
C24 C 0.5782(11) 0.4199(18) 0.2523(4) 0.117(4) Uani 1 1 d . U . . .
H20 H 0.547097 0.393662 0.218735 0.141 Uiso 1 1 calc R U . . .
H21 H 0.517871 0.455082 0.268161 0.141 Uiso 1 1 calc R U . . .
H22 H 0.632619 0.513780 0.254240 0.141 Uiso 1 1 calc R U . . .
C25 C 0.6190(16) 0.345(2) 0.3601(6) 0.156(6) Uani 1 1 d . U . . .
H23 H 0.670047 0.395401 0.388214 0.187 Uiso 1 1 calc R U . . .
H24 H 0.573844 0.442081 0.343742 0.187 Uiso 1 1 calc R U . . .
C26 C 0.5450(10) 0.2339(19) 0.3777(8) 0.181(8) Uani 1 1 d . U . . .
H25 H 0.505762 0.298615 0.398663 0.217 Uiso 1 1 calc R U . . .
H26 H 0.490608 0.186431 0.350834 0.217 Uiso 1 1 calc R U . . .
H27 H 0.587447 0.139442 0.395600 0.217 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
V V 0.3005 0.5294
;
International Tables for Crystallography
(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
O6 V1 O5 105.8(3) . . ?
O6 V1 O1 105.2(3) . . ?
O5 V1 O1 95.7(2) . . ?
O6 V1 O2 108.5(3) . . ?
O5 V1 O2 93.7(2) . . ?
O1 V1 O2 140.9(2) . . ?
O6 V1 N1 96.6(2) . . ?
O5 V1 N1 157.4(3) . . ?
O1 V1 N1 81.6(2) . . ?
O2 V1 N1 75.5(2) . . ?
C1 O1 V1 131.7(5) . . ?
C9 O2 V1 120.9(4) . . ?
C11 O3 C14 105.2(5) . . ?
C20 O4 H12 106(6) . . ?
C7 N1 C8 122.6(6) . . ?
C7 N1 V1 124.3(5) . . ?
C8 N1 V1 112.1(4) . . ?
C14 N2 C12 106.9(6) . . ?
C25 N3 C23 119.1(10) . . ?
C25 N3 C21 104.8(11) . . ?
C23 N3 C21 112.4(9) . . ?
C25 N3 H28 106.6 . . ?
C23 N3 H28 106.6 . . ?
C21 N3 H28 106.6 . . ?
O1 C1 C2 118.4(7) . . ?
O1 C1 C6 121.3(7) . . ?
C2 C1 C6 120.1(7) . . ?
C1 C2 C3 120.2(8) . . ?
C1 C2 H1 119.9 . . ?
C3 C2 H1 119.9 . . ?
C4 C3 C2 120.4(8) . . ?
C4 C3 H2 119.8 . . ?
C2 C3 H2 119.8 . . ?
C5 C4 C3 120.1(8) . . ?
C5 C4 H3 119.9 . . ?
C3 C4 H3 119.9 . . ?
C4 C5 C6 120.4(7) . . ?
C4 C5 H4 119.8 . . ?
C6 C5 H4 119.8 . . ?
C1 C6 C5 118.6(7) . . ?
C1 C6 C7 123.4(6) . . ?
C5 C6 C7 118.0(7) . . ?
N1 C7 C6 124.0(7) . . ?
N1 C7 H5 118.0 . . ?
C6 C7 H5 118.0 . . ?
C13 C8 N1 127.8(6) . . ?
C13 C8 C9 121.3(7) . . ?
N1 C8 C9 110.8(6) . . ?
O2 C9 C10 122.2(6) . . ?
O2 C9 C8 117.5(7) . . ?
C10 C9 C8 120.3(7) . . ?
C11 C10 C9 115.9(7) . . ?
C11 C10 H6 122.0 . . ?
C9 C10 H6 122.0 . . ?
C10 C11 O3 127.4(7) . . ?
C10 C11 C12 124.4(7) . . ?
O3 C11 C12 108.1(6) . . ?
C13 C12 N2 132.1(6) . . ?
C13 C12 C11 120.8(7) . . ?
N2 C12 C11 107.0(7) . . ?
C12 C13 C8 117.3(6) . . ?
C12 C13 H7 121.4 . . ?
C8 C13 H7 121.4 . . ?
N2 C14 O3 112.9(6) . . ?
N2 C14 C15 127.9(7) . . ?
O3 C14 C15 119.2(7) . . ?
C20 C15 C16 117.5(8) . . ?
C20 C15 C14 120.1(7) . . ?
C16 C15 C14 122.4(7) . . ?
C17 C16 C15 121.4(8) . . ?
C17 C16 H8 119.3 . . ?
C15 C16 H8 119.3 . . ?
C16 C17 C18 120.1(8) . . ?
