#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/48/2204821.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_2204821
loop_
_publ_author_name
'Gao, Shan'
'Huo, Li-Hua'
'Zhao, Hui'
'Ng, Seik Weng'
_publ_section_title
;(N-Benzoyl-N-phenylhydroxaminato-κ²O,O')(salicylaldehyde
 isonicotinoylhydrazonato-κ³O,N,N')vanadium(IV) hexane hemisolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1757
_journal_page_last               m1758
_journal_paper_doi               10.1107/S1600536804027497
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[V (C13 H10 N O2) (C13 H10 N3 O2) O], 0.5C6 H14'
_chemical_formula_moiety         'C26 H20 N4 O5 V, 0.5C6 H14'
_chemical_formula_sum            'C29 H27 N4 O5 V'
_chemical_formula_weight         562.49
_chemical_name_systematic
;
(N-Benzoyl-N-phenylhydroxlaminato-κ²O,O')oxo(salicylaldehyde
isonicotinoylhydrazonato-κ³O,N,N')vanadium(IV) hexane hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.92(3)
_cell_angle_beta                 98.52(3)
_cell_angle_gamma                113.49(3)
_cell_formula_units_Z            2
_cell_length_a                   10.071(2)
_cell_length_b                   12.016(2)
_cell_length_c                   12.966(3)
_cell_measurement_reflns_used    10306
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.3
_cell_volume                     1352.3(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection
;
RAPID-AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2002)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12805
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6103
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0578
_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)+(0.0737P)²+0.0547P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                3780
_reflns_number_total             6103
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn6302.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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        1352.3(5)
_cod_database_code               2204821
_cod_database_fobs_code          2204821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
V1 0.64737(6) 0.79909(4) 0.78465(3) 0.05068(17) Uani d . 1 V
O1 0.8236(2) 0.80155(19) 0.85510(15) 0.0593(5) Uani d . 1 O
O2 0.4668(2) 0.72947(19) 0.66481(15) 0.0594(5) Uani d . 1 O
O3 0.5431(2) 0.60044(16) 0.78477(14) 0.0538(5) Uani d . 1 O
O4 0.5403(2) 0.79930(16) 0.89018(14) 0.0513(5) Uani d . 1 O
O5 0.7097(3) 0.94608(18) 0.79665(16) 0.0688(6) Uani d . 1 O
N1 0.7081(3) 0.7398(2) 0.64337(17) 0.0490(5) Uani d . 1 N
N2 0.5942(3) 0.6804(2) 0.54636(18) 0.0559(6) Uani d . 1 N
H2n 0.6032 0.6486 0.4830 0.067 Uiso calc R 1 H
