#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304718.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_4304718
loop_
_publ_author_name
'Sougandi Ilango'
'Balamurugan Vidjayacoumar'
'Sandro Gambarotta'
'Serge I. Gorelsky'
_publ_section_title
;
Low-Valent Vanadium Complexes of a Pyrrolide-Based Ligand. Electronic
Structure of a Dimeric V(I) Complex with a Short and Weak Metal-Metal Bond
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3265
_journal_page_last               3273
_journal_paper_doi               10.1021/ic702280g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C32 H46 N2 O3 V'
_chemical_formula_weight         557.65
_chemical_name_systematic
; 
 ? 
;
_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                 110.400(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.575(5)
_cell_length_b                   12.891(7)
_cell_length_c                   11.341(6)
_cell_measurement_reflns_used    217
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.27
_cell_volume                     1449.1(13)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10504
_diffrn_reflns_theta_full        24.82
_diffrn_reflns_theta_max         24.82
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.9456
_exptl_absorpt_correction_T_min  0.9284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[σ²(Fo²)+(0.0522P)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                4099
_reflns_number_total             4881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702280g-file003.cif
_cod_data_source_block           sg3112
_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:

'_exptl_crystal_density_meas' value 'n/a' 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 
;
_cod_original_cell_volume        1449.0(13)
_cod_database_code               4304718
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.80094(4) 0.75364(4) 0.74429(4) 0.02559(13) Uani 1 1 d . . .
N1 N 0.6199(2) 0.7525(3) 0.5821(2) 0.0312(5) Uani 1 1 d . . .
N2 N 0.9915(2) 0.7564(2) 0.8995(2) 0.0298(5) Uani 1 1 d . . .
C1 C 0.4977(3) 0.7231(2) 0.5887(3) 0.0384(8) Uani 1 1 d . . .
H1A H 0.4858 0.6961 0.6612 0.046 Uiso 1 1 calc R . .
C2 C 0.3957(3) 0.7382(3) 0.4766(3) 0.0437(9) Uani 1 1 d . . .
H2A H 0.3038 0.7231 0.4580 0.052 Uiso 1 1 calc R . .
C3 C 0.4548(3) 0.7804(3) 0.3949(3) 0.0415(9) Uani 1 1 d . . .
H3A H 0.4101 0.8000 0.3107 0.050 Uiso 1 1 calc R . .
C4 C 0.5917(3) 0.7880(2) 0.4613(3) 0.0315(7) Uani 1 1 d . . .
C5 C 0.7003(3) 0.8235(3) 0.4111(3) 0.0386(8) Uani 1 1 d . . .
C6 C 0.6358(4) 0.8920(4) 0.2951(4) 0.0631(12) Uani 1 1 d . . .
H6A H 0.5963 0.9529 0.3189 0.095 Uiso 1 1 calc R . .
H6B H 0.5661 0.8532 0.2318 0.095 Uiso 1 1 calc R . .
H6C H 0.7043 0.9134 0.2612 0.095 Uiso 1 1 calc R . .
C7 C 0.7610(4) 0.7282(3) 0.3663(3) 0.0560(12) Uani 1 1 d . . .
H7A H 0.8033 0.6825 0.4372 0.084 Uiso 1 1 calc R . .
H7B H 0.8279 0.7514 0.3314 0.084 Uiso 1 1 calc R . .
H7C H 0.6898 0.6911 0.3024 0.084 Uiso 1 1 calc R . .
C8 C 0.8101(3) 0.8818(3) 0.5139(3) 0.0336(8) Uani 1 1 d . . .
C9 C 0.8034(3) 0.9880(3) 0.5278(3) 0.0414(8) Uani 1 1 d . . .
H9A H 0.7312 1.0258 0.4722 0.050 Uiso 1 1 calc R . .
C10 C 0.9033(4) 1.0391(3) 0.6239(4) 0.0474(10) Uani 1 1 d . . .
H10A H 0.8972 1.1113 0.6323 0.057 Uiso 1 1 calc R . .
C11 C 1.0108(3) 0.9866(3) 0.7068(3) 0.0395(8) Uani 1 1 d . . .
H11A H 1.0761 1.0228 0.7718 0.047 Uiso 1 1 calc R . .
C12 C 1.0230(3) 0.8805(3) 0.6949(3) 0.0323(7) Uani 1 1 d . . .
C13 C 0.9219(3) 0.8310(2) 0.5985(3) 0.0294(7) Uani 1 1 d . . .
H13A H 0.9291 0.7590 0.5895 0.035 Uiso 1 1 calc R . .
