#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/06/7010673.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_7010673
loop_
_publ_author_name
'Manos, Manolis J.'
'Tasiopoulos, Anastasios J.'
'Raptopoulou, Catherine'
'Terzis, Aris'
'Woollins, J. Derek'
'Slawin, Alexandra M. Z.'
'Keramidas, Anastasios D.'
'Kabanos, Themistoklis A.'
_publ_section_title
;
 Unexpected reduction of vanadium(IV) to vanadium(III) in the presence
 of the chelate ligands 2,2'-bipyridine (bpy) and 1,8-hydroxyquinoline
 (Hquin)
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1556
_journal_paper_doi               10.1039/b102095l
_journal_year                    2001
_chemical_compound_source        -
_chemical_formula_analytical     'C27.50 H20 N3 O3.50 V'
_chemical_formula_moiety         'C27 H18 N3 O3 V.[C H4 O]0.5'
_chemical_formula_structural     'C27.50 H20 N3 O3.50 V'
_chemical_formula_sum            'C27.5 H20 N3 O3.5 V'
_chemical_formula_weight         499.40
_chemical_melting_point          ?
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.921(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9438(10)
_cell_length_b                   13.4026(13)
_cell_length_c                   16.912(2)
_cell_measurement_reflns_used    106
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      168
_cell_measurement_theta_min      12
_cell_volume                     2456.9(4)
_computing_cell_refinement       SMART/SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       CCD
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10461
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.819375
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    -
_exptl_crystal_description       prism
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .19
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0012(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.916
_refine_ls_goodness_of_fit_obs   0.969
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_restrained_S_obs      0.969
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_obs          0.0412
_refine_ls_shift/esd_max         0.072
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1206P)²+0.2070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1708
_refine_ls_wR_factor_obs         0.1326
_reflns_number_observed          2756
_reflns_number_total             3515
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b102095l.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '-' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1206P)^2^+0.2070P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1206P)^2^+0.2070P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C27.50 H20 N3 O3.50 V'
_cod_database_code               7010673
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
V1 V 0.42491(4) -0.02443(3) 1.24037(3) 0.0427(2) Uani 1 d . .
N1 N 0.3788(2) 0.0101(2) 1.11722(14) 0.0455(6) Uani 1 d . .
C1A C 0.3681(3) -0.0766(2) 1.0742(2) 0.0448(7) Uani 1 d . .
C2 C 0.3635(3) 0.0957(2) 1.0774(2) 0.0557(8) Uani 1 d . .
H2A H 0.3717(3) 0.1550(2) 1.1062(2) 0.067 Uiso 1 calc R .
C3 C 0.3355(3) 0.1008(3) 0.9942(2) 0.0645(9) Uani 1 d . .
H3A H 0.3238(3) 0.1624(3) 0.9689(2) 0.077 Uiso 1 calc R .
C4 C 0.3257(3) 0.0153(3) 0.9509(2) 0.0668(10) Uani 1 d . .
H4A H 0.3089(3) 0.0183(3) 0.8955(2) 0.080 Uiso 1 calc R .
C4A C 0.3409(3) -0.0783(2) 0.9896(2) 0.0557(8) Uani 1 d . .
C5 C 0.3347(3) -0.1720(3) 0.9514(2) 0.0679(9) Uani 1 d . .
H5A H 0.3171(3) -0.1757(3) 0.8961(2) 0.082 Uiso 1 calc R .
C6 C 0.3542(3) -0.2566(3) 0.9949(2) 0.0697(10) Uani 1 d . .
H6A H 0.3504(3) -0.3176(3) 0.9684(2) 0.084 Uiso 1 calc R .
C7 C 0.3801(3) -0.2557(2) 1.0789(2) 0.0588(8) Uani 1 d . .
H7A H 0.3919(3) -0.3154(2) 1.1069(2) 0.071 Uiso 1 calc R .
C8 C 0.3878(3) -0.1656(2) 1.1194(2) 0.0495(7) Uani 1 d . .
O8 O 0.4123(2) -0.15777(14) 1.19880(12) 0.0511(5) Uani 1 d . .
N11 N 0.4472(2) -0.0744(2) 1.36014(14) 0.0511(6) Uani 1 d . .
C11A C 0.3364(3) -0.0729(2) 1.3897(2) 0.0517(8) Uani 1 d . .
C12 C 0.5457(4) -0.1095(3) 1.4065(2) 0.0670(9) Uani 1 d . .