N3 0.0740(4) 0.5284(3) 0.3072(3) 0.0892(9) Uani d . 1 N
N4 0.4416(2) 0.68506(19) 0.89802(16) 0.0456(5) Uani d . 1 N
C1 0.9588(3) 0.8388(2) 0.8354(2) 0.0519(7) Uani d . 1 C
C2 1.0880(3) 0.8960(3) 0.9219(2) 0.0581(7) Uani d . 1 C
H2 1.0808 0.9139 0.9939 0.070 Uiso calc R 1 H
C3 1.2260(4) 0.9263(3) 0.9016(3) 0.0664(8) Uani d . 1 C
H3 1.3114 0.9648 0.9603 0.080 Uiso calc R 1 H
C4 1.2408(4) 0.9009(3) 0.7960(3) 0.0707(9) Uani d . 1 C
H4 1.3349 0.9207 0.7833 0.085 Uiso calc R 1 H
C5 1.1145(4) 0.8459(3) 0.7101(3) 0.0660(8) Uani d . 1 C
H5 1.1238 0.8285 0.6387 0.079 Uiso calc R 1 H
C6 0.9708(3) 0.8150(3) 0.7271(2) 0.0517(7) Uani d . 1 C
C7 0.8408(3) 0.7565(3) 0.6364(2) 0.0560(7) Uani d . 1 C
H7 0.8525 0.7283 0.5670 0.067 Uiso calc R 1 H
C8 0.4725(3) 0.6807(3) 0.5662(2) 0.0518(7) Uani d . 1 C
C9 0.3355(3) 0.6262(3) 0.4763(2) 0.0532(7) Uani d . 1 C
C10 0.3287(4) 0.5681(3) 0.3705(2) 0.0667(8) Uani d . 1 C
H10 0.4119 0.5608 0.3532 0.080 Uiso calc R 1 H
C11 0.1966(5) 0.5209(3) 0.2903(3) 0.0820(11) Uani d . 1 C
H11 0.1937 0.4809 0.2192 0.098 Uiso calc R 1 H
C12 0.0813(5) 0.5830(4) 0.4093(4) 0.0973(13) Uani d . 1 C
H12 -0.0037 0.5889 0.4240 0.117 Uiso calc R 1 H
C13 0.2075(4) 0.6320(4) 0.4957(3) 0.0824(11) Uani d . 1 C
H13 0.2059 0.6687 0.5664 0.099 Uiso calc R 1 H
C14 0.4499(3) 0.5813(2) 0.84043(19) 0.0431(6) Uani d . 1 C
C15 0.3506(3) 0.4513(2) 0.8396(2) 0.0440(6) Uani d . 1 C
C16 0.3027(3) 0.3542(3) 0.7413(2) 0.0578(7) Uani d . 1 C
H16 0.3308 0.3729 0.6797 0.069 Uiso calc R 1 H
C17 0.2138(4) 0.2305(3) 0.7349(3) 0.0754(10) Uani d . 1 C
H17 0.1809 0.1659 0.6686 0.090 Uiso calc R 1 H
C18 0.1728(4) 0.2009(3) 0.8250(3) 0.0772(10) Uani d . 1 C
H18 0.1118 0.1168 0.8196 0.093 Uiso calc R 1 H
C19 0.2221(3) 0.2961(3) 0.9236(3) 0.0612(8) Uani d . 1 C
H19 0.1957 0.2760 0.9852 0.073 Uiso calc R 1 H
C20 0.3100(3) 0.4205(3) 0.9312(2) 0.0495(6) Uani d . 1 C
H20 0.3427 0.4845 0.9979 0.059 Uiso calc R 1 H
C21 0.3507(3) 0.6970(2) 0.97120(19) 0.0430(6) Uani d . 1 C
C22 0.1973(3) 0.6420(3) 0.9324(2) 0.0548(7) Uani d . 1 C
H22 0.1505 0.5976 0.8584 0.066 Uiso calc R 1 H
C23 0.1143(4) 0.6543(3) 1.0060(3) 0.0711(9) Uani d . 1 C
H23 0.0101 0.6165 0.9815 0.085 Uiso calc R 1 H
C24 0.1834(5) 0.7212(4) 1.1141(3) 0.0820(11) Uani d . 1 C
H24 0.1263 0.7282 1.1631 0.098 Uiso calc R 1 H
C25 0.3362(5) 0.7778(4) 1.1504(3) 0.0863(11) Uani d . 1 C
H25 0.3827 0.8254 1.2239 0.104 Uiso calc R 1 H
C26 0.4231(4) 0.7654(3) 1.0796(2) 0.0625(8) Uani d . 1 C
H26 0.5272 0.8022 1.1045 0.075 Uiso calc R 1 H
C27 0.5778(4) 1.0216(5) 0.5374(3) 0.1172(16) Uani d D 1 C
H27A 0.6245 1.1137 0.5699 0.141 Uiso calc R 1 H
H27B 0.5660 0.9844 0.5966 0.141 Uiso calc R 1 H
