#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:51:26 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 266075 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/67/7706788.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_7706788
loop_
_publ_author_name
'Janas, Zofia'
'Jezierska, Julia'
'Ozarowski, Andrew'
'Bieńko, Alina'
'Lis, Tadeusz'
'Jezierski, Adam'
'Krawczyk, Marta'
_publ_section_title
;
 Investigation of vanadium(III) and vanadium(IV) compounds supported by
 the linear diaminebis(phenolate) ligands: correlation between structures
 and magnetic properties.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5184
_journal_page_last               5196
_journal_paper_doi               10.1039/d0dt04302h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C22 H30 N2 O3 V'
_chemical_formula_weight         421.42
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-04-15 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.00(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.376(5)
_cell_length_b                   11.010(3)
_cell_length_c                   15.427(6)
_cell_measurement_reflns_used    25764
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      37
_cell_measurement_theta_min      2
_cell_volume                     2091.3(14)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type
;
Kuma KM4 diffractometer with a CCD detector
;
_diffrn_measurement_method       w/
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34826
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         36.945
_diffrn_reflns_theta_min         2.869
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a
multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            VIOLET
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.530
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         10167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0951P)²+0.2060P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8559
_reflns_number_total             10167
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04302h2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7706786--7706791.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706788
_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_min   0.754
_shelx_estimated_absorpt_t_max   0.825
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
V V 0.56409(2) 0.61098(2) 0.67611(2) 0.01264(5) Uani 1 1 d . . . . .
O2 O 0.62759(6) 0.70675(7) 0.75720(6) 0.02074(14) Uani 1 1 d . . . . .
O1 O 0.41215(6) 0.63967(7) 0.62046(5) 0.01666(12) Uani 1 1 d . . . . .
C1 C 0.33201(8) 0.61407(8) 0.64853(7) 0.01472(15) Uani 1 1 d . . . . .
C2 C 0.24144(8) 0.69192(9) 0.62260(7) 0.01725(16) Uani 1 1 d . . . . .
C3 C 0.15665(8) 0.66104(10) 0.64978(7) 0.01983(17) Uani 1 1 d . . . . .
H3 H 0.0951 0.7129 0.6318 0.024 Uiso 1 1 calc R U . . .
C4 C 0.15847(8) 0.55733(11) 0.70216(7) 0.02040(18) Uani 1 1 d . . . . .
C5 C 0.24785(8) 0.48010(10) 0.72538(7) 0.01908(17) Uani 1 1 d . . . . .
H5 H 0.2507 0.4084 0.7605 0.023 Uiso 1 1 calc R U . . .
C6 C 0.33295(7) 0.50652(9) 0.69782(6) 0.01538(15) Uani 1 1 d . . . . .
C7 C 0.42218(7) 0.41657(8) 0.71199(7) 0.01546(15) Uani 1 1 d . . . . .
H7A H 0.4126 0.3468 0.7485 0.019 Uiso 1 1 calc R U . . .
H7B H 0.4158 0.3857 0.6497 0.019 Uiso 1 1 calc R U . . .
N1 N 0.53352(6) 0.46775(7) 0.76217(5) 0.01396(13) Uani 1 1 d . . . . .
C8 C 0.54332(9) 0.51479(10) 0.85586(7) 0.02063(18) Uani 1 1 d . . . . .
H8A H 0.4910 0.5807 0.8469 0.031 Uiso 1 1 calc R U . . .
H8B H 0.6171 0.5455 0.8903 0.031 Uiso 1 1 calc R U . . .
H8C H 0.5283 0.4491 0.8919 0.031 Uiso 1 1 calc R U . . .
C9 C 0.61471(8) 0.36898(9) 0.77676(7) 0.01784(16) Uani 1 1 d . . . . .
H9A H 0.5840 0.2907 0.7864 0.021 Uiso 1 1 calc R U . . .
H9B H 0.6806 0.3863 0.8337 0.021 Uiso 1 1 calc R U . . .