C14 C 1.1439(3) 0.8212(3) 0.7878(3) 0.0370(8) Uani 1 1 d . . .
C15 C 1.1694(4) 0.7202(3) 0.7277(3) 0.0475(10) Uani 1 1 d . . .
H15A H 1.0901 0.6762 0.7066 0.071 Uiso 1 1 calc R . .
H15B H 1.2461 0.6842 0.7865 0.071 Uiso 1 1 calc R . .
H15C H 1.1881 0.7363 0.6518 0.071 Uiso 1 1 calc R . .
C16 C 1.2728(3) 0.8861(3) 0.8171(4) 0.0530(10) Uani 1 1 d . . .
H16A H 1.2617 0.9513 0.8551 0.079 Uiso 1 1 calc R . .
H16B H 1.2897 0.8998 0.7398 0.079 Uiso 1 1 calc R . .
H16C H 1.3484 0.8484 0.8749 0.079 Uiso 1 1 calc R . .
C17 C 1.1135(3) 0.7967(2) 0.9056(3) 0.0297(7) Uani 1 1 d . . .
C18 C 1.1996(3) 0.8030(3) 1.0294(3) 0.0366(8) Uani 1 1 d . . .
H18A H 1.2880 0.8293 1.0583 0.044 Uiso 1 1 calc R . .
C19 C 1.1295(3) 0.7625(3) 1.1031(3) 0.0377(7) Uani 1 1 d . . .
H19A H 1.1619 0.7550 1.1910 0.045 Uiso 1 1 calc R . .
C20 C 1.0042(3) 0.7360(3) 1.0215(3) 0.0352(8) Uani 1 1 d . . .
H20A H 0.9355 0.7074 1.0462 0.042 Uiso 1 1 calc R . .
O1 O 0.8393(2) 0.59324(16) 0.6997(2) 0.0377(6) Uani 1 1 d . . .
C21 C 0.7571(4) 0.5270(3) 0.5990(4) 0.0555(11) Uani 1 1 d . . .
H21A H 0.7040 0.5681 0.5258 0.067 Uiso 1 1 calc R . .
H21B H 0.6959 0.4846 0.6268 0.067 Uiso 1 1 calc R . .
C22 C 0.8590(6) 0.4600(3) 0.5684(6) 0.0819(17) Uani 1 1 d . . .
H22A H 0.8866 0.4923 0.5030 0.098 Uiso 1 1 calc R . .
H22B H 0.8214 0.3912 0.5395 0.098 Uiso 1 1 calc R . .
C23 C 0.9778(5) 0.4522(3) 0.6917(5) 0.0677(13) Uani 1 1 d . . .
H23A H 0.9890 0.3808 0.7236 0.081 Uiso 1 1 calc R . .
H23B H 1.0615 0.4745 0.6807 0.081 Uiso 1 1 calc R . .
C24 C 0.9416(4) 0.5238(3) 0.7802(4) 0.0497(10) Uani 1 1 d . . .
H24A H 0.9059 0.4844 0.8356 0.060 Uiso 1 1 calc R . .
H24B H 1.0209 0.5629 0.8321 0.060 Uiso 1 1 calc R . .
O2 O 0.7481(2) 0.90530(16) 0.7958(2) 0.0332(5) Uani 1 1 d . . .
C25 C 0.6253(4) 0.9620(3) 0.7294(4) 0.0508(10) Uani 1 1 d . . .
H25A H 0.5486 0.9143 0.6988 0.061 Uiso 1 1 calc R . .
H25B H 0.6343 0.9991 0.6573 0.061 Uiso 1 1 calc R . .
C26 C 0.6047(4) 1.0367(3) 0.8213(4) 0.0613(11) Uani 1 1 d . . .
H26A H 0.5191 1.0226 0.8336 0.074 Uiso 1 1 calc R . .
H26B H 0.6026 1.1080 0.7905 0.074 Uiso 1 1 calc R . .
C27 C 0.7209(4) 1.0229(3) 0.9429(4) 0.0488(10) Uani 1 1 d . . .
H27A H 0.7550 1.0900 0.9813 0.059 Uiso 1 1 calc R . .
H27B H 0.6942 0.9813 1.0027 0.059 Uiso 1 1 calc R . .
C28 C 0.8249(4) 0.9670(3) 0.9035(3) 0.0435(9) Uani 1 1 d . . .
H28A H 0.8828 1.0166 0.8807 0.052 Uiso 1 1 calc R . .
H28B H 0.8816 0.9227 0.9717 0.052 Uiso 1 1 calc R . .
