#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016102.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_7016102
loop_
_publ_author_name
'Maurya, Mannar R.'
'Bisht, Manisha'
'Kumar, Amit'
'Kuznetsov, Maxim L.'
'Avecilla, Fernando'
'Pessoa, João Costa'
_publ_section_title
;
 Synthesis, characterization, reactivity and catalytic activity of
 oxidovanadium(iv), oxidovanadium(v) and dioxidovanadium(v) complexes
 of benzimidazole modified ligands.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6968
_journal_page_last               6983
_journal_paper_doi               10.1039/c1dt10261c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C22 H24 N4 O5 V, C H4 O'
_chemical_formula_sum            'C23 H28 N4 O6 V'
_chemical_formula_weight         507.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.840(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9158(8)
_cell_length_b                   16.1483(12)
_cell_length_c                   12.7891(9)
_cell_measurement_temperature    153(2)
_cell_volume                     2424.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART Apex CCD'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39550
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.9560
_exptl_absorpt_correction_T_min  0.8948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       0.0160(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0763P)²+0.4317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                6009
_reflns_number_total             7395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10261c.txt
_cod_data_source_block           ups22mrm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7016102
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.63466(2) 0.120104(16) 0.89759(2) 0.01329(9) Uani 1 1 d . . .
O1 O 0.52960(10) 0.14819(7) 0.95499(9) 0.0174(2) Uani 1 1 d . . .
N1 N 0.75595(11) -0.19725(8) 0.91132(11) 0.0174(3) Uani 1 1 d . . .
C1 C 0.67488(13) -0.05949(9) 0.90277(12) 0.0152(3) Uani 1 1 d . . .
O1W O 0.84373(12) -0.34384(9) 1.00133(12) 0.0303(3) Uani 1 1 d . . .
H1O H 0.823(3) -0.300(2) 0.982(3) 0.058(9) Uiso 1 1 d . . .
C1W C 0.9453(2) -0.33566(19) 1.0724(3) 0.0744(11) Uani 1 1 d . . .
H1W1 H 0.9885 -0.2905 1.0508 0.112 Uiso 1 1 calc R . .
H1W2 H 0.9885 -0.3859 1.0734 0.112 Uiso 1 1 calc R . .
H1W3 H 0.9291 -0.3249 1.1422 0.112 Uiso 1 1 calc R . .
O2 O 0.66323(10) 0.00801(7) 0.95579(9) 0.0169(2) Uani 1 1 d . . .
N2 N 0.54253(11) 0.06414(8) 0.76393(10) 0.0155(3) Uani 1 1 d . . .
C2 C 0.73209(13) -0.12806(9) 0.95925(13) 0.0159(3) Uani 1 1 d . . .
O3 O 0.76902(10) 0.09347(7) 0.81001(9) 0.0184(2) Uani 1 1 d . . .
N3 N 0.60994(13) 0.31742(9) 0.67104(12) 0.0198(3) Uani 1 1 d . . .
H3N H 0.587(2) 0.3328(18) 0.610(2) 0.051(8) Uiso 1 1 d . . .
C3 C 0.72177(13) -0.20423(10) 0.80449(13) 0.0178(3) Uani 1 1 d . . .
H3 H 0.7425(17) -0.2527(14) 0.7730(18) 0.025(5) Uiso 1 1 d . . .
O4 O 0.76200(10) 0.15773(7) 1.00814(9) 0.0176(2) Uani 1 1 d . . .
N4 N 0.63266(11) 0.23308(8) 0.81041(10) 0.0159(3) Uani 1 1 d . . .
C4 C 0.65837(13) -0.14502(10) 0.74366(12) 0.0162(3) Uani 1 1 d . . .
C5 C 0.63306(13) -0.07072(9) 0.79323(12) 0.0157(3) Uani 1 1 d . . .
O5 O 0.65053(12) -0.09573(8) 0.56184(10) 0.0222(3) Uani 1 1 d . . .
H5 H 0.711(2) -0.1045(14) 0.544(2) 0.027(6) Uiso 1 1 d . . .
C6 C 0.76605(15) -0.12148(10) 1.07712(13) 0.0189(3) Uani 1 1 d . . .
H6C H 0.805(2) -0.0694(16) 1.094(2) 0.036(6) Uiso 1 1 d . . .
H6B H 0.809(2) -0.1692(16) 1.106(2) 0.037(6) Uiso 1 1 d . . .
H6A H 0.7009(18) -0.1193(11) 1.1059(17) 0.014(5) Uiso 1 1 d . . .
C7 C 0.61756(15) -0.15997(10) 0.62679(13) 0.0198(3) Uani 1 1 d . . .