C10 C 0.64428(8) 0.36005(9) 0.69171(7) 0.01711(16) Uani 1 1 d . . . . .
H10A H 0.7013 0.2977 0.7029 0.021 Uiso 1 1 calc R U . . .
H10B H 0.5797 0.3356 0.6358 0.021 Uiso 1 1 calc R U . . .
N2 N 0.68468(6) 0.48063(7) 0.67435(6) 0.01377(13) Uani 1 1 d . . . . .
C11 C 0.79257(8) 0.50861(9) 0.74955(7) 0.01884(16) Uani 1 1 d . . . . .
H11A H 0.7842 0.5232 0.8090 0.028 Uiso 1 1 calc R U . . .
H11B H 0.8228 0.5812 0.7321 0.028 Uiso 1 1 calc R U . . .
H11C H 0.8417 0.4398 0.7570 0.028 Uiso 1 1 calc R U . . .
C12 C 0.69816(8) 0.47087(8) 0.58234(7) 0.01706(16) Uani 1 1 d . . . . .
H12A H 0.7587 0.4144 0.5902 0.020 Uiso 1 1 calc R U . . .
H12B H 0.6312 0.4358 0.5345 0.020 Uiso 1 1 calc R U . . .
C13 C 0.64718(8) 0.68559(8) 0.53558(6) 0.01563(15) Uani 1 1 d . . . . .
C14 C 0.66074(8) 0.79630(9) 0.49569(7) 0.01688(16) Uani 1 1 d . . . . .
C15 C 0.74609(9) 0.80783(9) 0.46610(7) 0.01934(17) Uani 1 1 d . . . . .
H15 H 0.7546 0.8821 0.4384 0.023 Uiso 1 1 calc R U . . .
C16 C 0.81972(8) 0.71376(10) 0.47583(7) 0.01928(17) Uani 1 1 d . . . . .
C17 C 0.80622(9) 0.60555(9) 0.51693(7) 0.01846(17) Uani 1 1 d . . . . .
H17 H 0.8560 0.5408 0.5248 0.022 Uiso 1 1 calc R U . . .
C18 C 0.72081(8) 0.59044(9) 0.54685(7) 0.01646(15) Uani 1 1 d . . . . .
C19 C 0.06555(9) 0.52764(14) 0.73097(9) 0.0284(2) Uani 1 1 d . . . . .
H19A H 0.0762 0.5697 0.7899 0.043 Uiso 1 1 calc R U . . .
H19B H 0.0632 0.4398 0.7402 0.043 Uiso 1 1 calc R U . . .
H19C H -0.0030 0.5542 0.6815 0.043 Uiso 1 1 calc R U . . .
C20 C 0.90823(10) 0.72879(12) 0.43889(8) 0.0262(2) Uani 1 1 d . . . . .
H20A H 0.8754 0.7420 0.3707 0.039 Uiso 1 1 calc R U . . .
H20B H 0.9532 0.6554 0.4526 0.039 Uiso 1 1 calc R U . . .
H20C H 0.9535 0.7988 0.4694 0.039 Uiso 1 1 calc R U . . .
C21 C 0.58073(10) 0.89722(9) 0.48435(8) 0.0231(2) Uani 1 1 d . . . . .
H21A H 0.6096 0.9733 0.4705 0.035 Uiso 1 1 calc R U . . .
H21B H 0.5687 0.9063 0.5427 0.035 Uiso 1 1 calc R U . . .
H21C H 0.5118 0.8778 0.4324 0.035 Uiso 1 1 calc R U . . .
C22 C 0.23672(10) 0.80208(10) 0.56343(8) 0.0238(2) Uani 1 1 d . . . . .
H22A H 0.1748 0.8528 0.5593 0.036 Uiso 1 1 calc R U . . .
H22B H 0.2282 0.7764 0.5001 0.036 Uiso 1 1 calc R U . . .
