#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/84/2218444.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2218444
loop_
_publ_author_name
'Wang, Cheng'
'Yuan, Ji-Hong'
'Xie, Gang'
'Yu, Ming-Juan'
'Li, Jing'
_publ_section_title
{2,2'-[Ethylenebis(nitrilomethylidyne)]diphenolato-κ⁴O,N,N',O'}oxidovanadium(IV)
_journal_coeditor_code           HY2124
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m775
_journal_page_last               m776
_journal_paper_doi               10.1107/S1600536808010611
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[V (C16 H14 N2 O2) O]'
_chemical_formula_moiety         'C16 H14 N2 O3 V'
_chemical_formula_sum            'C16 H14 N2 O3 V'
_chemical_formula_weight         333.23
_chemical_name_systematic
;
{2,2'-[Ethylenebis(nitrilomethylidyne)]diphenolato-
κ⁴O,N,N',O'}oxidovanadium(IV)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.648(3)
_cell_length_b                   6.8085(14)
_cell_length_c                   15.952(3)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1467.0(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14358
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9299
_exptl_absorpt_correction_T_min  0.8090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.435
_refine_ls_abs_structure_details 'Flack (1983), 2456 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0582P)²+0.1081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                4561
_reflns_number_total             6102
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2124.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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_cell_volume        1466.9(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2218444
_cod_database_fobs_code          2218444
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
V V1 0.27998(4) 0.86758(8) 0.08474(3) 0.04713(15) Uani d . 1
V V2 0.73287(4) 0.88060(8) 0.57991(3) 0.04920(15) Uani d . 1
N N1 0.2175(2) 1.1335(4) 0.04608(19) 0.0488(7) Uani d . 1
N N2 0.3847(2) 1.0619(4) 0.14130(17) 0.0510(7) Uani d . 1
N N3 0.6545(3) 1.1035(4) 0.62647(19) 0.0596(8) Uani d . 1
N N4 0.7996(3) 1.1273(4) 0.5380(2) 0.0683(9) Uani d . 1
O O1 0.2286(2) 0.7938(4) 0.16192(18) 0.0759(8) Uani d . 1
O O2 0.8039(3) 0.7978(4) 0.65914(19) 0.0841(9) Uani d . 1
O O3 0.20463(17) 0.7577(3) -0.01603(15) 0.0507(6) Uani d . 1
O O4 0.38881(19) 0.7014(3) 0.06653(15) 0.0565(6) Uani d . 1
O O5 0.61179(19) 0.7339(3) 0.56339(14) 0.0555(6) Uani d . 1
