#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:41:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179731 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/27/7002746.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_7002746
loop_
_publ_author_name
'Rubčić, Mirta'
'Milić, Dalibor'
'Horvat, Gordan'
'Đilović, Ivica'
'Galić, Nives'
'Tomišić, Vladislav'
'Cindrić, Marina'
_publ_section_title
;
 Vanadium-induced formation of thiadiazole and thiazoline compounds.
 Mononuclear and dinuclear oxovanadium(v) complexes with open-chain and
 cyclized thiosemicarbazone ligands
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              9914
_journal_page_last               9923
_journal_paper_doi               10.1039/b913653c
_journal_year                    2009
_chemical_formula_moiety         'C32 H30 N6 O7 S2 V2'
_chemical_formula_sum            'C32 H30 N6 O7 S2 V2'
_chemical_formula_weight         776.62
_chemical_name_systematic
diethoxo-μ-oxo-dioxobis[2-(5-phenylamino-[1,3,4]thiadiazol-2-yl)-phenolato]divanadium(V)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                92.462(7)
_cell_angle_beta                 100.455(7)
_cell_angle_gamma                118.288(8)
_cell_formula_units_Z            2
_cell_length_a                   11.4910(9)
_cell_length_b                   11.8518(9)
_cell_length_c                   14.7813(13)
_cell_measurement_reflns_used    1717
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6066
_cell_measurement_theta_min      3.6790
_cell_volume                     1723.8(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_av_sigmaI/netI    0.3343
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12872
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.711
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5869
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.711
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0352P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                1896
_reflns_number_total             5869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913653c.txt
_cod_data_source_block           3b
_cod_database_code               7002746
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
H13N H 0.469(5) 0.762(5) 0.3336(17) 0.03(2) Uiso 1 1 d D . .
C11 C 1.0706(7) 1.2314(7) 0.3855(5) 0.041(2) Uani 1 1 d . . .
C12 C 1.0038(7) 1.1587(7) 0.4539(5) 0.0339(18) Uani 1 1 d . . .
C13 C 1.0714(6) 1.2070(6) 0.5493(5) 0.0307(18) Uani 1 1 d . . .
H13 H 1.0310 1.1621 0.5949 0.037 Uiso 1 1 calc R . .
C14 C 1.1911(7) 1.3151(7) 0.5746(5) 0.044(2) Uani 1 1 d . . .
H14 H 1.2324 1.3446 0.6374 0.053 Uiso 1 1 calc R . .
C15 C 1.2544(7) 1.3834(7) 0.5093(6) 0.055(2) Uani 1 1 d . . .
H15 H 1.3384 1.4580 0.5291 0.066 Uiso 1 1 calc R . .
C16 C 1.1972(7) 1.3449(6) 0.4147(5) 0.0398(19) Uani 1 1 d . . .
H16 H 1.2416 1.3930 0.3715 0.048 Uiso 1 1 calc R . .
C17 C 0.8681(6) 1.0455(6) 0.4243(5) 0.0342(19) Uani 1 1 d . . .
C18 C 0.6433(7) 0.8713(7) 0.3960(5) 0.037(2) Uani 1 1 d . . .
C19 C 0.4340(8) 0.7604(6) 0.4545(5) 0.0381(19) Uani 1 1 d . . .
C21 C 0.3467(7) 0.7651(7) 0.1399(5) 0.0365(19) Uani 1 1 d . . .
C22 C 0.3846(7) 0.8862(7) 0.1101(5) 0.0378(19) Uani 1 1 d . . .
C23 C 0.2809(6) 0.9073(7) 0.0598(4) 0.0368(19) Uani 1 1 d . . .
H23 H 0.3054 0.9893 0.0438 0.044 Uiso 1 1 calc R . .
C24 C 0.1461(8) 0.8138(8) 0.0333(5) 0.060(2) Uani 1 1 d . . .
H24 H 0.0802 0.8283 -0.0020 0.072 Uiso 1 1 calc R . .