H12A H 0.6206(4) -0.1114(3) 1.3863(2) 0.080 Uiso 1 calc R .
C13 C 0.5421(5) -0.1435(3) 1.4834(2) 0.0872(12) Uani 1 d . .
H13A H 0.6133(5) -0.1671(3) 1.5141(2) 0.105 Uiso 1 calc R .
C14 C 0.4353(5) -0.1421(3) 1.5129(2) 0.0897(13) Uani 1 d . .
H14A H 0.4329(5) -0.1644(3) 1.5648(2) 0.108 Uiso 1 calc R .
C14A C 0.3249(4) -0.1074(3) 1.4670(2) 0.0719(11) Uani 1 d . .
C15 C 0.2067(5) -0.1042(3) 1.4914(3) 0.0914(14) Uani 1 d . .
H15A H 0.1949(5) -0.1274(3) 1.5417(3) 0.110 Uiso 1 calc R .
C16 C 0.1116(5) -0.0671(3) 1.4416(3) 0.0932(15) Uani 1 d . .
H16A H 0.0346(5) -0.0645(3) 1.4588(3) 0.112 Uiso 1 calc R .
C17 C 0.1226(3) -0.0319(2) 1.3640(3) 0.0719(11) Uani 1 d . .
H17A H 0.0539(3) -0.0071(2) 1.3314(3) 0.086 Uiso 1 calc R .
C18 C 0.2365(3) -0.0346(2) 1.3370(2) 0.0516(8) Uani 1 d . .
O18 O 0.2580(2) -0.00340(15) 1.26533(13) 0.0519(5) Uani 1 d . .
N21 N 0.4569(2) 0.1306(2) 1.27262(13) 0.0440(6) Uani 1 d . .
C21A C 0.5795(2) 0.1552(2) 1.2734(2) 0.0426(7) Uani 1 d . .
C22 C 0.3801(3) 0.2018(2) 1.2881(2) 0.0567(8) Uani 1 d . .
H22A H 0.2971(3) 0.1864(2) 1.2873(2) 0.068 Uiso 1 calc R .
C23 C 0.4196(3) 0.2997(2) 1.3055(2) 0.0682(10) Uani 1 d . .
H23A H 0.3634(3) 0.3478(2) 1.3169(2) 0.082 Uiso 1 calc R .
C24A C 0.6256(3) 0.2519(2) 1.2891(2) 0.0521(8) Uani 1 d . .
C24 C 0.5390(4) 0.3243(2) 1.3058(2) 0.0672(10) Uani 1 d . .
H24A H 0.5646(4) 0.3896(2) 1.3172(2) 0.081 Uiso 1 calc R .
C25 C 0.7528(3) 0.2688(3) 1.2873(2) 0.0651(9) Uani 1 d . .
H25A H 0.7854(3) 0.3326(3) 1.2957(2) 0.078 Uiso 1 calc R .
C26 C 0.8274(3) 0.1911(3) 1.2730(2) 0.0654(9) Uani 1 d . .
H26A H 0.9110(3) 0.2027(3) 1.2722(2) 0.078 Uiso 1 calc R .
C27 C 0.7811(3) 0.0943(3) 1.2597(2) 0.0574(8) Uani 1 d . .
H27A H 0.8346(3) 0.0426(3) 1.2515(2) 0.069 Uiso 1 calc R .
C28 C 0.6569(3) 0.0745(2) 1.2584(2) 0.0444(7) Uani 1 d . .
O28 O 0.6038(2) -0.01295(14) 1.24419(13) 0.0495(5) Uani 1 d . .
O30 O 0.0418(4) 0.0552(3) 1.1691(4) 0.079(2) Uani 0.50 d P .
H30 H 0.0819(81) 0.0091(27) 1.1538(36) 0.118 Uiso 0.50 calc PR .
C30 C 0.0440(7) 0.1287(7) 1.1224(6) 0.112(4) Uani 0.50 d P .
H30A H -0.0385(10) 0.1524(39) 1.1066(39) 0.168 Uiso 0.50 calc PR .
H30B H 0.0790(68) 0.1082(15) 1.0759(21) 0.168 Uiso 0.50 calc PR .
H30C H 0.0932(60) 0.1811(22) 1.1491(16) 0.168 Uiso 0.50 calc PR .
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
O8 V1 O18 101.03(9) . . ?