C28 0.6781(6) 0.9863(5) 0.4809(5) 0.135(2) Uani d D 1 C
H28A 0.6848 1.0175 0.4181 0.162 Uiso calc R 1 H
H28B 0.6375 0.8940 0.4545 0.162 Uiso calc R 1 H
C29 0.8377(6) 1.0443(5) 0.5606(4) 0.1297(17) Uani d D 1 C
H29A 0.9022 1.0208 0.5226 0.195 Uiso calc R 1 H
H29B 0.8312 1.0122 0.6221 0.195 Uiso calc R 1 H
H29C 0.8782 1.1357 0.5860 0.195 Uiso calc R 1 H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 V1 O2 . . 153.00(10) yes
O1 V1 O3 . . 84.40(10) yes
O1 V1 O4 . . 104.60(10) yes
O1 V1 O5 . . 98.50(10) yes
O1 V1 N1 . . 83.40(10) yes
O2 V1 O3 . . 79.80(10) yes
O2 V1 O4 . . 92.40(10) yes
O2 V1 O5 . . 100.20(10) yes
O2 V1 N1 . . 74.60(10) yes
O3 V1 O4 . . 75.20(10) yes
O3 V1 O5 . . 171.80(10) yes
O3 V1 N1 . . 89.00(10) yes
O4 V1 O5 . . 96.70(10) yes
O4 V1 N1 . . 161.20(10) yes
O5 V1 N1 . . 98.90(10) yes
C1 O1 V1 . . 131.81(18) no
C8 O2 V1 . . 118.08(18) no
C14 O3 V1 . . 112.42(15) no
N4 O4 V1 . . 119.39(13) no
C7 N1 N2 . . 117.1(2) no
C7 N1 V1 . . 126.8(2) no
N2 N1 V1 . . 116.05(16) no
C8 N2 N1 . . 109.2(2) no
C8 N2 H2n . . 125.4 no
N1 N2 H2n . . 125.4 no
C12 N3 C11 . . 116.0(3) no
C14 N4 O4 . . 115.43(19) no
C14 N4 C21 . . 130.3(2) no
O4 N4 C21 . . 114.16(18) no
O1 C1 C2 . . 120.3(2) no
O1 C1 C6 . . 120.2(3) no
C2 C1 C6 . . 119.5(3) no
C3 C2 C1 . . 120.3(3) no
C3 C2 H2 . . 119.8 no
C1 C2 H2 . . 119.8 no
C2 C3 C4 . . 121.4(3) no
C2 C3 H3 . . 119.3 no
C4 C3 H3 . . 119.3 no
C5 C4 C3 . . 118.8(3) no
C5 C4 H4 . . 120.6 no
C3 C4 H4 . . 120.6 no
C4 C5 C6 . . 121.7(3) no
C4 C5 H5 . . 119.2 no
C6 C5 H5 . . 119.2 no
C1 C6 C5 . . 118.3(3) no
C1 C6 C7 . . 121.1(3) no
C5 C6 C7 . . 120.6(3) no
N1 C7 C6 . . 124.8(2) no
N1 C7 H7 . . 117.6 no
C6 C7 H7 . . 117.6 no
N2 C8 O2 . . 121.9(3) no
N2 C8 C9 . . 120.1(2) no
O2 C8 C9 . . 118.0(2) no
C10 C9 C13 . . 117.2(3) no
C10 C9 C8 . . 122.2(3) no
C13 C9 C8 . . 120.6(3) no
C9 C10 C11 . . 118.8(3) no
C9 C10 H10 . . 120.6 no
C11 C10 H10 . . 120.6 no
N3 C11 C10 . . 124.7(3) no
N3 C11 H11 . . 117.7 no
C10 C11 H11 . . 117.7 no
N3 C12 C13 . . 123.9(4) no
N3 C12 H12 . . 118.1 no
C13 C12 H12 . . 118.1 no
C9 C13 C12 . . 119.4(3) no
C9 C13 H13 . . 120.3 no
C12 C13 H13 . . 120.3 no
O3 C14 N4 . . 116.2(2) no
O3 C14 C15 . . 121.7(2) no
N4 C14 C15 . . 122.1(2) no
C16 C15 C20 . . 118.9(3) no
C16 C15 C14 . . 116.6(2) no
C20 C15 C14 . . 124.4(2) no
C17 C16 C15 . . 120.0(3) no
C17 C16 H16 . . 120.0 no
C15 C16 H16 . . 120.0 no
C18 C17 C16 . . 120.8(3) no
C18 C17 H17 . . 119.6 no
C16 C17 H17 . . 119.6 no
C17 C18 C19 . . 119.8(3) no
C17 C18 H18 . . 120.1 no
C19 C18 H18 . . 120.1 no
C20 C19 C18 . . 120.1(3) no
C20 C19 H19 . . 119.9 no
C18 C19 H19 . . 119.9 no
C19 C20 C15 . . 120.3(3) no