O O6 0.7688(2) 0.7514(4) 0.48130(16) 0.0598(6) Uani d . 1
C C1 0.1221(3) 0.8198(5) -0.0612(2) 0.0455(8) Uani d . 1
C C2 0.0694(3) 0.6938(6) -0.1214(2) 0.0602(10) Uani d . 1
H H2 0.0934 0.5679 -0.1283 0.072 Uiso calc R 1
C C3 -0.0166(3) 0.7526(7) -0.1700(3) 0.0677(11) Uani d . 1
H H3 -0.0504 0.6651 -0.2086 0.081 Uiso calc R 1
C C4 -0.0541(3) 0.9403(6) -0.1627(2) 0.0618(10) Uani d . 1
H H4 -0.1125 0.9790 -0.1959 0.074 Uiso calc R 1
C C5 -0.0043(3) 1.0658(6) -0.1062(2) 0.0565(9) Uani d . 1
H H5 -0.0292 1.1917 -0.1011 0.068 Uiso calc R 1
C C6 0.0835(3) 1.0116(5) -0.0554(2) 0.0465(8) Uani d . 1
C C7 0.1371(3) 1.1600(5) -0.0042(2) 0.0508(8) Uani d . 1
H H7 0.1111 1.2865 -0.0079 0.061 Uiso calc R 1
C C8 0.2716(3) 1.3091(5) 0.0809(2) 0.0613(10) Uani d . 1
H H8A 0.2253 1.4092 0.0937 0.074 Uiso calc R 1
H H8B 0.3107 1.3622 0.0401 0.074 Uiso calc R 1
C C9 0.3379(3) 1.2495(5) 0.1604(3) 0.0655(10) Uani d . 1
H H9A 0.3879 1.3491 0.1764 0.079 Uiso calc R 1
H H9B 0.2996 1.2324 0.2067 0.079 Uiso calc R 1
C C10 0.4778(3) 1.0407(5) 0.1580(2) 0.0556(9) Uani d . 1
H H10 0.5143 1.1453 0.1836 0.067 Uiso calc R 1
C C11 0.5313(3) 0.8654(7) 0.13993(19) 0.0540(7) Uani d . 1
C C12 0.6340(3) 0.8573(8) 0.1668(2) 0.0697(10) Uani d . 1
H H12 0.6657 0.9654 0.1942 0.084 Uiso calc R 1
C C13 0.6879(3) 0.6955(8) 0.1537(3) 0.0760(13) Uani d . 1
H H13 0.7557 0.6931 0.1720 0.091 Uiso calc R 1
C C14 0.6415(3) 0.5350(7) 0.1133(2) 0.0702(12) Uani d . 1
H H14 0.6780 0.4227 0.1058 0.084 Uiso calc R 1
C C15 0.5407(3) 0.5390(6) 0.0837(2) 0.0584(9) Uani d . 1
H H15 0.5109 0.4309 0.0549 0.070 Uiso calc R 1
C C16 0.4833(3) 0.7039(5) 0.0967(2) 0.0515(8) Uani d . 1
C C17 0.5307(3) 0.7501(5) 0.5992(2) 0.0506(8) Uani d . 1
C C18 0.4647(3) 0.5918(7) 0.5952(2) 0.0599(9) Uani d . 1
H H18 0.4790 0.4774 0.5675 0.072 Uiso calc R 1
C C19 0.3798(3) 0.6014(8) 0.6310(2) 0.0695(11) Uani d . 1
H H19 0.3383 0.4926 0.6283 0.083 Uiso calc R 1
C C20 0.3545(3) 0.7698(8) 0.6711(3) 0.0798(13) Uani d . 1
H H20 0.2964 0.7748 0.6952 0.096 Uiso calc R 1
C C21 0.4155(3) 0.9279(7) 0.6749(2) 0.0707(12) Uani d . 1
H H21 0.3975 1.0427 0.7004 0.085 Uiso calc R 1
C C22 0.5057(3) 0.9226(5) 0.6412(2) 0.0561(9) Uani d . 1
C C23 0.5682(4) 1.0928(6) 0.6496(2) 0.0658(11) Uani d . 1
H H23 0.5445 1.2043 0.6738 0.079 Uiso calc R 1
C C24 0.7116(5) 1.2892(6) 0.6381(3) 0.0991(19) Uani d D 1
H H24A 0.6669 1.3988 0.6419 0.119 Uiso calc R 1
H H24B 0.7578 1.2838 0.6903 0.119 Uiso calc R 1