H22C H 0.3040 0.8488 0.5924 0.036 Uiso 1 1 calc R U . . .
O3 O 0.56039(6) 0.67051(7) 0.55778(5) 0.01891(13) Uani 1 1 d . . . . .
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
O2 V O1 113.00(5) . . ?
O2 V O3 109.04(5) . . ?
O1 V O3 83.57(5) . . ?
O2 V N2 105.99(5) . . ?
O1 V N2 140.81(3) . . ?
O3 V N2 87.54(4) . . ?
O2 V N1 99.63(5) . . ?
O1 V N1 88.49(4) . . ?
O3 V N1 151.13(3) . . ?
N2 V N1 81.23(4) . . ?
C1 O1 V 132.24(7) . . ?
O1 C1 C6 121.04(8) . . ?
O1 C1 C2 119.37(9) . . ?
C6 C1 C2 119.44(9) . . ?
C3 C2 C1 118.43(9) . . ?
C3 C2 C22 122.15(9) . . ?
C1 C2 C22 119.37(9) . . ?
C4 C3 C2 122.78(9) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 117.87(9) . . ?
C3 C4 C19 121.21(10) . . ?
C5 C4 C19 120.91(11) . . ?
C6 C5 C4 121.00(10) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 120.39(9) . . ?
C5 C6 C7 121.09(9) . . ?
C1 C6 C7 118.29(8) . . ?
N1 C7 C6 113.68(8) . . ?
N1 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 N1 C8 108.90(8) . . ?
C9 N1 C7 108.84(8) . . ?
C8 N1 C7 108.98(8) . . ?
C9 N1 V 108.52(6) . . ?
C8 N1 V 111.66(6) . . ?
C7 N1 V 109.88(6) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 109.77(8) . . ?
N1 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C9 109.40(8) . . ?
N2 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C11 N2 C10 110.62(8) . . ?
C11 N2 C12 108.26(8) . . ?
C10 N2 C12 106.89(7) . . ?
C11 N2 V 110.67(6) . . ?
C10 N2 V 105.23(6) . . ?
C12 N2 V 115.07(6) . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C12 N2 113.42(8) . . ?
C18 C12 H12A 108.9 . . ?
N2 C12 H12A 108.9 . . ?
C18 C12 H12B 108.9 . . ?
N2 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O3 C13 C18 120.77(8) . . ?
O3 C13 C14 119.34(9) . . ?
C18 C13 C14 119.79(9) . . ?
C15 C14 C13 118.99(9) . . ?
C15 C14 C21 122.14(9) . . ?
C13 C14 C21 118.85(9) . . ?
C14 C15 C16 122.12(9) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C17 C16 C15 118.14(9) . . ?
C17 C16 C20 121.68(10) . . ?
C15 C16 C20 120.14(10) . . ?
C16 C17 C18 121.28(9) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 119.67(9) . . ?
C17 C18 C12 122.12(9) . . ?
C13 C18 C12 117.94(9) . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 O3 V 125.48(7) . . ?
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
V O2 1.6025(9) . ?
V O1 1.8983(12) . ?
V O3 1.9219(10) . ?
V N2 2.1672(9) . ?
V N1 2.2003(9) . ?
O1 C1 1.3337(12) . ?
C1 C6 1.4046(13) . ?
C1 C2 1.4084(14) . ?
C2 C3 1.3962(15) . ?
C2 C22 1.5044(15) . ?
C3 C4 1.3935(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.3950(15) . ?
C4 C19 1.5103(15) . ?
C5 C6 1.3927(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.4997(14) . ?
C7 N1 1.4946(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N1 C9 1.4906(13) . ?
N1 C8 1.4921(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5142(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.4964(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N2 C11 1.4882(15) . ?
N2 C12 1.5031(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C18 1.5014(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O3 1.3428(13) . ?
C13 C18 1.4013(14) . ?
C13 C14 1.4087(13) . ?
C14 C15 1.3911(15) . ?
C14 C21 1.5048(15) . ?