O3 O 0.7007(2) 0.68764(16) 0.8649(2) 0.0331(5) Uani 1 1 d . . .
C29 C 0.6636(3) 0.5796(2) 0.8692(3) 0.0386(8) Uani 1 1 d . . .
H29A H 0.7399 0.5398 0.9252 0.046 Uiso 1 1 calc R . .
H29B H 0.6351 0.5486 0.7851 0.046 Uiso 1 1 calc R . .
C30 C 0.5486(3) 0.5804(3) 0.9187(3) 0.0364(8) Uani 1 1 d . . .
H30A H 0.4621 0.5927 0.8511 0.044 Uiso 1 1 calc R . .
H30B H 0.5438 0.5152 0.9613 0.044 Uiso 1 1 calc R . .
C31 C 0.5859(4) 0.6695(3) 1.0095(3) 0.0416(8) Uani 1 1 d . . .
H31A H 0.6531 0.6486 1.0901 0.050 Uiso 1 1 calc R . .
H31C H 0.5065 0.6973 1.0242 0.050 Uiso 1 1 calc R . .
C32 C 0.6437(3) 0.7477(3) 0.9431(3) 0.0377(7) Uani 1 1 d . . .
H32C H 0.5729 0.7942 0.8912 0.045 Uiso 1 1 calc R . .
H32A H 0.7138 0.7894 1.0043 0.045 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
N1 V1 N2 176.06(9) . . ?
N1 V1 O2 90.02(10) . . ?
N2 V1 O2 91.17(10) . . ?
N1 V1 O3 92.97(9) . . ?
N2 V1 O3 90.84(9) . . ?
O2 V1 O3 87.46(8) . . ?
N1 V1 O1 88.72(11) . . ?
N2 V1 O1 90.47(10) . . ?
O2 V1 O1 174.17(8) . . ?
O3 V1 O1 86.92(8) . . ?
C1 N1 C4 105.3(2) . . ?
C1 N1 V1 122.1(2) . . ?
C4 N1 V1 132.21(19) . . ?
C17 N2 C20 105.3(2) . . ?
C17 N2 V1 129.8(2) . . ?
C20 N2 V1 123.64(19) . . ?
C2 C1 N1 111.3(3) . . ?
C1 C2 C3 106.4(3) . . ?
C4 C3 C2 106.9(3) . . ?
N1 C4 C3 110.0(3) . . ?
N1 C4 C5 122.9(3) . . ?
C3 C4 C5 126.9(3) . . ?
C8 C5 C4 109.5(3) . . ?
C8 C5 C6 111.4(3) . . ?
C4 C5 C6 109.1(3) . . ?
C8 C5 C7 110.4(3) . . ?
C4 C5 C7 109.7(3) . . ?
C6 C5 C7 106.7(3) . . ?
C9 C8 C13 116.7(3) . . ?
C9 C8 C5 121.3(3) . . ?
C13 C8 C5 122.0(3) . . ?
C8 C9 C10 120.2(3) . . ?
C9 C10 C11 121.6(3) . . ?
C12 C11 C10 120.2(3) . . ?
C11 C12 C13 117.2(3) . . ?
C11 C12 C14 120.3(3) . . ?
C13 C12 C14 122.4(3) . . ?
C12 C13 C8 124.1(3) . . ?
C17 C14 C16 111.7(3) . . ?
C17 C14 C15 109.9(3) . . ?
C16 C14 C15 106.2(3) . . ?
C17 C14 C12 109.0(2) . . ?
C16 C14 C12 109.8(3) . . ?
C15 C14 C12 110.3(3) . . ?
N2 C17 C18 110.4(3) . . ?
N2 C17 C14 121.4(3) . . ?
C18 C17 C14 128.1(3) . . ?
C19 C18 C17 106.6(3) . . ?
C20 C19 C18 106.2(3) . . ?
N2 C20 C19 111.4(3) . . ?
C21 O1 C24 104.0(3) . . ?
C21 O1 V1 128.9(2) . . ?
C24 O1 V1 126.2(2) . . ?
O1 C21 C22 103.8(4) . . ?
C21 C22 C23 104.6(4) . . ?
C24 C23 C22 104.5(3) . . ?
O1 C24 C23 105.4(3) . . ?
C28 O2 C25 107.4(2) . . ?
C28 O2 V1 126.98(19) . . ?
C25 O2 V1 125.6(2) . . ?
O2 C25 C26 106.6(3) . . ?
C25 C26 C27 107.0(3) . . ?
C28 C27 C26 103.5(3) . . ?
O2 C28 C27 105.1(3) . . ?