H7B H 0.5366(19) -0.1628(14) 0.6130(17) 0.024(5) Uiso 1 1 d . . .
H7A H 0.6471(18) -0.2155(14) 0.6096(17) 0.024(5) Uiso 1 1 d . . .
C8 C 0.55859(13) -0.00993(10) 0.73299(12) 0.0162(3) Uani 1 1 d . . .
H8 H 0.5178(16) -0.0272(12) 0.6610(15) 0.014(5) Uiso 1 1 d . . .
C9 C 0.46174(14) 0.11573(10) 0.69245(13) 0.0179(3) Uani 1 1 d . . .
H9B H 0.4147(17) 0.0816(12) 0.6381(16) 0.015(5) Uiso 1 1 d . . .
H9A H 0.4109(17) 0.1420(12) 0.7335(16) 0.014(5) Uiso 1 1 d . . .
C10 C 0.52570(15) 0.17858(10) 0.63624(13) 0.0200(3) Uani 1 1 d . . .
H10B H 0.465(2) 0.2100(15) 0.583(2) 0.034(6) Uiso 1 1 d . . .
H10A H 0.5752(19) 0.1487(15) 0.5959(18) 0.026(5) Uiso 1 1 d . . .
C11 C 0.59002(13) 0.24170(10) 0.70772(12) 0.0171(3) Uani 1 1 d . . .
C12 C 0.67009(14) 0.36235(10) 0.75310(13) 0.0192(3) Uani 1 1 d . . .
C13 C 0.71202(16) 0.44314(11) 0.75750(16) 0.0251(4) Uani 1 1 d . . .
H13 H 0.700(2) 0.4774(15) 0.6992(19) 0.032(6) Uiso 1 1 d . . .
C14 C 0.76552(16) 0.47087(11) 0.85589(17) 0.0271(4) Uani 1 1 d . . .
H14 H 0.798(2) 0.5266(16) 0.8659(19) 0.037(6) Uiso 1 1 d . . .
C15 C 0.77508(16) 0.42034(11) 0.94598(16) 0.0259(4) Uani 1 1 d . . .
H15 H 0.8121(19) 0.4436(14) 1.0111(18) 0.026(6) Uiso 1 1 d . . .
C16 C 0.73537(15) 0.33928(11) 0.94125(14) 0.0209(3) Uani 1 1 d . . .
H16 H 0.7445(18) 0.3072(13) 1.0012(18) 0.022(5) Uiso 1 1 d . . .
C17 C 0.68321(13) 0.30979(10) 0.84193(12) 0.0165(3) Uani 1 1 d . . .
C18 C 0.93376(17) 0.17028(15) 1.12830(16) 0.0300(4) Uani 1 1 d . . .
H18C H 0.901(2) 0.1452(16) 1.183(2) 0.037(6) Uiso 1 1 d . . .
H18B H 1.010(2) 0.1575(17) 1.138(2) 0.042(7) Uiso 1 1 d . . .
H18A H 0.926(2) 0.2285(19) 1.133(2) 0.052(8) Uiso 1 1 d . . .
C19 C 0.86838(14) 0.14069(11) 1.02345(13) 0.0201(3) Uani 1 1 d . . .
C20 C 0.92432(16) 0.10042(13) 0.95143(15) 0.0277(4) Uani 1 1 d . . .
H20 H 1.010(2) 0.0854(16) 0.972(2) 0.038(7) Uiso 1 1 d . . .
C21 C 0.87248(14) 0.08085(11) 0.84701(14) 0.0228(3) Uani 1 1 d . . .
C22 C 0.94261(18) 0.04419(17) 0.77072(18) 0.0404(5) Uani 1 1 d . . .
H22A H 0.8983 0.0034 0.7272 0.061 Uiso 1 1 calc R . .
H22B H 1.0096 0.0186 0.8099 0.061 Uiso 1 1 calc R . .
H22C H 0.9646 0.0872 0.7265 0.061 Uiso 1 1 calc R . .
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
O1 V1 O2 100.58(5) . . ?
O1 V1 O4 98.48(5) . . ?
O2 V1 O4 87.15(5) . . ?
O1 V1 N2 98.87(6) . . ?
O2 V1 N2 86.78(5) . . ?
O4 V1 N2 162.40(5) . . ?
O1 V1 N4 93.26(6) . . ?
O2 V1 N4 166.02(5) . . ?
O4 V1 N4 92.83(5) . . ?
N2 V1 N4 89.13(5) . . ?
O1 V1 O3 173.95(5) . . ?
O2 V1 O3 85.22(5) . . ?
O4 V1 O3 83.42(5) . . ?