C19 C20 H20 . . 119.8 no
C15 C20 H20 . . 119.8 no
C26 C21 C22 . . 122.1(2) no
C26 C21 N4 . . 117.5(2) no
C22 C21 N4 . . 120.3(2) no
C21 C22 C23 . . 118.3(3) no
C21 C22 H22 . . 120.8 no
C23 C22 H22 . . 120.8 no
C24 C23 C22 . . 120.7(3) no
C24 C23 H23 . . 119.7 no
C22 C23 H23 . . 119.7 no
C23 C24 C25 . . 120.1(3) no
C23 C24 H24 . . 120.0 no
C25 C24 H24 . . 120.0 no
C24 C25 C26 . . 120.9(3) no
C24 C25 H25 . . 119.5 no
C26 C25 H25 . . 119.5 no
C21 C26 C25 . . 117.8(3) no
C21 C26 H26 . . 121.1 no
C25 C26 H26 . . 121.1 no
C28 C27 C27 . 2_676 113.8(5) no
C28 C27 H27A . . 108.8 no
C27 C27 H27A 2_676 . 108.8 no
C28 C27 H27B . . 108.8 no
C27 C27 H27B 2_676 . 108.8 no
H27A C27 H27B . . 107.7 no
C27 C28 C29 . . 110.3(4) no
C27 C28 H28A . . 109.6 no
C29 C28 H28A . . 109.6 no
C27 C28 H28B . . 109.6 no
C29 C28 H28B . . 109.6 no
H28A C28 H28B . . 108.1 no
C28 C29 H29A . . 109.5 no
C28 C29 H29B . . 109.5 no
H29A C29 H29B . . 109.5 no
C28 C29 H29C . . 109.5 no
H29A C29 H29C . . 109.5 no
H29B C29 H29C . . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V1 O1 . 1.858(2) yes
V1 O2 . 1.947(2) yes
V1 O3 . 2.192(2) yes
V1 O4 . 1.863(2) yes
V1 O5 . 1.582(2) yes
V1 N1 . 2.081(2) no
O1 C1 . 1.337(3) no
O2 C8 . 1.301(3) no
O3 C14 . 1.248(3) no
O4 N4 . 1.374(3) no
N1 C7 . 1.290(3) no
N1 N2 . 1.388(3) no
N2 C8 . 1.290(3) no
N2 H2n . 0.8600 no
N3 C12 . 1.316(5) no
N3 C11 . 1.319(4) no
N4 C14 . 1.343(3) no
N4 C21 . 1.436(3) no
C1 C2 . 1.391(4) no
C1 C6 . 1.402(4) no
C2 C3 . 1.372(4) no
C2 H2 . 0.9300 no
C3 C4 . 1.378(5) no
C3 H3 . 0.9300 no
C4 C5 . 1.370(5) no
C4 H4 . 0.9300 no
C5 C6 . 1.408(4) no
C5 H5 . 0.9300 no
C6 C7 . 1.426(4) no
C7 H7 . 0.9300 no
C8 C9 . 1.467(4) no
C9 C10 . 1.372(4) no
C9 C13 . 1.375(4) no
C10 C11 . 1.378(5) no
C10 H10 . 0.9300 no
C11 H11 . 0.9300 no
C12 C13 . 1.380(5) no
C12 H12 . 0.9300 no
C13 H13 . 0.9300 no
C14 C15 . 1.478(4) no
C15 C16 . 1.387(4) no
C15 C20 . 1.391(3) no
C16 C17 . 1.371(4) no
C16 H16 . 0.9300 no
C17 C18 . 1.367(5) no
C17 H17 . 0.9300 no
C18 C19 . 1.376(5) no
C18 H18 . 0.9300 no
C19 C20 . 1.372(4) no
C19 H19 . 0.9300 no
C20 H20 . 0.9300 no
C21 C26 . 1.373(4) no
C21 C22 . 1.372(4) no
C22 C23 . 1.379(4) no
C22 H22 . 0.9300 no
C23 C24 . 1.363(5) no
C23 H23 . 0.9300 no
C24 C25 . 1.364(5) no
C24 H24 . 0.9300 no
C25 C26 . 1.383(4) no
C25 H25 . 0.9300 no
C26 H26 . 0.9300 no
C27 C28 . 1.470(5) no
C27 C27 2_676 1.530(7) no
C27 H27A . 0.9700 no
C27 H27B . 0.9700 no
C28 C29 . 1.558(6) no
C28 H28A . 0.9700 no
C28 H28B . 0.9700 no
C29 H29A . 0.9600 no
C29 H29B . 0.9600 no
C29 H29C . 0.9600 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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