C25 C 0.1174(7) 0.6975(9) 0.0633(5) 0.057(2) Uani 1 1 d . . .
H25 H 0.0277 0.6310 0.0466 0.069 Uiso 1 1 calc R . .
C26 C 0.2106(7) 0.6716(8) 0.1160(5) 0.054(2) Uani 1 1 d . . .
H26 H 0.1825 0.5912 0.1358 0.064 Uiso 1 1 calc R . .
C27 C 0.5242(7) 0.9860(7) 0.1297(4) 0.0370(19) Uani 1 1 d . . .
C28 C 0.7486(7) 1.1760(8) 0.1637(4) 0.0363(19) Uani 1 1 d . . .
C29 C 0.8708(7) 1.4131(7) 0.1872(5) 0.041(2) Uani 1 1 d . . .
C31 C 1.1474(7) 1.1454(7) 0.1362(5) 0.057(2) Uani 1 1 d . . .
H31A H 1.1782 1.0840 0.1526 0.068 Uiso 1 1 calc R . .
H31B H 1.1956 1.2202 0.1845 0.068 Uiso 1 1 calc R . .
C32 C 1.1787(6) 1.1857(7) 0.0470(5) 0.064(3) Uani 1 1 d . . .
H32A H 1.1335 1.1112 -0.0005 0.096 Uiso 1 1 calc R . .
H32B H 1.2750 1.2259 0.0525 0.096 Uiso 1 1 calc R . .
H32C H 1.1481 1.2463 0.0306 0.096 Uiso 1 1 calc R . .
C41 C 0.4917(7) 0.5041(7) 0.1786(5) 0.053(2) Uani 1 1 d . . .
H41A H 0.4997 0.4818 0.1169 0.064 Uiso 1 1 calc R . .
H41B H 0.4023 0.4952 0.1732 0.064 Uiso 1 1 calc R . .
C42 C 0.5078(6) 0.4116(7) 0.2421(5) 0.058(2) Uani 1 1 d . . .
H42A H 0.6009 0.4309 0.2563 0.086 Uiso 1 1 calc R . .
H42B H 0.4510 0.3239 0.2113 0.086 Uiso 1 1 calc R . .
H42C H 0.4817 0.4218 0.2988 0.086 Uiso 1 1 calc R . .
C110 C 0.4902(8) 0.7917(7) 0.5510(6) 0.062(2) Uani 1 1 d . . .
H110 H 0.5828 0.8233 0.5729 0.074 Uiso 1 1 calc R . .
C111 C 0.4102(8) 0.7764(7) 0.6133(6) 0.060(2) Uani 1 1 d . . .
H111 H 0.4486 0.8007 0.6768 0.072 Uiso 1 1 calc R . .
C112 C 0.2710(9) 0.7240(7) 0.5799(6) 0.055(2) Uani 1 1 d . . .
H112 H 0.2158 0.7124 0.6215 0.066 Uiso 1 1 calc R . .
C113 C 0.2142(8) 0.6893(7) 0.4857(6) 0.055(2) Uani 1 1 d . . .
H113 H 0.1206 0.6512 0.4638 0.066 Uiso 1 1 calc R . .
C114 C 0.2970(7) 0.7113(7) 0.4246(5) 0.050(2) Uani 1 1 d . . .
H114 H 0.2588 0.6924 0.3610 0.060 Uiso 1 1 calc R . .
C210 C 0.7827(7) 1.4324(7) 0.1156(5) 0.045(2) Uani 1 1 d . . .
H210 H 0.7214 1.3662 0.0674 0.054 Uiso 1 1 calc R . .
C211 C 0.7922(8) 1.5548(8) 0.1211(6) 0.056(2) Uani 1 1 d . . .
H211 H 0.7359 1.5702 0.0758 0.067 Uiso 1 1 calc R . .
C212 C 0.8831(8) 1.6525(8) 0.1919(6) 0.055(2) Uani 1 1 d . . .