N2 V1 O3 79.61(5) . . ?
N4 V1 O3 80.89(5) . . ?
C2 N1 C3 118.80(14) . . ?
O2 C1 C5 124.81(14) . . ?
O2 C1 C2 117.95(13) . . ?
C5 C1 C2 117.23(14) . . ?
C1W O1W H1O 109(2) . . ?
O1W C1W H1W1 109.5 . . ?
O1W C1W H1W2 109.5 . . ?
H1W1 C1W H1W2 109.5 . . ?
O1W C1W H1W3 109.5 . . ?
H1W1 C1W H1W3 109.5 . . ?
H1W2 C1W H1W3 109.5 . . ?
C1 O2 V1 126.89(10) . . ?
C8 N2 C9 116.93(13) . . ?
C8 N2 V1 125.02(11) . . ?
C9 N2 V1 117.66(10) . . ?
N1 C2 C1 122.64(14) . . ?
N1 C2 C6 118.84(14) . . ?
C1 C2 C6 118.52(14) . . ?
C21 O3 V1 127.26(11) . . ?
C11 N3 C12 108.30(14) . . ?
C11 N3 H3N 124(2) . . ?
C12 N3 H3N 128(2) . . ?
N1 C3 C4 123.46(15) . . ?
N1 C3 H3 116.6(14) . . ?
C4 C3 H3 120.0(14) . . ?
C19 O4 V1 131.33(11) . . ?
C11 N4 C17 105.26(13) . . ?
C11 N4 V1 124.90(11) . . ?
C17 N4 V1 129.55(10) . . ?
C3 C4 C5 118.39(14) . . ?
C3 C4 C7 120.13(14) . . ?
C5 C4 C7 121.49(14) . . ?
C4 C5 C1 119.11(14) . . ?
C4 C5 C8 119.57(14) . . ?
C1 C5 C8 121.19(14) . . ?
C7 O5 H5 112.6(17) . . ?
C2 C6 H6C 108.6(15) . . ?
C2 C6 H6B 111.0(15) . . ?
H6C C6 H6B 114(2) . . ?
C2 C6 H6A 107.8(13) . . ?
H6C C6 H6A 106.6(19) . . ?
H6B C6 H6A 108(2) . . ?
O5 C7 C4 112.72(13) . . ?
O5 C7 H7B 107.3(13) . . ?
C4 C7 H7B 109.6(13) . . ?
O5 C7 H7A 112.4(12) . . ?
C4 C7 H7A 107.1(12) . . ?
H7B C7 H7A 107.5(18) . . ?
N2 C8 C5 125.13(14) . . ?
N2 C8 H8 117.8(11) . . ?
C5 C8 H8 117.0(11) . . ?
N2 C9 C10 110.16(13) . . ?
N2 C9 H9B 110.8(11) . . ?
C10 C9 H9B 108.1(12) . . ?
N2 C9 H9A 108.5(12) . . ?
C10 C9 H9A 112.0(12) . . ?
H9B C9 H9A 107.2(16) . . ?
C11 C10 C9 114.38(13) . . ?
C11 C10 H10B 107.2(14) . . ?
C9 C10 H10B 106.8(14) . . ?
C11 C10 H10A 111.6(14) . . ?
C9 C10 H10A 108.5(14) . . ?
H10B C10 H10A 108.1(19) . . ?
N4 C11 N3 112.23(14) . . ?
N4 C11 C10 127.06(15) . . ?
N3 C11 C10 120.70(14) . . ?
N3 C12 C13 131.44(16) . . ?
N3 C12 C17 105.68(14) . . ?
C13 C12 C17 122.88(16) . . ?
C14 C13 C12 116.44(17) . . ?
C14 C13 H13 121.6(15) . . ?
C12 C13 H13 121.8(15) . . ?
C13 C14 C15 121.30(16) . . ?
C13 C14 H14 121.7(15) . . ?
C15 C14 H14 117.0(15) . . ?
C16 C15 C14 122.26(17) . . ?
C16 C15 H15 120.9(14) . . ?
C14 C15 H15 116.8(14) . . ?
C15 C16 C17 117.09(16) . . ?
C15 C16 H16 120.4(14) . . ?
C17 C16 H16 122.5(14) . . ?
C16 C17 C12 119.95(15) . . ?
C16 C17 N4 131.48(15) . . ?
C12 C17 N4 108.50(14) . . ?
C19 C18 H18C 107.9(16) . . ?
C19 C18 H18B 113.4(17) . . ?
H18C C18 H18B 109(2) . . ?
C19 C18 H18A 109.1(18) . . ?
H18C C18 H18A 109(2) . . ?