C29 O3 C32 108.3(2) . . ?
C29 O3 V1 126.41(18) . . ?
C32 O3 V1 124.83(19) . . ?
O3 C29 C30 105.6(2) . . ?
C31 C30 C29 102.0(3) . . ?
C30 C31 C32 103.0(3) . . ?
O3 C32 C31 105.9(3) . . ?
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 N1 2.143(2) . ?
V1 N2 2.165(2) . ?
V1 O2 2.168(2) . ?
V1 O3 2.174(2) . ?
V1 O1 2.200(2) . ?
N1 C1 1.374(4) . ?
N1 C4 1.375(4) . ?
N2 C17 1.370(4) . ?
N2 C20 1.368(4) . ?
C1 C2 1.365(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.383(4) . ?
C4 C5 1.520(4) . ?
C5 C8 1.526(5) . ?
C5 C6 1.533(5) . ?
C5 C7 1.551(5) . ?
C8 C9 1.383(5) . ?
C8 C13 1.398(4) . ?
C9 C10 1.391(5) . ?
C10 C11 1.374(5) . ?
C11 C12 1.385(5) . ?
C12 C13 1.389(4) . ?
C12 C14 1.546(4) . ?
C14 C17 1.512(5) . ?
C14 C16 1.535(5) . ?
C14 C15 1.537(5) . ?
C17 C18 1.385(4) . ?
C18 C19 1.396(5) . ?
C19 C20 1.369(4) . ?
O1 C21 1.448(4) . ?
O1 C24 1.455(4) . ?
C21 C22 1.512(6) . ?
C22 C23 1.523(7) . ?
C23 C24 1.508(6) . ?
O2 C28 1.447(4) . ?
O2 C25 1.451(4) . ?
C25 C26 1.490(5) . ?
C26 C27 1.504(6) . ?
C27 C28 1.507(5) . ?
O3 C29 1.453(4) . ?
O3 C32 1.457(4) . ?
C29 C30 1.506(5) . ?
C30 C31 1.500(5) . ?
C31 C32 1.508(5) . ?
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
N2 V1 N1 C1 169.3(19) . . . . ?
O2 V1 N1 C1 -83.1(3) . . . . ?
O3 V1 N1 C1 4.4(3) . . . . ?
O1 V1 N1 C1 91.2(3) . . . . ?
N2 V1 N1 C4 -19(2) . . . . ?
O2 V1 N1 C4 88.5(3) . . . . ?
O3 V1 N1 C4 176.0(3) . . . . ?
O1 V1 N1 C4 -97.2(3) . . . . ?
N1 V1 N2 C17 21(2) . . . . ?
O2 V1 N2 C17 -86.9(3) . . . . ?
O3 V1 N2 C17 -174.4(3) . . . . ?
O1 V1 N2 C17 98.7(3) . . . . ?
N1 V1 N2 C20 -174.0(19) . . . . ?
O2 V1 N2 C20 78.4(3) . . . . ?
O3 V1 N2 C20 -9.0(3) . . . . ?
O1 V1 N2 C20 -96.0(3) . . . . ?
C4 N1 C1 C2 0.6(4) . . . . ?
V1 N1 C1 C2 174.2(2) . . . . ?
N1 C1 C2 C3 -0.8(4) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C1 N1 C4 C3 -0.1(4) . . . . ?
V1 N1 C4 C3 -172.8(2) . . . . ?
C1 N1 C4 C5 -176.8(3) . . . . ?
V1 N1 C4 C5 10.6(5) . . . . ?
C2 C3 C4 N1 -0.4(4) . . . . ?
C2 C3 C4 C5 176.1(3) . . . . ?
N1 C4 C5 C8 -38.1(4) . . . . ?
C3 C4 C5 C8 145.9(3) . . . . ?
N1 C4 C5 C6 -160.2(3) . . . . ?
C3 C4 C5 C6 23.7(5) . . . . ?
N1 C4 C5 C7 83.3(4) . . . . ?
C3 C4 C5 C7 -92.8(4) . . . . ?
C4 C5 C8 C9 -90.4(4) . . . . ?
C6 C5 C8 C9 30.3(4) . . . . ?
C7 C5 C8 C9 148.6(3) . . . . ?
C4 C5 C8 C13 89.6(3) . . . . ?
C6 C5 C8 C13 -149.7(3) . . . . ?
C7 C5 C8 C13 -31.4(4) . . . . ?
C13 C8 C9 C10 -1.3(5) . . . . ?
C5 C8 C9 C10 178.7(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
C10 C11 C12 C13 -1.2(5) . . . . ?