C16 C17 H9 120.0 . . ?
C18 C17 H9 120.0 . . ?
C17 C18 C19 119.9(8) . . ?
C17 C18 H10 120.1 . . ?
C19 C18 H10 120.1 . . ?
C20 C19 C18 119.5(8) . . ?
C20 C19 H11 120.3 . . ?
C18 C19 H11 120.3 . . ?
C19 C20 O4 116.8(8) . . ?
C19 C20 C15 121.7(8) . . ?
O4 C20 C15 121.6(7) . . ?
C22 C21 N3 112.9(12) . . ?
C22 C21 H13 109.0 . . ?
N3 C21 H13 109.0 . . ?
C22 C21 H14 109.0 . . ?
N3 C21 H14 109.0 . . ?
H13 C21 H14 107.8 . . ?
C21 C22 H15 109.5 . . ?
C21 C22 H16 109.5 . . ?
H15 C22 H16 109.5 . . ?
C21 C22 H17 109.5 . . ?
H15 C22 H17 109.5 . . ?
H16 C22 H17 109.5 . . ?
N3 C23 C24 114.8(9) . . ?
N3 C23 H18 108.6 . . ?
C24 C23 H18 108.6 . . ?
N3 C23 H19 108.6 . . ?
C24 C23 H19 108.6 . . ?
H18 C23 H19 107.5 . . ?
C23 C24 H20 109.5 . . ?
C23 C24 H21 109.5 . . ?
H20 C24 H21 109.5 . . ?
C23 C24 H22 109.5 . . ?
H20 C24 H22 109.5 . . ?
H21 C24 H22 109.5 . . ?
C26 C25 N3 120.9(14) . . ?
C26 C25 H23 107.1 . . ?
N3 C25 H23 107.1 . . ?
C26 C25 H24 107.1 . . ?
N3 C25 H24 107.1 . . ?
H23 C25 H24 106.8 . . ?
C25 C26 H25 109.5 . . ?
C25 C26 H26 109.5 . . ?
H25 C26 H26 109.5 . . ?
C25 C26 H27 109.5 . . ?
H25 C26 H27 109.5 . . ?
H26 C26 H27 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 O6 1.630(6) . ?
V1 O5 1.644(5) . ?
V1 O1 1.884(5) . ?
V1 O2 1.939(5) . ?
V1 N1 2.206(6) . ?
O1 C1 1.339(9) . ?
O2 C9 1.320(8) . ?
O3 C11 1.377(9) . ?
O3 C14 1.382(8) . ?
O4 C20 1.380(10) . ?
O4 H12 0.77(7) . ?
N1 C7 1.301(9) . ?
N1 C8 1.409(9) . ?
N2 C14 1.306(9) . ?
N2 C12 1.399(9) . ?
N3 C25 1.399(14) . ?
N3 C23 1.470(11) . ?
N3 C21 1.580(15) . ?
N3 H28 0.9800 . ?
C1 C2 1.379(11) . ?
C1 C6 1.389(10) . ?
C2 C3 1.383(11) . ?
C2 H1 0.9300 . ?
C3 C4 1.376(11) . ?
C3 H2 0.9300 . ?
C4 C5 1.365(11) . ?
C4 H3 0.9300 . ?
C5 C6 1.418(9) . ?
C5 H4 0.9300 . ?
C6 C7 1.422(10) . ?
C7 H5 0.9300 . ?
C8 C13 1.399(9) . ?
C8 C9 1.432(9) . ?
C9 C10 1.404(10) . ?
C10 C11 1.358(10) . ?
C10 H6 0.9300 . ?
C11 C12 1.403(9) . ?
C12 C13 1.359(10) . ?
C13 H7 0.9300 . ?
C14 C15 1.426(10) . ?
C15 C20 1.393(10) . ?
C15 C16 1.409(11) . ?
C16 C17 1.361(11) . ?
C16 H8 0.9300 . ?
C17 C18 1.375(12) . ?
C17 H9 0.9300 . ?
C18 C19 1.409(13) . ?
C18 H10 0.9300 . ?
C19 C20 1.358(11) . ?
C19 H11 0.9300 . ?
C21 C22 1.42(2) . ?
C21 H13 0.9700 . ?
C21 H14 0.9700 . ?
C22 H15 0.9600 . ?
C22 H16 0.9600 . ?
C22 H17 0.9600 . ?
C23 C24 1.489(15) . ?
C23 H18 0.9700 . ?
C23 H19 0.9700 . ?
C24 H20 0.9600 . ?
C24 H21 0.9600 . ?
C24 H22 0.9600 . ?
C25 C26 1.386(18) . ?
C25 H23 0.9700 . ?
C25 H24 0.9700 . ?
C26 H25 0.9600 . ?
C26 H26 0.9600 . ?