O8 V1 O28 96.13(8) . . ?
O18 V1 O28 160.76(9) . . ?
O8 V1 N11 92.80(9) . . ?
O18 V1 N11 80.01(9) . . ?
O28 V1 N11 90.60(9) . . ?
O8 V1 N1 81.26(9) . . ?
O18 V1 N1 94.44(9) . . ?
O28 V1 N1 96.70(9) . . ?
N11 V1 N1 171.02(9) . . ?
O8 V1 N21 170.99(8) . . ?
O18 V1 N21 86.01(8) . . ?
O28 V1 N21 77.87(8) . . ?
N11 V1 N21 93.98(9) . . ?
N1 V1 N21 92.67(9) . . ?
C2 N1 C1A 117.9(2) . . ?
C2 N1 V1 132.9(2) . . ?
C1A N1 V1 109.2(2) . . ?
N1 C1A C8 115.6(2) . . ?
N1 C1A C4A 122.7(3) . . ?
C8 C1A C4A 121.7(3) . . ?
N1 C2 C3 123.1(3) . . ?
C4 C3 C2 119.5(3) . . ?
C3 C4 C4A 120.2(3) . . ?
C5 C4A C4 125.6(3) . . ?
C5 C4A C1A 117.8(3) . . ?
C4 C4A C1A 116.6(3) . . ?
C6 C5 C4A 120.2(3) . . ?
C5 C6 C7 122.4(3) . . ?
C8 C7 C6 119.7(3) . . ?
O8 C8 C7 123.7(3) . . ?
O8 C8 C1A 118.1(2) . . ?
C7 C8 C1A 118.2(3) . . ?
C8 O8 V1 115.8(2) . . ?
C12 N11 C11A 118.4(3) . . ?
C12 N11 V1 130.9(2) . . ?
C11A N11 V1 110.6(2) . . ?
N11 C11A C14A 121.9(3) . . ?
N11 C11A C18 115.0(2) . . ?
C14A C11A C18 123.0(3) . . ?
N11 C12 C13 123.0(4) . . ?
C14 C13 C12 119.2(4) . . ?
C13 C14 C14A 121.5(3) . . ?
C15 C14A C11A 117.7(4) . . ?
C15 C14A C14 126.4(4) . . ?
C11A C14A C14 116.0(3) . . ?
C16 C15 C14A 119.3(4) . . ?
C15 C16 C17 123.3(4) . . ?
C18 C17 C16 119.5(4) . . ?
O18 C18 C17 124.8(3) . . ?
O18 C18 C11A 118.0(3) . . ?
C17 C18 C11A 117.2(3) . . ?
C18 O18 V1 116.0(2) . . ?
C22 N21 C21A 118.0(3) . . ?
C22 N21 V1 131.2(2) . . ?
C21A N21 V1 110.8(2) . . ?
N21 C21A C24A 123.1(3) . . ?
N21 C21A C28 114.9(2) . . ?
C24A C21A C28 122.0(3) . . ?
N21 C22 C23 122.2(3) . . ?
C24 C23 C22 120.1(3) . . ?
C21A C24A C24 116.1(3) . . ?
C21A C24A C25 118.2(3) . . ?
C24 C24A C25 125.7(3) . . ?
C23 C24 C24A 120.6(3) . . ?
C26 C25 C24A 119.7(3) . . ?
C25 C26 C27 121.6(3) . . ?
C28 C27 C26 120.9(3) . . ?
O28 C28 C27 125.7(3) . . ?
O28 C28 C21A 116.8(2) . . ?
C27 C28 C21A 117.5(3) . . ?
C28 O28 V1 119.4(2) . . ?
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 O8 1.918(2) . ?
V1 O18 1.952(2) . ?
V1 O28 1.956(2) . ?
V1 N11 2.115(2) . ?
V1 N1 2.125(2) . ?
V1 N21 2.164(2) . ?
N1 C2 1.330(4) . ?
N1 C1A 1.367(4) . ?
C1A C8 1.417(4) . ?
C1A C4A 1.421(4) . ?
C2 C3 1.400(4) . ?
C3 C4 1.357(5) . ?
C4 C4A 1.415(5) . ?
C4A C5 1.410(5) . ?
C5 C6 1.353(5) . ?
C6 C7 1.409(5) . ?
C7 C8 1.386(4) . ?
C8 O8 1.337(4) . ?
N11 C12 1.329(4) . ?