C C25 0.7656(5) 1.3167(7) 0.5658(4) 0.119(2) Uani d D 1
H H25A 0.7226 1.3786 0.5196 0.143 Uiso calc R 1
H H25B 0.8220 1.4023 0.5819 0.143 Uiso calc R 1
C C26 0.8629(4) 1.1322(6) 0.4880(3) 0.0761(12) Uani d . 1
H H26 0.8954 1.2507 0.4828 0.091 Uiso calc R 1
C C27 0.8889(3) 0.9717(6) 0.4386(3) 0.0642(11) Uani d . 1
C C28 0.9623(4) 0.9992(9) 0.3841(3) 0.0943(16) Uani d . 1
H H28 0.9960 1.1180 0.3849 0.113 Uiso calc R 1
C C29 0.9831(4) 0.8558(12) 0.3318(3) 0.1094(19) Uani d . 1
H H29 1.0310 0.8764 0.2967 0.131 Uiso calc R 1
C C30 0.9342(4) 0.6780(9) 0.3294(3) 0.0943(16) Uani d . 1
H H30 0.9491 0.5799 0.2927 0.113 Uiso calc R 1
C C31 0.8646(3) 0.6461(7) 0.3805(3) 0.0742(12) Uani d . 1
H H31 0.8327 0.5251 0.3785 0.089 Uiso calc R 1
C C32 0.8391(3) 0.7910(6) 0.4364(2) 0.0571(9) Uani d . 1
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_publ_flag
O1 V1 O4 111.65(15) y
O1 V1 O3 106.38(13) y
O4 V1 O3 88.68(10) y
O1 V1 N1 107.53(15) y
O4 V1 N1 140.24(11) y
O3 V1 N1 86.73(11) y
O1 V1 N2 102.72(13) y
O4 V1 N2 86.65(11) y
O3 V1 N2 150.17(11) y
N1 V1 N2 78.34(12) y
O2 V2 O5 109.95(15) y
O2 V2 O6 106.92(15) y
O5 V2 O6 88.01(11) y
O2 V2 N3 105.39(15) y
O5 V2 N3 87.24(12) y
O6 V2 N3 147.00(12) y
O2 V2 N4 107.48(17) y
O5 V2 N4 142.21(13) y
O6 V2 N4 86.06(13) y
N3 V2 N4 78.04(14) y
C7 N1 C8 117.5(3) ?
C7 N1 V1 126.5(2) ?
C8 N1 V1 115.9(2) ?
C10 N2 C9 120.3(3) ?
C10 N2 V1 129.1(2) ?
C9 N2 V1 110.6(2) ?
C23 N3 C24 119.9(4) ?
C23 N3 V2 127.4(3) ?
C24 N3 V2 112.6(3) ?
C26 N4 C25 116.5(4) ?
C26 N4 V2 127.0(3) ?
C25 N4 V2 116.5(3) ?
C1 O3 V1 130.0(2) ?
C16 O4 V1 132.7(2) ?
C17 O5 V2 131.0(2) ?
C32 O6 V2 130.3(2) ?
O3 C1 C2 119.4(3) ?
O3 C1 C6 123.9(3) ?
C2 C1 C6 116.6(3) ?
C3 C2 C1 121.4(4) ?
C3 C2 H2 119.3 ?
C1 C2 H2 119.3 ?
C2 C3 C4 121.2(4) ?
C2 C3 H3 119.4 ?
C4 C3 H3 119.4 ?
C5 C4 C3 118.8(4) ?
C5 C4 H4 120.6 ?
C3 C4 H4 120.6 ?
C4 C5 C6 121.8(4) ?
C4 C5 H5 119.1 ?
C6 C5 H5 119.1 ?
C5 C6 C1 120.2(3) ?
C5 C6 C7 118.1(3) ?
C1 C6 C7 121.5(3) ?
N1 C7 C6 125.6(3) ?
N1 C7 H7 117.2 ?
C6 C7 H7 117.2 ?
N1 C8 C9 108.0(3) ?
N1 C8 H8A 110.1 ?
C9 C8 H8A 110.1 ?
N1 C8 H8B 110.1 ?
C9 C8 H8B 110.1 ?
H8A C8 H8B 108.4 ?
N2 C9 C8 106.5(3) ?
N2 C9 H9A 110.4 ?
C8 C9 H9A 110.4 ?
N2 C9 H9B 110.4 ?
C8 C9 H9B 110.4 ?
H9A C9 H9B 108.6 ?
N2 C10 C11 124.8(3) ?
N2 C10 H10 117.6 ?
C11 C10 H10 117.6 ?
C12 C11 C16 119.4(4) ?
C12 C11 C10 118.7(4) ?
C16 C11 C10 121.9(3) ?
C13 C12 C11 121.5(5) ?
C13 C12 H12 119.2 ?
C11 C12 H12 119.2 ?
C12 C13 C14 119.6(4) ?
C12 C13 H13 120.2 ?