C26 H27 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H12 N2 . . . 2.663(9) 0.771 1.976 148.2 no
N3 H28 O5 . . 1_545 2.907(9) 0.980 1.982 156.4 no
N3 H28 O6 . . 1_545 2.982(9) 0.980 2.275 128.1 no
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
O6 V1 O1 C1 52.7(7) . . . . ?
O5 V1 O1 C1 160.8(6) . . . . ?
O2 V1 O1 C1 -96.2(7) . . . . ?
N1 V1 O1 C1 -41.9(6) . . . . ?
V1 O1 C1 C2 -146.4(6) . . . . ?
V1 O1 C1 C6 37.3(10) . . . . ?
O1 C1 C2 C3 -177.8(7) . . . . ?
C6 C1 C2 C3 -1.5(12) . . . . ?
C1 C2 C3 C4 1.5(13) . . . . ?
C2 C3 C4 C5 -0.2(13) . . . . ?
C3 C4 C5 C6 -1.0(12) . . . . ?
O1 C1 C6 C5 176.5(6) . . . . ?
C2 C1 C6 C5 0.3(10) . . . . ?
O1 C1 C6 C7 -2.5(11) . . . . ?
C2 C1 C6 C7 -178.7(7) . . . . ?
C4 C5 C6 C1 1.0(10) . . . . ?
C4 C5 C6 C7 -180.0(7) . . . . ?
C8 N1 C7 C6 178.2(7) . . . . ?
V1 N1 C7 C6 -14.3(10) . . . . ?
C1 C6 C7 N1 -5.2(12) . . . . ?
C5 C6 C7 N1 175.8(7) . . . . ?
C7 N1 C8 C13 1.9(11) . . . . ?
V1 N1 C8 C13 -167.0(6) . . . . ?
C7 N1 C8 C9 179.0(7) . . . . ?
V1 N1 C8 C9 10.1(7) . . . . ?
V1 O2 C9 C10 164.4(6) . . . . ?
V1 O2 C9 C8 -16.1(9) . . . . ?
C13 C8 C9 O2 179.4(7) . . . . ?
N1 C8 C9 O2 2.1(9) . . . . ?
C13 C8 C9 C10 -1.1(11) . . . . ?
N1 C8 C9 C10 -178.4(7) . . . . ?
O2 C9 C10 C11 179.1(7) . . . . ?
C8 C9 C10 C11 -0.3(11) . . . . ?
C9 C10 C11 O3 176.7(7) . . . . ?
C9 C10 C11 C12 1.3(11) . . . . ?
C14 O3 C11 C10 -176.3(7) . . . . ?
C14 O3 C11 C12 -0.4(7) . . . . ?
C14 N2 C12 C13 176.9(8) . . . . ?
C14 N2 C12 C11 0.2(8) . . . . ?
C10 C11 C12 C13 -1.0(11) . . . . ?
O3 C11 C12 C13 -177.1(6) . . . . ?
C10 C11 C12 N2 176.2(7) . . . . ?
O3 C11 C12 N2 0.1(8) . . . . ?
N2 C12 C13 C8 -176.8(7) . . . . ?
C11 C12 C13 C8 -0.5(10) . . . . ?
N1 C8 C13 C12 178.3(7) . . . . ?
C9 C8 C13 C12 1.5(10) . . . . ?
C12 N2 C14 O3 -0.5(8) . . . . ?
C12 N2 C14 C15 179.6(7) . . . . ?
C11 O3 C14 N2 0.5(8) . . . . ?
C11 O3 C14 C15 -179.6(6) . . . . ?
N2 C14 C15 C20 2.3(12) . . . . ?
O3 C14 C15 C20 -177.5(6) . . . . ?
N2 C14 C15 C16 -174.9(7) . . . . ?
O3 C14 C15 C16 5.2(11) . . . . ?
C20 C15 C16 C17 1.9(11) . . . . ?
C14 C15 C16 C17 179.2(7) . . . . ?
C15 C16 C17 C18 0.0(13) . . . . ?
C16 C17 C18 C19 -2.3(14) . . . . ?
C17 C18 C19 C20 2.6(15) . . . . ?
C18 C19 C20 O4 -179.9(8) . . . . ?
C18 C19 C20 C15 -0.7(14) . . . . ?
C16 C15 C20 C19 -1.5(12) . . . . ?
C14 C15 C20 C19 -178.9(8) . . . . ?
C16 C15 C20 O4 177.7(7) . . . . ?
C14 C15 C20 O4 0.3(12) . . . . ?
C25 N3 C21 C22 170.1(13) . . . . ?
C23 N3 C21 C22 -59.1(15) . . . . ?
C25 N3 C23 C24 54.7(15) . . . . ?
C21 N3 C23 C24 -68.4(12) . . . . ?
C23 N3 C25 C26 79.1(18) . . . . ?
C21 N3 C25 C26 -154.2(16) . . . . ?