H18B C18 H18A 109(2) . . ?
O4 C19 C20 125.11(16) . . ?
O4 C19 C18 114.55(16) . . ?
C20 C19 C18 120.32(16) . . ?
C19 C20 C21 123.50(16) . . ?
C19 C20 H20 120.0(14) . . ?
C21 C20 H20 116.5(14) . . ?
O3 C21 C20 124.24(16) . . ?
O3 C21 C22 115.80(16) . . ?
C20 C21 C22 119.95(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 1.6204(12) . ?
V1 O2 1.9647(11) . ?
V1 O4 1.9841(11) . ?
V1 N2 2.0743(13) . ?
V1 N4 2.1362(13) . ?
V1 O3 2.1484(12) . ?
N1 C2 1.328(2) . ?
N1 C3 1.362(2) . ?
C1 O2 1.3036(18) . ?
C1 C5 1.416(2) . ?
C1 C2 1.430(2) . ?
O1W C1W 1.391(3) . ?
O1W H1O 0.79(3) . ?
C1W H1W1 0.9600 . ?
C1W H1W2 0.9600 . ?
C1W H1W3 0.9600 . ?
N2 C8 1.284(2) . ?
N2 C9 1.468(2) . ?
C2 C6 1.496(2) . ?
O3 C21 1.259(2) . ?
N3 C11 1.345(2) . ?
N3 C12 1.373(2) . ?
N3 H3N 0.82(3) . ?
C3 C4 1.374(2) . ?
C3 H3 0.93(2) . ?
O4 C19 1.279(2) . ?
N4 C11 1.332(2) . ?
N4 C17 1.406(2) . ?
C4 C5 1.413(2) . ?
C4 C7 1.510(2) . ?
C5 C8 1.453(2) . ?
O5 C7 1.425(2) . ?
O5 H5 0.81(3) . ?
C6 H6C 0.97(3) . ?
C6 H6B 0.96(3) . ?
C6 H6A 0.91(2) . ?
C7 H7B 0.95(2) . ?
C7 H7A 1.00(2) . ?
C8 H8 1.005(19) . ?
C9 C10 1.521(2) . ?
C9 H9B 0.98(2) . ?
C9 H9A 0.97(2) . ?
C10 C11 1.491(2) . ?
C10 H10B 1.04(2) . ?
C10 H10A 0.98(2) . ?
C12 C13 1.395(2) . ?
C12 C17 1.405(2) . ?
C13 C14 1.384(3) . ?
C13 H13 0.92(2) . ?
C14 C15 1.400(3) . ?
C14 H14 0.98(3) . ?
C15 C16 1.390(3) . ?
C15 H15 0.95(2) . ?
C16 C17 1.399(2) . ?
C16 H16 0.92(2) . ?
C18 C19 1.509(2) . ?
C18 H18C 0.95(3) . ?
C18 H18B 0.92(3) . ?
C18 H18A 0.95(3) . ?
C19 C20 1.388(3) . ?
C20 C21 1.408(3) . ?
C20 H20 1.04(3) . ?
C21 C22 1.510(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
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
O1W H1O N1 0.79(3) 1.98(3) 2.7589(19) 171(3) .
N3 H3N O1 0.82(3) 2.01(3) 2.8205(18) 171(3) 4_565
O5 H5 O1W 0.81(3) 1.94(3) 2.731(2) 165(2) 4
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
C5 C1 O2 V1 -22.1(2) . . . . ?
C2 C1 O2 V1 159.18(11) . . . . ?
O1 V1 O2 C1 131.28(13) . . . . ?
O4 V1 O2 C1 -130.61(13) . . . . ?
N2 V1 O2 C1 32.85(13) . . . . ?
N4 V1 O2 C1 -40.3(3) . . . . ?
O3 V1 O2 C1 -46.98(12) . . . . ?
O1 V1 N2 C8 -126.30(13) . . . . ?
O2 V1 N2 C8 -26.09(13) . . . . ?
O4 V1 N2 C8 43.9(2) . . . . ?
N4 V1 N2 C8 140.54(13) . . . . ?
O3 V1 N2 C8 59.64(13) . . . . ?
O1 V1 N2 C9 61.07(12) . . . . ?
O2 V1 N2 C9 161.28(11) . . . . ?
O4 V1 N2 C9 -128.73(16) . . . . ?
N4 V1 N2 C9 -32.10(11) . . . . ?
O3 V1 N2 C9 -112.99(11) . . . . ?
C3 N1 C2 C1 -1.9(2) . . . . ?
C3 N1 C2 C6 177.91(14) . . . . ?
O2 C1 C2 N1 -174.78(14) . . . . ?