H212 H 0.8842 1.7315 0.1958 0.066 Uiso 1 1 calc R . .
C213 C 0.9740(7) 1.6347(8) 0.2583(5) 0.056(2) Uani 1 1 d . . .
H213 H 1.0406 1.7031 0.3032 0.067 Uiso 1 1 calc R . .
C214 C 0.9626(7) 1.5130(8) 0.2556(5) 0.045(2) Uani 1 1 d . . .
H214 H 1.0189 1.4989 0.3018 0.054 Uiso 1 1 calc R . .
N11 N 0.8247(5) 0.9831(5) 0.3382(4) 0.0316(15) Uani 1 1 d . . .
N12 N 0.6938(5) 0.8815(5) 0.3215(4) 0.0368(15) Uani 1 1 d . . .
N13 N 0.5124(6) 0.7825(5) 0.3913(4) 0.0317(15) Uani 1 1 d D . .
N21 N 0.6267(5) 0.9599(5) 0.1511(4) 0.0369(15) Uani 1 1 d . . .
N22 N 0.7540(5) 1.0685(5) 0.1714(3) 0.0312(14) Uani 1 1 d . . .
N23 N 0.8592(6) 1.2912(6) 0.1894(4) 0.0426(16) Uani 1 1 d D . .
H23N H 0.9336 1.2903 0.2103 0.051 Uiso 1 1 calc RD . .
O4 O 0.7882(4) 0.8641(4) 0.1718(3) 0.0346(11) Uani 1 1 d . . .
O11 O 1.0389(4) 0.9830(4) 0.2801(3) 0.0383(12) Uani 1 1 d . . .
O12 O 1.0145(4) 1.1965(4) 0.2943(3) 0.0378(12) Uani 1 1 d . . .
O13 O 1.0041(4) 1.0866(4) 0.1311(3) 0.0344(12) Uani 1 1 d . . .
O21 O 0.5490(4) 0.7179(4) 0.0556(3) 0.0403(12) Uani 1 1 d . . .
O22 O 0.4388(4) 0.7436(4) 0.1927(3) 0.0376(12) Uani 1 1 d . . .
O23 O 0.5915(4) 0.6332(4) 0.2143(3) 0.0393(12) Uani 1 1 d . . .
S1 S 0.75540(18) 0.98391(19) 0.49149(13) 0.0436(6) Uani 1 1 d . . .
S2 S 0.58374(18) 1.15025(18) 0.13057(13) 0.0416(5) Uani 1 1 d . . .
V1 V 0.93268(11) 1.02076(12) 0.22686(8) 0.0361(4) Uani 1 1 d . . .
V2 V 0.60885(11) 0.77205(12) 0.16384(9) 0.0392(4) Uani 1 1 d . . .
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'
S S 0.1246 0.1234 '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
O12 C11 C16 118.2(7) . . ?
O12 C11 C12 122.1(6) . . ?
C16 C11 C12 119.7(7) . . ?
C13 C12 C11 117.3(6) . . ?
C13 C12 C17 122.7(6) . . ?
C11 C12 C17 119.9(6) . . ?
C14 C13 C12 121.5(7) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 121.0(7) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 122.1(7) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C11 118.4(7) . . ?
C15 C16 H16 120.8 . . ?
C11 C16 H16 120.8 . . ?
N11 C17 C12 120.3(6) . . ?
N11 C17 S1 114.4(5) . . ?
C12 C17 S1 125.3(6) . . ?
N12 C18 N13 119.9(7) . . ?
N12 C18 S1 113.9(5) . . ?
N13 C18 S1 126.2(6) . . ?
N13 C19 C114 119.8(7) . . ?
N13 C19 C110 122.0(7) . . ?
C114 C19 C110 118.1(7) . . ?
O22 C21 C26 121.4(7) . . ?
O22 C21 C22 120.4(6) . . ?