C15 C16 1.3963(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.3941(15) . ?
C16 C20 1.5104(15) . ?
C17 C18 1.3992(15) . ?
C17 H17 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10A O2 0.99 2.35 3.3018(16) 161.2 2_646
C12 H12B O1 0.99 2.38 3.1366(18) 132.8 3_666
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
O2 V O1 C1 -79.09(10) . . . . ?
O3 V O1 C1 172.93(9) . . . . ?
N2 V O1 C1 94.86(10) . . . . ?
N1 V O1 C1 20.74(9) . . . . ?
V O1 C1 C6 -35.98(14) . . . . ?
V O1 C1 C2 148.49(8) . . . . ?
O1 C1 C2 C3 177.67(9) . . . . ?
C6 C1 C2 C3 2.07(14) . . . . ?
O1 C1 C2 C22 0.26(14) . . . . ?
C6 C1 C2 C22 -175.34(9) . . . . ?
C1 C2 C3 C4 0.68(15) . . . . ?
C22 C2 C3 C4 178.01(10) . . . . ?
C2 C3 C4 C5 -2.02(16) . . . . ?
C2 C3 C4 C19 179.43(10) . . . . ?
C3 C4 C5 C6 0.60(15) . . . . ?
C19 C4 C5 C6 179.15(10) . . . . ?
C4 C5 C6 C1 2.12(15) . . . . ?
C4 C5 C6 C7 -172.27(9) . . . . ?
O1 C1 C6 C5 -178.99(9) . . . . ?
C2 C1 C6 C5 -3.46(14) . . . . ?
O1 C1 C6 C7 -4.44(14) . . . . ?
C2 C1 C6 C7 171.08(9) . . . . ?
C5 C6 C7 N1 -127.84(10) . . . . ?
C1 C6 C7 N1 57.66(12) . . . . ?
C6 C7 N1 C9 176.95(7) . . . . ?
C6 C7 N1 C8 58.30(10) . . . . ?
C6 C7 N1 V -64.34(9) . . . . ?
C8 N1 C9 C10 -153.74(8) . . . . ?
C7 N1 C9 C10 87.57(10) . . . . ?
V N1 C9 C10 -31.99(9) . . . . ?
N1 C9 C10 N2 56.20(10) . . . . ?
C9 C10 N2 C11 69.87(10) . . . . ?
C9 C10 N2 C12 -172.48(8) . . . . ?
C9 C10 N2 V -49.69(9) . . . . ?
C11 N2 C12 C18 -70.27(10) . . . . ?
C10 N2 C12 C18 170.54(8) . . . . ?
V N2 C12 C18 54.11(10) . . . . ?
O3 C13 C14 C15 -175.01(9) . . . . ?
C18 C13 C14 C15 1.51(14) . . . . ?
O3 C13 C14 C21 3.53(14) . . . . ?
C18 C13 C14 C21 -179.95(9) . . . . ?
C13 C14 C15 C16 -0.89(15) . . . . ?
C21 C14 C15 C16 -179.38(10) . . . . ?
C14 C15 C16 C17 -0.19(15) . . . . ?
C14 C15 C16 C20 177.42(10) . . . . ?
C15 C16 C17 C18 0.68(15) . . . . ?
C20 C16 C17 C18 -176.89(10) . . . . ?
C16 C17 C18 C13 -0.07(15) . . . . ?
C16 C17 C18 C12 173.77(10) . . . . ?
O3 C13 C18 C17 175.43(9) . . . . ?
C14 C13 C18 C17 -1.04(15) . . . . ?
O3 C13 C18 C12 1.33(14) . . . . ?
C14 C13 C18 C12 -175.14(9) . . . . ?
N2 C12 C18 C17 130.66(10) . . . . ?
N2 C12 C18 C13 -55.40(12) . . . . ?
C18 C13 O3 V 52.52(12) . . . . ?
C14 C13 O3 V -130.99(8) . . . . ?