C10 C11 C12 C14 179.9(3) . . . . ?
C11 C12 C13 C8 0.0(4) . . . . ?
C14 C12 C13 C8 179.0(3) . . . . ?
C9 C8 C13 C12 1.2(4) . . . . ?
C5 C8 C13 C12 -178.8(3) . . . . ?
C11 C12 C14 C17 82.9(4) . . . . ?
C13 C12 C14 C17 -96.0(3) . . . . ?
C11 C12 C14 C16 -39.7(4) . . . . ?
C13 C12 C14 C16 141.4(3) . . . . ?
C11 C12 C14 C15 -156.3(3) . . . . ?
C13 C12 C14 C15 24.8(4) . . . . ?
C20 N2 C17 C18 -1.1(4) . . . . ?
V1 N2 C17 C18 166.3(2) . . . . ?
C20 N2 C17 C14 174.9(3) . . . . ?
V1 N2 C17 C14 -17.8(5) . . . . ?
C16 C14 C17 N2 167.8(3) . . . . ?
C15 C14 C17 N2 -74.7(4) . . . . ?
C12 C14 C17 N2 46.4(4) . . . . ?
C16 C14 C17 C18 -17.0(5) . . . . ?
C15 C14 C17 C18 100.5(4) . . . . ?
C12 C14 C17 C18 -138.4(3) . . . . ?
N2 C17 C18 C19 1.5(4) . . . . ?
C14 C17 C18 C19 -174.1(3) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C17 N2 C20 C19 0.2(4) . . . . ?
V1 N2 C20 C19 -168.2(2) . . . . ?
C18 C19 C20 N2 0.7(4) . . . . ?
N1 V1 O1 C21 -2.4(3) . . . . ?
N2 V1 O1 C21 -178.5(3) . . . . ?
O2 V1 O1 C21 75.2(10) . . . . ?
O3 V1 O1 C21 90.6(3) . . . . ?
N1 V1 O1 C24 -169.7(2) . . . . ?
N2 V1 O1 C24 14.1(2) . . . . ?
O2 V1 O1 C24 -92.2(9) . . . . ?
O3 V1 O1 C24 -76.7(2) . . . . ?
C24 O1 C21 C22 -42.2(4) . . . . ?
V1 O1 C21 C22 148.3(3) . . . . ?
O1 C21 C22 C23 29.1(4) . . . . ?
C21 C22 C23 C24 -5.6(5) . . . . ?
C21 O1 C24 C23 38.9(4) . . . . ?
V1 O1 C24 C23 -151.2(2) . . . . ?
C22 C23 C24 O1 -19.8(4) . . . . ?
N1 V1 O2 C28 -179.6(2) . . . . ?
N2 V1 O2 C28 -3.4(2) . . . . ?
O3 V1 O2 C28 87.4(2) . . . . ?
O1 V1 O2 C28 102.9(9) . . . . ?
N1 V1 O2 C25 2.6(2) . . . . ?
N2 V1 O2 C25 178.9(2) . . . . ?
O3 V1 O2 C25 -90.3(2) . . . . ?
O1 V1 O2 C25 -74.9(10) . . . . ?
C28 O2 C25 C26 -20.7(4) . . . . ?
V1 O2 C25 C26 157.4(2) . . . . ?
O2 C25 C26 C27 0.9(4) . . . . ?
C25 C26 C27 C28 18.1(4) . . . . ?
C25 O2 C28 C27 32.3(4) . . . . ?
V1 O2 C28 C27 -145.7(2) . . . . ?
C26 C27 C28 O2 -30.6(4) . . . . ?
N1 V1 O3 C29 77.1(2) . . . . ?
N2 V1 O3 C29 -101.9(2) . . . . ?
O2 V1 O3 C29 167.0(2) . . . . ?
O1 V1 O3 C29 -11.5(2) . . . . ?
N1 V1 O3 C32 -94.3(2) . . . . ?
N2 V1 O3 C32 86.7(2) . . . . ?
O2 V1 O3 C32 -4.4(2) . . . . ?
O1 V1 O3 C32 177.2(2) . . . . ?
C32 O3 C29 C30 17.0(3) . . . . ?
V1 O3 C29 C30 -155.5(2) . . . . ?
O3 C29 C30 C31 -34.6(3) . . . . ?
C29 C30 C31 C32 38.4(3) . . . . ?
C29 O3 C32 C31 7.5(3) . . . . ?
V1 O3 C32 C31 -179.84(19) . . . . ?
C30 C31 C32 O3 -28.9(3) . . . . ?