C26 C21 C22 118.1(7) . . ?
C21 C22 C23 118.2(6) . . ?
C21 C22 C27 121.1(6) . . ?
C23 C22 C27 120.7(7) . . ?
C24 C23 C22 124.0(7) . . ?
C24 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?
C25 C24 C23 114.4(7) . . ?
C25 C24 H24 122.8 . . ?
C23 C24 H24 122.8 . . ?
C26 C25 C24 125.0(8) . . ?
C26 C25 H25 117.5 . . ?
C24 C25 H25 117.5 . . ?
C25 C26 C21 120.2(7) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
N21 C27 C22 122.1(6) . . ?
N21 C27 S2 111.4(5) . . ?
C22 C27 S2 126.5(5) . . ?
N22 C28 N23 121.4(6) . . ?
N22 C28 S2 113.2(6) . . ?
N23 C28 S2 125.0(6) . . ?
C214 C29 N23 119.8(7) . . ?
C214 C29 C210 120.1(7) . . ?
N23 C29 C210 120.0(7) . . ?
O13 C31 C32 111.2(6) . . ?
O13 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
O13 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O23 C41 C42 110.6(6) . . ?
O23 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
O23 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C111 C110 C19 121.0(7) . . ?
C111 C110 H110 119.5 . . ?
C19 C110 H110 119.5 . . ?
C110 C111 C112 119.0(7) . . ?
C110 C111 H111 120.5 . . ?
C112 C111 H111 120.5 . . ?
C113 C112 C111 120.5(7) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C114 C113 C112 119.4(7) . . ?
C114 C113 H113 120.3 . . ?
C112 C113 H113 120.3 . . ?
C19 C114 C113 121.9(7) . . ?
C19 C114 H114 119.1 . . ?
C113 C114 H114 119.1 . . ?
C211 C210 C29 117.4(7) . . ?
C211 C210 H210 121.3 . . ?
C29 C210 H210 121.3 . . ?
C212 C211 C210 121.2(8) . . ?
C212 C211 H211 119.4 . . ?
C210 C211 H211 119.4 . . ?
C211 C212 C213 120.8(7) . . ?
C211 C212 H212 119.6 . . ?
C213 C212 H212 119.6 . . ?
C214 C213 C212 118.4(8) . . ?
C214 C213 H213 120.8 . . ?
C212 C213 H213 120.8 . . ?
C29 C214 C213 121.8(7) . . ?
C29 C214 H214 119.1 . . ?
C213 C214 H214 119.1 . . ?
C17 N11 N12 112.6(6) . . ?
C17 N11 V1 128.5(5) . . ?
N12 N11 V1 118.9(4) . . ?
C18 N12 N11 111.3(6) . . ?
C18 N12 V2 135.4(5) . . ?
N11 N12 V2 113.3(4) . . ?
C18 N13 C19 131.2(7) . . ?
C18 N13 H13N 108(4) . . ?
C19 N13 H13N 116(4) . . ?
C27 N21 N22 114.0(5) . . ?
C27 N21 V2 126.6(4) . . ?
N22 N21 V2 119.3(4) . . ?
C28 N22 N21 112.4(5) . . ?
C28 N22 V1 134.2(5) . . ?
N21 N22 V1 113.0(4) . . ?
C28 N23 C29 128.6(6) . . ?
C28 N23 H23N 115.7 . . ?
C29 N23 H23N 115.7 . . ?
V2 O4 V1 139.4(2) . . ?
C11 O12 V1 125.1(4) . . ?
C31 O13 V1 122.0(4) . . ?
C21 O22 V2 125.5(4) . . ?
C41 O23 V2 125.8(4) . . ?
C17 S1 C18 87.8(4) . . ?
C27 S2 C28 88.9(3) . . ?
O11 V1 O13 102.16(19) . . ?
O11 V1 O4 103.0(2) . . ?
O13 V1 O4 102.67(18) . . ?
O11 V1 O12 97.6(2) . . ?