C14 C13 H13 120.2 ?
C13 C14 C15 120.7(4) ?
C13 C14 H14 119.7 ?
C15 C14 H14 119.7 ?
C14 C15 C16 120.8(4) ?
C14 C15 H15 119.6 ?
C16 C15 H15 119.6 ?
O4 C16 C15 118.5(3) ?
O4 C16 C11 123.6(3) ?
C15 C16 C11 117.9(3) ?
O5 C17 C18 119.3(3) ?
O5 C17 C22 123.2(3) ?
C18 C17 C22 117.5(3) ?
C19 C18 C17 121.6(4) ?
C19 C18 H18 119.2 ?
C17 C18 H18 119.2 ?
C18 C19 C20 121.2(5) ?
C18 C19 H19 119.4 ?
C20 C19 H19 119.4 ?
C21 C20 C19 119.1(4) ?
C21 C20 H20 120.4 ?
C19 C20 H20 120.4 ?
C20 C21 C22 121.7(4) ?
C20 C21 H21 119.2 ?
C22 C21 H21 119.2 ?
C21 C22 C17 118.9(4) ?
C21 C22 C23 118.9(4) ?
C17 C22 C23 122.2(4) ?
N3 C23 C22 125.2(4) ?
N3 C23 H23 117.4 ?
C22 C23 H23 117.4 ?
C25 C24 N3 108.9(4) ?
C25 C24 H24A 109.9 ?
N3 C24 H24A 109.9 ?
C25 C24 H24B 109.9 ?
N3 C24 H24B 109.9 ?
H24A C24 H24B 108.3 ?
N4 C25 C24 110.1(4) ?
N4 C25 H25A 109.6 ?
C24 C25 H25A 109.6 ?
N4 C25 H25B 109.6 ?
C24 C25 H25B 109.6 ?
H25A C25 H25B 108.2 ?
N4 C26 C27 125.5(4) ?
N4 C26 H26 117.3 ?
C27 C26 H26 117.3 ?
C32 C27 C26 121.9(4) ?
C32 C27 C28 118.6(4) ?
C26 C27 C28 119.3(4) ?
C29 C28 C27 120.8(5) ?
C29 C28 H28 119.6 ?
C27 C28 H28 119.6 ?
C28 C29 C30 120.8(5) ?
C28 C29 H29 119.6 ?
C30 C29 H29 119.6 ?
C31 C30 C29 120.1(5) ?
C31 C30 H30 119.9 ?
C29 C30 H30 119.9 ?
C30 C31 C32 121.8(5) ?
C30 C31 H31 119.1 ?
C32 C31 H31 119.1 ?
O6 C32 C27 124.0(4) ?
O6 C32 C31 118.1(4) ?
C27 C32 C31 117.9(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
V1 O1 1.584(3) y
V1 O4 1.922(3) y
V1 O3 1.931(2) y
V1 N1 2.058(3) y
V1 N2 2.059(3) y
V2 O2 1.582(3) y
V2 O5 1.917(3) y
V2 O6 1.926(2) y
V2 N3 2.056(3) y
V2 N4 2.067(3) y
N1 C7 1.275(4) ?
N1 C8 1.472(4) ?
N2 C10 1.268(5) ?
N2 C9 1.480(5) ?
N3 C23 1.286(5) ?
N3 C24 1.482(5) ?
N4 C26 1.258(5) ?
N4 C25 1.461(6) ?
O3 C1 1.316(4) ?
O4 C16 1.311(4) ?
O5 C17 1.320(4) ?
O6 C32 1.305(5) ?
C1 C2 1.406(5) ?
C1 C6 1.416(5) ?
C2 C3 1.370(6) ?
C2 H2 0.9300 ?
C3 C4 1.388(6) ?
C3 H3 0.9300 ?
C4 C5 1.352(5) ?
C4 H4 0.9300 ?
C5 C6 1.396(5) ?
C5 H5 0.9300 ?
C6 C7 1.433(5) ?
C7 H7 0.9300 ?