O5 V1 O1 C1 . -58.1(2) no
O4 V1 O1 C1 . -157.4(2) no
O2 V1 O1 C1 . 75.3(3) no
N1 V1 O1 C1 . 39.9(2) no
O3 V1 O1 C1 . 129.5(2) no
O5 V1 O2 C8 . 99.0(2) no
O1 V1 O2 C8 . -34.1(3) no
O4 V1 O2 C8 . -163.78(19) no
N1 V1 O2 C8 . 2.48(19) no
O3 V1 O2 C8 . -89.3(2) no
O5 V1 O3 C14 . 5.0(8) no
O1 V1 O3 C14 . 116.36(19) no
O4 V1 O3 C14 . 9.58(18) no
O2 V1 O3 C14 . -85.63(18) no
N1 V1 O3 C14 . -160.17(19) no
O5 V1 O4 N4 . 168.68(18) no
O1 V1 O4 N4 . -90.66(18) no
O2 V1 O4 N4 . 68.16(18) no
N1 V1 O4 N4 . 22.9(4) no
O3 V1 O4 N4 . -10.67(16) no
O5 V1 N1 C7 . 76.3(2) no
O1 V1 N1 C7 . -21.4(2) no
O4 V1 N1 C7 . -138.1(3) no
O2 V1 N1 C7 . 174.4(2) no
O3 V1 N1 C7 . -105.8(2) no
O5 V1 N1 N2 . -101.13(19) no
O1 V1 N1 N2 . 161.23(18) no
O4 V1 N1 N2 . 44.5(4) no
O2 V1 N1 N2 . -2.96(17) no
O3 V1 N1 N2 . 76.76(18) no
C7 N1 N2 C8 . -174.7(2) no
V1 N1 N2 C8 . 2.9(3) no
V1 O4 N4 C14 . 11.2(3) no
V1 O4 N4 C21 . -171.62(16) no
V1 O1 C1 C2 . 145.2(2) no
V1 O1 C1 C6 . -37.8(4) no
O1 C1 C2 C3 . 175.5(3) no
C6 C1 C2 C3 . -1.5(4) no
C1 C2 C3 C4 . -0.2(4) no
C2 C3 C4 C5 . 1.0(5) no
C3 C4 C5 C6 . 0.0(5) no
O1 C1 C6 C5 . -174.6(3) no
C2 C1 C6 C5 . 2.3(4) no
O1 C1 C6 C7 . 3.0(4) no
C2 C1 C6 C7 . 180.0(3) no
C4 C5 C6 C1 . -1.6(4) no
C4 C5 C6 C7 . -179.3(3) no
N2 N1 C7 C6 . -179.7(3) no
V1 N1 C7 C6 . 2.9(4) no
C1 C6 C7 N1 . 11.7(4) no
C5 C6 C7 N1 . -170.7(3) no
N1 N2 C8 O2 . -0.9(4) no
N1 N2 C8 C9 . 178.4(2) no
V1 O2 C8 N2 . -1.8(4) no
V1 O2 C8 C9 . 178.95(18) no
N2 C8 C9 C10 . 3.4(4) no
O2 C8 C9 C10 . -177.4(3) no
N2 C8 C9 C13 . -176.5(3) no
O2 C8 C9 C13 . 2.8(4) no
C13 C9 C10 C11 . 0.8(5) no
C8 C9 C10 C11 . -179.1(3) no
C12 N3 C11 C10 . -1.5(6) no
C9 C10 C11 N3 . 0.8(6) no
C11 N3 C12 C13 . 0.7(6) no
C10 C9 C13 C12 . -1.5(5) no
C8 C9 C13 C12 . 178.4(3) no
N3 C12 C13 C9 . 0.8(7) no
V1 O3 C14 N4 . -6.6(3) no
V1 O3 C14 C15 . 171.22(19) no
O4 N4 C14 O3 . -1.7(3) no
C21 N4 C14 O3 . -178.3(2) no
O4 N4 C14 C15 . -179.5(2) no
C21 N4 C14 C15 . 3.8(4) no
O3 C14 C15 C16 . -34.2(4) no
N4 C14 C15 C16 . 143.6(3) no
O3 C14 C15 C20 . 142.3(3) no
N4 C14 C15 C20 . -40.0(4) no
C20 C15 C16 C17 . 1.5(4) no
C14 C15 C16 C17 . 178.2(3) no
C15 C16 C17 C18 . -0.8(5) no
C16 C17 C18 C19 . -0.5(5) no
C17 C18 C19 C20 . 1.0(5) no
C18 C19 C20 C15 . -0.3(4) no
C16 C15 C20 C19 . -1.0(4) no
C14 C15 C20 C19 . -177.3(2) no
C14 N4 C21 C26 . 115.4(3) no
O4 N4 C21 C26 . -61.3(3) no
C14 N4 C21 C22 . -65.0(4) no
O4 N4 C21 C22 . 118.3(3) no
C26 C21 C22 C23 . -1.4(4) no
N4 C21 C22 C23 . 179.0(2) no
C21 C22 C23 C24 . 1.0(5) no
C22 C23 C24 C25 . 0.6(5) no
C23 C24 C25 C26 . -1.9(6) no
C22 C21 C26 C25 . 0.1(5) no
N4 C21 C26 C25 . 179.7(3) no
C24 C25 C26 C21 . 1.6(5) no
C27 C27 C28 C29 2_676 175.0(5) no