N11 C11A 1.373(4) . ?
C11A C14A 1.409(4) . ?
C11A C18 1.408(5) . ?
C12 C13 1.384(5) . ?
C13 C14 1.333(6) . ?
C14 C14A 1.421(6) . ?
C14A C15 1.413(6) . ?
C15 C16 1.341(6) . ?
C16 C17 1.414(6) . ?
C17 C18 1.386(4) . ?
C18 O18 1.334(4) . ?
N21 C22 1.321(4) . ?
N21 C21A 1.380(3) . ?
C21A C24A 1.404(4) . ?
C21A C28 1.418(4) . ?
C22 C23 1.400(5) . ?
C23 C24 1.347(5) . ?
C24A C24 1.412(5) . ?
C24A C25 1.415(5) . ?
C25 C26 1.366(5) . ?
C26 C27 1.400(5) . ?
C27 C28 1.382(4) . ?
C28 O28 1.316(3) . ?
O30 C30 1.265(9) . ?
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
O8 V1 N1 C2 -179.3(3) . . . . ?
O18 V1 N1 C2 80.2(3) . . . . ?
O28 V1 N1 C2 -84.1(3) . . . . ?
N11 V1 N1 C2 131.7(6) . . . . ?
N21 V1 N1 C2 -6.0(3) . . . . ?
O8 V1 N1 C1A -1.7(2) . . . . ?
O18 V1 N1 C1A -102.2(2) . . . . ?
O28 V1 N1 C1A 93.5(2) . . . . ?
N11 V1 N1 C1A -50.7(7) . . . . ?
N21 V1 N1 C1A 171.6(2) . . . . ?
C2 N1 C1A C8 178.7(2) . . . . ?
V1 N1 C1A C8 0.7(3) . . . . ?
C2 N1 C1A C4A -0.4(4) . . . . ?
V1 N1 C1A C4A -178.4(2) . . . . ?
C1A N1 C2 C3 0.9(4) . . . . ?
V1 N1 C2 C3 178.4(2) . . . . ?
N1 C2 C3 C4 -1.4(5) . . . . ?
C2 C3 C4 C4A 1.4(5) . . . . ?
C3 C4 C4A C5 -179.0(3) . . . . ?
C3 C4 C4A C1A -0.9(5) . . . . ?
N1 C1A C4A C5 178.7(3) . . . . ?
C8 C1A C4A C5 -0.4(4) . . . . ?
N1 C1A C4A C4 0.3(4) . . . . ?
C8 C1A C4A C4 -178.7(3) . . . . ?
C4 C4A C5 C6 178.2(3) . . . . ?
C1A C4A C5 C6 0.1(5) . . . . ?
C4A C5 C6 C7 0.5(6) . . . . ?
C5 C6 C7 C8 -0.8(5) . . . . ?
C6 C7 C8 O8 -179.8(3) . . . . ?
C6 C7 C8 C1A 0.5(4) . . . . ?
N1 C1A C8 O8 1.3(4) . . . . ?
C4A C1A C8 O8 -179.6(2) . . . . ?
N1 C1A C8 C7 -179.0(3) . . . . ?
C4A C1A C8 C7 0.1(4) . . . . ?
C7 C8 O8 V1 177.5(2) . . . . ?
C1A C8 O8 V1 -2.9(3) . . . . ?
O18 V1 O8 C8 95.3(2) . . . . ?
O28 V1 O8 C8 -93.4(2) . . . . ?
N11 V1 O8 C8 175.7(2) . . . . ?
N1 V1 O8 C8 2.4(2) . . . . ?
N21 V1 O8 C8 -45.6(6) . . . . ?
O8 V1 N11 C12 79.8(3) . . . . ?
O18 V1 N11 C12 -179.5(3) . . . . ?
O28 V1 N11 C12 -16.4(3) . . . . ?
N1 V1 N11 C12 128.1(6) . . . . ?
N21 V1 N11 C12 -94.3(3) . . . . ?
O8 V1 N11 C11A -96.6(2) . . . . ?
O18 V1 N11 C11A 4.2(2) . . . . ?
O28 V1 N11 C11A 167.3(2) . . . . ?
N1 V1 N11 C11A -48.2(7) . . . . ?
N21 V1 N11 C11A 89.4(2) . . . . ?
C12 N11 C11A C14A -0.1(4) . . . . ?
V1 N11 C11A C14A 176.8(2) . . . . ?