C8 C9 1.504(5) ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 H9A 0.9700 ?
C9 H9B 0.9700 ?
C10 C11 1.450(6) ?
C10 H10 0.9300 ?
C11 C12 1.407(5) ?
C11 C16 1.408(5) ?
C12 C13 1.358(7) ?
C12 H12 0.9300 ?
C13 C14 1.376(7) ?
C13 H13 0.9300 ?
C14 C15 1.390(6) ?
C14 H14 0.9300 ?
C15 C16 1.401(5) ?
C15 H15 0.9300 ?
C17 C18 1.401(5) ?
C17 C22 1.418(5) ?
C18 C19 1.364(6) ?
C18 H18 0.9300 ?
C19 C20 1.381(7) ?
C19 H19 0.9300 ?
C20 C21 1.357(7) ?
C20 H20 0.9300 ?
C21 C22 1.412(5) ?
C21 H21 0.9300 ?
C22 C23 1.434(6) ?
C23 H23 0.9300 ?
C24 C25 1.468(6) ?
C24 H24A 0.9700 ?
C24 H24B 0.9700 ?
C25 H25A 0.9700 ?
C25 H25B 0.9700 ?
C26 C27 1.422(6) ?
C26 H26 0.9300 ?
C27 C32 1.404(6) ?
C27 C28 1.429(6) ?
C28 C29 1.341(8) ?
C28 H28 0.9300 ?
C29 C30 1.380(9) ?
C29 H29 0.9300 ?
C30 C31 1.355(6) ?
C30 H30 0.9300 ?
C31 C32 1.406(6) ?
C31 H31 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C8 H8B O4 1_565 0.97 2.55 3.139(3) 119 y
C14 H14 O3 2_645 0.93 2.56 3.364(3) 145 y
C24 H24B O1 2_656 0.97 2.34 3.178(3) 144 y
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
O1 V1 N1 C7 -83.8(3)
O4 V1 N1 C7 106.3(3)
O3 V1 N1 C7 22.3(3)
N2 V1 N1 C7 176.4(3)
O1 V1 N1 C8 95.8(3)
O4 V1 N1 C8 -74.1(3)
O3 V1 N1 C8 -158.1(3)
N2 V1 N1 C8 -4.1(3)
O1 V1 N2 C10 105.6(3)
O4 V1 N2 C10 -5.8(3)
O3 V1 N2 C10 -87.3(4)
N1 V1 N2 C10 -148.8(3)
O1 V1 N2 C9 -76.3(3)
O4 V1 N2 C9 172.3(2)
O3 V1 N2 C9 90.8(3)
N1 V1 N2 C9 29.3(2)
O2 V2 N3 C23 -95.3(4)
O5 V2 N3 C23 14.7(3)
O6 V2 N3 C23 96.7(4)
N4 V2 N3 C23 159.6(4)
O2 V2 N3 C24 80.4(3)
O5 V2 N3 C24 -169.7(3)
O6 V2 N3 C24 -87.6(4)
N4 V2 N3 C24 -24.7(3)
O2 V2 N4 C26 85.3(4)
O5 V2 N4 C26 -102.8(4)
O6 V2 N4 C26 -21.2(4)
N3 V2 N4 C26 -172.1(4)
O2 V2 N4 C25 -98.3(4)
O5 V2 N4 C25 73.6(5)
O6 V2 N4 C25 155.2(4)
N3 V2 N4 C25 4.3(4)
O1 V1 O3 C1 82.7(3)
O4 V1 O3 C1 -165.1(3)
N1 V1 O3 C1 -24.6(3)
N2 V1 O3 C1 -84.2(3)
O1 V1 O4 C16 -89.2(3)
O3 V1 O4 C16 163.7(3)
N1 V1 O4 C16 80.4(3)
N2 V1 O4 C16 13.2(3)
O2 V2 O5 C17 83.2(3)