O13 V1 O12 89.77(18) . . ?
O4 V1 O12 152.92(17) . . ?
O11 V1 N11 92.76(19) . . ?
O13 V1 N11 162.65(19) . . ?
O4 V1 N11 82.2(2) . . ?
O12 V1 N11 79.40(19) . . ?
O11 V1 N22 169.25(19) . . ?
O13 V1 N22 88.47(18) . . ?
O4 V1 N22 75.84(18) . . ?
O12 V1 N22 80.63(18) . . ?
N11 V1 N22 76.49(18) . . ?
O21 V2 O23 103.4(2) . . ?
O21 V2 O4 102.8(2) . . ?
O23 V2 O4 102.86(18) . . ?
O21 V2 O22 96.49(19) . . ?
O23 V2 O22 89.55(18) . . ?
O4 V2 O22 153.80(18) . . ?
O21 V2 N21 95.0(2) . . ?
O23 V2 N21 159.8(2) . . ?
O4 V2 N21 80.91(19) . . ?
O22 V2 N21 79.89(19) . . ?
O21 V2 N12 171.1(2) . . ?
O23 V2 N12 85.05(19) . . ?
O4 V2 N12 77.66(19) . . ?
O22 V2 N12 80.59(18) . . ?
N21 V2 N12 76.31(18) . . ?
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
C11 O12 1.337(7) . ?
C11 C16 1.407(8) . ?
C11 C12 1.443(8) . ?
C12 C13 1.425(8) . ?
C12 C17 1.464(9) . ?
C13 C14 1.333(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 N11 1.325(7) . ?
C17 S1 1.682(7) . ?
C18 N12 1.319(7) . ?
C18 N13 1.353(8) . ?
C18 S1 1.726(7) . ?
C19 N13 1.362(8) . ?
C19 C114 1.367(8) . ?
C19 C110 1.408(9) . ?
C21 O22 1.328(7) . ?
C21 C26 1.387(8) . ?
C21 C22 1.406(8) . ?
C22 C23 1.418(8) . ?
C22 C27 1.435(8) . ?
C23 C24 1.376(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.370(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N21 1.343(7) . ?
C27 S2 1.729(7) . ?
C28 N22 1.313(7) . ?
C28 N23 1.326(8) . ?
C28 S2 1.740(7) . ?
C29 C214 1.365(9) . ?
C29 N23 1.389(7) . ?
C29 C210 1.431(9) . ?
C31 O13 1.438(7) . ?
C31 C32 1.470(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C41 O23 1.408(7) . ?
C41 C42 1.529(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C110 C111 1.374(8) . ?
C110 H110 0.9300 . ?
C111 C112 1.390(9) . ?
C111 H111 0.9300 . ?
C112 C113 1.378(9) . ?
C112 H112 0.9300 . ?
C113 C114 1.375(8) . ?
C113 H113 0.9300 . ?
C114 H114 0.9300 . ?
C210 C211 1.400(9) . ?
C210 H210 0.9300 . ?
C211 C212 1.371(9) . ?
C211 H211 0.9300 . ?
C212 C213 1.397(9) . ?
C212 H212 0.9300 . ?
C213 C214 1.383(9) . ?
C213 H213 0.9300 . ?
C214 H214 0.9300 . ?
N11 N12 1.377(6) . ?
N11 V1 2.174(5) . ?
N12 V2 2.405(6) . ?
N13 H13N 0.864(19) . ?
N21 N22 1.382(6) . ?
N21 V2 2.157(5) . ?
N22 V1 2.395(5) . ?
N23 H23N 0.8600 . ?
O4 V2 1.794(4) . ?
O4 V1 1.823(4) . ?
O11 V1 1.583(4) . ?
O12 V1 1.960(4) . ?
O13 V1 1.787(4) . ?
O21 V2 1.594(4) . ?
O22 V2 1.951(4) . ?
O23 V2 1.775(4) . ?