C12 N11 C11A C18 180.0(3) . . . . ?
V1 N11 C11A C18 -3.2(3) . . . . ?
C11A N11 C12 C13 -0.8(5) . . . . ?
V1 N11 C12 C13 -176.9(3) . . . . ?
N11 C12 C13 C14 0.5(6) . . . . ?
C12 C13 C14 C14A 0.6(7) . . . . ?
N11 C11A C14A C15 -179.1(3) . . . . ?
C18 C11A C14A C15 0.9(5) . . . . ?
N11 C11A C14A C14 1.1(5) . . . . ?
C18 C11A C14A C14 -178.9(3) . . . . ?
C13 C14 C14A C15 178.8(4) . . . . ?
C13 C14 C14A C11A -1.4(6) . . . . ?
C11A C14A C15 C16 -1.2(6) . . . . ?
C14 C14A C15 C16 178.5(4) . . . . ?
C14A C15 C16 C17 1.0(7) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C16 C17 C18 O18 -179.9(3) . . . . ?
C16 C17 C18 C11A -0.2(4) . . . . ?
N11 C11A C18 O18 -0.4(4) . . . . ?
C14A C11A C18 O18 179.6(3) . . . . ?
N11 C11A C18 C17 179.8(3) . . . . ?
C14A C11A C18 C17 -0.2(4) . . . . ?
C17 C18 O18 V1 -176.0(2) . . . . ?
C11A C18 O18 V1 4.3(3) . . . . ?
O8 V1 O18 C18 86.4(2) . . . . ?
O28 V1 O18 C18 -66.4(3) . . . . ?
N11 V1 O18 C18 -4.6(2) . . . . ?
N1 V1 O18 C18 168.3(2) . . . . ?
N21 V1 O18 C18 -99.3(2) . . . . ?
O8 V1 N21 C22 132.3(5) . . . . ?
O18 V1 N21 C22 -9.3(3) . . . . ?
O28 V1 N21 C22 -178.7(3) . . . . ?
N11 V1 N21 C22 -89.0(3) . . . . ?
N1 V1 N21 C22 85.0(3) . . . . ?
O8 V1 N21 C21A -45.1(6) . . . . ?
O18 V1 N21 C21A 173.3(2) . . . . ?
O28 V1 N21 C21A 3.8(2) . . . . ?
N11 V1 N21 C21A 93.6(2) . . . . ?
N1 V1 N21 C21A -92.4(2) . . . . ?
C22 N21 C21A C24A -0.5(4) . . . . ?
V1 N21 C21A C24A 177.3(2) . . . . ?
C22 N21 C21A C28 178.4(3) . . . . ?
V1 N21 C21A C28 -3.8(3) . . . . ?
C21A N21 C22 C23 -0.6(5) . . . . ?
V1 N21 C22 C23 -177.8(2) . . . . ?
N21 C22 C23 C24 1.0(5) . . . . ?
N21 C21A C24A C24 1.0(4) . . . . ?
C28 C21A C24A C24 -177.8(3) . . . . ?
N21 C21A C24A C25 -179.2(3) . . . . ?
C28 C21A C24A C25 2.0(4) . . . . ?
C22 C23 C24 C24A -0.4(5) . . . . ?
C21A C24A C24 C23 -0.6(5) . . . . ?
C25 C24A C24 C23 179.7(3) . . . . ?
C21A C24A C25 C26 -2.1(5) . . . . ?
C24 C24A C25 C26 177.6(3) . . . . ?
C24A C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C28 1.7(5) . . . . ?
C26 C27 C28 O28 178.0(3) . . . . ?
C26 C27 C28 C21A -1.8(4) . . . . ?
N21 C21A C28 O28 1.2(4) . . . . ?
C24A C21A C28 O28 -179.9(2) . . . . ?
N21 C21A C28 C27 -179.0(2) . . . . ?
C24A C21A C28 C27 -0.1(4) . . . . ?
C27 C28 O28 V1 -177.3(2) . . . . ?
C21A C28 O28 V1 2.5(3) . . . . ?
O8 V1 O28 C28 169.7(2) . . . . ?
O18 V1 O28 C28 -37.2(4) . . . . ?
N11 V1 O28 C28 -97.4(2) . . . . ?
N1 V1 O28 C28 87.8(2) . . . . ?
N21 V1 O28 C28 -3.5(2) . . . . ?