O6 V2 O5 C17 -169.5(3)
N3 V2 O5 C17 -22.2(3)
N4 V2 O5 C17 -88.6(3)
O2 V2 O6 C32 -82.8(3)
O5 V2 O6 C32 166.9(3)
N3 V2 O6 C32 85.1(4)
N4 V2 O6 C32 24.2(3)
V1 O3 C1 C2 -166.4(2)
V1 O3 C1 C6 16.0(5)
O3 C1 C2 C3 -179.7(4)
C6 C1 C2 C3 -1.9(5)
C1 C2 C3 C4 1.1(7)
C2 C3 C4 C5 -0.1(6)
C3 C4 C5 C6 0.0(6)
C4 C5 C6 C1 -0.9(5)
C4 C5 C6 C7 173.3(3)
O3 C1 C6 C5 179.5(3)
C2 C1 C6 C5 1.8(5)
O3 C1 C6 C7 5.5(5)
C2 C1 C6 C7 -172.1(3)
C8 N1 C7 C6 168.6(3)
V1 N1 C7 C6 -11.8(5)
C5 C6 C7 N1 179.1(3)
C1 C6 C7 N1 -6.8(5)
C7 N1 C8 C9 158.5(3)
V1 N1 C8 C9 -21.1(4)
C10 N2 C9 C8 129.6(4)
V1 N2 C9 C8 -48.7(4)
N1 C8 C9 N2 43.8(4)
C9 N2 C10 C11 -178.4(3)
V1 N2 C10 C11 -0.5(5)
N2 C10 C11 C12 -175.9(3)
N2 C10 C11 C16 3.8(6)
C16 C11 C12 C13 -1.4(6)
C10 C11 C12 C13 178.4(4)
C11 C12 C13 C14 0.0(6)
C12 C13 C14 C15 1.8(6)
C13 C14 C15 C16 -2.1(6)
V1 O4 C16 C15 167.7(2)
V1 O4 C16 C11 -14.0(5)
C14 C15 C16 O4 179.1(3)
C14 C15 C16 C11 0.6(5)
C12 C11 C16 O4 -177.2(3)
C10 C11 C16 O4 3.0(5)
C12 C11 C16 C15 1.1(5)
C10 C11 C16 C15 -178.7(3)
V2 O5 C17 C18 -161.2(2)
V2 O5 C17 C22 19.7(5)
O5 C17 C18 C19 -179.8(3)
C22 C17 C18 C19 -0.7(5)
C17 C18 C19 C20 1.4(6)
C18 C19 C20 C21 -0.1(6)
C19 C20 C21 C22 -2.0(6)
C20 C21 C22 C17 2.7(5)
C20 C21 C22 C23 -178.1(4)
O5 C17 C22 C21 177.8(3)
C18 C17 C22 C21 -1.3(5)
O5 C17 C22 C23 -1.4(5)
C18 C17 C22 C23 179.5(3)
C24 N3 C23 C22 179.5(4)
V2 N3 C23 C22 -5.1(6)
C21 C22 C23 N3 175.6(4)
C17 C22 C23 N3 -5.2(6)
C23 N3 C24 C25 -143.1(5)
V2 N3 C24 C25 40.9(6)
C26 N4 C25 C24 -166.5(5)
V2 N4 C25 C24 16.8(7)
N3 C24 C25 N4 -36.1(7)
C25 N4 C26 C27 -164.8(5)
V2 N4 C26 C27 11.6(7)
N4 C26 C27 C32 5.1(7)
N4 C26 C27 C28 179.8(5)
C32 C27 C28 C29 0.1(8)
C26 C27 C28 C29 -174.8(5)
C27 C28 C29 C30 -0.1(9)
C28 C29 C30 C31 -0.3(10)
C29 C30 C31 C32 0.6(8)
V2 O6 C32 C27 -17.4(5)
V2 O6 C32 C31 164.6(3)
C26 C27 C32 O6 -3.1(6)
C28 C27 C32 O6 -177.8(4)
C26 C27 C32 C31 174.9(4)
C28 C27 C32 C31 0.1(6)
C30 C31 C32 O6 177.6(4)
C30 C31 C32 C27 -0.5(7)