C5 C1 C2 N1 6.4(2) . . . . ?
O2 C1 C2 C6 5.4(2) . . . . ?
C5 C1 C2 C6 -173.45(14) . . . . ?
O2 V1 O3 C21 -64.92(14) . . . . ?
O4 V1 O3 C21 22.75(14) . . . . ?
N2 V1 O3 C21 -152.51(15) . . . . ?
N4 V1 O3 C21 116.70(15) . . . . ?
C2 N1 C3 C4 -3.5(2) . . . . ?
O1 V1 O4 C19 164.48(14) . . . . ?
O2 V1 O4 C19 64.20(14) . . . . ?
N2 V1 O4 C19 -5.7(3) . . . . ?
N4 V1 O4 C19 -101.80(14) . . . . ?
O3 V1 O4 C19 -21.31(14) . . . . ?
O1 V1 N4 C11 -103.48(13) . . . . ?
O2 V1 N4 C11 68.3(3) . . . . ?
O4 V1 N4 C11 157.85(13) . . . . ?
N2 V1 N4 C11 -4.64(13) . . . . ?
O3 V1 N4 C11 74.98(13) . . . . ?
O1 V1 N4 C17 83.56(13) . . . . ?
O2 V1 N4 C17 -104.7(2) . . . . ?
O4 V1 N4 C17 -15.11(13) . . . . ?
N2 V1 N4 C17 -177.60(13) . . . . ?
O3 V1 N4 C17 -97.98(13) . . . . ?
N1 C3 C4 C5 4.0(2) . . . . ?
N1 C3 C4 C7 -176.09(15) . . . . ?
C3 C4 C5 C1 0.8(2) . . . . ?
C7 C4 C5 C1 -179.11(14) . . . . ?
C3 C4 C5 C8 -175.04(14) . . . . ?
C7 C4 C5 C8 5.0(2) . . . . ?
O2 C1 C5 C4 175.63(14) . . . . ?
C2 C1 C5 C4 -5.6(2) . . . . ?
O2 C1 C5 C8 -8.6(2) . . . . ?
C2 C1 C5 C8 170.15(14) . . . . ?
C3 C4 C7 O5 -125.44(16) . . . . ?
C5 C4 C7 O5 54.5(2) . . . . ?
C9 N2 C8 C5 -178.68(14) . . . . ?
V1 N2 C8 C5 8.6(2) . . . . ?
C4 C5 C8 N2 -169.39(15) . . . . ?
C1 C5 C8 N2 14.8(2) . . . . ?
C8 N2 C9 C10 -104.28(16) . . . . ?
V1 N2 C9 C10 68.96(15) . . . . ?
N2 C9 C10 C11 -65.85(18) . . . . ?
C17 N4 C11 N3 0.43(18) . . . . ?
V1 N4 C11 N3 -173.95(11) . . . . ?
C17 N4 C11 C10 -178.94(15) . . . . ?
V1 N4 C11 C10 6.7(2) . . . . ?
C12 N3 C11 N4 0.48(19) . . . . ?
C12 N3 C11 C10 179.90(14) . . . . ?
C9 C10 C11 N4 27.1(2) . . . . ?
C9 C10 C11 N3 -152.21(15) . . . . ?
C11 N3 C12 C13 179.76(18) . . . . ?
C11 N3 C12 C17 -1.17(18) . . . . ?
N3 C12 C13 C14 177.13(17) . . . . ?
C17 C12 C13 C14 -1.8(3) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 C16 2.3(3) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C15 C16 C17 C12 -1.7(2) . . . . ?
C15 C16 C17 N4 -178.47(16) . . . . ?
N3 C12 C17 C16 -175.97(15) . . . . ?
C13 C12 C17 C16 3.2(2) . . . . ?
N3 C12 C17 N4 1.44(17) . . . . ?
C13 C12 C17 N4 -179.39(15) . . . . ?
C11 N4 C17 C16 175.85(17) . . . . ?
V1 N4 C17 C16 -10.1(3) . . . . ?
C11 N4 C17 C12 -1.16(17) . . . . ?
V1 N4 C17 C12 172.86(11) . . . . ?
V1 O4 C19 C20 12.1(3) . . . . ?
V1 O4 C19 C18 -169.53(13) . . . . ?
O4 C19 C20 C21 7.0(3) . . . . ?
C18 C19 C20 C21 -171.29(19) . . . . ?
V1 O3 C21 C20 -15.3(3) . . . . ?
V1 O3 C21 C22 166.25(14) . . . . ?
C19 C20 C21 O3 -4.2(3) . . . . ?
C19 C20 C21 C22 174.3(2) . . . . ?
